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 3fee_1_A DATA FIRST_RESID 46 DATA SEQUENCE SIRWKLVSEM KAENIKSFLR SFTKLPHLAG TEQNFLLAKK IQTQWKKFGL DATA SEQUENCE DSAKLVHYDV LLSYPNETNA NYISIVDEHE TEIFKTSXLE PPPDGYENVT 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 RYTKNXXXDK 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 0.000 174.623 174.600 0.038 0.000 1.055 46 S CA 0.000 58.223 58.200 0.038 0.000 1.107 46 S CB 0.000 63.211 63.200 0.018 0.000 0.593 47 I N 3.050 123.591 120.570 -0.048 0.000 2.252 47 I HA -0.054 4.117 4.170 0.002 0.000 0.245 47 I C 2.551 178.344 176.117 -0.540 0.000 1.102 47 I CA 1.556 62.706 61.300 -0.250 0.000 1.385 47 I CB -1.083 36.791 38.000 -0.209 0.000 1.064 47 I HN 0.405 nan 8.210 nan 0.000 0.414 48 R N 0.091 120.236 120.500 -0.592 0.000 2.091 48 R HA -0.257 4.084 4.340 0.002 0.000 0.238 48 R C 2.419 178.530 176.300 -0.315 0.000 1.136 48 R CA 2.090 57.791 56.100 -0.665 0.000 0.959 48 R CB -0.531 29.595 30.300 -0.291 0.000 0.856 48 R HN 0.412 nan 8.270 nan 0.000 0.437 49 W N 1.622 122.755 121.300 -0.278 0.000 2.358 49 W HA -0.150 4.512 4.660 0.002 0.000 0.303 49 W C 1.659 178.043 176.519 -0.225 0.000 1.208 49 W CA 1.627 58.852 57.345 -0.199 0.000 1.274 49 W CB 0.067 29.448 29.460 -0.130 0.000 1.138 49 W HN -0.007 nan 8.180 nan 0.000 0.515 50 K N -0.107 120.248 120.400 -0.075 0.000 2.097 50 K HA -0.209 4.113 4.320 0.002 0.000 0.206 50 K C 1.939 178.248 176.600 -0.486 0.000 1.049 50 K CA 1.607 57.719 56.287 -0.292 0.000 0.933 50 K CB -0.753 31.685 32.500 -0.103 0.000 0.717 50 K HN 0.185 nan 8.250 nan 0.000 0.442 51 L N 0.816 121.718 121.223 -0.535 0.000 2.017 51 L HA -0.180 4.162 4.340 0.002 0.000 0.208 51 L C 2.009 178.564 176.870 -0.525 0.000 1.073 51 L CA 1.556 56.030 54.840 -0.610 0.000 0.745 51 L CB -0.292 41.300 42.059 -0.779 0.000 0.894 51 L HN -0.091 nan 8.230 nan 0.000 0.432 52 V N -1.035 118.580 119.914 -0.499 0.000 2.358 52 V HA -0.207 3.914 4.120 0.002 0.000 0.246 52 V C 2.480 178.291 176.094 -0.472 0.000 1.047 52 V CA 1.875 63.925 62.300 -0.416 0.000 1.035 52 V CB -0.386 31.234 31.823 -0.338 0.000 0.658 52 V HN 0.505 nan 8.190 nan 0.000 0.452 53 S N -0.502 114.766 115.700 -0.719 0.000 2.453 53 S HA -0.143 4.329 4.470 0.002 0.000 0.231 53 S C 1.924 176.225 174.600 -0.498 0.000 1.005 53 S CA 1.103 58.853 58.200 -0.750 0.000 0.949 53 S CB -0.147 62.193 63.200 -1.433 0.000 0.774 53 S HN 0.655 nan 8.310 nan 0.000 0.510 54 E N 1.479 121.409 120.200 -0.450 0.000 2.208 54 E HA 0.048 4.400 4.350 0.002 0.000 0.193 54 E C 0.445 176.898 176.600 -0.246 0.000 0.988 54 E CA 0.500 56.712 56.400 -0.314 0.000 0.828 54 E CB -0.242 29.277 29.700 -0.301 0.000 0.763 54 E HN 0.460 nan 8.360 nan 0.000 0.478 55 M N 1.455 120.904 119.600 -0.251 0.000 2.245 55 M HA 0.130 4.612 4.480 0.002 0.000 0.344 55 M C -0.236 175.984 176.300 -0.133 0.000 1.170 55 M CA 0.394 55.591 55.300 -0.172 0.000 1.135 55 M CB 0.707 33.210 32.600 -0.161 0.000 1.574 55 M HN -0.249 nan 8.290 nan 0.000 0.452 56 K N 1.449 121.796 120.400 -0.088 0.000 2.378 56 K HA 0.470 4.791 4.320 0.002 0.000 0.252 56 K C 0.248 176.827 176.600 -0.036 0.000 0.931 56 K CA -0.408 55.833 56.287 -0.076 0.000 0.794 56 K CB 1.763 34.207 32.500 -0.093 0.000 1.181 56 K HN 0.754 nan 8.250 nan 0.000 0.425 57 A N 1.768 124.578 122.820 -0.017 0.000 1.908 57 A HA -0.221 4.101 4.320 0.002 0.000 0.218 57 A C 1.909 179.471 177.584 -0.037 0.000 1.181 57 A CA 2.164 54.228 52.037 0.045 0.000 0.627 57 A CB -0.239 18.805 19.000 0.073 0.000 0.818 57 A HN 0.786 nan 8.150 nan 0.000 0.445 58 E N 0.440 120.581 120.200 -0.099 0.000 2.204 58 E HA -0.133 4.219 4.350 0.002 0.000 0.194 58 E C 1.671 178.129 176.600 -0.237 0.000 0.989 58 E CA 1.388 57.677 56.400 -0.186 0.000 0.824 58 E CB -0.200 29.410 29.700 -0.150 0.000 0.756 58 E HN 0.593 nan 8.360 nan 0.000 0.477 59 N N -0.033 118.554 118.700 -0.187 0.000 2.171 59 N HA -0.054 4.687 4.740 0.002 0.000 0.184 59 N C 1.818 177.228 175.510 -0.166 0.000 1.021 59 N CA 1.060 53.951 53.050 -0.265 0.000 0.854 59 N CB -0.168 38.219 38.487 -0.166 0.000 0.994 59 N HN 0.274 nan 8.380 nan 0.000 0.426 60 I N 1.309 121.904 120.570 0.042 0.000 2.208 60 I HA -0.265 3.907 4.170 0.002 0.000 0.245 60 I C 2.435 178.584 176.117 0.052 0.000 1.097 60 I CA 1.104 62.532 61.300 0.213 0.000 1.363 60 I CB -0.160 38.000 38.000 0.266 0.000 1.051 60 I HN 0.135 nan 8.210 nan 0.000 0.413 61 K N 1.102 121.284 120.400 -0.364 0.000 2.026 61 K HA -0.198 4.124 4.320 0.002 0.000 0.208 61 K C 2.341 178.757 176.600 -0.307 0.000 1.048 61 K CA 2.033 57.850 56.287 -0.784 0.000 0.929 61 K CB -0.042 31.721 32.500 -1.229 0.000 0.713 61 K HN 0.393 nan 8.250 nan 0.000 0.439 62 S N 0.013 115.500 115.700 -0.355 0.000 2.383 62 S HA -0.119 4.353 4.470 0.002 0.000 0.227 62 S C 1.877 176.230 174.600 -0.412 0.000 1.026 62 S CA 0.823 58.785 58.200 -0.396 0.000 0.981 62 S CB -0.647 62.285 63.200 -0.447 0.000 0.818 62 S HN 0.207 nan 8.310 nan 0.000 0.472 63 F N 1.707 121.479 119.950 -0.296 0.000 2.095 63 F HA 0.054 4.582 4.527 0.002 0.000 0.298 63 F C 2.239 177.703 175.800 -0.559 0.000 1.104 63 F CA 0.550 58.238 58.000 -0.519 0.000 1.232 63 F CB -1.044 37.831 39.000 -0.208 0.000 0.987 63 F HN 0.214 nan 8.300 nan 0.000 0.475 64 L N 0.406 121.673 121.223 0.073 0.000 2.046 64 L HA -0.177 4.164 4.340 0.002 0.000 0.208 64 L C 2.554 179.483 176.870 0.100 0.000 1.077 64 L CA 1.675 56.661 54.840 0.244 0.000 0.747 64 L CB -0.714 41.644 42.059 0.500 0.000 0.896 64 L HN 0.002 nan 8.230 nan 0.000 0.432 65 R N -0.050 120.333 120.500 -0.195 0.000 2.091 65 R HA -0.155 4.186 4.340 0.002 0.000 0.238 65 R C 2.465 178.561 176.300 -0.340 0.000 1.136 65 R CA 1.943 57.649 56.100 -0.658 0.000 0.959 65 R CB -0.945 28.767 30.300 -0.981 0.000 0.856 65 R HN 0.666 nan 8.270 nan 0.000 0.437 66 S N -1.108 114.374 115.700 -0.363 0.000 2.447 66 S HA -0.046 4.425 4.470 0.002 0.000 0.233 66 S C 1.164 175.713 174.600 -0.084 0.000 1.006 66 S CA 0.622 58.642 58.200 -0.301 0.000 0.957 66 S CB -0.258 62.681 63.200 -0.434 0.000 0.773 66 S HN 0.293 nan 8.310 nan 0.000 0.507 67 F N 2.358 122.316 119.950 0.013 0.000 2.695 67 F HA 0.328 4.856 4.527 0.002 0.000 0.303 67 F C 1.743 177.554 175.800 0.019 0.000 1.091 67 F CA -0.190 57.788 58.000 -0.035 0.000 1.300 67 F CB -0.243 38.724 39.000 -0.056 0.000 1.071 67 F HN 0.416 nan 8.300 nan 0.000 0.578 68 T N -4.795 109.926 114.554 0.278 0.000 3.145 68 T HA 0.182 4.533 4.350 0.002 0.000 0.281 68 T C 1.339 176.244 174.700 0.341 0.000 1.003 68 T CA -0.250 62.073 62.100 0.372 0.000 0.901 68 T CB 0.003 69.095 68.868 0.373 0.000 1.112 68 T HN 0.043 nan 8.240 nan 0.000 0.535 69 K N 0.694 121.259 120.400 0.275 0.000 2.217 69 K HA 0.275 4.597 4.320 0.002 0.000 0.202 69 K C 0.390 177.273 176.600 0.472 0.000 1.051 69 K CA 0.667 57.126 56.287 0.287 0.000 0.952 69 K CB 0.086 32.671 32.500 0.141 0.000 0.736 69 K HN 0.395 nan 8.250 nan 0.000 0.453 70 L N 0.492 122.022 121.223 0.511 0.000 2.350 70 L HA 0.397 4.738 4.340 0.002 0.000 0.260 70 L C -2.610 174.530 176.870 0.449 0.000 1.015 70 L CA -2.794 52.352 54.840 0.510 0.000 0.821 70 L CB 1.887 44.117 42.059 0.286 0.000 1.370 70 L HN -0.263 nan 8.230 nan 0.000 0.416 71 P HA 0.112 nan 4.420 nan 0.000 0.269 71 P C -1.236 176.139 177.300 0.126 0.000 1.215 71 P CA 0.078 63.106 63.100 -0.119 0.000 0.780 71 P CB 0.189 31.737 31.700 -0.252 0.000 0.898 72 H N -0.441 118.628 119.070 -0.002 0.000 2.597 72 H HA 0.463 5.020 4.556 0.002 0.000 0.225 72 H C -0.624 174.721 175.328 0.028 0.000 1.422 72 H CA -0.953 55.114 56.048 0.030 0.000 1.335 72 H CB -0.724 29.062 29.762 0.040 0.000 1.783 72 H HN 0.097 nan 8.280 nan 0.000 0.513 73 L N 1.921 123.150 121.223 0.010 0.000 2.456 73 L HA 0.498 4.839 4.340 0.002 0.000 0.272 73 L C 0.515 177.457 176.870 0.120 0.000 1.189 73 L CA 0.007 54.869 54.840 0.036 0.000 0.846 73 L CB 0.258 42.403 42.059 0.144 0.000 1.111 73 L HN 0.683 nan 8.230 nan 0.000 0.475 74 A N 3.728 126.624 122.820 0.127 0.000 2.540 74 A HA 0.444 4.766 4.320 0.002 0.000 0.239 74 A C 1.325 178.957 177.584 0.080 0.000 1.061 74 A CA 0.418 52.514 52.037 0.097 0.000 0.758 74 A CB -0.658 18.366 19.000 0.039 0.000 0.991 74 A HN 1.930 nan 8.150 nan 0.000 0.502 75 G N 1.222 110.086 108.800 0.107 0.000 2.176 75 G HA2 -0.161 3.801 3.960 0.002 0.000 0.253 75 G HA3 -0.161 3.801 3.960 0.002 0.000 0.253 75 G C 0.529 175.487 174.900 0.097 0.000 0.979 75 G CA 1.183 46.349 45.100 0.111 0.000 0.641 75 G HN 2.171 nan 8.290 nan 0.000 0.530 76 T N -2.326 112.291 114.554 0.105 0.000 2.944 76 T HA 0.682 5.033 4.350 0.002 0.000 0.284 76 T C 0.994 175.753 174.700 0.098 0.000 1.010 76 T CA 0.493 62.623 62.100 0.050 0.000 1.025 76 T CB 2.332 71.222 68.868 0.037 0.000 1.079 76 T HN 0.117 nan 8.240 nan 0.000 0.516 77 E N 0.679 120.918 120.200 0.066 0.000 2.118 77 E HA -0.195 4.156 4.350 0.002 0.000 0.195 77 E C 2.125 178.810 176.600 0.141 0.000 0.992 77 E CA 1.734 58.199 56.400 0.108 0.000 0.804 77 E CB -0.420 29.318 29.700 0.063 0.000 0.741 77 E HN 0.784 nan 8.360 nan 0.000 0.458 78 Q N -0.464 119.399 119.800 0.104 0.000 2.170 78 Q HA -0.133 4.209 4.340 0.002 0.000 0.203 78 Q C 1.789 177.848 176.000 0.098 0.000 0.976 78 Q CA 1.427 57.289 55.803 0.098 0.000 0.858 78 Q CB -0.163 28.644 28.738 0.114 0.000 0.907 78 Q HN 0.223 nan 8.270 nan 0.000 0.433 79 N N -0.335 118.450 118.700 0.142 0.000 2.409 79 N HA -0.101 4.640 4.740 0.002 0.000 0.179 79 N C 1.058 176.629 175.510 0.102 0.000 1.032 79 N CA 0.388 53.520 53.050 0.136 0.000 0.898 79 N CB 0.012 38.612 38.487 0.188 0.000 0.971 79 N HN 0.185 nan 8.380 nan 0.000 0.441 80 F N 0.819 120.746 119.950 -0.038 0.000 2.128 80 F HA 0.076 4.605 4.527 0.002 0.000 0.295 80 F C 1.690 177.366 175.800 -0.206 0.000 1.100 80 F CA 1.035 58.918 58.000 -0.194 0.000 1.260 80 F CB -0.355 38.476 39.000 -0.281 0.000 1.009 80 F HN -0.012 nan 8.300 nan 0.000 0.476 81 L N -0.161 120.926 121.223 -0.226 0.000 2.079 81 L HA -0.221 4.120 4.340 0.002 0.000 0.210 81 L C 2.445 179.127 176.870 -0.314 0.000 1.081 81 L CA 1.132 55.787 54.840 -0.308 0.000 0.752 81 L CB -0.872 41.126 42.059 -0.102 0.000 0.896 81 L HN 0.304 nan 8.230 nan 0.000 0.433 82 L N 0.068 121.147 121.223 -0.240 0.000 2.093 82 L HA -0.090 4.252 4.340 0.002 0.000 0.208 82 L C 2.619 179.251 176.870 -0.397 0.000 1.085 82 L CA 1.845 56.505 54.840 -0.298 0.000 0.755 82 L CB -0.652 41.225 42.059 -0.303 0.000 0.904 82 L HN 0.122 nan 8.230 nan 0.000 0.435 83 A N -0.471 122.124 122.820 -0.375 0.000 1.883 83 A HA -0.195 4.127 4.320 0.002 0.000 0.217 83 A C 2.252 179.536 177.584 -0.499 0.000 1.186 83 A CA 1.717 53.509 52.037 -0.408 0.000 0.624 83 A CB -0.513 18.306 19.000 -0.300 0.000 0.822 83 A HN 0.371 nan 8.150 nan 0.000 0.444 84 K N 0.034 120.086 120.400 -0.579 0.000 2.032 84 K HA -0.170 4.151 4.320 0.002 0.000 0.209 84 K C 2.015 178.378 176.600 -0.396 0.000 1.048 84 K CA 1.849 57.825 56.287 -0.518 0.000 0.927 84 K CB -0.501 31.646 32.500 -0.588 0.000 0.712 84 K HN 0.649 nan 8.250 nan 0.000 0.441 85 K N 0.892 121.081 120.400 -0.352 0.000 2.032 85 K HA -0.088 4.233 4.320 0.002 0.000 0.209 85 K C 2.236 178.635 176.600 -0.335 0.000 1.048 85 K CA 1.207 57.342 56.287 -0.254 0.000 0.927 85 K CB -0.155 32.261 32.500 -0.140 0.000 0.712 85 K HN 0.013 nan 8.250 nan 0.000 0.441 86 I N 1.076 121.345 120.570 -0.501 0.000 2.208 86 I HA -0.322 3.849 4.170 0.002 0.000 0.245 86 I C 2.840 178.395 176.117 -0.936 0.000 1.097 86 I CA 1.448 62.294 61.300 -0.756 0.000 1.363 86 I CB -0.343 37.112 38.000 -0.908 0.000 1.051 86 I HN 0.440 nan 8.210 nan 0.000 0.413 87 Q N 0.521 119.886 119.800 -0.726 0.000 2.050 87 Q HA -0.218 4.124 4.340 0.002 0.000 0.202 87 Q C 2.139 177.936 176.000 -0.339 0.000 0.980 87 Q CA 2.417 57.907 55.803 -0.522 0.000 0.840 87 Q CB -0.057 28.465 28.738 -0.359 0.000 0.898 87 Q HN 0.423 nan 8.270 nan 0.000 0.424 88 T N 1.050 115.417 114.554 -0.312 0.000 2.720 88 T HA -0.198 4.154 4.350 0.002 0.000 0.268 88 T C 1.737 176.266 174.700 -0.285 0.000 1.037 88 T CA 1.701 63.663 62.100 -0.230 0.000 1.144 88 T CB -0.172 68.580 68.868 -0.192 0.000 0.864 88 T HN 0.424 nan 8.240 nan 0.000 0.444 89 Q N -0.548 119.013 119.800 -0.399 0.000 2.084 89 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 89 Q C 2.271 177.706 176.000 -0.942 0.000 0.978 89 Q CA 1.323 56.722 55.803 -0.673 0.000 0.844 89 Q CB -0.169 28.220 28.738 -0.582 0.000 0.898 89 Q HN 0.557 nan 8.270 nan 0.000 0.426 90 W N 1.495 122.376 121.300 -0.698 0.000 2.342 90 W HA -0.113 4.548 4.660 0.002 0.000 0.297 90 W C 1.912 178.250 176.519 -0.302 0.000 1.213 90 W CA 0.748 57.810 57.345 -0.472 0.000 1.251 90 W CB -0.520 28.764 29.460 -0.294 0.000 1.136 90 W HN 0.150 nan 8.180 nan 0.000 0.526 91 K N 0.270 120.656 120.400 -0.023 0.000 2.057 91 K HA -0.192 4.129 4.320 0.002 0.000 0.207 91 K C 2.014 178.599 176.600 -0.024 0.000 1.049 91 K CA 1.599 57.879 56.287 -0.012 0.000 0.931 91 K CB -0.400 32.082 32.500 -0.030 0.000 0.714 91 K HN 0.037 nan 8.250 nan 0.000 0.440 92 K N 0.482 120.816 120.400 -0.110 0.000 2.097 92 K HA -0.140 4.181 4.320 0.002 0.000 0.206 92 K C 1.695 178.374 176.600 0.132 0.000 1.049 92 K CA 1.302 57.569 56.287 -0.034 0.000 0.933 92 K CB -0.038 32.404 32.500 -0.098 0.000 0.717 92 K HN -0.029 nan 8.250 nan 0.000 0.442 93 F N 0.115 120.102 119.950 0.062 0.000 2.365 93 F HA 0.131 4.660 4.527 0.002 0.000 0.300 93 F C 1.731 177.546 175.800 0.025 0.000 1.090 93 F CA 1.061 59.086 58.000 0.041 0.000 1.408 93 F CB -0.429 38.580 39.000 0.014 0.000 1.060 93 F HN 0.390 nan 8.300 nan 0.000 0.534 94 G N -0.166 108.747 108.800 0.188 0.000 2.138 94 G HA2 -0.207 3.754 3.960 0.002 0.000 0.193 94 G HA3 -0.207 3.754 3.960 0.002 0.000 0.193 94 G C 0.002 174.953 174.900 0.084 0.000 0.998 94 G CA -0.485 44.687 45.100 0.120 0.000 0.668 94 G HN 0.150 nan 8.290 nan 0.000 0.516 95 L N 1.085 122.336 121.223 0.047 0.000 2.483 95 L HA 0.292 4.633 4.340 0.002 0.000 0.275 95 L C 1.626 178.513 176.870 0.027 0.000 1.220 95 L CA 0.617 55.449 54.840 -0.014 0.000 0.833 95 L CB 0.449 42.425 42.059 -0.139 0.000 1.102 95 L HN 0.123 nan 8.230 nan 0.000 0.490 96 D N -0.508 119.911 120.400 0.031 0.000 2.178 96 D HA -0.032 4.609 4.640 0.002 0.000 0.202 96 D C 0.446 176.775 176.300 0.048 0.000 0.974 96 D CA 1.118 55.142 54.000 0.040 0.000 0.841 96 D CB 0.187 41.010 40.800 0.038 0.000 0.953 96 D HN 0.571 nan 8.370 nan 0.000 0.478 97 S N -1.336 114.398 115.700 0.057 0.000 2.570 97 S HA 0.748 5.220 4.470 0.002 0.000 0.270 97 S C -1.342 173.328 174.600 0.116 0.000 1.149 97 S CA -0.815 57.432 58.200 0.078 0.000 0.837 97 S CB 2.831 66.081 63.200 0.083 0.000 1.124 97 S HN 0.090 nan 8.310 nan 0.000 0.465 98 A N 1.829 124.730 122.820 0.135 0.000 2.550 98 A HA 0.688 5.009 4.320 0.002 0.000 0.282 98 A C -0.967 176.686 177.584 0.114 0.000 1.071 98 A CA -0.762 51.401 52.037 0.211 0.000 0.838 98 A CB 0.753 19.912 19.000 0.265 0.000 1.361 98 A HN 0.703 nan 8.150 nan 0.000 0.408 99 K N 1.799 122.273 120.400 0.123 0.000 2.328 99 K HA 0.702 5.024 4.320 0.002 0.000 0.246 99 K C -0.978 175.676 176.600 0.090 0.000 0.955 99 K CA -0.730 55.614 56.287 0.095 0.000 0.817 99 K CB 2.442 35.016 32.500 0.123 0.000 1.208 99 K HN 0.616 nan 8.250 nan 0.000 0.432 100 L N 2.244 123.526 121.223 0.098 0.000 2.305 100 L HA 0.368 4.709 4.340 0.002 0.000 0.281 100 L C -0.485 176.513 176.870 0.214 0.000 1.085 100 L CA -0.949 53.990 54.840 0.164 0.000 0.813 100 L CB 1.090 43.280 42.059 0.219 0.000 1.157 100 L HN 0.220 nan 8.230 nan 0.000 0.436 101 V N 2.963 123.004 119.914 0.211 0.000 2.444 101 V HA 0.358 4.479 4.120 0.002 0.000 0.294 101 V C -0.142 175.936 176.094 -0.027 0.000 1.022 101 V CA -0.695 61.662 62.300 0.096 0.000 0.850 101 V CB 1.255 33.219 31.823 0.236 0.000 0.992 101 V HN 0.745 nan 8.190 nan 0.000 0.426 102 H N 3.458 122.373 119.070 -0.258 0.000 2.616 102 H HA 0.750 5.308 4.556 0.002 0.000 0.353 102 H C -1.947 172.894 175.328 -0.812 0.000 1.170 102 H CA -0.819 54.976 56.048 -0.422 0.000 1.212 102 H CB 2.055 31.568 29.762 -0.415 0.000 1.653 102 H HN 0.466 nan 8.280 nan 0.000 0.537 103 Y N -0.676 119.637 120.300 0.022 0.000 2.588 103 Y HA 0.234 4.785 4.550 0.002 0.000 0.343 103 Y C -0.633 175.250 175.900 -0.029 0.000 1.065 103 Y CA -1.073 57.025 58.100 -0.004 0.000 1.038 103 Y CB 2.029 40.482 38.460 -0.011 0.000 1.297 103 Y HN 0.580 nan 8.280 nan 0.000 0.467 104 D N 2.495 122.965 120.400 0.116 0.000 2.441 104 D HA 0.468 5.110 4.640 0.002 0.000 0.231 104 D C -0.844 175.469 176.300 0.021 0.000 1.073 104 D CA -0.063 53.952 54.000 0.026 0.000 0.850 104 D CB 1.693 42.492 40.800 -0.002 0.000 1.062 104 D HN 0.398 nan 8.370 nan 0.000 0.524 105 V N -0.413 119.505 119.914 0.007 0.000 3.074 105 V HA 0.547 4.668 4.120 0.002 0.000 0.314 105 V C -0.356 175.737 176.094 -0.001 0.000 1.117 105 V CA -1.217 61.081 62.300 -0.004 0.000 1.014 105 V CB 2.157 33.977 31.823 -0.005 0.000 1.057 105 V HN 0.247 nan 8.190 nan 0.000 0.438 106 L N 2.772 124.013 121.223 0.030 0.000 2.369 106 L HA 0.500 4.841 4.340 0.002 0.000 0.279 106 L C -0.347 176.631 176.870 0.181 0.000 1.108 106 L CA 0.689 55.588 54.840 0.098 0.000 0.852 106 L CB -0.340 41.804 42.059 0.142 0.000 1.169 106 L HN 0.687 nan 8.230 nan 0.000 0.452 107 L N 3.288 124.495 121.223 -0.026 0.000 2.260 107 L HA 0.714 5.056 4.340 0.002 0.000 0.265 107 L C -0.165 176.400 176.870 -0.509 0.000 1.015 107 L CA -0.848 53.766 54.840 -0.377 0.000 0.826 107 L CB 1.914 43.485 42.059 -0.814 0.000 1.373 107 L HN 0.597 nan 8.230 nan 0.000 0.450 108 S N -0.597 114.616 115.700 -0.812 0.000 2.572 108 S HA 0.692 5.163 4.470 0.002 0.000 0.274 108 S C -1.774 172.627 174.600 -0.332 0.000 1.150 108 S CA -0.371 57.510 58.200 -0.532 0.000 0.944 108 S CB 0.836 63.534 63.200 -0.836 0.000 1.071 108 S HN 0.389 nan 8.310 nan 0.000 0.479 109 Y N 2.085 122.415 120.300 0.051 0.000 2.588 109 Y HA 0.560 5.111 4.550 0.002 0.000 0.343 109 Y C -2.503 173.209 175.900 -0.313 0.000 1.065 109 Y CA -2.097 55.922 58.100 -0.134 0.000 1.038 109 Y CB 1.494 39.904 38.460 -0.084 0.000 1.297 109 Y HN 0.442 nan 8.280 nan 0.000 0.467 110 P HA -0.001 nan 4.420 nan 0.000 0.270 110 P C -0.650 176.608 177.300 -0.070 0.000 1.223 110 P CA -0.209 62.746 63.100 -0.241 0.000 0.785 110 P CB 0.572 32.095 31.700 -0.295 0.000 0.923 111 N N 1.626 120.319 118.700 -0.012 0.000 2.408 111 N HA 0.016 4.757 4.740 0.002 0.000 0.257 111 N C 0.539 176.050 175.510 0.003 0.000 1.064 111 N CA 0.025 53.082 53.050 0.011 0.000 0.952 111 N CB 0.383 38.897 38.487 0.046 0.000 1.093 111 N HN 0.194 nan 8.380 nan 0.000 0.490 112 E N 0.944 121.135 120.200 -0.015 0.000 2.265 112 E HA -0.128 4.223 4.350 0.002 0.000 0.196 112 E C 1.042 177.642 176.600 -0.001 0.000 0.996 112 E CA 1.471 57.862 56.400 -0.015 0.000 0.832 112 E CB 0.005 29.689 29.700 -0.028 0.000 0.756 112 E HN 0.748 nan 8.360 nan 0.000 0.491 113 T N -2.531 112.025 114.554 0.004 0.000 3.129 113 T HA 0.205 4.556 4.350 0.002 0.000 0.267 113 T C 0.327 175.038 174.700 0.019 0.000 1.018 113 T CA -0.533 61.570 62.100 0.005 0.000 0.903 113 T CB 0.010 68.875 68.868 -0.005 0.000 1.067 113 T HN -0.086 nan 8.240 nan 0.000 0.549 114 N N 1.419 120.147 118.700 0.046 0.000 2.722 114 N HA 0.484 5.225 4.740 0.002 0.000 0.242 114 N C -0.645 174.958 175.510 0.155 0.000 1.398 114 N CA -0.290 52.816 53.050 0.094 0.000 0.755 114 N CB 0.982 39.505 38.487 0.060 0.000 1.268 114 N HN 0.454 nan 8.380 nan 0.000 0.522 115 A N 1.874 124.777 122.820 0.138 0.000 2.445 115 A HA 0.325 4.646 4.320 0.002 0.000 0.242 115 A C 0.339 178.058 177.584 0.224 0.000 1.075 115 A CA -0.177 51.944 52.037 0.141 0.000 0.777 115 A CB 0.171 19.234 19.000 0.105 0.000 1.013 115 A HN 0.615 nan 8.150 nan 0.000 0.493 116 N N 0.454 119.220 118.700 0.110 0.000 2.530 116 N HA 0.559 5.300 4.740 0.002 0.000 0.277 116 N C -0.682 174.786 175.510 -0.069 0.000 1.168 116 N CA 0.448 53.450 53.050 -0.079 0.000 0.979 116 N CB 0.894 39.166 38.487 -0.360 0.000 1.141 116 N HN 0.676 nan 8.380 nan 0.000 0.459 117 Y N -1.845 118.343 120.300 -0.186 0.000 2.750 117 Y HA 0.657 5.209 4.550 0.003 0.000 0.335 117 Y C -1.670 174.181 175.900 -0.081 0.000 1.252 117 Y CA -1.284 56.730 58.100 -0.143 0.000 1.064 117 Y CB 0.605 38.995 38.460 -0.117 0.000 1.321 117 Y HN 0.209 nan 8.280 nan 0.000 0.451 118 I N 2.106 122.802 120.570 0.210 0.000 2.530 118 I HA 0.742 4.913 4.170 0.002 0.000 0.297 118 I C -0.399 175.852 176.117 0.222 0.000 1.011 118 I CA -0.253 61.155 61.300 0.180 0.000 1.107 118 I CB 2.319 40.424 38.000 0.176 0.000 1.285 118 I HN 0.854 nan 8.210 nan 0.000 0.436 119 S N 5.132 120.954 115.700 0.202 0.000 2.661 119 S HA 0.802 5.274 4.470 0.002 0.000 0.285 119 S C -0.848 173.805 174.600 0.089 0.000 1.138 119 S CA -0.824 57.437 58.200 0.101 0.000 0.855 119 S CB 1.536 64.799 63.200 0.104 0.000 1.136 119 S HN 0.365 nan 8.310 nan 0.000 0.484 120 I N 1.881 122.455 120.570 0.006 0.000 2.406 120 I HA 0.547 4.719 4.170 0.002 0.000 0.290 120 I C -0.469 175.574 176.117 -0.123 0.000 0.999 120 I CA -1.056 60.158 61.300 -0.142 0.000 1.124 120 I CB 1.946 39.585 38.000 -0.602 0.000 1.289 120 I HN 0.723 nan 8.210 nan 0.000 0.441 121 V N 1.859 121.743 119.914 -0.051 0.000 2.919 121 V HA 0.663 4.784 4.120 0.002 0.000 0.316 121 V C -0.584 175.505 176.094 -0.010 0.000 1.077 121 V CA -0.701 61.587 62.300 -0.019 0.000 0.977 121 V CB 1.849 33.685 31.823 0.023 0.000 1.039 121 V HN 0.756 nan 8.190 nan 0.000 0.441 122 D N 0.949 121.352 120.400 0.006 0.000 2.511 122 D HA 0.179 4.821 4.640 0.002 0.000 0.276 122 D C 0.876 177.138 176.300 -0.064 0.000 1.220 122 D CA 0.032 54.031 54.000 -0.003 0.000 1.077 122 D CB 0.518 41.341 40.800 0.037 0.000 1.126 122 D HN 0.833 nan 8.370 nan 0.000 0.583 123 E N -1.491 118.583 120.200 -0.209 0.000 2.482 123 E HA -0.158 4.193 4.350 0.002 0.000 0.196 123 E C 0.436 176.828 176.600 -0.346 0.000 1.047 123 E CA 0.608 56.839 56.400 -0.281 0.000 0.869 123 E CB -0.384 29.100 29.700 -0.361 0.000 0.836 123 E HN 0.430 nan 8.360 nan 0.000 0.520 124 H N 1.006 120.092 119.070 0.026 0.000 2.520 124 H HA 0.218 4.776 4.556 0.003 0.000 0.284 124 H C -0.149 175.190 175.328 0.018 0.000 1.037 124 H CA 0.340 56.400 56.048 0.019 0.000 1.168 124 H CB 0.229 29.999 29.762 0.014 0.000 1.497 124 H HN 0.311 nan 8.280 nan 0.000 0.547 125 E N 0.229 120.473 120.200 0.075 0.000 3.286 125 E HA -0.133 4.218 4.350 0.002 0.000 0.292 125 E C -0.435 176.199 176.600 0.057 0.000 0.928 125 E CA 0.582 57.017 56.400 0.058 0.000 0.982 125 E CB -1.602 28.131 29.700 0.055 0.000 1.500 125 E HN 0.278 nan 8.360 nan 0.000 0.441 126 T N 1.456 116.054 114.554 0.072 0.000 2.794 126 T HA 0.177 4.528 4.350 0.002 0.000 0.296 126 T C 0.244 174.956 174.700 0.020 0.000 0.949 126 T CA -0.211 61.918 62.100 0.048 0.000 1.101 126 T CB 0.841 69.749 68.868 0.067 0.000 0.905 126 T HN 0.064 nan 8.240 nan 0.000 0.516 127 E N 2.830 123.026 120.200 -0.006 0.000 2.328 127 E HA 0.038 4.389 4.350 0.002 0.000 0.265 127 E C 0.609 177.194 176.600 -0.026 0.000 1.057 127 E CA -0.299 56.081 56.400 -0.033 0.000 0.916 127 E CB 0.427 30.080 29.700 -0.079 0.000 0.993 127 E HN 0.451 nan 8.360 nan 0.000 0.446 128 I N 3.102 123.656 120.570 -0.025 0.000 3.265 128 I HA 0.090 4.262 4.170 0.002 0.000 0.282 128 I C 0.397 176.569 176.117 0.093 0.000 1.207 128 I CA 0.634 61.948 61.300 0.022 0.000 1.449 128 I CB -0.341 37.666 38.000 0.011 0.000 1.121 128 I HN 0.371 nan 8.210 nan 0.000 0.442 129 F N 1.349 121.202 119.950 -0.162 0.000 2.641 129 F HA 0.560 5.088 4.527 0.002 0.000 0.308 129 F C -0.910 174.821 175.800 -0.114 0.000 1.105 129 F CA -1.177 56.747 58.000 -0.128 0.000 0.964 129 F CB 1.495 40.377 39.000 -0.196 0.000 1.294 129 F HN -0.217 nan 8.300 nan 0.000 0.442 130 K N 3.361 123.090 120.400 -1.118 0.000 2.513 130 K HA 0.485 4.807 4.320 0.002 0.000 0.251 130 K C -1.059 174.930 176.600 -1.018 0.000 0.939 130 K CA -0.560 55.222 56.287 -0.842 0.000 0.793 130 K CB 1.879 34.061 