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 1qgn_1_G DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.300 176.300 0.001 0.000 1.140 48 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.410 119.983 120.400 -0.011 0.000 2.211 49 K HA 0.831 5.151 4.320 -0.001 0.000 0.237 49 K C 0.373 176.977 176.600 0.006 0.000 1.002 49 K CA 0.067 56.355 56.287 0.001 0.000 0.885 49 K CB 0.474 32.960 32.500 -0.022 0.000 1.136 49 K HN 1.955 nan 8.250 nan 0.000 0.448 50 Y N 0.847 121.087 120.300 -0.099 0.000 2.034 50 Y HA 0.184 4.734 4.550 -0.001 0.000 0.269 50 Y C 1.040 176.833 175.900 -0.178 0.000 1.125 50 Y CA 2.293 60.326 58.100 -0.112 0.000 1.097 50 Y CB -0.181 38.213 38.460 -0.111 0.000 0.978 50 Y HN 0.775 nan 8.280 nan 0.000 0.480 51 A N -0.923 121.721 122.820 -0.292 0.000 2.355 51 A HA 0.474 4.793 4.320 -0.001 0.000 0.324 51 A C 0.945 178.244 177.584 -0.475 0.000 1.117 51 A CA 0.004 51.660 52.037 -0.634 0.000 0.785 51 A CB 0.781 18.951 19.000 -1.383 0.000 1.254 51 A HN 0.478 nan 8.150 nan 0.000 0.453 52 S N 0.363 115.858 115.700 -0.341 0.000 2.489 52 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 52 S C 0.941 175.496 174.600 -0.074 0.000 0.995 52 S CA 1.297 59.417 58.200 -0.134 0.000 0.934 52 S CB -0.637 62.550 63.200 -0.021 0.000 0.771 52 S HN 1.152 nan 8.310 nan 0.000 0.522 53 F N 0.545 120.482 119.950 -0.022 0.000 2.693 53 F HA 0.583 5.110 4.527 -0.001 0.000 0.303 53 F C 0.040 175.832 175.800 -0.014 0.000 1.097 53 F CA -1.017 56.970 58.000 -0.022 0.000 1.330 53 F CB -0.233 38.746 39.000 -0.036 0.000 1.067 53 F HN -0.001 nan 8.300 nan 0.000 0.565 54 L N 2.286 123.329 121.223 -0.299 0.000 2.353 54 L HA 0.406 4.746 4.340 -0.001 0.000 0.270 54 L C 0.075 176.890 176.870 -0.092 0.000 1.003 54 L CA -0.280 54.466 54.840 -0.156 0.000 0.862 54 L CB 1.052 42.967 42.059 -0.240 0.000 1.221 54 L HN 0.118 nan 8.230 nan 0.000 0.430 55 N N 0.473 119.155 118.700 -0.030 0.000 2.205 55 N HA 0.023 4.763 4.740 -0.001 0.000 0.201 55 N C 0.306 175.807 175.510 -0.014 0.000 1.128 55 N CA 0.070 53.107 53.050 -0.022 0.000 0.867 55 N CB 1.359 39.843 38.487 -0.004 0.000 0.996 55 N HN 0.441 nan 8.380 nan 0.000 0.503 56 S N 0.255 115.947 115.700 -0.012 0.000 2.482 56 S HA 0.244 4.713 4.470 -0.001 0.000 0.303 56 S C 0.446 175.024 174.600 -0.037 0.000 1.091 56 S CA -0.543 57.650 58.200 -0.013 0.000 1.057 56 S CB 1.688 64.892 63.200 0.007 0.000 1.031 56 S HN -0.140 nan 8.310 nan 0.000 0.485 57 D N 3.889 124.265 120.400 -0.040 0.000 2.203 57 D HA -0.058 4.582 4.640 -0.001 0.000 0.199 57 D C 1.903 178.125 176.300 -0.129 0.000 0.997 57 D CA 1.798 55.760 54.000 -0.065 0.000 0.863 57 D CB -0.531 40.242 40.800 -0.045 0.000 0.928 57 D HN 0.770 nan 8.370 nan 0.000 0.458 58 G N -0.155 108.550 108.800 -0.159 0.000 2.404 58 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 58 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 58 G C 1.853 176.507 174.900 -0.410 0.000 1.174 58 G CA 0.867 45.668 45.100 -0.499 0.000 0.780 58 G HN 0.239 nan 8.290 nan 0.000 0.537 59 S N -0.150 115.463 115.700 -0.146 0.000 2.399 59 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 59 S C 2.435 177.041 174.600 0.010 0.000 1.022 59 S CA 0.950 59.146 58.200 -0.008 0.000 0.983 59 S CB -0.058 63.167 63.200 0.043 0.000 0.803 59 S HN 0.177 nan 8.310 nan 0.000 0.480 60 V N 1.734 121.609 119.914 -0.065 0.000 2.346 60 V HA -0.085 4.034 4.120 -0.001 0.000 0.244 60 V C 2.626 178.641 176.094 -0.131 0.000 1.037 60 V CA 1.496 63.749 62.300 -0.079 0.000 1.029 60 V CB -1.130 30.647 31.823 -0.076 0.000 0.663 60 V HN 0.512 nan 8.190 nan 0.000 0.454 61 A N -0.316 122.409 122.820 -0.158 0.000 2.032 61 A HA -0.207 4.113 4.320 -0.001 0.000 0.221 61 A C 2.138 179.617 177.584 -0.176 0.000 1.165 61 A CA 2.019 53.957 52.037 -0.165 0.000 0.645 61 A CB -0.507 18.391 19.000 -0.169 0.000 0.807 61 A HN 0.547 nan 8.150 nan 0.000 0.453 62 I N -2.312 118.147 120.570 -0.186 0.000 2.270 62 I HA -0.110 4.059 4.170 -0.001 0.000 0.239 62 I C 2.102 178.044 176.117 -0.292 0.000 1.080 62 I CA 1.239 62.401 61.300 -0.231 0.000 1.383 62 I CB -0.355 37.503 38.000 -0.236 0.000 1.097 62 I HN 0.358 nan 8.210 nan 0.000 0.420 63 H N 0.543 119.550 119.070 -0.105 0.000 2.563 63 H HA 0.335 4.891 4.556 -0.001 0.000 0.264 63 H C 0.845 175.967 175.328 -0.344 0.000 0.957 63 H CA 0.129 56.119 56.048 -0.098 0.000 1.173 63 H CB 0.021 29.818 29.762 0.058 0.000 1.420 63 H HN 0.220 nan 8.280 nan 0.000 0.551 64 A N 0.786 123.370 122.820 -0.394 0.000 2.524 64 A HA 0.396 4.715 4.320 -0.001 0.000 0.250 64 A C 1.596 178.752 177.584 -0.712 0.000 1.078 64 A CA 0.715 52.210 52.037 -0.904 0.000 0.761 64 A CB -0.699 18.010 19.000 -0.485 0.000 1.012 64 A HN 0.667 nan 8.150 nan 0.000 0.500 65 G N 1.818 110.046 108.800 -0.953 0.000 2.179 65 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 65 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 65 G C 0.342 175.197 174.900 -0.075 0.000 0.977 65 G CA 0.926 45.864 45.100 -0.271 0.000 0.641 65 G HN 0.799 nan 8.290 nan 0.000 0.533 66 E N -1.688 118.475 120.200 -0.062 0.000 3.701 66 E HA 0.194 4.544 4.350 -0.001 0.000 0.206 66 E C 2.008 178.733 176.600 0.210 0.000 1.229 66 E CA -0.118 56.328 56.400 0.076 0.000 1.573 66 E CB -0.083 29.627 29.700 0.017 0.000 1.449 66 E HN 0.075 nan 8.360 nan 0.000 0.618 67 R N 1.700 122.377 120.500 0.295 0.000 2.165 67 R HA -0.122 4.217 4.340 -0.001 0.000 0.254 67 R C 1.805 178.309 176.300 0.339 0.000 1.153 67 R CA 1.588 57.923 56.100 0.390 0.000 0.971 67 R CB -0.527 30.079 30.300 0.511 0.000 0.878 67 R HN 0.194 nan 8.270 nan 0.000 0.449 68 L N -1.474 120.001 121.223 0.420 0.000 2.567 68 L HA 0.317 4.657 4.340 -0.001 0.000 0.225 68 L C 0.630 177.594 176.870 0.156 0.000 1.119 68 L CA 0.173 55.142 54.840 0.214 0.000 0.871 68 L CB 0.171 42.218 42.059 -0.019 0.000 1.036 68 L HN 0.426 nan 8.230 nan 0.000 0.459 69 G N -0.409 108.505 108.800 0.190 0.000 2.329 69 G HA2 0.057 4.016 3.960 -0.001 0.000 0.308 69 G HA3 0.057 4.016 3.960 -0.001 0.000 0.308 69 G C -0.462 174.516 174.900 0.130 0.000 1.587 69 G CA -0.710 44.465 45.100 0.125 0.000 0.978 69 G HN -0.078 nan 8.290 nan 0.000 0.685 70 R N -0.517 120.037 120.500 0.090 0.000 2.412 70 R HA 0.436 4.775 4.340 -0.001 0.000 0.212 70 R C 1.926 178.265 176.300 0.065 0.000 0.878 70 R CA 1.460 57.609 56.100 0.082 0.000 1.022 70 R CB 0.532 30.875 30.300 0.072 0.000 1.265 70 R HN 1.975 nan 8.270 nan 0.000 0.620 71 G N 0.775 109.601 108.800 0.044 0.000 2.399 71 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 71 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 71 G C -0.080 174.825 174.900 0.010 0.000 1.096 71 G CA -0.031 45.080 45.100 0.017 0.000 0.650 71 G HN 0.209 nan 8.290 nan 0.000 0.512 72 I N 3.559 124.150 120.570 0.035 0.000 2.316 72 I HA 0.474 4.643 4.170 -0.001 0.000 0.286 72 I C 0.906 177.041 176.117 0.031 0.000 1.107 72 I CA -0.486 60.834 61.300 0.034 0.000 1.219 72 I CB 0.312 38.346 38.000 0.057 0.000 1.455 72 I HN 0.068 nan 8.210 nan 0.000 0.498 73 V N 7.652 127.578 119.914 0.020 0.000 2.644 73 V HA 0.124 4.244 4.120 -0.001 0.000 0.305 73 V C 0.612 176.721 176.094 0.024 0.000 1.053 73 V CA 0.509 62.823 62.300 0.022 0.000 1.186 73 V CB -0.023 31.808 31.823 0.014 0.000 0.895 73 V HN 0.870 nan 8.190 nan 0.000 0.490 74 T N 1.132 115.703 114.554 0.029 0.000 2.802 74 T HA 0.380 4.729 4.350 -0.001 0.000 0.311 74 T C -0.354 174.364 174.700 0.030 0.000 1.405 74 T CA -0.434 61.682 62.100 0.027 0.000 1.016 74 T CB 1.870 70.755 68.868 0.028 0.000 1.352 74 T HN 0.694 nan 8.240 nan 0.000 0.498 75 D N -0.606 119.810 120.400 0.025 0.000 2.462 75 D HA 0.412 5.051 4.640 -0.001 0.000 0.221 75 D C 0.573 176.889 176.300 0.028 0.000 1.173 75 D CA -0.440 53.576 54.000 0.026 0.000 0.831 75 D CB -0.084 40.728 40.800 0.020 0.000 1.001 75 D HN 0.782 nan 8.370 nan 0.000 0.499 76 A N 0.247 123.085 122.820 0.030 0.000 2.286 76 A HA 0.514 4.833 4.320 -0.001 0.000 0.286 76 A C 1.211 178.821 177.584 0.042 0.000 1.097 76 A CA -0.640 51.415 52.037 0.030 0.000 0.821 76 A CB 0.563 19.578 19.000 0.025 0.000 1.076 76 A HN 0.123 nan 8.150 nan 0.000 0.490 77 I N 0.164 120.760 120.570 0.043 0.000 2.406 77 I HA -0.072 4.098 4.170 -0.001 0.000 0.249 77 I C 1.644 177.793 176.117 0.053 0.000 1.122 77 I CA 1.551 62.881 61.300 0.051 0.000 1.431 77 I CB -0.115 37.912 38.000 0.045 0.000 1.087 77 I HN 0.837 nan 8.210 nan 0.000 0.424 78 T N -2.337 112.254 114.554 0.061 0.000 2.912 78 T HA 0.262 4.611 4.350 -0.001 0.000 0.280 78 T C 0.191 174.950 174.700 0.100 0.000 0.989 78 T CA -0.596 61.559 62.100 0.093 0.000 0.995 78 T CB 1.362 70.322 68.868 0.152 0.000 1.077 78 T HN -0.131 nan 8.240 nan 0.000 0.531 79 T N 3.706 118.349 114.554 0.150 0.000 2.832 79 T HA 0.455 4.804 4.350 -0.001 0.000 0.296 79 T C -2.333 172.425 174.700 0.097 0.000 0.968 79 T CA -0.632 61.545 62.100 0.128 0.000 