REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fec_1_A DATA FIRST_RESID 46 DATA SEQUENCE SIRWKLVSEM KAENIKSFLR SFTKLPHLAG TEQNFLLAKK IQTQWKKFGL DATA SEQUENCE DSAKLVHYDV LLSYPNETNA NYISIVDEHE TEIFKTSXXX XPPDGYENVT DATA SEQUENCE NIVPPYNAFS AQGMPEGDLV YVNYARTEDF FKLEREMGIN CTGKIVIARY DATA SEQUENCE GKIFRGNKVK NAMLAGAIGI ILYSDPADYF APEVQPYPKG WNLPGTAAQR DATA SEQUENCE GNVLNLNGAG DPLTPGYPAK EYTFRLDVEE GVGIPRIPVH PIGYNDAEIL DATA SEQUENCE LRYLGGIAPP DKSWKGALNV SYSIGPGFTG SXSFRKVRMH VYNINKITRI DATA SEQUENCE YNVVGTIRGS VEPDRYVILG GHRDSWVFGA IDPTSGVAVL QEIARSFGKL DATA SEQUENCE MSKGWRPRRT IIFASWDAEE FGLLGSTEWA EENVKILQER SIAYINSDSS DATA SEQUENCE IEGNYTLRVD CTPLLYQLVY KLTKEIPSPD DGFESKSLYE SWLEKDPSPE DATA SEQUENCE NKNLPRINKL GSGSDFEAYF QRLGIASGRA RYTKNKKTDK YSSYPVYHTI DATA SEQUENCE YETFELVEKF YDPTFKKQLS VAQLRGALVY ELVDSKIIPF NIQDYAEALK DATA SEQUENCE NYAASIYNLS KKHDQQLTDH GVSFDSLFSA VKNFSEAASD FHKRLIQVDL DATA SEQUENCE NNPIAVRMMN DQLMLLERAF IDPLGLPGKL FYRHIIFAPS SHNKYAGESF DATA SEQUENCE PGIYDAIFDI ENKANSRLAW KEVKKHISIA AFTIQAAAGT LKEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.606 174.600 0.010 0.000 1.055 46 S CA 0.000 58.213 58.200 0.021 0.000 1.107 46 S CB 0.000 63.223 63.200 0.038 0.000 0.593 47 I N 1.158 121.687 120.570 -0.068 0.000 2.226 47 I HA -0.082 4.089 4.170 0.002 0.000 0.245 47 I C 2.782 178.573 176.117 -0.543 0.000 1.100 47 I CA 1.848 62.985 61.300 -0.272 0.000 1.374 47 I CB -1.117 36.735 38.000 -0.246 0.000 1.057 47 I HN 0.881 nan 8.210 nan 0.000 0.413 48 R N 0.047 120.193 120.500 -0.590 0.000 2.081 48 R HA -0.252 4.089 4.340 0.002 0.000 0.235 48 R C 2.418 178.547 176.300 -0.284 0.000 1.131 48 R CA 1.963 57.688 56.100 -0.625 0.000 0.960 48 R CB -0.534 29.592 30.300 -0.290 0.000 0.856 48 R HN 0.413 nan 8.270 nan 0.000 0.436 49 W N 1.530 122.671 121.300 -0.266 0.000 2.363 49 W HA -0.129 4.532 4.660 0.002 0.000 0.296 49 W C 1.561 177.949 176.519 -0.219 0.000 1.212 49 W CA 1.486 58.715 57.345 -0.193 0.000 1.260 49 W CB 0.135 29.519 29.460 -0.126 0.000 1.131 49 W HN -0.006 nan 8.180 nan 0.000 0.530 50 K N -0.105 120.288 120.400 -0.013 0.000 2.097 50 K HA -0.203 4.118 4.320 0.002 0.000 0.205 50 K C 1.928 178.278 176.600 -0.417 0.000 1.050 50 K CA 1.545 57.717 56.287 -0.191 0.000 0.938 50 K CB -0.726 31.726 32.500 -0.080 0.000 0.718 50 K HN 0.182 nan 8.250 nan 0.000 0.442 51 L N 0.914 121.840 121.223 -0.495 0.000 1.994 51 L HA -0.182 4.159 4.340 0.002 0.000 0.208 51 L C 2.036 178.605 176.870 -0.503 0.000 1.071 51 L CA 1.541 56.029 54.840 -0.587 0.000 0.745 51 L CB -0.302 41.303 42.059 -0.756 0.000 0.892 51 L HN -0.101 nan 8.230 nan 0.000 0.431 52 V N -1.268 118.362 119.914 -0.474 0.000 2.358 52 V HA -0.230 3.891 4.120 0.002 0.000 0.246 52 V C 2.683 178.493 176.094 -0.473 0.000 1.047 52 V CA 1.845 63.899 62.300 -0.410 0.000 1.035 52 V CB -0.418 31.198 31.823 -0.345 0.000 0.658 52 V HN 0.618 nan 8.190 nan 0.000 0.452 53 S N -0.651 114.622 115.700 -0.711 0.000 2.453 53 S HA -0.171 4.300 4.470 0.002 0.000 0.231 53 S C 1.944 176.252 174.600 -0.487 0.000 1.005 53 S CA 1.376 59.123 58.200 -0.754 0.000 0.949 53 S CB -0.194 62.119 63.200 -1.478 0.000 0.774 53 S HN 0.635 nan 8.310 nan 0.000 0.510 54 E N 1.092 121.035 120.200 -0.428 0.000 2.150 54 E HA 0.032 4.383 4.350 0.002 0.000 0.193 54 E C 0.486 176.943 176.600 -0.238 0.000 0.985 54 E CA 0.696 56.918 56.400 -0.296 0.000 0.814 54 E CB -0.242 29.290 29.700 -0.281 0.000 0.752 54 E HN 0.573 nan 8.360 nan 0.000 0.466 55 M N 1.333 120.784 119.600 -0.247 0.000 2.245 55 M HA 0.125 4.606 4.480 0.002 0.000 0.344 55 M C -0.222 175.996 176.300 -0.136 0.000 1.170 55 M CA 0.397 55.594 55.300 -0.172 0.000 1.135 55 M CB 0.694 33.197 32.600 -0.163 0.000 1.574 55 M HN -0.250 nan 8.290 nan 0.000 0.452 56 K N 1.342 121.688 120.400 -0.090 0.000 2.427 56 K HA 0.467 4.788 4.320 0.002 0.000 0.252 56 K C 0.227 176.802 176.600 -0.041 0.000 0.931 56 K CA -0.411 55.829 56.287 -0.079 0.000 0.793 56 K CB 1.744 34.188 32.500 -0.094 0.000 1.211 56 K HN 0.753 nan 8.250 nan 0.000 0.426 57 A N 1.768 124.575 122.820 -0.022 0.000 1.917 57 A HA -0.233 4.088 4.320 0.002 0.000 0.219 57 A C 1.917 179.473 177.584 -0.046 0.000 1.182 57 A CA 2.231 54.291 52.037 0.038 0.000 0.633 57 A CB -0.265 18.778 19.000 0.072 0.000 0.819 57 A HN 0.779 nan 8.150 nan 0.000 0.448 58 E N 0.634 120.773 120.200 -0.103 0.000 2.153 58 E HA -0.158 4.193 4.350 0.002 0.000 0.194 58 E C 1.703 178.161 176.600 -0.236 0.000 0.988 58 E CA 1.597 57.885 56.400 -0.186 0.000 0.811 58 E CB -0.287 29.325 29.700 -0.148 0.000 0.746 58 E HN 0.601 nan 8.360 nan 0.000 0.466 59 N N 0.081 118.670 118.700 -0.186 0.000 2.142 59 N HA -0.088 4.653 4.740 0.002 0.000 0.186 59 N C 1.918 177.336 175.510 -0.154 0.000 1.023 59 N CA 1.232 54.129 53.050 -0.255 0.000 0.852 59 N CB -0.262 38.133 38.487 -0.154 0.000 0.998 59 N HN 0.280 nan 8.380 nan 0.000 0.424 60 I N 1.301 121.894 120.570 0.039 0.000 2.208 60 I HA -0.277 3.894 4.170 0.002 0.000 0.245 60 I C 2.457 178.593 176.117 0.031 0.000 1.097 60 I CA 1.138 62.557 61.300 0.198 0.000 1.363 60 I CB -0.173 37.975 38.000 0.247 0.000 1.051 60 I HN 0.152 nan 8.210 nan 0.000 0.413 61 K N 0.465 120.632 120.400 -0.388 0.000 2.026 61 K HA -0.219 4.102 4.320 0.002 0.000 0.208 61 K C 2.392 178.795 176.600 -0.329 0.000 1.048 61 K CA 1.908 57.706 56.287 -0.815 0.000 0.929 61 K CB -0.140 31.625 32.500 -1.225 0.000 0.713 61 K HN 0.105 nan 8.250 nan 0.000 0.439 62 S N -0.349 115.132 115.700 -0.364 0.000 2.368 62 S HA -0.115 4.356 4.470 0.002 0.000 0.225 62 S C 1.740 176.086 174.600 -0.423 0.000 1.030 62 S CA 1.079 59.037 58.200 -0.403 0.000 0.999 62 S CB -0.342 62.577 63.200 -0.468 0.000 0.844 62 S HN 0.315 nan 8.310 nan 0.000 0.459 63 F N 1.333 121.096 119.950 -0.312 0.000 2.095 63 F HA -0.022 4.506 4.527 0.002 0.000 0.298 63 F C 2.100 177.549 175.800 -0.586 0.000 1.104 63 F CA 0.896 58.567 58.000 -0.548 0.000 1.232 63 F CB -1.061 37.797 39.000 -0.237 0.000 0.987 63 F HN 0.236 nan 8.300 nan 0.000 0.475 64 L N 0.434 121.695 121.223 0.063 0.000 2.042 64 L HA -0.199 4.142 4.340 0.002 0.000 0.210 64 L C 2.542 179.472 176.870 0.099 0.000 1.076 64 L CA 1.732 56.712 54.840 0.233 0.000 0.749 64 L CB -0.684 41.663 42.059 0.480 0.000 0.893 64 L HN 0.021 nan 8.230 nan 0.000 0.432 65 R N -0.234 120.152 120.500 -0.191 0.000 2.096 65 R HA -0.126 4.215 4.340 0.002 0.000 0.235 65 R C 2.447 178.539 176.300 -0.347 0.000 1.127 65 R CA 1.807 57.520 56.100 -0.646 0.000 0.968 65 R CB -0.865 28.835 30.300 -1.000 0.000 0.861 65 R HN 0.650 nan 8.270 nan 0.000 0.440 66 S N -0.954 114.530 115.700 -0.361 0.000 2.447 66 S HA -0.052 4.419 4.470 0.002 0.000 0.233 66 S C 1.172 175.737 174.600 -0.059 0.000 1.006 66 S CA 0.643 58.670 58.200 -0.289 0.000 0.957 66 S CB -0.288 62.658 63.200 -0.422 0.000 0.773 66 S HN 0.290 nan 8.310 nan 0.000 0.507 67 F N 2.451 122.409 119.950 0.013 0.000 2.695 67 F HA 0.322 4.850 4.527 0.002 0.000 0.303 67 F C 1.764 177.583 175.800 0.031 0.000 1.091 67 F CA -0.173 57.808 58.000 -0.032 0.000 1.300 67 F CB -0.351 38.616 39.000 -0.055 0.000 1.071 67 F HN 0.411 nan 8.300 nan 0.000 0.578 68 T N -4.684 110.037 114.554 0.278 0.000 3.145 68 T HA 0.178 4.529 4.350 0.002 0.000 0.281 68 T C 1.306 176.176 174.700 0.284 0.000 1.003 68 T CA -0.266 62.047 62.100 0.356 0.000 0.901 68 T CB -0.029 69.055 68.868 0.359 0.000 1.112 68 T HN 0.079 nan 8.240 nan 0.000 0.535 69 K N 0.758 121.300 120.400 0.236 0.000 2.167 69 K HA 0.300 4.621 4.320 0.002 0.000 0.203 69 K C 0.388 177.219 176.600 0.385 0.000 1.052 69 K CA 0.634 57.054 56.287 0.222 0.000 0.956 69 K CB 0.109 32.678 32.500 0.114 0.000 0.735 69 K HN 0.369 nan 8.250 nan 0.000 0.451 70 L N 0.526 122.038 121.223 0.481 0.000 2.350 70 L HA 0.406 4.747 4.340 0.002 0.000 0.260 70 L C -2.665 174.530 176.870 0.543 0.000 1.015 70 L CA -2.832 52.331 54.840 0.538 0.000 0.821 70 L CB 1.970 44.212 42.059 0.305 0.000 1.370 70 L HN -0.269 nan 8.230 nan 0.000 0.416 71 P HA 0.140 nan 4.420 nan 0.000 0.272 71 P C -1.307 176.082 177.300 0.149 0.000 1.223 71 P CA 0.022 63.099 63.100 -0.038 0.000 0.784 71 P CB 0.215 31.786 31.700 -0.216 0.000 0.923 72 H N -0.127 118.959 119.070 0.027 0.000 2.514 72 H HA 0.493 5.050 4.556 0.002 0.000 0.226 72 H C -0.747 174.606 175.328 0.041 0.000 1.421 72 H CA -0.976 55.101 56.048 0.049 0.000 1.394 72 H CB -0.641 29.154 29.762 0.055 0.000 1.701 72 H HN 0.106 nan 8.280 nan 0.000 0.515 73 L N 1.836 123.075 121.223 0.026 0.000 2.397 73 L HA 0.605 4.946 4.340 0.002 0.000 0.271 73 L C 0.435 177.384 176.870 0.131 0.000 1.148 73 L CA -0.150 54.718 54.840 0.047 0.000 0.825 73 L CB 0.427 42.578 42.059 0.153 0.000 1.117 73 L HN 0.700 nan 8.230 nan 0.000 0.456 74 A N 3.429 126.331 122.820 0.137 0.000 2.498 74 A HA 0.457 4.778 4.320 0.002 0.000 0.239 74 A C 1.296 178.938 177.584 0.098 0.000 1.068 74 A CA 0.381 52.480 52.037 0.104 0.000 0.766 74 A CB -0.597 18.426 19.000 0.039 0.000 1.003 74 A HN 1.921 nan 8.150 nan 0.000 0.497 75 G N 1.029 109.898 108.800 0.116 0.000 2.179 75 G HA2 -0.175 3.786 3.960 0.002 0.000 0.260 75 G HA3 -0.175 3.786 3.960 0.002 0.000 0.260 75 G C 0.542 175.503 174.900 0.102 0.000 0.977 75 G CA 1.257 46.429 45.100 0.121 0.000 0.641 75 G HN 2.149 nan 8.290 nan 0.000 0.533 76 T N -2.355 112.264 114.554 0.107 0.000 2.944 76 T HA 0.680 5.031 4.350 0.002 0.000 0.284 76 T C 1.004 175.764 174.700 0.099 0.000 1.010 76 T CA 0.495 62.625 62.100 0.051 0.000 1.025 76 T CB 2.303 71.196 68.868 0.041 0.000 1.079 76 T HN 0.131 nan 8.240 nan 0.000 0.516 77 E N 0.674 120.915 120.200 0.068 0.000 2.085 77 E HA -0.205 4.146 4.350 0.002 0.000 0.194 77 E C 2.112 178.795 176.600 0.138 0.000 0.994 77 E CA 1.784 58.252 56.400 0.112 0.000 0.801 77 E CB -0.442 29.299 29.700 0.069 0.000 0.743 77 E HN 0.786 nan 8.360 nan 0.000 0.453 78 Q N -0.439 119.425 119.800 0.106 0.000 2.124 78 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 78 Q C 1.854 177.915 176.000 0.102 0.000 0.977 78 Q CA 1.421 57.285 55.803 0.102 0.000 0.850 78 Q CB -0.190 28.622 28.738 0.123 0.000 0.901 78 Q HN 0.223 nan 8.270 nan 0.000 0.429 79 N N -0.188 118.600 118.700 0.146 0.000 2.409 79 N HA -0.106 4.635 4.740 0.002 0.000 0.179 79 N C 1.078 176.654 175.510 0.110 0.000 1.032 79 N CA 0.426 53.560 53.050 0.141 0.000 0.898 79 N CB 0.002 38.604 38.487 0.192 0.000 0.971 79 N HN 0.190 nan 8.380 nan 0.000 0.441 80 F N 0.801 120.729 119.950 -0.037 0.000 2.163 80 F HA 0.089 4.617 4.527 0.002 0.000 0.297 80 F C 1.671 177.350 175.800 -0.200 0.000 1.094 80 F CA 0.986 58.875 58.000 -0.184 0.000 1.290 80 F CB -0.331 38.509 39.000 -0.266 0.000 1.017 80 F HN -0.012 nan 8.300 nan 0.000 0.483 81 L N -0.230 120.865 121.223 -0.213 0.000 2.042 81 L HA -0.218 4.123 4.340 0.002 0.000 0.210 81 L C 2.450 179.140 176.870 -0.300 0.000 1.076 81 L CA 1.094 55.752 54.840 -0.305 0.000 0.749 81 L CB -0.929 41.061 42.059 -0.116 0.000 0.893 81 L HN 0.283 nan 8.230 nan 0.000 0.432 82 L N 0.188 121.275 121.223 -0.227 0.000 2.083 82 L HA -0.129 4.212 4.340 0.002 0.000 0.209 82 L C 2.651 179.287 176.870 -0.391 0.000 1.083 82 L CA 1.898 56.559 54.840 -0.298 0.000 0.752 82 L CB -0.685 41.190 42.059 -0.306 0.000 0.899 82 L HN 0.144 nan 8.230 nan 0.000 0.433 83 A N -0.496 122.112 122.820 -0.353 0.000 1.883 83 A HA -0.261 4.060 4.320 0.002 0.000 0.217 83 A C 2.352 179.649 177.584 -0.478 0.000 1.186 83 A CA 2.109 53.911 52.037 -0.391 0.000 0.624 83 A CB -0.553 18.286 19.000 -0.269 0.000 0.822 83 A HN 0.508 nan 8.150 nan 0.000 0.444 84 K N -0.533 119.536 120.400 -0.551 0.000 2.097 84 K HA -0.170 4.151 4.320 0.002 0.000 0.206 84 K C 2.228 178.598 176.600 -0.383 0.000 1.049 84 K CA 1.612 57.600 56.287 -0.498 0.000 0.933 84 K CB -0.152 31.996 32.500 -0.587 0.000 0.717 84 K HN 0.546 nan 8.250 nan 0.000 0.442 85 K N 1.353 121.546 120.400 -0.344 0.000 2.057 85 K HA -0.111 4.210 4.320 0.002 0.000 0.207 85 K C 2.028 178.435 176.600 -0.322 0.000 1.049 85 K CA 1.109 57.248 56.287 -0.247 0.000 0.931 85 K CB -0.037 32.383 32.500 -0.134 0.000 0.714 85 K HN 0.036 nan 8.250 nan 0.000 0.440 86 I N 1.140 121.417 120.570 -0.488 0.000 2.226 86 I HA -0.309 3.862 4.170 0.002 0.000 0.245 86 I C 2.827 178.391 176.117 -0.922 0.000 1.100 86 I CA 1.407 62.269 61.300 -0.731 0.000 1.374 86 I CB -0.307 37.157 38.000 -0.893 0.000 1.057 86 I HN 0.432 nan 8.210 nan 0.000 0.413 87 Q N 0.513 119.881 119.800 -0.719 0.000 2.050 87 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 87 Q C 2.109 177.910 176.000 -0.333 0.000 0.980 87 Q CA 2.338 57.827 55.803 -0.524 0.000 0.840 87 Q CB -0.052 28.474 28.738 -0.355 0.000 0.898 87 Q HN 0.406 nan 8.270 nan 0.000 0.424 88 T N 1.071 115.443 114.554 -0.303 0.000 2.720 88 T HA -0.194 4.157 4.350 0.002 0.000 0.268 88 T C 1.727 176.260 174.700 -0.278 0.000 1.037 88 T CA 1.687 63.652 62.100 -0.224 0.000 1.144 88 T CB -0.166 68.589 68.868 -0.188 0.000 0.864 88 T HN 0.424 nan 8.240 nan 0.000 0.444 89 Q N -0.563 119.006 119.800 -0.385 0.000 2.084 89 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 89 Q C 2.232 177.668 176.000 -0.940 0.000 0.978 89 Q CA 1.321 56.727 55.803 -0.662 0.000 0.844 89 Q CB -0.154 28.247 28.738 -0.562 0.000 0.898 89 Q HN 0.559 nan 8.270 nan 0.000 0.426 90 W N 1.398 122.283 121.300 -0.690 0.000 2.363 90 W HA -0.089 4.572 4.660 0.002 0.000 0.296 90 W C 1.885 178.224 176.519 -0.301 0.000 1.212 90 W CA 0.675 57.738 57.345 -0.471 0.000 1.260 90 W CB -0.445 28.839 29.460 -0.293 0.000 1.131 90 W HN 0.139 nan 8.180 nan 0.000 0.530 91 K N 0.284 120.670 120.400 -0.024 0.000 2.057 91 K HA -0.186 4.135 4.320 0.002 0.000 0.206 91 K C 2.026 178.610 176.600 -0.027 0.000 1.050 91 K CA 1.553 57.831 56.287 -0.014 0.000 0.935 91 K CB -0.386 32.095 32.500 -0.032 0.000 0.715 91 K HN 0.006 nan 8.250 nan 0.000 0.439 92 K N 0.403 120.733 120.400 -0.115 0.000 2.097 92 K HA -0.137 4.184 4.320 0.002 0.000 0.206 92 K C 1.695 178.370 176.600 0.125 0.000 1.049 92 K CA 1.288 57.549 56.287 -0.043 0.000 0.933 92 K CB -0.031 32.406 32.500 -0.105 0.000 0.717 92 K HN -0.022 nan 8.250 nan 0.000 0.442 93 F N 0.065 120.053 119.950 0.063 0.000 2.451 93 F HA 0.106 4.634 4.527 0.002 0.000 0.299 93 F C 1.755 177.571 175.800 0.027 0.000 1.101 93 F CA 1.094 59.120 58.000 0.043 0.000 1.436 93 F CB -0.443 38.566 39.000 0.015 0.000 1.074 93 F HN 0.393 nan 8.300 nan 0.000 0.553 94 G N -0.345 108.569 108.800 0.191 0.000 2.154 94 G HA2 -0.214 3.747 3.960 0.002 0.000 0.186 94 G HA3 -0.214 3.747 3.960 0.002 0.000 0.186 94 G C 0.048 175.001 174.900 0.089 0.000 1.000 94 G CA -0.443 44.732 45.100 0.124 0.000 0.664 94 G HN 0.148 nan 8.290 nan 0.000 0.513 95 L N 1.213 122.467 121.223 0.051 0.000 2.483 95 L HA 0.292 4.633 4.340 0.002 0.000 0.275 95 L C 1.608 178.497 176.870 0.031 0.000 1.220 95 L CA 0.658 55.493 54.840 -0.008 0.000 0.833 95 L CB 0.447 42.421 42.059 -0.143 0.000 1.102 95 L HN 0.111 nan 8.230 nan 0.000 0.490 96 D N -0.566 119.855 120.400 0.035 0.000 2.178 96 D HA -0.026 4.615 4.640 0.002 0.000 0.202 96 D C 0.488 176.818 176.300 0.051 0.000 0.974 96 D CA 1.105 55.131 54.000 0.044 0.000 0.841 96 D CB 0.203 41.028 40.800 0.042 0.000 0.953 96 D HN 0.587 nan 8.370 nan 0.000 0.478 97 S N -1.348 114.387 115.700 0.059 0.000 2.607 97 S HA 0.768 5.239 4.470 0.002 0.000 0.273 97 S C -1.307 173.363 174.600 0.117 0.000 1.148 97 S CA -0.801 57.447 58.200 0.079 0.000 0.833 97 S CB 2.881 66.132 63.200 0.085 0.000 1.130 97 S HN 0.090 nan 8.310 nan 0.000 0.470 98 A N 1.890 124.791 122.820 0.135 0.000 2.579 98 A HA 0.630 4.951 4.320 0.002 0.000 0.288 98 A C -0.774 176.877 177.584 0.112 0.000 1.079 98 A CA -0.844 51.320 52.037 0.213 0.000 0.889 98 A CB 0.730 19.886 19.000 0.261 0.000 1.439 98 A HN 0.986 nan 8.150 nan 0.000 0.399 99 K N 3.035 123.509 120.400 0.123 0.000 2.328 99 K HA 0.794 5.115 4.320 0.002 0.000 0.246 99 K C -1.308 175.346 176.600 0.090 0.000 0.955 99 K CA -0.730 55.615 56.287 0.096 0.000 0.817 99 K CB 1.815 34.389 32.500 0.124 0.000 1.208 99 K HN 0.494 nan 8.250 nan 0.000 0.432 100 L N 1.998 123.283 121.223 0.104 0.000 2.276 100 L HA 0.354 4.695 4.340 0.002 0.000 0.286 100 L C -0.541 176.463 176.870 0.224 0.000 1.061 100 L CA -1.168 53.777 54.840 0.175 0.000 0.807 100 L CB 1.495 43.688 42.059 0.223 0.000 1.177 100 L HN 0.318 nan 8.230 nan 0.000 0.429 101 V N 3.159 123.203 119.914 0.217 0.000 2.378 101 V HA 0.339 4.460 4.120 0.002 0.000 0.288 101 V C -0.092 175.991 176.094 -0.019 0.000 1.016 101 V CA -0.680 61.681 62.300 0.102 0.000 0.840 101 V CB 1.201 33.160 31.823 0.227 0.000 0.994 101 V HN 0.740 nan 8.190 nan 0.000 0.431 102 H N 3.591 122.507 119.070 -0.256 0.000 2.616 102 H HA 0.750 5.307 4.556 0.002 0.000 0.353 102 H C -1.947 172.886 175.328 -0.824 0.000 1.170 102 H CA -0.804 54.978 56.048 -0.442 0.000 1.212 102 H CB 2.085 31.587 29.762 -0.433 0.000 1.653 102 H HN 0.458 nan 8.280 nan 0.000 0.537 103 Y N -0.687 119.628 120.300 0.024 0.000 2.588 103 Y HA 0.232 4.783 4.550 0.002 0.000 0.343 103 Y C -0.701 175.181 175.900 -0.030 0.000 1.065 103 Y CA -1.056 57.042 58.100 -0.004 0.000 1.038 103 Y CB 2.108 40.560 38.460 -0.013 0.000 1.297 103 Y HN 0.592 nan 8.280 nan 0.000 0.467 104 D N 2.475 122.950 120.400 0.124 0.000 2.453 104 D HA 0.478 5.119 4.640 0.002 0.000 0.238 104 D C -0.895 175.416 176.300 0.018 0.000 1.088 104 D CA -0.068 53.948 54.000 0.026 0.000 0.854 104 D CB 1.751 42.550 40.800 -0.002 0.000 1.076 104 D HN 0.397 nan 8.370 nan 0.000 0.533 105 V N -0.407 119.510 119.914 0.004 0.000 3.074 105 V HA 0.555 4.676 4.120 0.002 0.000 0.314 105 V C -0.404 175.690 176.094 -0.001 0.000 1.117 105 V CA -1.195 61.101 62.300 -0.006 0.000 1.014 105 V CB 2.178 33.996 31.823 -0.009 0.000 1.057 105 V HN 0.245 nan 8.190 nan 0.000 0.438 106 L N 2.765 124.006 121.223 0.030 0.000 2.369 106 L HA 0.504 4.845 4.340 0.002 0.000 0.279 106 L C -0.318 176.667 176.870 0.193 0.000 1.108 106 L CA 0.640 55.545 54.840 0.107 0.000 0.852 106 L CB -0.308 41.843 42.059 0.153 0.000 1.169 106 L HN 0.685 nan 8.230 nan 0.000 0.452 107 L N 3.239 124.451 121.223 -0.019 0.000 2.299 107 L HA 0.715 5.056 4.340 0.002 0.000 0.268 107 L C -0.109 176.467 176.870 -0.490 0.000 1.012 107 L CA -0.846 53.768 54.840 -0.377 0.000 0.816 107 L CB 1.844 43.425 42.059 -0.797 0.000 1.355 107 L HN 0.599 nan 8.230 nan 0.000 0.457 108 S N -0.634 114.583 115.700 -0.804 0.000 2.572 108 S HA 0.689 5.161 4.470 0.002 0.000 0.274 108 S C -1.780 172.598 174.600 -0.369 0.000 1.150 108 S CA -0.376 57.507 58.200 -0.529 0.000 0.944 108 S CB 0.858 63.567 63.200 -0.818 0.000 1.071 108 S HN 0.386 nan 8.310 nan 0.000 0.479 109 Y N 2.007 122.319 120.300 0.020 0.000 2.562 109 Y HA 0.544 5.095 4.550 0.002 0.000 0.345 109 Y C -2.519 173.173 175.900 -0.347 0.000 1.045 109 Y CA -2.073 55.920 58.100 -0.178 0.000 1.028 109 Y CB 1.509 39.909 38.460 -0.100 0.000 1.297 109 Y HN 0.444 nan 8.280 nan 0.000 0.463 110 P HA -0.018 nan 4.420 nan 0.000 0.269 110 P C -0.589 176.666 177.300 -0.075 0.000 1.215 110 P CA -0.133 62.814 63.100 -0.254 0.000 0.780 110 P CB 0.544 32.069 31.700 -0.292 0.000 0.898 111 N N 1.929 120.621 118.700 -0.014 0.000 2.408 111 N HA -0.001 4.740 4.740 0.002 0.000 0.257 111 N C 0.698 176.210 175.510 0.003 0.000 1.064 111 N CA 0.174 53.230 53.050 0.011 0.000 0.952 111 N CB 0.147 38.663 38.487 0.048 0.000 1.093 111 N HN 0.295 nan 8.380 nan 0.000 0.490 112 E N 1.078 121.268 120.200 -0.015 0.000 2.265 112 E HA -0.138 4.213 4.350 0.002 0.000 0.196 112 E C 0.642 177.241 176.600 -0.000 0.000 0.996 112 E CA 1.318 57.709 56.400 -0.015 0.000 0.832 112 E CB 0.131 29.813 29.700 -0.030 0.000 0.756 112 E HN 0.760 nan 8.360 nan 0.000 0.491 113 T N -2.241 112.316 114.554 0.005 0.000 3.129 113 T HA 0.152 4.503 4.350 0.002 0.000 0.267 113 T C 0.194 174.907 174.700 0.021 0.000 1.018 113 T CA -0.520 61.584 62.100 0.007 0.000 0.903 113 T CB 0.177 69.043 68.868 -0.004 0.000 1.067 113 T HN -0.143 nan 8.240 nan 0.000 0.549 114 N N 1.389 120.119 118.700 0.049 0.000 2.710 114 N HA 0.511 5.252 4.740 0.002 0.000 0.244 114 N C -0.783 174.824 175.510 0.163 0.000 1.321 114 N CA -0.270 52.840 53.050 0.101 0.000 0.758 114 N CB 1.146 39.671 38.487 0.064 0.000 1.284 114 N HN 0.459 nan 8.380 nan 0.000 0.530 115 A N 2.095 125.006 122.820 0.152 0.000 2.425 115 A HA 0.378 4.699 4.320 0.002 0.000 0.249 115 A C 0.351 178.078 177.584 0.238 0.000 1.084 115 A CA -0.307 51.820 52.037 0.151 0.000 0.781 115 A CB 0.192 19.260 19.000 0.112 0.000 1.019 115 A HN 0.626 nan 8.150 nan 0.000 0.490 116 N N 0.459 119.229 118.700 0.117 0.000 2.503 116 N HA 0.527 5.268 4.740 0.002 0.000 0.267 116 N C -0.636 174.852 175.510 -0.037 0.000 1.214 116 N CA 0.560 53.572 53.050 -0.064 0.000 0.959 116 N CB 0.708 39.002 38.487 -0.320 0.000 1.142 116 N HN 0.683 nan 8.380 nan 0.000 0.455 117 Y N -2.176 118.025 120.300 -0.165 0.000 2.750 117 Y HA 0.642 5.193 4.550 0.002 0.000 0.335 117 Y C -1.555 174.296 175.900 -0.082 0.000 1.252 117 Y CA -1.210 56.809 58.100 -0.136 0.000 1.064 117 Y CB 0.744 39.141 38.460 -0.105 0.000 1.321 117 Y HN 0.294 nan 8.280 nan 0.000 0.451 118 I N 2.264 122.955 120.570 0.202 0.000 2.569 118 I HA 0.730 4.901 4.170 0.002 0.000 0.296 118 I C -0.579 175.678 176.117 0.234 0.000 1.028 118 I CA -0.658 60.747 61.300 0.175 0.000 1.082 118 I CB 2.396 40.506 38.000 0.183 0.000 1.264 118 I HN 0.843 nan 8.210 nan 0.000 0.429 119 S N 5.408 121.237 115.700 0.215 0.000 2.627 119 S HA 0.766 5.237 4.470 0.002 0.000 0.283 119 S C -0.950 173.720 174.600 0.116 0.000 1.127 119 S CA -0.819 57.461 58.200 0.134 0.000 0.863 119 S CB 1.865 65.152 63.200 0.144 0.000 1.121 119 S HN 0.428 nan 8.310 nan 0.000 0.479 120 I N 1.805 122.401 120.570 0.043 0.000 2.433 120 I HA 0.588 4.759 4.170 0.002 0.000 0.292 120 I C -0.535 175.539 176.117 -0.073 0.000 1.001 120 I CA -1.115 60.133 61.300 -0.088 0.000 1.119 120 I CB 2.028 39.717 38.000 -0.518 0.000 1.289 120 I HN 0.731 nan 8.210 nan 0.000 0.438 121 V N 1.526 121.434 119.914 -0.010 0.000 2.960 121 V HA 0.646 4.767 4.120 0.002 0.000 0.315 121 V C -0.613 175.498 176.094 0.029 0.000 1.087 121 V CA -0.748 61.560 62.300 0.014 0.000 0.982 121 V CB 1.841 33.688 31.823 0.039 0.000 1.039 121 V HN 0.769 nan 8.190 nan 0.000 0.437 122 D N 1.627 122.048 120.400 0.035 0.000 2.478 122 D HA 0.144 4.785 4.640 0.002 0.000 0.269 122 D C 0.976 177.244 176.300 -0.054 0.000 1.232 122 D CA 0.085 54.096 54.000 0.017 0.000 1.059 122 D CB 0.415 41.242 40.800 0.046 0.000 1.104 122 D HN 0.759 nan 8.370 nan 0.000 0.566 123 E N -0.747 119.333 120.200 -0.200 0.000 2.482 123 E HA -0.178 4.174 4.350 0.002 0.000 0.196 123 E C 0.305 176.697 176.600 -0.348 0.000 1.047 123 E CA 0.717 56.954 56.400 -0.271 0.000 0.869 123 E CB -0.470 29.036 29.700 -0.322 0.000 0.836 123 E HN 0.512 nan 8.360 nan 0.000 0.520 124 H N 1.242 120.331 119.070 0.032 0.000 2.505 124 H HA 0.250 4.807 4.556 0.002 0.000 0.289 124 H C -0.113 175.229 175.328 0.024 0.000 1.052 124 H CA 0.231 56.294 56.048 0.025 0.000 1.156 124 H CB 0.223 29.997 29.762 0.020 0.000 1.507 124 H HN 0.285 nan 8.280 nan 0.000 0.548 125 E N 0.223 120.468 120.200 0.074 0.000 3.170 125 E HA -0.142 4.209 4.350 0.002 0.000 0.284 125 E C -0.417 176.221 176.600 0.064 0.000 0.967 125 E CA 0.628 57.066 56.400 0.063 0.000 0.919 125 E CB -1.494 28.241 29.700 0.058 0.000 1.469 125 E HN 0.284 nan 8.360 nan 0.000 0.444 126 T N 1.310 115.912 114.554 0.080 0.000 2.817 126 T HA 0.185 4.536 4.350 0.002 0.000 0.293 126 T C 0.240 174.963 174.700 0.038 0.000 0.964 126 T CA -0.310 61.826 62.100 0.060 0.000 1.085 126 T CB 0.948 69.865 68.868 0.082 0.000 0.921 126 T HN 0.065 nan 8.240 nan 0.000 0.502 127 E N 2.644 122.852 120.200 0.013 0.000 2.299 127 E HA 0.058 4.410 4.350 0.002 0.000 0.272 127 E C 0.570 177.171 176.600 0.002 0.000 1.043 127 E CA -0.298 56.096 56.400 -0.009 0.000 0.895 127 E CB 0.475 30.143 29.700 -0.053 0.000 1.011 127 E HN 0.447 nan 8.360 nan 0.000 0.432 128 I N 2.940 123.516 120.570 0.011 0.000 3.081 128 I HA 0.108 4.279 4.170 0.002 0.000 0.274 128 I C 0.431 176.623 176.117 0.126 0.000 1.178 128 I CA 0.598 61.937 61.300 0.065 0.000 1.460 128 I CB -0.234 37.818 38.000 