32.500 -0.529 0.000 1.241 130 K HN 0.852 nan 8.250 nan 0.000 0.431 131 T N -0.198 114.008 114.554 -0.580 0.000 2.828 131 T HA 0.284 4.635 4.350 0.002 0.000 0.290 131 T C 0.341 174.965 174.700 -0.127 0.000 1.019 131 T CA -0.538 61.396 62.100 -0.278 0.000 1.031 131 T CB 1.533 70.430 68.868 0.048 0.000 1.001 131 T HN 0.389 nan 8.240 nan 0.000 0.531 135 E N 2.244 122.474 120.200 0.049 0.000 2.207 135 E HA 0.641 4.993 4.350 0.002 0.000 0.270 135 E C -2.457 174.185 176.600 0.070 0.000 0.927 135 E CA -1.658 54.783 56.400 0.068 0.000 0.799 135 E CB 1.199 30.948 29.700 0.081 0.000 1.172 135 E HN 0.336 nan 8.360 nan 0.000 0.404 136 P HA 0.292 nan 4.420 nan 0.000 0.272 136 P C -2.523 174.854 177.300 0.128 0.000 1.230 136 P CA -1.139 62.029 63.100 0.114 0.000 0.788 136 P CB -0.512 31.269 31.700 0.134 0.000 0.949 137 P HA 0.220 nan 4.420 nan 0.000 0.271 137 P C -2.344 175.116 177.300 0.266 0.000 1.233 137 P CA -1.000 62.218 63.100 0.197 0.000 0.789 137 P CB -1.213 30.654 31.700 0.278 0.000 0.951 138 P HA 0.038 nan 4.420 nan 0.000 0.270 138 P C -0.562 177.043 177.300 0.508 0.000 1.223 138 P CA 0.128 63.508 63.100 0.467 0.000 0.785 138 P CB 0.135 32.080 31.700 0.408 0.000 0.923 139 D N 0.786 121.471 120.400 0.474 0.000 2.583 139 D HA 0.161 4.802 4.640 0.002 0.000 0.232 139 D C 1.621 178.090 176.300 0.282 0.000 1.128 139 D CA 2.048 56.240 54.000 0.320 0.000 0.859 139 D CB -0.092 40.855 40.800 0.245 0.000 1.169 139 D HN 0.707 nan 8.370 nan 0.000 0.481 140 G N 2.212 111.074 108.800 0.105 0.000 2.213 140 G HA2 -0.321 3.641 3.960 0.002 0.000 0.236 140 G HA3 -0.321 3.641 3.960 0.002 0.000 0.236 140 G C 0.484 175.164 174.900 -0.367 0.000 0.991 140 G CA -0.152 44.858 45.100 -0.150 0.000 0.629 140 G HN 0.506 nan 8.290 nan 0.000 0.517 141 Y N 0.972 121.322 120.300 0.084 0.000 2.681 141 Y HA 0.464 5.016 4.550 0.003 0.000 0.267 141 Y C 1.830 177.811 175.900 0.134 0.000 1.166 141 Y CA 0.276 58.436 58.100 0.100 0.000 1.209 141 Y CB 0.526 39.050 38.460 0.107 0.000 1.161 141 Y HN 0.254 nan 8.280 nan 0.000 0.534 142 E N 0.777 121.082 120.200 0.175 0.000 2.160 142 E HA -0.198 4.153 4.350 0.002 0.000 0.195 142 E C 1.495 178.172 176.600 0.130 0.000 0.991 142 E CA 1.474 57.963 56.400 0.148 0.000 0.810 142 E CB -0.179 29.581 29.700 0.100 0.000 0.742 142 E HN 0.518 nan 8.360 nan 0.000 0.466 143 N N -0.098 118.671 118.700 0.115 0.000 2.383 143 N HA -0.023 4.718 4.740 0.002 0.000 0.192 143 N C -0.362 175.225 175.510 0.127 0.000 1.141 143 N CA 0.022 53.131 53.050 0.098 0.000 0.851 143 N CB 0.090 38.617 38.487 0.066 0.000 0.976 143 N HN -0.095 nan 8.380 nan 0.000 0.465 144 V N 1.605 121.634 119.914 0.191 0.000 2.455 144 V HA 0.151 4.272 4.120 0.002 0.000 0.273 144 V C 1.246 177.424 176.094 0.141 0.000 1.045 144 V CA 0.230 62.657 62.300 0.212 0.000 0.976 144 V CB 0.968 33.011 31.823 0.366 0.000 0.993 144 V HN 0.510 nan 8.190 nan 0.000 0.475 145 T N -0.316 114.296 114.554 0.097 0.000 3.001 145 T HA 0.040 4.391 4.350 0.002 0.000 0.251 145 T C 0.814 175.536 174.700 0.036 0.000 1.040 145 T CA 0.178 62.315 62.100 0.062 0.000 0.985 145 T CB -0.091 68.806 68.868 0.048 0.000 1.011 145 T HN 0.636 nan 8.240 nan 0.000 0.509 146 N N 1.422 120.139 118.700 0.028 0.000 2.401 146 N HA 0.219 4.960 4.740 0.002 0.000 0.264 146 N C -0.349 175.149 175.510 -0.020 0.000 1.238 146 N CA -0.584 52.467 53.050 0.002 0.000 0.889 146 N CB -0.419 38.069 38.487 0.001 0.000 1.196 146 N HN 0.404 nan 8.380 nan 0.000 0.511 147 I N 0.811 121.363 120.570 -0.030 0.000 2.618 147 I HA -0.012 4.159 4.170 0.002 0.000 0.284 147 I C 0.509 176.614 176.117 -0.020 0.000 1.146 147 I CA -0.423 60.833 61.300 -0.073 0.000 1.425 147 I CB 1.177 39.121 38.000 -0.094 0.000 1.383 147 I HN -0.079 nan 8.210 nan 0.000 0.562 148 V N 9.814 129.740 119.914 0.020 0.000 2.555 148 V HA 0.242 4.363 4.120 0.002 0.000 0.286 148 V C -1.663 174.474 176.094 0.072 0.000 1.044 148 V CA -1.443 60.905 62.300 0.079 0.000 1.026 148 V CB 1.120 33.084 31.823 0.236 0.000 0.981 148 V HN 0.611 nan 8.190 nan 0.000 0.480 149 P HA 0.306 nan 4.420 nan 0.000 0.273 149 P C -2.855 174.520 177.300 0.124 0.000 1.250 149 P CA -1.792 61.343 63.100 0.059 0.000 0.793 149 P CB -0.221 31.514 31.700 0.057 0.000 1.011 150 P HA 0.127 nan 4.420 nan 0.000 0.268 150 P C -0.935 176.450 177.300 0.143 0.000 1.204 150 P CA 0.819 63.931 63.100 0.021 0.000 0.768 150 P CB -0.128 31.532 31.700 -0.068 0.000 0.842 151 Y N -0.447 119.717 120.300 -0.226 0.000 2.741 151 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 151 Y C -1.714 174.028 175.900 -0.263 0.000 1.226 151 Y CA -1.573 56.441 58.100 -0.143 0.000 1.072 151 Y CB 0.546 39.015 38.460 0.015 0.000 1.331 151 Y HN 0.167 nan 8.280 nan 0.000 0.453 152 N N 1.251 119.815 118.700 -0.226 0.000 2.511 152 N HA 0.670 5.411 4.740 0.002 0.000 0.249 152 N C -0.845 174.469 175.510 -0.327 0.000 0.971 152 N CA -0.604 52.206 53.050 -0.400 0.000 0.938 152 N CB 1.795 40.173 38.487 -0.182 0.000 1.131 152 N HN 0.958 nan 8.380 nan 0.000 0.505 153 A N 2.030 124.474 122.820 -0.628 0.000 2.540 153 A HA 0.189 4.510 4.320 0.002 0.000 0.239 153 A C 0.146 177.729 177.584 -0.002 0.000 1.061 153 A CA 0.434 52.283 52.037 -0.314 0.000 0.758 153 A CB -0.607 18.187 19.000 -0.343 0.000 0.991 153 A HN 0.861 nan 8.150 nan 0.000 0.502 154 F N 0.150 120.164 119.950 0.107 0.000 2.699 154 F HA -0.209 4.319 4.527 0.002 0.000 0.343 154 F C 1.200 177.013 175.800 0.022 0.000 0.633 154 F CA 0.945 58.985 58.000 0.066 0.000 1.365 154 F CB -2.104 36.931 39.000 0.058 0.000 1.795 154 F HN 0.702 nan 8.300 nan 0.000 0.304 155 S N 1.006 116.782 115.700 0.127 0.000 2.554 155 S HA 0.486 4.957 4.470 0.002 0.000 0.290 155 S C 0.789 175.404 174.600 0.025 0.000 1.309 155 S CA -0.017 58.215 58.200 0.054 0.000 1.047 155 S CB 0.641 63.859 63.200 0.030 0.000 0.828 155 S HN 0.842 nan 8.310 nan 0.000 0.509 156 A N 4.133 126.945 122.820 -0.014 0.000 2.448 156 A HA 0.271 4.592 4.320 0.002 0.000 0.239 156 A C 0.398 177.892 177.584 -0.150 0.000 1.080 156 A CA -0.131 51.874 52.037 -0.054 0.000 0.779 156 A CB 0.048 19.013 19.000 -0.059 0.000 1.026 156 A HN 0.908 nan 8.150 nan 0.000 0.499 157 Q N -0.473 119.206 119.800 -0.202 0.000 2.259 157 Q HA 0.545 4.886 4.340 0.002 0.000 0.249 157 Q C 0.244 175.950 176.000 -0.490 0.000 0.914 157 Q CA 0.379 55.904 55.803 -0.463 0.000 0.904 157 Q CB 1.590 30.128 28.738 -0.333 0.000 1.213 157 Q HN 1.100 nan 8.270 nan 0.000 0.428 158 G N 0.962 109.270 108.800 -0.820 0.000 2.316 158 G HA2 0.327 4.288 3.960 0.002 0.000 0.296 158 G HA3 0.327 4.288 3.960 0.002 0.000 0.296 158 G C -1.082 173.593 174.900 -0.376 0.000 1.399 158 G CA -0.869 43.967 45.100 -0.441 0.000 0.833 158 G HN 0.584 nan 8.290 nan 0.000 0.565 159 M N 0.050 119.593 119.600 -0.095 0.000 3.124 159 M HA 0.396 4.877 4.480 0.002 0.000 0.298 159 M C -2.718 173.585 176.300 0.006 0.000 1.403 159 M CA -1.525 53.768 55.300 -0.011 0.000 0.651 159 M CB 1.132 33.807 32.600 0.125 0.000 1.412 159 M HN 0.281 nan 8.290 nan 0.000 0.477 160 P HA 0.180 nan 4.420 nan 0.000 0.272 160 P C -1.171 176.143 177.300 0.023 0.000 1.223 160 P CA 0.407 63.507 63.100 -0.000 0.000 0.784 160 P CB 1.142 32.835 31.700 -0.013 0.000 0.923 161 E N 0.431 120.651 120.200 0.033 0.000 2.292 161 E HA 0.619 4.971 4.350 0.002 0.000 0.272 161 E C -0.924 175.701 176.600 0.040 0.000 0.881 161 E CA -0.794 55.634 56.400 0.047 0.000 0.754 161 E CB 1.658 31.390 29.700 0.053 0.000 1.201 161 E HN 0.693 nan 8.360 nan 0.000 0.425 162 G N 2.586 111.414 108.800 0.046 0.000 2.428 162 G HA2 0.154 4.116 3.960 0.002 0.000 0.304 162 G HA3 0.154 4.116 3.960 0.002 0.000 0.304 162 G C -1.432 173.480 174.900 0.021 0.000 1.303 162 G CA -0.777 44.342 45.100 0.031 0.000 0.825 162 G HN 0.501 nan 8.290 nan 0.000 0.484 163 D N -0.179 120.213 120.400 -0.013 0.000 2.339 163 D HA 0.444 5.086 4.640 0.002 0.000 0.245 163 D C -0.226 176.023 176.300 -0.085 0.000 1.115 163 D CA -0.019 53.929 54.000 -0.086 0.000 0.917 163 D CB 2.271 43.017 40.800 -0.090 0.000 1.192 163 D HN 0.240 nan 8.370 nan 0.000 0.428 164 L N 1.753 122.859 121.223 -0.195 0.000 2.325 164 L HA 0.391 4.732 4.340 0.002 0.000 0.279 164 L C -0.934 175.895 176.870 -0.068 0.000 1.054 164 L CA -0.382 54.399 54.840 -0.098 0.000 0.804 164 L CB 1.605 43.602 42.059 -0.104 0.000 1.200 164 L HN 0.087 nan 8.230 nan 0.000 0.436 165 V N 4.662 124.599 119.914 0.038 0.000 2.686 165 V HA 0.271 4.392 4.120 0.002 0.000 0.306 165 V C -1.247 174.952 176.094 0.174 0.000 1.065 165 V CA -0.734 61.622 62.300 0.092 0.000 0.894 165 V CB 1.564 33.441 31.823 0.090 0.000 1.004 165 V HN 0.629 nan 8.190 nan 0.000 0.424 166 Y N 5.406 125.762 120.300 0.093 0.000 2.336 166 Y HA 0.514 5.066 4.550 0.002 0.000 0.335 166 Y C 0.628 176.635 175.900 0.180 0.000 1.046 166 Y CA -0.478 57.702 58.100 0.133 0.000 1.198 166 Y CB 1.734 40.293 38.460 0.165 0.000 1.182 166 Y HN 0.436 nan 8.280 nan 0.000 0.502 167 V N 3.123 122.736 119.914 -0.503 0.000 2.988 167 V HA 0.324 4.445 4.120 0.002 0.000 0.356 167 V C 0.568 176.046 176.094 -1.028 0.000 1.380 167 V CA 0.135 62.096 62.300 -0.565 0.000 1.184 167 V CB -1.216 30.302 31.823 -0.508 0.000 1.204 167 V HN 0.987 nan 8.190 nan 0.000 0.530 168 N N 1.506 119.213 118.700 -1.656 0.000 1.222 168 N HA -0.338 4.403 4.740 0.002 0.000 0.134 168 N C 0.281 175.255 175.510 -0.893 0.000 0.787 168 N CA 2.634 54.791 53.050 -1.487 0.000 0.929 168 N CB -1.327 35.884 38.487 -2.126 0.000 1.170 168 N HN 0.464 nan 8.380 nan 0.000 0.541 169 Y N 1.252 121.210 120.300 -0.571 0.000 2.461 169 Y HA 0.506 5.058 4.550 0.002 0.000 0.277 169 Y C 1.552 177.295 175.900 -0.262 0.000 1.182 169 Y CA 0.974 58.886 58.100 -0.314 0.000 1.276 169 Y CB -0.432 37.890 38.460 -0.231 0.000 1.087 169 Y HN 0.632 nan 8.280 nan 0.000 0.519 170 A N 0.322 122.979 122.820 -0.272 0.000 2.832 170 A HA -0.303 4.018 4.320 0.002 0.000 0.280 170 A C 0.742 178.378 177.584 0.087 0.000 1.464 170 A CA 0.702 52.652 52.037 -0.146 0.000 0.804 170 A CB -2.068 16.991 19.000 0.098 0.000 1.020 170 A HN 0.527 nan 8.150 nan 0.000 0.563 171 R N -1.006 119.484 120.500 -0.018 0.000 2.637 171 R HA 0.427 4.768 4.340 0.002 0.000 0.269 171 R C 1.700 178.057 176.300 0.095 0.000 1.089 171 R CA 0.112 56.238 56.100 0.043 0.000 1.177 171 R CB 0.115 30.405 30.300 -0.016 0.000 1.091 171 R HN 0.349 nan 8.270 nan 0.000 0.540 172 T N 1.553 116.133 114.554 0.043 0.000 2.665 172 T HA -0.202 4.149 4.350 0.002 0.000 0.268 172 T C 1.598 176.089 174.700 -0.348 0.000 1.035 172 T CA 1.983 64.001 62.100 -0.137 0.000 1.151 172 T CB -0.176 68.599 68.868 -0.156 0.000 0.862 172 T HN 0.706 nan 8.240 nan 0.000 0.438 173 E N 1.460 121.564 120.200 -0.160 0.000 2.204 173 E HA -0.170 4.182 4.350 0.002 0.000 0.194 173 E C 1.354 178.034 176.600 0.133 0.000 0.989 173 E CA 1.156 57.571 56.400 0.024 0.000 0.824 173 E CB -0.358 29.412 29.700 0.116 0.000 0.756 173 E HN 0.450 nan 8.360 nan 0.000 0.477 174 D N 0.563 120.985 120.400 0.036 0.000 2.117 174 D HA -0.075 4.567 4.640 0.002 0.000 0.198 174 D C 1.881 178.219 176.300 0.064 0.000 0.982 174 D CA 0.891 54.907 54.000 0.028 0.000 0.828 174 D CB -0.494 40.083 40.800 -0.372 0.000 0.967 174 D HN 0.243 nan 8.370 nan 0.000 0.464 175 F N 0.204 120.219 119.950 0.109 0.000 2.186 175 F HA -0.118 4.411 4.527 0.003 0.000 0.299 175 F C 2.230 178.189 175.800 0.265 0.000 1.090 175 F CA 0.380 58.466 58.000 0.143 0.000 1.307 175 F CB -0.204 38.835 39.000 0.064 0.000 1.019 175 F HN -0.140 nan 8.300 nan 0.000 0.489 176 F N 0.967 121.095 119.950 0.297 0.000 2.095 176 F HA -0.216 4.312 4.527 0.002 0.000 0.298 176 F C 2.429 178.320 175.800 0.151 0.000 1.104 176 F CA 1.248 59.364 58.000 0.195 0.000 1.232 176 F CB -1.277 37.819 39.000 0.159 0.000 0.987 176 F HN -0.078 nan 8.300 nan 0.000 0.475 177 K N 0.393 121.016 120.400 0.373 0.000 2.063 177 K HA -0.183 4.138 4.320 0.002 0.000 0.208 177 K C 2.181 178.859 176.600 0.130 0.000 1.048 177 K CA 1.208 57.627 56.287 0.221 0.000 0.928 177 K CB -0.335 32.316 32.500 0.251 0.000 0.713 177 K HN 0.220 nan 8.250 nan 0.000 0.442 178 L N 0.531 121.857 121.223 0.172 0.000 2.017 178 L HA -0.203 4.138 4.340 0.002 0.000 0.208 178 L C 2.653 179.591 176.870 0.114 0.000 1.073 178 L CA 1.708 56.612 54.840 0.107 0.000 0.745 178 L CB -0.376 41.781 42.059 0.162 0.000 0.894 178 L HN 0.351 nan 8.230 nan 0.000 0.432 179 E N -0.006 120.301 120.200 0.179 0.000 2.112 179 E HA -0.143 4.208 4.350 0.002 0.000 0.190 179 E C 2.271 178.924 176.600 0.089 0.000 0.979 179 E CA 0.715 57.200 56.400 0.142 0.000 0.814 179 E CB 0.226 30.038 29.700 0.188 0.000 0.762 179 E HN 0.371 nan 8.360 nan 0.000 0.460 180 R N -0.473 120.081 120.500 0.091 0.000 2.223 180 R HA 0.103 4.445 4.340 0.002 0.000 0.198 180 R C 1.561 177.872 176.300 0.019 0.000 0.984 180 R CA 0.759 56.881 56.100 0.036 0.000 1.018 180 R CB 0.354 30.658 30.300 0.006 0.000 0.945 180 R HN 0.142 nan 8.270 nan 0.000 0.479 181 E N -0.600 119.613 120.200 0.022 0.000 2.414 181 E HA 0.150 4.502 4.350 0.002 0.000 0.208 181 E C 1.335 177.916 176.600 -0.031 0.000 0.820 181 E CA 0.174 56.569 56.400 -0.007 0.000 1.143 181 E CB 0.517 30.210 29.700 -0.011 0.000 1.150 181 E HN 0.105 nan 8.360 nan 0.000 0.540 182 M N -0.227 119.350 119.600 -0.039 0.000 2.441 182 M HA 0.232 4.713 4.480 0.002 0.000 0.244 182 M C 0.980 177.256 176.300 -0.039 0.000 1.122 182 M CA 0.544 55.800 55.300 -0.074 0.000 1.041 182 M CB 1.136 33.648 32.600 -0.146 0.000 1.438 182 M HN 0.251 nan 8.290 nan 0.000 0.484 183 G N 1.689 110.484 108.800 -0.009 0.000 2.160 183 G HA2 -0.199 3.762 3.960 0.002 0.000 0.251 183 G HA3 -0.199 3.762 3.960 0.002 0.000 0.251 183 G C -0.070 174.838 174.900 0.013 0.000 1.008 183 G CA -0.226 44.875 45.100 0.003 0.000 0.724 183 G HN 0.370 nan 8.290 nan 0.000 0.514 184 I N 0.570 121.155 120.570 0.025 0.000 2.359 184 I HA 0.359 4.531 4.170 0.002 0.000 0.294 184 I C -0.096 176.064 176.117 0.071 0.000 0.987 184 I CA -1.250 60.075 61.300 0.042 0.000 1.225 184 I CB 1.547 39.574 38.000 0.043 0.000 1.366 184 I HN 0.088 nan 8.210 nan 0.000 0.466 185 N N 5.115 123.853 118.700 0.064 0.000 2.476 185 N HA 0.173 4.915 4.740 0.002 0.000 0.257 185 N C 0.179 175.739 175.510 0.083 0.000 0.970 185 N CA -0.341 52.753 53.050 0.073 0.000 0.938 185 N CB 1.322 39.838 38.487 0.049 0.000 1.144 185 N HN 0.555 nan 8.380 nan 0.000 0.500 186 C N 1.326 120.698 119.300 0.119 0.000 2.576 186 C HA 0.123 4.585 4.460 0.002 0.000 0.267 186 C C 0.835 175.870 174.990 0.074 0.000 1.364 186 C CA 0.010 59.102 59.018 0.124 0.000 1.723 186 C CB -1.483 26.386 27.740 0.214 0.000 1.778 186 C HN 0.573 nan 8.230 nan 0.000 0.572 187 T N 0.810 115.396 114.554 0.053 0.000 2.867 187 T HA 0.375 4.727 4.350 0.002 0.000 0.297 187 T C 1.321 176.037 174.700 0.027 0.000 0.989 187 T CA 1.508 63.627 62.100 0.031 0.000 1.159 187 T CB 0.384 69.266 68.868 0.024 0.000 0.928 187 T HN 0.743 nan 8.240 nan 0.000 0.538 188 G N 2.700 111.512 108.800 0.020 0.000 2.179 188 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 188 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 188 G C 0.177 175.090 174.900 0.022 0.000 0.977 188 G CA -0.129 44.981 45.100 0.017 0.000 0.641 188 G HN 0.567 nan 8.290 nan 0.000 0.533 189 K N 0.047 120.466 120.400 0.031 0.000 2.095 189 K HA 0.663 4.985 4.320 0.002 0.000 0.252 189 K C 0.567 177.192 176.600 0.041 0.000 0.977 189 K CA -0.940 55.368 56.287 0.034 0.000 0.900 189 K CB 1.414 33.944 32.500 0.050 0.000 1.060 189 K HN 0.246 nan 8.250 nan 0.000 0.449 190 I N 2.077 122.672 120.570 0.041 0.000 2.342 190 I HA 0.089 4.260 4.170 0.002 0.000 0.291 190 I C 0.305 176.466 176.117 0.074 0.000 1.010 190 I CA -0.891 60.441 61.300 0.054 0.000 1.308 190 I CB 1.210 39.244 38.000 0.057 0.000 1.400 190 I HN 0.225 nan 8.210 nan 0.000 0.488 191 V N 5.600 125.569 119.914 0.093 0.000 2.612 191 V HA 0.615 4.736 4.120 0.002 0.000 0.301 191 V C -0.440 175.725 176.094 0.118 0.000 1.046 191 V CA -0.750 61.621 62.300 0.118 0.000 0.946 191 V CB 2.073 33.996 31.823 0.166 0.000 1.003 191 V HN 0.672 nan 8.190 nan 0.000 0.459 192 I N 3.387 124.046 120.570 0.148 0.000 2.436 192 I HA 0.854 5.025 4.170 0.002 0.000 0.289 192 I C -0.023 176.222 176.117 0.213 0.000 1.010 192 I CA -0.555 60.863 61.300 0.198 0.000 1.098 192 I CB 1.264 39.398 38.000 0.223 0.000 1.266 192 I HN 1.090 nan 8.210 nan 0.000 0.434 193 A N 7.512 130.423 122.820 0.153 0.000 2.401 193 A HA 0.738 5.059 4.320 0.002 0.000 0.310 193 A C -0.756 176.816 177.584 -0.020 0.000 1.075 193 A CA -0.887 51.154 52.037 0.008 0.000 0.746 193 A CB 1.222 20.170 19.000 -0.088 0.000 1.277 193 A HN 0.822 nan 8.150 nan 0.000 0.425 194 R N 1.313 121.709 120.500 -0.173 0.000 2.441 194 R HA 0.447 4.788 4.340 0.002 0.000 0.284 194 R C -1.079 175.156 176.300 -0.108 0.000 1.070 194 R CA -0.370 55.449 56.100 -0.469 0.000 1.047 194 R CB 0.500 30.473 30.300 -0.545 0.000 1.016 194 R HN 0.660 nan 8.270 nan 0.000 0.477 195 Y N 0.805 121.062 120.300 -0.071 0.000 2.426 195 Y HA 0.294 4.846 4.550 0.003 0.000 0.344 195 Y C 1.380 177.504 175.900 0.373 0.000 1.256 195 Y CA 1.482 59.665 58.100 0.138 0.000 1.451 195 Y CB 1.120 39.630 38.460 0.083 0.000 1.342 195 Y HN 1.017 nan 8.280 nan 0.000 0.600 196 G N 1.409 110.525 108.800 0.527 0.000 2.392 196 G HA2 0.040 4.001 3.960 0.002 0.000 0.677 196 G HA3 0.040 4.001 3.960 0.002 0.000 0.677 196 G C -0.269 174.638 174.900 0.012 0.000 1.334 196 G CA -0.471 44.790 45.100 0.268 0.000 0.961 196 G HN 0.528 nan 8.290 nan 0.000 0.616 197 K N -2.620 117.683 120.400 -0.162 0.000 5.503 197 K HA -0.295 4.026 4.320 0.002 0.000 0.447 197 K C 1.141 177.713 176.600 -0.046 0.000 0.396 197 K CA 2.643 58.783 56.287 -0.245 0.000 1.904 197 K CB -2.078 30.078 32.500 -0.573 0.000 0.786 197 K HN 2.041 nan 8.250 nan 0.000 0.639 198 I N -3.594 117.000 120.570 0.040 0.000 3.074 198 I HA 0.572 4.743 4.170 0.002 0.000 0.310 198 I C 0.203 176.381 176.117 0.101 0.000 1.153 198 I CA -1.411 59.941 61.300 0.087 0.000 0.993 198 I CB 1.672 39.690 38.000 0.029 0.000 1.237 198 I HN -0.105 nan 8.210 nan 0.000 0.443 199 F N 3.855 123.605 119.950 -0.334 0.000 2.607 199 F HA 0.245 4.773 4.527 0.002 0.000 0.374 199 F C 1.864 177.573 175.800 -0.151 0.000 1.104 199 F CA -0.115 57.537 58.000 -0.580 0.000 1.296 199 F CB 0.861 39.303 39.000 -0.931 0.000 1.085 199 F HN 0.686 nan 8.300 nan 0.000 0.584 200 R N 3.257 123.326 120.500 -0.718 0.000 2.152 200 R HA -0.036 4.305 4.340 0.002 0.000 0.232 200 R C 1.832 177.743 176.300 -0.649 0.000 1.117 200 R CA 1.310 57.116 56.100 -0.491 0.000 0.981 200 R CB -1.238 28.957 30.300 -0.175 0.000 0.870 200 R HN 0.781 nan 8.270 nan 0.000 0.451 201 G N 1.113 109.124 108.800 -1.316 0.000 2.432 201 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 201 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 201 G C 0.932 175.738 174.900 -0.156 0.000 1.135 201 G CA 0.866 45.654 45.100 -0.521 0.000 0.767 201 G HN 0.420 nan 8.290 nan 0.000 0.550 202 N N 0.367 119.026 118.700 -0.069 0.000 2.166 202 N HA -0.047 4.694 4.740 0.002 0.000 0.186 202 N C 2.134 177.631 175.510 -0.022 0.000 1.019 202 N CA 1.161 54.215 53.050 0.008 0.000 0.856 202 N CB -0.094 38.426 38.487 0.055 0.000 0.993 202 N HN 0.301 nan 8.380 nan 0.000 0.426 203 K N 0.196 120.565 120.400 -0.051 0.000 2.032 203 K HA -0.084 4.237 4.320 0.002 0.000 0.209 203 K C 1.838 178.439 176.600 0.001 0.000 1.048 203 K CA 1.045 57.339 56.287 0.013 0.000 0.927 203 K CB -0.244 32.239 32.500 -0.027 0.000 0.712 203 K HN 0.019 nan 8.250 nan 0.000 0.441 204 V N 1.922 121.795 119.914 -0.067 0.000 2.358 204 V HA -0.248 3.873 4.120 0.002 0.000 0.246 204 V C 2.384 178.434 176.094 -0.073 0.000 1.047 204 V CA 1.632 63.892 62.300 -0.066 0.000 1.035 204 V CB -0.425 31.348 31.823 -0.083 0.000 0.658 204 V HN 0.340 nan 8.190 nan 0.000 0.452 205 K N 0.364 120.722 120.400 -0.069 0.000 2.044 205 K HA -0.259 4.063 4.320 0.002 0.000 0.210 205 K C 2.013 178.535 176.600 -0.130 0.000 1.049 205 K CA 2.081 58.321 56.287 -0.079 0.000 0.927 205 K CB -0.197 32.269 32.500 -0.056 0.000 0.713 205 K HN 0.451 nan 8.250 nan 0.000 0.443 206 N N 0.722 119.340 118.700 -0.136 0.000 2.084 206 N HA -0.139 4.603 4.740 0.002 0.000 0.190 206 N C 1.712 176.829 175.510 -0.655 0.000 1.030 206 N CA 1.477 54.350 53.050 -0.295 0.000 0.849 206 N CB -0.543 37.904 38.487 -0.065 0.000 1.012 206 N HN 0.319 nan 8.380 nan 0.000 0.423 207 A N 1.096 123.667 122.820 -0.416 0.000 1.933 207 A HA -0.079 4.243 4.320 0.002 0.000 0.218 207 A C 2.300 179.724 177.584 -0.266 0.000 1.175 207 A CA 1.218 53.037 52.037 -0.363 0.000 0.628 207 A CB -0.488 18.508 19.000 -0.006 0.000 0.814 207 A HN 0.193 nan 8.150 nan 0.000 0.444 208 M N -1.356 118.134 119.600 -0.184 0.000 2.117 208 M HA -0.119 4.363 4.480 0.002 0.000 0.262 208 M C 2.152 178.363 176.300 -0.149 0.000 1.065 208 M CA 1.526 56.749 55.300 -0.128 0.000 1.114 208 M CB -0.363 32.182 32.600 -0.092 0.000 1.361 208 M HN 0.455 nan 8.290 nan 0.000 0.408 209 L N 0.326 121.433 121.223 -0.193 0.000 2.275 209 L HA -0.032 4.309 4.340 0.002 0.000 0.215 209 L C 2.188 178.953 176.870 -0.174 0.000 1.119 209 L CA 1.484 56.230 54.840 -0.158 0.000 0.790 209 L CB -0.424 41.547 42.059 -0.146 0.000 0.919 209 L HN 0.183 nan 8.230 nan 0.000 0.443 210 A N -1.248 121.388 122.820 -0.307 0.000 2.251 210 A HA 0.433 4.754 4.320 0.002 0.000 0.209 210 A C 1.693 179.226 177.584 -0.085 0.000 1.187 210 A CA 0.515 52.418 52.037 -0.222 0.000 0.823 210 A CB -0.617 18.108 19.000 -0.459 0.000 0.846 210 A HN 0.750 nan 8.150 nan 0.000 0.486 211 G N -1.809 106.939 108.800 -0.087 0.000 2.141 211 G HA2 0.105 4.066 3.960 0.002 0.000 0.231 211 G HA3 0.105 4.066 3.960 0.002 0.000 0.231 211 G C 0.465 175.355 174.900 -0.017 0.000 0.984 211 G CA 0.263 45.341 45.100 -0.036 0.000 0.660 211 G HN 1.534 nan 8.290 nan 0.000 0.525 212 A N 0.062 122.869 122.820 -0.022 0.000 2.466 212 A HA 0.634 4.955 4.320 0.002 0.000 0.238 212 A C 1.556 179.138 177.584 -0.002 0.000 1.074 212 A CA 0.513 52.557 52.037 0.012 0.000 0.774 212 A CB 0.105 19.126 19.000 0.036 0.000 1.015 212 A HN 1.451 nan 8.150 nan 0.000 0.498 213 I N -1.395 119.179 120.570 0.007 0.000 3.956 213 I HA 0.546 4.718 4.170 0.002 0.000 0.333 213 I C 0.632 176.744 176.117 -0.008 0.000 1.302 213 I CA 0.298 61.596 61.300 -0.004 0.000 1.122 213 I CB -0.019 37.981 38.000 0.000 0.000 1.013 213 I HN 0.633 nan 8.210 nan 0.000 0.405 214 G N 1.627 110.430 108.800 0.004 0.000 2.616 214 G HA2 0.552 4.514 3.960 0.002 0.000 0.294 214 G HA3 0.552 4.514 3.960 0.002 0.000 0.294 214 G C -1.995 172.919 174.900 0.023 0.000 1.489 214 G CA -0.552 44.549 45.100 0.001 0.000 0.836 214 G HN 0.180 nan 8.290 nan 0.000 0.527 215 I N 0.950 121.531 120.570 0.018 0.000 2.534 215 I HA 0.632 4.804 4.170 0.002 0.000 0.288 215 I C -1.074 175.057 176.117 0.024 0.000 1.077 215 I CA -1.280 60.038 61.300 0.030 0.000 1.051 215 I CB 1.464 39.476 38.000 0.019 0.000 1.234 215 I HN 0.413 nan 8.210 nan 0.000 0.425 216 I N 7.798 128.399 120.570 0.052 0.000 2.353 216 I HA 0.356 4.528 4.170 0.002 0.000 0.293 216 I C -0.616 175.513 176.117 0.019 0.000 0.992 216 I CA -0.515 60.823 61.300 0.063 0.000 1.268 216 I CB 1.373 39.443 38.000 0.118 0.000 1.387 216 I HN 0.405 nan 8.210 nan 0.000 0.478 217 L N 7.350 128.514 121.223 -0.097 0.000 2.325 217 L HA 0.568 4.909 4.340 0.002 0.000 0.278 217 L C -0.836 175.947 176.870 -0.146 0.000 1.023 217 L CA -0.837 53.796 54.840 -0.345 0.000 0.811 217 L CB 1.440 42.964 42.059 -0.891 0.000 1.249 217 L HN 0.546 nan 8.230 nan 0.000 0.431 218 Y N -0.373 119.808 120.300 -0.199 0.000 2.625 218 Y HA 0.595 5.147 4.550 0.002 0.000 0.338 218 Y C -0.971 175.087 175.900 0.264 0.000 1.123 218 Y CA -1.138 57.009 58.100 0.077 0.000 1.046 218 Y CB 1.591 40.121 38.460 0.117 0.000 1.299 218 Y HN 0.338 nan 8.280 nan 0.000 0.464 219 S N 2.788 118.651 115.700 0.271 0.000 2.415 219 S HA 0.124 4.595 4.470 0.002 0.000 0.313 219 S C -0.918 173.891 174.600 0.348 