1.107 79 T CB 0.568 69.521 68.868 0.141 0.000 0.916 79 T HN 0.537 nan 8.240 nan 0.000 0.517 80 P HA 0.283 nan 4.420 nan 0.000 0.279 80 P C -0.855 176.414 177.300 -0.052 0.000 1.239 80 P CA -0.567 62.509 63.100 -0.040 0.000 0.789 80 P CB 0.486 32.176 31.700 -0.016 0.000 0.933 81 V N 3.806 123.636 119.914 -0.141 0.000 2.427 81 V HA 0.082 4.201 4.120 -0.001 0.000 0.268 81 V C 0.441 176.496 176.094 -0.065 0.000 1.046 81 V CA -0.323 61.909 62.300 -0.114 0.000 0.970 81 V CB 0.925 32.631 31.823 -0.195 0.000 1.001 81 V HN 0.252 nan 8.190 nan 0.000 0.476 82 V N 5.746 125.644 119.914 -0.026 0.000 2.288 82 V HA 0.259 4.378 4.120 -0.001 0.000 0.266 82 V C 0.516 176.587 176.094 -0.038 0.000 1.048 82 V CA -0.519 61.775 62.300 -0.011 0.000 0.842 82 V CB 0.668 32.521 31.823 0.049 0.000 1.064 82 V HN 0.812 nan 8.190 nan 0.000 0.472 83 N N 3.546 122.211 118.700 -0.059 0.000 2.807 83 N HA 0.207 4.947 4.740 -0.001 0.000 0.259 83 N C -0.085 175.363 175.510 -0.104 0.000 1.149 83 N CA 0.178 53.181 53.050 -0.078 0.000 1.042 83 N CB 1.274 39.718 38.487 -0.071 0.000 1.367 83 N HN 0.649 nan 8.380 nan 0.000 0.516 84 T N -1.160 113.303 114.554 -0.152 0.000 2.903 84 T HA 0.289 4.638 4.350 -0.001 0.000 0.299 84 T C 0.869 175.388 174.700 -0.301 0.000 1.093 84 T CA -0.564 61.397 62.100 -0.233 0.000 1.002 84 T CB 0.985 69.647 68.868 -0.343 0.000 1.127 84 T HN 0.261 nan 8.240 nan 0.000 0.488 85 S N 1.549 117.081 115.700 -0.280 0.000 2.512 85 S HA 0.668 5.137 4.470 -0.001 0.000 0.216 85 S C 0.537 174.943 174.600 -0.324 0.000 1.006 85 S CA 0.141 58.162 58.200 -0.299 0.000 0.915 85 S CB 0.283 63.393 63.200 -0.150 0.000 0.824 85 S HN 1.108 nan 8.310 nan 0.000 0.497 86 A N 0.292 122.911 122.820 -0.336 0.000 2.606 86 A HA 0.745 5.064 4.320 -0.001 0.000 0.293 86 A C -2.011 175.284 177.584 -0.482 0.000 1.082 86 A CA -0.833 51.091 52.037 -0.188 0.000 0.685 86 A CB 0.820 19.889 19.000 0.114 0.000 1.284 86 A HN 0.302 nan 8.150 nan 0.000 0.408 87 Y N 0.190 120.536 120.300 0.077 0.000 2.393 87 Y HA 0.601 5.151 4.550 -0.001 0.000 0.341 87 Y C 0.004 175.854 175.900 -0.084 0.000 0.988 87 Y CA -0.651 57.401 58.100 -0.080 0.000 1.078 87 Y CB 1.568 39.892 38.460 -0.226 0.000 1.203 87 Y HN 0.728 nan 8.280 nan 0.000 0.453 88 F N 0.300 120.208 119.950 -0.070 0.000 2.450 88 F HA 0.882 5.408 4.527 -0.001 0.000 0.328 88 F C -1.538 174.116 175.800 -0.244 0.000 1.068 88 F CA -1.756 56.236 58.000 -0.014 0.000 1.007 88 F CB 0.798 39.819 39.000 0.034 0.000 1.251 88 F HN 0.153 nan 8.300 nan 0.000 0.492 89 F N 0.786 120.897 119.950 0.269 0.000 2.522 89 F HA 0.423 4.949 4.527 -0.001 0.000 0.324 89 F C 1.087 177.058 175.800 0.284 0.000 1.077 89 F CA -0.999 57.083 58.000 0.137 0.000 0.944 89 F CB 1.433 40.484 39.000 0.084 0.000 1.175 89 F HN 0.482 nan 8.300 nan 0.000 0.468 90 N N 1.286 120.195 118.700 0.349 0.000 2.216 90 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 90 N C -0.405 175.228 175.510 0.205 0.000 1.017 90 N CA 1.008 54.224 53.050 0.275 0.000 0.861 90 N CB 0.110 38.709 38.487 0.187 0.000 0.986 90 N HN 0.609 nan 8.380 nan 0.000 0.428 91 K N -1.893 118.626 120.400 0.199 0.000 2.562 91 K HA 0.352 4.671 4.320 -0.001 0.000 0.267 91 K C 0.089 176.759 176.600 0.117 0.000 0.938 91 K CA -0.579 55.788 56.287 0.133 0.000 0.840 91 K CB 0.894 33.451 32.500 0.095 0.000 1.390 91 K HN -0.359 nan 8.250 nan 0.000 0.428 92 T N 0.179 114.775 114.554 0.069 0.000 2.751 92 T HA -0.306 4.043 4.350 -0.001 0.000 0.268 92 T C 1.891 176.609 174.700 0.029 0.000 1.045 92 T CA 2.411 64.526 62.100 0.025 0.000 1.142 92 T CB -0.352 68.523 68.868 0.012 0.000 0.851 92 T HN 0.764 nan 8.240 nan 0.000 0.474 93 S N 1.751 117.480 115.700 0.050 0.000 2.359 93 S HA -0.241 4.228 4.470 -0.001 0.000 0.222 93 S C 1.944 176.589 174.600 0.076 0.000 1.038 93 S CA 1.747 59.978 58.200 0.051 0.000 1.051 93 S CB -0.442 62.789 63.200 0.052 0.000 0.944 93 S HN 0.675 nan 8.310 nan 0.000 0.433 94 E N 0.578 120.849 120.200 0.118 0.000 2.204 94 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 94 E C 2.074 178.823 176.600 0.249 0.000 0.990 94 E CA 1.043 57.551 56.400 0.180 0.000 0.821 94 E CB -0.330 29.494 29.700 0.208 0.000 0.750 94 E HN 0.518 nan 8.360 nan 0.000 0.477 95 L N 1.015 122.314 121.223 0.127 0.000 2.093 95 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 95 L C 1.959 178.837 176.870 0.012 0.000 1.085 95 L CA 1.495 56.250 54.840 -0.142 0.000 0.755 95 L CB -0.150 41.650 42.059 -0.433 0.000 0.904 95 L HN 0.067 nan 8.230 nan 0.000 0.435 96 I N -0.536 120.042 120.570 0.012 0.000 2.202 96 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 96 I C 2.116 178.247 176.117 0.024 0.000 1.091 96 I CA 1.135 62.434 61.300 -0.002 0.000 1.368 96 I CB -0.550 37.447 38.000 -0.006 0.000 1.058 96 I HN 0.254 nan 8.210 nan 0.000 0.410 97 D N 0.951 121.396 120.400 0.075 0.000 2.137 97 D HA -0.279 4.361 4.640 -0.001 0.000 0.189 97 D C 1.932 178.293 176.300 0.101 0.000 0.998 97 D CA 1.653 55.703 54.000 0.082 0.000 0.839 97 D CB -0.587 40.281 40.800 0.113 0.000 0.962 97 D HN 0.300 nan 8.370 nan 0.000 0.446 98 F N 1.872 121.862 119.950 0.067 0.000 2.120 98 F HA -0.222 4.304 4.527 -0.001 0.000 0.300 98 F C 1.869 177.697 175.800 0.046 0.000 1.095 98 F CA 1.448 59.502 58.000 0.090 0.000 1.249 98 F CB -0.086 39.062 39.000 0.246 0.000 0.995 98 F HN -0.207 nan 8.300 nan 0.000 0.480 99 K N 0.752 120.913 120.400 -0.399 0.000 2.211 99 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 99 K C 1.205 177.619 176.600 -0.309 0.000 1.050 99 K CA 1.320 57.310 56.287 -0.495 0.000 0.945 99 K CB -0.443 31.920 32.500 -0.229 0.000 0.732 99 K HN 0.561 nan 8.250 nan 0.000 0.451 100 E N 0.707 120.798 120.200 -0.181 0.000 2.437 100 E HA 0.047 4.396 4.350 -0.001 0.000 0.195 100 E C -0.522 176.021 176.600 -0.095 0.000 1.029 100 E CA -0.233 56.098 56.400 -0.114 0.000 0.948 100 E CB 0.301 29.964 29.700 -0.061 0.000 1.082 100 E HN -0.068 nan 8.360 nan 0.000 0.456 101 K N 0.368 120.685 120.400 -0.139 0.000 3.069 101 K HA -0.226 4.094 4.320 -0.001 0.000 0.267 101 K C 0.687 177.278 176.600 -0.015 0.000 1.082 101 K CA 0.465 56.705 56.287 -0.078 0.000 0.782 101 K CB -1.339 31.121 32.500 -0.067 0.000 1.230 101 K HN 0.144 nan 8.250 nan 0.000 0.488 102 R N -0.523 119.983 120.500 0.010 0.000 2.365 102 R HA 0.180 4.520 4.340 -0.001 0.000 0.223 102 R C 0.639 176.976 176.300 0.063 0.000 0.899 102 R CA 0.051 56.169 56.100 0.030 0.000 1.059 102 R CB 0.518 30.834 30.300 0.026 0.000 1.086 102 R HN 0.222 nan 8.270 nan 0.000 0.522 103 R N -0.334 120.236 120.500 0.118 0.000 2.799 103 R HA 0.570 4.909 4.340 -0.001 0.000 0.270 103 R C -1.951 174.481 176.300 0.219 0.000 1.010 103 R CA -0.546 55.642 56.100 0.148 0.000 0.916 103 R CB 1.933 32.350 30.300 0.196 0.000 1.228 103 R HN 0.006 nan 8.270 nan 0.000 0.469 104 A N 1.119 123.994 122.820 0.092 0.000 2.337 104 A HA 0.705 5.024 4.320 -0.001 0.000 0.329 104 A C -1.057 176.395 177.584 -0.219 0.000 1.146 104 A CA -0.392 51.660 52.037 0.025 0.000 0.800 104 A CB 1.672 20.618 19.000 -0.090 0.000 1.220 104 A HN 0.655 nan 8.150 nan 0.000 0.472 105 S N 0.627 116.116 115.700 -0.352 0.000 2.565 105 S HA 0.537 5.006 4.470 -0.001 0.000 0.274 105 S C -0.713 173.526 174.600 -0.601 0.000 1.144 105 S CA -0.452 57.294 58.200 -0.756 0.000 0.849 105 S CB 0.285 62.797 63.200 -1.148 0.000 1.103 105 S HN 0.533 nan 8.310 nan 0.000 0.455 106 F N 2.055 121.683 119.950 -0.537 0.000 2.512 106 F HA 0.342 4.868 4.527 -0.001 0.000 0.296 106 F C 2.052 177.819 175.800 -0.055 0.000 1.110 106 F CA 1.056 58.837 58.000 -0.365 0.000 1.446 106 F CB -0.343 38.174 39.000 -0.805 0.000 1.092 106 F HN 0.961 nan 8.300 nan 0.000 0.554 107 E N -0.973 119.253 120.200 0.043 0.000 4.153 107 E HA -0.395 3.954 4.350 -0.001 0.000 0.193 107 E C -0.300 176.673 176.600 0.623 0.000 1.249 107 E CA 1.893 58.508 56.400 0.357 0.000 2.292 107 E CB -1.273 28.734 29.700 0.511 0.000 1.844 107 E HN 0.285 nan 8.360 nan 0.000 0.356 108 Y N -0.000 120.537 120.300 0.395 0.000 2.509 108 Y HA 0.535 5.084 4.550 -0.001 0.000 0.341 108 Y C 1.004 176.928 175.900 0.039 0.000 1.038 108 Y CA 0.108 58.274 58.100 0.111 0.000 1.089 108 Y CB 1.797 40.124 38.460 -0.221 0.000 1.241 108 Y HN 0.194 nan 8.280 nan 0.000 0.468 109 G N 3.131 111.511 108.800 -0.700 0.000 2.450 109 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 109 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 109 G C 1.457 176.037 174.900 -0.533 0.000 1.130 109 G CA 0.503 45.298 45.100 -0.508 0.000 0.760 109 G HN 0.658 nan 8.290 nan 0.000 0.557 110 R N -0.886 119.120 120.500 -0.823 0.000 2.280 110 R HA -0.004 4.336 4.340 -0.001 0.000 0.207 110 R C 0.929 177.040 176.300 -0.314 0.000 1.043 110 R CA 0.559 56.354 56.100 -0.509 0.000 1.006 110 R CB -0.035 30.005 30.300 -0.433 0.000 0.885 110 R HN 0.516 nan 8.270 nan 0.000 0.467 111 Y N -1.655 118.541 120.300 -0.174 0.000 2.467 