0.087 0.000 1.137 128 I HN 0.368 nan 8.210 nan 0.000 0.443 129 F N 1.522 121.396 119.950 -0.128 0.000 2.619 129 F HA 0.587 5.115 4.527 0.001 0.000 0.308 129 F C -0.843 174.902 175.800 -0.092 0.000 1.097 129 F CA -1.025 56.915 58.000 -0.101 0.000 0.953 129 F CB 1.616 40.516 39.000 -0.165 0.000 1.287 129 F HN -0.218 nan 8.300 nan 0.000 0.446 130 K N 3.091 122.874 120.400 -1.028 0.000 2.525 130 K HA 0.451 4.772 4.320 0.002 0.000 0.254 130 K C -1.127 174.907 176.600 -0.943 0.000 0.934 130 K CA -0.630 55.196 56.287 -0.768 0.000 0.802 130 K CB 1.936 34.138 32.500 -0.496 0.000 1.295 130 K HN 0.841 nan 8.250 nan 0.000 0.433 131 T N -0.100 114.137 114.554 -0.529 0.000 2.898 131 T HA 0.175 4.526 4.350 0.002 0.000 0.301 131 T C 0.443 175.054 174.700 -0.148 0.000 1.049 131 T CA -0.487 61.462 62.100 -0.251 0.000 1.095 131 T CB 1.441 70.321 68.868 0.021 0.000 0.976 131 T HN 0.415 nan 8.240 nan 0.000 0.539 138 P HA 0.178 nan 4.420 nan 0.000 0.269 138 P C -0.513 177.113 177.300 0.543 0.000 1.215 138 P CA -0.002 63.422 63.100 0.540 0.000 0.780 138 P CB 0.397 32.377 31.700 0.468 0.000 0.898 139 D N 0.839 121.539 120.400 0.501 0.000 2.533 139 D HA 0.220 4.861 4.640 0.002 0.000 0.236 139 D C 1.583 178.061 176.300 0.296 0.000 1.137 139 D CA 1.829 56.027 54.000 0.331 0.000 0.867 139 D CB 0.090 41.039 40.800 0.248 0.000 1.170 139 D HN 0.703 nan 8.370 nan 0.000 0.474 140 G N 2.117 110.988 108.800 0.118 0.000 2.194 140 G HA2 -0.312 3.649 3.960 0.002 0.000 0.236 140 G HA3 -0.312 3.649 3.960 0.002 0.000 0.236 140 G C 0.410 175.094 174.900 -0.359 0.000 0.987 140 G CA -0.144 44.872 45.100 -0.140 0.000 0.635 140 G HN 0.507 nan 8.290 nan 0.000 0.520 141 Y N 0.661 121.017 120.300 0.093 0.000 2.716 141 Y HA 0.451 5.002 4.550 0.002 0.000 0.260 141 Y C 1.731 177.717 175.900 0.144 0.000 1.141 141 Y CA 0.179 58.343 58.100 0.106 0.000 1.168 141 Y CB 0.549 39.077 38.460 0.113 0.000 1.189 141 Y HN 0.248 nan 8.280 nan 0.000 0.549 142 E N 0.278 120.601 120.200 0.205 0.000 2.209 142 E HA -0.159 4.192 4.350 0.002 0.000 0.196 142 E C 1.199 177.881 176.600 0.137 0.000 0.993 142 E CA 1.153 57.651 56.400 0.163 0.000 0.819 142 E CB -0.076 29.693 29.700 0.114 0.000 0.745 142 E HN 0.320 nan 8.360 nan 0.000 0.477 143 N N -0.043 118.730 118.700 0.122 0.000 2.398 143 N HA 0.009 4.750 4.740 0.002 0.000 0.188 143 N C -0.611 174.977 175.510 0.130 0.000 1.122 143 N CA 0.131 53.242 53.050 0.102 0.000 0.866 143 N CB 0.515 39.041 38.487 0.066 0.000 0.970 143 N HN -0.023 nan 8.380 nan 0.000 0.462 144 V N 1.272 121.303 119.914 0.195 0.000 2.488 144 V HA 0.078 4.199 4.120 0.002 0.000 0.277 144 V C 1.130 177.316 176.094 0.153 0.000 1.046 144 V CA 0.325 62.759 62.300 0.223 0.000 0.986 144 V CB 1.283 33.339 31.823 0.387 0.000 0.989 144 V HN 0.191 nan 8.190 nan 0.000 0.475 145 T N 2.362 116.982 114.554 0.109 0.000 3.022 145 T HA 0.093 4.444 4.350 0.002 0.000 0.250 145 T C 0.914 175.641 174.700 0.045 0.000 1.060 145 T CA 0.203 62.345 62.100 0.070 0.000 1.013 145 T CB -0.068 68.833 68.868 0.054 0.000 0.982 145 T HN 0.620 nan 8.240 nan 0.000 0.508 146 N N 0.761 119.486 118.700 0.041 0.000 2.480 146 N HA 0.374 5.116 4.740 0.002 0.000 0.281 146 N C -0.857 174.647 175.510 -0.010 0.000 1.381 146 N CA -0.177 52.880 53.050 0.013 0.000 0.903 146 N CB 0.404 38.899 38.487 0.015 0.000 1.274 146 N HN 0.321 nan 8.380 nan 0.000 0.505 147 I N 1.091 121.648 120.570 -0.022 0.000 2.471 147 I HA 0.033 4.204 4.170 0.002 0.000 0.286 147 I C 0.404 176.509 176.117 -0.021 0.000 1.079 147 I CA -0.291 60.964 61.300 -0.074 0.000 1.398 147 I CB 0.800 38.741 38.000 -0.099 0.000 1.403 147 I HN -0.077 nan 8.210 nan 0.000 0.530 148 V N 10.000 129.923 119.914 0.017 0.000 2.572 148 V HA 0.216 4.337 4.120 0.002 0.000 0.291 148 V C -1.675 174.463 176.094 0.074 0.000 1.039 148 V CA -1.381 60.966 62.300 0.077 0.000 1.055 148 V CB 1.029 32.992 31.823 0.233 0.000 0.969 148 V HN 0.599 nan 8.190 nan 0.000 0.482 149 P HA 0.262 nan 4.420 nan 0.000 0.272 149 P C -2.800 174.583 177.300 0.139 0.000 1.240 149 P CA -1.669 61.471 63.100 0.068 0.000 0.791 149 P CB -0.311 31.428 31.700 0.066 0.000 0.978 150 P HA 0.011 nan 4.420 nan 0.000 0.262 150 P C -0.880 176.506 177.300 0.143 0.000 1.182 150 P CA 1.008 64.119 63.100 0.019 0.000 0.761 150 P CB -0.318 31.348 31.700 -0.057 0.000 0.795 151 Y N -0.121 120.037 120.300 -0.238 0.000 2.741 151 Y HA 0.480 5.031 4.550 0.001 0.000 0.339 151 Y C -1.541 174.188 175.900 -0.285 0.000 1.226 151 Y CA -1.446 56.559 58.100 -0.158 0.000 1.072 151 Y CB 0.443 38.904 38.460 0.001 0.000 1.331 151 Y HN 0.136 nan 8.280 nan 0.000 0.453 152 N N 1.717 120.259 118.700 -0.263 0.000 2.511 152 N HA 0.565 5.306 4.740 0.002 0.000 0.249 152 N C -0.689 174.630 175.510 -0.318 0.000 0.971 152 N CA -0.241 52.560 53.050 -0.415 0.000 0.938 152 N CB 1.928 40.304 38.487 -0.184 0.000 1.131 152 N HN 0.996 nan 8.380 nan 0.000 0.505 153 A N 1.970 124.418 122.820 -0.620 0.000 2.546 153 A HA 0.209 4.530 4.320 0.002 0.000 0.243 153 A C 0.211 177.808 177.584 0.020 0.000 1.063 153 A CA 0.455 52.320 52.037 -0.287 0.000 0.757 153 A CB -0.594 18.211 19.000 -0.325 0.000 0.991 153 A HN 0.750 nan 8.150 nan 0.000 0.503 154 F N 0.146 120.171 119.950 0.125 0.000 2.582 154 F HA -0.205 4.323 4.527 0.002 0.000 0.350 154 F C 1.193 177.014 175.800 0.036 0.000 0.615 154 F CA 0.924 58.973 58.000 0.082 0.000 1.488 154 F CB -2.089 36.954 39.000 0.071 0.000 1.958 154 F HN 0.701 nan 8.300 nan 0.000 0.294 155 S N 0.961 116.744 115.700 0.138 0.000 2.554 155 S HA 0.470 4.941 4.470 0.002 0.000 0.290 155 S C 0.764 175.384 174.600 0.034 0.000 1.309 155 S CA 0.035 58.273 58.200 0.063 0.000 1.047 155 S CB 0.602 63.826 63.200 0.040 0.000 0.828 155 S HN 0.812 nan 8.310 nan 0.000 0.509 156 A N 4.103 126.918 122.820 -0.007 0.000 2.386 156 A HA 0.320 4.641 4.320 0.002 0.000 0.246 156 A C 0.332 177.832 177.584 -0.140 0.000 1.089 156 A CA -0.246 51.764 52.037 -0.046 0.000 0.790 156 A CB 0.096 19.066 19.000 -0.050 0.000 1.042 156 A HN 0.907 nan 8.150 nan 0.000 0.497 157 Q N -0.565 119.122 119.800 -0.189 0.000 2.259 157 Q HA 0.557 4.898 4.340 0.002 0.000 0.246 157 Q C 0.185 175.905 176.000 -0.467 0.000 0.920 157 Q CA 0.252 55.795 55.803 -0.432 0.000 0.895 157 Q CB 1.636 30.185 28.738 -0.314 0.000 1.220 157 Q HN 1.088 nan 8.270 nan 0.000 0.439 158 G N 0.744 109.063 108.800 -0.802 0.000 2.338 158 G HA2 0.294 4.255 3.960 0.002 0.000 0.295 158 G HA3 0.294 4.255 3.960 0.002 0.000 0.295 158 G C -1.216 173.455 174.900 -0.382 0.000 1.461 158 G CA -0.800 44.038 45.100 -0.437 0.000 0.817 158 G HN 0.475 nan 8.290 nan 0.000 0.556 159 M N 2.191 121.731 119.600 -0.099 0.000 3.101 159 M HA 0.235 4.717 4.480 0.002 0.000 0.307 159 M C -2.393 173.907 176.300 -0.000 0.000 1.315 159 M CA -1.201 54.091 55.300 -0.013 0.000 0.734 159 M CB 1.217 33.896 32.600 0.130 0.000 1.392 159 M HN 0.386 nan 8.290 nan 0.000 0.496 160 P HA 0.106 nan 4.420 nan 0.000 0.269 160 P C -1.027 176.280 177.300 0.012 0.000 1.215 160 P CA 0.294 63.388 63.100 -0.009 0.000 0.780 160 P CB 1.006 32.693 31.700 -0.022 0.000 0.898 161 E N 0.262 120.474 120.200 0.020 0.000 2.292 161 E HA 0.623 4.974 4.350 0.002 0.000 0.272 161 E C -0.955 175.658 176.600 0.021 0.000 0.881 161 E CA -0.791 55.628 56.400 0.031 0.000 0.754 161 E CB 1.582 31.306 29.700 0.040 0.000 1.201 161 E HN 0.705 nan 8.360 nan 0.000 0.425 162 G N 2.542 111.353 108.800 0.018 0.000 2.430 162 G HA2 0.160 4.121 3.960 0.002 0.000 0.300 162 G HA3 0.160 4.121 3.960 0.002 0.000 0.300 162 G C -1.453 173.431 174.900 -0.027 0.000 1.330 162 G CA -0.814 44.286 45.100 -0.000 0.000 0.813 162 G HN 0.490 nan 8.290 nan 0.000 0.487 163 D N -0.194 120.172 120.400 -0.056 0.000 2.341 163 D HA 0.418 5.059 4.640 0.002 0.000 0.245 163 D C -0.117 176.104 176.300 -0.131 0.000 1.106 163 D CA 0.011 53.929 54.000 -0.136 0.000 0.905 163 D CB 2.152 42.881 40.800 -0.119 0.000 1.202 163 D HN 0.250 nan 8.370 nan 0.000 0.426 164 L N 2.022 123.095 121.223 -0.250 0.000 2.334 164 L HA 0.366 4.707 4.340 0.002 0.000 0.277 164 L C -0.933 175.893 176.870 -0.074 0.000 1.075 164 L CA -0.362 54.395 54.840 -0.137 0.000 0.804 164 L CB 1.554 43.515 42.059 -0.163 0.000 1.174 164 L HN 0.085 nan 8.230 nan 0.000 0.438 165 V N 4.899 124.836 119.914 0.038 0.000 2.638 165 V HA 0.265 4.387 4.120 0.002 0.000 0.306 165 V C -1.155 175.056 176.094 0.194 0.000 1.052 165 V CA -0.740 61.622 62.300 0.103 0.000 0.885 165 V CB 1.457 33.339 31.823 0.099 0.000 0.999 165 V HN 0.630 nan 8.190 nan 0.000 0.424 166 Y N 5.511 125.879 120.300 0.114 0.000 2.336 166 Y HA 0.499 5.050 4.550 0.002 0.000 0.335 166 Y C 0.663 176.697 175.900 0.224 0.000 1.046 166 Y CA -0.436 57.759 58.100 0.158 0.000 1.198 166 Y CB 1.733 40.303 38.460 0.184 0.000 1.182 166 Y HN 0.442 nan 8.280 nan 0.000 0.502 167 V N 3.068 122.747 119.914 -0.392 0.000 3.070 167 V HA 0.326 4.447 4.120 0.002 0.000 0.345 167 V C 0.508 176.003 176.094 -0.999 0.000 1.403 167 V CA 0.163 62.168 62.300 -0.492 0.000 1.155 167 V CB -1.258 30.350 31.823 -0.358 0.000 1.140 167 V HN 0.982 nan 8.190 nan 0.000 0.505 168 N N 1.325 119.099 118.700 -1.544 0.000 1.191 168 N HA -0.327 4.414 4.740 0.002 0.000 0.120 168 N C 0.258 175.296 175.510 -0.787 0.000 0.826 168 N CA 2.366 54.592 53.050 -1.373 0.000 0.876 168 N CB -1.372 35.940 38.487 -1.959 0.000 1.050 168 N HN 0.422 nan 8.380 nan 0.000 0.603 169 Y N 1.294 121.269 120.300 -0.540 0.000 2.553 169 Y HA 0.384 4.935 4.550 0.002 0.000 0.303 169 Y C 1.698 177.442 175.900 -0.260 0.000 1.194 169 Y CA 1.208 59.131 58.100 -0.296 0.000 1.305 169 Y CB -0.560 37.776 38.460 -0.208 0.000 1.045 169 Y HN 0.640 nan 8.280 nan 0.000 0.514 170 A N 0.079 122.724 122.820 -0.292 0.000 2.860 170 A HA -0.293 4.028 4.320 0.002 0.000 0.267 170 A C 0.776 178.383 177.584 0.038 0.000 1.421 170 A CA 0.678 52.596 52.037 -0.199 0.000 0.831 170 A CB -2.041 16.989 19.000 0.050 0.000 1.041 170 A HN 0.520 nan 8.150 nan 0.000 0.623 171 R N -0.970 119.492 120.500 -0.064 0.000 2.637 171 R HA 0.417 4.759 4.340 0.002 0.000 0.269 171 R C 1.699 178.022 176.300 0.038 0.000 1.089 171 R CA 0.174 56.275 56.100 0.002 0.000 1.177 171 R CB 0.161 30.428 30.300 -0.056 0.000 1.091 171 R HN 0.370 nan 8.270 nan 0.000 0.540 172 T N 1.527 116.082 114.554 0.002 0.000 2.653 172 T HA -0.198 4.153 4.350 0.002 0.000 0.268 172 T C 1.536 175.977 174.700 -0.431 0.000 1.035 172 T CA 1.965 63.958 62.100 -0.178 0.000 1.154 172 T CB -0.139 68.593 68.868 -0.228 0.000 0.862 172 T HN 0.696 nan 8.240 nan 0.000 0.441 173 E N 1.167 121.224 120.200 -0.240 0.000 2.358 173 E HA -0.127 4.224 4.350 0.002 0.000 0.195 173 E C 1.131 177.774 176.600 0.072 0.000 1.010 173 E CA 0.910 57.277 56.400 -0.054 0.000 0.856 173 E CB -0.217 29.527 29.700 0.074 0.000 0.795 173 E HN 0.443 nan 8.360 nan 0.000 0.504 174 D N 0.577 120.947 120.400 -0.050 0.000 2.137 174 D HA -0.042 4.599 4.640 0.002 0.000 0.202 174 D C 1.808 178.106 176.300 -0.004 0.000 0.970 174 D CA 0.808 54.744 54.000 -0.106 0.000 0.837 174 D CB -0.463 40.025 40.800 -0.520 0.000 0.981 174 D HN 0.240 nan 8.370 nan 0.000 0.475 175 F N 0.378 120.377 119.950 0.082 0.000 2.186 175 F HA -0.126 4.403 4.527 0.003 0.000 0.299 175 F C 2.253 178.213 175.800 0.268 0.000 1.090 175 F CA 0.426 58.508 58.000 0.137 0.000 1.307 175 F CB -0.297 38.740 39.000 0.063 0.000 1.019 175 F HN -0.141 nan 8.300 nan 0.000 0.489 176 F N 1.017 121.138 119.950 0.286 0.000 2.091 176 F HA -0.237 4.291 4.527 0.001 0.000 0.299 176 F C 2.429 178.326 175.800 0.161 0.000 1.103 176 F CA 1.301 59.417 58.000 0.193 0.000 1.228 176 F CB -1.274 37.819 39.000 0.154 0.000 0.984 176 F HN -0.060 nan 8.300 nan 0.000 0.477 177 K N 0.355 120.996 120.400 0.401 0.000 2.057 177 K HA -0.165 4.156 4.320 0.002 0.000 0.207 177 K C 2.179 178.886 176.600 0.179 0.000 1.049 177 K CA 1.106 57.559 56.287 0.278 0.000 0.931 177 K CB -0.299 32.418 32.500 0.360 0.000 0.714 177 K HN 0.222 nan 8.250 nan 0.000 0.440 178 L N 0.754 122.116 121.223 0.232 0.000 2.017 178 L HA -0.196 4.145 4.340 0.002 0.000 0.208 178 L C 2.301 179.248 176.870 0.128 0.000 1.073 178 L CA 1.565 56.490 54.840 0.143 0.000 0.745 178 L CB -0.297 41.895 42.059 0.222 0.000 0.894 178 L HN 0.242 nan 8.230 nan 0.000 0.432 179 E N -0.426 119.887 120.200 0.189 0.000 2.158 179 E HA -0.104 4.247 4.350 0.002 0.000 0.191 179 E C 2.229 178.885 176.600 0.094 0.000 0.982 179 E CA 0.640 57.127 56.400 0.145 0.000 0.823 179 E CB 0.131 29.940 29.700 0.181 0.000 0.766 179 E HN 0.441 nan 8.360 nan 0.000 0.468 180 R N 0.054 120.613 120.500 0.098 0.000 2.265 180 R HA 0.100 4.441 4.340 0.002 0.000 0.194 180 R C 1.486 177.801 176.300 0.026 0.000 0.931 180 R CA 0.506 56.632 56.100 0.044 0.000 1.032 180 R CB 0.419 30.729 30.300 0.018 0.000 0.980 180 R HN 0.093 nan 8.270 nan 0.000 0.497 181 E N -0.779 119.439 120.200 0.029 0.000 2.441 181 E HA 0.167 4.518 4.350 0.002 0.000 0.207 181 E C 1.354 177.935 176.600 -0.031 0.000 0.803 181 E CA 0.106 56.506 56.400 0.000 0.000 1.240 181 E CB 0.558 30.263 29.700 0.008 0.000 1.233 181 E HN 0.076 nan 8.360 nan 0.000 0.590 182 M N -0.383 119.191 119.600 -0.043 0.000 2.465 182 M HA 0.211 4.692 4.480 0.002 0.000 0.249 182 M C 0.992 177.262 176.300 -0.049 0.000 1.130 182 M CA 0.651 55.897 55.300 -0.089 0.000 1.067 182 M CB 1.192 33.683 32.600 -0.182 0.000 1.394 182 M HN 0.246 nan 8.290 nan 0.000 0.483 183 G N 1.719 110.511 108.800 -0.013 0.000 2.160 183 G HA2 -0.197 3.764 3.960 0.002 0.000 0.251 183 G HA3 -0.197 3.764 3.960 0.002 0.000 0.251 183 G C -0.092 174.815 174.900 0.012 0.000 1.008 183 G CA -0.299 44.801 45.100 0.001 0.000 0.724 183 G HN 0.374 nan 8.290 nan 0.000 0.514 184 I N 0.819 121.405 120.570 0.027 0.000 2.321 184 I HA 0.263 4.434 4.170 0.002 0.000 0.291 184 I C 0.078 176.240 176.117 0.076 0.000 0.998 184 I CA -1.145 60.183 61.300 0.046 0.000 1.227 184 I CB 1.339 39.368 38.000 0.049 0.000 1.368 184 I HN 0.111 nan 8.210 nan 0.000 0.466 185 N N 5.416 124.154 118.700 0.063 0.000 2.420 185 N HA 0.128 4.869 4.740 0.002 0.000 0.249 185 N C 0.424 175.980 175.510 0.076 0.000 1.033 185 N CA -0.291 52.799 53.050 0.067 0.000 0.944 185 N CB 0.859 39.372 38.487 0.043 0.000 1.113 185 N HN 0.535 nan 8.380 nan 0.000 0.502 186 C N 1.520 120.883 119.300 0.106 0.000 2.576 186 C HA 0.120 4.581 4.460 0.002 0.000 0.267 186 C C 0.626 175.653 174.990 0.062 0.000 1.364 186 C CA -0.061 59.022 59.018 0.108 0.000 1.723 186 C CB -1.703 26.149 27.740 0.186 0.000 1.778 186 C HN 0.603 nan 8.230 nan 0.000 0.572 187 T N 0.968 115.547 114.554 0.043 0.000 2.831 187 T HA 0.363 4.714 4.350 0.002 0.000 0.291 187 T C 1.350 176.061 174.700 0.018 0.000 0.981 187 T CA 1.443 63.556 62.100 0.022 0.000 1.174 187 T CB 0.289 69.168 68.868 0.018 0.000 0.929 187 T HN 0.756 nan 8.240 nan 0.000 0.532 188 G N 2.680 111.487 108.800 0.011 0.000 2.162 188 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 188 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 188 G C 0.166 175.072 174.900 0.010 0.000 0.976 188 G CA -0.132 44.973 45.100 0.008 0.000 0.655 188 G HN 0.580 nan 8.290 nan 0.000 0.533 189 K N 0.199 120.610 120.400 0.019 0.000 2.144 189 K HA 0.575 4.896 4.320 0.002 0.000 0.270 189 K C 0.749 177.365 176.600 0.027 0.000 1.005 189 K CA -0.804 55.496 56.287 0.022 0.000 0.932 189 K CB 1.329 33.853 32.500 0.040 0.000 1.021 189 K HN 0.283 nan 8.250 nan 0.000 0.462 190 I N 2.609 123.192 120.570 0.022 0.000 2.371 190 I HA 0.052 4.223 4.170 0.002 0.000 0.290 190 I C 0.419 176.572 176.117 0.060 0.000 1.028 190 I CA -0.844 60.478 61.300 0.037 0.000 1.345 190 I CB 1.019 39.040 38.000 0.035 0.000 1.407 190 I HN 0.233 nan 8.210 nan 0.000 0.501 191 V N 5.709 125.672 119.914 0.083 0.000 2.612 191 V HA 0.604 4.725 4.120 0.002 0.000 0.301 191 V C -0.409 175.758 176.094 0.122 0.000 1.046 191 V CA -0.754 61.616 62.300 0.116 0.000 0.946 191 V CB 2.121 34.040 31.823 0.159 0.000 1.003 191 V HN 0.669 nan 8.190 nan 0.000 0.459 192 I N 3.403 124.070 120.570 0.162 0.000 2.433 192 I HA 0.853 5.024 4.170 0.002 0.000 0.292 192 I C -0.006 176.259 176.117 0.246 0.000 1.001 192 I CA -0.585 60.842 61.300 0.211 0.000 1.119 192 I CB 1.373 39.505 38.000 0.221 0.000 1.289 192 I HN 1.085 nan 8.210 nan 0.000 0.438 193 A N 7.432 130.366 122.820 0.190 0.000 2.386 193 A HA 0.707 5.028 4.320 0.002 0.000 0.311 193 A C -0.807 176.768 177.584 -0.016 0.000 1.068 193 A CA -0.874 51.189 52.037 0.044 0.000 0.743 193 A CB 1.217 20.177 19.000 -0.067 0.000 1.258 193 A HN 0.824 nan 8.150 nan 0.000 0.429 194 R N 1.451 121.842 120.500 -0.182 0.000 2.441 194 R HA 0.440 4.781 4.340 0.002 0.000 0.284 194 R C -1.091 175.127 176.300 -0.137 0.000 1.070 194 R CA -0.355 55.426 56.100 -0.530 0.000 1.047 194 R CB 0.450 30.381 30.300 -0.616 0.000 1.016 194 R HN 0.647 nan 8.270 nan 0.000 0.477 195 Y N 1.030 121.279 120.300 -0.085 0.000 2.550 195 Y HA 0.273 4.824 4.550 0.002 0.000 0.343 195 Y C 1.393 177.550 175.900 0.427 0.000 1.245 195 Y CA 1.616 59.805 58.100 0.148 0.000 1.462 195 Y CB 1.084 39.584 38.460 0.066 0.000 1.340 195 Y HN 1.023 nan 8.280 nan 0.000 0.604 196 G N 1.635 110.756 108.800 0.535 0.000 2.392 196 G HA2 0.044 4.005 3.960 0.002 0.000 0.677 196 G HA3 0.044 4.005 3.960 0.002 0.000 0.677 196 G C -0.261 174.617 174.900 -0.037 0.000 1.334 196 G CA -0.491 44.741 45.100 0.220 0.000 0.961 196 G HN 0.514 nan 8.290 nan 0.000 0.616 197 K N -2.688 117.581 120.400 -0.219 0.000 3.870 197 K HA -0.294 4.027 4.320 0.002 0.000 0.370 197 K C 1.100 177.672 176.600 -0.046 0.000 0.607 197 K CA 2.628 58.766 56.287 -0.248 0.000 1.617 197 K CB -2.115 30.102 32.500 -0.471 0.000 1.221 197 K HN 1.992 nan 8.250 nan 0.000 0.485 198 I N -3.548 117.048 120.570 0.043 0.000 2.969 198 I HA 0.580 4.751 4.170 0.002 0.000 0.307 198 I C 0.292 176.501 176.117 0.153 0.000 1.149 198 I CA -1.459 59.897 61.300 0.094 0.000 1.008 198 I CB 1.658 39.696 38.000 0.063 0.000 1.232 198 I HN -0.117 nan 8.210 nan 0.000 0.435 199 F N 3.942 123.836 119.950 -0.093 0.000 2.553 199 F HA 0.316 4.844 4.527 0.002 0.000 0.356 199 F C 1.831 177.625 175.800 -0.011 0.000 1.142 199 F CA -0.283 57.585 58.000 -0.220 0.000 1.322 199 F CB 0.944 39.615 39.000 -0.548 0.000 1.126 199 F HN 0.717 nan 8.300 nan 0.000 0.599 200 R N 2.852 122.925 120.500 -0.711 0.000 2.120 200 R HA -0.034 4.307 4.340 0.002 0.000 0.234 200 R C 1.834 177.736 176.300 -0.664 0.000 1.123 200 R CA 1.374 57.184 56.100 -0.484 0.000 0.975 200 R CB -1.356 28.858 30.300 -0.143 0.000 0.866 200 R HN 0.788 nan 8.270 nan 0.000 0.446 201 G N 0.978 108.963 108.800 -1.358 0.000 2.432 201 G HA2 -0.279 3.682 3.960 0.002 0.000 0.219 201 G HA3 -0.279 3.682 3.960 0.002 0.000 0.219 201 G C 0.965 175.773 174.900 -0.154 0.000 1.135 201 G CA 0.956 45.744 45.100 -0.521 0.000 0.767 201 G HN 0.466 nan 8.290 nan 0.000 0.550 202 N N 0.045 118.693 118.700 -0.088 0.000 2.270 202 N HA 0.001 4.742 4.740 0.002 0.000 0.181 202 N C 2.115 177.615 175.510 -0.016 0.000 1.016 202 N CA 0.769 53.820 53.050 0.002 0.000 0.870 202 N CB -0.034 38.489 38.487 0.059 0.000 0.979 202 N HN 0.279 nan 8.380 nan 0.000 0.431 203 K N 0.281 120.656 120.400 -0.041 0.000 2.057 203 K HA -0.079 4.242 4.320 0.002 0.000 0.207 203 K C 1.772 178.375 176.600 0.006 0.000 1.049 203 K CA 0.983 57.287 56.287 0.028 0.000 0.931 203 K CB -0.140 32.349 32.500 -0.017 0.000 0.714 203 K HN 0.021 nan 8.250 nan 0.000 0.440 204 V N 1.854 121.730 119.914 -0.063 0.000 2.358 204 V HA -0.231 3.891 4.120 0.002 0.000 0.246 204 V C 2.360 178.412 176.094 -0.071 0.000 1.047 204 V CA 1.578 63.842 62.300 -0.061 0.000 1.035 204 V CB -0.398 31.380 31.823 -0.075 0.000 0.658 204 V HN 0.319 nan 8.190 nan 0.000 0.452 205 K N 0.327 120.685 120.400 -0.068 0.000 2.057 205 K HA -0.228 4.093 4.320 0.002 0.000 0.207 205 K C 2.011 178.531 176.600 -0.133 0.000 1.049 205 K CA 1.818 58.059 56.287 -0.077 0.000 0.931 205 K CB -0.165 32.303 32.500 -0.053 0.000 0.714 205 K HN 0.443 nan 8.250 nan 0.000 0.440 206 N N 0.839 119.445 118.700 -0.157 0.000 2.120 206 N HA -0.148 4.593 4.740 0.002 0.000 0.188 206 N C 1.644 176.763 175.510 -0.653 0.000 1.024 206 N CA 1.435 54.266 53.050 -0.364 0.000 0.852 206 N CB -0.440 37.892 38.487 -0.258 0.000 1.003 206 N HN 0.290 nan 8.380 nan 0.000 0.424 207 A N 0.908 123.488 122.820 -0.401 0.000 1.930 207 A HA -0.036 4.285 4.320 0.002 0.000 0.217 207 A C 2.287 179.748 177.584 -0.205 0.000 1.175 207 A CA 1.030 52.886 52.037 -0.301 0.000 0.627 207 A CB -0.433 18.556 19.000 -0.018 0.000 0.815 207 A HN 0.175 nan 8.150 nan 0.000 0.443 208 M N -0.622 118.887 119.600 -0.152 0.000 2.086 208 M HA -0.122 4.360 4.480 0.002 0.000 0.261 208 M C 2.032 178.262 176.300 -0.117 0.000 1.067 208 M CA 1.447 56.684 55.300 -0.103 0.000 1.116 208 M CB -0.506 32.047 32.600 -0.079 0.000 1.348 208 M HN 0.366 nan 8.290 nan 0.000 0.407 209 L N -0.381 120.748 121.223 -0.157 0.000 2.187 209 L HA -0.165 4.177 4.340 0.002 0.000 0.213 209 L C 2.456 179.251 176.870 -0.126 0.000 1.100 209 L CA 0.919 55.682 54.840 -0.129 0.000 0.765 209 L CB -0.665 41.313 42.059 -0.135 0.000 0.904 209 L HN 0.301 nan 8.230 nan 0.000 0.437 210 A N -0.807 121.897 122.820 -0.194 0.000 2.251 210 A HA 0.311 4.632 4.320 0.002 0.000 0.209 210 A C 1.729 179.285 177.584 -0.048 0.000 1.187 210 A CA 0.719 52.680 52.037 -0.127 0.000 0.823 210 A CB -0.284 18.586 19.000 -0.216 0.000 0.846 210 A HN 0.505 nan 8.150 nan 0.000 0.486 211 G N -1.920 106.850 108.800 -0.050 0.000 2.157 211 G HA2 0.097 4.058 3.960 0.002 0.000 0.248 211 G HA3 0.097 4.058 3.960 0.002 0.000 0.248 211 G C 0.451 175.344 174.900 -0.011 0.000 0.979 211 G CA 0.259 45.346 45.100 -0.022 0.000 0.650 211 G HN 1.548 nan 8.290 nan 0.000 0.529 212 A N 0.091 122.901 122.820 -0.016 0.000 2.425 212 A HA 0.653 4.975 4.320 0.002 0.000 0.242 212 A C 1.498 179.078 177.584 -0.006 0.000 1.077 212 A CA 0.457 52.498 52.037 0.006 0.000 0.781 212 A CB 0.111 19.126 19.000 0.024 0.000 1.020 212 A HN 1.421 nan 8.150 nan 0.000 0.494 213 I N -1.054 119.516 120.570 0.000 0.000 4.018 213 I HA 0.547 4.718 4.170 0.002 0.000 0.337 213 I C 0.642 176.750 176.117 -0.015 0.000 1.327 213 I CA 0.254 61.549 61.300 -0.010 0.000 1.100 213 I CB 0.020 38.015 38.000 -0.007 0.000 1.025 213 I HN 0.611 nan 8.210 nan 0.000 0.396 214 G N 1.513 110.312 108.800 -0.003 0.000 2.601 214 G HA2 0.591 4.552 3.960 0.002 0.000 0.291 214 G HA3 0.591 4.552 3.960 0.002 0.000 0.291 214 G C -2.018 172.892 174.900 0.017 0.000 1.456 214 G CA -0.562 44.534 45.100 -0.005 0.000 0.804 214 G HN 0.164 nan 8.290 nan 0.000 0.499 215 I N 0.502 121.081 120.570 0.015 0.000 2.534 215 I HA 0.620 4.791 4.170 0.002 0.000 0.288 215 I C -1.094 175.040 176.117 0.028 0.000 1.077 215 I CA -1.297 60.020 61.300 0.030 0.000 1.051 215 I CB 1.591 39.602 38.000 0.019 0.000 1.234 215 I HN 0.411 nan 8.210 nan 0.000 0.425 216 I N 7.819 128.423 120.570 0.056 0.000 2.331 216 I HA 0.334 4.506 4.170 0.002 0.000 0.292 216 I C -0.597 175.539 176.117 0.032 0.000 0.998 216 I CA -0.502 60.841 61.300 0.071 0.000 1.267 216 I CB 1.277 39.349 38.000 0.120 0.000 1.386 216 I HN 0.395 nan 8.210 nan 0.000 0.476 217 L N 7.578 128.753 121.223 -0.081 0.000 2.317 217 L HA 0.554 4.895 4.340 0.002 0.000 0.281 217 L C -0.799 175.998 176.870 -0.123 0.000 1.024 217 L CA -0.828 53.824 54.840 -0.312 0.000 0.810 217 L CB 1.275 42.837 42.059 -0.829 0.000 1.240 217 L HN 0.540 nan 8.230 nan 0.000 0.427 218 Y N -0.312 119.879 120.300 -0.182 0.000 2.597 218 Y HA 0.573 5.124 4.550 0.001 0.000 0.340 218 Y C -0.929 175.109 175.900 0.230 0.000 1.097 218 Y CA -1.159 56.984 58.100 0.070 0.000 1.037 218 Y CB 1.513 40.035 38.460 0.102 0.000 1.305 218 Y HN 0.348 nan 8.280 nan 0.000 0.463 219 S N 2.937 118.766 115.700 0.214 0.000 2.399 219 S HA 0.104 4.575 4.470 0.002 0.000 0.301 219 S C -0.833 173.933 174.600 0.277 0.000 1.093 219 S CA -0.623 57.649 58.200 0.119 0.000 1.077 219 S CB -0.053 63.174 63.200 0.045 0.000 0.980 219 S HN 0.650 nan 8.310 nan 0.000 0.494 220 D N 3.288 123.747 120.400 0.098 0.000 2.350 220 D HA 0.147 4.788 4.640 0.002 0.000 0.249 220 D C -1.703 174.699 176.300 0.170 0.000 1.119 220 D CA -1.964 52.166 54.000 0.217 0.000 0.886 220 