0.000 1.067 219 S CA -0.672 57.642 58.200 0.190 0.000 1.099 219 S CB 0.005 63.252 63.200 0.078 0.000 0.991 219 S HN 0.654 nan 8.310 nan 0.000 0.491 220 D N 3.114 123.601 120.400 0.145 0.000 2.345 220 D HA 0.157 4.798 4.640 0.002 0.000 0.247 220 D C -1.746 174.670 176.300 0.194 0.000 1.108 220 D CA -1.954 52.195 54.000 0.249 0.000 0.894 220 D CB 1.498 42.383 40.800 0.141 0.000 1.203 220 D HN 0.118 nan 8.370 nan 0.000 0.430 221 P HA -0.064 nan 4.420 nan 0.000 0.222 221 P C 0.844 178.169 177.300 0.042 0.000 1.147 221 P CA 0.822 63.845 63.100 -0.128 0.000 0.790 221 P CB 0.180 31.547 31.700 -0.555 0.000 0.780 222 A N 0.045 122.885 122.820 0.033 0.000 1.978 222 A HA -0.212 4.109 4.320 0.002 0.000 0.220 222 A C 1.828 179.452 177.584 0.067 0.000 1.170 222 A CA 1.989 54.050 52.037 0.041 0.000 0.636 222 A CB -0.951 18.051 19.000 0.003 0.000 0.810 222 A HN 0.159 nan 8.150 nan 0.000 0.448 223 D N -3.261 117.179 120.400 0.066 0.000 2.423 223 D HA 0.125 4.766 4.640 0.002 0.000 0.208 223 D C -0.107 175.946 176.300 -0.412 0.000 1.068 223 D CA 0.530 54.456 54.000 -0.123 0.000 0.860 223 D CB 0.219 40.959 40.800 -0.101 0.000 0.992 223 D HN 0.614 nan 8.370 nan 0.000 0.504 224 Y N -0.592 119.817 120.300 0.183 0.000 2.738 224 Y HA 0.257 4.809 4.550 0.002 0.000 0.249 224 Y C -0.599 175.389 175.900 0.147 0.000 1.153 224 Y CA -0.588 57.615 58.100 0.171 0.000 1.165 224 Y CB 0.710 39.285 38.460 0.192 0.000 1.235 224 Y HN -0.220 nan 8.280 nan 0.000 0.559 225 F N 1.444 121.399 119.950 0.008 0.000 2.659 225 F HA 0.767 5.295 4.527 0.002 0.000 0.342 225 F C -0.142 175.549 175.800 -0.182 0.000 1.168 225 F CA -1.285 56.649 58.000 -0.110 0.000 1.003 225 F CB 0.499 39.427 39.000 -0.120 0.000 1.267 225 F HN -0.023 nan 8.300 nan 0.000 0.463 226 A N 7.289 129.766 122.820 -0.572 0.000 2.425 226 A HA 0.563 4.884 4.320 0.002 0.000 0.249 226 A C -2.463 174.923 177.584 -0.330 0.000 1.084 226 A CA -1.392 50.389 52.037 -0.426 0.000 0.781 226 A CB -0.354 18.181 19.000 -0.776 0.000 1.019 226 A HN 0.474 nan 8.150 nan 0.000 0.490 227 P HA 0.063 nan 4.420 nan 0.000 0.268 227 P C -0.332 176.901 177.300 -0.110 0.000 1.205 227 P CA 0.368 63.453 63.100 -0.025 0.000 0.771 227 P CB 0.492 32.208 31.700 0.025 0.000 0.858 228 E N -1.269 118.892 120.200 -0.065 0.000 2.539 228 E HA -0.167 4.185 4.350 0.002 0.000 0.253 228 E C -0.823 175.651 176.600 -0.211 0.000 1.145 228 E CA 0.490 56.838 56.400 -0.087 0.000 0.738 228 E CB -2.742 26.932 29.700 -0.043 0.000 1.308 228 E HN 0.210 nan 8.360 nan 0.000 0.409 229 V N 0.777 120.437 119.914 -0.423 0.000 2.628 229 V HA 0.221 4.342 4.120 0.002 0.000 0.306 229 V C 0.725 176.443 176.094 -0.628 0.000 1.045 229 V CA -0.751 61.157 62.300 -0.654 0.000 0.905 229 V CB 1.897 32.988 31.823 -1.221 0.000 0.997 229 V HN 0.153 nan 8.190 nan 0.000 0.436 230 Q N 4.761 124.278 119.800 -0.471 0.000 2.306 230 Q HA 0.319 4.661 4.340 0.002 0.000 0.241 230 Q C -2.341 173.444 176.000 -0.358 0.000 0.948 230 Q CA -1.625 54.006 55.803 -0.288 0.000 0.886 230 Q CB 1.149 29.786 28.738 -0.168 0.000 1.227 230 Q HN 0.462 nan 8.270 nan 0.000 0.457 231 P HA -0.118 nan 4.420 nan 0.000 0.272 231 P C -0.950 176.302 177.300 -0.081 0.000 1.223 231 P CA 0.037 63.104 63.100 -0.056 0.000 0.784 231 P CB 0.338 32.121 31.700 0.138 0.000 0.923 232 Y N 4.882 125.061 120.300 -0.202 0.000 2.904 232 Y HA -0.072 4.480 4.550 0.002 0.000 0.336 232 Y C -0.788 175.025 175.900 -0.145 0.000 1.263 232 Y CA -0.240 57.762 58.100 -0.163 0.000 1.547 232 Y CB 0.141 38.417 38.460 -0.306 0.000 1.272 232 Y HN 0.369 nan 8.280 nan 0.000 0.596 233 P HA 0.012 nan 4.420 nan 0.000 0.245 233 P C 0.358 177.510 177.300 -0.248 0.000 1.203 233 P CA 0.846 63.506 63.100 -0.735 0.000 0.792 233 P CB 0.380 31.830 31.700 -0.416 0.000 0.997 234 K N -0.073 120.260 120.400 -0.111 0.000 2.211 234 K HA 0.094 4.416 4.320 0.002 0.000 0.203 234 K C 1.429 178.004 176.600 -0.042 0.000 1.050 234 K CA 1.157 57.435 56.287 -0.014 0.000 0.945 234 K CB -0.044 32.443 32.500 -0.022 0.000 0.732 234 K HN 0.210 nan 8.250 nan 0.000 0.451 235 G N -0.531 108.082 108.800 -0.311 0.000 3.021 235 G HA2 0.201 4.163 3.960 0.002 0.000 0.290 235 G HA3 0.201 4.163 3.960 0.002 0.000 0.290 235 G C -0.902 173.454 174.900 -0.905 0.000 1.291 235 G CA -0.639 43.962 45.100 -0.831 0.000 0.834 235 G HN 0.296 nan 8.290 nan 0.000 0.564 236 W N 0.573 121.314 121.300 -0.932 0.000 3.223 236 W HA 0.417 5.079 4.660 0.002 0.000 0.389 236 W C -0.466 175.957 176.519 -0.160 0.000 1.118 236 W CA -0.848 56.260 57.345 -0.393 0.000 1.902 236 W CB -0.645 28.658 29.460 -0.261 0.000 1.094 236 W HN 0.060 nan 8.180 nan 0.000 0.666 237 N N 1.733 120.172 118.700 -0.435 0.000 2.463 237 N HA 0.197 4.939 4.740 0.002 0.000 0.270 237 N C -0.673 174.817 175.510 -0.032 0.000 1.205 237 N CA -0.626 52.173 53.050 -0.418 0.000 0.974 237 N CB 1.370 39.247 38.487 -1.016 0.000 1.197 237 N HN -0.028 nan 8.380 nan 0.000 0.504 238 L N 2.808 124.118 121.223 0.146 0.000 2.313 238 L HA 0.397 4.738 4.340 0.002 0.000 0.282 238 L C -2.241 174.858 176.870 0.380 0.000 1.092 238 L CA -1.233 53.787 54.840 0.299 0.000 0.831 238 L CB 0.485 42.794 42.059 0.416 0.000 1.159 238 L HN 0.438 nan 8.230 nan 0.000 0.442 239 P HA 0.198 nan 4.420 nan 0.000 0.272 239 P C 0.467 177.673 177.300 -0.157 0.000 1.230 239 P CA -0.202 62.958 63.100 0.099 0.000 0.788 239 P CB 0.663 32.363 31.700 0.001 0.000 0.949 240 G N 0.138 108.663 108.800 -0.459 0.000 2.679 240 G HA2 -0.134 3.827 3.960 0.002 0.000 0.212 240 G HA3 -0.134 3.827 3.960 0.002 0.000 0.212 240 G C 0.936 175.539 174.900 -0.495 0.000 1.137 240 G CA 0.787 45.163 45.100 -1.207 0.000 0.787 240 G HN 0.597 nan 8.290 nan 0.000 0.534 241 T N -2.478 111.972 114.554 -0.173 0.000 3.081 241 T HA 0.575 4.927 4.350 0.002 0.000 0.250 241 T C 1.055 175.775 174.700 0.033 0.000 1.100 241 T CA 0.386 62.471 62.100 -0.025 0.000 1.038 241 T CB 0.497 69.400 68.868 0.059 0.000 0.962 241 T HN 0.290 nan 8.240 nan 0.000 0.516 242 A N 0.981 123.832 122.820 0.052 0.000 2.310 242 A HA 0.865 5.186 4.320 0.002 0.000 0.299 242 A C 0.127 177.739 177.584 0.048 0.000 1.147 242 A CA -0.582 51.522 52.037 0.111 0.000 0.818 242 A CB 0.667 19.833 19.000 0.277 0.000 1.096 242 A HN 0.721 nan 8.150 nan 0.000 0.495 243 A N 1.317 124.142 122.820 0.007 0.000 2.413 243 A HA 0.663 4.984 4.320 0.002 0.000 0.307 243 A C -0.375 177.143 177.584 -0.110 0.000 1.087 243 A CA -0.606 51.421 52.037 -0.017 0.000 0.750 243 A CB 1.052 20.040 19.000 -0.021 0.000 1.296 243 A HN 0.890 nan 8.150 nan 0.000 0.423 244 Q N 1.547 121.250 119.800 -0.162 0.000 2.294 244 Q HA 0.355 4.697 4.340 0.002 0.000 0.257 244 Q C -0.332 175.436 176.000 -0.386 0.000 0.955 244 Q CA -0.272 55.310 55.803 -0.368 0.000 0.936 244 Q CB 0.528 28.817 28.738 -0.748 0.000 1.188 244 Q HN 0.693 nan 8.270 nan 0.000 0.420 245 R N 1.529 121.688 120.500 -0.569 0.000 2.577 245 R HA 0.733 5.075 4.340 0.002 0.000 0.269 245 R C -0.213 175.435 176.300 -1.088 0.000 1.084 245 R CA 0.337 55.848 56.100 -0.983 0.000 1.163 245 R CB 1.210 30.642 30.300 -1.447 0.000 1.100 245 R HN 0.852 nan 8.270 nan 0.000 0.547 246 G N 0.564 108.597 108.800 -1.278 0.000 2.368 246 G HA2 0.039 4.001 3.960 0.002 0.000 0.303 246 G HA3 0.039 4.001 3.960 0.002 0.000 0.303 246 G C -1.672 172.988 174.900 -0.399 0.000 1.590 246 G CA -1.119 43.588 45.100 -0.655 0.000 0.938 246 G HN 0.732 nan 8.290 nan 0.000 0.675 247 N N -1.610 117.072 118.700 -0.031 0.000 2.467 247 N HA 0.437 5.178 4.740 0.002 0.000 0.262 247 N C 0.689 176.219 175.510 0.034 0.000 1.234 247 N CA 0.110 53.197 53.050 0.063 0.000 0.952 247 N CB 1.824 40.495 38.487 0.308 0.000 1.158 247 N HN 1.178 nan 8.380 nan 0.000 0.463 248 V N -1.870 118.081 119.914 0.062 0.000 2.909 248 V HA 0.366 4.488 4.120 0.002 0.000 0.362 248 V C 0.151 176.266 176.094 0.034 0.000 1.356 248 V CA -0.637 61.633 62.300 -0.051 0.000 1.195 248 V CB -1.140 30.635 31.823 -0.080 0.000 1.256 248 V HN 0.515 nan 8.190 nan 0.000 0.567 249 L N 1.320 122.609 121.223 0.110 0.000 2.472 249 L HA 0.415 4.756 4.340 0.002 0.000 0.260 249 L C 0.630 177.564 176.870 0.106 0.000 1.209 249 L CA 0.133 54.988 54.840 0.024 0.000 0.817 249 L CB 0.397 42.384 42.059 -0.119 0.000 1.106 249 L HN 0.317 nan 8.230 nan 0.000 0.479 250 N N 0.816 119.528 118.700 0.019 0.000 2.904 250 N HA 0.267 5.009 4.740 0.002 0.000 0.257 250 N C 0.330 175.808 175.510 -0.054 0.000 1.363 250 N CA -0.085 52.980 53.050 0.025 0.000 0.856 250 N CB 0.421 38.909 38.487 0.002 0.000 1.166 250 N HN 0.536 nan 8.380 nan 0.000 0.499 251 L N 1.075 122.248 121.223 -0.084 0.000 2.270 251 L HA 0.163 4.505 4.340 0.002 0.000 0.210 251 L C 0.202 176.951 176.870 -0.201 0.000 1.104 251 L CA 0.217 54.967 54.840 -0.150 0.000 0.804 251 L CB -0.422 41.529 42.059 -0.180 0.000 0.937 251 L HN 0.526 nan 8.230 nan 0.000 0.450 252 N N 0.225 118.788 118.700 -0.227 0.000 2.716 252 N HA -0.240 4.501 4.740 0.002 0.000 0.250 252 N C 0.819 175.803 175.510 -0.876 0.000 1.033 252 N CA 0.217 52.924 53.050 -0.573 0.000 0.727 252 N CB -1.056 37.134 38.487 -0.496 0.000 0.950 252 N HN 0.587 nan 8.380 nan 0.000 0.541 253 G N -1.939 106.610 108.800 -0.418 0.000 2.157 253 G HA2 -0.272 3.689 3.960 0.002 0.000 0.248 253 G HA3 -0.272 3.689 3.960 0.002 0.000 0.248 253 G C 0.934 175.655 174.900 -0.299 0.000 0.979 253 G CA 0.447 45.406 45.100 -0.235 0.000 0.650 253 G HN 0.825 nan 8.290 nan 0.000 0.529 254 A N -0.365 122.239 122.820 -0.359 0.000 2.067 254 A HA 0.550 4.871 4.320 0.002 0.000 0.217 254 A C 2.625 179.858 177.584 -0.586 0.000 1.156 254 A CA 2.154 53.804 52.037 -0.645 0.000 0.683 254 A CB -0.457 18.306 19.000 -0.394 0.000 0.808 254 A HN 2.669 nan 8.150 nan 0.000 0.455 255 G N -0.290 108.278 108.800 -0.386 0.000 2.512 255 G HA2 -0.195 3.767 3.960 0.002 0.000 0.240 255 G HA3 -0.195 3.767 3.960 0.002 0.000 0.240 255 G C -0.279 174.457 174.900 -0.272 0.000 1.246 255 G CA 0.104 45.006 45.100 -0.330 0.000 0.919 255 G HN 0.891 nan 8.290 nan 0.000 0.577 256 D N 1.474 121.732 120.400 -0.238 0.000 2.583 256 D HA 0.308 4.949 4.640 0.002 0.000 0.232 256 D C -0.482 175.705 176.300 -0.188 0.000 1.128 256 D CA -0.367 53.529 54.000 -0.174 0.000 0.859 256 D CB 0.840 41.554 40.800 -0.143 0.000 1.169 256 D HN 0.089 nan 8.370 nan 0.000 0.481 257 P HA -0.098 nan 4.420 nan 0.000 0.219 257 P C 1.023 178.250 177.300 -0.122 0.000 1.146 257 P CA 1.037 64.028 63.100 -0.180 0.000 0.808 257 P CB 0.128 31.700 31.700 -0.215 0.000 0.779 258 L N -1.966 119.194 121.223 -0.104 0.000 2.529 258 L HA 0.104 4.446 4.340 0.002 0.000 0.223 258 L C 0.807 177.626 176.870 -0.084 0.000 1.113 258 L CA 0.981 55.762 54.840 -0.099 0.000 0.861 258 L CB -0.580 41.414 42.059 -0.108 0.000 1.012 258 L HN 0.060 nan 8.230 nan 0.000 0.461 259 T N -2.869 111.642 114.554 -0.071 0.000 3.697 259 T HA 0.287 4.638 4.350 0.002 0.000 0.260 259 T C -2.660 172.019 174.700 -0.035 0.000 0.998 259 T CA -1.473 60.627 62.100 -0.000 0.000 1.128 259 T CB 0.159 69.018 68.868 -0.016 0.000 1.082 259 T HN -0.162 nan 8.240 nan 0.000 0.541 260 P HA 0.333 nan 4.420 nan 0.000 0.263 260 P C 1.185 178.353 177.300 -0.220 0.000 1.195 260 P CA 1.113 64.051 63.100 -0.270 0.000 0.762 260 P CB 0.657 32.298 31.700 -0.098 0.000 0.799 261 G N 2.190 110.632 108.800 -0.597 0.000 2.254 261 G HA2 -0.202 3.759 3.960 0.002 0.000 0.225 261 G HA3 -0.202 3.759 3.960 0.002 0.000 0.225 261 G C -0.576 173.690 174.900 -1.058 0.000 1.003 261 G CA -0.287 44.377 45.100 -0.727 0.000 0.622 261 G HN 0.513 nan 8.290 nan 0.000 0.507 262 Y N 1.231 121.480 120.300 -0.086 0.000 2.524 262 Y HA 0.604 5.155 4.550 0.002 0.000 0.347 262 Y C -2.308 173.540 175.900 -0.088 0.000 1.005 262 Y CA -2.347 55.728 58.100 -0.042 0.000 1.025 262 Y CB 2.173 40.650 38.460 0.029 0.000 1.275 262 Y HN -0.030 nan 8.280 nan 0.000 0.460 263 P HA 0.175 nan 4.420 nan 0.000 0.275 263 P C -0.665 176.658 177.300 0.039 0.000 1.227 263 P CA -0.220 62.876 63.100 -0.006 0.000 0.781 263 P CB 1.067 32.836 31.700 0.114 0.000 0.906 264 A N 4.129 126.973 122.820 0.041 0.000 2.990 264 A HA 0.150 4.471 4.320 0.002 0.000 0.282 264 A C 0.648 178.281 177.584 0.083 0.000 1.688 264 A CA -0.181 51.879 52.037 0.037 0.000 1.391 264 A CB -0.788 18.224 19.000 0.021 0.000 1.112 264 A HN 0.293 nan 8.150 nan 0.000 0.588 265 K N 0.480 120.814 120.400 -0.111 0.000 2.179 265 K HA 0.227 4.549 4.320 0.002 0.000 0.238 265 K C 0.501 176.942 176.600 -0.264 0.000 1.033 265 K CA -0.413 55.746 56.287 -0.214 0.000 0.926 265 K CB 0.588 32.866 32.500 -0.370 0.000 1.151 265 K HN 0.589 nan 8.250 nan 0.000 0.492 266 E N 0.175 120.289 120.200 -0.142 0.000 2.274 266 E HA -0.155 4.197 4.350 0.002 0.000 0.194 266 E C 1.416 177.989 176.600 -0.045 0.000 0.996 266 E CA 1.086 57.459 56.400 -0.046 0.000 0.840 266 E CB -0.147 29.587 29.700 0.056 0.000 0.772 266 E HN 0.533 nan 8.360 nan 0.000 0.491 267 Y N -0.468 119.859 120.300 0.046 0.000 2.482 267 Y HA 0.265 4.816 4.550 0.002 0.000 0.270 267 Y C 0.587 176.519 175.900 0.054 0.000 1.152 267 Y CA -0.232 57.893 58.100 0.042 0.000 1.292 267 Y CB -0.490 37.991 38.460 0.036 0.000 1.070 267 Y HN -0.340 nan 8.280 nan 0.000 0.528 268 T N 3.257 117.534 114.554 -0.462 0.000 2.916 268 T HA 0.059 4.410 4.350 0.002 0.000 0.303 268 T C -0.517 174.188 174.700 0.009 0.000 1.025 268 T CA -0.452 61.499 62.100 -0.248 0.000 1.142 268 T CB 0.190 68.862 68.868 -0.326 0.000 0.947 268 T HN 0.331 nan 8.240 nan 0.000 0.544 269 F N 3.392 123.328 119.950 -0.023 0.000 2.578 269 F HA 0.301 4.829 4.527 0.002 0.000 0.376 269 F C 0.576 176.367 175.800 -0.015 0.000 1.085 269 F CA -0.246 57.747 58.000 -0.011 0.000 1.260 269 F CB 0.403 39.392 39.000 -0.019 0.000 1.095 269 F HN 0.386 nan 8.300 nan 0.000 0.573 270 R N 6.023 126.001 120.500 -0.869 0.000 2.494 270 R HA 0.474 4.815 4.340 0.002 0.000 0.305 270 R C -0.892 174.789 176.300 -1.031 0.000 0.959 270 R CA -0.765 54.901 56.100 -0.723 0.000 0.864 270 R CB 1.481 31.569 30.300 -0.353 0.000 1.159 270 R HN 0.713 nan 8.270 nan 0.000 0.446 271 L N 2.267 123.125 121.223 -0.607 0.000 2.499 271 L HA -0.015 4.326 4.340 0.002 0.000 0.281 271 L C 0.146 176.884 176.870 -0.219 0.000 1.234 271 L CA 0.272 54.929 54.840 -0.305 0.000 0.839 271 L CB 0.269 42.277 42.059 -0.084 0.000 1.104 271 L HN 0.480 nan 8.230 nan 0.000 0.500 272 D N 0.937 121.267 120.400 -0.117 0.000 2.443 272 D HA -0.005 4.636 4.640 0.002 0.000 0.239 272 D C 1.159 177.430 176.300 -0.049 0.000 1.136 272 D CA -0.168 53.791 54.000 -0.070 0.000 0.879 272 D CB 1.281 42.067 40.800 -0.023 0.000 1.195 272 D HN 0.200 nan 8.370 nan 0.000 0.443 273 V N 2.372 122.265 119.914 -0.035 0.000 2.392 273 V HA -0.256 3.865 4.120 0.002 0.000 0.249 273 V C 2.232 178.325 176.094 -0.001 0.000 1.059 273 V CA 1.757 64.049 62.300 -0.013 0.000 1.051 273 V CB -0.581 31.247 31.823 0.008 0.000 0.658 273 V HN 0.605 nan 8.190 nan 0.000 0.455 274 E N 0.699 120.899 120.200 -0.000 0.000 2.331 274 E HA -0.249 4.102 4.350 0.002 0.000 0.199 274 E C 1.407 178.007 176.600 -0.000 0.000 1.008 274 E CA 1.225 57.628 56.400 0.004 0.000 0.843 274 E CB -0.312 29.391 29.700 0.005 0.000 0.761 274 E HN 0.729 nan 8.360 nan 0.000 0.507 275 E N 0.859 121.056 120.200 -0.004 0.000 2.501 275 E HA 0.185 4.536 4.350 0.002 0.000 0.201 275 E C 0.510 177.102 176.600 -0.013 0.000 1.016 275 E CA -0.089 56.311 56.400 -0.001 0.000 0.920 275 E CB 0.669 30.378 29.700 0.014 0.000 1.023 275 E HN 0.212 nan 8.360 nan 0.000 0.474 276 G N 1.368 110.153 108.800 -0.025 0.000 2.321 276 G HA2 0.048 4.009 3.960 0.002 0.000 0.237 276 G HA3 0.048 4.009 3.960 0.002 0.000 0.237 276 G C 0.381 175.242 174.900 -0.064 0.000 1.282 276 G CA -0.357 44.713 45.100 -0.050 0.000 0.886 276 G HN -0.020 nan 8.290 nan 0.000 0.528 277 V N 2.910 122.776 119.914 -0.080 0.000 2.585 277 V HA 0.414 4.536 4.120 0.002 0.000 0.296 277 V C 1.674 177.694 176.094 -0.124 0.000 1.035 277 V CA 1.565 63.816 62.300 -0.081 0.000 1.084 277 V CB 0.521 32.296 31.823 -0.081 0.000 0.953 277 V HN 1.777 nan 8.190 nan 0.000 0.483 278 G N 4.499 113.242 108.800 -0.095 0.000 2.176 278 G HA2 -0.239 3.722 3.960 0.002 0.000 0.253 278 G HA3 -0.239 3.722 3.960 0.002 0.000 0.253 278 G C 0.142 174.982 174.900 -0.099 0.000 0.979 278 G CA 0.041 45.079 45.100 -0.103 0.000 0.641 278 G HN 0.631 nan 8.290 nan 0.000 0.530 279 I N 3.760 124.275 120.570 -0.091 0.000 2.517 279 I HA 0.219 4.390 4.170 0.002 0.000 0.285 279 I C -0.915 175.194 176.117 -0.014 0.000 1.106 279 I CA -1.662 59.611 61.300 -0.045 0.000 1.402 279 I CB 0.697 38.689 38.000 -0.014 0.000 1.399 279 I HN 0.019 nan 8.210 nan 0.000 0.535 280 P HA 0.161 nan 4.420 nan 0.000 0.272 280 P C -0.307 176.989 177.300 -0.008 0.000 1.240 280 P CA -0.351 62.744 63.100 -0.008 0.000 0.791 280 P CB 0.833 32.530 31.700 -0.006 0.000 0.978 281 R N 0.451 120.938 120.500 -0.022 0.000 2.472 281 R HA 0.335 4.676 4.340 0.002 0.000 0.279 281 R C 0.647 176.927 176.300 -0.033 0.000 0.953 281 R CA -0.025 56.061 56.100 -0.024 0.000 1.088 281 R CB -0.159 30.126 30.300 -0.025 0.000 1.197 281 R HN 0.554 nan 8.270 nan 0.000 0.536 282 I N -3.056 117.492 120.570 -0.036 0.000 2.934 282 I HA 0.642 4.813 4.170 0.002 0.000 0.306 282 I C -2.958 173.128 176.117 -0.052 0.000 1.110 282 I CA -3.355 57.918 61.300 -0.044 0.000 1.019 282 I CB 2.365 40.343 38.000 -0.037 0.000 1.227 282 I HN -0.322 nan 8.210 nan 0.000 0.434 283 P HA 0.338 nan 4.420 nan 0.000 0.275 283 P C -1.107 176.171 177.300 -0.037 0.000 1.228 283 P CA -0.220 62.831 63.100 -0.081 0.000 0.786 283 P CB 1.177 32.797 31.700 -0.133 0.000 0.927 284 V N 2.496 122.402 119.914 -0.014 0.000 2.808 284 V HA 0.521 4.643 4.120 0.002 0.000 0.308 284 V C -0.898 175.244 176.094 0.079 0.000 1.099 284 V CA -0.388 61.915 62.300 0.005 0.000 0.920 284 V CB 1.829 33.633 31.823 -0.032 0.000 1.014 284 V HN 0.651 nan 8.190 nan 0.000 0.425 285 H N 4.909 123.949 119.070 -0.049 0.000 3.046 285 H HA 0.711 5.268 4.556 0.002 0.000 0.363 285 H C -3.151 172.168 175.328 -0.016 0.000 1.203 285 H CA -1.158 54.877 56.048 -0.022 0.000 1.169 285 H CB 3.634 33.394 29.762 -0.003 0.000 1.851 285 H HN 0.493 nan 8.280 nan 0.000 0.546 286 P HA 0.383 nan 4.420 nan 0.000 0.299 286 P C -1.083 176.102 177.300 -0.191 0.000 1.323 286 P CA -0.696 62.262 63.100 -0.237 0.000 0.896 286 P CB 2.089 33.722 31.700 -0.111 0.000 1.081 287 I N -1.315 119.276 120.570 0.034 0.000 3.042 287 I HA 0.834 5.006 4.170 0.002 0.000 0.310 287 I C -0.023 176.198 176.117 0.173 0.000 1.117 287 I CA -1.256 60.107 61.300 0.105 0.000 1.003 287 I CB 2.175 40.272 38.000 0.162 0.000 1.228 287 I HN 0.314 nan 8.210 nan 0.000 0.443 288 G N 1.136 110.015 108.800 0.132 0.000 2.557 288 G HA2 0.254 4.216 3.960 0.002 0.000 0.292 288 G HA3 0.254 4.216 3.960 0.002 0.000 0.292 288 G C 0.021 175.033 174.900 0.188 0.000 1.237 288 G CA -0.291 44.881 45.100 0.121 0.000 0.978 288 G HN 0.887 nan 8.290 nan 0.000 0.498 289 Y N -1.415 119.009 120.300 0.206 0.000 2.457 289 Y HA 0.058 4.610 4.550 0.002 0.000 0.292 289 Y C 2.244 178.191 175.900 0.078 0.000 1.125 289 Y CA 0.689 58.902 58.100 0.189 0.000 1.254 289 Y CB -0.278 38.320 38.460 0.230 0.000 1.012 289 Y HN 0.256 nan 8.280 nan 0.000 0.555 290 N N 1.278 119.965 118.700 -0.023 0.000 2.084 290 N HA -0.168 4.573 4.740 0.002 0.000 0.190 290 N C 1.158 176.706 175.510 0.063 0.000 1.030 290 N CA 1.664 54.731 53.050 0.029 0.000 0.849 290 N CB -0.453 38.022 38.487 -0.019 0.000 1.012 290 N HN 0.465 nan 8.380 nan 0.000 0.423 291 D N 0.524 120.990 120.400 0.110 0.000 2.149 291 D HA 0.027 4.668 4.640 0.002 0.000 0.201 291 D C 1.785 178.128 176.300 0.072 0.000 0.972 291 D CA 0.872 54.997 54.000 0.207 0.000 0.835 291 D CB -0.269 40.703 40.800 0.286 0.000 0.966 291 D HN 0.208 nan 8.370 nan 0.000 0.476 292 A N 0.953 123.776 122.820 0.004 0.000 1.933 292 A HA -0.215 4.106 4.320 0.002 0.000 0.218 292 A C 2.086 179.509 177.584 -0.268 0.000 1.175 292 A CA 1.787 53.690 52.037 -0.223 0.000 0.628 292 A CB -0.604 18.034 19.000 -0.604 0.000 0.814 292 A HN 0.294 nan 8.150 nan 0.000 0.444 293 E N -0.044 120.056 120.200 -0.167 0.000 2.118 293 E HA -0.203 4.149 4.350 0.002 0.000 0.195 293 E C 1.776 178.245 176.600 -0.219 0.000 0.992 293 E CA 1.482 57.767 56.400 -0.192 0.000 0.804 293 E CB -0.259 29.384 29.700 -0.095 0.000 0.741 293 E HN 0.685 nan 8.360 nan 0.000 0.458 294 I N 0.586 121.025 120.570 -0.218 0.000 2.315 294 I HA -0.259 3.912 4.170 0.002 0.000 0.248 294 I C 2.295 178.314 176.117 -0.164 0.000 1.117 294 I CA 0.779 61.903 61.300 -0.292 0.000 1.404 294 I CB -0.118 37.474 38.000 -0.680 0.000 1.071 294 I HN 0.209 nan 8.210 nan 0.000 0.419 295 L N -0.042 121.097 121.223 -0.140 0.000 2.109 295 L HA -0.151 4.190 4.340 0.002 0.000 0.207 295 L C 2.352 179.274 176.870 0.088 0.000 1.086 295 L CA 1.089 55.943 54.840 0.023 0.000 0.760 295 L CB -0.329 41.765 42.059 0.057 0.000 0.910 295 L HN 0.257 nan 8.230 nan 0.000 0.437 296 L N -0.811 120.345 121.223 -0.112 0.000 2.270 296 L HA -0.077 4.265 4.340 0.002 0.000 0.210 296 L C 2.693 179.448 176.870 -0.192 0.000 1.104 296 L CA 0.458 55.185 54.840 -0.188 0.000 0.804 296 L CB -0.426 41.344 42.059 -0.481 0.000 0.937 296 L HN 0.221 nan 8.230 nan 0.000 0.450 297 R N 0.374 120.716 120.500 -0.264 0.000 2.119 297 R HA -0.228 4.113 4.340 0.002 0.000 0.246 297 R C 1.231 177.228 176.300 -0.505 0.000 1.146 297 R CA 1.993 57.806 56.100 -0.479 0.000 0.962 297 R CB -0.168 29.714 30.300 -0.697 0.000 0.863 297 R HN 0.295 nan 8.270 nan 0.000 0.442 298 Y N 0.151 120.434 120.300 -0.028 0.000 2.571 298 Y HA 0.281 4.832 4.550 0.002 0.000 0.275 298 Y C 0.023 176.102 175.900 0.299 0.000 1.179 298 Y CA -0.472 57.651 58.100 0.039 0.000 1.242 298 Y CB 0.309 38.680 38.460 -0.149 0.000 1.126 298 Y HN -0.026 nan 8.280 nan 0.000 0.524 299 L N 0.518 121.941 121.223 0.332 0.000 2.490 299 L HA 0.120 4.461 4.340 0.002 0.000 0.274 299 L C 1.162 178.108 176.870 0.127 0.000 1.201 299 L CA 0.351 55.325 54.840 0.223 0.000 0.869 299 L CB 0.405 42.515 42.059 0.086 0.000 1.123 299 L HN 0.382 nan 8.230 nan 0.000 0.484 300 G N 1.266 110.119 108.800 0.089 0.000 2.940 300 G HA2 0.642 4.604 3.960 0.002 0.000 0.164 300 G HA3 0.642 4.604 3.960 0.002 0.000 0.164 300 G C 0.257 175.176 174.900 0.031 0.000 1.326 300 G CA -0.029 45.109 45.100 0.064 0.000 1.020 300 G HN 0.993 nan 8.290 nan 0.000 0.586 301 G N -0.310 108.504 108.800 0.023 0.000 2.552 301 G HA2 -0.126 3.835 3.960 0.002 0.000 0.265 301 G HA3 -0.126 3.835 3.960 0.002 0.000 0.265 301 G C 0.558 175.465 174.900 0.012 0.000 1.234 301 G CA 0.375 45.482 45.100 0.012 0.000 0.944 301 G HN 1.660 nan 8.290 nan 0.000 0.568 302 I N -0.317 120.255 120.570 0.004 0.000 2.696 302 I HA 0.612 4.784 4.170 0.002 0.000 0.284 302 I C 1.007 177.125 176.117 0.002 0.000 1.129 302 I CA -0.260 61.035 61.300 -0.009 0.000 1.410 302 I CB 0.631 38.611 38.000 -0.034 0.000 1.399 302 I HN 1.402 nan 8.210 nan 0.000 0.579 303 A N 6.608 129.426 122.820 -0.003 0.000 2.492 303 A HA 0.366 4.687 4.320 0.002 0.000 0.236 303 A C -2.043 175.544 177.584 0.004 0.000 1.078 303 A CA -0.993 51.051 52.037 0.012 0.000 0.773 303 A CB -0.870 18.132 19.000 0.004 0.000 1.023 303 A HN 0.751 nan 8.150 nan 0.000 0.504 304 P HA 0.059 nan 4.420 nan 0.000 0.266 304 P C -2.063 175.200 177.300 -0.062 0.000 1.195 304 P CA -0.832 62.308 63.100 0.067 0.000 0.768 304 P CB 0.183 32.007 31.700 0.208 0.000 0.838 305 P HA -0.041 nan 4.420 nan 0.000 0.224 305 P C -0.180 177.046 177.300 -0.124 0.000 1.157 305 P CA 1.273 64.216 63.100 -0.261 0.000 0.799 305 P CB 0.248 31.638 31.700 -0.517 0.000 0.809 306 D N -3.276 117.098 120.400 -0.043 0.000 2.671 306 D HA 0.142 4.783 4.640 0.002 0.000 0.273 306 D C 0.430 176.807 176.300 0.128 0.000 1.264 306 D CA -0.888 53.142 54.000 0.051 0.000 0.788 306 D CB 0.504 41.343 40.800 0.065 0.000 1.324 306 D HN -0.383 nan 8.370 nan 0.000 0.424 307 K N -0.337 120.121 120.400 0.097 0.000 2.281 307 K HA -0.118 4.204 4.320 0.002 0.000 0.203 307 K C 1.668 178.333 