111 Y HA 0.425 4.974 4.550 -0.001 0.000 0.250 111 Y C 0.938 176.791 175.900 -0.078 0.000 1.155 111 Y CA -0.140 57.767 58.100 -0.322 0.000 1.249 111 Y CB 0.964 39.260 38.460 -0.273 0.000 1.146 111 Y HN 0.045 nan 8.280 nan 0.000 0.524 112 G N 0.176 108.916 108.800 -0.100 0.000 2.352 112 G HA2 0.267 4.226 3.960 -0.001 0.000 0.302 112 G HA3 0.267 4.226 3.960 -0.001 0.000 0.302 112 G C -2.076 172.181 174.900 -1.072 0.000 1.370 112 G CA -0.939 43.827 45.100 -0.556 0.000 0.918 112 G HN 0.080 nan 8.290 nan 0.000 0.610 113 N N -0.008 117.699 118.700 -1.655 0.000 2.710 113 N HA 0.369 5.108 4.740 -0.001 0.000 0.257 113 N C -2.254 172.885 175.510 -0.617 0.000 1.140 113 N CA -0.924 51.556 53.050 -0.951 0.000 0.953 113 N CB 2.796 41.093 38.487 -0.317 0.000 1.664 113 N HN 0.191 nan 8.380 nan 0.000 0.497 114 P HA -0.126 nan 4.420 nan 0.000 0.215 114 P C 1.197 178.542 177.300 0.075 0.000 1.157 114 P CA 1.839 65.057 63.100 0.197 0.000 0.868 114 P CB -0.051 31.783 31.700 0.224 0.000 0.788 115 T N -2.181 112.395 114.554 0.035 0.000 3.113 115 T HA -0.009 4.341 4.350 -0.001 0.000 0.263 115 T C 1.461 176.169 174.700 0.013 0.000 1.143 115 T CA 1.488 63.610 62.100 0.038 0.000 1.090 115 T CB -0.816 68.076 68.868 0.039 0.000 0.922 115 T HN 0.047 nan 8.240 nan 0.000 0.521 116 T N 0.436 114.968 114.554 -0.037 0.000 3.034 116 T HA 0.099 4.449 4.350 -0.001 0.000 0.248 116 T C 1.989 176.672 174.700 -0.028 0.000 1.040 116 T CA 0.884 62.955 62.100 -0.048 0.000 1.107 116 T CB 0.098 68.910 68.868 -0.093 0.000 0.932 116 T HN 0.387 nan 8.240 nan 0.000 0.474 117 V N 0.735 120.645 119.914 -0.007 0.000 2.392 117 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 117 V C 2.454 178.573 176.094 0.042 0.000 1.059 117 V CA 1.191 63.525 62.300 0.057 0.000 1.051 117 V CB -1.610 30.317 31.823 0.173 0.000 0.658 117 V HN 0.259 nan 8.190 nan 0.000 0.455 118 V N 0.391 120.327 119.914 0.037 0.000 2.282 118 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 118 V C 2.550 178.629 176.094 -0.024 0.000 1.057 118 V CA 2.562 64.870 62.300 0.013 0.000 1.032 118 V CB -0.720 31.113 31.823 0.018 0.000 0.645 118 V HN 0.583 nan 8.190 nan 0.000 0.447 119 L N -0.181 121.026 121.223 -0.027 0.000 2.201 119 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 119 L C 2.247 179.092 176.870 -0.043 0.000 1.105 119 L CA 1.805 56.616 54.840 -0.049 0.000 0.775 119 L CB -0.678 41.352 42.059 -0.048 0.000 0.913 119 L HN 0.372 nan 8.230 nan 0.000 0.440 120 E N -0.503 119.684 120.200 -0.021 0.000 2.046 120 E HA -0.194 4.156 4.350 -0.001 0.000 0.190 120 E C 1.953 178.548 176.600 -0.008 0.000 0.982 120 E CA 1.405 57.800 56.400 -0.010 0.000 0.800 120 E CB -0.020 29.689 29.700 0.014 0.000 0.756 120 E HN 0.636 nan 8.360 nan 0.000 0.449 121 E N 0.714 120.912 120.200 -0.003 0.000 2.152 121 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 121 E C 2.000 178.566 176.600 -0.057 0.000 0.983 121 E CA 0.596 56.995 56.400 -0.003 0.000 0.818 121 E CB 0.012 29.728 29.700 0.026 0.000 0.758 121 E HN 0.084 nan 8.360 nan 0.000 0.467 122 K N 1.367 121.711 120.400 -0.092 0.000 2.001 122 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 122 K C 2.085 178.622 176.600 -0.106 0.000 1.048 122 K CA 1.085 57.287 56.287 -0.142 0.000 0.932 122 K CB -0.064 32.352 32.500 -0.141 0.000 0.715 122 K HN 0.004 nan 8.250 nan 0.000 0.437 123 I N 0.952 121.474 120.570 -0.079 0.000 2.315 123 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 123 I C 2.174 178.267 176.117 -0.040 0.000 1.117 123 I CA 0.950 62.209 61.300 -0.068 0.000 1.404 123 I CB -0.071 37.892 38.000 -0.062 0.000 1.071 123 I HN 0.154 nan 8.210 nan 0.000 0.419 124 S N 0.440 116.127 115.700 -0.023 0.000 2.399 124 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 124 S C 2.191 176.791 174.600 -0.000 0.000 1.022 124 S CA 1.226 59.426 58.200 0.000 0.000 0.983 124 S CB -0.263 62.945 63.200 0.013 0.000 0.803 124 S HN 0.552 nan 8.310 nan 0.000 0.480 125 A N 1.512 124.321 122.820 -0.018 0.000 1.855 125 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 125 A C 2.080 179.651 177.584 -0.023 0.000 1.191 125 A CA 0.974 53.004 52.037 -0.013 0.000 0.613 125 A CB -0.774 18.197 19.000 -0.048 0.000 0.829 125 A HN 0.431 nan 8.150 nan 0.000 0.442 126 L N -0.320 120.876 121.223 -0.046 0.000 2.043 126 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 126 L C 2.319 179.176 176.870 -0.021 0.000 1.075 126 L CA 1.493 56.305 54.840 -0.046 0.000 0.752 126 L CB -0.512 41.505 42.059 -0.070 0.000 0.891 126 L HN 0.419 nan 8.230 nan 0.000 0.432 127 E N -0.163 120.033 120.200 -0.006 0.000 2.481 127 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 127 E C 1.367 177.980 176.600 0.021 0.000 1.047 127 E CA 0.754 57.167 56.400 0.022 0.000 0.867 127 E CB 0.126 29.856 29.700 0.049 0.000 0.858 127 E HN 0.531 nan 8.360 nan 0.000 0.513 128 G N 1.770 110.578 108.800 0.013 0.000 2.249 128 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.273 128 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.273 128 G C 0.424 175.337 174.900 0.023 0.000 1.036 128 G CA 0.435 45.545 45.100 0.016 0.000 0.824 128 G HN 0.490 nan 8.290 nan 0.000 0.504 129 A N -0.954 121.881 122.820 0.025 0.000 2.271 129 A HA 0.774 5.094 4.320 -0.001 0.000 0.288 129 A C 1.114 178.715 177.584 0.027 0.000 1.094 129 A CA 0.766 52.820 52.037 0.028 0.000 0.828 129 A CB 0.646 19.665 19.000 0.031 0.000 1.091 129 A HN 0.517 nan 8.150 nan 0.000 0.493 130 E N -0.483 119.732 120.200 0.026 0.000 2.170 130 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 130 E C 0.322 176.939 176.600 0.028 0.000 0.981 130 E CA 0.980 57.396 56.400 0.026 0.000 0.830 130 E CB 0.145 29.858 29.700 0.022 0.000 0.775 130 E HN 0.629 nan 8.360 nan 0.000 0.470 131 S N -1.195 114.520 115.700 0.026 0.000 2.543 131 S HA 0.368 4.838 4.470 -0.001 0.000 0.274 131 S C -1.271 173.341 174.600 0.020 0.000 1.149 131 S CA -0.797 57.419 58.200 0.027 0.000 0.866 131 S CB 1.955 65.171 63.200 0.028 0.000 1.111 131 S HN -0.009 nan 8.310 nan 0.000 0.457 132 T N 3.113 117.678 114.554 0.017 0.000 2.893 132 T HA 0.659 5.009 4.350 -0.001 0.000 0.293 132 T C -1.487 173.209 174.700 -0.007 0.000 1.027 132 T CA -0.442 61.662 62.100 0.006 0.000 0.988 132 T CB 1.389 70.259 68.868 0.004 0.000 1.043 132 T HN 0.656 nan 8.240 nan 0.000 0.461 133 L N 3.475 124.678 121.223 -0.033 0.000 2.356 133 L HA 0.710 5.049 4.340 -0.001 0.000 0.277 133 L C -1.583 175.223 176.870 -0.107 0.000 0.996 133 L CA -0.576 54.220 54.840 -0.074 0.000 0.822 133 L CB 1.013 43.002 42.059 -0.116 0.000 1.256 133 L HN 0.579 nan 8.230 nan 0.000 0.413 134 L N 5.496 126.656 121.223 -0.105 0.000 2.309 134 L HA 0.619 4.958 4.340 -0.001 0.000 0.282 134 L C -0.168 176.613 176.870 -0.148 0.000 1.036 134 L CA 0.073 54.853 54.840 -0.100 0.000 0.806 134 L CB 1.723 43.748 42.059 -0.056 0.000 1.220 134 L HN 0.746 nan 8.230 nan 0.000 0.429 135 M N 0.776 120.301 119.600 -0.126 0.000 2.775 135 M HA 0.485 4.964 4.480 -0.001 0.000 0.296 135 M C 0.870 177.152 176.300 -0.029 0.000 1.248 135 M CA -0.328 54.917 55.300 -0.092 0.000 0.800 135 M CB 1.684 34.200 32.600 -0.140 0.000 1.765 135 M HN 0.548 nan 8.290 nan 0.000 0.472 136 A N -0.085 122.740 122.820 0.009 0.000 2.019 136 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 136 A C 0.670 178.231 177.584 -0.038 0.000 1.164 136 A CA 1.828 53.861 52.037 -0.007 0.000 0.644 136 A CB -0.526 18.478 19.000 0.007 0.000 0.805 136 A HN 0.839 nan 8.150 nan 0.000 0.449 137 S N -5.249 110.419 115.700 -0.053 0.000 2.636 137 S HA 0.491 4.961 4.470 -0.001 0.000 0.266 137 S C 0.949 175.495 174.600 -0.090 0.000 1.147 137 S CA 0.204 58.360 58.200 -0.073 0.000 0.815 137 S CB 0.562 63.721 63.200 -0.069 0.000 1.119 137 S HN 0.848 nan 8.310 nan 0.000 0.470 138 G N 0.824 109.559 108.800 -0.108 0.000 2.433 138 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.216 138 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.216 138 G C 1.251 176.073 174.900 -0.131 0.000 1.186 138 G CA 1.217 46.242 45.100 -0.125 0.000 0.779 138 G HN 0.562 nan 8.290 nan 0.000 0.543 139 M N 0.271 119.798 119.600 -0.122 0.000 2.202 139 M HA -0.061 4.418 4.480 -0.001 0.000 0.262 139 M C 2.642 178.836 176.300 -0.176 0.000 1.063 139 M CA 0.548 55.769 55.300 -0.130 0.000 1.097 139 M CB -1.484 31.070 32.600 -0.077 0.000 1.382 139 M HN 0.412 nan 8.290 nan 0.000 0.413 140 C N 0.229 119.450 119.300 -0.131 0.000 2.440 140 C HA 0.013 4.472 4.460 -0.001 0.000 0.278 140 C C 2.926 177.834 174.990 -0.136 0.000 1.295 140 C CA 1.128 60.074 59.018 -0.119 0.000 1.738 140 C CB -1.099 26.604 27.740 -0.060 0.000 1.987 140 C HN 0.592 nan 8.230 nan 0.000 0.492 141 A N 0.353 123.094 122.820 -0.133 0.000 1.873 141 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 141 A C 2.353 179.841 177.584 -0.159 0.000 1.186 141 A CA 2.350 54.308 52.037 -0.132 0.000 0.616 141 A CB -0.991 