D CB 1.455 42.326 40.800 0.119 0.000 1.195 220 D HN 0.120 nan 8.370 nan 0.000 0.437 221 P HA -0.107 nan 4.420 nan 0.000 0.221 221 P C 0.866 178.198 177.300 0.053 0.000 1.145 221 P CA 0.920 63.938 63.100 -0.137 0.000 0.795 221 P CB 0.182 31.536 31.700 -0.577 0.000 0.775 222 A N -0.103 122.740 122.820 0.038 0.000 1.940 222 A HA -0.214 4.107 4.320 0.002 0.000 0.219 222 A C 1.898 179.535 177.584 0.089 0.000 1.176 222 A CA 1.992 54.057 52.037 0.048 0.000 0.631 222 A CB -0.937 18.066 19.000 0.004 0.000 0.814 222 A HN 0.163 nan 8.150 nan 0.000 0.446 223 D N -3.184 117.284 120.400 0.113 0.000 2.388 223 D HA 0.104 4.745 4.640 0.002 0.000 0.208 223 D C 0.195 176.361 176.300 -0.224 0.000 1.035 223 D CA 0.652 54.636 54.000 -0.026 0.000 0.875 223 D CB 0.183 40.999 40.800 0.026 0.000 0.984 223 D HN 0.610 nan 8.370 nan 0.000 0.508 224 Y N -0.802 119.609 120.300 0.185 0.000 2.675 224 Y HA 0.241 4.792 4.550 0.002 0.000 0.248 224 Y C -0.388 175.604 175.900 0.154 0.000 1.161 224 Y CA -0.575 57.633 58.100 0.180 0.000 1.203 224 Y CB 0.759 39.329 38.460 0.184 0.000 1.262 224 Y HN -0.212 nan 8.280 nan 0.000 0.544 225 F N 1.500 121.476 119.950 0.043 0.000 2.460 225 F HA 0.772 5.300 4.527 0.002 0.000 0.341 225 F C 0.023 175.723 175.800 -0.167 0.000 1.130 225 F CA -1.453 56.498 58.000 -0.081 0.000 0.962 225 F CB 0.612 39.549 39.000 -0.105 0.000 1.171 225 F HN -0.064 nan 8.300 nan 0.000 0.436 226 A N 7.782 130.204 122.820 -0.662 0.000 2.401 226 A HA 0.545 4.866 4.320 0.002 0.000 0.259 226 A C -2.485 174.850 177.584 -0.415 0.000 1.103 226 A CA -1.486 50.221 52.037 -0.550 0.000 0.789 226 A CB -0.406 18.034 19.000 -0.933 0.000 1.035 226 A HN 0.506 nan 8.150 nan 0.000 0.491 227 P HA 0.059 nan 4.420 nan 0.000 0.268 227 P C -0.194 177.029 177.300 -0.128 0.000 1.204 227 P CA 0.325 63.398 63.100 -0.045 0.000 0.768 227 P CB 0.473 32.186 31.700 0.022 0.000 0.842 228 E N -0.512 119.637 120.200 -0.086 0.000 2.403 228 E HA -0.209 4.142 4.350 0.002 0.000 0.241 228 E C -0.598 175.866 176.600 -0.226 0.000 1.201 228 E CA 0.352 56.691 56.400 -0.103 0.000 0.721 228 E CB -2.513 27.159 29.700 -0.048 0.000 1.245 228 E HN 0.337 nan 8.360 nan 0.000 0.392 229 V N -1.175 118.476 119.914 -0.439 0.000 2.769 229 V HA 0.413 4.534 4.120 0.002 0.000 0.312 229 V C 0.024 175.765 176.094 -0.589 0.000 1.061 229 V CA -0.791 61.140 62.300 -0.615 0.000 0.931 229 V CB 1.967 33.143 31.823 -1.079 0.000 1.010 229 V HN 0.272 nan 8.190 nan 0.000 0.433 230 Q N 5.629 125.163 119.800 -0.444 0.000 2.354 230 Q HA 0.395 4.736 4.340 0.002 0.000 0.244 230 Q C -2.372 173.430 176.000 -0.330 0.000 0.969 230 Q CA -1.681 53.961 55.803 -0.270 0.000 0.885 230 Q CB 0.968 29.600 28.738 -0.177 0.000 1.241 230 Q HN 0.652 nan 8.270 nan 0.000 0.461 231 P HA -0.119 nan 4.420 nan 0.000 0.271 231 P C -1.028 176.223 177.300 -0.080 0.000 1.218 231 P CA -0.019 63.054 63.100 -0.044 0.000 0.780 231 P CB 0.358 32.134 31.700 0.126 0.000 0.901 232 Y N 5.319 125.506 120.300 -0.188 0.000 2.904 232 Y HA -0.060 4.492 4.550 0.002 0.000 0.336 232 Y C -0.872 174.935 175.900 -0.155 0.000 1.263 232 Y CA -0.312 57.698 58.100 -0.150 0.000 1.547 232 Y CB 0.220 38.539 38.460 -0.235 0.000 1.272 232 Y HN 0.364 nan 8.280 nan 0.000 0.596 233 P HA 0.037 nan 4.420 nan 0.000 0.257 233 P C 0.248 177.392 177.300 -0.260 0.000 1.241 233 P CA 0.714 63.377 63.100 -0.730 0.000 0.816 233 P CB 0.422 31.884 31.700 -0.396 0.000 1.150 234 K N -0.098 120.224 120.400 -0.131 0.000 2.217 234 K HA 0.134 4.455 4.320 0.002 0.000 0.202 234 K C 1.401 177.943 176.600 -0.096 0.000 1.051 234 K CA 1.044 57.312 56.287 -0.032 0.000 0.952 234 K CB 0.051 32.529 32.500 -0.037 0.000 0.736 234 K HN 0.196 nan 8.250 nan 0.000 0.453 235 G N -0.443 108.124 108.800 -0.388 0.000 2.975 235 G HA2 0.198 4.159 3.960 0.002 0.000 0.291 235 G HA3 0.198 4.159 3.960 0.002 0.000 0.291 235 G C -0.908 173.410 174.900 -0.970 0.000 1.334 235 G CA -0.673 43.878 45.100 -0.915 0.000 0.843 235 G HN 0.291 nan 8.290 nan 0.000 0.548 236 W N 0.552 121.294 121.300 -0.930 0.000 3.223 236 W HA 0.409 5.070 4.660 0.002 0.000 0.389 236 W C -0.397 176.037 176.519 -0.143 0.000 1.118 236 W CA -0.866 56.249 57.345 -0.383 0.000 1.902 236 W CB -0.617 28.711 29.460 -0.220 0.000 1.094 236 W HN 0.088 nan 8.180 nan 0.000 0.666 237 N N 1.733 120.177 118.700 -0.426 0.000 2.463 237 N HA 0.192 4.933 4.740 0.002 0.000 0.270 237 N C -0.669 174.828 175.510 -0.022 0.000 1.205 237 N CA -0.691 52.104 53.050 -0.425 0.000 0.974 237 N CB 1.389 39.313 38.487 -0.939 0.000 1.197 237 N HN -0.019 nan 8.380 nan 0.000 0.504 238 L N 3.207 124.512 121.223 0.136 0.000 2.418 238 L HA 0.348 4.689 4.340 0.002 0.000 0.274 238 L C -2.207 174.899 176.870 0.394 0.000 1.135 238 L CA -1.022 54.006 54.840 0.313 0.000 0.870 238 L CB 0.266 42.583 42.059 0.429 0.000 1.154 238 L HN 0.457 nan 8.230 nan 0.000 0.462 239 P HA 0.218 nan 4.420 nan 0.000 0.274 239 P C 0.514 177.688 177.300 -0.210 0.000 1.237 239 P CA -0.286 62.858 63.100 0.075 0.000 0.793 239 P CB 0.717 32.401 31.700 -0.027 0.000 0.977 240 G N 0.304 108.780 108.800 -0.541 0.000 2.559 240 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 240 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 240 G C 0.995 175.587 174.900 -0.513 0.000 1.126 240 G CA 0.969 45.324 45.100 -1.243 0.000 0.778 240 G HN 0.607 nan 8.290 nan 0.000 0.543 241 T N -2.599 111.842 114.554 -0.188 0.000 3.081 241 T HA 0.567 4.918 4.350 0.002 0.000 0.250 241 T C 0.992 175.713 174.700 0.036 0.000 1.100 241 T CA 0.435 62.521 62.100 -0.024 0.000 1.038 241 T CB 0.448 69.358 68.868 0.070 0.000 0.962 241 T HN 0.306 nan 8.240 nan 0.000 0.516 242 A N 1.020 123.871 122.820 0.051 0.000 2.292 242 A HA 0.856 5.177 4.320 0.002 0.000 0.319 242 A C 0.159 177.767 177.584 0.041 0.000 1.206 242 A CA -0.704 51.397 52.037 0.106 0.000 0.835 242 A CB 0.708 19.866 19.000 0.264 0.000 1.164 242 A HN 0.661 nan 8.150 nan 0.000 0.505 243 A N 1.841 124.660 122.820 -0.003 0.000 2.325 243 A HA 0.639 4.960 4.320 0.002 0.000 0.333 243 A C -0.048 177.465 177.584 -0.118 0.000 1.155 243 A CA -0.604 51.417 52.037 -0.028 0.000 0.814 243 A CB 0.747 19.721 19.000 -0.043 0.000 1.206 243 A HN 0.880 nan 8.150 nan 0.000 0.482 244 Q N 1.863 121.565 119.800 -0.163 0.000 2.314 244 Q HA 0.287 4.628 4.340 0.002 0.000 0.257 244 Q C -0.234 175.531 176.000 -0.392 0.000 0.975 244 Q CA -0.210 55.375 55.803 -0.364 0.000 0.933 244 Q CB 0.422 28.746 28.738 -0.689 0.000 1.195 244 Q HN 0.705 nan 8.270 nan 0.000 0.426 245 R N 1.590 121.747 120.500 -0.571 0.000 2.649 245 R HA 0.687 5.028 4.340 0.002 0.000 0.270 245 R C -0.172 175.520 176.300 -1.012 0.000 1.105 245 R CA 0.528 56.047 56.100 -0.967 0.000 1.193 245 R CB 1.045 30.494 30.300 -1.418 0.000 1.120 245 R HN 0.857 nan 8.270 nan 0.000 0.561 246 G N 0.515 108.581 108.800 -1.222 0.000 2.368 246 G HA2 0.031 3.992 3.960 0.002 0.000 0.301 246 G HA3 0.031 3.992 3.960 0.002 0.000 0.301 246 G C -1.678 173.004 174.900 -0.364 0.000 1.640 246 G CA -1.102 43.639 45.100 -0.599 0.000 0.941 246 G HN 0.728 nan 8.290 nan 0.000 0.695 247 N N -1.425 117.285 118.700 0.017 0.000 2.482 247 N HA 0.391 5.132 4.740 0.002 0.000 0.260 247 N C 0.767 176.345 175.510 0.113 0.000 1.236 247 N CA 0.168 53.290 53.050 0.121 0.000 0.938 247 N CB 1.783 40.477 38.487 0.345 0.000 1.128 247 N HN 1.190 nan 8.380 nan 0.000 0.448 248 V N -1.454 118.532 119.914 0.120 0.000 2.988 248 V HA 0.365 4.486 4.120 0.002 0.000 0.356 248 V C 0.205 176.345 176.094 0.077 0.000 1.380 248 V CA -0.611 61.688 62.300 -0.001 0.000 1.184 248 V CB -1.130 30.662 31.823 -0.052 0.000 1.204 248 V HN 0.515 nan 8.190 nan 0.000 0.530 249 L N 1.253 122.566 121.223 0.149 0.000 2.464 249 L HA 0.437 4.778 4.340 0.002 0.000 0.264 249 L C 0.464 177.413 176.870 0.132 0.000 1.199 249 L CA 0.094 54.953 54.840 0.033 0.000 0.818 249 L CB 0.422 42.401 42.059 -0.132 0.000 1.102 249 L HN 0.260 nan 8.230 nan 0.000 0.473 250 N N 2.667 121.389 118.700 0.037 0.000 2.976 250 N HA 0.242 4.984 4.740 0.002 0.000 0.255 250 N C 0.548 176.027 175.510 -0.052 0.000 1.312 250 N CA -0.088 52.987 53.050 0.043 0.000 0.897 250 N CB 1.209 39.711 38.487 0.025 0.000 1.184 250 N HN 0.543 nan 8.380 nan 0.000 0.497 251 L N 0.425 121.591 121.223 -0.095 0.000 2.270 251 L HA 0.060 4.401 4.340 0.002 0.000 0.210 251 L C 0.265 177.010 176.870 -0.209 0.000 1.104 251 L CA 0.199 54.942 54.840 -0.161 0.000 0.804 251 L CB -0.125 41.814 42.059 -0.200 0.000 0.937 251 L HN 0.358 nan 8.230 nan 0.000 0.450 252 N N 0.876 119.438 118.700 -0.231 0.000 2.716 252 N HA -0.222 4.519 4.740 0.002 0.000 0.250 252 N C 0.993 175.972 175.510 -0.886 0.000 1.033 252 N CA 1.034 53.775 53.050 -0.515 0.000 0.727 252 N CB -1.429 36.800 38.487 -0.429 0.000 0.950 252 N HN 0.613 nan 8.380 nan 0.000 0.541 253 G N -2.003 106.511 108.800 -0.476 0.000 2.176 253 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 253 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 253 G C 1.047 175.730 174.900 -0.361 0.000 0.979 253 G CA 0.885 45.782 45.100 -0.339 0.000 0.641 253 G HN 0.994 nan 8.290 nan 0.000 0.530 254 A N -0.234 122.352 122.820 -0.390 0.000 2.015 254 A HA 0.519 4.840 4.320 0.002 0.000 0.219 254 A C 2.671 179.905 177.584 -0.584 0.000 1.163 254 A CA 2.221 53.877 52.037 -0.635 0.000 0.646 254 A CB -0.518 18.249 19.000 -0.389 0.000 0.806 254 A HN 2.694 nan 8.150 nan 0.000 0.448 255 G N -0.437 108.124 108.800 -0.398 0.000 2.527 255 G HA2 -0.183 3.778 3.960 0.002 0.000 0.227 255 G HA3 -0.183 3.778 3.960 0.002 0.000 0.227 255 G C -0.304 174.431 174.900 -0.276 0.000 1.291 255 G CA 0.095 44.992 45.100 -0.339 0.000 0.904 255 G HN 0.881 nan 8.290 nan 0.000 0.577 256 D N 1.448 121.704 120.400 -0.240 0.000 2.586 256 D HA 0.300 4.941 4.640 0.002 0.000 0.234 256 D C -0.450 175.737 176.300 -0.189 0.000 1.132 256 D CA -0.385 53.508 54.000 -0.177 0.000 0.860 256 D CB 0.843 41.555 40.800 -0.147 0.000 1.159 256 D HN 0.094 nan 8.370 nan 0.000 0.490 257 P HA -0.101 nan 4.420 nan 0.000 0.221 257 P C 1.011 178.240 177.300 -0.118 0.000 1.145 257 P CA 1.034 64.026 63.100 -0.180 0.000 0.795 257 P CB 0.128 31.695 31.700 -0.222 0.000 0.775 258 L N -1.958 119.204 121.223 -0.102 0.000 2.529 258 L HA 0.114 4.455 4.340 0.002 0.000 0.223 258 L C 0.843 177.667 176.870 -0.076 0.000 1.113 258 L CA 0.957 55.740 54.840 -0.094 0.000 0.861 258 L CB -0.561 41.435 42.059 -0.105 0.000 1.012 258 L HN 0.056 nan 8.230 nan 0.000 0.461 259 T N -2.848 111.667 114.554 -0.065 0.000 3.584 259 T HA 0.291 4.643 4.350 0.002 0.000 0.259 259 T C -2.656 172.028 174.700 -0.028 0.000 1.009 259 T CA -1.495 60.608 62.100 0.006 0.000 1.103 259 T CB 0.133 68.990 68.868 -0.017 0.000 1.099 259 T HN -0.163 nan 8.240 nan 0.000 0.539 260 P HA 0.325 nan 4.420 nan 0.000 0.263 260 P C 1.192 178.379 177.300 -0.188 0.000 1.195 260 P CA 1.107 64.063 63.100 -0.241 0.000 0.762 260 P CB 0.625 32.305 31.700 -0.033 0.000 0.799 261 G N 2.075 110.528 108.800 -0.578 0.000 2.258 261 G HA2 -0.207 3.754 3.960 0.002 0.000 0.233 261 G HA3 -0.207 3.754 3.960 0.002 0.000 0.233 261 G C -0.552 173.688 174.900 -1.100 0.000 1.006 261 G CA -0.251 44.422 45.100 -0.711 0.000 0.620 261 G HN 0.512 nan 8.290 nan 0.000 0.511 262 Y N 1.125 121.370 120.300 -0.092 0.000 2.524 262 Y HA 0.604 5.155 4.550 0.001 0.000 0.347 262 Y C -2.279 173.560 175.900 -0.102 0.000 1.005 262 Y CA -2.331 55.737 58.100 -0.053 0.000 1.025 262 Y CB 2.123 40.594 38.460 0.019 0.000 1.275 262 Y HN -0.031 nan 8.280 nan 0.000 0.460 263 P HA 0.174 nan 4.420 nan 0.000 0.271 263 P C -0.687 176.623 177.300 0.017 0.000 1.218 263 P CA -0.213 62.868 63.100 -0.031 0.000 0.780 263 P CB 1.092 32.842 31.700 0.083 0.000 0.901 264 A N 3.857 126.686 122.820 0.015 0.000 3.004 264 A HA 0.168 4.489 4.320 0.002 0.000 0.286 264 A C 0.625 178.261 177.584 0.086 0.000 1.632 264 A CA -0.222 51.830 52.037 0.026 0.000 1.339 264 A CB -0.743 18.262 19.000 0.009 0.000 1.136 264 A HN 0.289 nan 8.150 nan 0.000 0.577 265 K N 0.516 120.855 120.400 -0.102 0.000 2.362 265 K HA 0.253 4.574 4.320 0.002 0.000 0.245 265 K C 0.517 176.971 176.600 -0.244 0.000 1.040 265 K CA -0.390 55.783 56.287 -0.189 0.000 0.961 265 K CB 0.437 32.736 32.500 -0.336 0.000 1.252 265 K HN 0.469 nan 8.250 nan 0.000 0.503 266 E N 0.196 120.321 120.200 -0.125 0.000 2.150 266 E HA -0.168 4.183 4.350 0.002 0.000 0.193 266 E C 1.609 178.174 176.600 -0.058 0.000 0.985 266 E CA 1.417 57.795 56.400 -0.038 0.000 0.814 266 E CB -0.316 29.427 29.700 0.072 0.000 0.752 266 E HN 0.573 nan 8.360 nan 0.000 0.466 267 Y N -0.793 119.534 120.300 0.046 0.000 2.511 267 Y HA 0.294 4.845 4.550 0.002 0.000 0.279 267 Y C 0.371 176.301 175.900 0.051 0.000 1.157 267 Y CA -0.134 57.990 58.100 0.041 0.000 1.300 267 Y CB -0.665 37.816 38.460 0.035 0.000 1.052 267 Y HN -0.335 nan 8.280 nan 0.000 0.529 268 T N 3.247 117.494 114.554 -0.512 0.000 2.901 268 T HA 0.060 4.411 4.350 0.002 0.000 0.301 268 T C -0.499 174.191 174.700 -0.016 0.000 1.012 268 T CA -0.475 61.438 62.100 -0.311 0.000 1.135 268 T CB 0.164 68.822 68.868 -0.349 0.000 0.936 268 T HN 0.329 nan 8.240 nan 0.000 0.539 269 F N 3.692 123.620 119.950 -0.037 0.000 2.607 269 F HA 0.240 4.768 4.527 0.001 0.000 0.374 269 F C 0.673 176.459 175.800 -0.023 0.000 1.104 269 F CA -0.060 57.927 58.000 -0.021 0.000 1.296 269 F CB 0.387 39.370 39.000 -0.028 0.000 1.085 269 F HN 0.423 nan 8.300 nan 0.000 0.584 270 R N 6.402 126.331 120.500 -0.952 0.000 2.599 270 R HA 0.463 4.804 4.340 0.002 0.000 0.295 270 R C -0.918 174.758 176.300 -1.039 0.000 0.963 270 R CA -1.078 54.583 56.100 -0.732 0.000 0.883 270 R CB 1.670 31.757 30.300 -0.355 0.000 1.171 270 R HN 0.688 nan 8.270 nan 0.000 0.450 271 L N 2.331 123.206 121.223 -0.579 0.000 2.499 271 L HA -0.023 4.318 4.340 0.002 0.000 0.281 271 L C 0.185 176.930 176.870 -0.209 0.000 1.234 271 L CA 0.218 54.892 54.840 -0.276 0.000 0.839 271 L CB 0.192 42.211 42.059 -0.068 0.000 1.104 271 L HN 0.436 nan 8.230 nan 0.000 0.500 272 D N 1.043 121.376 120.400 -0.112 0.000 2.423 272 D HA -0.005 4.636 4.640 0.002 0.000 0.238 272 D C 1.181 177.453 176.300 -0.047 0.000 1.142 272 D CA -0.178 53.781 54.000 -0.068 0.000 0.884 272 D CB 1.241 42.028 40.800 -0.022 0.000 1.199 272 D HN 0.204 nan 8.370 nan 0.000 0.438 273 V N 2.267 122.161 119.914 -0.034 0.000 2.392 273 V HA -0.270 3.851 4.120 0.002 0.000 0.249 273 V C 1.920 178.014 176.094 -0.000 0.000 1.059 273 V CA 1.746 64.039 62.300 -0.012 0.000 1.051 273 V CB -0.531 31.297 31.823 0.009 0.000 0.658 273 V HN 0.492 nan 8.190 nan 0.000 0.455 274 E N 0.119 120.319 120.200 0.001 0.000 2.267 274 E HA -0.185 4.166 4.350 0.002 0.000 0.197 274 E C 1.905 178.505 176.600 0.001 0.000 0.998 274 E CA 1.011 57.414 56.400 0.005 0.000 0.830 274 E CB -0.159 29.544 29.700 0.006 0.000 0.751 274 E HN 0.678 nan 8.360 nan 0.000 0.491 275 E N -0.019 120.179 120.200 -0.002 0.000 2.501 275 E HA 0.142 4.493 4.350 0.002 0.000 0.201 275 E C 0.446 177.040 176.600 -0.010 0.000 1.016 275 E CA -0.195 56.206 56.400 0.001 0.000 0.920 275 E CB 0.637 30.347 29.700 0.016 0.000 1.023 275 E HN 0.142 nan 8.360 nan 0.000 0.474 276 G N 1.500 110.286 108.800 -0.023 0.000 2.265 276 G HA2 0.012 3.974 3.960 0.002 0.000 0.240 276 G HA3 0.012 3.974 3.960 0.002 0.000 0.240 276 G C 0.410 175.274 174.900 -0.061 0.000 1.270 276 G CA -0.332 44.740 45.100 -0.048 0.000 0.901 276 G HN -0.018 nan 8.290 nan 0.000 0.507 277 V N 3.107 122.976 119.914 -0.076 0.000 2.540 277 V HA 0.368 4.489 4.120 0.002 0.000 0.297 277 V C 1.712 177.735 176.094 -0.120 0.000 1.024 277 V CA 1.606 63.859 62.300 -0.079 0.000 1.105 277 V CB 0.460 32.238 31.823 -0.076 0.000 0.938 277 V HN 1.805 nan 8.190 nan 0.000 0.482 278 G N 4.568 113.315 108.800 -0.088 0.000 2.162 278 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 278 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 278 G C 0.127 174.974 174.900 -0.088 0.000 0.976 278 G CA 0.114 45.161 45.100 -0.090 0.000 0.655 278 G HN 0.637 nan 8.290 nan 0.000 0.533 279 I N 3.253 123.774 120.570 -0.082 0.000 2.471 279 I HA 0.227 4.398 4.170 0.002 0.000 0.286 279 I C -0.986 175.127 176.117 -0.006 0.000 1.079 279 I CA -1.764 59.513 61.300 -0.038 0.000 1.398 279 I CB 0.845 38.839 38.000 -0.011 0.000 1.403 279 I HN 0.003 nan 8.210 nan 0.000 0.530 280 P HA 0.227 nan 4.420 nan 0.000 0.276 280 P C -0.370 176.929 177.300 -0.000 0.000 1.252 280 P CA -0.477 62.623 63.100 0.001 0.000 0.802 280 P CB 0.974 32.676 31.700 0.003 0.000 1.035 281 R N 0.331 120.822 120.500 -0.015 0.000 2.543 281 R HA 0.344 4.685 4.340 0.002 0.000 0.323 281 R C 0.508 176.791 176.300 -0.029 0.000 1.002 281 R CA -0.063 56.026 56.100 -0.019 0.000 1.106 281 R CB -0.029 30.260 30.300 -0.018 0.000 1.280 281 R HN 0.553 nan 8.270 nan 0.000 0.549 282 I N -2.990 117.560 120.570 -0.032 0.000 2.934 282 I HA 0.648 4.819 4.170 0.002 0.000 0.306 282 I C -2.947 173.140 176.117 -0.050 0.000 1.110 282 I CA -3.305 57.969 61.300 -0.043 0.000 1.019 282 I CB 2.328 40.306 38.000 -0.036 0.000 1.227 282 I HN -0.302 nan 8.210 nan 0.000 0.434 283 P HA 0.313 nan 4.420 nan 0.000 0.275 283 P C -1.099 176.179 177.300 -0.037 0.000 1.228 283 P CA -0.189 62.861 63.100 -0.083 0.000 0.786 283 P CB 1.104 32.721 31.700 -0.139 0.000 0.927 284 V N 2.500 122.407 119.914 -0.012 0.000 2.733 284 V HA 0.524 4.645 4.120 0.002 0.000 0.306 284 V C -0.882 175.260 176.094 0.080 0.000 1.084 284 V CA -0.399 61.906 62.300 0.008 0.000 0.905 284 V CB 1.807 33.614 31.823 -0.026 0.000 1.010 284 V HN 0.647 nan 8.190 nan 0.000 0.424 285 H N 4.855 123.897 119.070 -0.047 0.000 3.046 285 H HA 0.729 5.286 4.556 0.002 0.000 0.363 285 H C -3.148 172.172 175.328 -0.013 0.000 1.203 285 H CA -1.138 54.897 56.048 -0.022 0.000 1.169 285 H CB 3.663 33.422 29.762 -0.005 0.000 1.851 285 H HN 0.504 nan 8.280 nan 0.000 0.546 286 P HA 0.391 nan 4.420 nan 0.000 0.301 286 P C -1.156 176.023 177.300 -0.203 0.000 1.350 286 P CA -0.725 62.225 63.100 -0.249 0.000 0.941 286 P CB 2.181 33.798 31.700 -0.139 0.000 1.128 287 I N -1.364 119.222 120.570 0.027 0.000 3.042 287 I HA 0.830 5.001 4.170 0.002 0.000 0.310 287 I C -0.044 176.171 176.117 0.163 0.000 1.117 287 I CA -1.255 60.106 61.300 0.101 0.000 1.003 287 I CB 2.198 40.295 38.000 0.163 0.000 1.228 287 I HN 0.316 nan 8.210 nan 0.000 0.443 288 G N 1.253 110.128 108.800 0.124 0.000 2.580 288 G HA2 0.235 4.196 3.960 0.002 0.000 0.278 288 G HA3 0.235 4.196 3.960 0.002 0.000 0.278 288 G C 0.047 175.052 174.900 0.176 0.000 1.212 288 G CA -0.280 44.885 45.100 0.108 0.000 0.939 288 G HN 0.896 nan 8.290 nan 0.000 0.513 289 Y N -1.275 119.136 120.300 0.186 0.000 2.457 289 Y HA 0.027 4.578 4.550 0.002 0.000 0.292 289 Y C 2.242 178.177 175.900 0.058 0.000 1.125 289 Y CA 0.739 58.939 58.100 0.167 0.000 1.254 289 Y CB -0.264 38.318 38.460 0.203 0.000 1.012 289 Y HN 0.269 nan 8.280 nan 0.000 0.555 290 N N 1.295 119.983 118.700 -0.021 0.000 2.120 290 N HA -0.171 4.570 4.740 0.002 0.000 0.188 290 N C 1.171 176.711 175.510 0.051 0.000 1.024 290 N CA 1.634 54.697 53.050 0.023 0.000 0.852 290 N CB -0.476 37.997 38.487 -0.023 0.000 1.003 290 N HN 0.477 nan 8.380 nan 0.000 0.424 291 D N 0.724 121.182 120.400 0.096 0.000 2.117 291 D HA -0.016 4.625 4.640 0.002 0.000 0.198 291 D C 1.805 178.129 176.300 0.040 0.000 0.982 291 D CA 0.987 55.094 54.000 0.178 0.000 0.828 291 D CB -0.292 40.676 40.800 0.281 0.000 0.967 291 D HN 0.218 nan 8.370 nan 0.000 0.464 292 A N 0.897 123.706 122.820 -0.017 0.000 1.933 292 A HA -0.221 4.100 4.320 0.002 0.000 0.218 292 A C 2.109 179.517 177.584 -0.294 0.000 1.175 292 A CA 1.800 53.686 52.037 -0.251 0.000 0.628 292 A CB -0.602 18.028 19.000 -0.617 0.000 0.814 292 A HN 0.262 nan 8.150 nan 0.000 0.444 293 E N -0.173 119.915 120.200 -0.186 0.000 2.085 293 E HA -0.200 4.151 4.350 0.002 0.000 0.194 293 E C 1.802 178.262 176.600 -0.234 0.000 0.994 293 E CA 1.475 57.750 56.400 -0.209 0.000 0.801 293 E CB -0.252 29.386 29.700 -0.103 0.000 0.743 293 E HN 0.677 nan 8.360 nan 0.000 0.453 294 I N 0.537 120.970 120.570 -0.228 0.000 2.226 294 I HA -0.292 3.879 4.170 0.002 0.000 0.245 294 I C 2.279 178.283 176.117 -0.187 0.000 1.100 294 I CA 0.901 62.025 61.300 -0.292 0.000 1.374 294 I CB -0.127 37.488 38.000 -0.642 0.000 1.057 294 I HN 0.207 nan 8.210 nan 0.000 0.413 295 L N -0.159 120.958 121.223 -0.175 0.000 2.093 295 L HA -0.172 4.169 4.340 0.002 0.000 0.208 295 L C 2.343 179.244 176.870 0.052 0.000 1.085 295 L CA 1.137 55.968 54.840 -0.016 0.000 0.755 295 L CB -0.335 41.741 42.059 0.028 0.000 0.904 295 L HN 0.253 nan 8.230 nan 0.000 0.435 296 L N -0.850 120.289 121.223 -0.140 0.000 2.240 296 L HA -0.084 4.257 4.340 0.002 0.000 0.211 296 L C 2.699 179.446 176.870 -0.205 0.000 1.106 296 L CA 0.486 55.200 54.840 -0.212 0.000 0.793 296 L CB -0.421 41.334 42.059 -0.506 0.000 0.927 296 L HN 0.223 nan 8.230 nan 0.000 0.446 297 R N 0.321 120.656 120.500 -0.274 0.000 2.103 297 R HA -0.215 4.126 4.340 0.002 0.000 0.242 297 R C 1.217 177.210 176.300 -0.512 0.000 1.142 297 R CA 1.905 57.717 56.100 -0.480 0.000 0.960 297 R CB -0.151 29.750 30.300 -0.665 0.000 0.858 297 R HN 0.290 nan 8.270 nan 0.000 0.439 298 Y N 0.326 120.579 120.300 -0.078 0.000 2.571 298 Y HA 0.282 4.833 4.550 0.002 0.000 0.275 298 Y C 0.006 176.072 175.900 0.277 0.000 1.179 298 Y CA -0.495 57.597 58.100 -0.012 0.000 1.242 298 Y CB 0.295 38.627 38.460 -0.214 0.000 1.126 298 Y HN -0.033 nan 8.280 nan 0.000 0.524 299 L N 0.448 121.890 121.223 0.364 0.000 2.525 299 L HA 0.095 4.436 4.340 0.002 0.000 0.278 299 L C 1.171 178.142 176.870 0.169 0.000 1.218 299 L CA 0.436 55.448 54.840 0.287 0.000 0.878 299 L CB 0.350 42.493 42.059 0.141 0.000 1.127 299 L HN 0.382 nan 8.230 nan 0.000 0.492 300 G N 1.067 109.950 108.800 0.138 0.000 3.039 300 G HA2 0.659 4.620 3.960 0.002 0.000 0.159 300 G HA3 0.659 4.620 3.960 0.002 0.000 0.159 300 G C 0.217 175.151 174.900 0.057 0.000 1.284 300 G CA -0.064 45.092 45.100 0.093 0.000 0.996 300 G HN 1.003 nan 8.290 nan 0.000 0.592 301 G N -0.350 108.474 108.800 0.040 0.000 2.552 301 G HA2 -0.100 3.861 3.960 0.002 0.000 0.265 301 G HA3 -0.100 3.861 3.960 0.002 0.000 0.265 301 G C 0.527 175.438 174.900 0.018 0.000 1.234 301 G CA 0.332 45.446 45.100 0.024 0.000 0.944 301 G HN 1.688 nan 8.290 nan 0.000 0.568 302 I N -0.381 120.193 120.570 0.005 0.000 2.634 302 I HA 0.628 4.800 4.170 0.002 0.000 0.284 302 I C 0.958 177.073 176.117 -0.003 0.000 1.124 302 I CA -0.230 61.063 61.300 -0.013 0.000 1.417 302 I CB 0.737 38.709 38.000 -0.047 0.000 1.396 302 I HN 1.410 nan 8.210 nan 0.000 0.571 303 A N 6.791 129.607 122.820 -0.007 0.000 2.448 303 A HA 0.398 4.719 4.320 0.002 0.000 0.239 303 A C -2.072 175.511 177.584 -0.002 0.000 1.080 303 A CA -1.112 50.931 52.037 0.010 0.000 0.779 303 A CB -0.813 18.190 19.000 0.005 0.000 1.026 303 A HN 0.748 nan 8.150 nan 0.000 0.499 304 P HA 0.044 nan 4.420 nan 0.000 0.264 304 P C -2.072 175.195 177.300 -0.055 0.000 1.183 304 P CA -0.767 62.377 63.100 0.074 0.000 0.763 304 P CB 0.202 32.034 31.700 0.220 0.000 0.807 305 P HA -0.053 nan 4.420 nan 0.000 0.222 305 P C -0.095 177.148 177.300 -0.095 0.000 1.153 305 P CA 1.334 64.285 63.100 -0.248 0.000 0.798 305 P CB 0.228 31.625 31.700 -0.504 0.000 0.796 306 D N -3.378 117.021 120.400 -0.001 0.000 2.692 306 D HA 0.141 4.782 4.640 0.002 0.000 0.290 306 D C 0.401 176.787 176.300 0.144 0.000 1.281 306 D CA -0.870 53.175 54.000 0.075 0.000 0.804 306 D CB 0.433 41.285 40.800 0.087 0.000 1.331 306 D HN -0.384 nan 8.370 nan 0.000 0.432 307 K N -0.423 120.040 120.400 0.105 0.000 2.281 307 K HA -0.098 4.223 4.320 0.002 0.000 0.203 307 K C 1.603 178.267 176.600 0.107 0.000 1.046 307 K CA 1.489 57.827 56.287 0.084 0.000 0.938 307 K CB -0.252 32.277 32.500 0.048 0.000 0.737 307 K HN 0.496 nan 8.250 nan 0.000 0.458 308 S N -0.747 115.057 115.700 0.174 0.000 2.555 308 S HA -0.106 4.365 4.470 0.002 0.000 0.230 308 S C 1.145 175.830 174.600 0.141 0.000 0.978 308 S CA 0.117 58.414 58.200 0.162 0.000 0.934 308 S CB -0.208 63.101 63.200 0.181 0.000 0.766 308 S HN 0.383 nan 8.310 nan 0.000 0.533 309 W N 1.716 123.025 121.300 0.015 0.000 