176.600 0.109 0.000 1.046 307 K CA 1.561 57.897 56.287 0.083 0.000 0.938 307 K CB -0.256 32.272 32.500 0.048 0.000 0.737 307 K HN 0.508 nan 8.250 nan 0.000 0.458 308 S N -0.560 115.247 115.700 0.178 0.000 2.515 308 S HA -0.117 4.354 4.470 0.002 0.000 0.231 308 S C 1.244 175.941 174.600 0.161 0.000 0.987 308 S CA 0.179 58.482 58.200 0.172 0.000 0.936 308 S CB -0.241 63.078 63.200 0.199 0.000 0.766 308 S HN 0.377 nan 8.310 nan 0.000 0.528 309 W N 1.878 123.184 121.300 0.010 0.000 3.077 309 W HA 0.469 5.130 4.660 0.002 0.000 0.266 309 W C 0.899 177.403 176.519 -0.024 0.000 1.300 309 W CA -0.667 56.702 57.345 0.041 0.000 1.586 309 W CB 0.161 29.687 29.460 0.110 0.000 1.103 309 W HN 0.133 nan 8.180 nan 0.000 0.652 310 K N 0.667 121.044 120.400 -0.038 0.000 2.234 310 K HA 0.469 4.790 4.320 0.002 0.000 0.277 310 K C 0.807 176.969 176.600 -0.730 0.000 1.038 310 K CA -0.179 55.802 56.287 -0.510 0.000 0.888 310 K CB 0.725 33.098 32.500 -0.212 0.000 1.091 310 K HN -0.027 nan 8.250 nan 0.000 0.467 311 G N 1.659 109.559 108.800 -1.500 0.000 2.582 311 G HA2 0.357 4.318 3.960 0.002 0.000 0.232 311 G HA3 0.357 4.318 3.960 0.002 0.000 0.232 311 G C 0.202 174.884 174.900 -0.363 0.000 1.458 311 G CA 0.073 44.776 45.100 -0.662 0.000 1.062 311 G HN 0.664 nan 8.290 nan 0.000 0.566 312 A N -1.401 121.397 122.820 -0.037 0.000 2.390 312 A HA 0.519 4.840 4.320 0.002 0.000 0.232 312 A C 0.963 178.575 177.584 0.048 0.000 1.233 312 A CA -0.273 51.759 52.037 -0.009 0.000 0.907 312 A CB -0.214 18.750 19.000 -0.059 0.000 0.967 312 A HN 0.338 nan 8.150 nan 0.000 0.512 313 L N -0.010 121.331 121.223 0.198 0.000 2.472 313 L HA 0.125 4.466 4.340 0.002 0.000 0.260 313 L C 0.831 177.746 176.870 0.075 0.000 1.209 313 L CA -0.473 54.419 54.840 0.087 0.000 0.817 313 L CB 0.217 42.301 42.059 0.043 0.000 1.106 313 L HN 0.259 nan 8.230 nan 0.000 0.479 314 N N 1.439 120.123 118.700 -0.027 0.000 3.243 314 N HA 0.222 4.964 4.740 0.002 0.000 0.310 314 N C -0.996 174.446 175.510 -0.113 0.000 1.313 314 N CA -0.257 52.764 53.050 -0.048 0.000 1.204 314 N CB -0.267 38.183 38.487 -0.062 0.000 1.483 314 N HN 0.395 nan 8.380 nan 0.000 0.553 315 V N -2.197 117.637 119.914 -0.134 0.000 3.160 315 V HA 0.542 4.664 4.120 0.002 0.000 0.310 315 V C 1.085 177.072 176.094 -0.177 0.000 1.181 315 V CA -0.340 61.798 62.300 -0.269 0.000 1.047 315 V CB 1.083 32.615 31.823 -0.486 0.000 1.068 315 V HN 0.166 nan 8.190 nan 0.000 0.441 316 S N -0.630 114.961 115.700 -0.180 0.000 2.461 316 S HA 0.002 4.474 4.470 0.002 0.000 0.228 316 S C 0.813 175.470 174.600 0.095 0.000 1.005 316 S CA 1.144 59.328 58.200 -0.027 0.000 0.942 316 S CB -0.952 62.226 63.200 -0.038 0.000 0.776 316 S HN 1.474 nan 8.310 nan 0.000 0.514 317 Y N 1.473 121.692 120.300 -0.134 0.000 3.929 317 Y HA -0.229 4.322 4.550 0.002 0.000 0.225 317 Y C 0.698 176.588 175.900 -0.017 0.000 1.200 317 Y CA 0.402 58.389 58.100 -0.188 0.000 1.791 317 Y CB -2.686 35.694 38.460 -0.133 0.000 1.561 317 Y HN 0.242 nan 8.280 nan 0.000 0.657 318 S N 0.608 116.337 115.700 0.049 0.000 2.576 318 S HA 0.182 4.653 4.470 0.002 0.000 0.272 318 S C 1.417 176.102 174.600 0.143 0.000 1.352 318 S CA -0.168 58.084 58.200 0.085 0.000 1.021 318 S CB 0.749 63.973 63.200 0.039 0.000 0.887 318 S HN 0.266 nan 8.310 nan 0.000 0.542 319 I N 0.869 121.527 120.570 0.146 0.000 3.228 319 I HA 0.190 4.361 4.170 0.002 0.000 0.279 319 I C 1.548 177.744 176.117 0.132 0.000 1.221 319 I CA 1.077 62.503 61.300 0.211 0.000 1.458 319 I CB -1.987 36.079 38.000 0.111 0.000 1.105 319 I HN 0.918 nan 8.210 nan 0.000 0.445 320 G N 2.363 111.197 108.800 0.056 0.000 2.681 320 G HA2 -0.162 3.799 3.960 0.002 0.000 0.220 320 G HA3 -0.162 3.799 3.960 0.002 0.000 0.220 320 G C -2.642 172.259 174.900 0.001 0.000 1.353 320 G CA -0.641 44.456 45.100 -0.005 0.000 0.872 320 G HN 0.114 nan 8.290 nan 0.000 0.557 321 P HA 0.521 nan 4.420 nan 0.000 0.274 321 P C 0.675 177.900 177.300 -0.125 0.000 1.231 321 P CA 1.605 64.661 63.100 -0.073 0.000 0.790 321 P CB 0.980 32.653 31.700 -0.045 0.000 0.951 322 G N 0.825 109.460 108.800 -0.276 0.000 2.707 322 G HA2 -0.094 3.868 3.960 0.002 0.000 0.686 322 G HA3 -0.094 3.868 3.960 0.002 0.000 0.686 322 G C -1.216 173.460 174.900 -0.373 0.000 1.315 322 G CA -0.904 43.990 45.100 -0.343 0.000 0.832 322 G HN 0.339 nan 8.290 nan 0.000 0.573 323 F N 0.293 120.297 119.950 0.089 0.000 2.483 323 F HA 0.835 5.363 4.527 0.003 0.000 0.329 323 F C 1.058 176.904 175.800 0.076 0.000 1.064 323 F CA 0.160 58.228 58.000 0.113 0.000 0.986 323 F CB 2.767 41.866 39.000 0.165 0.000 1.218 323 F HN 0.849 nan 8.300 nan 0.000 0.484 324 T N -2.345 112.396 114.554 0.312 0.000 2.923 324 T HA 0.560 4.911 4.350 0.002 0.000 0.311 324 T C 0.114 174.903 174.700 0.147 0.000 1.183 324 T CA -0.343 61.857 62.100 0.167 0.000 1.020 324 T CB 1.469 70.407 68.868 0.117 0.000 1.165 324 T HN 1.329 nan 8.240 nan 0.000 0.482 325 G N 0.662 109.492 108.800 0.049 0.000 2.157 325 G HA2 -0.170 3.792 3.960 0.002 0.000 0.248 325 G HA3 -0.170 3.792 3.960 0.002 0.000 0.248 325 G C 0.187 174.956 174.900 -0.219 0.000 0.979 325 G CA 0.470 45.579 45.100 0.016 0.000 0.650 325 G HN 1.281 nan 8.290 nan 0.000 0.529 329 F N 3.823 123.619 119.950 -0.257 0.000 2.438 329 F HA 0.661 5.190 4.527 0.002 0.000 0.360 329 F C 1.658 177.411 175.800 -0.078 0.000 1.118 329 F CA -0.973 56.818 58.000 -0.349 0.000 1.164 329 F CB 0.806 39.318 39.000 -0.814 0.000 1.131 329 F HN 0.101 nan 8.300 nan 0.000 0.527 330 R N 1.379 121.996 120.500 0.195 0.000 2.302 330 R HA 0.262 4.604 4.340 0.002 0.000 0.187 330 R C 0.092 176.604 176.300 0.354 0.000 0.904 330 R CA 0.352 56.621 56.100 0.283 0.000 1.105 330 R CB 0.324 30.689 30.300 0.108 0.000 1.239 330 R HN 0.285 nan 8.270 nan 0.000 0.620 331 K N 0.440 121.000 120.400 0.266 0.000 2.482 331 K HA 0.395 4.716 4.320 0.002 0.000 0.257 331 K C -1.116 175.629 176.600 0.242 0.000 0.969 331 K CA -0.796 55.632 56.287 0.235 0.000 0.842 331 K CB 2.995 35.564 32.500 0.115 0.000 1.359 331 K HN -0.134 nan 8.250 nan 0.000 0.441 332 V N 1.641 121.685 119.914 0.217 0.000 2.547 332 V HA 0.539 4.660 4.120 0.002 0.000 0.299 332 V C -0.738 175.427 176.094 0.118 0.000 1.040 332 V CA -0.599 61.809 62.300 0.181 0.000 0.913 332 V CB 1.315 33.269 31.823 0.219 0.000 0.992 332 V HN 0.598 nan 8.190 nan 0.000 0.449 333 R N 5.668 126.235 120.500 0.111 0.000 2.686 333 R HA 0.678 5.019 4.340 0.002 0.000 0.286 333 R C -1.027 175.314 176.300 0.068 0.000 0.969 333 R CA -0.673 55.481 56.100 0.090 0.000 0.898 333 R CB 2.289 32.657 30.300 0.114 0.000 1.183 333 R HN 0.660 nan 8.270 nan 0.000 0.456 334 M N 1.094 120.703 119.600 0.015 0.000 2.644 334 M HA 0.340 4.821 4.480 0.002 0.000 0.316 334 M C -0.712 175.506 176.300 -0.137 0.000 1.200 334 M CA -0.718 54.545 55.300 -0.061 0.000 0.944 334 M CB 2.024 34.588 32.600 -0.059 0.000 1.691 334 M HN 0.589 nan 8.290 nan 0.000 0.471 335 H N 0.783 119.575 119.070 -0.464 0.000 3.177 335 H HA 0.617 5.174 4.556 0.003 0.000 0.314 335 H C -2.209 172.862 175.328 -0.427 0.000 1.059 335 H CA -0.485 55.269 56.048 -0.490 0.000 1.515 335 H CB 0.987 30.087 29.762 -1.103 0.000 1.672 335 H HN 0.417 nan 8.280 nan 0.000 0.514 336 V N 6.216 125.784 119.914 -0.576 0.000 2.525 336 V HA 0.228 4.349 4.120 0.002 0.000 0.299 336 V C -0.967 174.665 176.094 -0.771 0.000 1.034 336 V CA -0.546 61.471 62.300 -0.471 0.000 0.863 336 V CB 1.204 32.833 31.823 -0.323 0.000 0.999 336 V HN 0.787 nan 8.190 nan 0.000 0.423 337 Y N 2.658 122.852 120.300 -0.177 0.000 2.720 337 Y HA 0.344 4.895 4.550 0.002 0.000 0.264 337 Y C 0.876 176.743 175.900 -0.055 0.000 0.989 337 Y CA -0.862 57.159 58.100 -0.132 0.000 1.100 337 Y CB 0.545 38.906 38.460 -0.166 0.000 1.196 337 Y HN 0.581 nan 8.280 nan 0.000 0.631 338 N N 1.478 120.186 118.700 0.013 0.000 2.381 338 N HA 0.200 4.942 4.740 0.002 0.000 0.241 338 N C -0.299 175.239 175.510 0.046 0.000 1.279 338 N CA 0.433 53.505 53.050 0.037 0.000 0.896 338 N CB 1.221 39.757 38.487 0.082 0.000 1.118 338 N HN 0.288 nan 8.380 nan 0.000 0.438 339 I N 1.382 121.984 120.570 0.053 0.000 2.354 339 I HA 0.208 4.379 4.170 0.002 0.000 0.292 339 I C -0.133 176.012 176.117 0.046 0.000 0.989 339 I CA -0.822 60.516 61.300 0.062 0.000 1.188 339 I CB 1.039 39.084 38.000 0.076 0.000 1.342 339 I HN 0.159 nan 8.210 nan 0.000 0.457 340 N N 6.088 124.814 118.700 0.043 0.000 2.438 340 N HA 0.488 5.230 4.740 0.002 0.000 0.282 340 N C -0.804 174.737 175.510 0.053 0.000 1.037 340 N CA -0.588 52.482 53.050 0.034 0.000 0.942 340 N CB 1.990 40.539 38.487 0.103 0.000 1.136 340 N HN 0.544 nan 8.380 nan 0.000 0.481 341 K N 1.540 121.968 120.400 0.047 0.000 2.542 341 K HA 0.429 4.751 4.320 0.002 0.000 0.259 341 K C -1.033 175.588 176.600 0.035 0.000 0.932 341 K CA -0.573 55.745 56.287 0.052 0.000 0.820 341 K CB 1.629 34.178 32.500 0.081 0.000 1.345 341 K HN 0.408 nan 8.250 nan 0.000 0.432 342 I N 3.223 123.804 120.570 0.019 0.000 2.533 342 I HA 0.116 4.287 4.170 0.002 0.000 0.284 342 I C -0.358 175.757 176.117 -0.003 0.000 1.109 342 I CA 0.503 61.804 61.300 0.001 0.000 1.412 342 I CB 1.154 39.147 38.000 -0.013 0.000 1.396 342 I HN 0.571 nan 8.210 nan 0.000 0.543 343 T N 5.827 120.371 114.554 -0.015 0.000 2.912 343 T HA 0.336 4.687 4.350 0.002 0.000 0.299 343 T C -0.324 174.342 174.700 -0.057 0.000 1.052 343 T CA -0.782 61.306 62.100 -0.020 0.000 0.996 343 T CB 1.812 70.691 68.868 0.018 0.000 1.070 343 T HN 0.501 nan 8.240 nan 0.000 0.465 344 R N 2.553 122.996 120.500 -0.096 0.000 2.438 344 R HA 0.573 4.914 4.340 0.002 0.000 0.287 344 R C -0.184 175.966 176.300 -0.250 0.000 1.077 344 R CA -0.301 55.672 56.100 -0.212 0.000 1.034 344 R CB 0.106 30.205 30.300 -0.335 0.000 0.993 344 R HN 0.705 nan 8.270 nan 0.000 0.459 345 I N 0.301 120.706 120.570 -0.276 0.000 2.846 345 I HA 0.498 4.670 4.170 0.002 0.000 0.307 345 I C -1.490 174.469 176.117 -0.263 0.000 1.053 345 I CA -1.255 59.965 61.300 -0.133 0.000 1.050 345 I CB 2.049 40.085 38.000 0.060 0.000 1.239 345 I HN 0.502 nan 8.210 nan 0.000 0.439 346 Y N 1.935 122.371 120.300 0.226 0.000 2.346 346 Y HA 0.470 5.022 4.550 0.003 0.000 0.332 346 Y C -0.406 175.624 175.900 0.216 0.000 0.985 346 Y CA -0.818 57.421 58.100 0.232 0.000 1.112 346 Y CB 1.507 40.115 38.460 0.247 0.000 1.170 346 Y HN 0.502 nan 8.280 nan 0.000 0.447 347 N N 1.524 120.447 118.700 0.371 0.000 2.508 347 N HA 0.500 5.241 4.740 0.002 0.000 0.285 347 N C -0.985 174.607 175.510 0.136 0.000 1.144 347 N CA -0.523 52.702 53.050 0.292 0.000 0.978 347 N CB 2.047 40.775 38.487 0.402 0.000 1.180 347 N HN 0.280 nan 8.380 nan 0.000 0.484 348 V N 1.387 121.285 119.914 -0.026 0.000 2.398 348 V HA 0.424 4.545 4.120 0.002 0.000 0.286 348 V C -0.031 176.069 176.094 0.011 0.000 1.026 348 V CA -0.700 61.536 62.300 -0.106 0.000 0.868 348 V CB 1.581 33.121 31.823 -0.472 0.000 0.982 348 V HN 0.279 nan 8.190 nan 0.000 0.443 349 V N 3.963 123.944 119.914 0.113 0.000 2.483 349 V HA 0.872 4.993 4.120 0.002 0.000 0.297 349 V C 0.471 176.701 176.094 0.225 0.000 1.027 349 V CA -0.120 62.225 62.300 0.076 0.000 0.855 349 V CB 1.629 33.419 31.823 -0.055 0.000 0.995 349 V HN 1.006 nan 8.190 nan 0.000 0.424 350 G N 2.530 111.455 108.800 0.207 0.000 2.658 350 G HA2 0.874 4.836 3.960 0.002 0.000 0.292 350 G HA3 0.874 4.836 3.960 0.002 0.000 0.292 350 G C -0.630 174.300 174.900 0.050 0.000 1.320 350 G CA -0.304 44.869 45.100 0.122 0.000 0.933 350 G HN 0.795 nan 8.290 nan 0.000 0.476 351 T N -2.275 112.317 114.554 0.063 0.000 2.883 351 T HA 0.701 5.053 4.350 0.002 0.000 0.301 351 T C -0.927 173.825 174.700 0.087 0.000 1.158 351 T CA -0.665 61.479 62.100 0.073 0.000 1.007 351 T CB 1.798 70.690 68.868 0.041 0.000 1.186 351 T HN 0.444 nan 8.240 nan 0.000 0.499 352 I N 1.557 122.178 120.570 0.086 0.000 2.439 352 I HA 0.423 4.594 4.170 0.002 0.000 0.283 352 I C 0.382 176.495 176.117 -0.007 0.000 1.023 352 I CA -0.888 60.441 61.300 0.048 0.000 1.100 352 I CB 1.700 39.751 38.000 0.084 0.000 1.238 352 I HN 0.581 nan 8.210 nan 0.000 0.445 353 R N 4.105 124.602 120.500 -0.004 0.000 2.491 353 R HA 0.344 4.686 4.340 0.002 0.000 0.283 353 R C 0.375 176.645 176.300 -0.051 0.000 1.072 353 R CA -0.171 55.928 56.100 -0.001 0.000 1.048 353 R CB 0.933 31.241 30.300 0.014 0.000 0.983 353 R HN 0.810 nan 8.270 nan 0.000 0.450 354 G N 0.919 109.696 108.800 -0.038 0.000 2.483 354 G HA2 0.000 3.962 3.960 0.002 0.000 0.248 354 G HA3 0.000 3.962 3.960 0.002 0.000 0.248 354 G C 0.847 175.695 174.900 -0.086 0.000 1.248 354 G CA -0.206 44.842 45.100 -0.086 0.000 0.838 354 G HN 0.774 nan 8.290 nan 0.000 0.566 355 S N 0.466 116.091 115.700 -0.126 0.000 2.501 355 S HA 0.014 4.485 4.470 0.002 0.000 0.220 355 S C 1.519 176.078 174.600 -0.068 0.000 0.997 355 S CA 0.860 59.001 58.200 -0.099 0.000 0.919 355 S CB 0.324 63.446 63.200 -0.130 0.000 0.778 355 S HN 0.296 nan 8.310 nan 0.000 0.523 356 V N 0.668 120.542 119.914 -0.067 0.000 3.058 356 V HA 0.298 4.420 4.120 0.002 0.000 0.233 356 V C 0.388 176.457 176.094 -0.042 0.000 1.255 356 V CA 0.270 62.541 62.300 -0.048 0.000 1.267 356 V CB 0.068 31.863 31.823 -0.048 0.000 1.049 356 V HN 0.375 nan 8.190 nan 0.000 0.486 357 E N 1.746 121.916 120.200 -0.049 0.000 3.167 357 E HA 0.216 4.568 4.350 0.002 0.000 0.212 357 E C -2.045 174.531 176.600 -0.041 0.000 1.143 357 E CA -1.523 54.848 56.400 -0.048 0.000 1.002 357 E CB 1.284 30.950 29.700 -0.058 0.000 1.315 357 E HN 0.382 nan 8.360 nan 0.000 0.422 358 P HA -0.155 nan 4.420 nan 0.000 0.225 358 P C 0.428 177.755 177.300 0.045 0.000 1.148 358 P CA 1.063 64.178 63.100 0.026 0.000 0.779 358 P CB 0.207 31.924 31.700 0.030 0.000 0.780 359 D N -0.932 119.439 120.400 -0.048 0.000 2.460 359 D HA 0.050 4.692 4.640 0.002 0.000 0.229 359 D C 0.270 176.331 176.300 -0.399 0.000 1.170 359 D CA -0.212 53.688 54.000 -0.167 0.000 0.827 359 D CB -0.009 40.729 40.800 -0.103 0.000 0.973 359 D HN -0.031 nan 8.370 nan 0.000 0.496 360 R N 0.421 120.715 120.500 -0.343 0.000 2.628 360 R HA 0.401 4.742 4.340 0.002 0.000 0.288 360 R C -1.292 174.907 176.300 -0.169 0.000 0.980 360 R CA -0.658 55.235 56.100 -0.344 0.000 0.891 360 R CB 1.391 31.604 30.300 -0.145 0.000 1.188 360 R HN 0.009 nan 8.270 nan 0.000 0.450 361 Y N -0.042 120.285 120.300 0.045 0.000 2.446 361 Y HA 0.511 5.062 4.550 0.002 0.000 0.345 361 Y C 0.120 176.038 175.900 0.030 0.000 0.984 361 Y CA -1.147 56.978 58.100 0.042 0.000 1.058 361 Y CB 1.944 40.471 38.460 0.110 0.000 1.220 361 Y HN 0.104 nan 8.280 nan 0.000 0.455 362 V N 4.853 124.844 119.914 0.128 0.000 2.487 362 V HA 0.457 4.579 4.120 0.002 0.000 0.298 362 V C -0.305 175.733 176.094 -0.093 0.000 1.028 362 V CA -0.855 61.462 62.300 0.028 0.000 0.860 362 V CB 1.657 33.452 31.823 -0.047 0.000 0.991 362 V HN 0.582 nan 8.190 nan 0.000 0.427 363 I N 5.683 126.209 120.570 -0.075 0.000 2.336 363 I HA 0.390 4.562 4.170 0.002 0.000 0.292 363 I C -0.615 175.231 176.117 -0.451 0.000 0.991 363 I CA -0.548 60.618 61.300 -0.222 0.000 1.227 363 I CB 1.537 39.522 38.000 -0.025 0.000 1.366 363 I HN 0.385 nan 8.210 nan 0.000 0.466 364 L N 7.059 127.954 121.223 -0.547 0.000 2.295 364 L HA 0.758 5.100 4.340 0.002 0.000 0.281 364 L C -0.081 176.506 176.870 -0.472 0.000 1.018 364 L CA 0.152 54.686 54.840 -0.510 0.000 0.841 364 L CB 0.910 42.683 42.059 -0.477 0.000 1.218 364 L HN 0.607 nan 8.230 nan 0.000 0.424 365 G N 2.522 111.023 108.800 -0.499 0.000 2.566 365 G HA2 0.734 4.695 3.960 0.002 0.000 0.311 365 G HA3 0.734 4.695 3.960 0.002 0.000 0.311 365 G C -0.964 173.908 174.900 -0.047 0.000 1.322 365 G CA -0.362 44.512 45.100 -0.377 0.000 0.969 365 G HN 0.901 nan 8.290 nan 0.000 0.490 366 G N 0.289 109.004 108.800 -0.141 0.000 2.733 366 G HA2 0.601 4.562 3.960 0.002 0.000 0.297 366 G HA3 0.601 4.562 3.960 0.002 0.000 0.297 366 G C -0.835 174.205 174.900 0.234 0.000 1.422 366 G CA -0.810 44.397 45.100 0.179 0.000 0.942 366 G HN 1.138 nan 8.290 nan 0.000 0.510 367 H N -1.091 118.178 119.070 0.332 0.000 2.547 367 H HA 0.608 5.166 4.556 0.003 0.000 0.362 367 H C 1.116 176.549 175.328 0.176 0.000 1.181 367 H CA -0.392 55.839 56.048 0.305 0.000 1.376 367 H CB 1.244 31.194 29.762 0.314 0.000 1.488 367 H HN 0.590 nan 8.280 nan 0.000 0.583 368 R N 0.951 121.559 120.500 0.180 0.000 2.469 368 R HA 0.093 4.434 4.340 0.002 0.000 0.250 368 R C -0.666 175.776 176.300 0.237 0.000 0.909 368 R CA -0.148 55.990 56.100 0.065 0.000 1.050 368 R CB 0.066 30.329 30.300 -0.061 0.000 1.256 368 R HN 0.755 nan 8.270 nan 0.000 0.550 369 D N 2.359 122.943 120.400 0.306 0.000 2.414 369 D HA 0.065 4.707 4.640 0.002 0.000 0.242 369 D C -0.298 176.050 176.300 0.081 0.000 1.129 369 D CA 0.077 54.210 54.000 0.222 0.000 0.885 369 D CB 1.531 42.434 40.800 0.172 0.000 1.198 369 D HN 0.302 nan 8.370 nan 0.000 0.437 370 S N 0.786 116.341 115.700 -0.241 0.000 2.709 370 S HA 0.390 4.862 4.470 0.002 0.000 0.302 370 S C 0.326 174.631 174.600 -0.491 0.000 1.127 370 S CA -1.021 56.960 58.200 -0.365 0.000 0.905 370 S CB 0.978 63.825 63.200 -0.589 0.000 1.151 370 S HN 0.685 nan 8.310 nan 0.000 0.510 371 W N -0.204 120.938 121.300 -0.263 0.000 2.443 371 W HA 0.203 4.864 4.660 0.002 0.000 0.296 371 W C 1.401 177.773 176.519 -0.246 0.000 1.202 371 W CA 0.749 57.927 57.345 -0.277 0.000 1.312 371 W CB -0.032 29.166 29.460 -0.437 0.000 1.120 371 W HN 0.474 nan 8.180 nan 0.000 0.536 372 V N -2.300 117.554 119.914 -0.100 0.000 5.886 372 V HA 0.121 4.242 4.120 0.002 0.000 0.121 372 V C 0.733 176.545 176.094 -0.469 0.000 1.034 372 V CA -0.239 61.859 62.300 -0.338 0.000 1.307 372 V CB -0.675 30.928 31.823 -0.366 0.000 2.430 372 V HN -0.211 nan 8.190 nan 0.000 0.319 373 F N 1.648 121.558 119.950 -0.066 0.000 2.512 373 F HA 0.412 4.941 4.527 0.003 0.000 0.296 373 F C 1.885 177.728 175.800 0.071 0.000 1.110 373 F CA 0.862 58.873 58.000 0.018 0.000 1.446 373 F CB -0.734 38.265 39.000 -0.002 0.000 1.092 373 F HN 0.588 nan 8.300 nan 0.000 0.554 374 G N 0.768 109.664 108.800 0.160 0.000 2.323 374 G HA2 -0.253 3.709 3.960 0.002 0.000 0.292 374 G HA3 -0.253 3.709 3.960 0.002 0.000 0.292 374 G C 1.233 176.287 174.900 0.257 0.000 1.040 374 G CA 0.366 45.567 45.100 0.169 0.000 0.942 374 G HN 0.614 nan 8.290 nan 0.000 0.506 375 A N -0.994 121.984 122.820 0.263 0.000 1.969 375 A HA 0.223 4.544 4.320 0.002 0.000 0.218 375 A C 2.341 180.006 177.584 0.136 0.000 1.169 375 A CA 1.738 53.921 52.037 0.243 0.000 0.635 375 A CB -0.090 19.049 19.000 0.232 0.000 0.810 375 A HN 0.686 nan 8.150 nan 0.000 0.445 376 I N -1.149 119.461 120.570 0.067 0.000 2.368 376 I HA -0.002 4.170 4.170 0.002 0.000 0.238 376 I C 0.375 176.553 176.117 0.102 0.000 1.076 376 I CA 0.534 61.805 61.300 -0.049 0.000 1.397 376 I CB 0.053 37.841 38.000 -0.352 0.000 1.141 376 I HN 0.187 nan 8.210 nan 0.000 0.430 377 D N 2.108 122.653 120.400 0.242 0.000 2.412 377 D HA 0.168 4.809 4.640 0.002 0.000 0.224 377 D C -2.046 174.383 176.300 0.216 0.000 1.093 377 D CA -2.412 51.770 54.000 0.302 0.000 0.850 377 D CB 1.512 42.641 40.800 0.548 0.000 1.046 377 D HN 0.034 nan 8.370 nan 0.000 0.507 378 P HA 0.123 nan 4.420 nan 0.000 0.282 378 P C 0.657 177.969 177.300 0.020 0.000 1.373 378 P CA -0.061 62.975 63.100 -0.106 0.000 1.001 378 P CB 0.606 31.858 31.700 -0.745 0.000 1.489 379 T N 0.071 114.711 114.554 0.144 0.000 2.915 379 T HA -0.114 4.238 4.350 0.002 0.000 0.269 379 T C 2.010 176.835 174.700 0.208 0.000 1.071 379 T CA 1.985 64.209 62.100 0.207 0.000 1.132 379 T CB -0.632 68.439 68.868 0.337 0.000 0.878 379 T HN 0.303 nan 8.240 nan 0.000 0.479 380 S N 1.649 117.446 115.700 0.162 0.000 2.383 380 S HA -0.064 4.408 4.470 0.002 0.000 0.229 380 S C 2.403 177.080 174.600 0.128 0.000 1.030 380 S CA 1.226 59.513 58.200 0.145 0.000 1.002 380 S CB -1.139 62.094 63.200 0.055 0.000 0.829 380 S HN 0.527 nan 8.310 nan 0.000 0.467 381 G N 1.040 109.895 108.800 0.091 0.000 2.421 381 G HA2 -0.035 3.926 3.960 0.002 0.000 0.217 381 G HA3 -0.035 3.926 3.960 0.002 0.000 0.217 381 G C 1.413 176.357 174.900 0.074 0.000 1.143 381 G CA 0.768 45.913 45.100 0.076 0.000 0.784 381 G HN 0.476 nan 8.290 nan 0.000 0.541 382 V N 1.518 121.472 119.914 0.067 0.000 2.343 382 V HA -0.134 3.988 4.120 0.002 0.000 0.247 382 V C 3.302 179.468 176.094 0.120 0.000 1.051 382 V CA 2.013 64.332 62.300 0.032 0.000 1.036 382 V CB -0.763 31.030 31.823 -0.051 0.000 0.654 382 V HN 0.456 nan 8.190 nan 0.000 0.451 383 A N -0.367 122.601 122.820 0.247 0.000 1.898 383 A HA -0.145 4.176 4.320 0.002 0.000 0.216 383 A C 2.403 180.076 177.584 0.147 0.000 1.181 383 A CA 1.926 54.130 52.037 0.280 0.000 0.620 383 A CB -0.665 18.555 19.000 0.366 0.000 0.819 383 A HN 0.317 nan 8.150 nan 0.000 0.442 384 V N -0.145 119.853 119.914 0.141 0.000 2.287 384 V HA -0.268 3.854 4.120 0.002 0.000 0.248 384 V C 2.508 178.644 176.094 0.068 0.000 1.053 384 V CA 2.033 64.394 62.300 0.100 0.000 1.027 384 V CB -0.668 31.205 31.823 0.083 0.000 0.646 384 V HN 0.628 nan 8.190 nan 0.000 0.447 385 L N -0.491 120.777 121.223 0.076 0.000 2.046 385 L HA -0.207 4.134 4.340 0.002 0.000 0.208 385 L C 2.792 179.730 176.870 0.112 0.000 1.077 385 L CA 1.483 56.391 54.840 0.114 0.000 0.747 385 L CB -0.299 41.842 42.059 0.137 0.000 0.896 385 L HN 0.341 nan 8.230 nan 0.000 0.432 386 Q N -0.450 119.349 119.800 -0.003 0.000 2.124 386 Q HA -0.270 4.072 4.340 0.002 0.000 0.202 386 Q C 2.018 177.890 176.000 -0.213 0.000 0.977 386 Q CA 1.633 57.360 55.803 -0.128 0.000 0.850 386 Q CB -0.256 27.989 28.738 -0.822 0.000 0.901 386 Q HN 0.472 nan 8.270 nan 0.000 0.429 387 E N 0.671 120.787 120.200 -0.139 0.000 2.107 387 E HA -0.062 4.290 4.350 0.002 0.000 0.191 387 E C 1.897 178.451 176.600 -0.076 0.000 0.982 387 E CA 0.633 57.048 56.400 0.024 0.000 0.809 387 E CB -0.207 29.587 29.700 0.156 0.000 0.756 387 E HN 0.356 nan 8.360 nan 0.000 0.459 388 I N 0.318 120.880 120.570 -0.014 0.000 2.179 388 I HA -0.264 3.907 4.170 0.002 0.000 0.242 388 I C 2.365 178.545 176.117 0.105 0.000 1.088 388 I CA 1.133 62.450 61.300 0.029 0.000 1.357 388 I CB -0.430 37.664 38.000 0.156 0.000 1.051 388 I HN 0.177 nan 8.210 nan 0.000 0.409 389 A N 0.653 123.508 122.820 0.059 0.000 1.933 389 A HA -0.246 4.075 4.320 0.002 0.000 0.218 389 A C 2.459 179.862 177.584 -0.302 0.000 1.175 389 A CA 1.716 53.656 52.037 -0.161 0.000 0.628 389 A CB -0.663 18.081 19.000 -0.427 0.000 0.814 389 A HN 0.356 nan 8.150 nan 0.000 0.444 390 R N -0.611 119.471 120.500 -0.696 0.000 2.096 390 R HA -0.110 4.232 4.340 0.002 0.000 0.235 390 R C 2.449 178.484 176.300 -0.441 0.000 1.127 390 R CA 1.698 57.143 56.100 -1.091 0.000 0.968 390 R CB -0.312 29.341 30.300 -1.079 0.000 0.861 390 R HN 0.497 nan 8.270 nan 0.000 0.440 391 S N -0.400 115.111 115.700 -0.315 0.000 2.368 391 S HA -0.091 4.380 4.470 0.002 0.000 0.224 391 S C 1.640 176.077 174.600 -0.271 0.000 1.029 391 S CA 0.894 58.911 58.200 -0.304 0.000 0.988 391 S CB -0.246 62.731 63.200 -0.371 0.000 0.838 391 S HN 0.343 nan 8.310 nan 0.000 0.462 392 F N 2.007 121.886 119.950 -0.119 0.000 2.134 392 F HA 0.064 4.593 4.527 0.002 0.000 0.299 392 F C 2.619 178.443 175.800 0.040 0.000 1.097 392 F CA 1.057 59.050 58.000 -0.012 0.000 1.264 392 F CB -1.196 37.916 39.000 0.185 0.000 1.001 392 F HN 0.336 nan 8.300 nan 0.000 0.479 393 G N -0.236 108.658 108.800 0.157 0.000 2.442 393 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 393 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 393 G C 1.909 176.863 174.900 0.091 0.000 1.141 393 G CA 0.700 45.878 45.100 0.130 0.000 0.763 393 G HN 0.140 nan 8.290 nan 0.000 0.554 394 K N 0.174 120.571 120.400 -0.005 0.000 2.057 394 K HA 0.085 4.407 4.320 0.002 0.000 0.206 394 K C 2.562 179.169 176.600 0.011 0.000 1.050 394 K CA 0.485 56.759 56.287 -0.021 0.000 0.935 394 K CB -0.540 31.901 32.500 -0.099 0.000 0.715 394 K HN 0.355 nan 8.250 nan 0.000 0.439 395 L N 0.431 121.648 121.223 -0.011 0.000 2.042 395 L HA -0.167 4.175 4.340 0.002 0.000 0.210 395 L C 2.635 179.672 176.870 0.278 0.000 1.076 395 L CA 1.236 56.094 54.840 0.029 0.000 0.749 395 L CB -0.449 41.469 42.059 -0.235 0.000 0.893 395 L HN 0.179 nan 8.230 nan 0.000 0.432 396 M N -0.380 119.439 119.600 0.366 0.000 2.149 396 M HA -0.193 4.289 4.480 0.002 0.000 0.261 396 M C 2.553 178.976 176.300 0.205 0.000 1.064 396 M CA 2.065 57.569 55.300 0.340 0.000 1.102 396 M CB -0.514 32.258 32.600 0.287 0.000 1.369 396 M HN 0.408 nan 8.290 nan 0.000 0.408 397 S N -0.104 115.687 115.700 0.152 0.000 2.442 397 S HA -0.074 4.397 4.470 0.002 0.000 0.236 397 S C 1.588 176.247 174.600 0.099 0.000 1.007 397 S CA 0.804 59.067 58.200 0.105 0.000 0.965 397 S CB -0.189 63.058 63.200 0.077 0.000 0.773 397 S HN 0.342 nan 8.310 nan 0.000 0.504 398 K N 0.628 121.099 120.400 0.118 0.000 2.397 398 K HA 0.314 4.636 4.320 0.002 0.000 0.202 398 K C 1.179 177.864 176.600 0.142 0.000 1.022 398 K CA 0.537 56.890 56.287 0.109 0.000 1.141 398 K CB 0.301 32.855 32.500 0.091 0.000 0.857 398 K HN 0.580 nan 8.250 nan 0.000 0.514 399 G N 1.168 110.067 108.800 0.166 0.000 2.179 399 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 399 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 399 G C -0.214 174.805 174.900 0.198 0.000 0.990 399 G CA -0.099 45.090 45.100 0.148 0.000 0.646 399 G HN 0.384 nan 8.290 nan 0.000 0.517 400 W N 2.767 124.113 121.300 0.077 0.000 2.170 400 W HA 0.710 5.371 4.660 0.002 0.000 0.336 400 W C 0.249 176.831 176.519 0.104 0.000 1.283 400 W CA -0.248 57.157 57.345 0.100 0.000 1.224 400 W CB 0.560 30.096 29.460 0.128 0.000 1.132 400 W HN 0.110 nan 8.180 nan 0.000 0.571 401 R N 5.966 125.962 120.500 -0.839 0.000 2.651 401 R HA 0.392 4.733 4.340 0.002 0.000 0.278 401 R C -2.540 172.836 176.300 -1.540 0.000 1.010 401 R CA -2.131 53.342 56.100 -1.044 0.000 0.896 401 R CB 1.357 31.392 30.300 -0.442 0.000 1.211 401 R HN 0.344 nan 8.270 nan 0.000 0.456 402 P HA 0.209 nan 4.420 nan 0.000 0.274 402 P C 0.245 177.330 177.300 -0.358 0.000 1.246 402 P CA -0.424 62.230 63.100 -0.743 0.000 0.795 402 P CB 1.355 32.852 31.700 -0.339 0.000 1.006 403 R N 1.230 121.619 120.500 -0.185 0.000 2.062 403 R HA -0.055 4.286 4.340 0.002 0.000 0.231 403 R C 0.910 177.148 176.300 -0.104 0.000 1.136 403 R CA 1.165 57.191 56.100 -0.123 0.000 0.948 403 R CB 0.091 30.344 30.300 -0.078 0.000 0.845 403 R HN 0.471 nan 8.270 nan 0.000 0.430 404 R N -0.403 120.043 120.500 -0.090 0.000 2.705 404 R HA 0.272 4.614 4.340 0.002 0.000 0.246 404 R C -0.468 175.806 176.300 -0.044 0.000 1.142 404 R CA -0.635 55.431 56.100 -0.057 0.000 1.114 404 R CB 0.972 31.244 30.300 -0.047 0.000 1.256 404 R HN -0.034 nan 8.270 nan 0.000 0.536 405 T N 1.495 116.071 114.554 0.036 0.000 2.806 405 T HA 0.367 4.719 4.350 0.002 0.000 0.290 405 T C 0.255 174.954 174.700 -0.001 0.000 0.966 405 T CA -0.383 61.751 62.100 0.057 0.000 1.060 405 T CB 0.436 69.439 68.868 0.224 0.000 0.927 405 T HN 0.236 nan 8.240 nan 0.000 0.485 406 I N 3.838 124.330 120.570 -0.131 0.000 2.365 406 I HA 0.390 4.562 4.170 0.002 0.000 0.291 406 I C -0.031 175.890 176.117 -0.327 0.000 1.004 406 I CA -0.511 60.584 61.300 -0.340 0.000 1.311 406 I CB 0.951 38.568 38.000 -0.639 0.000 1.401 406 I HN 0.420 nan 8.210 nan 0.000 0.491 407 I N 6.229 126.565 120.570 -0.391 0.000 2.362 407 I HA 0.331 4.503 4.170 0.002 0.000 0.289 407 I C -0.742 175.047 176.117 -0.546 0.000 0.994 407 I CA -0.385 60.721 61.300 -0.322 0.000 1.158 407 I CB 1.017 38.897 38.000 -0.200 0.000 1.315 407 I HN 0.339 nan 8.210 nan 0.000 0.451 408 F N 4.765 124.437 119.950 -0.464 0.000 2.421 408 F HA 0.708 5.236 4.527 0.002 0.000 0.337 408 F C 0.462 175.951 175.800 -0.519 0.000 1.105 408 F CA -0.472 57.159 58.000 -0.616 0.000 1.049 408 F CB 1.742 40.046 39.000 -1.160 0.000 1.139 408 F HN 0.426 nan 8.300 nan 0.000 0.479 409 A N 1.777 124.383 122.820 -0.357 0.000 2.427 409 A HA 0.591 4.912 4.320 0.002 0.000 0.298 409 A C -0.979 176.240 177.584 -0.609 0.000 1.036 409 A CA -0.658 50.974 52.037 -0.674 0.000 0.701 409 A CB 1.555 19.528 19.000 -1.711 0.000 1.250 409 A HN 0.557 nan 8.150 nan 0.000 0.412 410 S N 2.469 117.965 115.700 -0.339 0.000 2.461 410 S HA 0.552 5.023 4.470 0.002 0.000 0.322 410 S C -0.812 173.707 174.600 -0.136 0.000 1.063 410 S CA -0.374 57.673 58.200 -0.255 0.000 1.120 410 S CB -0.146 62.901 63.200 -0.255 0.000 0.968 410 S HN 0.527 nan 8.310 nan 0.000 0.467 411 W N 2.785 124.157 121.300 0.120 0.000 2.303 411 W HA 0.452 5.113 4.660 0.003 0.000 0.334 411 W C 0.589 177.209 176.519 0.168 0.000 1.197 411 W CA -0.850 56.583 57.345 0.146 0.000 1.262 411 W CB 0.588 30.160 29.460 0.187 0.000 1.153 411 W HN 0.482 nan 8.180 nan 0.000 0.596 412 D N -0.028 120.643 120.400 0.451 0.000 2.326 412 D HA 0.405 5.046 4.640 0.002 0.000 0.248 412 D C 0.290 176.735 176.300 0.242 0.000 1.001 412 D CA 0.114 54.302 54.000 0.313 0.000 0.961 412 D CB 1.721 42.692 40.800 0.285 0.000 1.183 412 D HN 0.566 nan 8.370 nan 0.000 0.502 413 A N 1.737 124.675 122.820 0.197 0.000 2.832 413 A HA -0.225 4.096 4.320 0.002 0.000 0.280 413 A C 1.495 179.161 177.584 0.136 0.000 1.464 413 A CA 1.370 53.520 52.037 0.188 0.000 0.804 413 A CB -1.849 17.217 19.000 0.110 0.000 1.020 413 A HN 0.643 nan 8.150 nan 0.000 0.563 414 E N 0.127 120.346 120.200 0.031 0.000 2.110 414 E HA -0.206 4.146 4.350 0.002 0.000 0.193 414 E C 1.455 177.964 176.600 -0.151 0.000 0.988 414 E CA 1.516 57.815 56.400 -0.169 0.000 0.804 414 E CB -0.075 29.275 29.700 -0.583 0.000 0.745 414 E HN 0.774 nan 8.360 nan 0.000 0.458 415 E N -0.597 119.491 120.200 -0.187 0.000 2.409 415 E HA -0.116 4.236 4.350 0.002 0.000 0.198 415 E C 1.059 177.523 176.600 -0.227 0.000 1.024 415 E CA 0.434 56.660 56.400 -0.289 0.000 0.861 415 E CB -0.206 28.905 29.700 -0.981 0.000 0.788 415 E HN 0.329 nan 8.360 nan 0.000 0.521 416 F N -0.308 119.649 119.950 0.012 0.000 2.641 416 F HA 0.307 4.835 4.527 0.002 0.000 0.302 416 F C 1.213 177.105 175.800 0.153 0.000 1.098 416 F CA 0.249 58.374 58.000 0.209 0.000 1.318 416 F CB 1.171 40.275 39.000 0.173 0.000 1.035 416 F HN 0.005 nan 8.300 nan 0.000 0.551 417 G N 0.200 109.089 108.800 0.149 0.000 2.192 417 G HA2 -0.124 3.838 3.960 0.002 0.000 0.152 417 G HA3 -0.124 3.838 3.960 0.002 0.000 0.152 417 G C 0.363 175.219 174.900 -0.073 0.000 1.057 417 G CA -0.366 44.744 45.100 0.017 0.000 0.748 417 G HN 0.279 nan 8.290 nan 0.000 0.488 418 L N -1.523 119.651 121.223 -0.083 0.000 3.865 418 L HA -0.258 4.083 4.340 0.002 0.000 0.408 418 L C 2.033 178.802 176.870 -0.169 0.000 1.209 418 L CA 0.762 55.508 54.840 -0.158 0.000 0.940 418 L CB -2.023 39.908 42.059 -0.214 0.000 1.971 418 L HN 0.404 nan 8.230 nan 0.000 0.899 419 L N -0.281 120.890 121.223 -0.087 0.000 2.044 419 L HA -0.048 4.294 4.340 0.002 0.000 0.205 419 L C 2.569 179.352 176.870 -0.144 0.000 1.075 419 L CA 1.893 56.669 54.840 -0.107 0.000 0.747 419 L CB -0.557 41.489 42.059 -0.021 0.000 0.903 419 L HN 0.557 nan 8.230 nan 0.000 0.435 420 G N 0.138 108.912 108.800 -0.043 0.000 2.402 420 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 420 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 420 G C 1.835 176.640 174.900 -0.159 0.000 1.162 420 G CA 0.992 46.121 45.100 0.048 0.000 0.777 420 G HN 0.487 nan 8.290 nan 0.000 0.539 421 S N 0.125 115.517 115.700 -0.512 0.000 2.383 421 S HA -0.098 4.374 4.470 0.002 0.000 0.227 421 S C 2.238 176.522 174.600 -0.527 0.000 1.026 421 S CA 2.011 59.496 58.200 -1.191 0.000 0.981 421 S CB -0.717 61.592 63.200 -1.485 0.000 0.818 421 S HN 0.249 nan 8.310 nan 0.000 0.472 422 T N 2.134 116.446 114.554 -0.405 0.000 2.812 422 T HA 0.027 4.378 4.350 0.002 0.000 0.264 422 T C 1.777 176.255 174.700 -0.370 0.000 1.042 422 T CA 1.286 63.160 62.100 -0.377 0.000 1.140 422 T CB -0.311 68.347 68.868 -0.349 0.000 0.870 422 T HN 0.369 nan 8.240 nan 0.000 0.445 423 E N 0.220 120.160 120.200 -0.433 0.000 2.110 423 E HA -0.111 4.241 4.350 0.002 0.000 0.193 423 E C 1.758 178.048 176.600 -0.516 0.000 0.988 423 E CA 0.805 56.823 56.400 -0.637 0.000 0.804 423 E CB -0.341 28.666 29.700 -1.156 0.000 0.745 423 E HN 0.665 nan 8.360 nan 0.000 0.458 424 W N 1.463 122.507 121.300 -0.426 0.000 2.436 424 W HA -0.044 4.617 4.660 0.002 0.000 0.284 424 W C 2.327 178.862 176.519 0.028 0.000 1.225 424 W CA 1.913 59.278 57.345 0.033 0.000 1.271 424 W CB -0.111 29.550 29.460 0.335 0.000 1.114 424 W HN 0.057 nan 8.180 nan 0.000 0.559 425 A N 0.157 123.005 122.820 0.046 0.000 1.933 425 A HA -0.213 4.108 4.320 0.002 0.000 0.218 425 A C 1.803 179.236 177.584 -0.251 0.000 1.175 425 A CA 1.855 53.775 52.037 -0.196 0.000 0.628 425 A CB -0.759 17.891 19.000 -0.583 0.000 0.814 425 A HN 0.444 nan 8.150 nan 0.000 0.444 426 E N -0.742 119.302 120.200 -0.259 0.000 2.110 426 E HA -0.215 4.136 4.350 0.002 0.000 0.193 426 E C 2.026 178.533 176.600 -0.155 0.000 0.988 426 E CA 1.240 57.503 56.400 -0.228 0.000 0.804 426 E CB -0.093 29.447 29.700 -0.268 0.000 0.745 426 E HN 0.833 nan 8.360 nan 0.000 0.458 427 E N 0.724 120.831 120.200 -0.155 0.000 2.072 427 E HA -0.116 4.235 4.350 0.002 0.000 0.191 427 E C 1.328 177.828 176.600 -0.167 0.000 0.985 427 E CA 0.850 57.197 56.400 -0.089 0.000 0.801 427 E CB 0.234 29.938 29.700 0.006 0.000 0.750 427 E HN 0.095 nan 8.360 nan 0.000 0.452 428 N N 0.356 118.853 118.700 -0.337 0.000 2.235 428 N HA -0.036 4.705 4.740 0.002 0.000 0.209 428 N C 1.351 176.748 175.510 -0.188 0.000 1.122 428 N CA 0.106 52.941 53.050 -0.359 0.000 0.845 428 N CB 1.096 39.087 38.487 -0.826 0.000 1.004 428 N HN 0.069 nan 8.380 nan 0.000 0.499 429 V N 1.677 121.510 119.914 -0.136 0.000 2.317 429 V HA -0.293 3.829 4.120 0.002 0.000 0.251 429 V C 2.024 178.111 176.094 -0.013 0.000 1.065 429 V CA 1.873 64.130 62.300 -0.070 0.000 1.049 429 V CB -0.095 31.681 31.823 -0.078 0.000 0.651 429 V HN 0.174 nan 8.190 nan 0.000 0.450 430 K N 0.581 120.976 120.400 -0.007 0.000 2.057 430 K HA -0.078 4.243 4.320 0.002 0.000 0.206 430 K C 2.058 178.686 176.600 0.046 0.000 1.050 430 K CA 2.170 58.469 56.287 0.020 0.000 0.935 430 K CB -0.812 31.700 32.500 0.021 0.000 0.715 430 K HN 0.821 nan 8.250 nan 0.000 0.439 431 I N -2.013 118.595 120.570 0.064 0.000 2.406 431 I HA -0.111 4.060 4.170 0.002 0.000 0.249 431 I C 2.139 178.385 176.117 0.214 0.000 1.122 431 I CA 0.850 62.235 61.300 0.142 0.000 1.431 431 I CB -0.480 37.645 38.000 0.208 0.000 1.087 431 I HN -0.120 nan 8.210 nan 0.000 0.424 432 L N 1.504 122.843 121.223 0.194 0.000 2.056 432 L HA -0.186 4.155 4.340 0.002 0.000 0.207 432 L C 3.063 180.060 176.870 0.212 0.000 1.078 432 L CA 1.871 56.883 54.840 0.286 0.000 0.749 432 L CB -0.787 41.417 42.059 0.242 0.000 0.901 432 L HN 0.483 nan 8.230 nan 0.000 0.433 433 Q N -0.498 119.377 119.800 0.124 0.000 2.297 433 Q HA -0.165 4.177 4.340 0.002 0.000 0.204 433 Q C 1.234 177.279 176.000 0.075 0.000 0.962 433 Q CA 1.056 56.916 55.803 0.095 0.000 0.879 433 Q CB -0.071 28.698 28.738 0.052 0.000 0.947 433 Q HN 0.449 nan 8.270 nan 0.000 0.462 434 E N 0.619 120.854 120.200 0.059 0.000 2.472 434 E HA 0.105 4.457 4.350 0.002 0.000 0.196 434 E C 1.000 177.594 176.600 -0.010 0.000 1.033 434 E CA 0.201 56.614 56.400 0.023 0.000 0.886 434 E CB 0.580 30.287 29.700 0.011 0.000 0.944 434 E HN 0.454 nan 8.360 nan 0.000 0.492 435 R N -0.530 119.961 120.500 -0.016 0.000 2.556 435 R HA 0.227 4.568 4.340 0.002 0.000 0.276 435 R C 0.261 176.489 176.300 -0.120 0.000 0.931 435 R CA -0.008 55.982 56.100 -0.183 0.000 1.061 435 R CB 0.919 30.907 30.300 -0.520 0.000 1.432 435 R HN -0.166 nan 8.270 nan 0.000 0.547 436 S N 1.579 117.348 115.700 0.115 0.000 2.523 436 S HA 0.196 4.667 4.470 0.002 0.000 0.275 436 S C 1.232 175.963 174.600 0.217 0.000 1.281 436 S CA -0.433 57.915 58.200 0.246 0.000 1.050 436 S CB 1.115 64.546 63.200 0.384 0.000 0.937 436 S HN 0.041 nan 8.310 nan 0.000 0.492 437 I N 1.535 122.226 120.570 0.201 0.000 2.277 437 I HA 0.183 4.354 4.170 0.002 0.000 0.243 437 I C 1.190 177.532 176.117 0.375 0.000 1.094 437 I CA 0.866 62.298 61.300 0.220 0.000 1.393 437 I CB -1.347 36.702 38.000 0.082 0.000 1.078 437 I HN 0.680 nan 8.210 nan 0.000 0.417 438 A N -1.135 121.879 122.820 0.322 0.000 2.586 438 A HA 0.559 4.880 4.320 0.002 0.000 0.291 438 A C -1.943 175.826 177.584 0.307 0.000 1.062 438 A CA -0.443 51.806 52.037 0.353 0.000 0.666 438 A CB 0.953 20.154 19.000 0.334 0.000 1.281 438 A HN 0.133 nan 8.150 nan 0.000 0.421 439 Y N 1.674 122.086 120.300 0.187 0.000 2.338 439 Y HA 0.671 5.222 4.550 0.003 0.000 0.333 439 Y C -1.169 174.780 175.900 0.081 0.000 0.968 439 Y CA -0.982 57.188 58.100 0.116 0.000 1.123 439 Y CB 1.134 39.681 38.460 0.145 0.000 1.165 439 Y HN 0.530 nan 8.280 nan 0.000 0.452 440 I N 5.789 126.141 120.570 -0.364 0.000 2.362 440 I HA 0.223 4.394 4.170 0.002 0.000 0.289 440 I C -0.233 175.658 176.117 -0.378 0.000 0.994 440 I CA -0.732 60.436 61.300 -0.220 0.000 1.158 440 I CB 0.995 38.914 38.000 -0.136 0.000 1.315 440 I HN 0.715 nan 8.210 nan 0.000 0.451 441 N N 3.037 121.727 118.700 -0.015 0.000 2.445 441 N HA 0.246 4.988 4.740 0.002 0.000 0.264 441 N C -0.071 175.487 175.510 0.080 0.000 1.227 441 N CA 0.230 53.384 53.050 0.173 0.000 0.963 441 N CB 0.989 39.760 38.487 0.474 0.000 1.188 441 N HN 0.499 nan 8.380 nan 0.000 0.491 442 S N 0.502 116.284 115.700 0.137 0.000 2.569 442 S HA 0.159 4.630 4.470 0.002 0.000 0.215 442 S C -0.832 173.850 174.600 0.137 0.000 1.096 442 S CA -0.658 57.601 58.200 0.099 0.000 1.183 442 S CB -0.514 62.713 63.200 0.046 0.000 1.324 442 S HN 0.626 nan 8.310 nan 0.000 0.421 443 D N 1.155 121.673 120.400 0.196 0.000 2.453 443 D HA 0.345 4.986 4.640 0.002 0.000 0.282 443 D C 0.170 176.546 176.300 0.126 0.000 1.222 443 D CA -0.175 53.941 54.000 0.194 0.000 1.079 443 D CB 0.836 41.838 40.800 0.335 0.000 1.128 443 D HN 0.332 nan 8.370 nan 0.000 0.568 444 S N -0.815 114.967 115.700 0.138 0.000 2.599 444 S HA 0.007 4.478 4.470 0.002 0.000 0.303 444 S C 1.209 175.848 174.600 0.065 0.000 1.267 444 S CA 0.362 58.620 58.200 0.097 0.000 1.055 444 S CB 0.420 63.695 63.200 0.125 0.000 0.790 444 S HN 0.471 nan 8.310 nan 0.000 0.500 445 S N 1.144 116.865 115.700 0.035 0.000 2.502 445 S HA 0.226 4.698 4.470 0.002 0.000 0.215 445 S C 0.362 174.971 174.600 0.014 0.000 1.009 445 S CA -0.223 57.993 58.200 0.026 0.000 0.908 445 S CB -0.094 63.120 63.200 0.024 0.000 0.801 445 S HN 0.589 nan 8.310 nan 0.000 0.505 446 I N 2.321 122.868 120.570 -0.039 0.000 2.933 446 I HA 0.278 4.450 4.170 0.002 0.000 0.306 446 I C 0.756 176.782 176.117 -0.151 0.000 1.516 446 I CA -0.664 60.596 61.300 -0.066 0.000 0.819 446 I CB 0.678 38.588 38.000 -0.151 0.000 2.085 446 I HN 0.286 nan 8.210 nan 0.000 0.621 447 E N 1.745 121.901 120.200 -0.074 0.000 2.347 447 E HA 0.319 4.671 4.350 0.002 0.000 0.196 447 E C 0.820 177.471 176.600 0.086 0.000 1.008 447 E CA 0.538 56.859 56.400 -0.131 0.000 0.852 447 E CB 0.329 30.073 29.700 0.074 0.000 0.783 447 E HN 0.499 nan 8.360 nan 0.000 0.505 448 G N 0.837 109.743 108.800 0.176 0.000 2.548 448 G HA2 0.216 4.178 3.960 0.002 0.000 0.301 448 G HA3 0.216 4.178 3.960 0.002 0.000 0.301 448 G C -1.114 173.879 174.900 0.156 0.000 1.349 448 G CA -0.350 44.861 45.100 0.185 0.000 0.792 448 G HN 0.130 nan 8.290 nan 0.000 0.481 449 N N -1.424 117.320 118.700 0.073 0.000 2.299 449 N HA 0.134 4.875 4.740 0.002 0.000 0.246 449 N C 0.301 175.959 175.510 0.247 0.000 1.254 449 N CA -0.437 52.680 53.050 0.112 0.000 0.879 449 N CB 0.214 38.640 38.487 -0.102 0.000 1.214 449 N HN 0.449 nan 8.380 nan 0.000 0.510 450 Y N 0.679 121.051 120.300 0.120 0.000 2.205 450 Y HA 0.355 4.906 4.550 0.002 0.000 0.292 450 Y C 0.594 176.503 175.900 0.016 0.000 1.119 450 Y CA 1.089 59.223 58.100 0.057 0.000 1.117 450 Y CB 0.153 38.611 38.460 -0.003 0.000 1.037 450 Y HN 0.111 nan 8.280 nan 0.000 0.510 451 T N -1.246 113.113 114.554 -0.325 0.000 2.661 451 T HA 0.363 4.714 4.350 0.002 0.000 0.305 451 T C -2.025 171.957 174.700 -1.197 0.000 1.441 451 T CA -0.640 60.980 62.100 -0.799 0.000 0.999 451 T CB 0.234 68.732 68.868 -0.617 0.000 1.650 451 T HN 0.053 nan 8.240 nan 0.000 0.489 452 L N 2.174 122.684 121.223 -1.190 0.000 2.417 452 L HA 0.681 5.022 4.340 0.002 0.000 0.268 452 L C 0.221 176.663 176.870 -0.713 0.000 1.158 452 L CA 0.149 54.325 54.840 -1.107 0.000 0.819 452 L CB 0.647 41.907 42.059 -1.332 0.000 1.112 452 L HN 0.623 nan 8.230 nan 0.000 0.458 453 R N 2.867 123.073 120.500 -0.491 0.000 2.513 453 R HA 0.720 5.062 4.340 0.002 0.000 0.301 453 R C -1.940 174.201 176.300 -0.265 0.000 0.968 453 R CA -0.603 55.347 56.100 -0.250 0.000 0.872 453 R CB 1.510 31.724 30.300 -0.143 0.000 1.177 453 R HN 0.512 nan 8.270 nan 0.000 0.444 454 V N 3.948 123.770 119.914 -0.153 0.000 2.604 454 V HA 0.417 4.538 4.120 0.002 0.000 0.305 454 V C -1.030 175.003 176.094 -0.103 0.000 1.043 454 V CA -0.820 61.388 62.300 -0.153 0.000 0.888 454 V CB 2.104 33.852 31.823 -0.126 0.000 0.995 454 V HN 0.785 nan 8.190 nan 0.000 0.429 455 D N 3.595 123.881 120.400 -0.189 0.000 2.492 455 D HA 0.684 5.326 4.640 0.002 0.000 0.248 455 D C -0.562 175.523 176.300 -0.358 0.000 1.101 455 D CA -0.032 53.809 54.000 -0.266 0.000 0.840 455 D CB 2.030 42.624 40.800 -0.344 0.000 1.209 455 D HN 0.867 nan 8.370 nan 0.000 0.524 456 C N -0.366 118.734 119.300 -0.332 0.000 3.312 456 C HA 0.681 5.142 4.460 0.002 0.000 0.332 456 C C 0.245 174.953 174.990 -0.470 0.000 1.340 456 C CA -0.875 57.900 59.018 -0.404 0.000 1.265 456 C CB 1.254 28.862 27.740 -0.220 0.000 1.563 456 C HN 0.549 nan 8.230 nan 0.000 0.471 457 T N 1.431 115.627 114.554 -0.597 0.000 2.932 457 T HA 0.344 4.695 4.350 0.002 0.000 0.312 457 T C -1.273 172.987 174.700 -0.734 0.000 1.071 457 T CA -0.101 61.639 62.100 -0.601 0.000 1.128 457 T CB 0.512 69.199 68.868 -0.302 0.000 0.984 457 T HN 0.689 nan 8.240 nan 0.000 0.549 458 P HA -0.032 nan 4.420 nan 0.000 0.218 458 P C 1.626 178.340 177.300 -0.977 0.000 1.146 458 P CA 0.948 63.029 63.100 -1.698 0.000 0.813 458 P CB -0.070 30.850 31.700 -1.299 0.000 0.778 459 L N -1.772 119.083 121.223 -0.613 0.000 2.189 459 L HA -0.176 4.166 4.340 0.002 0.000 0.214 459 L C 2.050 178.820 176.870 -0.167 0.000 1.097 459 L CA 1.323 55.963 54.840 -0.332 0.000 0.764 459 L CB -0.690 40.971 42.059 -0.664 0.000 0.900 459 L HN 0.034 nan 8.230 nan 0.000 0.436 460 L N -2.426 118.667 121.223 -0.216 0.000 2.607 460 L HA -0.016 4.326 4.340 0.002 0.000 0.228 460 L C 2.087 178.983 176.870 0.045 0.000 1.123 460 L CA -0.339 54.505 54.840 0.008 0.000 0.890 460 L CB -0.135 41.923 42.059 -0.001 0.000 1.103 460 L HN 0.122 nan 8.230 nan 0.000 0.468 461 Y N 0.504 120.724 120.300 -0.133 0.000 2.128 461 Y HA -0.343 4.208 4.550 0.002 0.000 0.284 461 Y C 2.752 178.483 175.900 -0.281 0.000 1.154 461 Y CA 1.274 59.194 58.100 -0.300 0.000 1.149 461 Y CB -0.860 37.484 38.460 -0.193 0.000 0.976 461 Y HN 0.321 nan 8.280 nan 0.000 0.505 462 Q N -0.048 119.848 119.800 0.159 0.000 2.084 462 Q HA -0.196 4.146 4.340 0.002 0.000 0.202 462 Q C 2.256 178.354 176.000 0.163 0.000 0.978 462 Q CA 1.545 57.469 55.803 0.202 0.000 0.844 462 Q CB -0.399 28.453 28.738 0.189 0.000 0.898 462 Q HN 0.459 nan 8.270 nan 0.000 0.426 463 L N 0.432 121.740 121.223 0.141 0.000 2.056 463 L HA -0.118 4.224 4.340 0.002 0.000 0.207 463 L C 2.260 179.201 176.870 0.118 0.000 1.078 463 L CA 1.289 56.210 54.840 0.136 0.000 0.749 463 L CB -0.616 41.533 42.059 0.149 0.000 0.901 463 L HN 0.064 nan 8.230 nan 0.000 0.433 464 V N -0.796 119.156 119.914 0.064 0.000 2.287 464 V HA -0.362 3.759 4.120 0.002 0.000 0.248 464 V C 2.285 178.514 176.094 0.225 0.000 1.053 464 V CA 2.287 64.630 62.300 0.072 0.000 1.027 464 V CB -0.878 30.934 31.823 -0.018 0.000 0.646 464 V HN 0.495 nan 8.190 nan 0.000 0.447 465 Y N 0.228 120.689 120.300 0.268 0.000 2.200 465 Y HA -0.259 4.292 4.550 0.002 0.000 0.290 465 Y C 2.652 178.606 175.900 0.090 0.000 1.137 465 Y CA 1.690 59.946 58.100 0.261 0.000 1.163 465 Y CB -0.208 38.348 38.460 0.161 0.000 0.988 465 Y HN 0.174 nan 8.280 nan 0.000 0.518 466 K N 0.989 121.520 120.400 0.219 0.000 2.032 466 K HA -0.205 4.116 4.320 0.002 0.000 0.209 466 K C 1.813 178.481 176.600 0.114 0.000 1.048 466 K CA 1.576 57.930 56.287 0.112 0.000 0.927 466 K CB -0.345 32.221 32.500 0.110 0.000 0.712 466 K HN 0.322 nan 8.250 nan 0.000 0.441 467 L N 0.749 122.059 121.223 0.143 0.000 2.156 467 L HA -0.105 4.237 4.340 0.002 0.000 0.208 467 L C 2.561 179.513 176.870 0.136 0.000 1.095 467 L CA 1.538 56.451 54.840 0.121 0.000 0.770 467 L CB -0.653 41.470 42.059 0.107 0.000 0.914 467 L HN 0.460 nan 8.230 nan 0.000 0.439 468 T N -3.209 111.473 114.554 0.213 0.000 2.962 468 T HA -0.167 4.185 4.350 0.002 0.000 0.270 468 T C 1.723 176.577 174.700 0.256 0.000 1.088 468 T CA 0.777 63.034 62.100 0.261 0.000 1.127 468 T CB -0.196 68.941 68.868 0.448 0.000 0.883 468 T HN 0.246 nan 8.240 nan 0.000 0.493 469 K N 1.162 121.672 120.400 0.182 0.000 2.362 469 K HA 0.007 4.328 4.320 0.002 0.000 0.200 469 K C 1.742 178.395 176.600 0.090 0.000 1.046 469 K CA 1.097 57.439 56.287 0.092 0.000 0.952 469 K CB 0.048 32.500 32.500 -0.080 0.000 0.753 469 K HN 0.614 nan 8.250 nan 0.000 0.466 470 E N 0.120 120.375 120.200 0.092 0.000 2.501 470 E HA 0.160 4.511 4.350 0.002 0.000 0.201 470 E C -0.229 176.420 176.600 0.081 0.000 1.016 470 E CA -0.052 56.399 56.400 0.085 0.000 0.920 470 E CB 0.572 30.322 29.700 0.083 0.000 1.023 470 E HN 0.175 nan 8.360 nan 0.000 0.474 471 I N 2.471 123.089 120.570 0.080 0.000 2.404 471 I HA 0.271 4.443 4.170 0.002 0.000 0.293 471 I C -2.460 173.695 176.117 0.063 0.000 0.992 471 I CA -2.808 58.523 61.300 0.052 0.000 1.149 471 I CB 1.687 39.708 38.000 0.035 0.000 1.315 471 I HN -0.274 nan 8.210 nan 0.000 0.446 472 P HA 0.016 nan 4.420 nan 0.000 0.268 472 P C -0.370 176.962 177.300 0.052 0.000 1.205 472 P CA -0.164 62.971 63.100 0.058 0.000 0.771 472 P CB 0.699 32.425 31.700 0.044 0.000 0.858 473 S N 3.854 119.596 115.700 0.071 0.000 2.533 473 S HA 0.141 4.613 4.470 0.002 0.000 0.282 473 S C -1.248 173.376 174.600 0.039 0.000 1.304 473 S CA -1.017 57.213 58.200 0.049 0.000 1.063 473 S CB -0.262 62.960 63.200 0.036 0.000 0.881 473 S HN 0.345 nan 8.310 nan 0.000 0.493 474 P HA 0.214 nan 4.420 nan 0.000 0.255 474 P C -0.636 176.653 177.300 -0.018 0.000 1.248 474 P CA -0.067 63.006 63.100 -0.044 0.000 0.807 474 P CB 0.030 31.633 31.700 -0.162 0.000 1.150 475 D N 1.058 121.480 120.400 0.038 0.000 2.302 475 D HA 0.127 4.769 4.640 0.002 0.000 0.248 475 D C 0.193 176.616 176.300 0.206 0.000 1.094 475 D CA 0.068 54.122 54.000 0.090 0.000 0.897 475 D CB 0.377 41.194 40.800 0.029 0.000 1.200 475 D HN -0.057 nan 8.370 nan 0.000 0.429 476 D N 0.477 120.970 120.400 0.156 0.000 2.493 476 D HA 0.306 4.948 4.640 0.002 0.000 0.240 476 D C 1.556 177.965 176.300 0.182 0.000 1.142 476 D CA 0.792 54.871 54.000 0.132 0.000 0.872 476 D CB 0.894 41.745 40.800 0.086 0.000 1.173 476 D HN 0.626 nan 8.370 nan 0.000 0.467 477 G N 1.573 110.414 108.800 0.068 0.000 2.195 477 G HA2 -0.299 3.663 3.960 0.002 0.000 0.246 477 G HA3 -0.299 3.663 3.960 0.002 0.000 0.246 477 G C 0.507 175.235 174.900 -0.287 0.000 0.984 477 G CA -0.312 44.722 45.100 -0.110 0.000 0.633 477 G HN 0.436 nan 8.290 nan 0.000 0.525 478 F N 1.154 121.111 119.950 0.011 0.000 2.855 478 F HA 0.451 4.979 4.527 0.002 0.000 0.317 478 F C 1.507 177.318 175.800 0.019 0.000 1.169 478 F CA -0.093 57.917 58.000 0.017 0.000 1.299 478 F CB 0.865 39.877 39.000 0.020 0.000 0.962 478 F HN 0.061 nan 8.300 nan 0.000 0.506 479 E N -0.004 120.265 120.200 0.115 0.000 2.265 479 E HA -0.135 4.217 4.350 0.002 0.000 0.196 479 E C 1.751 178.397 176.600 0.077 0.000 0.996 479 E CA 1.310 57.761 56.400 0.085 0.000 0.832 479 E CB -0.093 29.633 29.700 0.043 0.000 0.756 479 E HN 0.256 nan 8.360 nan 0.000 0.491 480 S N -0.910 114.835 115.700 0.075 0.000 2.601 480 S HA 0.300 