17.946 19.000 -0.104 0.000 0.823 141 A HN 0.637 nan 8.150 nan 0.000 0.442 142 S N -0.483 115.100 115.700 -0.196 0.000 2.356 142 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 142 S C 2.062 176.453 174.600 -0.348 0.000 1.032 142 S CA 1.810 59.838 58.200 -0.287 0.000 1.005 142 S CB -0.713 62.300 63.200 -0.313 0.000 0.867 142 S HN 0.653 nan 8.310 nan 0.000 0.449 143 T N 2.224 116.527 114.554 -0.418 0.000 2.674 143 T HA -0.054 4.296 4.350 -0.001 0.000 0.265 143 T C 1.951 176.488 174.700 -0.271 0.000 1.039 143 T CA 1.312 63.054 62.100 -0.596 0.000 1.150 143 T CB -0.405 68.011 68.868 -0.753 0.000 0.864 143 T HN 0.173 nan 8.240 nan 0.000 0.427 144 V N 2.046 121.859 119.914 -0.167 0.000 2.490 144 V HA -0.152 3.968 4.120 -0.001 0.000 0.250 144 V C 2.417 178.482 176.094 -0.048 0.000 1.061 144 V CA 1.614 63.878 62.300 -0.060 0.000 1.064 144 V CB -0.620 31.190 31.823 -0.021 0.000 0.670 144 V HN 0.524 nan 8.190 nan 0.000 0.461 145 M N -0.585 118.963 119.600 -0.088 0.000 2.099 145 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 145 M C 2.173 178.446 176.300 -0.046 0.000 1.067 145 M CA 2.039 57.299 55.300 -0.067 0.000 1.124 145 M CB -0.232 32.314 32.600 -0.090 0.000 1.353 145 M HN 0.281 nan 8.290 nan 0.000 0.410 146 L N 0.506 121.690 121.223 -0.065 0.000 2.046 146 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 146 L C 2.450 179.357 176.870 0.062 0.000 1.077 146 L CA 1.111 55.951 54.840 -0.000 0.000 0.747 146 L CB -0.614 41.481 42.059 0.060 0.000 0.896 146 L HN 0.376 nan 8.230 nan 0.000 0.432 147 L N -0.801 120.478 121.223 0.093 0.000 2.201 147 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 147 L C 2.629 179.531 176.870 0.054 0.000 1.105 147 L CA 0.967 55.866 54.840 0.099 0.000 0.775 147 L CB -0.543 41.591 42.059 0.125 0.000 0.913 147 L HN 0.247 nan 8.230 nan 0.000 0.440 148 A N -0.710 122.130 122.820 0.033 0.000 1.984 148 A HA 0.085 4.404 4.320 -0.001 0.000 0.214 148 A C 2.100 179.696 177.584 0.020 0.000 1.173 148 A CA 0.574 52.625 52.037 0.023 0.000 0.673 148 A CB -0.068 18.939 19.000 0.011 0.000 0.830 148 A HN 0.322 nan 8.150 nan 0.000 0.453 149 L N -0.522 120.713 121.223 0.020 0.000 2.357 149 L HA 0.127 4.467 4.340 -0.001 0.000 0.211 149 L C -0.000 176.890 176.870 0.033 0.000 1.075 149 L CA 0.160 55.014 54.840 0.025 0.000 0.830 149 L CB 0.115 42.189 42.059 0.025 0.000 0.996 149 L HN 0.033 nan 8.230 nan 0.000 0.467 150 V N 2.084 122.019 119.914 0.034 0.000 2.408 150 V HA 0.213 4.333 4.120 -0.001 0.000 0.267 150 V C -1.969 174.146 176.094 0.034 0.000 1.047 150 V CA -1.388 60.934 62.300 0.038 0.000 0.937 150 V CB 0.593 32.436 31.823 0.033 0.000 0.999 150 V HN 0.036 nan 8.190 nan 0.000 0.472 151 P HA 0.307 nan 4.420 nan 0.000 0.274 151 P C -0.412 176.905 177.300 0.028 0.000 1.256 151 P CA -0.398 62.721 63.100 0.031 0.000 0.795 151 P CB 0.553 32.273 31.700 0.033 0.000 1.038 152 A N 0.832 123.665 122.820 0.023 0.000 2.450 152 A HA 0.464 4.784 4.320 -0.001 0.000 0.255 152 A C 1.303 178.901 177.584 0.023 0.000 1.096 152 A CA 0.506 52.554 52.037 0.017 0.000 0.778 152 A CB -1.436 17.572 19.000 0.014 0.000 1.031 152 A HN 0.883 nan 8.150 nan 0.000 0.494 153 G N 1.672 110.487 108.800 0.024 0.000 2.143 153 G HA2 0.034 3.994 3.960 -0.001 0.000 0.248 153 G HA3 0.034 3.994 3.960 -0.001 0.000 0.248 153 G C 0.711 175.644 174.900 0.055 0.000 0.991 153 G CA 0.572 45.693 45.100 0.035 0.000 0.689 153 G HN 1.797 nan 8.290 nan 0.000 0.522 154 G N -1.312 107.523 108.800 0.058 0.000 2.502 154 G HA2 0.595 4.555 3.960 -0.001 0.000 0.305 154 G HA3 0.595 4.555 3.960 -0.001 0.000 0.305 154 G C -0.607 174.369 174.900 0.128 0.000 1.190 154 G CA -0.288 44.863 45.100 0.085 0.000 0.933 154 G HN 0.635 nan 8.290 nan 0.000 0.503 155 H N -0.793 118.305 119.070 0.046 0.000 2.492 155 H HA 0.675 5.230 4.556 -0.001 0.000 0.345 155 H C -0.668 174.707 175.328 0.079 0.000 1.136 155 H CA -0.699 55.383 56.048 0.057 0.000 1.202 155 H CB 1.369 31.165 29.762 0.057 0.000 1.524 155 H HN 0.292 nan 8.280 nan 0.000 0.506 156 I N 4.529 124.838 120.570 -0.434 0.000 2.785 156 I HA 0.412 4.582 4.170 -0.001 0.000 0.302 156 I C -1.150 174.837 176.117 -0.217 0.000 1.069 156 I CA -1.076 60.115 61.300 -0.181 0.000 1.045 156 I CB 2.084 40.033 38.000 -0.085 0.000 1.236 156 I HN 0.360 nan 8.210 nan 0.000 0.429 157 V N 4.122 124.083 119.914 0.080 0.000 2.577 157 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 157 V C -0.304 175.963 176.094 0.289 0.000 1.042 157 V CA -0.348 62.084 62.300 0.219 0.000 0.872 157 V CB 1.983 34.027 31.823 0.367 0.000 0.998 157 V HN 0.904 nan 8.190 nan 0.000 0.423 158 T N -0.068 114.614 114.554 0.212 0.000 2.816 158 T HA 0.667 5.016 4.350 -0.001 0.000 0.299 158 T C -0.060 174.732 174.700 0.153 0.000 1.230 158 T CA -0.205 61.969 62.100 0.123 0.000 1.007 158 T CB 1.924 70.873 68.868 0.134 0.000 1.289 158 T HN 0.801 nan 8.240 nan 0.000 0.508 159 T N -1.324 113.282 114.554 0.087 0.000 2.788 159 T HA 0.361 4.711 4.350 -0.001 0.000 0.280 159 T C 1.595 176.318 174.700 0.037 0.000 0.984 159 T CA 0.284 62.437 62.100 0.088 0.000 0.972 159 T CB 0.370 69.275 68.868 0.062 0.000 1.039 159 T HN 1.016 nan 8.240 nan 0.000 0.530 160 T N -2.329 112.230 114.554 0.008 0.000 3.085 160 T HA 0.085 4.434 4.350 -0.001 0.000 0.263 160 T C 0.692 175.248 174.700 -0.240 0.000 1.127 160 T CA 0.567 62.586 62.100 -0.135 0.000 1.103 160 T CB -0.349 68.477 68.868 -0.070 0.000 0.921 160 T HN 0.621 nan 8.240 nan 0.000 0.510 161 D N 0.320 120.672 120.400 -0.079 0.000 2.340 161 D HA 0.228 4.868 4.640 -0.001 0.000 0.217 161 D C 0.452 176.761 176.300 0.015 0.000 1.081 161 D CA -0.358 53.620 54.000 -0.037 0.000 0.842 161 D CB -0.319 40.499 40.800 0.030 0.000 0.934 161 D HN 0.424 nan 8.370 nan 0.000 0.511 162 C N 1.466 120.780 119.300 0.023 0.000 2.597 162 C HA -0.100 4.360 4.460 -0.001 0.000 0.412 162 C C 0.595 175.693 174.990 0.181 0.000 1.348 162 C CA -0.371 58.719 59.018 0.120 0.000 1.769 162 C CB -0.778 27.050 27.740 0.147 0.000 2.641 162 C HN 0.336 nan 8.230 nan 0.000 0.612 163 Y N 5.297 125.672 120.300 0.125 0.000 2.805 163 Y HA 0.061 4.610 4.550 -0.001 0.000 0.331 163 Y C 1.579 177.533 175.900 0.090 0.000 1.241 163 Y CA 1.048 59.220 58.100 0.120 0.000 1.546 163 Y CB 0.141 38.686 38.460 0.141 0.000 1.248 163 Y HN 0.882 nan 8.280 nan 0.000 0.559 164 R N 3.716 124.060 120.500 -0.261 0.000 2.154 164 R HA -0.328 4.011 4.340 -0.001 0.000 0.236 164 R C 2.042 178.259 176.300 -0.138 0.000 1.121 164 R CA 2.740 58.714 56.100 -0.210 0.000 0.915 164 R CB -0.210 29.875 30.300 -0.358 0.000 0.856 164 R HN 0.751 nan 8.270 nan 0.000 0.431 165 K N -0.784 119.473 120.400 -0.237 0.000 2.059 165 K HA -0.156 4.164 4.320 -0.001 0.000 0.212 165 K C 2.005 178.667 176.600 0.104 0.000 1.050 165 K CA 2.502 58.769 56.287 -0.034 0.000 0.927 165 K CB -0.398 32.118 32.500 0.028 0.000 0.714 165 K HN 0.337 nan 8.250 nan 0.000 0.447 166 T N -0.347 114.321 114.554 0.191 0.000 2.788 166 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 166 T C 1.781 176.596 174.700 0.191 0.000 1.044 166 T CA 1.514 63.730 62.100 0.194 0.000 1.139 166 T CB -0.213 68.791 68.868 0.227 0.000 0.867 166 T HN 0.236 nan 8.240 nan 0.000 0.454 167 R N 0.854 121.441 120.500 0.146 0.000 2.081 167 R HA 0.066 4.405 4.340 -0.001 0.000 0.235 167 R C 2.256 178.615 176.300 0.098 0.000 1.131 167 R CA 1.226 57.394 56.100 0.113 0.000 0.960 167 R CB -0.602 29.745 30.300 0.077 0.000 0.856 167 R HN 0.375 nan 8.270 nan 0.000 0.436 168 I N -0.019 120.604 120.570 0.089 0.000 2.163 168 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 168 I C 2.028 178.202 176.117 0.095 0.000 1.085 168 I CA 1.418 62.762 61.300 0.074 0.000 1.347 168 I CB -0.341 37.693 38.000 0.056 0.000 1.044 168 I HN 0.204 nan 8.210 nan 0.000 0.408 169 F N 1.602 121.550 119.950 -0.003 0.000 2.134 169 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 169 F C 2.242 178.033 175.800 -0.016 0.000 1.097 169 F CA 1.677 59.670 58.000 -0.012 0.000 1.264 169 F CB -0.204 38.783 39.000 -0.022 0.000 1.001 169 F HN -0.084 nan 8.300 nan 0.000 0.479 170 I N -0.091 120.502 120.570 0.038 0.000 2.493 170 I HA -0.195 3.974 4.170 -0.001 0.000 0.254 170 I C 1.604 177.664 176.117 -0.094 0.000 1.160 170 I CA 1.355 62.618 61.300 -0.060 0.000 1.445 170 I CB -0.453 37.578 38.000 0.051 0.000 1.086 170 I HN 0.226 nan 8.210 nan 0.000 0.433 171 E N -0.383 119.787 120.200 -0.050 0.000 2.476 171 E HA -0.027 4.322 4.350 -0.001 0.000 0.199 171 E C 1.683 178.250 176.600 -0.055 0.000 1.021 171 E CA 0.853 57.233 56.400 -0.033 0.000 0.907 171 E CB 0.414 30.124 29.700 0.017 0.000 0.974 171 E HN 0.524 nan 8.360 nan 0.000 0.489 172 T N -2.417 112.078 114.554 -0.099 0.000 3.057 172 T HA 0.133 4.482 4.350 -0.001 0.000 0.254 172 T C 1.620 176.231 174.700 -0.149 0.000 0.965 172 T CA -0.211 61.836 62.100 -0.089 0.000 0.978 172 T CB 0.193 69.035 68.868 -0.044 0.000 1.169 172 T HN -0.101 nan 8.240 nan 0.000 0.489 173 I N 1.512 121.907 120.570 -0.292 0.000 2.512 173 I HA 0.299 4.469 4.170 -0.001 0.000 0.247 173 I C 2.532 178.422 176.117 -0.380 0.000 1.094 173 I CA 0.426 61.506 61.300 -0.367 0.000 1.427 173 I CB -1.302 36.332 38.000 -0.611 0.000 1.149 173 I HN 0.211 nan 8.210 nan 0.000 0.438 174 L N 1.761 122.663 121.223 -0.536 0.000 2.081 174 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 174 L C -0.230 176.538 176.870 -0.170 0.000 1.080 174 L CA 1.760 56.398 54.840 -0.337 0.000 0.754 174 L CB -2.079 39.797 42.059 -0.305 0.000 0.893 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 P HA -0.188 nan 4.420 nan 0.000 0.219 175 P C 1.037 178.302 177.300 -0.059 0.000 1.146 175 P CA 1.309 64.365 63.100 -0.074 0.000 0.808 175 P CB -0.153 31.512 31.700 -0.058 0.000 0.779 176 K N -0.749 119.605 120.400 -0.077 0.000 2.519 176 K HA -0.001 4.318 4.320 -0.001 0.000 0.196 176 K C 1.477 178.055 176.600 -0.037 0.000 1.041 176 K CA 0.953 57.209 56.287 -0.052 0.000 0.954 176 K CB -0.384 32.081 32.500 -0.058 0.000 0.774 176 K HN 0.306 nan 8.250 nan 0.000 0.480 177 M N -1.055 118.520 119.600 -0.041 0.000 2.502 177 M HA 0.194 4.673 4.480 -0.001 0.000 0.351 177 M C 0.592 176.887 176.300 -0.009 0.000 1.118 177 M CA -0.033 55.255 55.300 -0.021 0.000 0.952 177 M CB 1.550 34.137 32.600 -0.022 0.000 1.424 177 M HN 0.230 nan 8.290 nan 0.000 0.529 178 G N 1.741 110.535 108.800 -0.009 0.000 2.162 178 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 178 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 178 G C 0.101 175.012 174.900 0.018 0.000 0.976 178 G CA -0.155 44.950 45.100 0.008 0.000 0.655 178 G HN 0.503 nan 8.290 nan 0.000 0.533 179 I N 1.823 122.392 120.570 -0.001 0.000 2.436 179 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 179 I C 0.891 177.008 176.117 -0.000 0.000 1.083 179 I CA 0.529 61.830 61.300 0.001 0.000 1.372 179 I CB 1.174 39.157 38.000 -0.029 0.000 1.408 179 I HN 0.150 nan 8.210 nan 0.000 0.516 180 T N 5.624 120.203 114.554 0.041 0.000 2.888 180 T HA 0.779 5.129 4.350 -0.001 0.000 0.284 180 T C -0.462 174.163 174.700 -0.124 0.000 1.017 180 T CA -0.503 61.630 62.100 0.055 0.000 1.022 180 T CB 1.274 70.255 68.868 0.188 0.000 1.013 180 T HN 0.642 nan 8.240 nan 0.000 0.465 181 A N 2.605 125.353 122.820 -0.121 0.000 2.354 181 A HA 0.790 5.109 4.320 -0.001 0.000 0.321 181 A C -0.218 177.320 177.584 -0.076 0.000 1.125 181 A CA -0.684 51.204 52.037 -0.248 0.000 0.799 181 A CB 1.633 20.582 19.000 -0.084 0.000 1.293 181 A HN 0.766 nan 8.150 nan 0.000 0.452 182 T N 1.098 115.620 114.554 -0.053 0.000 2.847 182 T HA 0.471 4.821 4.350 -0.001 0.000 0.291 182 T C -1.074 173.710 174.700 0.140 0.000 0.998 182 T CA -0.168 62.030 62.100 0.165 0.000 0.967 182 T CB 0.931 70.022 68.868 0.372 0.000 0.954 182 T HN 0.444 nan 8.240 nan 0.000 0.441 183 V N 6.653 126.648 119.914 0.135 0.000 2.333 183 V HA 0.512 4.631 4.120 -0.001 0.000 0.274 183 V C 0.462 176.640 176.094 0.141 0.000 1.028 183 V CA -0.653 61.729 62.300 0.137 0.000 0.851 183 V CB 0.284 32.184 31.823 0.129 0.000 1.000 183 V HN 0.779 nan 8.190 nan 0.000 0.456 184 I N 1.163 121.823 120.570 0.150 0.000 3.474 184 I HA 0.738 4.907 4.170 -0.001 0.000 0.294 184 I C -0.209 175.980 176.117 0.121 0.000 1.185 184 I CA -0.911 60.467 61.300 0.130 0.000 1.003 184 I CB 1.803 39.876 38.000 0.121 0.000 1.327 184 I HN 0.500 nan 8.210 nan 0.000 0.541 185 D N 1.070 121.531 120.400 0.101 0.000 2.255 185 D HA 0.354 4.994 4.640 -0.001 0.000 0.249 185 D C -1.909 174.446 176.300 0.092 0.000 1.078 185 D CA -1.917 52.136 54.000 0.088 0.000 0.896 185 D CB 1.727 42.569 40.800 0.070 0.000 1.194 185 D HN 0.263 nan 8.370 nan 0.000 0.429 186 P HA -0.197 nan 4.420 nan 0.000 0.216 186 P C 0.641 177.989 177.300 0.080 0.000 1.154 186 P CA 1.714 64.871 63.100 0.094 0.000 0.865 186 P CB 0.070 31.813 31.700 0.073 0.000 0.789 187 A N -0.698 122.156 122.820 0.056 0.000 1.898 187 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 187 A C 1.382 178.988 177.584 0.037 0.000 1.183 187 A CA 0.739 52.803 52.037 0.044 0.000 0.622 187 A CB -1.411 17.611 19.000 0.037 0.000 0.824 187 A HN 0.080 nan 8.150 nan 0.000 0.444 188 D N 0.892 121.315 120.400 0.037 0.000 2.501 188 D HA 0.068 4.708 4.640 -0.001 0.000 0.268 188 D C 0.943 177.246 176.300 0.005 0.000 1.361 188 D CA 0.233 54.248 54.000 0.026 0.000 1.258 188 D CB 0.140 40.961 40.800 0.035 0.000 1.136 188 D HN 0.060 nan 8.370 nan 0.000 0.528 189 V N 3.203 123.113 119.914 -0.007 0.000 3.041 189 V HA -0.035 4.084 4.120 -0.001 0.000 0.260 189 V C 2.350 178.421 176.094 -0.039 0.000 1.105 189 V CA 1.486 63.762 62.300 -0.040 0.000 1.125 189 V CB 0.036 31.839 31.823 -0.033 0.000 0.730 189 V HN 0.600 nan 8.190 nan 0.000 0.479 190 G N 0.091 108.882 108.800 -0.016 0.000 2.394 190 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.214 190 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.214 190 G C 1.787 176.680 174.900 -0.011 0.000 1.176 190 G CA 0.902 45.995 45.100 -0.012 0.000 0.786 190 G HN 0.552 nan 8.290 nan 0.000 0.533 191 A N 0.624 123.444 122.820 -0.000 0.000 1.883 191 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 191 A C 2.362 179.944 177.584 -0.003 0.000 1.186 191 A CA 1.822 53.867 52.037 0.013 0.000 0.624 191 A CB -0.601 18.420 19.000 0.034 0.000 0.822 191 A HN 0.456 nan 8.150 nan 0.000 0.444 192 L N -0.099 121.099 121.223 -0.042 0.000 1.944 192 L HA -0.238 4.101 4.340 -0.001 0.000 0.218 192 L C 2.275 179.098 176.870 -0.079 0.000 1.075 192 L CA 2.877 57.652 54.840 -0.108 0.000 0.767 192 L CB -0.969 40.951 42.059 -0.232 0.000 0.890 192 L HN 0.586 nan 8.230 nan 0.000 0.434 193 E N -1.019 119.138 120.200 -0.072 0.000 2.086 193 E HA -0.312 4.037 4.350 -0.001 0.000 0.200 193 E C 2.117 178.703 176.600 -0.023 0.000 1.012 193 E CA 1.963 58.335 56.400 -0.047 0.000 0.812 193 E CB -0.405 29.273 29.700 -0.037 0.000 0.743 193 E HN 0.447 nan 8.360 nan 0.000 0.453 194 L N 0.801 122.016 121.223 -0.014 0.000 1.933 194 L HA -0.225 4.114 4.340 -0.001 0.000 0.220 194 L C 2.254 179.125 176.870 0.002 0.000 1.078 194 L CA 2.672 57.510 54.840 -0.003 0.000 0.773 194 L CB -1.181 40.880 42.059 0.005 0.000 0.890 194 L HN 0.145 nan 8.230 nan 0.000 0.434 195 A N -0.685 122.145 122.820 0.016 0.000 1.917 195 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 195 A C 2.239 179.837 177.584 0.024 0.000 1.182 195 A CA 2.097 54.153 52.037 0.031 0.000 0.633 195 A CB -1.242 17.812 19.000 0.091 0.000 0.819 195 A HN 0.566 nan 8.150 nan 0.000 0.448 196 L N 0.198 121.434 121.223 0.022 0.000 2.349 196 L HA -0.125 4.215 4.340 -0.001 0.000 0.220 196 L C 1.649 178.525 176.870 0.010 0.000 1.130 196 L CA 1.785 56.637 54.840 0.021 0.000 0.791 196 L CB -0.893 41.159 42.059 -0.013 0.000 0.918 196 L HN 0.424 nan 8.230 nan 0.000 0.444 197 N N -1.359 117.340 118.700 -0.001 0.000 2.439 197 N HA -0.063 4.677 4.740 -0.001 0.000 0.176 197 N C 1.518 177.020 175.510 -0.013 0.000 1.029 197 N CA 0.931 53.978 53.050 -0.005 0.000 0.886 197 N CB 0.328 38.812 38.487 -0.006 0.000 1.057 197 N HN 0.632 nan 8.380 nan 0.000 0.437 198 Q N 1.108 120.895 119.800 -0.022 0.000 1.961 198 Q HA 0.046 4.385 4.340 -0.001 0.000 0.197 198 Q C -0.017 175.945 176.000 -0.063 0.000 0.977 198 Q CA 0.743 56.524 55.803 -0.036 0.000 0.830 198 Q CB -0.426 28.290 28.738 -0.036 0.000 0.896 198 Q HN -0.067 nan 8.270 nan 0.000 0.437 199 K N 2.100 122.431 120.400 -0.115 0.000 2.258 199 K HA 0.183 4.502 4.320 -0.001 0.000 0.284 199 K C -0.788 175.736 176.600 -0.127 0.000 1.051 199 K CA -0.375 55.786 56.287 -0.209 0.000 0.923 199 K CB 1.272 33.455 32.500 -0.529 0.000 1.046 199 K HN 0.033 nan 8.250 nan 0.000 0.474 200 K N 2.943 123.305 120.400 -0.063 0.000 2.319 200 K HA -0.001 4.318 4.320 -0.001 0.000 0.277 200 K C -0.702 175.951 176.600 0.089 0.000 1.111 200 K CA -0.092 56.204 56.287 0.016 0.000 1.093 200 K CB -0.003 32.511 32.500 0.023 0.000 0.910 200 K HN 0.324 nan 8.250 nan 0.000 0.452 201 V N 5.551 125.543 119.914 0.130 0.000 2.530 201 V HA 0.018 4.138 4.120 -0.001 0.000 0.282 201 V C 0.860 177.052 176.094 0.164 0.000 1.048 201 V CA -0.156 62.274 62.300 0.217 0.000 0.997 201 V CB 1.203 33.159 31.823 0.221 0.000 0.987 201 V HN 0.902 nan 8.190 nan 0.000 0.477 202 N N 3.182 121.981 118.700 0.165 0.000 2.387 202 N HA 0.303 5.042 4.740 -0.001 0.000 0.176 202 N C -0.114 175.475 175.510 0.132 0.000 1.022 202 N CA 0.292 53.416 53.050 0.124 0.000 0.883 202 N CB 0.459 39.007 38.487 0.102 0.000 1.019 202 N HN 0.620 nan 8.380 nan 0.000 0.435 203 L N -1.137 120.181 121.223 0.159 0.000 2.591 203 L HA 0.425 4.764 4.340 -0.001 0.000 0.257 203 L C -2.025 175.000 176.870 0.259 0.000 0.935 203 L CA -0.907 54.046 54.840 0.189 0.000 0.873 203 L CB 1.297 43.439 42.059 0.139 0.000 1.397 203 L HN -0.148 nan 8.230 nan 0.000 0.414 204 F N 5.294 