3.177 309 W HA 0.482 5.143 4.660 0.001 0.000 0.309 309 W C 0.757 177.278 176.519 0.002 0.000 1.224 309 W CA -0.727 56.648 57.345 0.051 0.000 1.718 309 W CB 0.338 29.863 29.460 0.109 0.000 1.078 309 W HN 0.101 nan 8.180 nan 0.000 0.618 310 K N 0.773 121.169 120.400 -0.006 0.000 2.263 310 K HA 0.486 4.807 4.320 0.002 0.000 0.272 310 K C 0.772 176.951 176.600 -0.701 0.000 1.033 310 K CA -0.205 55.822 56.287 -0.433 0.000 0.884 310 K CB 0.676 33.076 32.500 -0.167 0.000 1.107 310 K HN -0.020 nan 8.250 nan 0.000 0.460 311 G N 1.720 109.623 108.800 -1.495 0.000 2.546 311 G HA2 0.343 4.304 3.960 0.002 0.000 0.239 311 G HA3 0.343 4.304 3.960 0.002 0.000 0.239 311 G C 0.249 174.906 174.900 -0.404 0.000 1.476 311 G CA 0.069 44.740 45.100 -0.715 0.000 1.064 311 G HN 0.659 nan 8.290 nan 0.000 0.561 312 A N -1.405 121.376 122.820 -0.065 0.000 2.390 312 A HA 0.518 4.839 4.320 0.002 0.000 0.232 312 A C 0.988 178.594 177.584 0.037 0.000 1.233 312 A CA -0.269 51.754 52.037 -0.024 0.000 0.907 312 A CB -0.217 18.740 19.000 -0.072 0.000 0.967 312 A HN 0.338 nan 8.150 nan 0.000 0.512 313 L N -0.180 121.158 121.223 0.192 0.000 2.472 313 L HA 0.134 4.475 4.340 0.002 0.000 0.260 313 L C 0.843 177.753 176.870 0.068 0.000 1.209 313 L CA -0.495 54.391 54.840 0.076 0.000 0.817 313 L CB 0.199 42.275 42.059 0.028 0.000 1.106 313 L HN 0.239 nan 8.230 nan 0.000 0.479 314 N N 1.219 119.899 118.700 -0.033 0.000 3.259 314 N HA 0.220 4.961 4.740 0.002 0.000 0.308 314 N C -0.994 174.447 175.510 -0.115 0.000 1.334 314 N CA -0.238 52.781 53.050 -0.052 0.000 1.202 314 N CB -0.313 38.135 38.487 -0.065 0.000 1.485 314 N HN 0.397 nan 8.380 nan 0.000 0.549 315 V N -2.388 117.445 119.914 -0.134 0.000 3.160 315 V HA 0.546 4.667 4.120 0.002 0.000 0.310 315 V C 1.129 177.123 176.094 -0.167 0.000 1.181 315 V CA -0.326 61.817 62.300 -0.262 0.000 1.047 315 V CB 1.056 32.594 31.823 -0.476 0.000 1.068 315 V HN 0.148 nan 8.190 nan 0.000 0.441 316 S N -0.815 114.780 115.700 -0.175 0.000 2.436 316 S HA -0.011 4.460 4.470 0.002 0.000 0.228 316 S C 0.861 175.521 174.600 0.100 0.000 1.014 316 S CA 1.244 59.431 58.200 -0.022 0.000 0.950 316 S CB -0.942 62.237 63.200 -0.036 0.000 0.784 316 S HN 1.483 nan 8.310 nan 0.000 0.504 317 Y N 1.352 121.586 120.300 -0.110 0.000 4.272 317 Y HA -0.229 4.322 4.550 0.002 0.000 0.232 317 Y C 0.707 176.628 175.900 0.035 0.000 1.149 317 Y CA 0.399 58.420 58.100 -0.132 0.000 1.961 317 Y CB -2.655 35.769 38.460 -0.059 0.000 1.611 317 Y HN 0.240 nan 8.280 nan 0.000 0.682 318 S N 0.648 116.395 115.700 0.079 0.000 2.576 318 S HA 0.146 4.617 4.470 0.002 0.000 0.272 318 S C 1.401 176.109 174.600 0.179 0.000 1.352 318 S CA -0.128 58.139 58.200 0.110 0.000 1.021 318 S CB 0.715 63.949 63.200 0.057 0.000 0.887 318 S HN 0.243 nan 8.310 nan 0.000 0.542 319 I N 1.030 121.702 120.570 0.170 0.000 3.035 319 I HA 0.180 4.351 4.170 0.002 0.000 0.271 319 I C 1.641 177.850 176.117 0.152 0.000 1.190 319 I CA 1.215 62.649 61.300 0.222 0.000 1.472 319 I CB -2.092 35.965 38.000 0.095 0.000 1.116 319 I HN 0.935 nan 8.210 nan 0.000 0.443 320 G N 1.856 110.707 108.800 0.084 0.000 2.584 320 G HA2 -0.173 3.788 3.960 0.002 0.000 0.229 320 G HA3 -0.173 3.788 3.960 0.002 0.000 0.229 320 G C -2.570 172.342 174.900 0.021 0.000 1.320 320 G CA -0.563 44.556 45.100 0.031 0.000 0.891 320 G HN 0.126 nan 8.290 nan 0.000 0.573 321 P HA 0.481 nan 4.420 nan 0.000 0.272 321 P C 0.776 178.021 177.300 -0.091 0.000 1.223 321 P CA 1.821 64.894 63.100 -0.045 0.000 0.784 321 P CB 0.593 32.273 31.700 -0.033 0.000 0.923 322 G N 0.629 109.294 108.800 -0.224 0.000 2.795 322 G HA2 -0.128 3.834 3.960 0.002 0.000 0.664 322 G HA3 -0.128 3.834 3.960 0.002 0.000 0.664 322 G C -1.095 173.647 174.900 -0.263 0.000 1.381 322 G CA -0.861 44.050 45.100 -0.314 0.000 0.853 322 G HN 0.351 nan 8.290 nan 0.000 0.545 323 F N -0.314 119.688 119.950 0.086 0.000 2.483 323 F HA 0.776 5.305 4.527 0.003 0.000 0.329 323 F C 0.942 176.789 175.800 0.078 0.000 1.064 323 F CA -0.091 57.976 58.000 0.113 0.000 0.986 323 F CB 2.661 41.755 39.000 0.157 0.000 1.218 323 F HN 0.650 nan 8.300 nan 0.000 0.484 324 T N -0.337 114.409 114.554 0.321 0.000 2.900 324 T HA 0.507 4.858 4.350 0.002 0.000 0.303 324 T C 0.160 174.948 174.700 0.147 0.000 1.142 324 T CA 0.122 62.326 62.100 0.173 0.000 1.007 324 T CB 1.365 70.308 68.868 0.126 0.000 1.156 324 T HN 1.061 nan 8.240 nan 0.000 0.490 325 G N 1.900 110.732 108.800 0.053 0.000 2.143 325 G HA2 -0.189 3.772 3.960 0.002 0.000 0.249 325 G HA3 -0.189 3.772 3.960 0.002 0.000 0.249 325 G C 0.286 175.071 174.900 -0.191 0.000 0.981 325 G CA 0.673 45.784 45.100 0.019 0.000 0.665 325 G HN 1.034 nan 8.290 nan 0.000 0.528 329 F N 3.713 123.528 119.950 -0.224 0.000 2.444 329 F HA 0.529 5.057 4.527 0.002 0.000 0.360 329 F C 1.513 177.345 175.800 0.052 0.000 1.106 329 F CA -0.506 57.348 58.000 -0.243 0.000 1.170 329 F CB 0.542 39.099 39.000 -0.739 0.000 1.113 329 F HN 0.008 nan 8.300 nan 0.000 0.521 330 R N 1.498 122.188 120.500 0.316 0.000 2.437 330 R HA 0.255 4.596 4.340 0.002 0.000 0.184 330 R C 0.022 176.508 176.300 0.309 0.000 0.850 330 R CA 0.256 56.541 56.100 0.309 0.000 1.073 330 R CB 0.418 30.789 30.300 0.118 0.000 1.336 330 R HN 0.306 nan 8.270 nan 0.000 0.640 331 K N 0.739 121.286 120.400 0.244 0.000 2.482 331 K HA 0.400 4.721 4.320 0.002 0.000 0.257 331 K C -1.114 175.600 176.600 0.189 0.000 0.969 331 K CA -0.768 55.614 56.287 0.159 0.000 0.842 331 K CB 3.139 35.684 32.500 0.075 0.000 1.359 331 K HN -0.148 nan 8.250 nan 0.000 0.441 332 V N 1.964 121.960 119.914 0.137 0.000 2.547 332 V HA 0.509 4.630 4.120 0.002 0.000 0.299 332 V C -0.770 175.378 176.094 0.090 0.000 1.040 332 V CA -0.618 61.765 62.300 0.137 0.000 0.913 332 V CB 1.235 33.149 31.823 0.152 0.000 0.992 332 V HN 0.603 nan 8.190 nan 0.000 0.449 333 R N 6.005 126.563 120.500 0.096 0.000 2.670 333 R HA 0.680 5.021 4.340 0.002 0.000 0.289 333 R C -0.972 175.359 176.300 0.052 0.000 0.965 333 R CA -0.652 55.494 56.100 0.076 0.000 0.899 333 R CB 2.237 32.599 30.300 0.103 0.000 1.173 333 R HN 0.646 nan 8.270 nan 0.000 0.456 334 M N 1.170 120.770 119.600 -0.001 0.000 2.598 334 M HA 0.333 4.814 4.480 0.002 0.000 0.317 334 M C -0.691 175.514 176.300 -0.158 0.000 1.201 334 M CA -0.728 54.526 55.300 -0.077 0.000 0.971 334 M CB 1.935 34.492 32.600 -0.071 0.000 1.657 334 M HN 0.585 nan 8.290 nan 0.000 0.470 335 H N 0.775 119.561 119.070 -0.473 0.000 3.177 335 H HA 0.632 5.189 4.556 0.002 0.000 0.314 335 H C -2.192 172.876 175.328 -0.433 0.000 1.059 335 H CA -0.471 55.280 56.048 -0.495 0.000 1.515 335 H CB 1.022 30.118 29.762 -1.110 0.000 1.672 335 H HN 0.415 nan 8.280 nan 0.000 0.514 336 V N 6.369 125.904 119.914 -0.631 0.000 2.525 336 V HA 0.222 4.343 4.120 0.002 0.000 0.299 336 V C -0.988 174.611 176.094 -0.825 0.000 1.034 336 V CA -0.530 61.464 62.300 -0.509 0.000 0.863 336 V CB 1.280 32.896 31.823 -0.344 0.000 0.999 336 V HN 0.811 nan 8.190 nan 0.000 0.423 337 Y N 2.541 122.731 120.300 -0.184 0.000 2.734 337 Y HA 0.335 4.886 4.550 0.001 0.000 0.251 337 Y C 0.904 176.767 175.900 -0.062 0.000 1.049 337 Y CA -0.836 57.181 58.100 -0.138 0.000 1.103 337 Y CB 0.584 38.941 38.460 -0.171 0.000 1.201 337 Y HN 0.574 nan 8.280 nan 0.000 0.618 338 N N 2.010 120.712 118.700 0.003 0.000 2.416 338 N HA 0.104 4.845 4.740 0.002 0.000 0.246 338 N C -0.357 175.174 175.510 0.037 0.000 1.260 338 N CA 0.264 53.327 53.050 0.021 0.000 0.897 338 N CB 1.458 39.981 38.487 0.060 0.000 1.110 338 N HN 0.423 nan 8.380 nan 0.000 0.439 339 I N 0.817 121.414 120.570 0.044 0.000 2.460 339 I HA 0.258 4.429 4.170 0.002 0.000 0.298 339 I C -0.855 175.286 176.117 0.041 0.000 0.989 339 I CA -0.720 60.614 61.300 0.056 0.000 1.173 339 I CB 1.045 39.087 38.000 0.071 0.000 1.338 339 I HN 0.267 nan 8.210 nan 0.000 0.456 340 N N 5.919 124.646 118.700 0.046 0.000 2.456 340 N HA 0.419 5.160 4.740 0.002 0.000 0.288 340 N C -1.148 174.396 175.510 0.058 0.000 1.059 340 N CA -0.441 52.635 53.050 0.044 0.000 0.946 340 N CB 1.675 40.232 38.487 0.117 0.000 1.150 340 N HN 0.438 nan 8.380 nan 0.000 0.479 341 K N 1.564 121.996 120.400 0.053 0.000 2.525 341 K HA 0.434 4.756 4.320 0.002 0.000 0.254 341 K C -1.216 175.410 176.600 0.042 0.000 0.934 341 K CA -0.434 55.889 56.287 0.058 0.000 0.802 341 K CB 1.115 33.670 32.500 0.093 0.000 1.295 341 K HN 0.441 nan 8.250 nan 0.000 0.433 342 I N 3.644 124.228 120.570 0.023 0.000 2.598 342 I HA 0.152 4.323 4.170 0.002 0.000 0.284 342 I C -0.334 175.783 176.117 0.000 0.000 1.140 342 I CA 0.574 61.876 61.300 0.004 0.000 1.420 342 I CB 0.899 38.892 38.000 -0.011 0.000 1.387 342 I HN 0.563 nan 8.210 nan 0.000 0.553 343 T N 5.948 120.495 114.554 -0.012 0.000 2.912 343 T HA 0.338 4.689 4.350 0.002 0.000 0.299 343 T C -0.317 174.348 174.700 -0.057 0.000 1.052 343 T CA -0.784 61.305 62.100 -0.017 0.000 0.996 343 T CB 1.783 70.666 68.868 0.026 0.000 1.070 343 T HN 0.499 nan 8.240 nan 0.000 0.465 344 R N 2.677 123.116 120.500 -0.101 0.000 2.389 344 R HA 0.565 4.906 4.340 0.002 0.000 0.295 344 R C -0.153 175.990 176.300 -0.260 0.000 1.075 344 R CA -0.311 55.656 56.100 -0.222 0.000 1.005 344 R CB 0.097 30.187 30.300 -0.350 0.000 0.987 344 R HN 0.707 nan 8.270 nan 0.000 0.452 345 I N 0.406 120.806 120.570 -0.283 0.000 2.846 345 I HA 0.498 4.669 4.170 0.002 0.000 0.307 345 I C -1.470 174.476 176.117 -0.285 0.000 1.053 345 I CA -1.280 59.936 61.300 -0.140 0.000 1.050 345 I CB 2.032 40.066 38.000 0.057 0.000 1.239 345 I HN 0.510 nan 8.210 nan 0.000 0.439 346 Y N 1.845 122.271 120.300 0.209 0.000 2.331 346 Y HA 0.450 5.001 4.550 0.002 0.000 0.326 346 Y C -0.463 175.561 175.900 0.207 0.000 1.020 346 Y CA -0.846 57.385 58.100 0.218 0.000 1.136 346 Y CB 1.444 40.049 38.460 0.242 0.000 1.157 346 Y HN 0.494 nan 8.280 nan 0.000 0.444 347 N N 1.792 120.712 118.700 0.365 0.000 2.524 347 N HA 0.438 5.179 4.740 0.002 0.000 0.283 347 N C -0.912 174.677 175.510 0.133 0.000 1.142 347 N CA -0.469 52.751 53.050 0.283 0.000 0.984 347 N CB 2.055 40.781 38.487 0.397 0.000 1.155 347 N HN 0.278 nan 8.380 nan 0.000 0.467 348 V N 1.633 121.530 119.914 -0.029 0.000 2.394 348 V HA 0.394 4.515 4.120 0.002 0.000 0.282 348 V C 0.137 176.230 176.094 -0.002 0.000 1.031 348 V CA -0.837 61.394 62.300 -0.115 0.000 0.881 348 V CB 1.225 32.758 31.823 -0.483 0.000 0.982 348 V HN 0.454 nan 8.190 nan 0.000 0.451 349 V N 2.016 121.992 119.914 0.103 0.000 2.483 349 V HA 1.051 5.172 4.120 0.002 0.000 0.297 349 V C 0.161 176.395 176.094 0.234 0.000 1.027 349 V CA -0.226 62.122 62.300 0.079 0.000 0.855 349 V CB 1.190 32.984 31.823 -0.049 0.000 0.995 349 V HN 0.923 nan 8.190 nan 0.000 0.424 350 G N 2.555 111.480 108.800 0.208 0.000 2.605 350 G HA2 0.880 4.841 3.960 0.002 0.000 0.296 350 G HA3 0.880 4.841 3.960 0.002 0.000 0.296 350 G C -0.574 174.362 174.900 0.062 0.000 1.304 350 G CA -0.194 44.988 45.100 0.136 0.000 0.941 350 G HN 1.348 nan 8.290 nan 0.000 0.475 351 T N -2.118 112.478 114.554 0.070 0.000 2.900 351 T HA 0.702 5.053 4.350 0.002 0.000 0.303 351 T C -0.881 173.873 174.700 0.090 0.000 1.142 351 T CA -0.669 61.478 62.100 0.078 0.000 1.007 351 T CB 1.804 70.699 68.868 0.045 0.000 1.156 351 T HN 0.432 nan 8.240 nan 0.000 0.490 352 I N 1.709 122.334 120.570 0.092 0.000 2.420 352 I HA 0.420 4.591 4.170 0.002 0.000 0.282 352 I C 0.425 176.541 176.117 -0.000 0.000 1.019 352 I CA -0.882 60.450 61.300 0.054 0.000 1.130 352 I CB 1.611 39.664 38.000 0.090 0.000 1.262 352 I HN 0.588 nan 8.210 nan 0.000 0.454 353 R N 4.132 124.633 120.500 0.002 0.000 2.543 353 R HA 0.354 4.696 4.340 0.002 0.000 0.277 353 R C 0.403 176.676 176.300 -0.045 0.000 1.074 353 R CA -0.200 55.903 56.100 0.004 0.000 1.076 353 R CB 0.929 31.241 30.300 0.019 0.000 0.993 353 R HN 0.792 nan 8.270 nan 0.000 0.459 354 G N 1.261 110.043 108.800 -0.031 0.000 2.491 354 G HA2 0.017 3.978 3.960 0.002 0.000 0.242 354 G HA3 0.017 3.978 3.960 0.002 0.000 0.242 354 G C 0.270 175.122 174.900 -0.080 0.000 1.266 354 G CA -0.546 44.507 45.100 -0.078 0.000 0.844 354 G HN 0.697 nan 8.290 nan 0.000 0.571 355 S N 0.637 116.265 115.700 -0.121 0.000 2.501 355 S HA 0.014 4.485 4.470 0.002 0.000 0.220 355 S C 1.930 176.490 174.600 -0.066 0.000 0.997 355 S CA 0.260 58.403 58.200 -0.094 0.000 0.919 355 S CB 0.274 63.399 63.200 -0.124 0.000 0.778 355 S HN 0.371 nan 8.310 nan 0.000 0.523 356 V N 0.414 120.288 119.914 -0.065 0.000 2.996 356 V HA 0.236 4.357 4.120 0.002 0.000 0.235 356 V C 0.255 176.325 176.094 -0.040 0.000 1.205 356 V CA 0.301 62.573 62.300 -0.047 0.000 1.225 356 V CB 0.133 31.928 31.823 -0.048 0.000 0.995 356 V HN 0.241 nan 8.190 nan 0.000 0.484 357 E N 1.572 121.744 120.200 -0.047 0.000 3.406 357 E HA 0.219 4.570 4.350 0.002 0.000 0.210 357 E C -2.053 174.524 176.600 -0.038 0.000 1.167 357 E CA -1.506 54.866 56.400 -0.046 0.000 1.132 357 E CB 1.286 30.952 29.700 -0.056 0.000 1.309 357 E HN 0.388 nan 8.360 nan 0.000 0.424 358 P HA -0.147 nan 4.420 nan 0.000 0.226 358 P C 0.488 177.817 177.300 0.048 0.000 1.153 358 P CA 1.008 64.125 63.100 0.028 0.000 0.777 358 P CB 0.189 31.909 31.700 0.034 0.000 0.794 359 D N -0.911 119.463 120.400 -0.043 0.000 2.370 359 D HA 0.026 4.667 4.640 0.002 0.000 0.230 359 D C 0.298 176.359 176.300 -0.400 0.000 1.143 359 D CA -0.098 53.805 54.000 -0.162 0.000 0.834 359 D CB -0.056 40.682 40.800 -0.102 0.000 0.944 359 D HN -0.037 nan 8.370 nan 0.000 0.504 360 R N 0.389 120.691 120.500 -0.329 0.000 2.628 360 R HA 0.400 4.741 4.340 0.002 0.000 0.288 360 R C -1.265 174.940 176.300 -0.160 0.000 0.980 360 R CA -0.674 55.226 56.100 -0.334 0.000 0.891 360 R CB 1.357 31.574 30.300 -0.138 0.000 1.188 360 R HN 0.009 nan 8.270 nan 0.000 0.450 361 Y N -0.028 120.300 120.300 0.046 0.000 2.446 361 Y HA 0.527 5.078 4.550 0.002 0.000 0.345 361 Y C 0.108 176.027 175.900 0.031 0.000 0.984 361 Y CA -1.167 56.958 58.100 0.042 0.000 1.058 361 Y CB 1.931 40.457 38.460 0.110 0.000 1.220 361 Y HN 0.098 nan 8.280 nan 0.000 0.455 362 V N 4.751 124.746 119.914 0.136 0.000 2.487 362 V HA 0.459 4.580 4.120 0.002 0.000 0.298 362 V C -0.358 175.679 176.094 -0.094 0.000 1.028 362 V CA -0.848 61.470 62.300 0.030 0.000 0.860 362 V CB 1.707 33.502 31.823 -0.045 0.000 0.991 362 V HN 0.584 nan 8.190 nan 0.000 0.427 363 I N 5.644 126.165 120.570 -0.081 0.000 2.336 363 I HA 0.401 4.573 4.170 0.002 0.000 0.292 363 I C -0.644 175.203 176.117 -0.450 0.000 0.991 363 I CA -0.580 60.586 61.300 -0.225 0.000 1.227 363 I CB 1.597 39.581 38.000 -0.026 0.000 1.366 363 I HN 0.390 nan 8.210 nan 0.000 0.466 364 L N 7.017 127.915 121.223 -0.541 0.000 2.295 364 L HA 0.776 5.117 4.340 0.002 0.000 0.281 364 L C -0.096 176.497 176.870 -0.463 0.000 1.018 364 L CA 0.169 54.706 54.840 -0.505 0.000 0.841 364 L CB 0.975 42.753 42.059 -0.468 0.000 1.218 364 L HN 0.611 nan 8.230 nan 0.000 0.424 365 G N 2.577 111.093 108.800 -0.473 0.000 2.617 365 G HA2 0.725 4.686 3.960 0.002 0.000 0.306 365 G HA3 0.725 4.686 3.960 0.002 0.000 0.306 365 G C -1.025 173.869 174.900 -0.010 0.000 1.360 365 G CA -0.343 44.552 45.100 -0.342 0.000 0.983 365 G HN 0.903 nan 8.290 nan 0.000 0.496 366 G N 0.270 109.010 108.800 -0.101 0.000 2.706 366 G HA2 0.610 4.571 3.960 0.002 0.000 0.297 366 G HA3 0.610 4.571 3.960 0.002 0.000 0.297 366 G C -0.824 174.228 174.900 0.254 0.000 1.403 366 G CA -0.801 44.418 45.100 0.198 0.000 0.954 366 G HN 1.141 nan 8.290 nan 0.000 0.500 367 H N -1.114 118.163 119.070 0.345 0.000 2.547 367 H HA 0.617 5.174 4.556 0.002 0.000 0.362 367 H C 1.082 176.520 175.328 0.185 0.000 1.181 367 H CA -0.431 55.803 56.048 0.310 0.000 1.376 367 H CB 1.248 31.201 29.762 0.318 0.000 1.488 367 H HN 0.588 nan 8.280 nan 0.000 0.583 368 R N 0.935 121.555 120.500 0.200 0.000 2.469 368 R HA 0.103 4.444 4.340 0.002 0.000 0.250 368 R C -0.770 175.682 176.300 0.254 0.000 0.909 368 R CA -0.206 55.943 56.100 0.082 0.000 1.050 368 R CB 0.130 30.402 30.300 -0.047 0.000 1.256 368 R HN 0.755 nan 8.270 nan 0.000 0.550 369 D N 2.186 122.782 120.400 0.327 0.000 2.345 369 D HA 0.119 4.760 4.640 0.002 0.000 0.247 369 D C -0.353 176.007 176.300 0.100 0.000 1.108 369 D CA -0.103 54.039 54.000 0.238 0.000 0.894 369 D CB 1.698 42.604 40.800 0.177 0.000 1.203 369 D HN 0.274 nan 8.370 nan 0.000 0.430 370 S N 0.630 116.201 115.700 -0.215 0.000 2.671 370 S HA 0.371 4.842 4.470 0.002 0.000 0.299 370 S C 0.336 174.649 174.600 -0.479 0.000 1.116 370 S CA -1.017 56.971 58.200 -0.353 0.000 0.912 370 S CB 1.065 63.924 63.200 -0.569 0.000 1.130 370 S HN 0.687 nan 8.310 nan 0.000 0.501 371 W N -0.034 121.115 121.300 -0.252 0.000 2.441 371 W HA 0.165 4.825 4.660 0.002 0.000 0.302 371 W C 1.418 177.783 176.519 -0.257 0.000 1.191 371 W CA 0.848 58.026 57.345 -0.278 0.000 1.327 371 W CB -0.068 29.127 29.460 -0.443 0.000 1.128 371 W HN 0.487 nan 8.180 nan 0.000 0.522 372 V N -2.420 117.420 119.914 -0.122 0.000 5.486 372 V HA 0.113 4.234 4.120 0.002 0.000 0.127 372 V C 0.789 176.587 176.094 -0.493 0.000 0.885 372 V CA -0.268 61.802 62.300 -0.383 0.000 1.394 372 V CB -0.723 30.825 31.823 -0.459 0.000 2.448 372 V HN -0.208 nan 8.190 nan 0.000 0.355 373 F N 1.750 121.663 119.950 -0.062 0.000 2.416 373 F HA 0.400 4.928 4.527 0.002 0.000 0.296 373 F C 1.954 177.801 175.800 0.078 0.000 1.099 373 F CA 0.872 58.885 58.000 0.021 0.000 1.427 373 F CB -0.861 38.142 39.000 0.004 0.000 1.079 373 F HN 0.591 nan 8.300 nan 0.000 0.536 374 G N 0.616 109.517 108.800 0.169 0.000 2.305 374 G HA2 -0.274 3.687 3.960 0.002 0.000 0.287 374 G HA3 -0.274 3.687 3.960 0.002 0.000 0.287 374 G C 1.317 176.377 174.900 0.266 0.000 1.036 374 G CA 0.405 45.614 45.100 0.182 0.000 0.887 374 G HN 0.631 nan 8.290 nan 0.000 0.505 375 A N -0.861 122.126 122.820 0.278 0.000 1.940 375 A HA 0.061 4.382 4.320 0.002 0.000 0.219 375 A C 2.379 180.048 177.584 0.141 0.000 1.176 375 A CA 1.905 54.090 52.037 0.248 0.000 0.631 375 A CB -0.169 18.976 19.000 0.241 0.000 0.814 375 A HN 0.744 nan 8.150 nan 0.000 0.446 376 I N -1.197 119.415 120.570 0.070 0.000 2.368 376 I HA -0.018 4.153 4.170 0.002 0.000 0.238 376 I C 0.486 176.665 176.117 0.103 0.000 1.076 376 I CA 0.673 61.946 61.300 -0.045 0.000 1.397 376 I CB -0.050 37.730 38.000 -0.368 0.000 1.141 376 I HN 0.198 nan 8.210 nan 0.000 0.430 377 D N 2.130 122.680 120.400 0.250 0.000 2.412 377 D HA 0.166 4.808 4.640 0.002 0.000 0.224 377 D C -2.037 174.402 176.300 0.231 0.000 1.093 377 D CA -2.417 51.772 54.000 0.315 0.000 0.850 377 D CB 1.441 42.580 40.800 0.565 0.000 1.046 377 D HN 0.037 nan 8.370 nan 0.000 0.507 378 P HA 0.127 nan 4.420 nan 0.000 0.282 378 P C 0.650 177.965 177.300 0.025 0.000 1.373 378 P CA -0.061 62.976 63.100 -0.105 0.000 1.001 378 P CB 0.639 31.885 31.700 -0.756 0.000 1.489 379 T N -0.001 114.643 114.554 0.149 0.000 2.962 379 T HA -0.102 4.249 4.350 0.002 0.000 0.270 379 T C 1.998 176.826 174.700 0.213 0.000 1.088 379 T CA 1.902 64.131 62.100 0.215 0.000 1.127 379 T CB -0.571 68.502 68.868 0.342 0.000 0.883 379 T HN 0.295 nan 8.240 nan 0.000 0.493 380 S N 1.600 117.397 115.700 0.163 0.000 2.383 380 S HA -0.052 4.419 4.470 0.002 0.000 0.229 380 S C 2.390 177.066 174.600 0.127 0.000 1.030 380 S CA 1.214 59.499 58.200 0.142 0.000 1.002 380 S CB -1.064 62.166 63.200 0.049 0.000 0.829 380 S HN 0.518 nan 8.310 nan 0.000 0.467 381 G N 0.904 109.759 108.800 0.091 0.000 2.430 381 G HA2 0.005 3.966 3.960 0.002 0.000 0.216 381 G HA3 0.005 3.966 3.960 0.002 0.000 0.216 381 G C 1.398 176.346 174.900 0.080 0.000 1.146 381 G CA 0.691 45.837 45.100 0.077 0.000 0.793 381 G HN 0.466 nan 8.290 nan 0.000 0.537 382 V N 1.579 121.540 119.914 0.078 0.000 2.295 382 V HA -0.139 3.982 4.120 0.002 0.000 0.246 382 V C 3.314 179.492 176.094 0.140 0.000 1.049 382 V CA 2.042 64.372 62.300 0.051 0.000 1.024 382 V CB -0.797 31.014 31.823 -0.020 0.000 0.648 382 V HN 0.447 nan 8.190 nan 0.000 0.447 383 A N -0.379 122.598 122.820 0.260 0.000 1.902 383 A HA -0.162 4.159 4.320 0.002 0.000 0.217 383 A C 2.411 180.084 177.584 0.149 0.000 1.181 383 A CA 2.032 54.237 52.037 0.281 0.000 0.623 383 A CB -0.717 18.496 19.000 0.355 0.000 0.818 383 A HN 0.317 nan 8.150 nan 0.000 0.443 384 V N -0.216 119.782 119.914 0.140 0.000 2.287 384 V HA -0.238 3.883 4.120 0.002 0.000 0.248 384 V C 2.497 178.632 176.094 0.068 0.000 1.053 384 V CA 2.026 64.385 62.300 0.099 0.000 1.027 384 V CB -0.720 31.153 31.823 0.083 0.000 0.646 384 V HN 0.600 nan 8.190 nan 0.000 0.447 385 L N 0.030 121.300 121.223 0.078 0.000 2.042 385 L HA -0.172 4.170 4.340 0.002 0.000 0.210 385 L C 2.465 179.403 176.870 0.113 0.000 1.076 385 L CA 1.903 56.812 54.840 0.114 0.000 0.749 385 L CB -0.983 41.158 42.059 0.137 0.000 0.893 385 L HN 0.301 nan 8.230 nan 0.000 0.432 386 Q N -0.431 119.370 119.800 0.002 0.000 2.124 386 Q HA -0.235 4.106 4.340 0.002 0.000 0.202 386 Q C 2.221 178.096 176.000 -0.209 0.000 0.977 386 Q CA 1.682 57.406 55.803 -0.132 0.000 0.850 386 Q CB -0.290 27.946 28.738 -0.836 0.000 0.901 386 Q HN 0.612 nan 8.270 nan 0.000 0.429 387 E N 0.634 120.755 120.200 -0.131 0.000 2.107 387 E HA -0.057 4.294 4.350 0.002 0.000 0.191 387 E C 1.893 178.445 176.600 -0.081 0.000 0.982 387 E CA 0.607 57.017 56.400 0.017 0.000 0.809 387 E CB -0.186 29.606 29.700 0.153 0.000 0.756 387 E HN 0.347 nan 8.360 nan 0.000 0.459 388 I N 0.374 120.933 120.570 -0.018 0.000 2.179 388 I HA -0.263 3.908 4.170 0.002 0.000 0.242 388 I C 2.388 178.559 176.117 0.089 0.000 1.088 388 I CA 1.143 62.458 61.300 0.025 0.000 1.357 388 I CB -0.467 37.624 38.000 0.152 0.000 1.051 388 I HN 0.185 nan 8.210 nan 0.000 0.409 389 A N 0.646 123.499 122.820 0.055 0.000 1.940 389 A HA -0.256 4.065 4.320 0.002 0.000 0.219 389 A C 2.450 179.852 177.584 -0.304 0.000 1.176 389 A CA 1.764 53.710 52.037 -0.152 0.000 0.631 389 A CB -0.696 18.059 19.000 -0.408 0.000 0.814 389 A HN 0.351 nan 8.150 nan 0.000 0.446 390 R N -0.624 119.437 120.500 -0.732 0.000 2.091 390 R HA -0.128 4.213 4.340 0.002 0.000 0.238 390 R C 2.491 178.525 176.300 -0.444 0.000 1.136 390 R CA 1.764 57.204 56.100 -1.100 0.000 0.959 390 R CB -0.323 29.361 30.300 -1.027 0.000 0.856 390 R HN 0.508 nan 8.270 nan 0.000 0.437 391 S N -0.508 115.001 115.700 -0.318 0.000 2.387 391 S HA -0.083 4.389 4.470 0.002 0.000 0.226 391 S C 1.637 176.069 174.600 -0.281 0.000 1.026 391 S CA 0.859 58.877 58.200 -0.305 0.000 0.972 391 S CB -0.231 62.749 63.200 -0.367 0.000 0.814 391 S HN 0.341 nan 8.310 nan 0.000 0.477 392 F N 1.941 121.822 119.950 -0.116 0.000 2.171 392 F HA 0.076 4.604 4.527 0.002 0.000 0.300 392 F C 2.569 178.389 175.800 0.034 0.000 1.090 392 F CA 1.014 59.004 58.000 -0.017 0.000 1.293 392 F CB -1.067 38.045 39.000 0.186 0.000 1.013 392 F HN 0.340 nan 8.300 nan 0.000 0.486 393 G N -0.363 108.524 108.800 0.146 0.000 2.422 393 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 393 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 393 G C 1.880 176.835 174.900 0.091 0.000 1.146 393 G CA 0.506 45.685 45.100 0.131 0.000 0.769 393 G HN 0.153 nan 8.290 nan 0.000 0.547 394 K N 0.129 120.526 120.400 -0.004 0.000 2.097 394 K HA 0.079 4.400 4.320 0.002 0.000 0.205 394 K C 2.538 179.144 176.600 0.009 0.000 1.050 394 K CA 0.467 56.743 56.287 -0.018 0.000 0.938 394 K CB -0.425 32.020 32.500 -0.091 0.000 0.718 394 K HN 0.335 nan 8.250 nan 0.000 0.442 395 L N 0.487 121.698 121.223 -0.020 0.000 2.012 395 L HA -0.193 4.148 4.340 0.002 0.000 0.210 395 L C 2.642 179.669 176.870 0.262 0.000 1.073 395 L CA 1.341 56.184 54.840 0.006 0.000 0.748 395 L CB -0.484 41.404 42.059 -0.284 0.000 0.891 395 L HN 0.190 nan 8.230 nan 0.000 0.431 396 M N -0.305 119.510 119.600 0.359 0.000 2.149 396 M HA -0.195 4.286 4.480 0.002 0.000 0.261 396 M C 2.531 178.955 176.300 0.206 0.000 1.064 396 M CA 2.068 57.573 55.300 0.342 0.000 1.102 396 M CB -0.561 32.215 32.600 0.294 0.000 1.369 396 M HN 0.401 nan 8.290 nan 0.000 0.408 397 S N -0.115 115.675 115.700 0.151 0.000 2.469 397 S HA -0.085 4.386 4.470 0.002 0.000 0.238 397 S C 1.560 176.218 174.600 0.098 0.000 0.998 397 S CA 0.866 59.129 58.200 0.105 0.000 0.957 397 S CB -0.196 63.051 63.200 0.077 0.000 0.764 397 S HN 0.331 nan 8.310 nan 0.000 0.514 398 K N 0.534 121.004 120.400 0.118 0.000 2.399 398 K HA 0.335 4.656 4.320 0.002 0.000 0.204 398 K C 1.182 177.866 176.600 0.140 0.000 1.023 398 K CA 0.498 56.849 56.287 0.108 0.000 1.127 398 K CB 0.253 32.806 32.500 0.088 0.000 0.856 398 K HN 0.557 nan 8.250 nan 0.000 0.514 399 G N 1.105 110.004 108.800 0.165 0.000 2.176 399 G HA2 -0.241 3.720 3.960 0.002 0.000 0.232 399 G HA3 -0.241 3.720 3.960 0.002 0.000 0.232 399 G C -0.196 174.825 174.900 0.201 0.000 0.986 399 G CA -0.061 45.130 45.100 0.150 0.000 0.643 399 G HN 0.378 nan 8.290 nan 0.000 0.522 400 W N 2.813 124.159 121.300 0.077 0.000 2.190 400 W HA 0.706 5.367 4.660 0.002 0.000 0.330 400 W C 0.286 176.868 176.519 0.106 0.000 1.299 400 W CA -0.259 57.146 57.345 0.100 0.000 1.215 400 W CB 0.551 30.087 29.460 0.127 0.000 1.147 400 W HN 0.116 nan 8.180 nan 0.000 0.563 401 R N 6.014 126.035 120.500 -0.797 0.000 2.725 401 R HA 0.407 4.748 4.340 0.002 0.000 0.277 401 R C -2.539 172.830 176.300 -1.551 0.000 0.987 401 R CA -2.099 53.395 56.100 -1.009 0.000 0.901 401 R CB 1.385 31.426 30.300 -0.433 0.000 1.207 401 R HN 0.348 nan 8.270 nan 0.000 0.463 402 P HA 0.209 nan 4.420 nan 0.000 0.276 402 P C 0.247 177.333 177.300 -0.357 0.000 1.244 402 P CA -0.424 62.227 63.100 -0.748 0.000 0.801 402 P CB 1.366 32.865 31.700 -0.335 0.000 1.006 403 R N 1.606 121.993 120.500 -0.188 0.000 2.070 403 R HA -0.083 4.258 4.340 0.002 0.000 0.233 403 R C 0.873 177.112 176.300 -0.102 0.000 1.137 403 R CA 1.274 57.301 56.100 -0.122 0.000 0.945 403 R CB 0.080 30.333 30.300 -0.078 0.000 0.845 403 R HN 0.485 nan 8.270 nan 0.000 0.430 404 R N -0.435 120.012 120.500 -0.089 0.000 2.705 404 R HA 0.258 4.599 4.340 0.002 0.000 0.246 404 R C -0.483 175.793 176.300 -0.040 0.000 1.142 404 R CA -0.622 55.445 56.100 -0.054 0.000 1.114 404 R CB 1.116 31.388 30.300 -0.046 0.000 1.256 404 R HN -0.022 nan 8.270 nan 0.000 0.536 405 T N 1.626 116.204 114.554 0.039 0.000 2.817 405 T HA 0.350 4.701 4.350 0.002 0.000 0.293 405 T C 0.247 174.950 174.700 0.006 0.000 0.964 405 T CA -0.315 61.823 62.100 0.064 0.000 1.085 405 T CB 0.347 69.357 68.868 0.237 0.000 0.921 405 T HN 0.235 nan 8.240 nan 0.000 0.502 406 I N 4.058 124.554 120.570 -0.124 0.000 2.365 406 I HA 0.391 4.562 4.170 0.002 0.000 0.291 406 I C -0.011 175.913 176.117 -0.322 0.000 1.004 406 I CA -0.555 60.548 61.300 -0.328 0.000 1.311 406 I CB 1.028 38.652 38.000 -0.627 0.000 1.401 406 I HN 0.427 nan 8.210 nan 0.000 0.491 407 I N 6.302 126.644 120.570 -0.379 0.000 2.339 407 I HA 0.318 4.489 4.170 0.002 0.000 0.290 407 I C -0.694 175.099 176.117 -0.540 0.000 0.994 407 I CA -0.363 60.746 61.300 -0.319 0.000 1.191 407 I CB 0.863 38.745 38.000 -0.198 0.000 1.343 407 I HN 0.340 nan 8.210 nan 0.000 0.458 408 F N 4.853 124.531 119.950 -0.454 0.000 2.404 408 F HA 0.694 5.222 4.527 0.002 0.000 0.339 408 F C 0.484 175.982 175.800 -0.505 0.000 1.105 408 F CA -0.470 57.164 58.000 -0.609 0.000 1.087 408 F CB 1.666 39.979 39.000 -1.144 0.000 1.143 408 F HN 0.429 nan 8.300 nan 0.000 0.491 409 A N 1.828 124.445 122.820 -0.339 0.000 2.408 409 A HA 0.581 4.903 4.320 0.002 0.000 0.295 409 A C -0.957 176.260 177.584 -0.612 0.000 1.040 409 A CA -0.652 50.989 52.037 -0.659 0.000 0.707 409 A CB 1.524 19.508 19.000 -1.693 0.000 1.235 409 A HN 0.559 nan 8.150 nan 0.000 0.418 410 S N 2.548 118.045 115.700 -0.339 0.000 2.461 410 S HA 0.557 5.028 4.470 0.002 0.000 0.322 410 S C -0.797 173.715 174.600 -0.147 0.000 1.063 410 S CA -0.369 57.676 58.200 -0.259 0.000 1.120 410 S CB -0.131 62.923 63.200 -0.244 0.000 0.968 410 S HN 0.528 nan 8.310 nan 0.000 0.467 411 W N 2.822 124.199 121.300 0.129 0.000 2.303 411 W HA 0.445 5.107 4.660 0.002 0.000 0.334 411 W C 0.594 177.216 176.519 0.171 0.000 1.197 411 W CA -0.840 56.596 57.345 0.152 0.000 1.262 411 W CB 0.588 30.163 29.460 0.192 0.000 1.153 411 W HN 0.491 nan 8.180 nan 0.000 0.596 412 D N 0.026 120.697 120.400 0.453 0.000 2.326 412 D HA 0.400 5.041 4.640 0.002 0.000 0.248 412 D C 0.357 176.803 176.300 0.243 0.000 1.001 412 D CA 0.139 54.328 54.000 0.314 0.000 0.961 412 D CB 1.688 42.660 40.800 0.286 0.000 1.183 412 D HN 0.565 nan 8.370 nan 0.000 0.502 413 A N 1.677 124.613 122.820 0.193 0.000 2.799 413 A HA -0.234 4.087 4.320 0.002 0.000 0.287 413 A C 1.510 179.175 177.584 0.136 0.000 1.484 413 A CA 1.408 53.552 52.037 0.179 0.000 0.813 413 A CB -1.851 17.204 19.000 0.092 0.000 1.009 413 A HN 0.650 nan 8.150 nan 0.000 0.545 414 E N 0.034 120.255 120.200 0.035 0.000 2.153 414 E HA -0.208 4.143 4.350 0.002 0.000 0.194 414 E C 1.429 177.936 176.600 -0.156 0.000 0.988 414 E CA 1.516 57.821 56.400 -0.159 0.000 0.811 414 E CB -0.063 29.294 29.700 -0.571 0.000 0.746 414 E HN 0.770 nan 8.360 nan 0.000 0.466 415 E N -0.610 119.476 120.200 -0.189 0.000 2.418 415 E HA -0.099 4.252 4.350 0.002 0.000 0.197 415 E C 0.987 177.466 176.600 -0.201 0.000 1.026 415 E CA 0.359 56.589 56.400 -0.284 0.000 0.862 415 E CB -0.195 28.915 29.700 -0.984 0.000 0.799 415 E HN 0.322 nan 8.360 nan 0.000 0.518 416 F N -0.185 119.776 119.950 0.018 0.000 2.641 416 F HA 0.296 4.824 4.527 0.001 0.000 0.302 416 F C 1.209 177.107 175.800 0.163 0.000 1.098 416 F CA 0.255 58.391 58.000 0.225 0.000 1.318 416 F CB 1.039 40.152 39.000 0.188 0.000 1.035 416 F HN 0.001 nan 8.300 nan 0.000 0.551 417 G N 0.267 109.160 108.800 0.155 0.000 2.188 417 G HA2 -0.141 3.820 3.960 0.002 0.000 0.112 417 G HA3 -0.141 3.820 3.960 0.002 0.000 0.112 417 G C 0.340 175.192 174.900 -0.079 0.000 1.048 417 G CA -0.377 44.728 45.100 0.010 0.000 0.720 417 G HN 0.301 nan 8.290 nan 0.000 0.487 418 L N -1.716 119.458 121.223 -0.082 0.000 3.717 418 L HA -0.249 4.092 4.340 0.002 0.000 0.411 418 L C 1.989 178.758 176.870 -0.168 0.000 1.233 418 L CA 0.742 55.487 54.840 -0.159 0.000 0.917 418 L CB -2.016 39.911 42.059 -0.220 0.000 1.902 418 L HN 0.407 nan 8.230 nan 0.000 0.894 419 L N -0.291 120.881 121.223 -0.085 0.000 2.044 419 L HA -0.022 4.319 4.340 0.002 0.000 0.205 419 L C 2.561 179.350 176.870 -0.136 0.000 1.075 419 L CA 1.853 56.629 54.840 -0.107 0.000 0.747 419 L CB -0.524 41.522 42.059 -0.021 0.000 0.903 419 L HN 0.557 nan 8.230 nan 0.000 0.435 420 G N 0.163 108.944 108.800 -0.031 0.000 2.402 420 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 420 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 420 G C 1.832 176.651 174.900 -0.136 0.000 1.162 420 G CA 1.024 46.165 45.100 0.068 0.000 0.777 420 G HN 0.488 nan 8.290 nan 0.000 0.539 421 S N 0.089 115.494 115.700 -0.492 0.000 2.387 421 S HA -0.087 4.384 4.470 0.002 0.000 0.226 421 S C 2.240 176.515 174.600 -0.542 0.000 1.026 421 S CA 1.944 59.438 58.200 -1.176 0.000 0.972 421 S CB -0.682 61.654 63.200 -1.440 0.000 0.814 421 S HN 0.248 nan 8.310 nan 0.000 0.477 422 T N 2.189 116.490 114.554 -0.421 0.000 2.812 422 T HA 0.028 4.380 4.350 0.002 0.000 0.264 422 T C 1.740 176.207 174.700 -0.388 0.000 1.042 422 T CA 1.285 63.145 62.100 -0.401 0.000 1.140 422 T CB -0.303 68.341 68.868 -0.374 0.000 0.870 422 T HN 0.369 nan 8.240 nan 0.000 0.445 423 E N 0.176 120.113 120.200 -0.440 0.000 2.150 423 E HA -0.096 4.255 4.350 0.002 0.000 0.193 423 E C 1.734 178.011 176.600 -0.539 0.000 0.985 423 E CA 0.699 56.714 56.400 -0.642 0.000 0.814 423 E CB -0.313 28.710 29.700 -1.128 0.000 0.752 423 E HN 0.664 nan 8.360 nan 0.000 0.466 424 W N 1.516 122.562 121.300 -0.424 0.000 2.436 424 W HA -0.039 4.622 4.660 0.002 0.000 0.284 424 W C 2.337 178.868 176.519 0.020 0.000 1.225 424 W CA 1.919 59.284 57.345 0.033 0.000 1.271 424 W CB -0.117 29.546 29.460 0.339 0.000 1.114 424 W HN 0.055 nan 8.180 nan 0.000 0.559 425 A N 0.153 122.988 122.820 0.026 0.000 1.898 425 A HA -0.211 4.110 4.320 0.002 0.000 0.216 425 A C 1.800 179.233 177.584 -0.252 0.000 1.181 425 A CA 1.855 53.777 52.037 -0.192 0.000 0.620 425 A CB -0.777 17.867 19.000 -0.592 0.000 0.819 425 A HN 0.437 nan 8.150 nan 0.000 0.442 426 E N -0.706 119.331 120.200 -0.271 0.000 2.110 426 E HA -0.218 4.133 4.350 0.002 0.000 0.193 426 E C 2.028 178.529 176.600 -0.166 0.000 0.988 426 E CA 1.230 57.485 56.400 -0.243 0.000 0.804 426 E CB -0.103 29.424 29.700 -0.288 0.000 0.745 426 E HN 0.827 nan 8.360 nan 0.000 0.458 427 E N 0.864 120.965 120.200 -0.164 0.000 2.072 427 E HA -0.158 4.193 4.350 0.002 0.000 0.191 427 E C 0.912 177.412 176.600 -0.166 0.000 0.985 427 E CA 1.221 57.564 56.400 -0.095 0.000 0.801 427 E CB 0.120 29.819 29.700 -0.002 0.000 0.750 427 E HN 0.135 nan 8.360 nan 0.000 0.452 428 N N -0.557 117.946 118.700 -0.327 0.000 2.214 428 N HA 0.012 4.753 4.740 0.002 0.000 0.214 428 N C 1.049 176.452 175.510 -0.177 0.000 1.132 428 N CA 0.006 52.850 53.050 -0.343 0.000 0.856 428 N CB 1.163 39.174 38.487 -0.794 0.000 1.020 428 N HN -0.025 nan 8.380 nan 0.000 0.509 429 V N 1.172 121.008 119.914 -0.131 0.000 2.313 429 V HA -0.357 3.764 4.120 0.002 0.000 0.253 429 V C 1.815 177.905 176.094 -0.006 0.000 1.070 429 V CA 1.897 64.159 62.300 -0.064 0.000 1.057 429 V CB -0.135 31.643 31.823 -0.075 0.000 0.653 429 V HN 0.275 nan 8.190 nan 0.000 0.450 430 K N 0.442 120.840 120.400 -0.004 0.000 2.097 430 K HA -0.057 4.264 4.320 0.002 0.000 0.205 430 K C 2.050 178.679 176.600 0.049 0.000 1.050 430 K CA 2.095 58.396 56.287 0.023 0.000 0.938 430 K CB -0.742 31.772 32.500 0.023 0.000 0.718 430 K HN 0.826 nan 8.250 nan 0.000 0.442 431 I N -2.002 118.609 120.570 0.067 0.000 2.406 431 I HA -0.114 4.057 4.170 0.002 0.000 0.249 431 I C 2.147 178.391 176.117 0.212 0.000 1.122 431 I CA 0.849 62.235 61.300 0.143 0.000 1.431 431 I CB -0.519 37.608 38.000 0.213 0.000 1.087 431 I HN -0.126 nan 8.210 nan 0.000 0.424 432 L N 1.509 122.851 121.223 0.199 0.000 2.046 432 L HA -0.190 4.151 4.340 0.002 0.000 0.208 432 L C 3.061 180.064 176.870 0.220 0.000 1.077 432 L CA 1.881 56.895 54.840 0.291 0.000 0.747 432 L CB -0.799 41.414 42.059 0.257 0.000 0.896 432 L HN 0.493 nan 8.230 nan 0.000 0.432 433 Q N -0.517 119.364 119.800 0.134 0.000 2.297 433 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 433 Q C 1.232 177.282 176.000 0.083 0.000 0.962 433 Q CA 1.017 56.885 55.803 0.107 0.000 0.879 433 Q CB -0.067 28.709 28.738 0.064 0.000 0.947 433 Q HN 0.449 nan 8.270 nan 0.000 0.462 434 E N 0.697 120.936 120.200 0.064 0.000 2.472 434 E HA 0.098 4.449 4.350 0.002 0.000 0.196 434 E C 0.965 177.560 176.600 -0.008 0.000 1.033 434 E CA 0.215 56.631 56.400 0.026 0.000 0.886 434 E CB 0.573 30.280 29.700 0.013 0.000 0.944 434 E HN 0.465 nan 8.360 nan 0.000 0.492 435 R N -0.526 119.965 120.500 -0.015 0.000 2.556 435 R HA 0.226 4.567 4.340 0.002 0.000 0.276 435 R C 0.254 176.479 176.300 -0.125 0.000 0.931 435 R CA -0.019 55.972 56.100 -0.181 0.000 1.061 435 R CB 0.908 30.884 30.300 -0.541 0.000 1.432 435 R HN -0.167 nan 8.270 nan 0.000 0.547 436 S N 1.635 117.402 115.700 0.113 0.000 2.489 436 S HA 0.195 4.666 4.470 0.002 0.000 0.277 436 S C 1.210 175.942 174.600 0.219 0.000 1.230 436 S CA -0.429 57.919 58.200 0.246 0.000 1.053 436 S CB 1.096 64.527 63.200 0.384 0.000 0.955 436 S HN 0.042 nan 8.310 nan 0.000 0.488 437 I N 1.617 122.307 120.570 0.199 0.000 2.277 437 I HA 0.175 4.346 4.170 0.002 0.000 0.243 437 I C 1.207 177.546 176.117 0.371 0.000 1.094 437 I CA 0.872 62.303 61.300 0.217 0.000 1.393 437 I CB -1.317 36.731 38.000 0.080 0.000 1.078 437 I HN 0.678 nan 8.210 nan 0.000 0.417 438 A N -1.186 121.823 122.820 0.316 0.000 2.601 438 A HA 0.568 4.889 4.320 0.002 0.000 0.291 438 A C -1.936 175.824 177.584 0.294 0.000 1.075 438 A CA -0.429 51.811 52.037 0.339 0.000 0.671 438 A CB 1.047 20.243 19.000 0.326 0.000 1.277 438 A HN 0.131 nan 8.150 nan 0.000 0.417 439 Y N 1.609 122.010 120.300 0.169 0.000 2.338 439 Y HA 0.669 5.221 4.550 0.002 0.000 0.333 439 Y C -1.191 174.750 175.900 0.068 0.000 0.968 439 Y CA -0.973 57.188 58.100 0.102 0.000 1.123 439 Y CB 1.149 39.692 38.460 0.138 0.000 1.165 439 Y HN 0.534 nan 8.280 nan 0.000 0.452 440 I N 5.725 126.062 120.570 -0.388 0.000 2.378 440 I HA 0.235 4.406 4.170 0.002 0.000 0.291 440 I C -0.250 175.634 176.117 -0.388 0.000 0.992 440 I CA -0.760 60.398 61.300 -0.237 0.000 1.154 440 I CB 1.102 39.014 38.000 -0.148 0.000 1.315 440 I HN 0.708 nan 8.210 nan 0.000 0.448 441 N N 2.919 121.594 118.700 -0.042 0.000 2.445 441 N HA 0.267 5.008 4.740 0.002 0.000 0.264 441 N C -0.099 175.455 175.510 0.073 0.000 1.227 441 N CA 0.178 53.315 53.050 0.146 0.000 0.963 441 N CB 1.069 39.813 38.487 0.430 0.000 1.188 441 N HN 0.509 nan 8.380 nan 0.000 0.491 442 S N 0.487 116.267 115.700 0.134 0.000 2.569 442 S HA 0.157 4.628 4.470 0.002 0.000 0.215 442 S C -0.773 173.907 174.600 0.134 0.000 1.096 442 S CA -0.654 57.604 58.200 0.096 0.000 1.183 442 S CB -0.479 62.748 63.200 0.046 0.000 1.324 442 S HN 0.605 nan 8.310 nan 0.000 0.421 443 D N 1.176 121.691 120.400 0.191 0.000 2.376 443 D HA 0.333 4.974 4.640 0.002 0.000 0.281 443 D C 0.153 176.525 176.300 0.121 0.000 1.215 443 D CA -0.157 53.956 54.000 0.188 0.000 1.062 443 D CB 0.869 41.865 40.800 0.327 0.000 1.124 443 D HN 0.350 nan 8.370 nan 0.000 0.550 444 S N -0.731 115.048 115.700 0.133 0.000 2.573 444 S HA 0.009 4.480 4.470 0.002 0.000 0.297 444 S C 1.222 175.856 174.600 0.057 0.000 1.280 444 S CA 0.265 58.519 58.200 0.089 0.000 1.061 444 S CB 0.507 63.773 63.200 0.110 0.000 0.812 444 S HN 0.471 nan 8.310 nan 0.000 0.500 445 S N 1.204 116.921 115.700 0.027 0.000 2.503 445 S HA 0.223 4.694 4.470 0.002 0.000 0.215 445 S C 0.296 174.899 174.600 0.006 0.000 1.003 445 S CA -0.235 57.978 58.200 0.021 0.000 0.910 445 S CB -0.154 63.060 63.200 0.023 0.000 0.790 445 S HN 0.611 nan 8.310 nan 0.000 0.514 446 I N 2.265 122.805 120.570 -0.050 0.000 2.796 446 I HA 0.298 4.469 4.170 0.002 0.000 0.277 446 I C 0.417 176.427 176.117 -0.179 0.000 1.331 446 I CA -0.513 60.740 61.300 -0.079 0.000 0.983 446 I CB 0.968 38.875 38.000 -0.155 0.000 1.410 446 I HN 0.288 nan 8.210 nan 0.000 0.561 447 E N 3.583 123.741 120.200 -0.071 0.000 2.479 447 E HA 0.504 4.855 4.350 0.002 0.000 0.193 447 E C 0.639 177.328 176.600 0.149 0.000 1.049 447 E CA 0.119 56.465 56.400 -0.090 0.000 0.870 447 E CB 0.563 30.293 29.700 0.050 0.000 0.944 447 E HN 0.540 nan 8.360 nan 0.000 0.492 448 G N 1.302 110.221 108.800 0.198 0.000 2.488 448 G HA2 0.185 4.146 3.960 0.002 0.000 0.301 448 G HA3 0.185 4.146 3.960 0.002 0.000 0.301 448 G C -1.252 173.741 174.900 0.155 0.000 1.339 448 G CA -0.397 44.803 45.100 0.166 0.000 0.803 448 G HN 0.119 nan 8.290 nan 0.000 0.482 449 N N -1.387 117.355 118.700 0.070 0.000 2.365 449 N HA 0.155 4.896 4.740 0.002 0.000 0.257 449 N C 0.187 175.849 175.510 0.253 0.000 1.287 449 N CA -0.472 52.654 53.050 0.127 0.000 0.882 449 N CB 0.237 38.674 38.487 -0.083 0.000 1.250 449 N HN 0.460 nan 8.380 nan 0.000 0.507 450 Y N 0.498 120.872 120.300 0.123 0.000 2.239 450 Y HA 0.372 4.923 4.550 0.002 0.000 0.293 450 Y C 0.548 176.463 175.900 0.026 0.000 1.126 450 Y CA 1.029 59.163 58.100 0.057 0.000 1.128 450 Y CB 0.295 38.750 38.460 -0.008 0.000 1.066 450 Y HN 0.125 nan 8.280 nan 0.000 0.516 451 T N -1.227 113.145 114.554 -0.302 0.000 2.661 451 T HA 0.352 4.703 4.350 0.002 0.000 0.305 451 T C -2.121 171.823 174.700 -1.260 0.000 1.441 451 T CA -0.611 61.018 62.100 -0.785 0.000 0.999 451 T CB 0.206 68.739 68.868 -0.559 0.000 1.650 451 T HN 0.049 nan 8.240 nan 0.000 0.489 452 L N 2.467 122.987 121.223 -1.171 0.000 2.397 452 L HA 0.664 5.005 4.340 0.002 0.000 0.271 452 L C 0.253 176.692 176.870 -0.719 0.000 1.148 452 L CA 0.063 54.239 54.840 -1.106 0.000 0.825 452 L CB 0.607 41.898 42.059 -1.279 0.000 1.117 452 L HN 0.592 nan 8.230 nan 0.000 0.456 453 R N 3.683 123.882 120.500 -0.502 0.000 2.534 453 R HA 0.720 5.061 4.340 0.002 0.000 0.301 453 R C -1.990 174.148 176.300 -0.269 0.000 0.961 453 R CA -0.663 55.284 56.100 -0.256 0.000 0.871 453 R CB 1.658 31.867 30.300 -0.152 0.000 1.170 453 R HN 0.534 nan 8.270 nan 0.000 0.446 454 V N 3.868 123.696 119.914 -0.144 0.000 2.588 454 V HA 0.354 4.475 4.120 0.002 0.000 0.304 454 V C -1.149 174.892 176.094 -0.088 0.000 1.042 454 V CA -0.850 61.369 62.300 -0.136 0.000 0.877 454 V CB 2.097 33.860 31.823 -0.100 0.000 0.996 454 V HN 0.780 nan 8.190 nan 0.000 0.425 455 D N 3.569 123.872 120.400 -0.160 0.000 2.502 455 D HA 0.750 5.391 4.640 0.002 0.000 0.249 455 D C -0.490 175.628 176.300 -0.302 0.000 1.092 455 D CA -0.072 53.796 54.000 -0.221 0.000 0.839 455 D CB 1.860 42.483 40.800 -0.295 0.000 1.264 455 D HN 0.892 nan 8.370 nan 0.000 0.511 456 C N -0.583 118.546 119.300 -0.284 0.000 3.306 456 C HA 0.722 5.183 4.460 0.002 0.000 0.335 456 C C 0.233 174.967 174.990 -0.428 0.000 1.382 456 C CA -0.947 57.851 59.018 -0.367 0.000 1.254 456 C CB 1.201 28.824 27.740 -0.195 0.000 1.555 456 C HN 0.564 nan 8.230 nan 0.000 0.463 457 T N 1.381 115.596 114.554 -0.564 0.000 2.932 457 T HA 0.325 4.676 4.350 0.002 0.000 0.312 457 T C -1.302 172.976 174.700 -0.704 0.000 1.071 457 T CA -0.007 61.760 62.100 -0.554 0.000 1.128 457 T CB 0.460 69.150 68.868 -0.298 0.000 0.984 457 T HN 0.687 nan 8.240 nan 0.000 0.549 458 P HA -0.004 nan 4.420 nan 0.000 0.221 458 P C 1.615 178.351 177.300 -0.940 0.000 1.145 458 P CA 0.843 62.963 63.100 -1.634 0.000 0.795 458 P CB -0.061 30.911 31.700 -1.213 0.000 0.775 459 L N -1.673 119.210 121.223 -0.567 0.000 2.129 459 L HA -0.182 4.159 4.340 0.002 0.000 0.212 459 L C 2.031 178.803 176.870 -0.162 0.000 1.087 459 L CA 1.362 56.016 54.840 -0.310 0.000 0.757 459 L CB -0.714 40.960 42.059 -0.642 0.000 0.896 459 L HN 0.043 nan 8.230 nan 0.000 0.434 460 L N -2.486 118.607 121.223 -0.216 0.000 2.607 460 L HA -0.019 4.322 4.340 0.002 0.000 0.228 460 L C 2.137 179.035 176.870 0.046 0.000 1.123 460 L CA -0.327 54.515 54.840 0.004 0.000 0.890 460 L CB -0.153 41.901 42.059 -0.008 0.000 1.103 460 L HN 0.123 nan 8.230 nan 0.000 0.468 461 Y N 0.512 120.737 120.300 -0.124 0.000 2.128 461 Y HA -0.352 4.199 4.550 0.002 0.000 0.284 461 Y C 2.731 178.450 175.900 -0.301 0.000 1.154 461 Y CA 1.387 59.313 58.100 -0.289 0.000 1.149 461 Y CB -0.884 37.454 38.460 -0.203 0.000 0.976 461 Y HN 0.299 nan 8.280 nan 0.000 0.505 462 Q N -0.314 119.575 119.800 0.148 0.000 2.124 462 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 462 Q C 2.220 178.321 176.000 0.168 0.000 0.977 462 Q CA 1.350 57.275 55.803 0.203 0.000 0.850 462 Q CB -0.327 28.528 28.738 0.195 0.000 0.901 462 Q HN 0.418 nan 8.270 nan 0.000 0.429 463 L N -0.112 121.197 121.223 0.143 0.000 2.056 463 L HA -0.116 4.225 4.340 0.002 0.000 0.207 463 L C 2.098 179.043 176.870 0.126 0.000 1.078 463 L CA 1.331 56.255 54.840 0.140 0.000 0.749 463 L CB -0.526 41.624 42.059 0.152 0.000 0.901 463 L HN 0.095 nan 8.230 nan 0.000 0.433 464 V N -0.875 119.085 119.914 0.076 0.000 2.295 464 V HA -0.352 3.769 4.120 0.002 0.000 0.246 464 V C 2.278 178.527 176.094 0.257 0.000 1.049 464 V CA 2.233 64.588 62.300 0.091 0.000 1.024 464 V CB -0.862 30.968 31.823 0.013 0.000 0.648 464 V HN 0.490 nan 8.190 nan 0.000 0.447 465 Y N 0.242 120.710 120.300 0.280 0.000 2.242 465 Y HA -0.250 4.301 4.550 0.002 0.000 0.291 465 Y C 2.651 178.600 175.900 0.082 0.000 1.137 465 Y CA 1.632 59.894 58.100 0.270 0.000 1.181 465 Y CB -0.148 38.415 38.460 0.172 0.000 0.989 465 Y HN 0.190 nan 8.280 nan 0.000 0.527 466 K N 1.020 121.554 120.400 0.224 0.000 2.026 466 K HA -0.185 4.136 4.320 0.002 0.000 0.208 466 K C 1.805 178.472 176.600 0.112 0.000 1.048 466 K CA 1.463 57.817 56.287 0.112 0.000 0.929 466 K CB -0.326 32.241 32.500 0.112 0.000 0.713 466 K HN 0.308 nan 8.250 nan 0.000 0.439 467 L N 0.931 122.240 121.223 0.142 0.000 2.156 467 L HA -0.104 4.237 4.340 0.002 0.000 0.208 467 L C 2.531 179.481 176.870 0.132 0.000 1.095 467 L CA 1.566 56.478 54.840 0.120 0.000 0.770 467 L CB -0.702 41.421 42.059 0.108 0.000 0.914 467 L HN 0.453 nan 8.230 nan 0.000 0.439 468 T N -3.265 111.414 114.554 0.208 0.000 2.962 468 T HA -0.152 4.200 4.350 0.002 0.000 0.270 468 T C 1.686 176.539 174.700 0.255 0.000 1.088 468 T CA 0.706 62.956 62.100 0.249 0.000 1.127 468 T CB -0.199 68.927 68.868 0.431 0.000 0.883 468 T HN 0.255 nan 8.240 nan 0.000 0.493 469 K N 1.003 121.512 120.400 0.182 0.000 2.439 469 K HA 0.043 4.364 4.320 0.002 0.000 0.197 469 K C 1.535 178.192 176.600 0.095 0.000 1.041 469 K CA 0.893 57.241 56.287 0.101 0.000 0.970 469 K CB 0.072 32.529 32.500 -0.072 0.000 0.773 469 K HN 0.530 nan 8.250 nan 0.000 0.479 470 E N 0.133 120.391 120.200 0.097 0.000 2.548 470 E HA 0.187 4.538 4.350 0.002 0.000 0.206 470 E C -0.513 176.136 176.600 0.081 0.000 1.005 470 E CA -0.123 56.333 56.400 0.093 0.000 0.951 470 E CB 0.658 30.414 29.700 0.093 0.000 1.035 470 E HN 0.129 nan 8.360 nan 0.000 0.470 471 I N 1.845 122.461 120.570 0.077 0.000 2.433 471 I HA 0.299 4.471 4.170 0.002 0.000 0.292 471 I C -2.464 173.685 176.117 0.054 0.000 1.001 471 I CA -2.779 58.545 61.300 0.039 0.000 1.119 471 I CB 1.836 39.849 38.000 0.021 0.000 1.289 471 I HN -0.260 nan 8.210 nan 0.000 0.438 472 P HA 0.020 nan 4.420 nan 0.000 0.268 472 P C -0.388 176.939 177.300 0.045 0.000 1.205 472 P CA -0.100 63.030 63.100 0.050 0.000 0.771 472 P CB 0.723 32.441 31.700 0.030 0.000 0.858 473 S N 3.828 119.570 115.700 0.070 0.000 2.562 473 S HA 0.181 4.652 4.470 0.002 0.000 0.281 473 S C -1.405 173.215 174.600 0.033 0.000 1.333 473 S CA -1.032 57.198 58.200 0.050 0.000 1.052 473 S CB -0.221 63.013 63.200 0.057 0.000 0.884 473 S HN 0.342 nan 8.310 nan 0.000 0.506 474 P HA 0.281 nan 4.420 nan 0.000 0.262 474 P C -0.742 176.539 177.300 -0.031 0.000 1.304 474 P CA -0.154 62.913 63.100 -0.056 0.000 0.859 474 P CB 0.036 31.629 31.700 -0.178 0.000 1.310 475 D N 0.907 121.323 120.400 0.027 0.000 2.302 475 D HA 0.145 4.786 4.640 0.002 0.000 0.248 475 D C 0.181 176.603 176.300 0.202 0.000 1.094 475 D CA 0.098 54.142 54.000 0.074 0.000 0.897 475 D CB 0.429 41.211 40.800 -0.029 0.000 1.200 475 D HN -0.074 nan 8.370 nan 0.000 0.429 476 D N 0.345 120.838 120.400 0.155 0.000 2.455 476 D HA 0.318 4.959 4.640 0.002 0.000 0.241 476 D C 1.559 177.969 176.300 0.182 0.000 1.138 476 D CA 0.707 54.785 54.000 0.129 0.000 0.877 476 D CB 0.933 41.783 40.800 0.083 0.000 1.187 476 D HN 0.611 nan 8.370 nan 0.000 0.451 477 G N 1.638 110.478 108.800 0.066 0.000 2.205 477 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 477 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 477 G C 0.547 175.274 174.900 -0.288 0.000 0.980 477 G CA -0.160 44.877 45.100 -0.105 0.000 0.632 477 G HN 0.454 nan 8.290 nan 0.000 0.533 478 F N 1.021 120.975 119.950 0.006 0.000 2.855 478 F HA 0.428 4.956 4.527 0.002 0.000 0.317 478 F C 1.529 177.338 175.800 0.016 0.000 1.169 478 F CA -0.030 57.978 58.000 0.013 0.000 1.299 478 F CB 0.783 39.792 39.000 0.016 0.000 0.962 478 F HN 0.058 nan 8.300 nan 0.000 0.506 479 E N 0.051 120.315 120.200 0.108 0.000 2.265 479 E HA -0.153 4.199 4.350 0.002 0.000 0.196 479 E C 1.812 178.455 176.600 0.073 0.000 0.996 479 E CA 1.395 57.843 56.400 0.079 0.000 0.832 479 E CB -0.172 29.553 29.700 0.040 0.000 0.756 479 E HN 0.271 nan 8.360 nan 0.000 0.491 480 S N -0.788 114.953 115.700 0.068 0.000 2.602 480 S HA 0.265 4.736 4.470 0.002 0.000 0.240 480 S C 0.300 174.954 174.600 0.089 0.000 0.992 480 S CA -0.618 57.620 58.200 0.063 0.000 0.971 480 S CB 0.371 63.593 63.200 0.037 0.000 0.855 480 S HN -0.182 nan 8.310 nan 0.000 0.481 481 K N 2.123 122.604 120.400 0.136 0.000 2.340 481 K HA 0.573 4.894 4.320 0.002 0.000 0.244 481 K C 0.070 176.771 176.600 0.168 0.000 0.973 481 K CA -0.551 55.842 56.287 0.175 0.000 0.828 481 K CB 1.681 34.352 32.500 0.285 0.000 1.226 481 K HN 0.326 nan 8.250 nan 0.000 0.437 482 S N 0.204 116.005 115.700 0.168 0.000 2.632 482 S HA 0.133 4.604 4.470 0.002 0.000 0.267 482 S C 1.224 175.915 174.600 0.153 0.000 1.276 482 S CA -0.591 57.703 58.200 0.158 0.000 0.998 482 S CB 0.587 63.894 63.200 0.179 0.000 0.953 482 S HN 0.529 nan 8.310 nan 0.000 0.547 483 L N 1.147 122.450 121.223 0.134 0.000 2.079 483 L HA -0.045 4.296 4.340 0.002 0.000 0.210 483 L C 2.100 179.093 176.870 