4.772 4.470 0.002 0.000 0.244 480 S C 0.327 174.984 174.600 0.094 0.000 1.001 480 S CA -0.596 57.644 58.200 0.067 0.000 0.984 480 S CB 0.393 63.616 63.200 0.039 0.000 0.842 480 S HN -0.103 nan 8.310 nan 0.000 0.474 481 K N 1.429 121.916 120.400 0.144 0.000 2.395 481 K HA 0.570 4.892 4.320 0.002 0.000 0.245 481 K C -0.316 176.383 176.600 0.166 0.000 1.017 481 K CA -0.634 55.760 56.287 0.179 0.000 0.852 481 K CB 1.910 34.584 32.500 0.290 0.000 1.311 481 K HN 0.300 nan 8.250 nan 0.000 0.452 482 S N 0.180 115.979 115.700 0.164 0.000 2.652 482 S HA 0.098 4.570 4.470 0.002 0.000 0.270 482 S C 1.078 175.761 174.600 0.138 0.000 1.243 482 S CA -0.622 57.669 58.200 0.152 0.000 0.999 482 S CB 0.773 64.078 63.200 0.175 0.000 0.973 482 S HN 0.614 nan 8.310 nan 0.000 0.544 483 L N 1.190 122.489 121.223 0.127 0.000 2.079 483 L HA -0.036 4.306 4.340 0.002 0.000 0.210 483 L C 2.081 179.065 176.870 0.191 0.000 1.081 483 L CA 1.905 56.805 54.840 0.100 0.000 0.752 483 L CB -1.505 40.608 42.059 0.089 0.000 0.896 483 L HN 0.909 nan 8.230 nan 0.000 0.433 484 Y N 0.525 120.926 120.300 0.169 0.000 2.181 484 Y HA -0.258 4.294 4.550 0.002 0.000 0.288 484 Y C 2.390 178.350 175.900 0.100 0.000 1.146 484 Y CA 2.214 60.456 58.100 0.237 0.000 1.164 484 Y CB -0.120 38.438 38.460 0.163 0.000 0.982 484 Y HN 0.387 nan 8.280 nan 0.000 0.515 485 E N -0.349 119.970 120.200 0.198 0.000 2.051 485 E HA -0.213 4.139 4.350 0.002 0.000 0.192 485 E C 2.373 178.926 176.600 -0.078 0.000 0.991 485 E CA 1.808 58.260 56.400 0.086 0.000 0.799 485 E CB -0.255 29.570 29.700 0.208 0.000 0.748 485 E HN 0.616 nan 8.360 nan 0.000 0.449 486 S N 0.447 115.992 115.700 -0.258 0.000 2.368 486 S HA -0.183 4.288 4.470 0.002 0.000 0.224 486 S C 1.770 176.138 174.600 -0.386 0.000 1.029 486 S CA 0.725 58.480 58.200 -0.740 0.000 0.988 486 S CB -0.639 61.789 63.200 -1.286 0.000 0.838 486 S HN 0.467 nan 8.310 nan 0.000 0.462 487 W N 2.473 123.506 121.300 -0.445 0.000 2.358 487 W HA 0.025 4.686 4.660 0.002 0.000 0.303 487 W C 1.945 178.238 176.519 -0.377 0.000 1.208 487 W CA 0.749 57.852 57.345 -0.404 0.000 1.274 487 W CB -1.018 28.242 29.460 -0.333 0.000 1.138 487 W HN 0.353 nan 8.180 nan 0.000 0.515 488 L N 1.443 122.377 121.223 -0.481 0.000 2.017 488 L HA -0.167 4.174 4.340 0.002 0.000 0.208 488 L C 2.435 179.122 176.870 -0.304 0.000 1.073 488 L CA 2.817 57.306 54.840 -0.586 0.000 0.745 488 L CB -1.403 40.257 42.059 -0.666 0.000 0.894 488 L HN 0.228 nan 8.230 nan 0.000 0.432 489 E N -0.583 119.508 120.200 -0.182 0.000 2.077 489 E HA -0.256 4.096 4.350 0.002 0.000 0.193 489 E C 1.975 178.544 176.600 -0.052 0.000 0.989 489 E CA 1.492 57.857 56.400 -0.057 0.000 0.800 489 E CB 0.000 29.753 29.700 0.089 0.000 0.746 489 E HN 0.548 nan 8.360 nan 0.000 0.452 490 K N -0.719 119.611 120.400 -0.117 0.000 2.314 490 K HA -0.011 4.310 4.320 0.002 0.000 0.198 490 K C 0.115 176.742 176.600 0.045 0.000 1.045 490 K CA 0.624 56.870 56.287 -0.068 0.000 0.988 490 K CB 0.477 32.690 32.500 -0.478 0.000 0.783 490 K HN -0.053 nan 8.250 nan 0.000 0.484 491 D N 0.666 121.037 120.400 -0.048 0.000 2.846 491 D HA 0.128 4.769 4.640 0.002 0.000 0.279 491 D C -2.816 173.369 176.300 -0.192 0.000 1.222 491 D CA -2.074 51.905 54.000 -0.036 0.000 0.769 491 D CB 0.848 41.700 40.800 0.086 0.000 1.299 491 D HN -0.121 nan 8.370 nan 0.000 0.537 492 P HA 0.077 nan 4.420 nan 0.000 0.271 492 P C 0.149 177.336 177.300 -0.189 0.000 1.218 492 P CA -0.250 62.709 63.100 -0.235 0.000 0.780 492 P CB 1.088 32.689 31.700 -0.165 0.000 0.901 493 S N 2.868 118.436 115.700 -0.220 0.000 2.533 493 S HA 0.150 4.621 4.470 0.002 0.000 0.282 493 S C -1.379 173.161 174.600 -0.100 0.000 1.304 493 S CA -1.154 56.952 58.200 -0.156 0.000 1.063 493 S CB -0.273 62.823 63.200 -0.172 0.000 0.881 493 S HN 0.250 nan 8.310 nan 0.000 0.493 494 P HA -0.095 nan 4.420 nan 0.000 0.218 494 P C 1.019 178.302 177.300 -0.030 0.000 1.149 494 P CA 0.879 63.956 63.100 -0.038 0.000 0.817 494 P CB 0.067 31.757 31.700 -0.017 0.000 0.785 495 E N -1.620 118.562 120.200 -0.029 0.000 2.481 495 E HA 0.006 4.357 4.350 0.002 0.000 0.195 495 E C 0.316 176.898 176.600 -0.030 0.000 1.047 495 E CA 0.536 56.927 56.400 -0.015 0.000 0.867 495 E CB -0.542 29.161 29.700 0.005 0.000 0.858 495 E HN 0.191 nan 8.360 nan 0.000 0.513 496 N N 1.079 119.742 118.700 -0.061 0.000 2.752 496 N HA -0.008 4.734 4.740 0.002 0.000 0.268 496 N C 0.330 175.775 175.510 -0.109 0.000 1.190 496 N CA -0.229 52.776 53.050 -0.074 0.000 0.897 496 N CB 1.413 39.855 38.487 -0.074 0.000 1.515 496 N HN 0.015 nan 8.380 nan 0.000 0.567 497 K N 1.720 122.066 120.400 -0.090 0.000 2.360 497 K HA -0.063 4.259 4.320 0.002 0.000 0.201 497 K C 0.656 177.177 176.600 -0.133 0.000 1.046 497 K CA 1.002 57.227 56.287 -0.103 0.000 0.945 497 K CB 0.162 32.620 32.500 -0.070 0.000 0.750 497 K HN 0.423 nan 8.250 nan 0.000 0.464 498 N N 0.439 119.061 118.700 -0.131 0.000 2.336 498 N HA 0.075 4.816 4.740 0.002 0.000 0.189 498 N C -0.517 174.860 175.510 -0.222 0.000 1.113 498 N CA -0.138 52.828 53.050 -0.140 0.000 0.858 498 N CB 0.281 38.714 38.487 -0.089 0.000 0.970 498 N HN 0.156 nan 8.380 nan 0.000 0.471 499 L N 1.301 122.343 121.223 -0.302 0.000 2.342 499 L HA 0.544 4.885 4.340 0.002 0.000 0.271 499 L C -2.461 174.048 176.870 -0.601 0.000 1.008 499 L CA -2.145 52.391 54.840 -0.508 0.000 0.818 499 L CB 1.978 43.750 42.059 -0.478 0.000 1.296 499 L HN -0.156 nan 8.230 nan 0.000 0.427 500 P HA 0.091 nan 4.420 nan 0.000 0.272 500 P C -0.896 176.003 177.300 -0.668 0.000 1.223 500 P CA -0.476 61.952 63.100 -1.121 0.000 0.784 500 P CB 0.511 30.745 31.700 -2.443 0.000 0.923 501 R N 2.879 123.107 120.500 -0.454 0.000 2.489 501 R HA 0.247 4.588 4.340 0.002 0.000 0.287 501 R C -0.643 175.652 176.300 -0.010 0.000 1.053 501 R CA 0.225 56.224 56.100 -0.169 0.000 1.036 501 R CB -0.332 29.928 30.300 -0.067 0.000 0.966 501 R HN 0.468 nan 8.270 nan 0.000 0.432 502 I N 4.576 125.099 120.570 -0.078 0.000 2.466 502 I HA 0.242 4.414 4.170 0.002 0.000 0.289 502 I C -0.410 175.662 176.117 -0.074 0.000 1.026 502 I CA -0.994 60.274 61.300 -0.054 0.000 1.078 502 I CB 2.005 39.864 38.000 -0.236 0.000 1.249 502 I HN 0.649 nan 8.210 nan 0.000 0.429 503 N N 5.646 124.310 118.700 -0.060 0.000 2.476 503 N HA 0.356 5.098 4.740 0.002 0.000 0.275 503 N C -0.535 174.886 175.510 -0.147 0.000 1.190 503 N CA -0.715 52.287 53.050 -0.081 0.000 0.977 503 N CB 1.315 39.748 38.487 -0.089 0.000 1.200 503 N HN 0.429 nan 8.380 nan 0.000 0.515 504 K N 0.789 121.095 120.400 -0.158 0.000 2.202 504 K HA 0.271 4.592 4.320 0.002 0.000 0.264 504 K C -0.091 176.251 176.600 -0.431 0.000 1.010 504 K CA -0.284 55.804 56.287 -0.332 0.000 0.940 504 K CB 0.665 33.053 32.500 -0.187 0.000 0.983 504 K HN 0.286 nan 8.250 nan 0.000 0.475 505 L N 1.983 122.779 121.223 -0.712 0.000 2.319 505 L HA 0.173 4.514 4.340 0.002 0.000 0.280 505 L C 0.998 177.729 176.870 -0.231 0.000 1.099 505 L CA -0.083 54.423 54.840 -0.555 0.000 0.828 505 L CB 1.050 42.551 42.059 -0.929 0.000 1.150 505 L HN 0.886 nan 8.230 nan 0.000 0.442 506 G N 1.329 110.108 108.800 -0.035 0.000 3.157 506 G HA2 0.392 4.354 3.960 0.002 0.000 0.206 506 G HA3 0.392 4.354 3.960 0.002 0.000 0.206 506 G C -0.214 174.765 174.900 0.132 0.000 1.903 506 G CA 0.151 45.252 45.100 0.001 0.000 0.771 506 G HN 0.521 nan 8.290 nan 0.000 0.750 507 S N -3.189 112.557 115.700 0.076 0.000 3.081 507 S HA 0.591 5.062 4.470 0.002 0.000 0.316 507 S C 0.732 175.373 174.600 0.067 0.000 1.089 507 S CA 0.678 58.841 58.200 -0.062 0.000 0.897 507 S CB 0.964 64.061 63.200 -0.173 0.000 1.358 507 S HN 2.021 nan 8.310 nan 0.000 0.678 508 G N -0.004 108.770 108.800 -0.043 0.000 2.284 508 G HA2 -0.034 3.927 3.960 0.002 0.000 0.201 508 G HA3 -0.034 3.927 3.960 0.002 0.000 0.201 508 G C 0.173 175.081 174.900 0.015 0.000 0.998 508 G CA 0.646 45.825 45.100 0.132 0.000 0.651 508 G HN 1.264 nan 8.290 nan 0.000 0.489 509 S N -1.450 114.105 115.700 -0.241 0.000 2.703 509 S HA 0.480 4.952 4.470 0.002 0.000 0.273 509 S C -0.507 173.832 174.600 -0.436 0.000 1.178 509 S CA 0.471 58.582 58.200 -0.148 0.000 0.838 509 S CB 0.569 63.887 63.200 0.197 0.000 1.178 509 S HN -0.003 nan 8.310 nan 0.000 0.494 510 D N 1.189 121.531 120.400 -0.096 0.000 2.378 510 D HA 0.015 4.656 4.640 0.002 0.000 0.222 510 D C 1.478 177.649 176.300 -0.214 0.000 0.980 510 D CA 0.841 54.762 54.000 -0.132 0.000 0.907 510 D CB -0.300 40.559 40.800 0.098 0.000 0.899 510 D HN 0.543 nan 8.370 nan 0.000 0.527 511 F N 0.943 120.864 119.950 -0.048 0.000 2.546 511 F HA 0.057 4.586 4.527 0.002 0.000 0.298 511 F C 1.924 177.692 175.800 -0.055 0.000 1.120 511 F CA 0.258 58.071 58.000 -0.312 0.000 1.456 511 F CB -0.601 38.366 39.000 -0.055 0.000 1.088 511 F HN -0.156 nan 8.300 nan 0.000 0.572 512 E N 1.418 121.216 120.200 -0.670 0.000 2.038 512 E HA -0.246 4.105 4.350 0.002 0.000 0.195 512 E C 2.368 178.942 176.600 -0.043 0.000 1.000 512 E CA 1.429 57.630 56.400 -0.331 0.000 0.803 512 E CB -0.325 29.150 29.700 -0.375 0.000 0.750 512 E HN 0.488 nan 8.360 nan 0.000 0.448 513 A N -0.091 122.636 122.820 -0.155 0.000 1.930 513 A HA -0.154 4.168 4.320 0.002 0.000 0.217 513 A C 1.897 179.336 177.584 -0.242 0.000 1.175 513 A CA 1.235 53.139 52.037 -0.223 0.000 0.627 513 A CB -0.830 17.914 19.000 -0.427 0.000 0.815 513 A HN 0.402 nan 8.150 nan 0.000 0.443 514 Y N -1.936 118.339 120.300 -0.040 0.000 2.165 514 Y HA -0.181 4.371 4.550 0.003 0.000 0.286 514 Y C 2.168 178.186 175.900 0.196 0.000 1.155 514 Y CA 1.942 60.077 58.100 0.058 0.000 1.164 514 Y CB -0.498 37.919 38.460 -0.071 0.000 0.978 514 Y HN 0.431 nan 8.280 nan 0.000 0.513 515 F N 0.186 120.260 119.950 0.206 0.000 2.188 515 F HA -0.058 4.470 4.527 0.002 0.000 0.289 515 F C 2.144 178.071 175.800 0.212 0.000 1.082 515 F CA 1.069 59.198 58.000 0.216 0.000 1.282 515 F CB -0.323 38.794 39.000 0.194 0.000 1.060 515 F HN -0.131 nan 8.300 nan 0.000 0.493 516 Q N 0.105 120.008 119.800 0.171 0.000 2.245 516 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 516 Q C 2.204 178.269 176.000 0.109 0.000 0.955 516 Q CA 0.946 56.797 55.803 0.080 0.000 0.870 516 Q CB -0.217 28.567 28.738 0.077 0.000 0.945 516 Q HN 0.451 nan 8.270 nan 0.000 0.461 517 R N -0.006 120.544 120.500 0.084 0.000 2.121 517 R HA 0.164 4.505 4.340 0.002 0.000 0.206 517 R C 1.924 178.234 176.300 0.017 0.000 1.094 517 R CA 0.205 56.343 56.100 0.063 0.000 1.055 517 R CB 0.352 30.673 30.300 0.035 0.000 0.964 517 R HN 0.144 nan 8.270 nan 0.000 0.473 518 L N -0.521 120.703 121.223 0.003 0.000 2.554 518 L HA 0.326 4.667 4.340 0.002 0.000 0.225 518 L C 0.859 177.760 176.870 0.051 0.000 1.104 518 L CA 0.465 55.317 54.840 0.019 0.000 0.866 518 L CB 0.515 42.584 42.059 0.017 0.000 1.047 518 L HN 0.494 nan 8.230 nan 0.000 0.468 519 G N 1.836 110.661 108.800 0.041 0.000 2.225 519 G HA2 -0.278 3.683 3.960 0.002 0.000 0.264 519 G HA3 -0.278 3.683 3.960 0.002 0.000 0.264 519 G C -0.017 174.984 174.900 0.168 0.000 1.060 519 G CA -0.095 45.028 45.100 0.038 0.000 0.833 519 G HN 0.299 nan 8.290 nan 0.000 0.498 520 I N 1.164 121.904 120.570 0.283 0.000 2.315 520 I HA 0.521 4.692 4.170 0.002 0.000 0.291 520 I C 1.183 177.602 176.117 0.505 0.000 1.006 520 I CA -0.462 61.068 61.300 0.382 0.000 1.265 520 I CB 1.511 39.776 38.000 0.442 0.000 1.387 520 I HN 0.380 nan 8.210 nan 0.000 0.475 521 A N 5.295 128.365 122.820 0.417 0.000 2.580 521 A HA 0.259 4.580 4.320 0.002 0.000 0.244 521 A C 0.157 177.927 177.584 0.309 0.000 1.045 521 A CA 0.571 52.811 52.037 0.338 0.000 0.761 521 A CB -0.131 18.908 19.000 0.064 0.000 0.962 521 A HN 0.695 nan 8.150 nan 0.000 0.512 522 S N 0.426 116.198 115.700 0.119 0.000 2.599 522 S HA 0.888 5.359 4.470 0.002 0.000 0.287 522 S C 0.098 174.584 174.600 -0.191 0.000 1.105 522 S CA -0.049 58.188 58.200 0.062 0.000 0.899 522 S CB 2.260 65.520 63.200 0.100 0.000 1.100 522 S HN 1.524 nan 8.310 nan 0.000 0.482 523 G N 0.651 109.390 108.800 -0.101 0.000 2.696 523 G HA2 0.692 4.653 3.960 0.002 0.000 0.295 523 G HA3 0.692 4.653 3.960 0.002 0.000 0.295 523 G C -1.667 173.134 174.900 -0.165 0.000 1.398 523 G CA -0.803 44.180 45.100 -0.196 0.000 0.920 523 G HN 0.682 nan 8.290 nan 0.000 0.492 524 R N 0.167 120.529 120.500 -0.230 0.000 2.621 524 R HA 0.789 5.130 4.340 0.002 0.000 0.284 524 R C -1.259 174.953 176.300 -0.147 0.000 0.998 524 R CA -0.605 55.405 56.100 -0.150 0.000 0.895 524 R CB 1.976 32.146 30.300 -0.217 0.000 1.195 524 R HN 1.041 nan 8.270 nan 0.000 0.450 525 A N 4.214 126.969 122.820 -0.107 0.000 2.455 525 A HA 0.798 5.120 4.320 0.002 0.000 0.300 525 A C -1.380 176.139 177.584 -0.108 0.000 1.040 525 A CA -0.875 51.067 52.037 -0.158 0.000 0.697 525 A CB 1.604 20.495 19.000 -0.182 0.000 1.265 525 A HN 0.890 nan 8.150 nan 0.000 0.407 526 R N 1.114 121.530 120.500 -0.140 0.000 2.712 526 R HA 0.343 4.684 4.340 0.002 0.000 0.272 526 R C -2.107 174.138 176.300 -0.091 0.000 1.032 526 R CA -0.690 55.376 56.100 -0.056 0.000 0.874 526 R CB 0.114 30.408 30.300 -0.009 0.000 1.256 526 R HN 0.522 nan 8.270 nan 0.000 0.468 527 Y N 0.045 120.268 120.300 -0.127 0.000 2.336 527 Y HA 0.480 5.032 4.550 0.002 0.000 0.331 527 Y C 0.854 176.716 175.900 -0.064 0.000 1.211 527 Y CA 1.174 59.203 58.100 -0.118 0.000 1.346 527 Y CB 1.496 39.889 38.460 -0.111 0.000 1.271 527 Y HN 0.776 nan 8.280 nan 0.000 0.538 528 T N 2.501 117.042 114.554 -0.022 0.000 2.778 528 T HA 0.384 4.735 4.350 0.002 0.000 0.293 528 T C -0.991 173.771 174.700 0.103 0.000 1.144 528 T CA -1.067 61.057 62.100 0.039 0.000 1.010 528 T CB 0.871 69.729 68.868 -0.018 0.000 1.325 528 T HN 0.633 nan 8.240 nan 0.000 0.515 529 K N 1.553 122.011 120.400 0.096 0.000 2.136 529 K HA 0.381 4.702 4.320 0.002 0.000 0.237 529 K C 0.416 177.025 176.600 0.015 0.000 1.048 529 K CA -0.687 55.640 56.287 0.068 0.000 0.880 529 K CB 0.215 32.718 32.500 0.004 0.000 1.105 529 K HN 0.459 nan 8.250 nan 0.000 0.507 535 K N 0.613 120.837 120.400 -0.293 0.000 2.361 535 K HA 0.068 4.389 4.320 0.002 0.000 0.194 535 K C 0.734 177.235 176.600 -0.166 0.000 1.032 535 K CA 0.096 56.273 56.287 -0.184 0.000 1.048 535 K CB 0.128 32.592 32.500 -0.061 0.000 0.842 535 K HN 0.525 nan 8.250 nan 0.000 0.526 536 Y N 0.362 120.615 120.300 -0.079 0.000 2.379 536 Y HA 0.281 4.833 4.550 0.002 0.000 0.337 536 Y C 0.531 176.301 175.900 -0.216 0.000 1.238 536 Y CA -0.902 57.103 58.100 -0.158 0.000 1.405 536 Y CB 0.272 38.681 38.460 -0.084 0.000 1.310 536 Y HN -0.293 nan 8.280 nan 0.000 0.569 537 S N 1.614 117.159 115.700 -0.258 0.000 2.632 537 S HA 0.386 4.858 4.470 0.002 0.000 0.271 537 S C 0.371 174.887 174.600 -0.141 0.000 1.260 537 S CA -0.054 57.990 58.200 -0.260 0.000 1.010 537 S CB 1.014 64.033 63.200 -0.301 0.000 0.965 537 S HN 0.955 nan 8.310 nan 0.000 0.534 538 S N 0.288 115.898 115.700 -0.151 0.000 4.046 538 S HA -0.251 4.220 4.470 0.002 0.000 0.572 538 S C -0.354 174.352 174.600 0.177 0.000 2.022 538 S CA 2.148 60.231 58.200 -0.196 0.000 4.201 538 S CB -1.427 61.356 63.200 -0.694 0.000 0.438 538 S HN 0.926 nan 8.310 nan 0.000 0.618 539 Y N -1.406 119.039 120.300 0.242 0.000 2.581 539 Y HA 0.683 5.234 4.550 0.003 0.000 0.345 539 Y C -2.735 173.421 175.900 0.427 0.000 1.036 539 Y CA -2.631 55.702 58.100 0.388 0.000 1.042 539 Y CB 0.411 39.090 38.460 0.364 0.000 1.289 539 Y HN 0.150 nan 8.280 nan 0.000 0.471 540 P HA -0.201 nan 4.420 nan 0.000 0.216 540 P C 1.266 178.798 177.300 0.386 0.000 1.153 540 P CA 2.419 65.766 63.100 0.412 0.000 0.858 540 P CB 0.123 31.955 31.700 0.220 0.000 0.789 541 V N -5.390 114.792 119.914 0.446 0.000 3.577 541 V HA 0.133 4.255 4.120 0.002 0.000 0.294 541 V C 0.558 176.806 176.094 0.256 0.000 1.317 541 V CA -0.758 61.755 62.300 0.355 0.000 1.169 541 V CB -2.189 29.874 31.823 0.400 0.000 1.011 541 V HN -0.033 nan 8.190 nan 0.000 0.426 542 Y N 2.543 122.746 120.300 -0.162 0.000 2.881 542 Y HA 0.041 4.592 4.550 0.002 0.000 0.335 542 Y C 1.093 176.936 175.900 -0.095 0.000 1.263 542 Y CA 0.862 58.697 58.100 -0.443 0.000 1.572 542 Y CB -0.954 36.972 38.460 -0.891 0.000 1.237 542 Y HN 0.647 nan 8.280 nan 0.000 0.568 543 H N 2.169 120.934 119.070 -0.509 0.000 2.899 543 H HA -0.202 4.356 4.556 0.002 0.000 0.282 543 H C 0.282 175.415 175.328 -0.326 0.000 1.198 543 H CA 0.507 56.239 56.048 -0.526 0.000 1.140 543 H CB -1.214 27.938 29.762 -1.018 0.000 1.317 543 H HN 0.791 nan 8.280 nan 0.000 0.375 544 T N -1.919 112.600 114.554 -0.057 0.000 2.919 544 T HA 0.505 4.856 4.350 0.002 0.000 0.282 544 T C 1.652 176.287 174.700 -0.108 0.000 1.020 544 T CA -0.439 61.614 62.100 -0.079 0.000 0.994 544 T CB 1.479 70.356 68.868 0.014 0.000 1.180 544 T HN 0.289 nan 8.240 nan 0.000 0.566 545 I N -1.893 118.516 120.570 -0.268 0.000 2.850 545 I HA 0.024 4.195 4.170 0.002 0.000 0.266 545 I C 1.033 176.936 176.117 -0.356 0.000 1.257 545 I CA 0.906 61.999 61.300 -0.346 0.000 1.465 545 I CB -0.657 37.057 38.000 -0.477 0.000 1.091 545 I HN 0.489 nan 8.210 nan 0.000 0.467 546 Y N 1.816 122.064 120.300 -0.086 0.000 2.461 546 Y HA 0.264 4.815 4.550 0.002 0.000 0.277 546 Y C 0.746 176.538 175.900 -0.180 0.000 1.182 546 Y CA -0.486 57.403 58.100 -0.352 0.000 1.276 546 Y CB -0.412 37.755 38.460 -0.490 0.000 1.087 546 Y HN 0.255 nan 8.280 nan 0.000 0.519 547 E N 1.866 122.140 120.200 0.122 0.000 1.775 547 E HA 0.086 4.437 4.350 0.002 0.000 0.266 547 E C 0.168 176.875 176.600 0.178 0.000 1.191 547 E CA -0.057 56.454 56.400 0.185 0.000 1.048 547 E CB 0.034 29.876 29.700 0.235 0.000 1.081 547 E HN 0.244 nan 8.360 nan 0.000 0.434 548 T N -1.830 112.810 114.554 0.143 0.000 2.942 548 T HA 0.225 4.576 4.350 0.002 0.000 0.289 548 T C 0.749 175.590 174.700 0.235 0.000 1.044 548 T CA -0.878 61.292 62.100 0.116 0.000 1.023 548 T CB 0.998 69.919 68.868 0.089 0.000 1.123 548 T HN 0.295 nan 8.240 nan 0.000 0.512 549 F N 1.387 121.423 119.950 0.144 0.000 2.120 549 F HA -0.089 4.439 4.527 0.002 0.000 0.300 549 F C 2.113 178.027 175.800 0.191 0.000 1.095 549 F CA 1.777 59.885 58.000 0.179 0.000 1.249 549 F CB -0.224 38.876 39.000 0.167 0.000 0.995 549 F HN 0.697 nan 8.300 nan 0.000 0.480 550 E N 0.575 120.935 120.200 0.267 0.000 2.110 550 E HA -0.214 4.138 4.350 0.002 0.000 0.193 550 E C 1.980 178.616 176.600 0.059 0.000 0.988 550 E CA 1.351 57.833 56.400 0.137 0.000 0.804 550 E CB -0.573 29.300 29.700 0.289 0.000 0.745 550 E HN 0.512 nan 8.360 nan 0.000 0.458 551 L N -0.014 121.393 121.223 0.306 0.000 2.012 551 L HA -0.193 4.149 4.340 0.002 0.000 0.210 551 L C 2.049 179.055 176.870 0.227 0.000 1.073 551 L CA 1.355 56.474 54.840 0.466 0.000 0.748 551 L CB -0.202 42.182 42.059 0.542 0.000 0.891 551 L HN 0.027 nan 8.230 nan 0.000 0.431 552 V N -0.329 119.585 119.914 -0.001 0.000 2.307 552 V HA -0.217 3.904 4.120 0.002 0.000 0.245 552 V C 2.636 178.590 176.094 -0.234 0.000 1.045 552 V CA 1.946 64.165 62.300 -0.135 0.000 1.024 552 V CB -0.711 30.971 31.823 -0.234 0.000 0.651 552 V HN 0.548 nan 8.190 nan 0.000 0.449 553 E N 0.457 120.444 120.200 -0.355 0.000 2.106 553 E HA -0.213 4.139 4.350 0.002 0.000 0.192 553 E C 2.097 178.554 176.600 -0.240 0.000 0.984 553 E CA 1.088 57.323 56.400 -0.276 0.000 0.806 553 E CB 0.101 29.562 29.700 -0.399 0.000 0.750 553 E HN 0.445 nan 8.360 nan 0.000 0.458 554 K N -0.497 119.685 120.400 -0.363 0.000 2.137 554 K HA -0.003 4.319 4.320 0.002 0.000 0.202 554 K C 1.896 178.199 176.600 -0.496 0.000 1.052 554 K CA 0.824 56.774 56.287 -0.561 0.000 0.961 554 K CB -0.363 31.553 32.500 -0.974 0.000 0.741 554 K HN 0.165 nan 8.250 nan 0.000 0.452 555 F N -1.807 118.146 119.950 0.005 0.000 2.680 555 F HA 0.222 4.750 4.527 0.002 0.000 0.290 555 F C 1.697 177.257 175.800 -0.400 0.000 1.114 555 F CA -0.272 57.657 58.000 -0.118 0.000 1.333 555 F CB -0.216 38.777 39.000 -0.012 0.000 1.091 555 F HN -0.132 nan 8.300 nan 0.000 0.606 556 Y N -0.561 119.643 120.300 -0.160 0.000 2.353 556 Y HA 0.172 4.724 4.550 0.002 0.000 0.294 556 Y C 0.283 176.005 175.900 -0.297 0.000 1.135 556 Y CA 0.572 58.508 58.100 -0.273 0.000 1.176 556 Y CB 0.522 38.810 38.460 -0.288 0.000 1.124 556 Y HN -0.177 nan 8.280 nan 0.000 0.537 557 D N -1.447 118.818 120.400 -0.225 0.000 3.250 557 D HA 0.181 4.823 4.640 0.002 0.000 0.252 557 D C -2.515 173.567 176.300 -0.364 0.000 1.342 557 D CA -1.391 52.405 54.000 -0.341 0.000 0.807 557 D CB 0.626 41.136 40.800 -0.485 0.000 1.449 557 D HN -0.136 nan 8.370 nan 0.000 0.610 558 P HA -0.115 nan 4.420 nan 0.000 0.218 558 P C 1.353 178.715 177.300 0.105 0.000 1.148 558 P CA 1.387 64.460 63.100 -0.045 0.000 0.822 558 P CB -0.005 31.670 31.700 -0.042 0.000 0.784 559 T N -5.870 108.709 114.554 0.042 0.000 3.100 559 T HA 0.039 4.390 4.350 0.002 0.000 0.253 559 T C 0.850 175.682 174.700 0.219 0.000 1.118 559 T CA -0.154 62.008 62.100 0.102 0.000 1.058 559 T CB -1.275 67.605 68.868 0.021 0.000 0.953 559 T HN -0.014 nan 8.240 nan 0.000 0.515 560 F N 0.877 120.777 119.950 -0.084 0.000 3.021 560 F HA -0.270 4.258 4.527 0.002 0.000 0.294 560 F C 1.545 177.286 175.800 -0.099 0.000 0.761 560 F CA 0.926 58.877 58.000 -0.081 0.000 1.102 560 F CB -1.627 37.345 39.000 -0.046 0.000 1.380 560 F HN 0.233 nan 8.300 nan 0.000 0.387 561 K N 0.222 120.602 120.400 -0.034 0.000 2.155 561 K HA -0.124 4.197 4.320 0.002 0.000 0.203 561 K C 1.802 178.294 176.600 -0.179 0.000 1.052 561 K CA 1.467 57.709 56.287 -0.076 0.000 0.948 561 K CB -0.107 32.349 32.500 -0.073 0.000 0.728 561 K HN 0.396 nan 8.250 nan 0.000 0.448 562 K N 0.956 121.167 120.400 -0.314 0.000 2.057 562 K HA -0.142 4.179 4.320 0.002 0.000 0.206 562 K C 2.214 178.581 176.600 -0.388 0.000 1.050 562 K CA 1.265 57.208 56.287 -0.574 0.000 0.935 562 K CB -0.028 31.951 32.500 -0.868 0.000 0.715 562 K HN 0.160 nan 8.250 nan 0.000 0.439 563 Q N 0.738 120.381 119.800 -0.263 0.000 2.096 563 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 563 Q C 2.154 178.133 176.000 -0.036 0.000 0.982 563 Q CA 1.131 56.867 55.803 -0.111 0.000 0.850 563 Q CB -0.179 28.526 28.738 -0.054 0.000 0.901 563 Q HN 0.161 nan 8.270 nan 0.000 0.422 564 L N 0.810 122.018 121.223 -0.025 0.000 2.042 564 L HA -0.211 4.131 4.340 0.002 0.000 0.210 564 L C 2.328 179.171 176.870 -0.046 0.000 1.076 564 L CA 2.340 57.170 54.840 -0.017 0.000 0.749 564 L CB -0.817 41.231 42.059 -0.019 0.000 0.893 564 L HN 0.254 nan 8.230 nan 0.000 0.432 565 S N -1.840 113.817 115.700 -0.071 0.000 2.382 565 S HA -0.152 4.319 4.470 0.002 0.000 0.228 565 S C 1.917 176.504 174.600 -0.022 0.000 1.027 565 S CA 1.365 59.538 58.200 -0.045 0.000 0.991 565 S CB -1.167 62.012 63.200 -0.034 0.000 0.823 565 S HN 0.264 nan 8.310 nan 0.000 0.469 566 V N 2.484 122.390 119.914 -0.013 0.000 2.358 566 V HA -0.058 4.063 4.120 0.002 0.000 0.246 566 V C 3.177 179.265 176.094 -0.010 0.000 1.047 566 V CA 1.529 63.829 62.300 0.000 0.000 1.035 566 V CB -1.521 30.316 31.823 0.023 0.000 0.658 566 V HN 0.674 nan 8.190 nan 0.000 0.452 567 A N -0.614 122.202 122.820 -0.007 0.000 1.908 567 A HA -0.307 4.014 4.320 0.002 0.000 0.218 567 A C 2.177 179.738 177.584 -0.038 0.000 1.181 567 A CA 2.069 54.101 52.037 -0.008 0.000 0.627 567 A CB -0.498 18.503 19.000 0.002 0.000 0.818 567 A HN 0.628 nan 8.150 nan 0.000 0.445 568 Q N -1.224 118.542 119.800 -0.057 0.000 2.084 568 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 568 Q C 2.102 178.068 176.000 -0.056 0.000 0.978 568 Q CA 1.451 57.204 55.803 -0.084 0.000 0.844 568 Q CB -0.319 28.364 28.738 -0.091 0.000 0.898 568 Q HN 0.599 nan 8.270 nan 0.000 0.426 569 L N 0.847 122.049 121.223 -0.035 0.000 2.027 569 L HA -0.139 4.202 4.340 0.002 0.000 0.206 569 L C 2.106 178.971 176.870 -0.009 0.000 1.074 569 L CA 1.673 56.500 54.840 -0.022 0.000 0.745 569 L CB -0.216 41.817 42.059 -0.044 0.000 0.898 569 L HN -0.011 nan 8.230 nan 0.000 0.433 570 R N -0.555 119.938 120.500 -0.012 0.000 2.073 570 R HA -0.089 4.252 4.340 0.002 0.000 0.234 570 R