125.322 119.950 0.129 0.000 2.388 204 F HA 0.617 5.143 4.527 -0.001 0.000 0.358 204 F C -1.534 174.363 175.800 0.161 0.000 1.122 204 F CA -1.018 57.054 58.000 0.120 0.000 1.056 204 F CB 1.233 40.281 39.000 0.079 0.000 1.155 204 F HN 0.411 nan 8.300 nan 0.000 0.461 205 F N 6.060 125.702 119.950 -0.513 0.000 2.467 205 F HA 0.659 5.185 4.527 -0.001 0.000 0.336 205 F C -0.813 174.605 175.800 -0.637 0.000 1.123 205 F CA -0.157 57.562 58.000 -0.469 0.000 0.964 205 F CB 1.480 40.365 39.000 -0.191 0.000 1.136 205 F HN 0.549 nan 8.300 nan 0.000 0.447 206 T N 5.365 119.023 114.554 -1.493 0.000 2.885 206 T HA 0.326 4.675 4.350 -0.001 0.000 0.322 206 T C -1.476 172.707 174.700 -0.861 0.000 1.387 206 T CA -0.761 60.676 62.100 -1.105 0.000 1.041 206 T CB 1.286 69.705 68.868 -0.748 0.000 1.287 206 T HN 0.763 nan 8.240 nan 0.000 0.491 207 E N 1.177 121.056 120.200 -0.534 0.000 2.250 207 E HA 0.675 5.024 4.350 -0.001 0.000 0.269 207 E C -0.838 175.684 176.600 -0.130 0.000 1.018 207 E CA -0.980 55.259 56.400 -0.267 0.000 0.873 207 E CB 1.796 31.443 29.700 -0.087 0.000 1.134 207 E HN 0.474 nan 8.360 nan 0.000 0.403 208 S N 1.661 117.331 115.700 -0.050 0.000 2.511 208 S HA 0.279 4.749 4.470 -0.001 0.000 0.283 208 S C -2.898 171.715 174.600 0.021 0.000 1.078 208 S CA -1.034 57.155 58.200 -0.018 0.000 0.994 208 S CB 0.989 64.171 63.200 -0.031 0.000 1.171 208 S HN 0.288 nan 8.310 nan 0.000 0.444 209 P HA 0.243 nan 4.420 nan 0.000 0.271 209 P C -0.073 177.193 177.300 -0.056 0.000 1.238 209 P CA 0.003 63.073 63.100 -0.051 0.000 0.794 209 P CB 0.437 32.047 31.700 -0.149 0.000 0.959 210 T N 0.515 114.996 114.554 -0.121 0.000 2.936 210 T HA 0.360 4.709 4.350 -0.001 0.000 0.282 210 T C -0.173 174.377 174.700 -0.250 0.000 1.003 210 T CA -0.314 61.738 62.100 -0.080 0.000 1.005 210 T CB 0.258 69.121 68.868 -0.009 0.000 1.097 210 T HN 0.347 nan 8.240 nan 0.000 0.532 211 N N 1.116 119.777 118.700 -0.064 0.000 2.362 211 N HA 0.476 5.215 4.740 -0.001 0.000 0.298 211 N C -2.072 173.336 175.510 -0.169 0.000 1.048 211 N CA -1.932 51.062 53.050 -0.094 0.000 0.858 211 N CB 1.856 40.562 38.487 0.364 0.000 1.218 211 N HN 0.191 nan 8.380 nan 0.000 0.488 212 P HA 0.207 nan 4.420 nan 0.000 0.275 212 P C -0.146 176.793 177.300 -0.602 0.000 1.310 212 P CA 0.140 62.930 63.100 -0.517 0.000 0.904 212 P CB 0.143 31.508 31.700 -0.557 0.000 1.381 213 F N 0.263 120.053 119.950 -0.266 0.000 2.797 213 F HA 0.272 4.798 4.527 -0.001 0.000 0.302 213 F C 1.372 177.148 175.800 -0.041 0.000 1.130 213 F CA -0.337 57.492 58.000 -0.285 0.000 1.387 213 F CB -0.865 37.951 39.000 -0.306 0.000 1.107 213 F HN -0.296 nan 8.300 nan 0.000 0.577 214 L N -0.109 121.072 121.223 -0.069 0.000 3.737 214 L HA -0.299 4.040 4.340 -0.001 0.000 0.418 214 L C 0.375 177.277 176.870 0.054 0.000 1.216 214 L CA 0.005 54.760 54.840 -0.142 0.000 0.915 214 L CB -1.480 40.460 42.059 -0.199 0.000 1.834 214 L HN 0.072 nan 8.230 nan 0.000 0.943 215 R N -0.212 120.382 120.500 0.155 0.000 2.590 215 R HA 0.333 4.672 4.340 -0.001 0.000 0.274 215 R C 0.156 176.522 176.300 0.109 0.000 1.061 215 R CA 0.008 56.232 56.100 0.208 0.000 1.081 215 R CB 0.568 30.948 30.300 0.132 0.000 0.984 215 R HN 0.238 nan 8.270 nan 0.000 0.448 216 C N 1.420 120.795 119.300 0.125 0.000 2.470 216 C HA 0.653 5.112 4.460 -0.001 0.000 0.341 216 C C 0.257 175.264 174.990 0.030 0.000 1.190 216 C CA -0.721 58.322 59.018 0.043 0.000 1.904 216 C CB 1.936 29.685 27.740 0.014 0.000 2.354 216 C HN 0.460 nan 8.230 nan 0.000 0.509 217 V N 1.338 121.266 119.914 0.023 0.000 2.604 217 V HA 0.296 4.415 4.120 -0.001 0.000 0.305 217 V C -0.416 175.694 176.094 0.026 0.000 1.043 217 V CA -0.176 62.151 62.300 0.044 0.000 0.888 217 V CB 1.913 33.792 31.823 0.093 0.000 0.995 217 V HN 0.890 nan 8.190 nan 0.000 0.429 218 D N 3.962 124.375 120.400 0.021 0.000 2.441 218 D HA 0.160 4.799 4.640 -0.001 0.000 0.243 218 D C 1.241 177.550 176.300 0.016 0.000 1.257 218 D CA 0.252 54.258 54.000 0.010 0.000 1.027 218 D CB 0.411 41.217 40.800 0.010 0.000 1.084 218 D HN 0.477 nan 8.370 nan 0.000 0.514 219 I N 1.817 122.398 120.570 0.019 0.000 2.145 219 I HA -0.305 3.864 4.170 -0.001 0.000 0.244 219 I C 2.338 178.452 176.117 -0.004 0.000 1.075 219 I CA 1.215 62.528 61.300 0.021 0.000 1.332 219 I CB -0.053 37.956 38.000 0.014 0.000 1.033 219 I HN 0.441 nan 8.210 nan 0.000 0.410 220 E N 0.591 120.786 120.200 -0.009 0.000 2.051 220 E HA -0.262 4.088 4.350 -0.001 0.000 0.192 220 E C 2.176 178.752 176.600 -0.040 0.000 0.991 220 E CA 1.315 57.702 56.400 -0.022 0.000 0.799 220 E CB -0.018 29.677 29.700 -0.008 0.000 0.748 220 E HN 0.329 nan 8.360 nan 0.000 0.449 221 L N 0.422 121.627 121.223 -0.029 0.000 1.988 221 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 221 L C 2.334 179.161 176.870 -0.072 0.000 1.071 221 L CA 1.397 56.213 54.840 -0.039 0.000 0.744 221 L CB -0.810 41.236 42.059 -0.022 0.000 0.893 221 L HN -0.006 nan 8.230 nan 0.000 0.433 222 V N -0.499 119.371 119.914 -0.073 0.000 2.324 222 V HA -0.330 3.789 4.120 -0.001 0.000 0.250 222 V C 2.693 178.701 176.094 -0.143 0.000 1.060 222 V CA 2.080 64.305 62.300 -0.124 0.000 1.042 222 V CB -0.506 31.282 31.823 -0.058 0.000 0.650 222 V HN 0.594 nan 8.190 nan 0.000 0.450 223 S N -1.269 114.347 115.700 -0.141 0.000 2.382 223 S HA -0.226 4.244 4.470 -0.001 0.000 0.228 223 S C 1.982 176.315 174.600 -0.445 0.000 1.027 223 S CA 1.686 59.693 58.200 -0.323 0.000 0.991 223 S CB -0.206 62.834 63.200 -0.266 0.000 0.823 223 S HN 0.539 nan 8.310 nan 0.000 0.469 224 K N 0.965 121.235 120.400 -0.218 0.000 2.025 224 K HA 0.055 4.375 4.320 -0.001 0.000 0.207 224 K C 1.935 178.486 176.600 -0.083 0.000 1.049 224 K CA 0.963 57.173 56.287 -0.127 0.000 0.933 224 K CB -0.234 32.227 32.500 -0.063 0.000 0.714 224 K HN 0.259 nan 8.250 nan 0.000 0.438 225 L N 0.192 121.361 121.223 -0.090 0.000 1.989 225 L HA -0.303 4.036 4.340 -0.001 0.000 0.211 225 L C 2.593 179.442 176.870 -0.035 0.000 1.071 225 L CA 1.285 56.087 54.840 -0.063 0.000 0.749 225 L CB -0.978 41.024 42.059 -0.095 0.000 0.890 225 L HN 0.339 nan 8.230 nan 0.000 0.431 226 C N -0.438 118.828 119.300 -0.056 0.000 2.386 226 C HA -0.222 4.238 4.460 -0.001 0.000 0.279 226 C C 2.644 177.733 174.990 0.164 0.000 1.208 226 C CA 0.981 60.025 59.018 0.043 0.000 1.747 226 C CB -1.441 26.345 27.740 0.077 0.000 2.046 226 C HN 0.510 nan 8.230 nan 0.000 0.453 227 H N -0.290 118.798 119.070 0.030 0.000 2.492 227 H HA -0.175 4.381 4.556 -0.001 0.000 0.296 227 H C 2.261 177.602 175.328 0.022 0.000 1.095 227 H CA 1.182 57.248 56.048 0.031 0.000 1.281 227 H CB -0.090 29.691 29.762 0.030 0.000 1.374 227 H HN 0.645 nan 8.280 nan 0.000 0.545 228 E N 0.934 121.214 120.200 0.132 0.000 2.072 228 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 228 E C 1.206 177.842 176.600 0.060 0.000 0.985 228 E CA 0.714 57.157 56.400 0.073 0.000 0.801 228 E CB 0.330 30.052 29.700 0.037 0.000 0.750 228 E HN 0.244 nan 8.360 nan 0.000 0.452 229 K N -0.652 119.784 120.400 0.061 0.000 2.446 229 K HA 0.126 4.445 4.320 -0.001 0.000 0.203 229 K C 0.782 177.421 176.600 0.064 0.000 1.027 229 K CA 0.647 56.964 56.287 0.051 0.000 1.166 229 K CB 1.037 33.562 32.500 0.041 0.000 0.869 229 K HN 0.301 nan 8.250 nan 0.000 0.504 230 G N 1.277 110.123 108.800 0.077 0.000 2.184 230 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.264 230 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.264 230 G C 0.458 175.409 174.900 0.086 0.000 0.975 230 G CA 0.430 45.569 45.100 0.065 0.000 0.642 230 G HN 0.558 nan 8.290 nan 0.000 0.536 231 A N -0.233 122.665 122.820 0.129 0.000 2.406 231 A HA 0.688 5.007 4.320 -0.001 0.000 0.243 231 A C 0.587 178.298 177.584 0.213 0.000 1.082 231 A CA 0.137 52.270 52.037 0.160 0.000 0.786 231 A CB 0.446 19.549 19.000 0.170 0.000 1.029 231 A HN 0.828 nan 8.150 nan 0.000 0.495 232 L N 1.307 122.648 121.223 0.196 0.000 2.334 232 L HA 0.505 4.845 4.340 -0.001 0.000 0.275 232 L C -0.821 176.212 176.870 0.270 0.000 1.036 232 L CA -0.721 54.238 54.840 0.199 0.000 0.807 232 L CB 1.817 43.951 42.059 0.125 0.000 1.231 232 L HN 0.440 nan 8.230 nan 0.000 0.438 233 V N 2.036 122.131 119.914 0.300 0.000 2.409 233 V HA 0.294 4.414 4.120 -0.001 0.000 0.291 233 V C -0.540 175.659 176.094 0.175 0.000 1.020 233 V CA -0.604 61.859 62.300 0.271 0.000 0.848 233 V CB 1.728 33.704 31.823 0.254 0.000 0.990 233 V HN 0.849 nan 8.190 nan 0.000 0.430 234 C N 7.597 126.967 119.300 0.117 0.000 2.364 234 C HA 0.706 5.165 4.460 -0.001 0.000 0.324 234 C C -0.764 174.198 174.990 -0.048 0.000 1.234 234 C CA -0.461 58.614 59.018 0.095 0.000 1.417 234 C CB -0.081 27.790 27.740 0.218 0.000 2.101 234 C HN 0.735 nan 8.230 nan 0.000 0.466 235 I N 5.293 125.824 120.570 -0.065 0.000 2.378 235 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 235 I C -0.105 175.908 176.117 -0.173 0.000 0.992 