0.206 0.000 1.081 483 L CA 1.904 56.808 54.840 0.107 0.000 0.752 483 L CB -1.443 40.664 42.059 0.080 0.000 0.896 483 L HN 0.899 nan 8.230 nan 0.000 0.433 484 Y N 0.636 121.047 120.300 0.185 0.000 2.128 484 Y HA -0.297 4.254 4.550 0.002 0.000 0.284 484 Y C 2.423 178.401 175.900 0.130 0.000 1.154 484 Y CA 2.367 60.621 58.100 0.257 0.000 1.149 484 Y CB -0.169 38.402 38.460 0.184 0.000 0.976 484 Y HN 0.389 nan 8.280 nan 0.000 0.505 485 E N -0.479 119.854 120.200 0.221 0.000 2.077 485 E HA -0.204 4.147 4.350 0.002 0.000 0.193 485 E C 2.378 178.954 176.600 -0.040 0.000 0.989 485 E CA 1.704 58.167 56.400 0.106 0.000 0.800 485 E CB -0.274 29.557 29.700 0.219 0.000 0.746 485 E HN 0.609 nan 8.360 nan 0.000 0.452 486 S N 0.375 115.971 115.700 -0.174 0.000 2.383 486 S HA -0.180 4.292 4.470 0.002 0.000 0.227 486 S C 1.771 176.143 174.600 -0.382 0.000 1.026 486 S CA 0.668 58.464 58.200 -0.673 0.000 0.981 486 S CB -0.560 61.912 63.200 -1.214 0.000 0.818 486 S HN 0.466 nan 8.310 nan 0.000 0.472 487 W N 2.402 123.449 121.300 -0.420 0.000 2.355 487 W HA 0.062 4.723 4.660 0.002 0.000 0.309 487 W C 1.954 178.255 176.519 -0.364 0.000 1.206 487 W CA 0.723 57.839 57.345 -0.381 0.000 1.284 487 W CB -1.024 28.254 29.460 -0.304 0.000 1.145 487 W HN 0.356 nan 8.180 nan 0.000 0.502 488 L N 1.478 122.411 121.223 -0.484 0.000 2.042 488 L HA -0.180 4.161 4.340 0.002 0.000 0.210 488 L C 2.396 179.083 176.870 -0.306 0.000 1.076 488 L CA 2.817 57.303 54.840 -0.590 0.000 0.749 488 L CB -1.346 40.302 42.059 -0.685 0.000 0.893 488 L HN 0.245 nan 8.230 nan 0.000 0.432 489 E N -0.645 119.445 120.200 -0.183 0.000 2.110 489 E HA -0.239 4.112 4.350 0.002 0.000 0.193 489 E C 1.964 178.530 176.600 -0.057 0.000 0.988 489 E CA 1.343 57.706 56.400 -0.061 0.000 0.804 489 E CB 0.004 29.755 29.700 0.085 0.000 0.745 489 E HN 0.544 nan 8.360 nan 0.000 0.458 490 K N -0.690 119.639 120.400 -0.118 0.000 2.314 490 K HA -0.011 4.310 4.320 0.002 0.000 0.198 490 K C 0.080 176.709 176.600 0.047 0.000 1.045 490 K CA 0.607 56.857 56.287 -0.061 0.000 0.988 490 K CB 0.486 32.736 32.500 -0.416 0.000 0.783 490 K HN -0.050 nan 8.250 nan 0.000 0.484 491 D N 0.602 120.967 120.400 -0.058 0.000 2.978 491 D HA 0.131 4.772 4.640 0.002 0.000 0.268 491 D C -2.830 173.346 176.300 -0.208 0.000 1.252 491 D CA -2.028 51.941 54.000 -0.053 0.000 0.771 491 D CB 0.817 41.654 40.800 0.062 0.000 1.361 491 D HN -0.138 nan 8.370 nan 0.000 0.558 492 P HA 0.088 nan 4.420 nan 0.000 0.272 492 P C 0.098 177.277 177.300 -0.201 0.000 1.223 492 P CA -0.239 62.714 63.100 -0.246 0.000 0.784 492 P CB 1.018 32.614 31.700 -0.172 0.000 0.923 493 S N 2.824 118.389 115.700 -0.225 0.000 2.549 493 S HA 0.178 4.649 4.470 0.002 0.000 0.279 493 S C -1.141 173.395 174.600 -0.106 0.000 1.321 493 S CA -1.389 56.715 58.200 -0.160 0.000 1.054 493 S CB -0.159 62.939 63.200 -0.170 0.000 0.899 493 S HN 0.293 nan 8.310 nan 0.000 0.497 494 P HA -0.128 nan 4.420 nan 0.000 0.218 494 P C 0.782 178.061 177.300 -0.035 0.000 1.148 494 P CA 1.170 64.243 63.100 -0.045 0.000 0.822 494 P CB 0.058 31.742 31.700 -0.026 0.000 0.784 495 E N -0.850 119.328 120.200 -0.036 0.000 2.285 495 E HA -0.028 4.323 4.350 0.002 0.000 0.194 495 E C 0.729 177.309 176.600 -0.033 0.000 0.997 495 E CA 0.613 57.001 56.400 -0.021 0.000 0.845 495 E CB -0.484 29.211 29.700 -0.008 0.000 0.782 495 E HN 0.260 nan 8.360 nan 0.000 0.491 496 N N 0.336 118.998 118.700 -0.062 0.000 2.655 496 N HA 0.082 4.823 4.740 0.002 0.000 0.277 496 N C -0.243 175.203 175.510 -0.108 0.000 1.177 496 N CA -0.125 52.882 53.050 -0.072 0.000 0.882 496 N CB 1.114 39.559 38.487 -0.070 0.000 1.481 496 N HN -0.241 nan 8.380 nan 0.000 0.547 497 K N 1.197 121.542 120.400 -0.090 0.000 2.442 497 K HA 0.051 4.372 4.320 0.002 0.000 0.198 497 K C 0.792 177.313 176.600 -0.132 0.000 1.044 497 K CA 1.016 57.240 56.287 -0.105 0.000 0.948 497 K CB 0.095 32.552 32.500 -0.072 0.000 0.762 497 K HN 0.513 nan 8.250 nan 0.000 0.472 498 N N -0.036 118.588 118.700 -0.125 0.000 2.336 498 N HA 0.094 4.835 4.740 0.002 0.000 0.189 498 N C -0.638 174.751 175.510 -0.202 0.000 1.113 498 N CA -0.032 52.940 53.050 -0.130 0.000 0.858 498 N CB 0.354 38.791 38.487 -0.082 0.000 0.970 498 N HN -0.003 nan 8.380 nan 0.000 0.471 499 L N 0.693 121.745 121.223 -0.286 0.000 2.381 499 L HA 0.533 4.874 4.340 0.002 0.000 0.268 499 L C -2.579 173.950 176.870 -0.569 0.000 0.997 499 L CA -2.232 52.319 54.840 -0.482 0.000 0.818 499 L CB 2.241 44.026 42.059 -0.458 0.000 1.310 499 L HN -0.290 nan 8.230 nan 0.000 0.416 500 P HA 0.101 nan 4.420 nan 0.000 0.272 500 P C -0.950 175.958 177.300 -0.653 0.000 1.230 500 P CA -0.558 61.922 63.100 -1.033 0.000 0.788 500 P CB 0.516 30.881 31.700 -2.226 0.000 0.949 501 R N 2.633 122.840 120.500 -0.488 0.000 2.449 501 R HA 0.237 4.578 4.340 0.002 0.000 0.296 501 R C -0.708 175.563 176.300 -0.049 0.000 1.047 501 R CA 0.228 56.206 56.100 -0.203 0.000 1.018 501 R CB -0.495 29.745 30.300 -0.100 0.000 0.962 501 R HN 0.446 nan 8.270 nan 0.000 0.428 502 I N 4.518 125.018 120.570 -0.117 0.000 2.465 502 I HA 0.248 4.420 4.170 0.002 0.000 0.291 502 I C -0.273 175.783 176.117 -0.102 0.000 1.014 502 I CA -1.064 60.188 61.300 -0.081 0.000 1.093 502 I CB 1.990 39.814 38.000 -0.294 0.000 1.267 502 I HN 0.673 nan 8.210 nan 0.000 0.431 503 N N 5.439 124.107 118.700 -0.054 0.000 2.463 503 N HA 0.321 5.062 4.740 0.002 0.000 0.270 503 N C -0.503 174.944 175.510 -0.105 0.000 1.205 503 N CA -0.668 52.341 53.050 -0.068 0.000 0.974 503 N CB 1.094 39.534 38.487 -0.077 0.000 1.197 503 N HN 0.436 nan 8.380 nan 0.000 0.504 504 K N 0.590 120.914 120.400 -0.126 0.000 2.258 504 K HA 0.226 4.547 4.320 0.002 0.000 0.264 504 K C 0.059 176.422 176.600 -0.394 0.000 1.007 504 K CA -0.263 55.851 56.287 -0.288 0.000 0.941 504 K CB 0.728 33.089 32.500 -0.231 0.000 0.966 504 K HN 0.289 nan 8.250 nan 0.000 0.480 505 L N 2.042 122.877 121.223 -0.647 0.000 2.319 505 L HA 0.096 4.437 4.340 0.002 0.000 0.280 505 L C 0.939 177.591 176.870 -0.362 0.000 1.099 505 L CA 0.131 54.586 54.840 -0.641 0.000 0.828 505 L CB 0.956 42.382 42.059 -1.056 0.000 1.150 505 L HN 0.931 nan 8.230 nan 0.000 0.442 506 G N 2.085 110.813 108.800 -0.120 0.000 2.727 506 G HA2 0.449 4.410 3.960 0.002 0.000 0.212 506 G HA3 0.449 4.410 3.960 0.002 0.000 0.212 506 G C -0.267 174.777 174.900 0.241 0.000 2.076 506 G CA 0.610 45.731 45.100 0.035 0.000 0.744 506 G HN 0.617 nan 8.290 nan 0.000 0.775 507 S N -3.474 112.368 115.700 0.237 0.000 2.688 507 S HA 0.582 5.053 4.470 0.002 0.000 0.275 507 S C 0.348 175.004 174.600 0.094 0.000 1.175 507 S CA 0.426 58.683 58.200 0.094 0.000 0.818 507 S CB 1.359 64.506 63.200 -0.089 0.000 1.157 507 S HN 2.256 nan 8.310 nan 0.000 0.482 508 G N -0.597 108.131 108.800 -0.121 0.000 2.179 508 G HA2 0.010 3.971 3.960 0.002 0.000 0.220 508 G HA3 0.010 3.971 3.960 0.002 0.000 0.220 508 G C 0.044 174.945 174.900 0.003 0.000 0.990 508 G CA 0.433 45.542 45.100 0.015 0.000 0.646 508 G HN 1.485 nan 8.290 nan 0.000 0.517 509 S N -1.454 114.096 115.700 -0.251 0.000 2.705 509 S HA 0.553 5.024 4.470 0.002 0.000 0.280 509 S C 0.312 174.662 174.600 -0.415 0.000 1.174 509 S CA 0.323 58.448 58.200 -0.125 0.000 0.823 509 S CB 1.032 64.379 63.200 0.244 0.000 1.162 509 S HN 0.003 nan 8.310 nan 0.000 0.487 510 D N 1.181 121.542 120.400 -0.065 0.000 2.351 510 D HA -0.031 4.610 4.640 0.002 0.000 0.216 510 D C 1.441 177.633 176.300 -0.179 0.000 0.968 510 D CA 0.929 54.869 54.000 -0.100 0.000 0.899 510 D CB -0.298 40.583 40.800 0.134 0.000 0.907 510 D HN 0.594 nan 8.370 nan 0.000 0.514 511 F N 0.863 120.809 119.950 -0.007 0.000 2.546 511 F HA 0.054 4.582 4.527 0.002 0.000 0.298 511 F C 1.936 177.715 175.800 -0.036 0.000 1.120 511 F CA 0.278 58.120 58.000 -0.264 0.000 1.456 511 F CB -0.472 38.528 39.000 -0.000 0.000 1.088 511 F HN -0.188 nan 8.300 nan 0.000 0.572 512 E N 1.730 121.529 120.200 -0.668 0.000 2.058 512 E HA -0.234 4.117 4.350 0.002 0.000 0.194 512 E C 2.317 178.875 176.600 -0.069 0.000 0.997 512 E CA 1.406 57.601 56.400 -0.342 0.000 0.801 512 E CB -0.312 29.129 29.700 -0.432 0.000 0.746 512 E HN 0.485 nan 8.360 nan 0.000 0.450 513 A N 0.010 122.706 122.820 -0.206 0.000 1.930 513 A HA -0.156 4.165 4.320 0.002 0.000 0.217 513 A C 1.967 179.383 177.584 -0.280 0.000 1.175 513 A CA 1.257 53.126 52.037 -0.280 0.000 0.627 513 A CB -0.856 17.838 19.000 -0.509 0.000 0.815 513 A HN 0.372 nan 8.150 nan 0.000 0.443 514 Y N -1.961 118.312 120.300 -0.046 0.000 2.181 514 Y HA -0.159 4.392 4.550 0.002 0.000 0.288 514 Y C 2.184 178.212 175.900 0.214 0.000 1.146 514 Y CA 1.780 59.918 58.100 0.063 0.000 1.164 514 Y CB -0.548 37.877 38.460 -0.059 0.000 0.982 514 Y HN 0.413 nan 8.280 nan 0.000 0.515 515 F N 0.479 120.560 119.950 0.219 0.000 2.147 515 F HA -0.086 4.442 4.527 0.002 0.000 0.291 515 F C 2.135 178.078 175.800 0.239 0.000 1.093 515 F CA 1.312 59.454 58.000 0.237 0.000 1.263 515 F CB -0.377 38.758 39.000 0.225 0.000 1.036 515 F HN -0.092 nan 8.300 nan 0.000 0.481 516 Q N -0.068 119.822 119.800 0.151 0.000 2.331 516 Q HA -0.026 4.315 4.340 0.002 0.000 0.203 516 Q C 2.218 178.289 176.000 0.119 0.000 0.944 516 Q CA 0.730 56.566 55.803 0.055 0.000 0.892 516 Q CB -0.099 28.677 28.738 0.065 0.000 0.983 516 Q HN 0.452 nan 8.270 nan 0.000 0.482 517 R N 0.053 120.610 120.500 0.095 0.000 2.103 517 R HA 0.169 4.511 4.340 0.002 0.000 0.212 517 R C 1.921 178.243 176.300 0.036 0.000 1.107 517 R CA 0.232 56.375 56.100 0.071 0.000 1.025 517 R CB 0.371 30.687 30.300 0.027 0.000 0.929 517 R HN 0.140 nan 8.270 nan 0.000 0.456 518 L N -0.563 120.678 121.223 0.029 0.000 2.554 518 L HA 0.307 4.648 4.340 0.002 0.000 0.225 518 L C 0.821 177.747 176.870 0.093 0.000 1.104 518 L CA 0.525 55.394 54.840 0.048 0.000 0.866 518 L CB 0.476 42.562 42.059 0.045 0.000 1.047 518 L HN 0.521 nan 8.230 nan 0.000 0.468 519 G N 1.927 110.795 108.800 0.113 0.000 2.225 519 G HA2 -0.275 3.686 3.960 0.002 0.000 0.264 519 G HA3 -0.275 3.686 3.960 0.002 0.000 0.264 519 G C -0.028 175.020 174.900 0.247 0.000 1.060 519 G CA -0.117 45.063 45.100 0.134 0.000 0.833 519 G HN 0.302 nan 8.290 nan 0.000 0.498 520 I N 1.204 121.983 120.570 0.349 0.000 2.315 520 I HA 0.518 4.689 4.170 0.002 0.000 0.291 520 I C 1.179 177.604 176.117 0.513 0.000 1.006 520 I CA -0.464 61.083 61.300 0.411 0.000 1.265 520 I CB 1.486 39.758 38.000 0.453 0.000 1.387 520 I HN 0.384 nan 8.210 nan 0.000 0.475 521 A N 5.307 128.376 122.820 0.415 0.000 2.580 521 A HA 0.268 4.589 4.320 0.002 0.000 0.244 521 A C 0.170 177.903 177.584 0.248 0.000 1.045 521 A CA 0.577 52.794 52.037 0.300 0.000 0.761 521 A CB -0.114 18.898 19.000 0.020 0.000 0.962 521 A HN 0.696 nan 8.150 nan 0.000 0.512 522 S N 0.368 116.079 115.700 0.020 0.000 2.599 522 S HA 0.898 5.370 4.470 0.002 0.000 0.287 522 S C 0.069 174.521 174.600 -0.247 0.000 1.105 522 S CA -0.054 58.133 58.200 -0.022 0.000 0.899 522 S CB 2.285 65.495 63.200 0.016 0.000 1.100 522 S HN 1.575 nan 8.310 nan 0.000 0.482 523 G N 0.953 109.670 108.800 -0.138 0.000 2.718 523 G HA2 0.708 4.669 3.960 0.002 0.000 0.295 523 G HA3 0.708 4.669 3.960 0.002 0.000 0.295 523 G C -1.654 173.152 174.900 -0.156 0.000 1.421 523 G CA -0.936 44.047 45.100 -0.195 0.000 0.902 523 G HN 0.760 nan 8.290 nan 0.000 0.501 524 R N -0.265 120.114 120.500 -0.203 0.000 2.740 524 R HA 0.885 5.226 4.340 0.002 0.000 0.273 524 R C -1.223 175.000 176.300 -0.129 0.000 0.998 524 R CA -0.995 55.029 56.100 -0.126 0.000 0.900 524 R CB 2.113 32.341 30.300 -0.120 0.000 1.223 524 R HN 1.258 nan 8.270 nan 0.000 0.466 525 A N 2.193 124.955 122.820 -0.097 0.000 2.520 525 A HA 0.784 5.106 4.320 0.002 0.000 0.298 525 A C -1.121 176.406 177.584 -0.095 0.000 1.051 525 A CA -0.993 50.960 52.037 -0.140 0.000 0.690 525 A CB 1.652 20.551 19.000 -0.169 0.000 1.281 525 A HN 0.976 nan 8.150 nan 0.000 0.402 526 R N 0.425 120.852 120.500 -0.122 0.000 2.733 526 R HA 0.550 4.891 4.340 0.002 0.000 0.272 526 R C -1.832 174.422 176.300 -0.075 0.000 1.029 526 R CA -0.843 55.229 56.100 -0.047 0.000 0.888 526 R CB 0.692 30.983 30.300 -0.016 0.000 1.251 526 R HN 0.480 nan 8.270 nan 0.000 0.464 527 Y N 0.154 120.383 120.300 -0.119 0.000 2.301 527 Y HA 0.473 5.024 4.550 0.002 0.000 0.325 527 Y C 0.551 176.413 175.900 -0.063 0.000 1.203 527 Y CA 0.806 58.839 58.100 -0.112 0.000 1.255 527 Y CB 2.039 40.435 38.460 -0.107 0.000 1.232 527 Y HN 0.726 nan 8.280 nan 0.000 0.501 528 T N 2.492 117.013 114.554 -0.056 0.000 2.778 528 T HA 0.422 4.773 4.350 0.002 0.000 0.293 528 T C -1.115 173.630 174.700 0.074 0.000 1.144 528 T CA -1.053 61.053 62.100 0.009 0.000 1.010 528 T CB 0.891 69.726 68.868 -0.055 0.000 1.325 528 T HN 0.625 nan 8.240 nan 0.000 0.515 529 K N 1.401 121.839 120.400 0.063 0.000 2.120 529 K HA 0.418 4.739 4.320 0.002 0.000 0.245 529 K C -0.017 176.580 176.600 -0.007 0.000 1.024 529 K CA -0.747 55.566 56.287 0.043 0.000 0.906 529 K CB 0.247 32.732 32.500 -0.025 0.000 1.051 529 K HN 0.377 nan 8.250 nan 0.000 0.491 530 N N 1.082 119.651 118.700 -0.217 0.000 2.415 530 N HA 0.019 4.760 4.740 0.002 0.000 0.246 530 N C -0.198 175.116 175.510 -0.326 0.000 1.078 530 N CA -0.262 52.456 53.050 -0.554 0.000 0.942 530 N CB 0.814 38.544 38.487 -1.261 0.000 1.140 530 N HN 0.648 nan 8.380 nan 0.000 0.501 531 K N 2.297 122.575 120.400 -0.203 0.000 2.365 531 K HA -0.132 4.189 4.320 0.002 0.000 0.199 531 K C 1.158 177.658 176.600 -0.166 0.000 1.045 531 K CA 0.970 57.148 56.287 -0.181 0.000 0.962 531 K CB 0.094 32.518 32.500 -0.127 0.000 0.759 531 K HN 0.414 nan 8.250 nan 0.000 0.469 532 K N 1.152 121.455 120.400 -0.162 0.000 2.296 532 K HA -0.042 4.279 4.320 0.002 0.000 0.200 532 K C 1.740 178.264 176.600 -0.128 0.000 1.048 532 K CA 1.559 57.772 56.287 -0.124 0.000 0.966 532 K CB -0.220 32.225 32.500 -0.092 0.000 0.754 532 K HN 0.225 nan 8.250 nan 0.000 0.466 533 T N -3.362 111.090 114.554 -0.170 0.000 2.987 533 T HA 0.131 4.482 4.350 0.002 0.000 0.248 533 T C -0.128 174.503 174.700 -0.115 0.000 0.997 533 T CA -0.458 61.566 62.100 -0.127 0.000 1.013 533 T CB -0.124 68.665 68.868 -0.131 0.000 1.077 533 T HN -0.063 nan 8.240 nan 0.000 0.483 534 D N 2.267 122.552 120.400 -0.192 0.000 2.396 534 D HA 0.346 4.987 4.640 0.002 0.000 0.225 534 D C 0.542 176.578 176.300 -0.440 0.000 1.121 534 D CA -0.312 53.515 54.000 -0.287 0.000 0.853 534 D CB 1.596 42.167 40.800 -0.382 0.000 1.043 534 D HN 0.295 nan 8.370 nan 0.000 0.500 535 K N 1.739 121.958 120.400 -0.301 0.000 2.358 535 K HA 0.035 4.356 4.320 0.002 0.000 0.200 535 K C 0.503 176.978 176.600 -0.209 0.000 1.030 535 K CA -0.288 55.866 56.287 -0.223 0.000 1.097 535 K CB 0.277 32.721 32.500 -0.092 0.000 0.862 535 K HN 0.463 nan 8.250 nan 0.000 0.534 536 Y N 0.971 121.235 120.300 -0.060 0.000 2.426 536 Y HA 0.179 4.730 4.550 0.002 0.000 0.344 536 Y C 0.498 176.286 175.900 -0.186 0.000 1.256 536 Y CA -0.870 57.161 58.100 -0.115 0.000 1.451 536 Y CB 0.102 38.536 38.460 -0.043 0.000 1.342 536 Y HN -0.276 nan 8.280 nan 0.000 0.600 537 S N 1.656 117.223 115.700 -0.222 0.000 2.584 537 S HA 0.300 4.771 4.470 0.002 0.000 0.273 537 S C 0.521 175.025 174.600 -0.159 0.000 1.311 537 S CA -0.021 57.983 58.200 -0.326 0.000 1.034 537 S CB 0.912 63.776 63.200 -0.561 0.000 0.939 537 S HN 0.917 nan 8.310 nan 0.000 0.513 538 S N 0.612 116.214 115.700 -0.163 0.000 4.110 538 S HA -0.252 4.219 4.470 0.002 0.000 0.573 538 S C -0.321 174.404 174.600 0.209 0.000 1.936 538 S CA 2.138 60.233 58.200 -0.174 0.000 4.227 538 S CB -1.404 61.441 63.200 -0.591 0.000 0.327 538 S HN 0.985 nan 8.310 nan 0.000 0.532 539 Y N -1.356 119.084 120.300 0.234 0.000 2.562 539 Y HA 0.673 5.225 4.550 0.002 0.000 0.345 539 Y C -2.791 173.366 175.900 0.427 0.000 1.045 539 Y CA -2.517 55.825 58.100 0.402 0.000 1.028 539 Y CB 0.506 39.193 38.460 0.378 0.000 1.297 539 Y HN 0.157 nan 8.280 nan 0.000 0.463 540 P HA -0.226 nan 4.420 nan 0.000 0.216 540 P C 1.256 178.767 177.300 0.352 0.000 1.154 540 P CA 2.595 65.916 63.100 0.369 0.000 0.865 540 P CB 0.102 31.917 31.700 0.191 0.000 0.789 541 V N -5.530 114.641 119.914 0.428 0.000 3.514 541 V HA 0.145 4.266 4.120 0.002 0.000 0.301 541 V C 0.526 176.764 176.094 0.241 0.000 1.346 541 V CA -0.790 61.720 62.300 0.350 0.000 1.156 541 V CB -2.159 29.906 31.823 0.404 0.000 1.029 541 V HN -0.032 nan 8.190 nan 0.000 0.428 542 Y N 2.587 122.761 120.300 -0.211 0.000 2.865 542 Y HA 0.037 4.588 4.550 0.002 0.000 0.338 542 Y C 1.096 176.932 175.900 -0.107 0.000 1.269 542 Y CA 0.905 58.692 58.100 -0.522 0.000 1.585 542 Y CB -0.999 36.906 38.460 -0.926 0.000 1.224 542 Y HN 0.651 nan 8.280 nan 0.000 0.554 543 H N 2.121 120.853 119.070 -0.563 0.000 2.992 543 H HA -0.201 4.356 4.556 0.002 0.000 0.266 543 H C 0.284 175.403 175.328 -0.349 0.000 1.200 543 H CA 0.547 56.248 56.048 -0.579 0.000 1.135 543 H CB -1.216 27.909 29.762 -1.061 0.000 1.282 543 H HN 0.784 nan 8.280 nan 0.000 0.351 544 T N -2.687 111.821 114.554 -0.077 0.000 2.919 544 T HA 0.450 4.801 4.350 0.002 0.000 0.282 544 T C 1.169 175.797 174.700 -0.120 0.000 1.020 544 T CA -0.425 61.618 62.100 -0.095 0.000 0.994 544 T CB 1.855 70.726 68.868 0.005 0.000 1.180 544 T HN 0.191 nan 8.240 nan 0.000 0.566 545 I N -0.301 120.101 120.570 -0.280 0.000 2.916 545 I HA -0.031 4.140 4.170 0.002 0.000 0.267 545 I C 0.574 176.475 176.117 -0.360 0.000 1.263 545 I CA 0.929 62.007 61.300 -0.370 0.000 1.471 545 I CB -0.102 37.587 38.000 -0.519 0.000 1.089 545 I HN 0.643 nan 8.210 nan 0.000 0.468 546 Y N 0.967 121.221 120.300 -0.077 0.000 2.461 546 Y HA 0.185 4.736 4.550 0.002 0.000 0.277 546 Y C 0.673 176.481 175.900 -0.153 0.000 1.182 546 Y CA -0.293 57.621 58.100 -0.310 0.000 1.276 546 Y CB -0.376 37.810 38.460 -0.457 0.000 1.087 546 Y HN 0.116 nan 8.280 nan 0.000 0.519 547 E N 1.874 122.157 120.200 0.139 0.000 1.802 547 E HA 0.084 4.435 4.350 0.002 0.000 0.265 547 E C 0.167 176.891 176.600 0.207 0.000 1.168 547 E CA -0.061 56.463 56.400 0.207 0.000 1.033 547 E CB 0.041 29.891 29.700 0.250 0.000 1.095 547 E HN 0.258 nan 8.360 nan 0.000 0.436 548 T N -1.932 112.727 114.554 0.175 0.000 2.942 548 T HA 0.224 4.575 4.350 0.002 0.000 0.289 548 T C 0.759 175.614 174.700 0.258 0.000 1.044 548 T CA -0.876 61.319 62.100 0.159 0.000 1.023 548 T CB 1.005 69.956 68.868 0.138 0.000 1.123 548 T HN 0.277 nan 8.240 nan 0.000 0.512 549 F N 1.473 121.517 119.950 0.156 0.000 2.120 549 F HA -0.103 4.425 4.527 0.002 0.000 0.300 549 F C 2.103 178.023 175.800 0.201 0.000 1.095 549 F CA 1.847 59.959 58.000 0.185 0.000 1.249 549 F CB -0.248 38.852 39.000 0.167 0.000 0.995 549 F HN 0.692 nan 8.300 nan 0.000 0.480 550 E N 0.561 120.936 120.200 0.292 0.000 2.110 550 E HA -0.210 4.141 4.350 0.002 0.000 0.193 550 E C 1.977 178.623 176.600 0.077 0.000 0.988 550 E CA 1.310 57.804 56.400 0.157 0.000 0.804 550 E CB -0.622 29.262 29.700 0.308 0.000 0.745 550 E HN 0.511 nan 8.360 nan 0.000 0.458 551 L N 0.001 121.424 121.223 0.333 0.000 2.013 551 L HA -0.208 4.134 4.340 0.002 0.000 0.212 551 L C 2.067 179.092 176.870 0.258 0.000 1.073 551 L CA 1.448 56.587 54.840 0.499 0.000 0.753 551 L CB -0.273 42.121 42.059 0.557 0.000 0.890 551 L HN 0.034 nan 8.230 nan 0.000 0.432 552 V N -0.378 119.544 119.914 0.014 0.000 2.323 552 V HA -0.244 3.877 4.120 0.002 0.000 0.244 552 V C 2.565 178.522 176.094 -0.228 0.000 1.041 552 V CA 2.026 64.249 62.300 -0.129 0.000 1.025 552 V CB -0.632 31.046 31.823 -0.241 0.000 0.656 552 V HN 0.579 nan 8.190 nan 0.000 0.451 553 E N 0.059 120.049 120.200 -0.350 0.000 2.072 553 E HA -0.227 4.124 4.350 0.002 0.000 0.191 553 E C 2.161 178.615 176.600 -0.243 0.000 0.985 553 E CA 1.035 57.265 56.400 -0.283 0.000 0.801 553 E CB 0.126 29.596 29.700 -0.383 0.000 0.750 553 E HN 0.379 nan 8.360 nan 0.000 0.452 554 K N -0.232 119.947 120.400 -0.368 0.000 2.076 554 K HA -0.050 4.271 4.320 0.002 0.000 0.204 554 K C 1.779 178.072 176.600 -0.511 0.000 1.051 554 K CA 1.059 56.992 56.287 -0.589 0.000 0.949 554 K CB -0.306 31.490 32.500 -1.174 0.000 0.726 554 K HN 0.190 nan 8.250 nan 0.000 0.443 555 F N -2.086 117.878 119.950 0.023 0.000 2.680 555 F HA 0.201 4.729 4.527 0.002 0.000 0.290 555 F C 1.671 177.252 175.800 -0.366 0.000 1.114 555 F CA -0.265 57.684 58.000 -0.085 0.000 1.333 555 F CB -0.232 38.795 39.000 0.045 0.000 1.091 555 F HN -0.110 nan 8.300 nan 0.000 0.606 556 Y N -0.524 119.687 120.300 -0.148 0.000 2.353 556 Y HA 0.161 4.712 4.550 0.002 0.000 0.294 556 Y C 0.375 176.101 175.900 -0.289 0.000 1.135 556 Y CA 0.605 58.546 58.100 -0.265 0.000 1.176 556 Y CB 0.446 38.737 38.460 -0.281 0.000 1.124 556 Y HN -0.185 nan 8.280 nan 0.000 0.537 557 D N -1.463 118.811 120.400 -0.210 0.000 3.250 557 D HA 0.189 4.830 4.640 0.002 0.000 0.252 557 D C -2.497 173.581 176.300 -0.370 0.000 1.342 557 D CA -1.439 52.358 54.000 -0.339 0.000 0.807 557 D CB 0.601 41.108 40.800 -0.488 0.000 1.449 557 D HN -0.129 nan 8.370 nan 0.000 0.610 558 P HA -0.120 nan 4.420 nan 0.000 0.218 558 P C 1.355 178.715 177.300 0.099 0.000 1.148 558 P CA 1.401 64.471 63.100 -0.050 0.000 0.822 558 P CB 0.002 31.675 31.700 -0.044 0.000 0.784 559 T N -5.985 108.591 114.554 0.037 0.000 3.100 559 T HA 0.040 4.391 4.350 0.002 0.000 0.253 559 T C 0.867 175.695 174.700 0.213 0.000 1.118 559 T CA -0.112 62.046 62.100 0.096 0.000 1.058 559 T CB -1.220 67.658 68.868 0.016 0.000 0.953 559 T HN -0.011 nan 8.240 nan 0.000 0.515 560 F N 0.852 120.749 119.950 -0.088 0.000 2.935 560 F HA -0.262 4.266 4.527 0.002 0.000 0.317 560 F C 1.539 177.276 175.800 -0.106 0.000 0.699 560 F CA 0.918 58.866 58.000 -0.086 0.000 1.127 560 F CB -1.598 37.371 39.000 -0.051 0.000 1.491 560 F HN 0.218 nan 8.300 nan 0.000 0.337 561 K N 0.212 120.590 120.400 -0.037 0.000 2.148 561 K HA -0.128 4.193 4.320 0.002 0.000 0.204 561 K C 1.761 178.244 176.600 -0.195 0.000 1.050 561 K CA 1.477 57.713 56.287 -0.086 0.000 0.942 561 K CB -0.108 32.343 32.500 -0.082 0.000 0.724 561 K HN 0.405 nan 8.250 nan 0.000 0.446 562 K N 0.901 121.103 120.400 -0.332 0.000 2.062 562 K HA -0.128 4.193 4.320 0.002 0.000 0.205 562 K C 2.180 178.541 176.600 -0.398 0.000 1.051 562 K CA 1.188 57.115 56.287 -0.600 0.000 0.941 562 K CB 0.015 31.972 32.500 -0.905 0.000 0.719 562 K HN 0.150 nan 8.250 nan 0.000 0.440 563 Q N 0.667 120.311 119.800 -0.261 0.000 2.124 563 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 563 Q C 2.133 178.110 176.000 -0.038 0.000 0.977 563 Q CA 1.017 56.754 55.803 -0.109 0.000 0.850 563 Q CB -0.138 28.567 28.738 -0.055 0.000 0.901 563 Q HN 0.168 nan 8.270 nan 0.000 0.429 564 L N 0.808 122.012 121.223 -0.032 0.000 2.046 564 L HA -0.204 4.138 4.340 0.002 0.000 0.208 564 L C 2.324 179.161 176.870 -0.054 0.000 1.077 564 L CA 2.312 57.138 54.840 -0.024 0.000 0.747 564 L CB -0.777 41.266 42.059 -0.028 0.000 0.896 564 L HN 0.236 nan 8.230 nan 0.000 0.432 565 S N -1.814 113.838 115.700 -0.080 0.000 2.399 565 S HA -0.151 4.320 4.470 0.002 0.000 0.231 565 S C 1.903 176.486 174.600 -0.028 0.000 1.022 565 S CA 1.356 59.524 58.200 -0.053 0.000 0.983 565 S CB -1.171 62.007 63.200 -0.037 0.000 0.803 565 S HN 0.269 nan 8.310 nan 0.000 0.480 566 V N 2.292 122.196 119.914 -0.017 0.000 2.453 566 V HA -0.023 4.098 4.120 0.002 0.000 0.247 566 V C 3.135 179.220 176.094 -0.015 0.000 1.048 566 V CA 1.487 63.785 62.300 -0.005 0.000 1.049 566 V CB -1.413 30.423 31.823 0.022 0.000 0.672 566 V HN 0.671 nan 8.190 nan 0.000 0.457 567 A N -0.665 122.148 122.820 -0.012 0.000 1.930 567 A HA -0.267 4.054 4.320 0.002 0.000 0.217 567 A C 2.171 179.729 177.584 -0.042 0.000 1.175 567 A CA 1.805 53.835 52.037 -0.011 0.000 0.627 567 A CB -0.423 18.576 19.000 -0.001 0.000 0.815 567 A HN 0.616 nan 8.150 nan 0.000 0.443 568 Q N -1.116 118.646 119.800 -0.063 0.000 2.084 568 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 568 Q C 2.091 178.053 176.000 -0.062 0.000 0.978 568 Q CA 1.475 57.222 55.803 -0.092 0.000 0.844 568 Q CB -0.329 28.347 28.738 -0.104 0.000 0.898 568 Q HN 0.576 nan 8.270 nan 0.000 0.426 569 L N 0.881 122.078 121.223 -0.044 0.000 2.056 569 L HA -0.141 4.200 4.340 0.002 0.000 