C 2.221 178.544 176.300 0.038 0.000 1.134 570 R CA 1.262 57.364 56.100 0.004 0.000 0.952 570 R CB -1.053 29.249 30.300 0.004 0.000 0.850 570 R HN 0.571 nan 8.270 nan 0.000 0.433 571 G N 0.661 109.479 108.800 0.030 0.000 2.402 571 G HA2 -0.245 3.717 3.960 0.002 0.000 0.216 571 G HA3 -0.245 3.717 3.960 0.002 0.000 0.216 571 G C 1.550 176.501 174.900 0.085 0.000 1.162 571 G CA 0.724 45.860 45.100 0.060 0.000 0.777 571 G HN 0.409 nan 8.290 nan 0.000 0.539 572 A N 0.410 123.246 122.820 0.026 0.000 1.972 572 A HA 0.133 4.454 4.320 0.002 0.000 0.219 572 A C 2.422 180.103 177.584 0.162 0.000 1.169 572 A CA 1.127 53.213 52.037 0.081 0.000 0.635 572 A CB -0.340 18.677 19.000 0.029 0.000 0.810 572 A HN 0.359 nan 8.150 nan 0.000 0.446 573 L N -0.721 120.568 121.223 0.110 0.000 2.017 573 L HA -0.173 4.169 4.340 0.002 0.000 0.208 573 L C 2.563 179.504 176.870 0.118 0.000 1.073 573 L CA 1.239 56.141 54.840 0.103 0.000 0.745 573 L CB -0.563 41.532 42.059 0.060 0.000 0.894 573 L HN 0.246 nan 8.230 nan 0.000 0.432 574 V N -0.948 119.044 119.914 0.130 0.000 2.287 574 V HA -0.353 3.768 4.120 0.002 0.000 0.248 574 V C 2.212 178.419 176.094 0.188 0.000 1.053 574 V CA 2.053 64.417 62.300 0.106 0.000 1.027 574 V CB -0.708 31.168 31.823 0.089 0.000 0.646 574 V HN 0.433 nan 8.190 nan 0.000 0.447 575 Y N 1.228 121.687 120.300 0.265 0.000 2.128 575 Y HA -0.223 4.329 4.550 0.002 0.000 0.284 575 Y C 2.628 178.637 175.900 0.183 0.000 1.154 575 Y CA 2.060 60.340 58.100 0.300 0.000 1.149 575 Y CB -0.138 38.429 38.460 0.180 0.000 0.976 575 Y HN 0.233 nan 8.280 nan 0.000 0.505 576 E N 0.323 120.584 120.200 0.102 0.000 2.150 576 E HA -0.149 4.203 4.350 0.002 0.000 0.193 576 E C 2.284 178.838 176.600 -0.078 0.000 0.985 576 E CA 1.262 57.658 56.400 -0.008 0.000 0.814 576 E CB -0.390 29.383 29.700 0.120 0.000 0.752 576 E HN 0.560 nan 8.360 nan 0.000 0.466 577 L N 0.007 121.208 121.223 -0.036 0.000 2.156 577 L HA -0.079 4.263 4.340 0.002 0.000 0.208 577 L C 2.453 179.264 176.870 -0.099 0.000 1.095 577 L CA 0.513 55.312 54.840 -0.069 0.000 0.770 577 L CB -0.174 41.881 42.059 -0.007 0.000 0.914 577 L HN -0.023 nan 8.230 nan 0.000 0.439 578 V N -1.081 118.773 119.914 -0.101 0.000 3.052 578 V HA -0.122 3.999 4.120 0.002 0.000 0.254 578 V C 1.419 177.438 176.094 -0.123 0.000 1.100 578 V CA 1.597 63.839 62.300 -0.096 0.000 1.112 578 V CB 0.338 32.114 31.823 -0.077 0.000 0.738 578 V HN 0.380 nan 8.190 nan 0.000 0.469 579 D N -1.256 119.012 120.400 -0.220 0.000 2.454 579 D HA 0.142 4.783 4.640 0.002 0.000 0.214 579 D C 1.073 177.293 176.300 -0.133 0.000 1.088 579 D CA 0.369 54.249 54.000 -0.200 0.000 0.855 579 D CB 0.491 41.040 40.800 -0.418 0.000 1.025 579 D HN 0.325 nan 8.370 nan 0.000 0.502 580 S N 0.451 116.069 115.700 -0.137 0.000 2.549 580 S HA 0.043 4.515 4.470 0.002 0.000 0.283 580 S C 1.270 175.842 174.600 -0.048 0.000 1.320 580 S CA -0.295 57.869 58.200 -0.060 0.000 1.058 580 S CB 1.045 64.217 63.200 -0.047 0.000 0.882 580 S HN 0.155 nan 8.310 nan 0.000 0.498 581 K N 3.984 124.372 120.400 -0.019 0.000 2.009 581 K HA -0.054 4.268 4.320 0.002 0.000 0.210 581 K C 0.335 176.918 176.600 -0.028 0.000 1.049 581 K CA 1.187 57.462 56.287 -0.019 0.000 0.929 581 K CB -0.025 32.473 32.500 -0.003 0.000 0.714 581 K HN 0.592 nan 8.250 nan 0.000 0.440 582 I N 2.662 123.220 120.570 -0.020 0.000 2.315 582 I HA 0.145 4.317 4.170 0.002 0.000 0.291 582 I C 0.194 176.280 176.117 -0.052 0.000 1.006 582 I CA -0.697 60.591 61.300 -0.020 0.000 1.265 582 I CB 1.050 39.055 38.000 0.007 0.000 1.387 582 I HN 0.154 nan 8.210 nan 0.000 0.475 583 I N 8.999 129.506 120.570 -0.106 0.000 2.741 583 I HA -0.026 4.145 4.170 0.002 0.000 0.288 583 I C -1.505 174.478 176.117 -0.223 0.000 1.192 583 I CA -0.778 60.369 61.300 -0.254 0.000 1.426 583 I CB 0.292 38.040 38.000 -0.420 0.000 1.367 583 I HN 0.344 nan 8.210 nan 0.000 0.563 584 P HA 0.196 nan 4.420 nan 0.000 0.212 584 P C -0.831 176.565 177.300 0.160 0.000 1.816 584 P CA -0.029 63.075 63.100 0.006 0.000 0.944 584 P CB -0.292 31.430 31.700 0.036 0.000 1.896 585 F N 0.648 120.695 119.950 0.161 0.000 2.440 585 F HA 0.445 4.973 4.527 0.003 0.000 0.328 585 F C 1.019 176.974 175.800 0.258 0.000 1.070 585 F CA -1.612 56.496 58.000 0.179 0.000 1.011 585 F CB 0.913 40.025 39.000 0.187 0.000 1.226 585 F HN 0.022 nan 8.300 nan 0.000 0.491 586 N N 2.397 121.347 118.700 0.417 0.000 2.442 586 N HA 0.317 5.058 4.740 0.002 0.000 0.274 586 N C 0.302 176.025 175.510 0.354 0.000 1.002 586 N CA -0.164 53.089 53.050 0.337 0.000 0.910 586 N CB 1.203 39.762 38.487 0.119 0.000 1.244 586 N HN 0.586 nan 8.380 nan 0.000 0.492 587 I N 2.246 123.184 120.570 0.615 0.000 2.876 587 I HA -0.113 4.059 4.170 0.002 0.000 0.264 587 I C 2.036 178.402 176.117 0.415 0.000 1.204 587 I CA 0.382 61.975 61.300 0.489 0.000 1.485 587 I CB 0.099 38.312 38.000 0.355 0.000 1.103 587 I HN 0.508 nan 8.210 nan 0.000 0.446 588 Q N 0.887 120.841 119.800 0.258 0.000 2.170 588 Q HA -0.210 4.131 4.340 0.002 0.000 0.203 588 Q C 1.445 177.568 176.000 0.205 0.000 0.976 588 Q CA 1.332 57.254 55.803 0.200 0.000 0.858 588 Q CB -0.118 28.660 28.738 0.067 0.000 0.907 588 Q HN 0.483 nan 8.270 nan 0.000 0.433 589 D N -0.235 120.265 120.400 0.166 0.000 2.178 589 D HA -0.151 4.491 4.640 0.002 0.000 0.201 589 D C 1.545 177.919 176.300 0.124 0.000 0.980 589 D CA 0.935 55.021 54.000 0.144 0.000 0.842 589 D CB -0.147 40.717 40.800 0.106 0.000 0.948 589 D HN 0.219 nan 8.370 nan 0.000 0.472 590 Y N 1.510 121.867 120.300 0.095 0.000 2.200 590 Y HA -0.105 4.446 4.550 0.002 0.000 0.290 590 Y C 2.352 178.309 175.900 0.095 0.000 1.137 590 Y CA 0.821 58.974 58.100 0.088 0.000 1.163 590 Y CB -0.669 37.932 38.460 0.235 0.000 0.988 590 Y HN -0.068 nan 8.280 nan 0.000 0.518 591 A N -0.176 122.955 122.820 0.518 0.000 1.883 591 A HA -0.278 4.043 4.320 0.002 0.000 0.217 591 A C 2.165 179.862 177.584 0.187 0.000 1.186 591 A CA 2.114 54.401 52.037 0.417 0.000 0.624 591 A CB -0.789 18.499 19.000 0.479 0.000 0.822 591 A HN 0.462 nan 8.150 nan 0.000 0.444 592 E N 0.158 120.449 120.200 0.152 0.000 2.110 592 E HA -0.042 4.309 4.350 0.002 0.000 0.193 592 E C 1.969 178.544 176.600 -0.042 0.000 0.988 592 E CA 1.572 58.016 56.400 0.073 0.000 0.804 592 E CB -0.463 29.293 29.700 0.094 0.000 0.745 592 E HN 0.472 nan 8.360 nan 0.000 0.458 593 A N 0.705 123.467 122.820 -0.096 0.000 1.883 593 A HA -0.151 4.170 4.320 0.002 0.000 0.217 593 A C 2.305 179.396 177.584 -0.822 0.000 1.186 593 A CA 1.570 53.337 52.037 -0.450 0.000 0.624 593 A CB -0.827 17.983 19.000 -0.317 0.000 0.822 593 A HN 0.360 nan 8.150 nan 0.000 0.444 594 L N -0.878 120.121 121.223 -0.374 0.000 2.083 594 L HA -0.217 4.125 4.340 0.002 0.000 0.209 594 L C 2.557 179.378 176.870 -0.083 0.000 1.083 594 L CA 1.721 56.417 54.840 -0.241 0.000 0.752 594 L CB -0.497 41.460 42.059 -0.170 0.000 0.899 594 L HN 0.386 nan 8.230 nan 0.000 0.433 595 K N -0.135 120.240 120.400 -0.042 0.000 2.057 595 K HA -0.137 4.184 4.320 0.002 0.000 0.207 595 K C 1.937 178.574 176.600 0.061 0.000 1.049 595 K CA 1.272 57.597 56.287 0.063 0.000 0.931 595 K CB -0.166 32.384 32.500 0.083 0.000 0.714 595 K HN 0.292 nan 8.250 nan 0.000 0.440 596 N N 0.219 118.881 118.700 -0.063 0.000 2.106 596 N HA -0.141 4.601 4.740 0.002 0.000 0.188 596 N C 1.782 177.376 175.510 0.139 0.000 1.029 596 N CA 1.333 54.383 53.050 -0.001 0.000 0.848 596 N CB -0.332 38.110 38.487 -0.075 0.000 1.007 596 N HN 0.212 nan 8.380 nan 0.000 0.423 597 Y N 1.195 121.555 120.300 0.099 0.000 2.242 597 Y HA 0.065 4.617 4.550 0.003 0.000 0.291 597 Y C 2.436 178.531 175.900 0.324 0.000 1.137 597 Y CA 0.175 58.346 58.100 0.120 0.000 1.181 597 Y CB -1.142 37.204 38.460 -0.190 0.000 0.989 597 Y HN 0.010 nan 8.280 nan 0.000 0.527 598 A N 0.265 123.344 122.820 0.433 0.000 1.898 598 A HA -0.060 4.261 4.320 0.002 0.000 0.216 598 A C 2.540 180.204 177.584 0.134 0.000 1.181 598 A CA 1.848 53.951 52.037 0.109 0.000 0.620 598 A CB -1.163 17.687 19.000 -0.250 0.000 0.819 598 A HN 0.366 nan 8.150 nan 0.000 0.442 599 A N -0.498 122.488 122.820 0.278 0.000 1.933 599 A HA -0.079 4.243 4.320 0.002 0.000 0.218 599 A C 2.443 180.189 177.584 0.269 0.000 1.175 599 A CA 2.124 54.364 52.037 0.338 0.000 0.628 599 A CB -0.828 18.325 19.000 0.255 0.000 0.814 599 A HN 0.454 nan 8.150 nan 0.000 0.444 600 S N -0.601 115.247 115.700 0.247 0.000 2.355 600 S HA -0.129 4.342 4.470 0.002 0.000 0.222 600 S C 1.856 176.574 174.600 0.198 0.000 1.031 600 S CA 1.410 59.741 58.200 0.218 0.000 0.993 600 S CB -0.381 62.966 63.200 0.245 0.000 0.859 600 S HN 0.522 nan 8.310 nan 0.000 0.453 601 I N 0.666 121.372 120.570 0.226 0.000 2.394 601 I HA -0.097 4.074 4.170 0.002 0.000 0.251 601 I C 1.918 177.998 176.117 -0.061 0.000 1.136 601 I CA 1.033 62.441 61.300 0.179 0.000 1.425 601 I CB -0.449 37.722 38.000 0.285 0.000 1.079 601 I HN 0.311 nan 8.210 nan 0.000 0.425 602 Y N 1.358 121.462 120.300 -0.328 0.000 2.242 602 Y HA -0.256 4.295 4.550 0.002 0.000 0.291 602 Y C 2.403 178.179 175.900 -0.207 0.000 1.137 602 Y CA 2.144 59.899 58.100 -0.574 0.000 1.181 602 Y CB -0.725 37.606 38.460 -0.214 0.000 0.989 602 Y HN 0.365 nan 8.280 nan 0.000 0.527 603 N N 0.363 119.013 118.700 -0.084 0.000 2.166 603 N HA -0.181 4.560 4.740 0.002 0.000 0.186 603 N C 1.790 177.242 175.510 -0.096 0.000 1.019 603 N CA 1.424 54.407 53.050 -0.112 0.000 0.856 603 N CB -0.307 38.197 38.487 0.029 0.000 0.993 603 N HN 0.494 nan 8.380 nan 0.000 0.426 604 L N 0.568 121.786 121.223 -0.009 0.000 2.275 604 L HA -0.049 4.293 4.340 0.002 0.000 0.215 604 L C 2.037 178.945 176.870 0.065 0.000 1.119 604 L CA 0.654 55.526 54.840 0.052 0.000 0.790 604 L CB -0.124 42.015 42.059 0.134 0.000 0.919 604 L HN 0.149 nan 8.230 nan 0.000 0.443 605 S N -0.871 114.837 115.700 0.012 0.000 2.527 605 S HA -0.036 4.436 4.470 0.002 0.000 0.222 605 S C 1.748 176.370 174.600 0.037 0.000 0.985 605 S CA 0.329 58.630 58.200 0.167 0.000 0.921 605 S CB 0.103 63.468 63.200 0.274 0.000 0.772 605 S HN 0.342 nan 8.310 nan 0.000 0.529 606 K N 1.939 122.243 120.400 -0.159 0.000 2.147 606 K HA -0.146 4.175 4.320 0.002 0.000 0.205 606 K C 1.987 178.512 176.600 -0.126 0.000 1.049 606 K CA 1.317 57.492 56.287 -0.186 0.000 0.936 606 K CB -0.121 32.247 32.500 -0.220 0.000 0.722 606 K HN 0.446 nan 8.250 nan 0.000 0.446 607 K N -0.015 120.276 120.400 -0.182 0.000 2.362 607 K HA -0.117 4.205 4.320 0.002 0.000 0.200 607 K C 0.831 177.248 176.600 -0.305 0.000 1.046 607 K CA 1.366 57.492 56.287 -0.269 0.000 0.952 607 K CB -0.011 32.273 32.500 -0.359 0.000 0.753 607 K HN 0.226 nan 8.250 nan 0.000 0.466 608 H N 0.249 119.351 119.070 0.054 0.000 2.505 608 H HA 0.078 4.636 4.556 0.003 0.000 0.286 608 H C 0.353 175.663 175.328 -0.030 0.000 1.072 608 H CA 0.149 56.246 56.048 0.081 0.000 1.141 608 H CB 0.326 30.261 29.762 0.288 0.000 1.550 608 H HN 0.414 nan 8.280 nan 0.000 0.547 609 D N 1.365 121.785 120.400 0.032 0.000 2.133 609 D HA -0.243 4.399 4.640 0.002 0.000 0.192 609 D C 2.259 178.539 176.300 -0.032 0.000 1.001 609 D CA 1.501 55.497 54.000 -0.006 0.000 0.844 609 D CB 0.423 41.212 40.800 -0.019 0.000 0.944 609 D HN 0.140 nan 8.370 nan 0.000 0.447 610 Q N -0.177 119.609 119.800 -0.023 0.000 2.084 610 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 610 Q C 2.042 177.991 176.000 -0.086 0.000 0.978 610 Q CA 1.677 57.458 55.803 -0.037 0.000 0.844 610 Q CB -0.304 28.427 28.738 -0.013 0.000 0.898 610 Q HN 0.322 nan 8.270 nan 0.000 0.426 611 Q N -0.334 119.396 119.800 -0.117 0.000 2.119 611 Q HA -0.033 4.308 4.340 0.002 0.000 0.201 611 Q C 2.042 177.700 176.000 -0.571 0.000 0.972 611 Q CA 1.260 56.887 55.803 -0.294 0.000 0.847 611 Q CB -0.254 28.276 28.738 -0.346 0.000 0.903 611 Q HN 0.404 nan 8.270 nan 0.000 0.433 612 L N -0.413 120.492 121.223 -0.531 0.000 2.042 612 L HA -0.247 4.094 4.340 0.002 0.000 0.210 612 L C 2.180 178.940 176.870 -0.184 0.000 1.076 612 L CA 1.592 56.209 54.840 -0.372 0.000 0.749 612 L CB -0.985 41.009 42.059 -0.109 0.000 0.893 612 L HN 0.260 nan 8.230 nan 0.000 0.432 613 T N -0.893 113.585 114.554 -0.126 0.000 2.737 613 T HA -0.162 4.190 4.350 0.002 0.000 0.265 613 T C 1.491 176.124 174.700 -0.112 0.000 1.038 613 T CA 1.548 63.599 62.100 -0.082 0.000 1.144 613 T CB -0.223 68.611 68.868 -0.057 0.000 0.866 613 T HN 0.311 nan 8.240 nan 0.000 0.434 614 D N 0.475 120.782 120.400 -0.156 0.000 2.144 614 D HA -0.059 4.582 4.640 0.002 0.000 0.200 614 D C 1.659 177.750 176.300 -0.349 0.000 0.978 614 D CA 0.997 54.856 54.000 -0.235 0.000 0.833 614 D CB -0.233 40.407 40.800 -0.266 0.000 0.961 614 D HN 0.528 nan 8.370 nan 0.000 0.470 615 H N -0.679 118.262 119.070 -0.216 0.000 2.529 615 H HA 0.272 4.829 4.556 0.002 0.000 0.277 615 H C 0.952 176.221 175.328 -0.099 0.000 1.004 615 H CA 0.513 56.470 56.048 -0.153 0.000 1.167 615 H CB 0.557 30.194 29.762 -0.208 0.000 1.445 615 H HN 0.083 nan 8.280 nan 0.000 0.554 616 G N 1.778 110.559 108.800 -0.031 0.000 2.338 616 G HA2 -0.265 3.697 3.960 0.002 0.000 0.296 616 G HA3 -0.265 3.697 3.960 0.002 0.000 0.296 616 G C 0.005 174.901 174.900 -0.005 0.000 1.040 616 G CA 0.353 45.443 45.100 -0.017 0.000 1.004 616 G HN 0.211 nan 8.290 nan 0.000 0.509 617 V N 0.138 120.036 119.914 -0.027 0.000 2.394 617 V HA 0.779 4.901 4.120 0.002 0.000 0.282 617 V C 0.527 176.616 176.094 -0.009 0.000 1.031 617 V CA 0.190 62.472 62.300 -0.030 0.000 0.881 617 V CB 1.762 33.564 31.823 -0.036 0.000 0.982 617 V HN 0.692 nan 8.190 nan 0.000 0.451 618 S N 3.107 118.782 115.700 -0.041 0.000 2.541 618 S HA 0.622 5.094 4.470 0.002 0.000 0.280 618 S C -0.216 174.362 174.600 -0.036 0.000 1.112 618 S CA -0.491 57.742 58.200 0.056 0.000 0.925 618 S CB 1.169 64.408 63.200 0.065 0.000 1.067 618 S HN 0.463 nan 8.310 nan 0.000 0.479 619 F N 1.754 121.816 119.950 0.186 0.000 2.732 619 F HA 0.200 4.728 4.527 0.002 0.000 0.303 619 F C 1.540 177.455 175.800 0.191 0.000 1.110 619 F CA -0.192 57.912 58.000 0.173 0.000 1.355 619 F CB 0.230 39.413 39.000 0.304 0.000 1.081 619 F HN 0.527 nan 8.300 nan 0.000 0.565 620 D N 0.044 120.611 120.400 0.278 0.000 2.123 620 D HA -0.193 4.449 4.640 0.002 0.000 0.196 620 D C 2.419 178.827 176.300 0.180 0.000 0.992 620 D CA 1.948 56.084 54.000 0.227 0.000 0.833 620 D CB -0.405 40.469 40.800 0.123 0.000 0.954 620 D HN 0.263 nan 8.370 nan 0.000 0.455 621 S N -0.013 115.747 115.700 0.100 0.000 2.402 621 S HA -0.107 4.364 4.470 0.002 0.000 0.229 621 S C 1.954 176.583 174.600 0.049 0.000 1.021 621 S CA 0.363 58.603 58.200 0.067 0.000 0.974 621 S CB -0.416 62.804 63.200 0.033 0.000 0.800 621 S HN 0.184 nan 8.310 nan 0.000 0.484 622 L N 0.615 121.838 121.223 0.001 0.000 2.027 622 L HA 0.221 4.562 4.340 0.002 0.000 0.206 622 L C 2.025 178.819 176.870 -0.126 0.000 1.074 622 L CA 1.597 56.362 54.840 -0.124 0.000 0.745 622 L CB -0.991 40.916 42.059 -0.253 0.000 0.898 622 L HN 0.239 nan 8.230 nan 0.000 0.433 623 F N -0.833 119.144 119.950 0.045 0.000 2.171 623 F HA -0.163 4.365 4.527 0.002 0.000 0.300 623 F C 2.941 178.767 175.800 0.043 0.000 1.090 623 F CA 1.559 59.576 58.000 0.029 0.000 1.293 623 F CB -1.050 37.938 39.000 -0.020 0.000 1.013 623 F HN 0.187 nan 8.300 nan 0.000 0.486 624 S N -0.102 115.721 115.700 0.205 0.000 2.368 624 S HA -0.171 4.301 4.470 0.002 0.000 0.225 624 S C 2.350 177.024 174.600 0.123 0.000 1.030 624 S CA 1.143 59.428 58.200 0.142 0.000 0.999 624 S CB -0.547 62.718 63.200 0.109 0.000 0.844 624 S HN 0.290 nan 8.310 nan 0.000 0.459 625 A N 0.810 123.691 122.820 0.102 0.000 1.902 625 A HA -0.016 4.306 4.320 0.002 0.000 0.217 625 A C 2.348 180.023 177.584 0.151 0.000 1.181 625 A CA 1.830 53.931 52.037 0.106 0.000 0.623 625 A CB -1.081 17.963 19.000 0.073 0.000 0.818 625 A HN 0.459 nan 8.150 nan 0.000 0.443 626 V N 0.302 120.294 119.914 0.129 0.000 2.343 626 V HA -0.273 3.848 4.120 0.002 0.000 0.247 626 V C 2.554 178.776 176.094 0.214 0.000 1.051 626 V CA 2.404 64.800 62.300 0.160 0.000 1.036 626 V CB -0.641 31.247 31.823 0.107 0.000 0.654 626 V HN 0.729 nan 8.190 nan 0.000 0.451 627 K N 0.290 120.802 120.400 0.186 0.000 2.026 627 K HA -0.222 4.099 4.320 0.002 0.000 0.208 627 K C 1.997 178.689 176.600 0.154 0.000 1.048 627 K CA 1.917 58.301 56.287 0.162 0.000 0.929 627 K CB -0.192 32.389 32.500 0.134 0.000 0.713 627 K HN 0.431 nan 8.250 nan 0.000 0.439 628 N N 0.391 119.179 118.700 0.146 0.000 2.166 628 N HA -0.174 4.567 4.740 0.002 0.000 0.186 628 N C 1.549 177.139 175.510 0.134 0.000 1.019 628 N CA 1.126 54.247 53.050 0.117 0.000 0.856 628 N CB -0.440 38.106 38.487 0.098 0.000 0.993 628 N HN 0.222 nan 8.380 nan 0.000 0.426 629 F N 1.206 121.186 119.950 0.051 0.000 2.134 629 F HA -0.142 4.386 4.527 0.003 0.000 0.299 629 F C 2.642 178.486 175.800 0.073 0.000 1.097 629 F CA 1.157 59.186 58.000 0.049 0.000 1.264 629 F CB -0.271 38.765 39.000 0.060 0.000 1.001 629 F HN -0.038 nan 8.300 nan 0.000 0.479 630 S N -0.153 115.738 115.700 0.320 0.000 2.368 630 S HA -0.284 4.187 4.470 0.002 0.000 0.225 630 S C 2.155 176.816 174.600 0.101 0.000 1.030 630 S CA 1.692 60.028 58.200 0.226 0.000 0.999 630 S CB -0.636 62.690 63.200 0.210 0.000 0.844 630 S HN 0.666 nan 8.310 nan 0.000 0.459 631 E N 0.289 120.535 120.200 0.077 0.000 2.077 631 E HA -0.123 4.228 4.350 0.002 0.000 0.193 631 E C 2.088 178.693 176.600 0.008 0.000 0.989 631 E CA 1.090 57.518 56.400 0.046 0.000 0.800 631 E CB -0.413 29.314 29.700 0.046 0.000 0.746 631 E HN 0.602 nan 8.360 nan 0.000 0.452 632 A N 1.070 123.854 122.820 -0.059 0.000 1.930 632 A HA -0.040 4.282 4.320 0.002 0.000 0.217 632 A C 2.358 179.881 177.584 -0.101 0.000 1.175 632 A CA 1.639 53.611 52.037 -0.109 0.000 0.627 632 A CB -0.624 18.242 19.000 -0.224 0.000 0.815 632 A HN 0.418 nan 8.150 nan 0.000 0.443 633 A N -0.804 121.905 122.820 -0.184 0.000 1.930 633 A HA -0.056 4.265 4.320 0.002 0.000 0.217 633 A C 2.461 180.173 177.584 0.213 0.000 1.175 633 A CA 2.028 54.052 52.037 -0.022 0.000 0.627 633 A CB -0.889 18.091 19.000 -0.032 0.000 0.815 633 A HN 0.563 nan 8.150 nan 0.000 0.443 634 S N -0.075 115.709 115.700 0.140 0.000 2.348 634 S HA -0.202 4.269 4.470 0.002 0.000 0.221 634 S C 1.713 176.395 174.600 0.137 0.000 1.033 634 S CA 1.797 60.086 58.200 0.149 0.000 1.010 634 S CB -0.535 62.724 63.200 0.097 0.000 0.891 634 S HN 0.548 nan 8.310 nan 0.000 0.442 635 D N 0.299 120.754 120.400 0.091 0.000 2.149 635 D HA -0.087 4.554 4.640 0.002 0.000 0.198 635 D C 1.562 177.895 176.300 0.054 0.000 0.990 635 D CA 0.996 55.032 54.000 0.060 0.000 0.839 635 D CB -0.551 40.274 40.800 0.042 0.000 0.948 635 D HN 0.511 nan 8.370 nan 0.000 0.460 636 F N 1.222 121.146 119.950 -0.044 0.000 2.102 636 F HA -0.217 4.312 4.527 0.003 0.000 0.298 636 F C 2.422 178.141 175.800 -0.134 0.000 1.105 636 F CA 1.604 59.540 58.000 -0.107 0.000 1.239 636 F CB -0.183 38.718 39.000 -0.165 0.000 0.991 636 F HN 0.081 nan 8.300 nan 0.000 0.474 637 H N 0.308 119.399 119.070 0.035 0.000 2.423 637 H HA -0.065 4.493 4.556 0.002 0.000 0.297 637 H C 2.117 177.386 175.328 -0.097 0.000 1.075 637 H CA 1.447 57.471 56.048 -0.040 0.000 1.342 637 H CB -0.096 29.729 29.762 0.106 0.000 1.395 637 H HN 0.354 nan 8.280 nan 0.000 0.530 638 K N 0.558 120.975 120.400 0.028 0.000 2.097 638 K HA -0.091 4.230 4.320 0.002 0.000 0.206 638 K C 2.334 178.882 176.600 -0.086 0.000 1.049 638 K CA 0.898 57.180 56.287 -0.009 0.000 0.933 638 K CB 0.097 32.601 32.500 0.006 0.000 0.717 638 K HN 0.197 nan 8.250 nan 0.000 0.442 639 R N 0.349 120.744 120.500 -0.175 0.000 2.119 639 R HA -0.042 4.300 4.340 0.002 0.000 0.222 639 R C 2.288 178.422 176.300 -0.276 0.000 1.088 639 R CA 0.579 56.553 56.100 -0.210 0.000 0.984 639 R CB -0.292 29.868 30.300 -0.233 0.000 0.884 639 R HN 0.094 nan 8.270 nan 0.000 0.447 640 L N 1.962 122.923 121.223 -0.436 0.000 2.083 640 L HA -0.123 4.219 4.340 0.002 0.000 0.209 640 L C 2.091 178.857 176.870 -0.174 0.000 1.083 640 L CA 1.527 56.123 54.840 -0.406 0.000 0.752 640 L CB -0.350 41.371 42.059 -0.564 0.000 0.899 640 L HN 0.203 nan 8.230 nan 0.000 0.433 641 I N -3.391 117.117 120.570 -0.103 0.000 2.756 641 I HA -0.146 4.025 4.170 0.002 0.000 0.262 641 I C 1.529 177.619 176.117 -0.045 0.000 1.225 641 I CA 0.936 62.212 61.300 -0.039 0.000 1.472 641 I CB -0.506 37.492 38.000 -0.002 0.000 1.094 641 I HN 0.270 nan 8.210 nan 0.000 0.454 642 Q N 1.261 121.020 119.800 -0.068 0.000 2.392 642 Q HA 0.285 4.627 4.340 0.002 0.000 0.203 642 Q C 0.907 176.873 176.000 -0.056 0.000 0.917 642 Q CA 0.069 55.840 55.803 -0.054 0.000 0.939 642 Q CB 0.251 28.956 28.738 -0.055 0.000 1.063 642 Q HN 0.466 nan 8.270 nan 0.000 0.516 643 V N 2.777 122.648 119.914 -0.073 0.000 2.788 643 V HA -0.076 4.046 4.120 0.002 0.000 0.307 643 V C 0.007 176.078 176.094 -0.038 0.000 1.069 643 V CA -0.002 62.261 62.300 -0.063 0.000 1.173 643 V CB 0.880 32.658 31.823 -0.075 0.000 0.925 643 V HN 0.142 nan 8.190 nan 0.000 0.492 644 D N 5.073 125.455 120.400 -0.030 0.000 2.359 644 D HA 0.105 4.747 4.640 0.002 0.000 0.250 644 D C 0.998 177.288 176.300 -0.016 0.000 1.264 644 D CA 0.184 54.173 54.000 -0.020 0.000 0.911 644 D CB 0.655 41.445 40.800 -0.017 0.000 1.056 644 D HN 0.553 nan 8.370 nan 0.000 0.499 645 L N 3.213 124.428 121.223 -0.013 0.000 2.450 645 L HA -0.088 4.253 4.340 0.002 0.000 0.224 645 L C 1.351 178.217 176.870 -0.006 0.000 1.149 645 L CA 0.488 55.322 54.840 -0.009 0.000 0.816 645 L CB -0.164 41.893 42.059 -0.003 0.000 0.932 645 L HN 0.328 nan 8.230 nan 0.000 0.449 646 N N -0.403 118.293 118.700 -0.006 0.000 2.270 646 N HA -0.007 4.735 4.740 0.002 0.000 0.198 646 N C 0.163 175.669 175.510 -0.006 0.000 1.117 646 N CA 0.209 53.256 53.050 -0.004 0.000 0.845 646 N CB 0.012 38.498 38.487 -0.002 0.000 0.980 646 N HN 0.166 nan 8.380 nan 0.000 0.486 647 N N 1.501 120.196 118.700 -0.009 0.000 2.558 647 N HA 0.241 4.982 4.740 0.002 0.000 0.242 647 N C -2.031 173.473 175.510 -0.010 0.000 0.979 647 N CA -1.879 51.165 53.050 -0.009 0.000 0.931 647 N CB 1.862 40.343 38.487 -0.011 0.000 1.122 647 N HN -0.138 nan 8.380 nan 0.000 0.508 648 P HA -0.067 nan 4.420 nan 0.000 0.217 648 P C 1.501 178.795 177.300 -0.011 0.000 1.150 648 P CA 0.508 63.602 63.100 -0.011 0.000 0.832 648 P CB 0.520 32.213 31.700 -0.010 0.000 0.787 649 I N -0.271 120.294 120.570 -0.009 0.000 2.353 649 I HA -0.126 4.045 4.170 0.002 0.000 0.248 649 I C 2.083 178.196 176.117 -0.008 0.000 1.119 649 I CA 1.043 62.338 61.300 -0.008 0.000 1.417 649 I CB -0.959 37.037 38.000 -0.007 0.000 1.078 649 I HN -0.172 nan 8.210 nan 0.000 0.421 650 A N -0.378 122.436 122.820 -0.010 0.000 1.908 650 A HA -0.165 4.156 4.320 0.002 0.000 0.218 650 A C 2.382 179.958 177.584 -0.014 0.000 1.181 650 A CA 2.169 54.197 52.037 -0.014 0.000 0.627 650 A CB -1.228 17.760 19.000 -0.019 0.000 0.818 650 A HN 0.299 nan 8.150 nan 0.000 0.445 651 V N -0.084 119.822 119.914 -0.014 0.000 2.358 651 V HA -0.226 3.895 4.120 0.002 0.000 0.246 651 V C 2.685 178.776 176.094 -0.005 0.000 1.047 651 V CA 2.376 64.668 62.300 -0.013 0.000 1.035 651 V CB -0.762 31.053 31.823 -0.014 0.000 0.658 651 V HN 0.659 nan 8.190 nan 0.000 0.452 652 R N 0.110 120.606 120.500 -0.007 0.000 2.096 652 R HA -0.082 4.260 4.340 0.002 0.000 0.235 652 R C 2.149 178.453 176.300 0.007 0.000 1.127 652 R CA 1.826 57.922 56.100 -0.006 0.000 0.968 652 R CB -0.489 29.804 30.300 -0.011 0.000 0.861 652 R HN 0.463 nan 8.270 nan 0.000 0.440 653 M N -0.705 118.900 119.600 0.010 0.000 2.117 653 M HA -0.179 4.302 4.480 0.002 0.000 0.262 653 M C 1.981 178.314 176.300 0.055 0.000 1.065 653 M CA 1.455 56.769 55.300 0.023 0.000 1.114 653 M CB -0.283 32.326 32.600 0.016 0.000 1.361 653 M HN 0.153 nan 8.290 nan 0.000 0.408 654 M N 0.390 120.024 119.600 0.057 0.000 2.065 654 M HA -0.189 4.293 4.480 0.002 0.000 0.259 654 M C 1.807 178.198 176.300 0.152 0.000 1.069 654 M CA 1.737 57.107 55.300 0.117 0.000 1.110 654 M CB -1.669 30.948 32.600 0.028 0.000 1.328 654 M HN 0.267 nan 8.290 nan 0.000 0.405 655 N N 0.792 119.535 118.700 0.072 0.000 2.166 655 N HA -0.148 4.594 4.740 0.002 0.000 0.186 655 N C 1.244 176.781 175.510 0.045 0.000 1.019 655 N CA 1.207 54.285 53.050 0.045 0.000 0.856 655 N CB -0.397 38.089 38.487 -0.002 0.000 0.993 655 N HN 0.313 nan 8.380 nan 0.000 0.426 656 D N 0.846 121.269 120.400 0.037 0.000 2.144 656 D HA -0.091 4.551 4.640 0.002 0.000 0.200 656 D C 1.918 178.233 176.300 0.025 0.000 0.978 656 D CA 0.766 54.780 54.000 0.024 0.000 0.833 656 D CB -0.127 40.679 40.800 0.011 0.000 0.961 656 D HN 0.393 nan 8.370 nan 0.000 0.470 657 Q N -0.191 119.631 119.800 0.037 0.000 2.119 657 Q HA -0.050 4.292 4.340 0.002 0.000 0.201 657 Q C 2.394 178.340 176.000 -0.089 0.000 0.972 657 Q CA 0.645 56.419 55.803 -0.048 0.000 0.847 657 Q CB -0.022 28.699 28.738 -0.029 0.000 0.903 657 Q HN 0.301 nan 8.270 nan 0.000 0.433 658 L N 0.072 121.315 121.223 0.034 0.000 2.093 658 L HA -0.175 4.167 4.340 0.002 0.000 0.208 658 L C 2.532 179.579 176.870 0.296 0.000 1.085 658 L CA 0.993 55.929 54.840 0.160 0.000 0.755 658 L CB -0.288 41.897 42.059 0.210 0.000 0.904 658 L HN 0.341 nan 8.230 nan 0.000 0.435 659 M N -0.561 119.154 119.600 0.191 0.000 2.175 659 M HA -0.167 4.314 4.480 0.002 0.000 0.264 659 M C 1.812 178.213 176.300 0.169 0.000 1.063 659 M CA 1.707 57.147 55.300 0.234 0.000 1.119 659 M CB 0.131 32.800 32.600 0.114 0.000 1.377 659 M HN 0.200 nan 8.290 nan 0.000 0.415 660 L N 0.122 121.385 121.223 0.066 0.000 2.591 660 L HA -0.027 4.315 4.340 0.002 0.000 0.228 660 L C 2.103 178.934 176.870 -0.065 0.000 1.133 660 L CA -0.386 54.456 54.840 0.003 0.000 0.880 660 L CB -0.320 41.721 42.059 -0.030 0.000 1.033 660 L HN 0.409 nan 8.230 nan 0.000 0.450 661 L N 0.601 121.790 121.223 -0.056 0.000 2.017 661 L HA -0.207 4.134 4.340 0.002 0.000 0.208 661 L C 2.299 179.049 176.870 -0.201 0.000 1.073 661 L CA 2.024 56.765 54.840 -0.165 0.000 0.745 661 L CB -0.307 41.695 42.059 -0.095 0.000 0.894 661 L HN 0.306 nan 8.230 nan 0.000 0.432 662 E N -0.098 120.121 120.200 0.031 0.000 2.153 662 E HA -0.201 4.151 4.350 0.002 0.000 0.194 662 E C 2.162 178.770 176.600 0.013 0.000 0.988 662 E CA 0.949 57.462 56.400 0.188 0.000 0.811 662 E CB 0.050 29.927 29.700 0.295 0.000 0.746 662 E HN 0.268 nan 8.360 nan 0.000 0.466 663 R N -0.118 120.356 120.500 -0.044 0.000 2.152 663 R HA 0.000 4.342 4.340 0.002 0.000 0.232 663 R C 2.097 178.281 176.300 -0.193 0.000 1.117 663 R CA 1.004 57.056 56.100 -0.081 0.000 0.981 663 R CB -0.834 29.439 30.300 -0.045 0.000 0.870 663 R HN 0.251 nan 8.270 nan 0.000 0.451 664 A N 0.408 123.021 122.820 -0.346 0.000 2.070 664 A HA -0.097 4.224 4.320 0.002 0.000 0.220 664 A C 1.469 178.777 177.584 -0.460 0.000 1.159 664 A CA 0.905 52.679 52.037 -0.438 0.000 0.656 664 A CB -0.535 18.113 19.000 -0.587 0.000 0.800 664 A HN 0.174 nan 8.150 nan 0.000 0.453 665 F N -0.102 119.658 119.950 -0.316 0.000 2.802 665 F HA 0.195 4.723 4.527 0.002 0.000 0.300 665 F C 0.511 176.030 175.800 -0.469 0.000 1.168 665 F CA -0.386 57.331 58.000 -0.471 0.000 1.433 665 F CB -0.081 38.445 39.000 -0.789 0.000 1.115 665 F HN 0.019 nan 8.300 nan 0.000 0.582 666 I N 1.120 121.579 120.570 -0.184 0.000 2.325 666 I HA 0.105 4.277 4.170 0.002 0.000 0.291 666 I C -0.166 175.928 176.117 -0.038 0.000 1.019 666 I CA -0.465 60.765 61.300 -0.116 0.000 1.302 666 I CB 0.610 38.558 38.000 -0.087 0.000 1.401 666 I HN -0.101 nan 8.210 nan 0.000 0.485 667 D N 9.656 130.057 120.400 0.002 0.000 2.329 667 D HA 0.298 4.940 4.640 0.002 0.000 0.232 667 D C -1.653 174.655 176.300 0.012 0.000 1.088 667 D CA -2.034 51.989 54.000 0.038 0.000 0.835 667 D CB 2.327 43.172 40.800 0.075 0.000 1.078 667 D HN 0.225 nan 8.370 nan 0.000 0.495 668 P HA -0.053 nan 4.420 nan 0.000 0.230 668 P C 1.466 178.741 177.300 -0.041 0.000 1.158 668 P CA 0.441 63.529 63.100 -0.020 0.000 0.769 668 P CB 0.465 32.157 31.700 -0.014 0.000 0.807 669 L N -1.516 119.692 121.223 -0.025 0.000 2.478 669 L HA 0.137 4.478 4.340 0.002 0.000 0.223 669 L C 1.418 178.255 176.870 -0.055 0.000 1.140 669 L CA 0.549 55.365 54.840 -0.040 0.000 0.842 669 L CB -1.226 40.822 42.059 -0.019 0.000 0.953 669 L HN 0.106 nan 8.230 nan 0.000 0.452 670 G N 0.476 109.252 108.800 -0.040 0.000 2.804 670 G HA2 -0.264 3.697 3.960 0.002 0.000 0.230 670 G HA3 -0.264 3.697 3.960 0.002 0.000 0.230 670 G C -0.549 174.357 174.900 0.009 0.000 1.386 670 G CA -0.616 44.460 45.100 -0.040 0.000 0.875 670 G HN 0.060 nan 8.290 nan 0.000 0.557 671 L N 0.954 122.187 121.223 0.017 0.000 2.416 671 L HA 0.469 4.811 4.340 0.002 0.000 0.262 671 L C -1.750 175.119 176.870 -0.002 0.000 1.093 671 L CA -1.981 52.875 54.840 0.028 0.000 0.801 671 L CB 1.366 43.453 42.059 0.048 0.000 1.191 671 L HN 0.336 nan 8.230 nan 0.000 0.459 672 P HA 0.015 nan 4.420 nan 0.000 0.261 672 P C 0.597 177.879 177.300 -0.031 0.000 1.183 672 P CA 0.910 64.010 63.100 -0.000 0.000 0.761 672 P CB 0.517 32.216 31.700 -0.002 0.000 0.785 673 G N 2.799 111.572 108.800 -0.044 0.000 2.189 673 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 673 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 673 G C 0.030 174.870 174.900 -0.100 0.000 0.975 673 G CA 0.104 45.166 45.100 -0.063 0.000 0.644 673 G HN 0.579 nan 8.290 nan 0.000 0.537 674 K N -0.026 120.301 120.400 -0.121 0.000 2.701 674 K HA 0.482 4.804 4.320 0.002 0.000 0.212 674 K C 1.219 177.663 176.600 -0.260 0.000 1.035 674 K CA -0.684 55.493 56.287 -0.184 0.000 1.048 674 K CB 0.879 33.307 32.500 -0.120 0.000 1.234 674 K HN 0.112 nan 8.250 nan 0.000 0.540 675 L N 0.841 121.788 121.223 -0.460 0.000 2.265 675 L HA -0.092 4.249 4.340 0.002 0.000 0.215 675 L C 0.805 177.171 176.870 -0.839 0.000 1.117 675 L CA 1.544 55.942 54.840 -0.735 0.000 0.782 675 L CB -0.205 41.156 42.059 -1.164 0.000 0.914 675 L HN 0.501 nan 8.230 nan 0.000 0.441 676 F N -2.659 117.185 119.950 -0.177 0.000 2.661 676 F HA 0.201 4.729 4.527 0.002 0.000 0.306 676 F C -0.104 175.669 175.800 -0.045 0.000 1.094 676 F CA -0.704 57.193 58.000 -0.171 0.000 1.254 676 F CB 0.177 39.023 39.000 -0.258 0.000 1.040 676 F HN -0.155 nan 8.300 nan 0.000 0.562 677 Y N 0.886 121.194 120.300 0.014 0.000 2.356 677 Y HA 0.478 5.029 4.550 0.003 0.000 0.334 677 Y C 1.003 176.903 175.900 0.000 0.000 0.958 677 Y CA -1.609 56.501 58.100 0.016 0.000 1.196 677 Y CB 0.827 39.290 38.460 0.006 0.000 1.137 677 Y HN 0.027 nan 8.280 nan 0.000 0.485 678 R N -0.024 120.582 120.500 0.177 0.000 2.446 678 R HA 0.078 4.419 4.340 0.002 0.000 0.254 678 R C 0.019 176.367 176.300 0.079 0.000 0.918 678 R CA -0.219 55.932 56.100 0.085 0.000 1.069 678 R CB 0.637 30.959 30.300 0.037 0.000 1.194 678 R HN 0.441 nan 8.270 nan 0.000 0.534 679 H N 1.481 120.553 119.070 0.004 0.000 2.646 679 H HA 0.101 4.658 4.556 0.002 0.000 0.325 679 H C 1.029 176.348 175.328 -0.016 0.000 1.075 679 H CA 0.076 56.104 56.048 -0.033 0.000 1.421 679 H CB 1.057 30.742 29.762 -0.128 0.000 1.461 679 H HN -0.049 nan 8.280 nan 0.000 0.525 680 I N 5.457 126.077 120.570 0.083 0.000 2.876 680 I HA -0.182 3.989 4.170 0.002 0.000 0.264 680 I C 1.885 178.017 176.117 0.026 0.000 1.204 680 I CA 0.432 61.793 61.300 0.102 0.000 1.485 680 I CB -0.266 37.807 38.000 0.122 0.000 1.103 680 I HN 0.559 nan 8.210 nan 0.000 0.446 681 I N -0.493 120.042 120.570 -0.058 0.000 2.585 681 I HA 0.032 4.203 4.170 0.002 0.000 0.254 681 I C 0.711 176.252 176.117 -0.960 0.000 1.129 681 I CA 0.889 61.756 61.300 -0.722 0.000 1.455 681 I CB -0.614 36.737 38.000 -1.082 0.000 1.111 681 I HN -0.099 nan 8.210 nan 0.000 0.433 682 F N 0.133 119.952 119.950 -0.218 0.000 2.577 682 F HA 0.720 5.248 4.527 0.002 0.000 0.318 682 F C 0.047 175.731 175.800 -0.192 0.000 1.065 682 F CA -0.851 56.974 58.000 -0.290 0.000 0.929 682 F CB 2.039 40.865 39.000 -0.290 0.000 1.237 682 F HN -0.152 nan 8.300 nan 0.000 0.468 683 A N 1.918 124.730 122.820 -0.014 0.000 2.609 683 A HA 0.818 5.139 4.320 0.002 0.000 0.291 683 A C -3.133 174.310 177.584 -0.234 0.000 1.096 683 A CA -1.965 49.968 52.037 -0.174 0.000 0.684 683 A CB 1.575 20.476 19.000 -0.166 0.000 1.282 683 A HN 0.366 nan 8.150 nan 0.000 0.412 684 P HA 0.142 nan 4.420 nan 0.000 0.266 684 P C 0.140 177.325 177.300 -0.191 0.000 1.195 684 P CA 0.307 63.232 63.100 -0.292 0.000 0.768 684 P CB 0.697 32.161 31.700 -0.393 0.000 0.838 685 S N 1.956 117.574 115.700 -0.137 0.000 2.560 685 S HA 0.025 4.496 4.470 0.002 0.000 0.284 685 S C 1.404 175.936 174.600 -0.113 0.000 1.327 685 S CA 0.182 58.306 58.200 -0.126 0.000 1.055 685 S CB -0.119 63.023 63.200 -0.097 0.000 0.868 685 S HN 0.482 nan 8.310 nan 0.000 0.506 686 S N 3.356 118.950 115.700 -0.176 0.000 2.515 686 S HA -0.012 4.459 4.470 0.002 0.000 0.231 686 S C 1.088 175.412 174.600 -0.459 0.000 0.987 686 S CA 0.423 58.450 58.200 -0.289 0.000 0.936 686 S CB -0.414 62.581 63.200 -0.341 0.000 0.766 686 S HN 0.882 nan 8.310 nan 0.000 0.528 687 H N 0.961 119.959 119.070 -0.120 0.000 2.648 687 H HA 0.351 4.908 4.556 0.002 0.000 0.265 687 H C 0.066 175.354 175.328 -0.067 0.000 0.961 687 H CA 0.201 56.179 56.048 -0.116 0.000 1.185 687 H CB 0.260 29.919 29.762 -0.173 0.000 1.449 687 H HN 0.469 nan 8.280 nan 0.000 0.523 688 N N 0.849 119.557 118.700 0.014 0.000 3.261 688 N HA -0.046 4.695 4.740 0.002 0.000 0.227 688 N C 0.726 176.208 175.510 -0.046 0.000 1.338 688 N CA -0.207 52.847 53.050 0.005 0.000 0.833 688 N CB 0.830 39.335 38.487 0.030 0.000 1.606 688 N HN 0.120 nan 8.380 nan 0.000 0.649 689 K N 1.340 121.668 120.400 -0.120 0.000 2.281 689 K HA -0.137 4.184 4.320 0.002 0.000 0.203 689 K C 0.325 176.874 176.600 -0.085 0.000 1.046 689 K CA 1.058 57.240 56.287 -0.175 0.000 0.938 689 K CB -0.210 32.104 32.500 -0.310 0.000 0.737 689 K HN 0.355 nan 8.250 nan 0.000 0.458 690 Y N 1.584 121.850 120.300 -0.056 0.000 2.403 690 Y HA 0.077 4.629 4.550 0.003 0.000 0.291 690 Y C 1.391 177.269 175.900 -0.036 0.000 1.143 690 Y CA -0.034 58.045 58.100 -0.035 0.000 1.257 690 Y CB -0.555 37.911 38.460 0.010 0.000 0.984 690 Y HN 0.175 nan 8.280 nan 0.000 0.550 691 A N -0.051 122.831 122.820 0.102 0.000 2.306 691 A HA 0.657 4.979 4.320 0.002 0.000 0.314 691 A C 0.748 178.304 177.584 -0.046 0.000 1.164 691 A CA -0.063 51.981 52.037 0.013 0.000 0.822 691 A CB 0.212 19.204 19.000 -0.013 0.000 1.130 691 A HN 0.265 nan 8.150 nan 0.000 0.496 692 G N 0.373 109.129 108.800 -0.074 0.000 2.395 692 G HA2 0.501 4.462 3.960 0.002 0.000 0.283 692 G HA3 0.501 4.462 3.960 0.002 0.000 0.283 692 G C -0.531 174.296 174.900 -0.122 0.000 1.178 692 G CA -0.112 44.928 45.100 -0.101 0.000 0.837 692 G HN 0.712 nan 8.290 nan 0.000 0.518 693 E N 0.278 120.396 120.200 -0.137 0.000 2.222 693 E HA 0.508 4.859 4.350 0.002 0.000 0.267 693 E C 0.104 176.578 176.600 -0.211 0.000 0.884 693 E CA -0.630 55.632 56.400 -0.229 0.000 0.764 693 E CB 1.454 30.960 29.700 -0.324 0.000 1.169 693 E HN 0.503 nan 8.360 nan 0.000 0.413 694 S N 2.687 118.196 115.700 -0.318 0.000 2.610 694 S HA 0.439 4.910 4.470 0.002 0.000 0.273 694 S C -0.227 174.207 174.600 -0.277 0.000 1.274 694 S CA -0.611 57.243 58.200 -0.578 0.000 1.023 694 S CB 0.116 62.673 63.200 -1.072 0.000 0.962 694 S HN 0.532 nan 8.310 nan 0.000 0.523 695 F N 0.278 120.082 119.950 -0.244 0.000 2.783 695 F HA -0.098 4.430 4.527 0.002 0.000 0.222 695 F C -1.163 174.646 175.800 0.015 0.000 1.028 695 F CA 0.255 58.213 58.000 -0.070 0.000 0.862 695 F CB -1.947 37.071 39.000 0.030 0.000 0.744 695 F HN 0.552 nan 8.300 nan 0.000 0.850 696 P HA -0.167 nan 4.420 nan 0.000 0.218 696 P C 1.842 179.199 177.300 0.095 0.000 1.148 696 P CA 2.034 65.185 63.100 0.085 0.000 0.822 696 P CB 0.047 31.750 31.700 0.004 0.000 0.784 697 G N 0.400 109.230 108.800 0.051 0.000 2.402 697 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 697 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 697 G C 1.678 176.523 174.900 -0.091 0.000 1.162 697 G CA 0.495 45.485 45.100 -0.183 0.000 0.777 697 G HN 0.251 nan 8.290 nan 0.000 0.539 698 I N -0.986 119.674 120.570 0.149 0.000 2.286 698 I HA -0.090 4.082 4.170 0.002 0.000 0.245 698 I C 2.435 178.672 176.117 0.200 0.000 1.104 698 I CA 0.927 62.344 61.300 0.195 0.000 1.397 698 I CB -0.345 37.794 38.000 0.231 0.000 1.072 698 I HN 0.198 nan 8.210 nan 0.000 0.417 699 Y N 2.164 122.551 120.300 0.146 0.000 2.145 699 Y HA -0.317 4.234 4.550 0.002 0.000 0.286 699 Y C 2.170 178.160 175.900 0.150 0.000 1.145 699 Y CA 1.935 60.132 58.100 0.162 0.000 1.148 699 Y CB -0.166 38.374 38.460 0.133 0.000 0.981 699 Y HN 0.155 nan 8.280 nan 0.000 0.507 700 D N -0.089 120.468 120.400 0.263 0.000 2.178 700 D HA -0.117 4.524 4.640 0.002 0.000 0.202 700 D C 2.183 178.517 176.300 0.057 0.000 0.974 700 D CA 1.221 55.318 54.000 0.163 0.000 0.841 700 D CB -0.446 40.403 40.800 0.082 0.000 0.953 700 D HN 0.493 nan 8.370 nan 0.000 0.478 701 A N 0.272 123.090 122.820 -0.002 0.000 1.930 701 A HA -0.065 4.256 4.320 0.002 0.000 0.217 701 A C 2.210 179.704 177.584 -0.150 0.000 1.175 701 A CA 0.728 52.740 52.037 -0.041 0.000 0.627 701 A CB -0.424 18.601 19.000 0.042 0.000 0.815 701 A HN 0.214 nan 8.150 nan 0.000 0.443 702 I N -1.926 118.566 120.570 -0.129 0.000 3.226 702 I HA 0.061 4.233 4.170 0.002 0.000 0.277 702 I C 0.640 176.628 176.117 -0.214 0.000 1.243 702 I CA -0.204 60.950 61.300 -0.244 0.000 1.459 702 I CB -0.033 37.924 38.000 -0.073 0.000 1.093 702 I HN 0.327 nan 8.210 nan 0.000 0.453 703 F N 2.855 122.640 119.950 -0.275 0.000 2.578 703 F HA -0.049 4.479 4.527 0.002 0.000 0.376 703 F C 1.165 176.917 175.800 -0.078 0.000 1.085 703 F CA 0.117 57.998 58.000 -0.198 0.000 1.260 703 F CB 0.048 38.982 39.000 -0.110 0.000 1.095 703 F HN 0.114 nan 8.300 nan 0.000 0.573 704 D N 4.209 124.136 120.400 -0.788 0.000 2.911 704 D HA -0.316 4.325 4.640 0.002 0.000 0.227 704 D C 1.172 177.285 176.300 -0.312 0.000 1.164 704 D CA 1.238 54.907 54.000 -0.552 0.000 0.782 704 D CB -1.451 39.086 40.800 -0.438 0.000 1.094 704 D HN 0.712 nan 8.370 nan 0.000 0.425 705 I N 0.407 120.773 120.570 -0.340 0.000 2.454 705 I HA -0.248 3.923 4.170 0.002 0.000 0.254 705 I C 2.266 178.207 176.117 -0.293 0.000 1.156 705 I CA 1.708 62.754 61.300 -0.424 0.000 1.433 705 I CB -0.058 37.464 38.000 -0.798 0.000 1.082 705 I HN 0.259 nan 8.210 nan 0.000 0.432 706 E N 0.250 120.354 120.200 -0.160 0.000 2.333 706 E HA -0.235 4.117 4.350 0.002 0.000 0.198 706 E C 0.756 177.308 176.600 -0.081 0.000 1.007 706 E CA 1.009 57.386 56.400 -0.037 0.000 0.845 706 E CB -0.572 29.162 29.700 0.057 0.000 0.766 706 E HN 0.584 nan 8.360 nan 0.000 0.507 707 N N 0.722 119.336 118.700 -0.143 0.000 2.236 707 N HA 0.043 4.785 4.740 0.002 0.000 0.196 707 N C -0.110 175.338 175.510 -0.104 0.000 1.114 707 N CA -0.032 52.938 53.050 -0.133 0.000 0.859 707 N CB 0.476 38.840 38.487 -0.205 0.000 0.982 707 N HN 0.044 nan 8.380 nan 0.000 0.493 708 K N 0.930 121.260 120.400 -0.118 0.000 2.382 708 K HA 0.187 4.508 4.320 0.002 0.000 0.275 708 K C 0.991 177.553 176.600 -0.063 0.000 1.009 708 K CA -0.087 56.141 56.287 -0.098 0.000 0.970 708 K CB 1.170 33.578 32.500 -0.152 0.000 0.934 708 K HN -0.019 nan 8.250 nan 0.000 0.479 709 A N 2.994 125.789 122.820 -0.041 0.000 1.930 709 A HA -0.140 4.182 4.320 0.002 0.000 0.217 709 A C 0.968 178.545 177.584 -0.010 0.000 1.175 709 A CA 1.281 53.306 52.037 -0.020 0.000 0.627 709 A CB -0.089 18.903 19.000 -0.012 0.000 0.815 709 A HN 0.703 nan 8.150 nan 0.000 0.443 710 N N -0.373 118.316 118.700 -0.019 0.000 2.564 710 N HA 0.179 4.920 4.740 0.002 0.000 0.248 710 N C 0.833 176.338 175.510 -0.008 0.000 0.986 710 N CA 0.578 53.629 53.050 0.002 0.000 0.921 710 N CB 1.484 39.972 38.487 0.002 0.000 1.136 710 N HN 0.241 nan 8.380 nan 0.000 0.509 711 S N 3.806 119.530 115.700 0.040 0.000 2.383 711 S HA -0.082 4.390 4.470 0.002 0.000 0.227 711 S C 1.639 176.287 174.600 0.081 0.000 1.026 711 S CA 0.647 58.877 58.200 0.051 0.000 0.981 711 S CB 0.018 63.342 63.200 0.207 0.000 0.818 711 S HN 0.574 nan 8.310 nan 0.000 0.472 712 R N 0.851 121.469 120.500 0.197 0.000 2.073 712 R HA 0.122 4.464 4.340 0.002 0.000 0.234 712 R C 2.415 178.784 176.300 0.114 0.000 1.134 712 R CA 1.602 57.853 56.100 0.252 0.000 0.952 712 R CB -0.673 29.755 30.300 0.213 0.000 0.850 712 R HN 0.411 nan 8.270 nan 0.000 0.433 713 L N 0.024 121.273 121.223 0.044 0.000 2.056 713 L HA -0.133 4.208 4.340 0.002 0.000 0.207 713 L C 2.684 179.522 176.870 -0.054 0.000 1.078 713 L CA 1.162 56.004 54.840 0.003 0.000 0.749 713 L CB -0.578 41.475 42.059 -0.009 0.000 0.901 713 L HN 0.260 nan 8.230 nan 0.000 0.433 714 A N -0.495 122.242 122.820 -0.138 0.000 1.877 714 A HA -0.224 4.098 4.320 0.002 0.000 0.216 714 A C 1.909 179.270 177.584 -0.371 0.000 1.186 714 A CA 1.401 53.260 52.037 -0.296 0.000 0.620 714 A CB -0.976 17.750 19.000 -0.458 0.000 0.822 714 A HN 0.516 nan 8.150 nan 0.000 0.443 715 W N 0.109 121.281 121.300 -0.214 0.000 2.425 715 W HA -0.018 4.644 4.660 0.002 0.000 0.277 715 W C 2.249 178.704 176.519 -0.108 0.000 1.231 715 W CA 1.159 58.372 57.345 -0.220 0.000 1.248 715 W CB 0.076 29.278 29.460 -0.430 0.000 1.117 715 W HN 0.239 nan 8.180 nan 0.000 0.568 716 K N 0.184 120.648 120.400 0.107 0.000 2.097 716 K HA -0.209 4.112 4.320 0.002 0.000 0.205 716 K C 1.736 178.337 176.600 0.003 0.000 1.050 716 K CA 1.604 57.926 56.287 0.059 0.000 0.938 716 K CB -0.194 32.331 32.500 0.042 0.000 0.718 716 K HN 0.006 nan 8.250 nan 0.000 0.442 717 E N 0.853 121.042 120.200 -0.018 0.000 2.150 717 E HA -0.130 4.221 4.350 0.002 0.000 0.193 717 E C 1.707 178.334 176.600 0.045 0.000 0.985 717 E CA 0.809 57.206 56.400 -0.005 0.000 0.814 717 E CB 0.053 29.767 29.700 0.023 0.000 0.752 717 E HN -0.014 nan 8.360 nan 0.000 0.466 718 V N 0.996 120.919 119.914 0.015 0.000 2.295 718 V HA -0.276 3.845 4.120 0.002 0.000 0.246 718 V C 2.180 178.282 176.094 0.013 0.000 1.049 718 V CA 2.206 64.536 62.300 0.049 0.000 1.024 718 V CB -0.450 31.430 31.823 0.095 0.000 0.648 718 V HN 0.267 nan 8.190 nan 0.000 0.447 719 K N 0.117 120.523 120.400 0.010 0.000 2.103 719 K HA -0.247 4.074 4.320 0.002 0.000 0.207 719 K C 2.263 178.805 176.600 -0.097 0.000 1.048 719 K CA 1.659 57.916 56.287 -0.050 0.000 0.930 719 K CB -0.257 32.235 32.500 -0.013 0.000 0.716 719 K HN 0.398 nan 8.250 nan 0.000 0.444 720 K N 0.633 120.949 120.400 -0.140 0.000 2.032 720 K HA -0.210 4.112 4.320 0.002 0.000 0.209 720 K C 1.946 178.349 176.600 -0.327 0.000 1.048 720 K CA 1.573 57.697 56.287 -0.271 0.000 0.927 720 K CB -0.048 32.204 32.500 -0.414 0.000 0.712 720 K HN 0.291 nan 8.250 nan 0.000 0.441 721 H N 0.137 119.195 119.070 -0.020 0.000 2.470 721 H HA 0.004 4.561 4.556 0.002 0.000 0.289 721 H C 2.246 177.555 175.328 -0.033 0.000 1.033 721 H CA 1.203 57.250 56.048 -0.002 0.000 1.331 721 H CB -0.015 29.762 29.762 0.023 0.000 1.414 721 H HN 0.246 nan 8.280 nan 0.000 0.545 722 I N 0.079 120.633 120.570 -0.028 0.000 2.226 722 I HA -0.267 3.905 4.170 0.002 0.000 0.245 722 I C 2.721 178.790 176.117 -0.080 0.000 1.100 722 I CA 1.163 62.384 61.300 -0.132 0.000 1.374 722 I CB -0.159 37.660 38.000 -0.301 0.000 1.057 722 I HN 0.124 nan 8.210 nan 0.000 0.413 723 S N 0.897 116.560 115.700 -0.062 0.000 2.368 723 S HA -0.119 4.352 4.470 0.002 0.000 0.224 723 S C 2.053 176.686 174.600 0.054 0.000 1.029 723 S CA 1.180 59.369 58.200 -0.018 0.000 0.988 723 S CB -0.269 62.903 63.200 -0.048 0.000 0.838 723 S HN 0.314 nan 8.310 nan 0.000 0.462 724 I N 1.521 122.123 120.570 0.054 0.000 2.226 724 I HA -0.150 4.021 4.170 0.002 0.000 0.245 724 I C 2.773 179.012 176.117 0.202 0.000 1.100 724 I CA 1.141 62.534 61.300 0.156 0.000 1.374 724 I CB -0.484 37.599 38.000 0.139 0.000 1.057 724 I HN 0.380 nan 8.210 nan 0.000 0.413 725 A N 0.648 123.545 122.820 0.128 0.000 1.930 725 A HA -0.109 4.212 4.320 0.002 0.000 0.217 725 A C 2.537 180.168 177.584 0.078 0.000 1.175 725 A CA 1.678 53.786 52.037 0.117 0.000 0.627 725 A CB -0.736 18.259 19.000 -0.008 0.000 0.815 725 A HN 0.420 nan 8.150 nan 0.000 0.443 726 A N -0.776 122.067 122.820 0.039 0.000 1.877 726 A HA -0.038 4.284 4.320 0.002 0.000 0.216 726 A C 2.050 179.689 177.584 0.092 0.000 1.186 726 A CA 1.646 53.710 52.037 0.045 0.000 0.620 726 A CB -0.785 18.236 19.000 0.035 0.000 0.822 726 A HN 0.810 nan 8.150 nan 0.000 0.443 727 F N 1.573 121.537 119.950 0.023 0.000 2.126 727 F HA -0.159 4.370 4.527 0.003 0.000 0.299 727 F C 2.301 178.129 175.800 0.046 0.000 1.096 727 F CA 2.377 60.394 58.000 0.027 0.000 1.255 727 F CB -0.865 38.141 39.000 0.010 0.000 0.997 727 F HN 0.188 nan 8.300 nan 0.000 0.479 728 T N 1.515 115.910 114.554 -0.266 0.000 2.777 728 T HA -0.129 4.222 4.350 0.002 0.000 0.266 728 T C 2.153 176.722 174.700 -0.218 0.000 1.040 728 T CA 1.896 63.769 62.100 -0.379 0.000 1.141 728 T CB -0.452 68.430 68.868 0.023 0.000 0.868 728 T HN 0.307 nan 8.240 nan 0.000 0.444 729 I N 0.917 121.481 120.570 -0.011 0.000 2.252 729 I HA -0.182 3.990 4.170 0.002 0.000 0.245 729 I C 2.795 178.953 176.117 0.068 0.000 1.102 729 I CA 1.126 62.486 61.300 0.099 0.000 1.385 729 I CB -0.293 37.765 38.000 0.096 0.000 1.064 729 I HN 0.183 nan 8.210 nan 0.000 0.414 730 Q N 1.270 121.051 119.800 -0.032 0.000 2.084 730 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 730 Q C 2.155 178.078 176.000 -0.128 0.000 0.978 730 Q CA 2.241 58.027 55.803 -0.028 0.000 0.844 730 Q CB -0.292 28.441 28.738 -0.009 0.000 0.898 730 Q HN 0.491 nan 8.270 nan 0.000 0.426 731 A N 0.244 122.850 122.820 -0.356 0.000 1.902 731 A HA -0.030 4.292 4.320 0.002 0.000 0.217 731 A C 2.302 179.725 177.584 -0.268 0.000 1.181 731 A CA 1.825 53.639 52.037 -0.371 0.000 0.623 731 A CB -1.206 17.361 19.000 -0.721 0.000 0.818 731 A HN 0.522 nan 8.150 nan 0.000 0.443 732 A N -0.012 122.635 122.820 -0.288 0.000 1.908 732 A HA 0.112 4.433 4.320 0.002 0.000 0.218 732 A C 2.521 180.013 177.584 -0.154 0.000 1.181 732 A CA 2.244 54.094 52.037 -0.311 0.000 0.627 732 A CB -1.093 17.608 19.000 -0.497 0.000 0.818 732 A HN 1.108 nan 8.150 nan 0.000 0.445 733 A N -0.477 122.336 122.820 -0.011 0.000 1.908 733 A HA 0.067 4.388 4.320 0.002 0.000 0.218 733 A C 2.432 179.919 177.584 -0.160 0.000 1.181 733 A CA 2.013 53.953 52.037 -0.161 0.000 0.627 733 A CB -1.472 17.515 19.000 -0.022 0.000 0.818 733 A HN 0.834 nan 8.150 nan 0.000 0.445 734 G N -0.507 108.225 108.800 -0.113 0.000 2.450 734 G HA2 -0.236 3.726 3.960 0.002 0.000 0.220 734 G HA3 -0.236 3.726 3.960 0.002 0.000 0.220 734 G C 1.674 176.511 174.900 -0.106 0.000 1.130 734 G CA 2.002 47.048 45.100 -0.091 0.000 0.760 734 G HN 0.762 nan 8.290 nan 0.000 0.557 735 T N -0.848 113.616 114.554 -0.151 0.000 3.007 735 T HA 0.116 4.467 4.350 0.002 0.000 0.270 735 T C 2.222 176.828 174.700 -0.157 0.000 1.107 735 T CA 0.688 62.699 62.100 -0.150 0.000 1.118 735 T CB -0.151 68.605 68.868 -0.186 0.000 0.889 735 T HN 0.229 nan 8.240 nan 0.000 0.506 736 L N -0.462 120.644 121.223 -0.196 0.000 2.446 736 L HA 0.266 4.607 4.340 0.002 0.000 0.219 736 L C 1.156 178.030 176.870 0.007 0.000 1.116 736 L CA 0.058 54.786 54.840 -0.187 0.000 0.844 736 L CB -0.225 41.643 42.059 -0.317 0.000 0.970 736 L HN 0.135 nan 8.230 nan 0.000 0.457 737 K N 0.875 121.259 120.400 -0.025 0.000 2.414 737 K HA -0.086 4.235 4.320 0.002 0.000 0.272 737 K C 1.005 177.622 176.600 0.028 0.000 0.993 737 K CA 0.042 56.333 56.287 0.007 0.000 0.964 737 K CB 0.965 33.457 32.500 -0.013 0.000 0.925 737 K HN 0.036 nan 8.250 nan 0.000 0.487 738 E N 1.426 121.644 120.200 0.029 0.000 2.107 738 E HA -0.088 4.263 4.350 0.002 0.000 0.191 738 E C 0.028 176.634 176.600 0.011 0.000 0.982 738 E CA 0.763 57.176 56.400 0.022 0.000 0.809 738 E CB 0.479 30.184 29.700 0.009 0.000 0.756 738 E HN 0.320 nan 8.360 nan 0.000 0.459 739 V N 0.000 119.918 119.914 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 62.302 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