235 I CA 0.096 61.295 61.300 -0.168 0.000 1.154 235 I CB 1.602 39.543 38.000 -0.098 0.000 1.315 235 I HN 0.687 nan 8.210 nan 0.000 0.448 236 D N 5.221 125.475 120.400 -0.243 0.000 2.468 236 D HA 0.238 4.878 4.640 -0.001 0.000 0.218 236 D C 1.099 177.287 176.300 -0.186 0.000 1.155 236 D CA -0.195 53.695 54.000 -0.184 0.000 0.924 236 D CB 0.840 41.573 40.800 -0.113 0.000 1.029 236 D HN 0.738 nan 8.370 nan 0.000 0.515 237 G N 2.602 111.190 108.800 -0.352 0.000 3.332 237 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.242 237 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.242 237 G C 1.362 176.266 174.900 0.006 0.000 1.276 237 G CA 0.004 44.986 45.100 -0.198 0.000 0.988 237 G HN 0.445 nan 8.290 nan 0.000 0.517 238 T N 1.032 115.609 114.554 0.038 0.000 2.592 238 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 238 T C 1.869 176.777 174.700 0.347 0.000 1.060 238 T CA 1.415 63.648 62.100 0.221 0.000 1.167 238 T CB -0.330 68.571 68.868 0.054 0.000 0.863 238 T HN 0.328 nan 8.240 nan 0.000 0.431 239 F N 1.168 121.304 119.950 0.310 0.000 2.234 239 F HA 0.105 4.632 4.527 -0.001 0.000 0.299 239 F C 2.499 178.345 175.800 0.077 0.000 1.087 239 F CA 0.664 58.842 58.000 0.297 0.000 1.340 239 F CB -0.657 38.420 39.000 0.128 0.000 1.031 239 F HN 0.147 nan 8.300 nan 0.000 0.500 240 A N -1.208 121.748 122.820 0.226 0.000 1.832 240 A HA 0.116 4.435 4.320 -0.001 0.000 0.214 240 A C 0.873 178.441 177.584 -0.027 0.000 1.204 240 A CA 1.651 53.727 52.037 0.066 0.000 0.606 240 A CB -0.685 18.355 19.000 0.066 0.000 0.849 240 A HN 0.264 nan 8.150 nan 0.000 0.445 241 T N -2.132 112.480 114.554 0.097 0.000 0.541 241 T HA -0.051 4.299 4.350 -0.001 0.000 0.774 241 T C -2.739 171.984 174.700 0.037 0.000 0.992 241 T CA 0.076 62.186 62.100 0.016 0.000 4.077 241 T CB -0.450 68.313 68.868 -0.175 0.000 2.303 241 T HN 0.216 nan 8.240 nan 0.000 0.398 242 P HA 0.113 nan 4.420 nan 0.000 0.239 242 P C 1.220 178.502 177.300 -0.031 0.000 1.184 242 P CA 0.663 63.754 63.100 -0.015 0.000 0.760 242 P CB 0.037 31.682 31.700 -0.091 0.000 0.884 243 L N -1.159 120.034 121.223 -0.050 0.000 2.357 243 L HA 0.155 4.495 4.340 -0.001 0.000 0.211 243 L C 1.721 178.549 176.870 -0.069 0.000 1.075 243 L CA 0.560 55.368 54.840 -0.053 0.000 0.830 243 L CB -0.509 41.520 42.059 -0.049 0.000 0.996 243 L HN -0.095 nan 8.230 nan 0.000 0.467 244 N N 0.464 119.112 118.700 -0.086 0.000 2.412 244 N HA -0.006 4.733 4.740 -0.001 0.000 0.184 244 N C 0.088 175.539 175.510 -0.098 0.000 1.101 244 N CA 0.244 53.220 53.050 -0.124 0.000 0.881 244 N CB 0.422 38.815 38.487 -0.156 0.000 0.969 244 N HN 0.497 nan 8.380 nan 0.000 0.459 245 Q N -1.257 118.514 119.800 -0.048 0.000 2.666 245 Q HA 0.215 4.555 4.340 -0.001 0.000 0.276 245 Q C -1.825 174.177 176.000 0.003 0.000 0.952 245 Q CA -0.855 54.931 55.803 -0.028 0.000 0.850 245 Q CB 0.972 29.696 28.738 -0.023 0.000 1.512 245 Q HN -0.245 nan 8.270 nan 0.000 0.395 246 K N 1.539 121.941 120.400 0.004 0.000 2.562 246 K HA 0.403 4.723 4.320 -0.001 0.000 0.206 246 K C 0.378 176.991 176.600 0.022 0.000 1.033 246 K CA 0.252 56.550 56.287 0.018 0.000 1.029 246 K CB 1.415 33.921 32.500 0.010 0.000 1.393 246 K HN 0.729 nan 8.250 nan 0.000 0.539 247 A N 2.300 125.136 122.820 0.027 0.000 1.997 247 A HA -0.176 4.144 4.320 -0.001 0.000 0.221 247 A C 1.937 179.539 177.584 0.030 0.000 1.172 247 A CA 1.394 53.443 52.037 0.019 0.000 0.645 247 A CB -0.368 18.634 19.000 0.004 0.000 0.813 247 A HN 0.584 nan 8.150 nan 0.000 0.454 248 L N -1.288 119.958 121.223 0.038 0.000 2.027 248 L HA -0.179 4.161 4.340 -0.001 0.000 0.206 248 L C 3.140 180.035 176.870 0.041 0.000 1.074 248 L CA 1.111 55.978 54.840 0.045 0.000 0.745 248 L CB -0.633 41.452 42.059 0.044 0.000 0.898 248 L HN 0.467 nan 8.230 nan 0.000 0.433 249 A N 0.183 123.021 122.820 0.030 0.000 1.933 249 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 249 A C 2.083 179.681 177.584 0.023 0.000 1.175 249 A CA 1.233 53.285 52.037 0.025 0.000 0.628 249 A CB -0.665 18.345 19.000 0.016 0.000 0.814 249 A HN 0.416 nan 8.150 nan 0.000 0.444 250 L N -1.600 119.635 121.223 0.020 0.000 2.622 250 L HA 0.119 4.458 4.340 -0.001 0.000 0.233 250 L C 1.793 178.671 176.870 0.014 0.000 1.156 250 L CA 0.666 55.514 54.840 0.013 0.000 0.866 250 L CB -0.458 41.605 42.059 0.008 0.000 0.980 250 L HN 0.630 nan 8.230 nan 0.000 0.448 251 G N -0.762 108.058 108.800 0.033 0.000 2.316 251 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.203 251 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.203 251 G C 0.493 175.445 174.900 0.087 0.000 0.999 251 G CA -0.205 44.923 45.100 0.047 0.000 0.649 251 G HN 0.440 nan 8.290 nan 0.000 0.489 252 A N 0.817 123.677 122.820 0.067 0.000 2.555 252 A HA 0.442 4.762 4.320 -0.001 0.000 0.233 252 A C 1.215 178.884 177.584 0.142 0.000 1.060 252 A CA 1.218 53.316 52.037 0.102 0.000 0.759 252 A CB 0.154 19.192 19.000 0.062 0.000 0.995 252 A HN 0.327 nan 8.150 nan 0.000 0.506 253 D N 0.543 121.053 120.400 0.183 0.000 2.137 253 D HA 0.076 4.715 4.640 -0.001 0.000 0.202 253 D C 0.057 176.407 176.300 0.084 0.000 0.970 253 D CA 1.241 55.321 54.000 0.133 0.000 0.837 253 D CB 0.075 40.948 40.800 0.123 0.000 0.981 253 D HN 0.458 nan 8.370 nan 0.000 0.475 254 L N 0.601 121.874 121.223 0.083 0.000 2.408 254 L HA 0.414 4.754 4.340 -0.001 0.000 0.268 254 L C -0.829 176.067 176.870 0.043 0.000 0.986 254 L CA -0.802 54.073 54.840 0.059 0.000 0.820 254 L CB 3.360 45.454 42.059 0.058 0.000 1.303 254 L HN -0.284 nan 8.230 nan 0.000 0.411 255 V N 4.725 124.656 119.914 0.027 0.000 2.487 255 V HA 0.733 4.852 4.120 -0.001 0.000 0.298 255 V C -1.205 174.871 176.094 -0.031 0.000 1.028 255 V CA -0.491 61.797 62.300 -0.020 0.000 0.860 255 V CB 1.908 33.731 31.823 0.000 0.000 0.991 255 V HN 0.605 nan 8.190 nan 0.000 0.427 256 L N 5.565 126.723 121.223 -0.109 0.000 2.370 256 L HA 0.815 5.154 4.340 -0.001 0.000 0.266 256 L C -0.772 175.952 176.870 -0.243 0.000 1.002 256 L CA 0.031 54.827 54.840 -0.074 0.000 0.818 256 L CB 2.251 44.310 42.059 0.001 0.000 1.325 256 L HN 0.733 nan 8.230 nan 0.000 0.418 257 H N 0.791 119.856 119.070 -0.009 0.000 2.907 257 H HA 0.503 5.058 4.556 -0.001 0.000 0.361 257 H C -1.030 174.261 175.328 -0.062 0.000 1.194 257 H CA -0.600 55.436 56.048 -0.021 0.000 1.152 257 H CB 2.278 32.034 29.762 -0.010 0.000 1.867 257 H HN 0.727 nan 8.280 nan 0.000 0.561 258 S N 0.668 116.399 115.700 0.053 0.000 2.426 258 S HA 0.347 4.816 4.470 -0.001 0.000 0.236 258 S C 1.052 175.607 174.600 -0.075 0.000 1.368 258 S CA -0.190 57.966 58.200 -0.074 0.000 1.154 258 S CB -0.095 62.991 63.200 -0.190 0.000 1.037 258 S HN 0.715 nan 8.310 nan 0.000 0.481 259 A N 3.433 126.225 122.820 -0.047 0.000 2.194 259 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 259 A C 1.983 179.504 177.584 -0.105 0.000 1.162 259 A CA 2.013 54.012 52.037 -0.063 0.000 0.674 259 A CB -1.119 17.846 19.000 -0.059 0.000 0.789 259 A HN 0.761 nan 8.150 nan 0.000 0.470 260 T N -0.051 114.412 114.554 -0.151 0.000 2.929 260 T HA -0.102 4.248 4.350 -0.001 0.000 0.271 260 T C 1.711 176.248 174.700 -0.273 0.000 1.085 260 T CA 1.484 63.469 62.100 -0.192 0.000 1.125 260 T CB -0.030 68.709 68.868 -0.215 0.000 0.874 260 T HN 0.543 nan 8.240 nan 0.000 0.494 261 K N 0.650 120.843 120.400 -0.345 0.000 2.564 261 K HA 0.242 4.561 4.320 -0.001 0.000 0.204 261 K C 1.786 178.171 176.600 -0.359 0.000 1.073 261 K CA 0.508 56.479 56.287 -0.528 0.000 1.137 261 K CB -1.019 30.992 32.500 -0.815 0.000 1.490 261 K HN 0.222 nan 8.250 nan 0.000 0.466 262 F N 1.940 121.836 119.950 -0.091 0.000 2.187 262 F HA 0.049 4.575 4.527 -0.001 0.000 0.295 262 F C 2.490 178.270 175.800 -0.032 0.000 1.091 262 F CA 0.711 58.702 58.000 -0.015 0.000 1.308 262 F CB -0.698 38.329 39.000 0.045 0.000 1.030 262 F HN -0.019 nan 8.300 nan 0.000 0.487 263 L N -0.371 120.923 121.223 0.118 0.000 1.990 263 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 263 L C 2.716 179.600 176.870 0.023 0.000 1.072 263 L CA 1.770 56.625 54.840 0.025 0.000 0.755 263 L CB -1.532 40.497 42.059 -0.050 0.000 0.889 263 L HN 0.299 nan 8.230 nan 0.000 0.432 264 G N -1.492 107.308 108.800 0.001 0.000 2.394 264 G HA2 0.004 3.964 3.960 -0.001 0.000 0.214 264 G HA3 0.004 3.964 3.960 -0.001 0.000 0.214 264 G C 1.325 176.305 174.900 0.134 0.000 1.176 264 G CA 0.794 45.906 45.100 0.020 0.000 0.786 264 G HN 0.593 nan 8.290 nan 0.000 0.533 265 G N -0.780 108.049 108.800 0.048 0.000 2.186 265 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.266 265 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.266 265 G C 0.634 175.451 174.900 -0.138 0.000 0.982 265 G CA 1.253 46.346 45.100 -0.011 0.000 0.670 265 G HN 0.712 nan 8.290 nan 0.000 0.533 266 H N -0.733 118.299 119.070 -0.064 0.000 2.662 266 H HA 0.297 4.853 4.556 -0.001 0.000 0.268 266 H C 1.271 176.557 