0.207 569 L C 2.101 178.962 176.870 -0.015 0.000 1.078 569 L CA 1.699 56.520 54.840 -0.031 0.000 0.749 569 L CB -0.236 41.787 42.059 -0.059 0.000 0.901 569 L HN 0.005 nan 8.230 nan 0.000 0.433 570 R N -0.663 119.827 120.500 -0.017 0.000 2.081 570 R HA -0.085 4.256 4.340 0.002 0.000 0.235 570 R C 2.203 178.524 176.300 0.035 0.000 1.131 570 R CA 1.183 57.282 56.100 -0.001 0.000 0.960 570 R CB -0.952 29.348 30.300 0.000 0.000 0.856 570 R HN 0.574 nan 8.270 nan 0.000 0.436 571 G N 0.628 109.445 108.800 0.030 0.000 2.418 571 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 571 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 571 G C 1.530 176.488 174.900 0.097 0.000 1.158 571 G CA 0.748 45.887 45.100 0.065 0.000 0.771 571 G HN 0.408 nan 8.290 nan 0.000 0.545 572 A N 0.364 123.205 122.820 0.034 0.000 1.969 572 A HA 0.161 4.482 4.320 0.002 0.000 0.218 572 A C 2.422 180.105 177.584 0.165 0.000 1.169 572 A CA 1.073 53.165 52.037 0.091 0.000 0.635 572 A CB -0.331 18.689 19.000 0.034 0.000 0.810 572 A HN 0.355 nan 8.150 nan 0.000 0.445 573 L N -0.636 120.653 121.223 0.110 0.000 1.994 573 L HA -0.184 4.157 4.340 0.002 0.000 0.208 573 L C 2.569 179.507 176.870 0.113 0.000 1.071 573 L CA 1.340 56.240 54.840 0.100 0.000 0.745 573 L CB -0.614 41.479 42.059 0.056 0.000 0.892 573 L HN 0.247 nan 8.230 nan 0.000 0.431 574 V N -0.903 119.085 119.914 0.123 0.000 2.287 574 V HA -0.361 3.760 4.120 0.002 0.000 0.248 574 V C 2.216 178.417 176.094 0.178 0.000 1.053 574 V CA 2.153 64.513 62.300 0.099 0.000 1.027 574 V CB -0.764 31.100 31.823 0.067 0.000 0.646 574 V HN 0.438 nan 8.190 nan 0.000 0.447 575 Y N 1.214 121.680 120.300 0.276 0.000 2.145 575 Y HA -0.211 4.340 4.550 0.002 0.000 0.286 575 Y C 2.619 178.633 175.900 0.191 0.000 1.145 575 Y CA 2.032 60.322 58.100 0.317 0.000 1.148 575 Y CB -0.185 38.394 38.460 0.199 0.000 0.981 575 Y HN 0.222 nan 8.280 nan 0.000 0.507 576 E N 0.341 120.578 120.200 0.062 0.000 2.150 576 E HA -0.141 4.210 4.350 0.002 0.000 0.193 576 E C 2.301 178.845 176.600 -0.093 0.000 0.985 576 E CA 1.212 57.589 56.400 -0.038 0.000 0.814 576 E CB -0.387 29.381 29.700 0.112 0.000 0.752 576 E HN 0.560 nan 8.360 nan 0.000 0.466 577 L N -0.044 121.153 121.223 -0.044 0.000 2.156 577 L HA -0.079 4.263 4.340 0.002 0.000 0.208 577 L C 2.438 179.247 176.870 -0.102 0.000 1.095 577 L CA 0.507 55.305 54.840 -0.070 0.000 0.770 577 L CB -0.153 41.902 42.059 -0.007 0.000 0.914 577 L HN -0.020 nan 8.230 nan 0.000 0.439 578 V N -1.079 118.771 119.914 -0.107 0.000 3.052 578 V HA -0.125 3.996 4.120 0.002 0.000 0.254 578 V C 1.442 177.461 176.094 -0.126 0.000 1.100 578 V CA 1.558 63.798 62.300 -0.100 0.000 1.112 578 V CB 0.311 32.086 31.823 -0.079 0.000 0.738 578 V HN 0.370 nan 8.190 nan 0.000 0.469 579 D N -1.200 119.064 120.400 -0.226 0.000 2.454 579 D HA 0.142 4.783 4.640 0.002 0.000 0.219 579 D C 1.099 177.320 176.300 -0.131 0.000 1.081 579 D CA 0.368 54.245 54.000 -0.205 0.000 0.867 579 D CB 0.474 41.024 40.800 -0.418 0.000 1.054 579 D HN 0.323 nan 8.370 nan 0.000 0.500 580 S N 0.445 116.064 115.700 -0.136 0.000 2.549 580 S HA 0.038 4.509 4.470 0.002 0.000 0.283 580 S C 1.249 175.820 174.600 -0.047 0.000 1.320 580 S CA -0.269 57.895 58.200 -0.060 0.000 1.058 580 S CB 1.034 64.205 63.200 -0.049 0.000 0.882 580 S HN 0.136 nan 8.310 nan 0.000 0.498 581 K N 3.990 124.379 120.400 -0.019 0.000 2.032 581 K HA -0.031 4.290 4.320 0.002 0.000 0.209 581 K C 0.323 176.906 176.600 -0.028 0.000 1.048 581 K CA 1.149 57.424 56.287 -0.020 0.000 0.927 581 K CB -0.001 32.497 32.500 -0.003 0.000 0.712 581 K HN 0.575 nan 8.250 nan 0.000 0.441 582 I N 2.678 123.236 120.570 -0.020 0.000 2.315 582 I HA 0.147 4.318 4.170 0.002 0.000 0.291 582 I C 0.169 176.255 176.117 -0.052 0.000 1.006 582 I CA -0.714 60.573 61.300 -0.021 0.000 1.265 582 I CB 1.067 39.070 38.000 0.005 0.000 1.387 582 I HN 0.144 nan 8.210 nan 0.000 0.475 583 I N 8.973 129.480 120.570 -0.106 0.000 2.752 583 I HA -0.030 4.141 4.170 0.002 0.000 0.289 583 I C -1.533 174.452 176.117 -0.220 0.000 1.197 583 I CA -0.757 60.389 61.300 -0.257 0.000 1.432 583 I CB 0.264 38.006 38.000 -0.430 0.000 1.359 583 I HN 0.347 nan 8.210 nan 0.000 0.571 584 P HA 0.215 nan 4.420 nan 0.000 0.214 584 P C -0.912 176.495 177.300 0.178 0.000 1.826 584 P CA -0.024 63.085 63.100 0.015 0.000 0.977 584 P CB -0.251 31.477 31.700 0.046 0.000 1.930 585 F N 0.759 120.805 119.950 0.160 0.000 2.470 585 F HA 0.459 4.988 4.527 0.002 0.000 0.329 585 F C 0.906 176.861 175.800 0.257 0.000 1.072 585 F CA -1.704 56.402 58.000 0.177 0.000 0.989 585 F CB 1.189 40.298 39.000 0.183 0.000 1.193 585 F HN 0.042 nan 8.300 nan 0.000 0.481 586 N N 2.601 121.548 118.700 0.412 0.000 2.442 586 N HA 0.328 5.069 4.740 0.002 0.000 0.274 586 N C 0.305 176.012 175.510 0.329 0.000 1.002 586 N CA -0.151 53.090 53.050 0.318 0.000 0.910 586 N CB 1.210 39.764 38.487 0.111 0.000 1.244 586 N HN 0.586 nan 8.380 nan 0.000 0.492 587 I N 2.170 123.076 120.570 0.560 0.000 2.852 587 I HA -0.105 4.066 4.170 0.002 0.000 0.264 587 I C 2.021 178.372 176.117 0.390 0.000 1.179 587 I CA 0.387 61.964 61.300 0.462 0.000 1.480 587 I CB 0.107 38.308 38.000 0.335 0.000 1.111 587 I HN 0.509 nan 8.210 nan 0.000 0.441 588 Q N 0.848 120.793 119.800 0.241 0.000 2.170 588 Q HA -0.207 4.134 4.340 0.002 0.000 0.203 588 Q C 1.420 177.535 176.000 0.191 0.000 0.976 588 Q CA 1.287 57.203 55.803 0.188 0.000 0.858 588 Q CB -0.093 28.680 28.738 0.060 0.000 0.907 588 Q HN 0.470 nan 8.270 nan 0.000 0.433 589 D N -0.313 120.179 120.400 0.154 0.000 2.178 589 D HA -0.147 4.494 4.640 0.002 0.000 0.201 589 D C 1.493 177.855 176.300 0.104 0.000 0.980 589 D CA 0.878 54.956 54.000 0.130 0.000 0.842 589 D CB -0.111 40.737 40.800 0.081 0.000 0.948 589 D HN 0.219 nan 8.370 nan 0.000 0.472 590 Y N 1.465 121.813 120.300 0.080 0.000 2.200 590 Y HA -0.075 4.476 4.550 0.002 0.000 0.290 590 Y C 2.320 178.267 175.900 0.078 0.000 1.137 590 Y CA 0.821 58.963 58.100 0.069 0.000 1.163 590 Y CB -0.646 37.938 38.460 0.206 0.000 0.988 590 Y HN -0.066 nan 8.280 nan 0.000 0.518 591 A N -0.207 122.912 122.820 0.499 0.000 1.908 591 A HA -0.217 4.104 4.320 0.002 0.000 0.218 591 A C 2.250 179.944 177.584 0.184 0.000 1.181 591 A CA 1.903 54.193 52.037 0.421 0.000 0.627 591 A CB -0.701 18.581 19.000 0.470 0.000 0.818 591 A HN 0.498 nan 8.150 nan 0.000 0.445 592 E N -0.511 119.774 120.200 0.143 0.000 2.150 592 E HA -0.111 4.240 4.350 0.002 0.000 0.193 592 E C 2.304 178.870 176.600 -0.056 0.000 0.985 592 E CA 0.857 57.295 56.400 0.063 0.000 0.814 592 E CB -0.188 29.561 29.700 0.081 0.000 0.752 592 E HN 0.585 nan 8.360 nan 0.000 0.466 593 A N 1.094 123.840 122.820 -0.124 0.000 1.877 593 A HA -0.149 4.172 4.320 0.002 0.000 0.216 593 A C 2.206 179.273 177.584 -0.861 0.000 1.186 593 A CA 0.934 52.678 52.037 -0.489 0.000 0.620 593 A CB -0.636 18.133 19.000 -0.384 0.000 0.822 593 A HN 0.184 nan 8.150 nan 0.000 0.443 594 L N -0.767 120.210 121.223 -0.410 0.000 2.083 594 L HA -0.207 4.135 4.340 0.002 0.000 0.209 594 L C 2.543 179.355 176.870 -0.098 0.000 1.083 594 L CA 1.623 56.308 54.840 -0.259 0.000 0.752 594 L CB -0.447 41.519 42.059 -0.154 0.000 0.899 594 L HN 0.377 nan 8.230 nan 0.000 0.433 595 K N -0.159 120.210 120.400 -0.051 0.000 2.057 595 K HA -0.192 4.129 4.320 0.002 0.000 0.207 595 K C 2.002 178.636 176.600 0.056 0.000 1.049 595 K CA 1.373 57.695 56.287 0.058 0.000 0.931 595 K CB -0.297 32.252 32.500 0.082 0.000 0.714 595 K HN 0.280 nan 8.250 nan 0.000 0.440 596 N N 0.578 119.242 118.700 -0.060 0.000 2.120 596 N HA -0.187 4.554 4.740 0.002 0.000 0.188 596 N C 1.615 177.214 175.510 0.149 0.000 1.024 596 N CA 1.574 54.626 53.050 0.003 0.000 0.852 596 N CB -0.024 38.413 38.487 -0.084 0.000 1.003 596 N HN 0.176 nan 8.380 nan 0.000 0.424 597 Y N 1.047 121.396 120.300 0.083 0.000 2.263 597 Y HA 0.164 4.715 4.550 0.002 0.000 0.292 597 Y C 2.624 178.698 175.900 0.291 0.000 1.130 597 Y CA 0.362 58.512 58.100 0.084 0.000 1.179 597 Y CB -1.226 37.102 38.460 -0.219 0.000 0.998 597 Y HN 0.102 nan 8.280 nan 0.000 0.532 598 A N 0.426 123.490 122.820 0.407 0.000 1.877 598 A HA -0.108 4.213 4.320 0.002 0.000 0.216 598 A C 2.556 180.216 177.584 0.125 0.000 1.186 598 A CA 2.097 54.181 52.037 0.078 0.000 0.620 598 A CB -1.235 17.594 19.000 -0.284 0.000 0.822 598 A HN 0.362 nan 8.150 nan 0.000 0.443 599 A N -0.674 122.318 122.820 0.286 0.000 1.908 599 A HA -0.159 4.162 4.320 0.002 0.000 0.218 599 A C 2.512 180.266 177.584 0.283 0.000 1.181 599 A CA 2.415 54.667 52.037 0.359 0.000 0.627 599 A CB -1.027 18.136 19.000 0.271 0.000 0.818 599 A HN 0.651 nan 8.150 nan 0.000 0.445 600 S N -0.822 115.025 115.700 0.246 0.000 2.356 600 S HA -0.151 4.320 4.470 0.002 0.000 0.223 600 S C 1.889 176.605 174.600 0.194 0.000 1.032 600 S CA 1.527 59.853 58.200 0.210 0.000 1.005 600 S CB -0.405 62.924 63.200 0.216 0.000 0.867 600 S HN 0.455 nan 8.310 nan 0.000 0.449 601 I N 0.547 121.250 120.570 0.222 0.000 2.439 601 I HA -0.001 4.170 4.170 0.002 0.000 0.251 601 I C 1.919 178.018 176.117 -0.031 0.000 1.139 601 I CA 1.142 62.556 61.300 0.191 0.000 1.438 601 I CB -0.618 37.561 38.000 0.299 0.000 1.085 601 I HN 0.506 nan 8.210 nan 0.000 0.427 602 Y N 1.338 121.465 120.300 -0.289 0.000 2.200 602 Y HA -0.239 4.312 4.550 0.002 0.000 0.290 602 Y C 2.297 178.088 175.900 -0.181 0.000 1.137 602 Y CA 1.819 59.610 58.100 -0.515 0.000 1.163 602 Y CB -0.596 37.772 38.460 -0.154 0.000 0.988 602 Y HN 0.231 nan 8.280 nan 0.000 0.518 603 N N 0.506 119.170 118.700 -0.061 0.000 2.104 603 N HA -0.192 4.549 4.740 0.002 0.000 0.190 603 N C 1.971 177.424 175.510 -0.095 0.000 1.024 603 N CA 1.523 54.509 53.050 -0.106 0.000 0.853 603 N CB -0.667 37.839 38.487 0.031 0.000 1.008 603 N HN 0.407 nan 8.380 nan 0.000 0.424 604 L N 0.760 121.981 121.223 -0.003 0.000 2.265 604 L HA -0.120 4.221 4.340 0.002 0.000 0.215 604 L C 2.023 178.935 176.870 0.070 0.000 1.117 604 L CA 1.131 56.008 54.840 0.062 0.000 0.782 604 L CB -0.382 41.772 42.059 0.158 0.000 0.914 604 L HN 0.297 nan 8.230 nan 0.000 0.441 605 S N -1.474 114.232 115.700 0.010 0.000 2.501 605 S HA -0.058 4.413 4.470 0.002 0.000 0.220 605 S C 1.740 176.357 174.600 0.030 0.000 0.997 605 S CA -0.068 58.226 58.200 0.156 0.000 0.919 605 S CB 0.047 63.373 63.200 0.211 0.000 0.778 605 S HN 0.334 nan 8.310 nan 0.000 0.523 606 K N 2.033 122.336 120.400 -0.162 0.000 2.152 606 K HA -0.152 4.169 4.320 0.002 0.000 0.206 606 K C 2.078 178.609 176.600 -0.114 0.000 1.048 606 K CA 1.733 57.916 56.287 -0.173 0.000 0.933 606 K CB -0.259 32.113 32.500 -0.213 0.000 0.721 606 K HN 0.711 nan 8.250 nan 0.000 0.447 607 K N 0.273 120.574 120.400 -0.166 0.000 2.281 607 K HA -0.160 4.162 4.320 0.002 0.000 0.203 607 K C 0.741 177.177 176.600 -0.272 0.000 1.046 607 K CA 1.712 57.847 56.287 -0.254 0.000 0.938 607 K CB -0.253 32.035 32.500 -0.355 0.000 0.737 607 K HN 0.344 nan 8.250 nan 0.000 0.458 608 H N -0.268 118.843 119.070 0.068 0.000 2.505 608 H HA 0.127 4.684 4.556 0.002 0.000 0.289 608 H C 0.472 175.798 175.328 -0.003 0.000 1.052 608 H CA -0.131 55.979 56.048 0.105 0.000 1.156 608 H CB 0.515 30.464 29.762 0.311 0.000 1.507 608 H HN 0.391 nan 8.280 nan 0.000 0.548 609 D N 0.896 121.327 120.400 0.051 0.000 2.133 609 D HA -0.251 4.390 4.640 0.002 0.000 0.195 609 D C 2.239 178.527 176.300 -0.021 0.000 0.997 609 D CA 1.313 55.317 54.000 0.007 0.000 0.840 609 D CB 0.333 41.125 40.800 -0.014 0.000 0.947 609 D HN 0.234 nan 8.370 nan 0.000 0.452 610 Q N -0.176 119.617 119.800 -0.011 0.000 2.084 610 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 610 Q C 2.021 177.977 176.000 -0.073 0.000 0.978 610 Q CA 1.645 57.432 55.803 -0.027 0.000 0.844 610 Q CB -0.299 28.438 28.738 -0.002 0.000 0.898 610 Q HN 0.308 nan 8.270 nan 0.000 0.426 611 Q N -0.386 119.356 119.800 -0.096 0.000 2.119 611 Q HA -0.009 4.332 4.340 0.002 0.000 0.201 611 Q C 2.026 177.699 176.000 -0.545 0.000 0.972 611 Q CA 1.161 56.812 55.803 -0.254 0.000 0.847 611 Q CB -0.209 28.358 28.738 -0.284 0.000 0.903 611 Q HN 0.393 nan 8.270 nan 0.000 0.433 612 L N -0.483 120.438 121.223 -0.503 0.000 2.042 612 L HA -0.224 4.117 4.340 0.002 0.000 0.210 612 L C 2.148 178.901 176.870 -0.194 0.000 1.076 612 L CA 1.556 56.167 54.840 -0.381 0.000 0.749 612 L CB -0.828 41.163 42.059 -0.113 0.000 0.893 612 L HN 0.254 nan 8.230 nan 0.000 0.432 613 T N -1.059 113.419 114.554 -0.128 0.000 2.777 613 T HA -0.148 4.203 4.350 0.002 0.000 0.266 613 T C 1.458 176.089 174.700 -0.115 0.000 1.040 613 T CA 1.365 63.416 62.100 -0.083 0.000 1.141 613 T CB -0.182 68.654 68.868 -0.053 0.000 0.868 613 T HN 0.287 nan 8.240 nan 0.000 0.444 614 D N 0.450 120.756 120.400 -0.156 0.000 2.178 614 D HA -0.053 4.588 4.640 0.002 0.000 0.202 614 D C 1.588 177.678 176.300 -0.350 0.000 0.974 614 D CA 0.982 54.843 54.000 -0.232 0.000 0.841 614 D CB -0.174 40.474 40.800 -0.253 0.000 0.953 614 D HN 0.507 nan 8.370 nan 0.000 0.478 615 H N -0.801 118.130 119.070 -0.231 0.000 2.549 615 H HA 0.268 4.825 4.556 0.001 0.000 0.279 615 H C 0.987 176.246 175.328 -0.115 0.000 1.018 615 H CA 0.496 56.439 56.048 -0.175 0.000 1.175 615 H CB 0.633 30.233 29.762 -0.270 0.000 1.485 615 H HN 0.078 nan 8.280 nan 0.000 0.543 616 G N 1.806 110.579 108.800 -0.045 0.000 2.323 616 G HA2 -0.275 3.686 3.960 0.002 0.000 0.292 616 G HA3 -0.275 3.686 3.960 0.002 0.000 0.292 616 G C 0.140 175.028 174.900 -0.019 0.000 1.040 616 G CA 0.415 45.498 45.100 -0.029 0.000 0.942 616 G HN 0.207 nan 8.290 nan 0.000 0.506 617 V N 0.161 120.048 119.914 -0.045 0.000 2.432 617 V HA 0.719 4.840 4.120 0.002 0.000 0.275 617 V C 0.621 176.697 176.094 -0.031 0.000 1.043 617 V CA 0.313 62.582 62.300 -0.052 0.000 0.925 617 V CB 1.647 33.426 31.823 -0.073 0.000 0.985 617 V HN 0.632 nan 8.190 nan 0.000 0.466 618 S N 3.161 118.825 115.700 -0.060 0.000 2.536 618 S HA 0.636 5.107 4.470 0.002 0.000 0.287 618 S C -0.235 174.325 174.600 -0.068 0.000 1.101 618 S CA -0.511 57.709 58.200 0.034 0.000 0.950 618 S CB 1.159 64.390 63.200 0.052 0.000 1.056 618 S HN 0.464 nan 8.310 nan 0.000 0.481 619 F N 1.726 121.784 119.950 0.180 0.000 2.693 619 F HA 0.218 4.746 4.527 0.002 0.000 0.303 619 F C 1.500 177.412 175.800 0.188 0.000 1.097 619 F CA -0.274 57.825 58.000 0.165 0.000 1.330 619 F CB 0.242 39.413 39.000 0.286 0.000 1.067 619 F HN 0.517 nan 8.300 nan 0.000 0.565 620 D N 0.194 120.757 120.400 0.270 0.000 2.116 620 D HA -0.214 4.428 4.640 0.002 0.000 0.193 620 D C 2.424 178.827 176.300 0.172 0.000 0.998 620 D CA 2.060 56.188 54.000 0.215 0.000 0.836 620 D CB -0.466 40.404 40.800 0.116 0.000 0.951 620 D HN 0.271 nan 8.370 nan 0.000 0.449 621 S N 0.009 115.765 115.700 0.094 0.000 2.402 621 S HA -0.124 4.347 4.470 0.002 0.000 0.229 621 S C 1.980 176.605 174.600 0.041 0.000 1.021 621 S CA 0.492 58.728 58.200 0.059 0.000 0.974 621 S CB -0.491 62.725 63.200 0.026 0.000 0.800 621 S HN 0.204 nan 8.310 nan 0.000 0.484 622 L N 0.514 121.734 121.223 -0.005 0.000 2.027 622 L HA 0.201 4.543 4.340 0.002 0.000 0.206 622 L C 2.065 178.852 176.870 -0.139 0.000 1.074 622 L CA 1.633 56.391 54.840 -0.136 0.000 0.745 622 L CB -0.935 40.963 42.059 -0.269 0.000 0.898 622 L HN 0.242 nan 8.230 nan 0.000 0.433 623 F N -0.883 119.086 119.950 0.033 0.000 2.186 623 F HA -0.153 4.376 4.527 0.002 0.000 0.299 623 F C 2.939 178.760 175.800 0.034 0.000 1.090 623 F CA 1.543 59.553 58.000 0.018 0.000 1.307 623 F CB -1.029 37.951 39.000 -0.032 0.000 1.019 623 F HN 0.190 nan 8.300 nan 0.000 0.489 624 S N -0.069 115.749 115.700 0.197 0.000 2.368 624 S HA -0.170 4.301 4.470 0.002 0.000 0.225 624 S C 2.363 177.032 174.600 0.115 0.000 1.030 624 S CA 1.135 59.416 58.200 0.136 0.000 0.999 624 S CB -0.571 62.691 63.200 0.103 0.000 0.844 624 S HN 0.287 nan 8.310 nan 0.000 0.459 625 A N 0.979 123.854 122.820 0.092 0.000 1.883 625 A HA -0.045 4.277 4.320 0.002 0.000 0.217 625 A C 2.362 180.030 177.584 0.140 0.000 1.186 625 A CA 1.960 54.054 52.037 0.095 0.000 0.624 625 A CB -1.225 17.810 19.000 0.059 0.000 0.822 625 A HN 0.467 nan 8.150 nan 0.000 0.444 626 V N 0.411 120.395 119.914 0.116 0.000 2.332 626 V HA -0.310 3.811 4.120 0.002 0.000 0.248 626 V C 2.569 178.786 176.094 0.205 0.000 1.055 626 V CA 2.490 64.879 62.300 0.150 0.000 1.038 626 V CB -0.700 31.182 31.823 0.098 0.000 0.651 626 V HN 0.733 nan 8.190 nan 0.000 0.450 627 K N 0.202 120.709 120.400 0.178 0.000 2.063 627 K HA -0.236 4.085 4.320 0.002 0.000 0.208 627 K C 1.984 178.672 176.600 0.147 0.000 1.048 627 K CA 1.992 58.372 56.287 0.156 0.000 0.928 627 K CB -0.188 32.390 32.500 0.130 0.000 0.713 627 K HN 0.444 nan 8.250 nan 0.000 0.442 628 N N 0.260 119.045 118.700 0.142 0.000 2.188 628 N HA -0.147 4.594 4.740 0.002 0.000 0.184 628 N C 1.529 177.114 175.510 0.125 0.000 1.018 628 N CA 0.992 54.109 53.050 0.111 0.000 0.858 628 N CB -0.409 38.133 38.487 0.092 0.000 0.989 628 N HN 0.205 nan 8.380 nan 0.000 0.426 629 F N 1.265 121.242 119.950 0.045 0.000 2.134 629 F HA -0.157 4.371 4.527 0.002 0.000 0.299 629 F C 2.650 178.491 175.800 0.068 0.000 1.097 629 F CA 1.261 59.287 58.000 0.042 0.000 1.264 629 F CB -0.317 38.716 39.000 0.055 0.000 1.001 629 F HN -0.031 nan 8.300 nan 0.000 0.479 630 S N -0.221 115.661 115.700 0.304 0.000 2.368 630 S HA -0.273 4.198 4.470 0.002 0.000 0.225 630 S C 2.165 176.822 174.600 0.095 0.000 1.030 630 S CA 1.623 59.953 58.200 0.217 0.000 0.999 630 S CB -0.676 62.645 63.200 0.201 0.000 0.844 630 S HN 0.664 nan 8.310 nan 0.000 0.459 631 E N 0.374 120.617 120.200 0.072 0.000 2.051 631 E HA -0.137 4.214 4.350 0.002 0.000 0.192 631 E C 2.101 178.705 176.600 0.007 0.000 0.991 631 E CA 1.155 57.581 56.400 0.044 0.000 0.799 631 E CB -0.432 29.294 29.700 0.044 0.000 0.748 631 E HN 0.612 nan 8.360 nan 0.000 0.449 632 A N 1.025 123.810 122.820 -0.060 0.000 1.969 632 A HA -0.015 4.306 4.320 0.002 0.000 0.218 632 A C 2.338 179.863 177.584 -0.099 0.000 1.169 632 A CA 1.598 53.572 52.037 -0.104 0.000 0.635 632 A CB -0.559 18.314 19.000 -0.212 0.000 0.810 632 A HN 0.415 nan 8.150 nan 0.000 0.445 633 A N -0.768 121.945 122.820 -0.178 0.000 1.929 633 A HA -0.040 4.281 4.320 0.002 0.000 0.216 633 A C 2.449 180.160 177.584 0.212 0.000 1.176 633 A CA 1.971 53.994 52.037 -0.023 0.000 0.628 633 A CB -0.808 18.165 19.000 -0.045 0.000 0.816 633 A HN 0.575 nan 8.150 nan 0.000 0.444 634 S N -0.153 115.630 115.700 0.139 0.000 2.355 634 S HA -0.216 4.255 4.470 0.002 0.000 0.222 634 S C 1.857 176.538 174.600 0.134 0.000 1.031 634 S CA 1.915 60.203 58.200 0.147 0.000 0.993 634 S CB -0.455 62.803 63.200 0.096 0.000 0.859 634 S HN 0.602 nan 8.310 nan 0.000 0.453 635 D N -0.287 120.169 120.400 0.093 0.000 2.117 635 D HA -0.120 4.521 4.640 0.002 0.000 0.197 635 D C 1.717 178.049 176.300 0.054 0.000 0.987 635 D CA 1.231 55.267 54.000 0.061 0.000 0.829 635 D CB -0.430 40.396 40.800 0.043 0.000 0.961 635 D HN 0.472 nan 8.370 nan 0.000 0.460 636 F N 0.323 120.247 119.950 -0.044 0.000 2.095 636 F HA -0.170 4.358 4.527 0.002 0.000 0.298 636 F C 2.186 177.903 175.800 -0.138 0.000 1.104 636 F CA 1.933 59.869 58.000 -0.106 0.000 1.232 636 F CB -0.567 38.337 39.000 -0.158 0.000 0.987 636 F HN 0.090 nan 8.300 nan 0.000 0.475 637 H N -0.212 118.882 119.070 0.039 0.000 2.423 637 H HA -0.066 4.491 4.556 0.002 0.000 0.297 637 H C 2.139 177.409 175.328 -0.096 0.000 1.075 637 H CA 1.779 57.807 56.048 -0.034 0.000 1.342 637 H CB -0.089 29.740 29.762 0.112 0.000 1.395 637 H HN 0.227 nan 8.280 nan 0.000 0.530 638 K N 0.263 120.678 120.400 0.026 0.000 2.063 638 K HA -0.116 4.205 4.320 0.002 0.000 0.208 638 K C 2.146 178.693 176.600 -0.088 0.000 1.048 638 K CA 1.193 57.473 56.287 -0.011 0.000 0.928 638 K CB 0.027 32.530 32.500 0.005 0.000 0.713 638 K HN 0.273 nan 8.250 nan 0.000 0.442 639 R N 0.397 120.792 120.500 -0.176 0.000 2.090 639 R HA -0.059 4.282 4.340 0.002 0.000 0.228 639 R C 2.325 178.458 176.300 -0.279 0.000 1.110 639 R CA 0.675 56.647 56.100 -0.214 0.000 0.973 639 R CB -0.347 29.809 30.300 -0.239 0.000 0.869 639 R HN 0.099 nan 8.270 nan 0.000 0.440 640 L N 1.985 122.940 121.223 -0.448 0.000 2.083 640 L HA -0.120 4.221 4.340 0.002 0.000 0.209 640 L C 2.115 178.879 176.870 -0.176 0.000 1.083 640 L CA 1.499 56.087 54.840 -0.419 0.000 0.752 640 L CB -0.357 41.353 42.059 -0.581 0.000 0.899 640 L HN 0.207 nan 8.230 nan 0.000 0.433 641 I N -3.348 117.160 120.570 -0.103 0.000 2.756 641 I HA -0.151 4.020 4.170 0.002 0.000 0.262 641 I C 1.472 177.563 176.117 -0.044 0.000 1.225 641 I CA 0.945 62.222 61.300 -0.038 0.000 1.472 641 I CB -0.510 37.489 38.000 -0.001 0.000 1.094 641 I HN 0.269 nan 8.210 nan 0.000 0.454 642 Q N 1.281 121.040 119.800 -0.068 0.000 2.360 642 Q HA 0.294 4.635 4.340 0.002 0.000 0.202 642 Q C 0.834 176.800 176.000 -0.056 0.000 0.915 642 Q CA 0.038 55.809 55.803 -0.054 0.000 0.943 642 Q CB 0.267 28.972 28.738 -0.056 0.000 1.064 642 Q HN 0.463 nan 8.270 nan 0.000 0.511 643 V N 2.787 122.658 119.914 -0.072 0.000 2.763 643 V HA -0.067 4.054 4.120 0.002 0.000 0.306 643 V C -0.040 176.031 176.094 -0.038 0.000 1.059 643 V CA -0.051 62.211 62.300 -0.062 0.000 1.138 643 V CB 0.907 32.685 31.823 -0.075 0.000 0.940 643 V HN 0.139 nan 8.190 nan 0.000 0.489 644 D N 5.112 125.493 120.400 -0.031 0.000 2.359 644 D HA 0.110 4.751 4.640 0.002 0.000 0.250 644 D C 1.000 177.290 176.300 -0.017 0.000 1.264 644 D CA 0.170 54.158 54.000 -0.020 0.000 0.911 644 D CB 0.683 41.473 40.800 -0.017 0.000 1.056 644 D HN 0.541 nan 8.370 nan 0.000 0.499 645 L N 3.209 124.425 121.223 -0.013 0.000 2.353 645 L HA -0.086 4.255 4.340 0.002 0.000 0.220 645 L C 1.418 178.285 176.870 -0.006 0.000 1.133 645 L CA 0.504 55.339 54.840 -0.009 0.000 0.798 645 L CB -0.205 41.852 42.059 -0.003 0.000 0.922 645 L HN 0.345 nan 8.230 nan 0.000 0.445 646 N N -0.283 118.414 118.700 -0.006 0.000 2.322 646 N HA -0.014 4.727 4.740 0.002 0.000 0.194 646 N C 0.183 175.690 175.510 -0.006 0.000 1.126 646 N CA 0.219 53.266 53.050 -0.004 0.000 0.845 646 N CB -0.030 38.456 38.487 -0.002 0.000 0.976 646 N HN 0.185 nan 8.380 nan 0.000 0.475 647 N N 1.464 120.159 118.700 -0.009 0.000 2.558 647 N HA 0.240 4.981 4.740 0.002 0.000 0.242 647 N C -2.037 173.466 175.510 -0.010 0.000 0.979 647 N CA -1.870 51.174 53.050 -0.009 0.000 0.931 647 N CB 1.851 40.332 38.487 -0.011 0.000 1.122 647 N HN -0.141 nan 8.380 nan 0.000 0.508 648 P HA -0.049 nan 4.420 nan 0.000 0.217 648 P C 1.527 178.820 177.300 -0.011 0.000 1.150 648 P CA 0.655 63.748 63.100 -0.011 0.000 0.832 648 P CB 0.512 32.205 31.700 -0.010 0.000 0.787 649 I N -0.488 120.076 120.570 -0.010 0.000 2.353 649 I HA -0.130 4.041 4.170 0.002 0.000 0.248 649 I C 2.212 178.324 176.117 -0.008 0.000 1.119 649 I CA 1.293 62.587 61.300 -0.009 0.000 1.417 649 I CB -1.831 36.165 38.000 -0.007 0.000 1.078 649 I HN -0.095 nan 8.210 nan 0.000 0.421 650 A N 0.765 123.579 122.820 -0.011 0.000 1.908 650 A HA -0.143 4.178 4.320 0.002 0.000 0.218 650 A C 2.571 180.146 177.584 -0.015 0.000 1.181 650 A CA 1.774 53.803 52.037 -0.014 0.000 0.627 650 A CB -0.902 18.086 19.000 -0.020 0.000 0.818 650 A HN 0.242 nan 8.150 nan 0.000 0.445 651 V N -0.198 119.707 119.914 -0.014 0.000 2.307 651 V HA -0.208 3.914 4.120 0.002 0.000 0.245 651 V C 2.669 178.759 176.094 -0.006 0.000 1.045 651 V CA 2.319 64.611 62.300 -0.014 0.000 1.024 651 V CB -0.729 31.085 31.823 -0.015 0.000 0.651 651 V HN 0.645 nan 8.190 nan 0.000 0.449 652 R N 0.115 120.610 120.500 -0.008 0.000 2.096 652 R HA -0.093 4.248 4.340 0.002 0.000 0.235 652 R C 2.142 178.445 176.300 0.005 0.000 1.127 652 R CA 1.869 57.965 56.100 -0.007 0.000 0.968 652 R CB -0.492 29.801 30.300 -0.011 0.000 0.861 652 R HN 0.465 nan 8.270 nan 0.000 0.440 653 M N -0.908 118.698 119.600 0.009 0.000 2.117 653 M HA -0.145 4.336 4.480 0.002 0.000 0.262 653 M C 2.216 178.548 176.300 0.053 0.000 1.065 653 M CA 1.620 56.933 55.300 0.022 0.000 1.114 653 M CB -0.220 32.389 32.600 0.016 0.000 1.361 653 M HN 0.199 nan 8.290 nan 0.000 0.408 654 M N -0.215 119.418 119.600 0.055 0.000 2.200 654 M HA -0.146 4.335 4.480 0.002 0.000 0.265 654 M C 1.608 177.996 176.300 0.147 0.000 1.066 654 M CA 1.227 56.601 55.300 0.124 0.000 1.127 654 M CB -0.687 31.932 32.600 0.031 0.000 1.379 654 M HN 0.282 nan 8.290 nan 0.000 0.420 655 N N 0.935 119.675 118.700 0.066 0.000 2.166 655 N HA -0.154 4.587 4.740 0.002 0.000 0.186 655 N C 1.133 176.668 175.510 0.042 0.000 1.019 655 N CA 1.312 54.386 53.050 0.040 0.000 0.856 655 N CB -0.431 38.053 38.487 -0.005 0.000 0.993 655 N HN 0.285 nan 8.380 nan 0.000 0.426 656 D N 0.942 121.364 120.400 0.036 0.000 2.144 656 D HA -0.112 4.530 4.640 0.002 0.000 0.199 656 D C 1.942 178.260 176.300 0.029 0.000 0.984 656 D CA 0.857 54.872 54.000 0.026 0.000 0.834 656 D CB -0.158 40.650 40.800 0.013 0.000 0.955 656 D HN 0.399 nan 8.370 nan 0.000 0.465 657 Q N -0.216 119.610 119.800 0.042 0.000 2.079 657 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 657 Q C 2.449 178.406 176.000 -0.071 0.000 0.974 657 Q CA 0.647 56.431 55.803 -0.032 0.000 0.840 657 Q CB -0.040 28.694 28.738 -0.007 0.000 0.898 657 Q HN 0.306 nan 8.270 nan 0.000 0.430 658 L N 0.127 121.374 121.223 0.041 0.000 2.046 658 L HA -0.188 4.154 4.340 0.002 0.000 0.208 658 L C 2.566 179.614 176.870 0.296 0.000 1.077 658 L CA 1.037 55.973 54.840 0.161 0.000 0.747 658 L CB -0.332 41.845 42.059 0.196 0.000 0.896 658 L HN 0.352 nan 8.230 nan 0.000 0.432 659 M N -0.495 119.221 119.600 0.192 0.000 2.175 659 M HA -0.184 4.297 4.480 0.002 0.000 0.264 659 M C 1.820 178.230 176.300 0.182 0.000 1.063 659 M CA 1.754 57.195 55.300 0.235 0.000 1.119 659 M CB 0.113 32.780 32.600 0.111 0.000 1.377 659 M HN 0.208 nan 8.290 nan 0.000 0.415 660 L N 0.083 121.355 121.223 0.082 0.000 2.592 660 L HA -0.018 4.324 4.340 0.002 0.000 0.227 660 L C 2.094 178.943 176.870 -0.036 0.000 1.127 660 L CA -0.414 54.440 54.840 0.023 0.000 0.884 660 L CB -0.274 41.777 42.059 -0.013 0.000 1.065 660 L HN 0.407 nan 8.230 nan 0.000 0.457 661 L N 0.658 121.866 121.223 -0.026 0.000 2.017 661 L HA -0.217 4.124 4.340 0.002 0.000 0.208 661 L C 2.296 179.091 176.870 -0.124 0.000 1.073 661 L CA 2.071 56.840 54.840 -0.118 0.000 0.745 661 L CB -0.322 41.700 42.059 -0.062 0.000 0.894 661 L HN 0.312 nan 8.230 nan 0.000 0.432 662 E N -0.117 120.137 120.200 0.089 0.000 2.153 662 E HA -0.199 4.152 4.350 0.002 0.000 0.194 662 E C 2.177 178.825 176.600 0.080 0.000 0.988 662 E CA 0.961 57.516 56.400 0.257 0.000 0.811 662 E CB 0.044 29.948 29.700 0.341 0.000 0.746 662 E HN 0.282 nan 8.360 nan 0.000 0.466 663 R N -0.129 120.371 120.500 0.001 0.000 2.152 663 R HA 0.001 4.342 4.340 0.002 0.000 0.232 663 R C 2.112 178.313 176.300 -0.164 0.000 1.117 663 R CA 1.019 57.092 56.100 -0.044 0.000 0.981 663 R CB -0.789 29.500 30.300 -0.020 0.000 0.870 663 R HN 0.248 nan 8.270 nan 0.000 0.451 664 A N 0.354 122.984 122.820 -0.316 0.000 2.070 664 A HA -0.090 4.231 4.320 0.002 0.000 0.220 664 A C 1.441 178.729 177.584 -0.494 0.000 1.159 664 A CA 0.886 52.661 52.037 -0.437 0.000 0.656 664 A CB -0.502 18.145 19.000 -0.587 0.000 0.800 664 A HN 0.169 nan 8.150 nan 0.000 0.453 665 F N -0.141 119.633 119.950 -0.295 0.000 2.811 665 F HA 0.217 4.745 4.527 0.002 0.000 0.301 665 F C 0.484 176.028 175.800 -0.428 0.000 1.151 665 F CA -0.457 57.287 58.000 -0.427 0.000 1.412 665 F CB -0.011 38.569 39.000 -0.699 0.000 1.113 665 F HN 0.015 nan 8.300 nan 0.000 0.579 666 I N 1.107 121.578 120.570 -0.166 0.000 2.325 666 I HA 0.098 4.269 4.170 0.002 0.000 0.291 666 I C -0.151 175.949 176.117 -0.028 0.000 1.019 666 I CA -0.404 60.837 61.300 -0.098 0.000 1.302 666 I CB 0.557 38.517 38.000 -0.067 0.000 1.401 666 I HN -0.091 nan 8.210 nan 0.000 0.485 667 D N 9.615 130.021 120.400 0.010 0.000 2.349 667 D HA 0.310 4.952 4.640 0.002 0.000 0.232 667 D C -1.678 174.633 176.300 0.018 0.000 1.071 667 D CA -2.029 51.997 54.000 0.043 0.000 0.832 667 D CB 2.359 43.206 40.800 0.079 0.000 1.086 667 D HN 0.212 nan 8.370 nan 0.000 0.504 668 P HA -0.058 nan 4.420 nan 0.000 0.225 668 P C 1.509 178.786 177.300 -0.038 0.000 1.148 668 P CA 0.475 63.566 63.100 -0.016 0.000 0.779 668 P CB 0.479 32.173 31.700 -0.010 0.000 0.780 669 L N -1.703 119.507 121.223 -0.022 0.000 2.395 669 L HA 0.122 4.463 4.340 0.002 0.000 0.218 669 L C 1.501 178.341 176.870 -0.051 0.000 1.130 669 L CA 0.636 55.454 54.840 -0.038 0.000 0.826 669 L CB -1.238 40.809 42.059 -0.019 0.000 0.941 669 L HN 0.119 nan 8.230 nan 0.000 0.451 670 G N 0.485 109.265 108.800 -0.032 0.000 2.698 670 G HA2 -0.262 3.699 3.960 0.002 0.000 0.233 670 G HA3 -0.262 3.699 3.960 0.002 0.000 0.233 670 G C -0.635 174.276 174.900 0.019 0.000 1.352 670 G CA -0.561 44.521 45.100 -0.031 0.000 0.879 670 G HN 0.059 nan 8.290 nan 0.000 0.567 671 L N 0.940 122.176 121.223 0.021 0.000 2.332 671 L HA 0.507 4.848 4.340 0.002 0.000 0.269 671 L C -1.903 174.969 176.870 0.004 0.000 1.016 671 L CA -2.084 52.777 54.840 0.034 0.000 0.809 671 L CB 1.914 43.999 42.059 0.044 0.000 1.280 671 L HN 0.341 nan 8.230 nan 0.000 0.447 672 P HA 0.003 nan 4.420 nan 0.000 0.258 672 P C 0.592 177.876 177.300 -0.027 0.000 1.172 672 P CA 0.945 64.048 63.100 0.004 0.000 0.762 672 P CB 0.348 32.048 31.700 0.001 0.000 0.764 673 G N 2.843 111.619 108.800 -0.041 0.000 2.168 673 G HA2 -0.295 3.666 3.960 0.002 0.000 0.263 673 G HA3 -0.295 3.666 3.960 0.002 0.000 0.263 673 G C 0.045 174.893 174.900 -0.088 0.000 0.977 673 G CA -0.007 45.059 45.100 -0.057 0.000 0.659 673 G HN 0.573 nan 8.290 nan 0.000 0.533 674 K N -0.035 120.302 120.400 -0.105 0.000 2.752 674 K HA 0.473 4.794 4.320 0.002 0.000 0.199 674 K C 1.262 177.718 176.600 -0.240 0.000 1.069 674 K CA -0.681 55.513 56.287 -0.156 0.000 1.033 674 K CB 0.826 33.284 32.500 -0.070 0.000 1.229 674 K HN 0.117 nan 8.250 nan 0.000 0.572 675 L N 0.721 121.682 121.223 -0.437 0.000 2.261 675 L HA -0.105 4.236 4.340 0.002 0.000 0.216 675 L C 0.930 177.338 176.870 -0.770 0.000 1.114 675 L CA 1.589 56.016 54.840 -0.688 0.000 0.777 675 L CB -0.199 41.191 42.059 -1.116 0.000 0.910 675 L HN 0.491 nan 8.230 nan 0.000 0.440 676 F N -2.706 117.135 119.950 -0.183 0.000 2.678 676 F HA 0.166 4.694 4.527 0.002 0.000 0.305 676 F C 0.083 175.844 175.800 -0.065 0.000 1.090 676 F CA -0.742 57.146 58.000 -0.186 0.000 1.272 676 F CB 0.075 38.902 39.000 -0.288 0.000 1.060 676 F HN -0.146 nan 8.300 nan 0.000 0.576 677 Y N 1.214 121.521 120.300 0.011 0.000 2.434 677 Y HA 0.423 4.974 4.550 0.002 0.000 0.341 677 Y C 1.126 177.023 175.900 -0.004 0.000 0.965 677 Y CA -1.342 56.763 58.100 0.007 0.000 1.205 677 Y CB 0.519 38.975 38.460 -0.007 0.000 1.121 677 Y HN 0.038 nan 8.280 nan 0.000 0.507 678 R N 0.035 120.645 120.500 0.183 0.000 2.419 678 R HA 0.057 4.398 4.340 0.002 0.000 0.235 678 R C 0.006 176.355 176.300 0.082 0.000 0.899 678 R CA -0.183 55.972 56.100 0.092 0.000 1.048 678 R CB 0.567 30.897 30.300 0.050 0.000 1.182 678 R HN 0.426 nan 8.270 nan 0.000 0.544 679 H N 2.044 121.113 119.070 -0.002 0.000 2.864 679 H HA 0.083 4.640 4.556 0.002 0.000 0.281 679 H C 1.116 176.425 175.328 -0.033 0.000 1.093 679 H CA -0.064 55.958 56.048 -0.043 0.000 1.453 679 H CB 0.830 30.491 29.762 -0.169 0.000 1.462 679 H HN -0.015 nan 8.280 nan 0.000 0.480 680 I N 5.672 126.293 120.570 0.085 0.000 2.756 680 I HA -0.225 3.946 4.170 0.002 0.000 0.262 680 I C 1.838 177.986 176.117 0.051 0.000 1.225 680 I CA 0.518 61.888 61.300 0.117 0.000 1.472 680 I CB -0.347 37.740 38.000 0.144 0.000 1.094 680 I HN 0.579 nan 8.210 nan 0.000 0.454 681 I N -0.540 120.012 120.570 -0.030 0.000 2.585 681 I HA -0.002 4.169 4.170 0.002 0.000 0.254 681 I C 0.657 176.180 176.117 -0.991 0.000 1.129 681 I CA 0.869 61.768 61.300 -0.669 0.000 1.455 681 I CB -0.627 36.788 38.000 -0.976 0.000 1.111 681 I HN -0.092 nan 8.210 nan 0.000 0.433 682 F N 0.508 120.310 119.950 -0.247 0.000 2.540 682 F HA 0.714 5.242 4.527 0.002 0.000 0.317 682 F C 0.102 175.754 175.800 -0.247 0.000 1.104 682 F CA -0.816 56.985 58.000 -0.330 0.000 0.913 682 F CB 1.866 40.644 39.000 -0.369 0.000 1.170 682 F HN -0.157 nan 8.300 nan 0.000 0.450 683 A N 2.583 125.353 122.820 -0.084 0.000 2.566 683 A HA 0.870 5.191 4.320 0.002 0.000 0.292 683 A C -3.080 174.335 177.584 -0.283 0.000 1.112 683 A CA -2.179 49.703 52.037 -0.258 0.000 0.707 683 A CB 1.681 20.522 19.000 -0.265 0.000 1.302 683 A HN 0.392 nan 8.150 nan 0.000 0.409 684 P HA 0.107 nan 4.420 nan 0.000 0.266 684 P C 0.141 177.314 177.300 -0.212 0.000 1.215 684 P CA 0.412 63.331 63.100 -0.301 0.000 0.763 684 P CB 0.582 32.071 31.700 -0.351 0.000 0.806 685 S N 3.293 118.901 115.700 -0.153 0.000 3.332 685 S HA -0.129 4.342 4.470 0.002 0.000 0.395 685 S C 1.307 175.829 174.600 -0.130 0.000 1.180 685 S CA 0.328 58.456 58.200 -0.121 0.000 0.985 685 S CB -0.385 62.768 63.200 -0.078 0.000 0.694 685 S HN 0.402 nan 8.310 nan 0.000 0.502 686 S N 4.562 120.138 115.700 -0.205 0.000 2.493 686 S HA -0.081 4.390 4.470 0.002 0.000 0.243 686 S C 1.129 175.432 174.600 -0.496 0.000 0.991 686 S CA 0.819 58.806 58.200 -0.354 0.000 0.957 686 S CB -0.281 62.630 63.200 -0.481 0.000 0.756 686 S HN 0.866 nan 8.310 nan 0.000 0.521 687 H N -0.244 118.760 119.070 -0.110 0.000 2.874 687 H HA 0.328 4.885 4.556 0.002 0.000 0.264 687 H C 0.160 175.456 175.328 -0.053 0.000 1.007 687 H CA 0.107 56.090 56.048 -0.109 0.000 1.207 687 H CB 0.409 30.072 29.762 -0.165 0.000 1.487 687 H HN 0.287 nan 8.280 nan 0.000 0.505 688 N N 0.870 119.588 118.700 0.030 0.000 3.261 688 N HA -0.033 4.708 4.740 0.002 0.000 0.227 688 N C 0.500 175.976 175.510 -0.057 0.000 1.338 688 N CA -0.182 52.882 53.050 0.023 0.000 0.833 688 N CB 0.997 39.514 38.487 0.051 0.000 1.606 688 N HN -0.052 nan 8.380 nan 0.000 0.649 689 K N 1.832 122.134 120.400 -0.162 0.000 2.211 689 K HA -0.149 4.172 4.320 0.002 0.000 0.204 689 K C 0.380 176.855 176.600 -0.209 0.000 1.047 689 K CA 1.359 57.480 56.287 -0.277 0.000 0.935 689 K CB -0.001 32.174 32.500 -0.542 0.000 0.728 689 K HN 0.488 nan 8.250 nan 0.000 0.452 690 Y N 0.432 120.713 120.300 -0.033 0.000 2.293 690 Y HA 0.029 4.580 4.550 0.002 0.000 0.291 690 Y C 1.233 177.121 175.900 -0.020 0.000 1.137 690 Y CA 0.468 58.559 58.100 -0.015 0.000 1.202 690 Y CB -0.526 37.945 38.460 0.018 0.000 0.990 690 Y HN 0.047 nan 8.280 nan 0.000 0.537 691 A N 0.287 123.169 122.820 0.103 0.000 2.327 691 A HA 0.614 4.935 4.320 0.002 0.000 0.283 691 A C 0.793 178.356 177.584 -0.035 0.000 1.127 691 A CA 0.032 52.081 52.037 0.021 0.000 0.810 691 A CB 0.003 18.999 19.000 -0.006 0.000 1.066 691 A HN 0.294 nan 8.150 nan 0.000 0.492 692 G N 0.398 109.163 108.800 -0.058 0.000 2.400 692 G HA2 0.512 4.473 3.960 0.002 0.000 0.301 692 G HA3 0.512 4.473 3.960 0.002 0.000 0.301 692 G C -0.606 174.224 174.900 -0.116 0.000 1.154 692 G CA -0.175 44.876 45.100 -0.083 0.000 0.852 692 G HN 0.718 nan 8.290 nan 0.000 0.511 693 E N 0.269 120.384 120.200 -0.140 0.000 2.210 693 E HA 0.511 4.862 4.350 0.002 0.000 0.266 693 E C 0.055 176.514 176.600 -0.235 0.000 0.883 693 E CA -0.639 55.618 56.400 -0.237 0.000 0.761 693 E CB 1.466 30.978 29.700 -0.314 0.000 1.156 693 E HN 0.504 nan 8.360 nan 0.000 0.412 694 S N 2.831 118.323 115.700 -0.346 0.000 2.585 694 S HA 0.442 4.913 4.470 0.002 0.000 0.277 694 S C -0.264 174.142 174.600 -0.324 0.000 1.241 694 S CA -0.611 57.229 58.200 -0.599 0.000 1.041 694 S CB 0.108 62.648 63.200 -1.099 0.000 0.987 694 S HN 0.531 nan 8.310 nan 0.000 0.512 695 F N 0.180 119.985 119.950 -0.241 0.000 2.829 695 F HA -0.095 4.433 4.527 0.002 0.000 0.237 695 F C -1.302 174.502 175.800 0.007 0.000 1.017 695 F CA 0.158 58.115 58.000 -0.072 0.000 0.882 695 F CB -2.032 36.981 39.000 0.022 0.000 0.795 695 F HN 0.537 nan 8.300 nan 0.000 0.848 696 P HA -0.162 nan 4.420 nan 0.000 0.218 696 P C 1.850 179.203 177.300 0.088 0.000 1.148 696 P CA 1.993 65.140 63.100 0.077 0.000 0.822 696 P CB 0.048 31.742 31.700 -0.011 0.000 0.784 697 G N 0.300 109.130 108.800 0.050 0.000 2.408 697 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 697 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 697 G C 1.652 176.500 174.900 -0.087 0.000 1.150 697 G CA 0.470 45.467 45.100 -0.172 0.000 0.776 697 G HN 0.250 nan 8.290 nan 0.000 0.542 698 I N -1.081 119.581 120.570 0.153 0.000 2.233 698 I HA -0.070 4.101 4.170 0.002 0.000 0.243 698 I C 2.430 178.672 176.117 0.209 0.000 1.093 698 I CA 0.876 62.299 61.300 0.205 0.000 1.380 698 I CB -0.353 37.798 38.000 0.251 0.000 1.067 698 I HN 0.175 nan 8.210 nan 0.000 0.413 699 Y N 2.162 122.552 120.300 0.149 0.000 2.128 699 Y HA -0.320 4.231 4.550 0.002 0.000 0.284 699 Y C 2.213 178.199 175.900 0.144 0.000 1.154 699 Y CA 1.907 60.102 58.100 0.159 0.000 1.149 699 Y CB -0.206 38.334 38.460 0.133 0.000 0.976 699 Y HN 0.176 nan 8.280 nan 0.000 0.505 700 D N -0.123 120.396 120.400 0.197 0.000 2.144 700 D HA -0.146 4.496 4.640 0.002 0.000 0.200 700 D C 2.232 178.546 176.300 0.022 0.000 0.978 700 D CA 1.311 55.372 54.000 0.102 0.000 0.833 700 D CB -0.492 40.325 40.800 0.029 0.000 0.961 700 D HN 0.490 nan 8.370 nan 0.000 0.470 701 A N 0.506 123.310 122.820 -0.026 0.000 1.930 701 A HA -0.084 4.237 4.320 0.002 0.000 0.217 701 A C 2.250 179.745 177.584 -0.148 0.000 1.175 701 A CA 0.720 52.724 52.037 -0.054 0.000 0.627 701 A CB -0.498 18.518 19.000 0.026 0.000 0.815 701 A HN 0.261 nan 8.150 nan 0.000 0.443 702 I N -2.001 118.492 120.570 -0.129 0.000 3.226 702 I HA 0.133 4.304 4.170 0.002 0.000 0.277 702 I C 0.429 176.417 176.117 -0.215 0.000 1.243 702 I CA -0.280 60.877 61.300 -0.238 0.000 1.459 702 I CB 0.043 38.004 38.000 -0.065 0.000 1.093 702 I HN 0.293 nan 8.210 nan 0.000 0.453 703 F N 2.505 122.281 119.950 -0.290 0.000 2.602 703 F HA -0.064 4.464 4.527 0.001 0.000 0.385 703 F C 1.165 176.910 175.800 -0.092 0.000 1.063 703 F CA 0.505 58.380 58.000 -0.208 0.000 1.233 703 F CB -0.027 38.892 39.000 -0.136 0.000 1.067 703 F HN 0.195 nan 8.300 nan 0.000 0.564 704 D N 4.311 124.222 120.400 -0.816 0.000 2.911 704 D HA -0.317 4.325 4.640 0.002 0.000 0.227 704 D C 1.093 177.196 176.300 -0.328 0.000 1.164 704 D CA 1.247 54.894 54.000 -0.588 0.000 0.782 704 D CB -1.432 39.075 40.800 -0.488 0.000 1.094 704 D HN 0.713 nan 8.370 nan 0.000 0.425 705 I N 0.327 120.690 120.570 -0.344 0.000 2.493 705 I HA -0.231 3.940 4.170 0.002 0.000 0.254 705 I C 2.265 178.197 176.117 -0.308 0.000 1.160 705 I CA 1.593 62.638 61.300 -0.425 0.000 1.445 705 I CB -0.038 37.489 38.000 -0.788 0.000 1.086 705 I HN 0.240 nan 8.210 nan 0.000 0.433 706 E N 0.315 120.405 120.200 -0.184 0.000 2.333 706 E HA -0.235 4.116 4.350 0.002 0.000 0.198 706 E C 0.750 177.291 176.600 -0.097 0.000 1.007 706 E CA 1.043 57.403 56.400 -0.067 0.000 0.845 706 E CB -0.603 29.113 29.700 0.026 0.000 0.766 706 E HN 0.584 nan 8.360 nan 0.000 0.507 707 N N 0.737 119.343 118.700 -0.156 0.000 2.236 707 N HA 0.040 4.781 4.740 0.002 0.000 0.196 707 N C -0.139 175.304 175.510 -0.112 0.000 1.114 707 N CA -0.050 52.916 53.050 -0.141 0.000 0.859 707 N CB 0.474 38.837 38.487 -0.207 0.000 0.982 707 N HN 0.032 nan 8.380 nan 0.000 0.493 708 K N 1.115 121.437 120.400 -0.129 0.000 2.401 708 K HA 0.169 4.490 4.320 0.002 0.000 0.278 708 K C 1.020 177.577 176.600 -0.072 0.000 1.018 708 K CA -0.081 56.142 56.287 -0.107 0.000 0.981 708 K CB 1.179 33.581 32.500 -0.164 0.000 0.933 708 K HN 0.000 nan 8.250 nan 0.000 0.477 709 A N 3.782 126.574 122.820 -0.047 0.000 1.908 709 A HA -0.194 4.127 4.320 0.002 0.000 0.218 709 A C 1.026 178.600 177.584 -0.017 0.000 1.181 709 A CA 1.498 53.519 52.037 -0.026 0.000 0.627 709 A CB -0.283 18.708 19.000 -0.016 0.000 0.818 709 A HN 0.845 nan 8.150 nan 0.000 0.445 710 N N -0.638 118.047 118.700 -0.025 0.000 2.558 710 N HA 0.272 5.013 4.740 0.002 0.000 0.242 710 N C 0.987 176.483 175.510 -0.022 0.000 0.979 710 N CA 0.413 53.459 53.050 -0.007 0.000 0.931 710 N CB 0.925 39.409 38.487 -0.004 0.000 1.122 710 N HN 0.279 nan 8.380 nan 0.000 0.508 711 S N 3.162 118.873 115.700 0.019 0.000 2.368 711 S HA -0.198 4.273 4.470 0.002 0.000 0.224 711 S C 1.993 176.627 174.600 0.056 0.000 1.029 711 S CA 0.634 58.842 58.200 0.015 0.000 0.988 711 S CB -0.138 63.159 63.200 0.162 0.000 0.838 711 S HN 0.576 nan 8.310 nan 0.000 0.462 712 R N 1.368 121.982 120.500 0.190 0.000 2.083 712 R HA 0.110 4.451 4.340 0.002 0.000 0.237 712 R C 2.297 178.671 176.300 0.123 0.000 1.137 712 R CA 1.718 57.970 56.100 0.253 0.000 0.951 712 R CB -0.976 29.448 30.300 0.207 0.000 0.851 712 R HN 0.548 nan 8.270 nan 0.000 0.434 713 L N -0.460 120.793 121.223 0.049 0.000 2.056 713 L HA -0.081 4.260 4.340 0.002 0.000 0.207 713 L C 2.516 179.359 176.870 -0.045 0.000 1.078 713 L CA 1.319 56.164 54.840 0.008 0.000 0.749 713 L CB -0.683 41.372 42.059 -0.007 0.000 0.901 713 L HN 0.356 nan 8.230 nan 0.000 0.433 714 A N -0.421 122.319 122.820 -0.133 0.000 1.877 714 A HA -0.235 4.086 4.320 0.002 0.000 0.216 714 A C 1.928 179.308 177.584 -0.340 0.000 1.186 714 A CA 1.516 53.381 52.037 -0.286 0.000 0.620 714 A CB -1.022 17.702 19.000 -0.459 0.000 0.822 714 A HN 0.517 nan 8.150 nan 0.000 0.443 715 W N 0.041 121.217 121.300 -0.208 0.000 2.402 715 W HA -0.064 4.597 4.660 0.002 0.000 0.286 715 W C 2.288 178.747 176.519 -0.099 0.000 1.221 715 W CA 1.245 58.461 57.345 -0.214 0.000 1.257 715 W CB 0.025 29.231 29.460 -0.424 0.000 1.120 715 W HN 0.239 nan 8.180 nan 0.000 0.551 716 K N 0.150 120.628 120.400 0.131 0.000 2.097 716 K HA -0.169 4.152 4.320 0.002 0.000 0.206 716 K C 1.773 178.388 176.600 0.024 0.000 1.049 716 K CA 1.230 57.561 56.287 0.074 0.000 0.933 716 K CB -0.168 32.362 32.500 0.051 0.000 0.717 716 K HN 0.011 nan 8.250 nan 0.000 0.442 717 E N 0.556 120.761 120.200 0.008 0.000 2.110 717 E HA -0.138 4.213 4.350 0.002 0.000 0.193 717 E C 2.146 178.797 176.600 0.086 0.000 0.988 717 E CA 0.865 57.283 56.400 0.030 0.000 0.804 717 E CB -0.358 29.367 29.700 0.041 0.000 0.745 717 E HN 0.063 nan 8.360 nan 0.000 0.458 718 V N 1.725 121.670 119.914 0.052 0.000 2.287 718 V HA -0.270 3.851 4.120 0.002 0.000 0.248 718 V C 2.280 178.397 176.094 0.039 0.000 1.053 718 V CA 1.883 64.233 62.300 0.083 0.000 1.027 718 V CB -0.447 31.462 31.823 0.143 0.000 0.646 718 V HN 0.231 nan 8.190 nan 0.000 0.447 719 K N 0.135 120.552 120.400 0.028 0.000 2.063 719 K HA -0.244 4.077 4.320 0.002 0.000 0.208 719 K C 2.286 178.836 176.600 -0.084 0.000 1.048 719 K CA 1.710 57.974 56.287 -0.039 0.000 0.928 719 K CB -0.260 32.236 32.500 -0.007 0.000 0.713 719 K HN 0.412 nan 8.250 nan 0.000 0.442 720 K N 0.769 121.097 120.400 -0.118 0.000 2.009 720 K HA -0.220 4.101 4.320 0.002 0.000 0.210 720 K C 1.846 178.259 176.600 -0.311 0.000 1.049 720 K CA 1.883 58.020 56.287 -0.249 0.000 0.929 720 K CB -0.131 32.149 32.500 -0.368 0.000 0.714 720 K HN 0.292 nan 8.250 nan 0.000 0.440 721 H N 0.040 119.101 119.070 -0.016 0.000 2.428 721 H HA 0.024 4.581 4.556 0.001 0.000 0.296 721 H C 2.006 177.316 175.328 -0.030 0.000 1.062 721 H CA 1.498 57.547 56.048 0.001 0.000 1.350 721 H CB 0.061 29.839 29.762 0.026 0.000 1.403 721 H HN 0.166 nan 8.280 nan 0.000 0.533 722 I N -0.501 120.057 120.570 -0.020 0.000 2.179 722 I HA -0.310 3.861 4.170 0.002 0.000 0.242 722 I C 2.582 178.651 176.117 -0.080 0.000 1.088 722 I CA 1.318 62.546 61.300 -0.120 0.000 1.357 722 I CB -0.269 37.563 38.000 -0.280 0.000 1.051 722 I HN 0.237 nan 8.210 nan 0.000 0.409 723 S N 0.943 116.604 115.700 -0.065 0.000 2.368 723 S HA -0.149 4.322 4.470 0.002 0.000 0.225 723 S C 2.069 176.695 174.600 0.043 0.000 1.030 723 S CA 1.304 59.488 58.200 -0.026 0.000 0.999 723 S CB -0.316 62.851 63.200 -0.054 0.000 0.844 723 S HN 0.311 nan 8.310 nan 0.000 0.459 724 I N 1.523 122.116 120.570 0.038 0.000 2.179 724 I HA -0.179 3.992 4.170 0.002 0.000 0.242 724 I C 2.791 179.022 176.117 0.189 0.000 1.088 724 I CA 1.206 62.589 61.300 0.138 0.000 1.357 724 I CB -0.510 37.557 38.000 0.112 0.000 1.051 724 I HN 0.389 nan 8.210 nan 0.000 0.409 725 A N 0.618 123.503 122.820 0.109 0.000 1.902 725 A HA -0.141 4.180 4.320 0.002 0.000 0.217 725 A C 2.540 180.154 177.584 0.050 0.000 1.181 725 A CA 1.762 53.850 52.037 0.086 0.000 0.623 725 A CB -0.818 18.127 19.000 -0.092 0.000 0.818 725 A HN 0.430 nan 8.150 nan 0.000 0.443 726 A N -0.737 122.094 122.820 0.017 0.000 1.877 726 A HA -0.071 4.250 4.320 0.002 0.000 0.216 726 A C 2.067 179.698 177.584 0.079 0.000 1.186 726 A CA 1.727 53.782 52.037 0.030 0.000 0.620 726 A CB -0.833 18.181 19.000 0.023 0.000 0.822 726 A HN 0.833 nan 8.150 nan 0.000 0.443 727 F N 1.600 121.555 119.950 0.008 0.000 2.095 727 F HA -0.174 4.354 4.527 0.002 0.000 0.298 727 F C 2.337 178.154 175.800 0.029 0.000 1.104 727 F CA 2.435 60.442 58.000 0.013 0.000 1.232 727 F CB -0.889 38.109 39.000 -0.002 0.000 0.987 727 F HN 0.200 nan 8.300 nan 0.000 0.475 728 T N 1.507 115.901 114.554 -0.267 0.000 2.746 728 T HA -0.143 4.208 4.350 0.002 0.000 0.267 728 T C 2.156 176.704 174.700 -0.254 0.000 1.039 728 T CA 1.920 63.781 62.100 -0.399 0.000 1.142 728 T CB -0.472 68.398 68.868 0.004 0.000 0.866 728 T HN 0.320 nan 8.240 nan 0.000 0.444 729 I N 0.851 121.402 120.570 -0.032 0.000 2.315 729 I HA -0.160 4.011 4.170 0.002 0.000 0.248 729 I C 2.786 178.926 176.117 0.038 0.000 1.117 729 I CA 1.045 62.390 61.300 0.075 0.000 1.404 729 I CB -0.272 37.782 38.000 0.090 0.000 1.071 729 I HN 0.180 nan 8.210 nan 0.000 0.419 730 Q N 1.310 121.078 119.800 -0.053 0.000 2.084 730 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 730 Q C 2.165 178.076 176.000 -0.147 0.000 0.978 730 Q CA 2.180 57.956 55.803 -0.045 0.000 0.844 730 Q CB -0.278 28.448 28.738 -0.020 0.000 0.898 730 Q HN 0.481 nan 8.270 nan 0.000 0.426 731 A N 0.284 122.875 122.820 -0.382 0.000 1.902 731 A HA -0.047 4.274 4.320 0.002 0.000 0.217 731 A C 2.301 179.709 177.584 -0.293 0.000 1.181 731 A CA 1.860 53.658 52.037 -0.397 0.000 0.623 731 A CB -1.207 17.340 19.000 -0.754 0.000 0.818 731 A HN 0.519 nan 8.150 nan 0.000 0.443 732 A N -0.020 122.602 122.820 -0.331 0.000 1.908 732 A HA 0.110 4.431 4.320 0.002 0.000 0.218 732 A C 2.524 180.012 177.584 -0.161 0.000 1.181 732 A CA 2.252 54.085 52.037 -0.339 0.000 0.627 732 A CB -1.106 17.517 19.000 -0.628 0.000 0.818 732 A HN 1.124 nan 8.150 nan 0.000 0.445 733 A N -0.483 122.327 122.820 -0.016 0.000 1.908 733 A HA 0.049 4.370 4.320 0.002 0.000 0.218 733 A C 2.421 179.908 177.584 -0.162 0.000 1.181 733 A CA 2.042 53.982 52.037 -0.160 0.000 0.627 733 A CB -1.461 17.525 19.000 -0.024 0.000 0.818 733 A HN 0.839 nan 8.150 nan 0.000 0.445 734 G N -0.649 108.080 108.800 -0.118 0.000 2.448 734 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 734 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 734 G C 1.636 176.472 174.900 -0.107 0.000 1.127 734 G CA 1.915 46.959 45.100 -0.094 0.000 0.766 734 G HN 0.761 nan 8.290 nan 0.000 0.552 735 T N -0.979 113.485 114.554 -0.151 0.000 3.035 735 T HA 0.149 4.500 4.350 0.002 0.000 0.268 735 T C 2.198 176.807 174.700 -0.151 0.000 1.109 735 T CA 0.525 62.538 62.100 -0.145 0.000 1.119 735 T CB -0.127 68.634 68.868 -0.179 0.000 0.900 735 T HN 0.224 nan 8.240 nan 0.000 0.503 736 L N -0.501 120.609 121.223 -0.189 0.000 2.446 736 L HA 0.275 4.616 4.340 0.002 0.000 0.219 736 L C 1.185 178.059 176.870 0.006 0.000 1.116 736 L CA 0.086 54.814 54.840 -0.186 0.000 0.844 736 L CB -0.196 41.675 42.059 -0.315 0.000 0.970 736 L HN 0.127 nan 8.230 nan 0.000 0.457 737 K N 0.766 121.151 120.400 -0.025 0.000 2.355 737 K HA -0.074 4.247 4.320 0.002 0.000 0.270 737 K C 0.961 177.578 176.600 0.028 0.000 1.003 737 K CA 0.030 56.321 56.287 0.007 0.000 0.957 737 K CB 0.991 33.483 32.500 -0.014 0.000 0.939 737 K HN 0.021 nan 8.250 nan 0.000 0.482 738 E N 1.229 121.446 120.200 0.028 0.000 2.112 738 E HA -0.069 4.282 4.350 0.002 0.000 0.190 738 E C -0.014 176.592 176.600 0.010 0.000 0.979 738 E CA 0.659 57.072 56.400 0.021 0.000 0.814 738 E CB 0.504 30.209 29.700 0.008 0.000 0.762 738 E HN 0.318 nan 8.360 nan 0.000 0.460 739 V N 0.000 119.917 119.914 0.006 0.000 2.409 739 V HA 0.000 4.121 4.120 0.002 0.000 0.244 739 V CA 0.000 62.301 62.300 0.003 0.000 1.235 739 V CB 0.000 31.824 31.823 0.002 0.000 1.184 739 V HN 0.000 nan 8.190 nan 0.000 0.556