175.328 -0.069 0.000 1.152 266 H CA -0.196 55.822 56.048 -0.050 0.000 1.072 266 H CB 0.311 30.050 29.762 -0.038 0.000 1.660 266 H HN 0.271 nan 8.280 nan 0.000 0.584 267 N N 1.679 120.364 118.700 -0.026 0.000 2.693 267 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 267 N C -0.467 175.007 175.510 -0.059 0.000 1.119 267 N CA 1.574 54.578 53.050 -0.077 0.000 0.717 267 N CB -0.941 37.493 38.487 -0.088 0.000 1.071 267 N HN 0.726 nan 8.380 nan 0.000 0.555 268 D N -1.574 118.808 120.400 -0.030 0.000 2.650 268 D HA 0.397 5.036 4.640 -0.001 0.000 0.265 268 D C -0.013 176.258 176.300 -0.048 0.000 1.339 268 D CA -0.538 53.440 54.000 -0.038 0.000 0.816 268 D CB 0.139 40.929 40.800 -0.016 0.000 1.091 268 D HN 0.065 nan 8.370 nan 0.000 0.483 269 V N -0.202 119.675 119.914 -0.062 0.000 3.022 269 V HA 0.292 4.411 4.120 -0.001 0.000 0.272 269 V C -1.993 174.053 176.094 -0.080 0.000 1.584 269 V CA -0.859 61.403 62.300 -0.063 0.000 0.974 269 V CB 1.762 33.552 31.823 -0.054 0.000 1.219 269 V HN 0.155 nan 8.190 nan 0.000 0.450 270 L N 5.098 126.276 121.223 -0.076 0.000 2.344 270 L HA 1.041 5.381 4.340 -0.001 0.000 0.272 270 L C 0.161 176.985 176.870 -0.075 0.000 1.035 270 L CA -0.198 54.590 54.840 -0.087 0.000 0.807 270 L CB 1.623 43.633 42.059 -0.080 0.000 1.237 270 L HN 1.072 nan 8.230 nan 0.000 0.442 271 A N 0.920 123.690 122.820 -0.083 0.000 2.590 271 A HA 0.686 5.006 4.320 -0.001 0.000 0.294 271 A C -0.766 176.773 177.584 -0.074 0.000 1.046 271 A CA -0.095 51.901 52.037 -0.070 0.000 0.684 271 A CB 1.240 20.203 19.000 -0.063 0.000 1.279 271 A HN 0.786 nan 8.150 nan 0.000 0.415 272 G N -0.892 107.867 108.800 -0.068 0.000 2.489 272 G HA2 0.605 4.565 3.960 -0.001 0.000 0.327 272 G HA3 0.605 4.565 3.960 -0.001 0.000 0.327 272 G C -0.958 173.911 174.900 -0.051 0.000 1.189 272 G CA -0.478 44.581 45.100 -0.068 0.000 0.962 272 G HN 1.369 nan 8.290 nan 0.000 0.486 273 C N 0.183 119.469 119.300 -0.024 0.000 2.783 273 C HA 0.743 5.203 4.460 -0.001 0.000 0.312 273 C C -0.901 174.097 174.990 0.014 0.000 1.182 273 C CA -0.511 58.512 59.018 0.009 0.000 1.432 273 C CB 0.383 28.174 27.740 0.085 0.000 1.933 273 C HN 0.596 nan 8.230 nan 0.000 0.473 274 I N 4.213 124.784 120.570 0.003 0.000 2.599 274 I HA 0.288 4.458 4.170 -0.001 0.000 0.285 274 I C -0.385 175.740 176.117 0.013 0.000 1.168 274 I CA 0.221 61.523 61.300 0.003 0.000 1.060 274 I CB 1.786 39.766 38.000 -0.034 0.000 1.249 274 I HN 0.561 nan 8.210 nan 0.000 0.442 275 S N 3.298 119.021 115.700 0.040 0.000 2.578 275 S HA 1.004 5.473 4.470 -0.001 0.000 0.301 275 S C 0.118 174.739 174.600 0.035 0.000 1.091 275 S CA -0.648 57.574 58.200 0.037 0.000 1.032 275 S CB 2.399 65.631 63.200 0.053 0.000 1.064 275 S HN 0.975 nan 8.310 nan 0.000 0.508 276 G N 0.991 109.809 108.800 0.030 0.000 2.336 276 G HA2 0.432 4.392 3.960 -0.001 0.000 0.286 276 G HA3 0.432 4.392 3.960 -0.001 0.000 0.286 276 G C -3.577 171.338 174.900 0.025 0.000 1.269 276 G CA -0.734 44.384 45.100 0.031 0.000 0.873 276 G HN 0.506 nan 8.290 nan 0.000 0.494 277 P HA 0.325 nan 4.420 nan 0.000 0.275 277 P C 1.059 178.368 177.300 0.015 0.000 1.228 277 P CA -0.470 62.641 63.100 0.018 0.000 0.786 277 P CB 1.816 33.525 31.700 0.014 0.000 0.927 278 L N 2.439 123.671 121.223 0.015 0.000 1.971 278 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 278 L C 2.659 179.535 176.870 0.010 0.000 1.072 278 L CA 2.087 56.936 54.840 0.015 0.000 0.758 278 L CB -0.646 41.423 42.059 0.017 0.000 0.889 278 L HN 0.456 nan 8.230 nan 0.000 0.433 279 K N -0.590 119.814 120.400 0.007 0.000 2.144 279 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 279 K C 2.000 178.601 176.600 0.002 0.000 1.047 279 K CA 1.759 58.048 56.287 0.003 0.000 0.927 279 K CB -0.159 32.341 32.500 0.001 0.000 0.716 279 K HN 0.369 nan 8.250 nan 0.000 0.454 280 L N -0.516 120.709 121.223 0.004 0.000 2.189 280 L HA -0.080 4.260 4.340 -0.001 0.000 0.199 280 L C 2.362 179.232 176.870 0.000 0.000 1.074 280 L CA 0.381 55.223 54.840 0.004 0.000 0.783 280 L CB -0.287 41.778 42.059 0.009 0.000 0.955 280 L HN 0.006 nan 8.230 nan 0.000 0.460 281 V N -0.245 119.669 119.914 0.001 0.000 2.594 281 V HA -0.247 3.872 4.120 -0.001 0.000 0.253 281 V C 2.702 178.787 176.094 -0.016 0.000 1.069 281 V CA 2.124 64.419 62.300 -0.007 0.000 1.082 281 V CB 0.010 31.832 31.823 -0.001 0.000 0.680 281 V HN 0.634 nan 8.190 nan 0.000 0.469 282 S N -1.295 114.400 115.700 -0.008 0.000 2.428 282 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 282 S C 1.846 176.429 174.600 -0.028 0.000 1.014 282 S CA 1.073 59.265 58.200 -0.014 0.000 0.957 282 S CB -0.387 62.815 63.200 0.002 0.000 0.784 282 S HN 0.671 nan 8.310 nan 0.000 0.499 283 E N 1.185 121.374 120.200 -0.018 0.000 2.150 283 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 283 E C 1.888 178.474 176.600 -0.023 0.000 0.985 283 E CA 0.914 57.304 56.400 -0.016 0.000 0.814 283 E CB -0.230 29.467 29.700 -0.005 0.000 0.752 283 E HN 0.684 nan 8.360 nan 0.000 0.466 284 I N 0.206 120.759 120.570 -0.029 0.000 2.480 284 I HA -0.150 4.019 4.170 -0.001 0.000 0.251 284 I C 2.584 178.673 176.117 -0.047 0.000 1.124 284 I CA 0.497 61.778 61.300 -0.032 0.000 1.444 284 I CB -0.159 37.816 38.000 -0.042 0.000 1.098 284 I HN -0.043 nan 8.210 nan 0.000 0.428 285 R N 1.625 122.075 120.500 -0.084 0.000 2.127 285 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 285 R C 1.949 178.038 176.300 -0.351 0.000 1.134 285 R CA 1.807 57.810 56.100 -0.161 0.000 0.975 285 R CB -0.247 29.973 30.300 -0.135 0.000 0.865 285 R HN 0.297 nan 8.270 nan 0.000 0.447 286 N N 0.539 119.110 118.700 -0.215 0.000 2.062 286 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 286 N C 1.521 176.998 175.510 -0.054 0.000 1.042 286 N CA 1.387 54.338 53.050 -0.165 0.000 0.845 286 N CB -0.535 37.920 38.487 -0.053 0.000 1.024 286 N HN 0.211 nan 8.380 nan 0.000 0.424 287 L N 0.728 121.949 121.223 -0.003 0.000 2.261 287 L HA -0.140 4.199 4.340 -0.001 0.000 0.216 287 L C 2.040 178.966 176.870 0.092 0.000 1.114 287 L CA 1.672 56.539 54.840 0.046 0.000 0.777 287 L CB -0.746 41.337 42.059 0.042 0.000 0.910 287 L HN 0.287 nan 8.230 nan 0.000 0.440 288 H N -1.317 117.732 119.070 -0.035 0.000 2.395 288 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 288 H C 1.926 177.353 175.328 0.165 0.000 1.070 288 H CA 2.117 58.176 56.048 0.019 0.000 1.356 288 H CB -0.233 29.510 29.762 -0.032 0.000 1.401 288 H HN 0.611 nan 8.280 nan 0.000 0.524 289 H N -1.142 117.967 119.070 0.065 0.000 2.545 289 H HA 0.018 4.574 4.556 -0.001 0.000 0.282 289 H C 1.651 177.067 175.328 0.146 0.000 1.020 289 H CA 0.759 56.887 56.048 0.133 0.000 1.243 289 H CB 0.486 30.371 29.762 0.206 0.000 1.377 289 H HN 0.376 nan 8.280 nan 0.000 0.581 290 I N -0.233 120.450 120.570 0.188 0.000 3.039 290 I HA -0.116 4.053 4.170 -0.001 0.000 0.270 290 I C 1.512 177.678 176.117 0.082 0.000 1.150 290 I CA 0.379 61.761 61.300 0.135 0.000 1.448 290 I CB 0.312 38.374 38.000 0.103 0.000 1.197 290 I HN 0.158 nan 8.210 nan 0.000 0.450 291 L N 0.913 122.172 121.223 0.060 0.000 2.478 291 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 291 L C 1.243 178.118 176.870 0.009 0.000 1.140 291 L CA 0.395 55.262 54.840 0.044 0.000 0.842 291 L CB -0.890 41.206 42.059 0.063 0.000 0.953 291 L HN 0.425 nan 8.230 nan 0.000 0.452 292 G N 1.172 109.940 108.800 -0.054 0.000 2.395 292 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.292 292 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.292 292 G C 0.628 175.477 174.900 -0.085 0.000 0.953 292 G CA 0.315 45.339 45.100 -0.127 0.000 1.207 292 G HN 0.546 nan 8.290 nan 0.000 0.503 293 G N -0.290 108.491 108.800 -0.031 0.000 4.084 293 G HA2 0.688 4.647 3.960 -0.001 0.000 0.293 293 G HA3 0.688 4.647 3.960 -0.001 0.000 0.293 293 G C 0.810 175.817 174.900 0.177 0.000 1.303 293 G CA 0.810 45.962 45.100 0.085 0.000 1.289 293 G HN 1.468 nan 8.290 nan 0.000 0.609 294 A N 0.141 122.997 122.820 0.061 0.000 2.536 294 A HA 0.431 4.750 4.320 -0.001 0.000 0.234 294 A C 0.003 177.619 177.584 0.054 0.000 1.076 294 A CA -0.032 52.061 52.037 0.093 0.000 0.769 294 A CB 0.521 19.498 19.000 -0.038 0.000 1.020 294 A HN 0.808 nan 8.150 nan 0.000 0.508 295 L N 2.046 123.295 121.223 0.044 0.000 2.282 295 L HA 0.291 4.631 4.340 -0.001 0.000 0.288 295 L C 0.410 177.263 176.870 -0.030 0.000 1.033 295 L CA -0.431 54.408 54.840 -0.001 0.000 0.807 295 L CB 0.893 42.947 42.059 -0.007 0.000 1.209 295 L HN 0.819 nan 8.230 nan 0.000 0.423 296 N N 5.611 124.290 118.700 -0.035 0.000 2.492 296 N HA 0.085 4.824 4.740 -0.001 0.000 0.262 296 N C -1.905 173.584 175.510 -0.035 0.000 1.202 296 N CA -1.033 51.990 53.050 -0.045 0.000 0.926 296 N CB 1.620 40.082 38.487 -0.042 0.000 1.078 296 N HN 0.473 nan 8.380 nan 0.000 0.454 297 P HA -0.111 nan 4.420 nan 0.000 0.217 297 P C 0.693 178.000 177.300 0.012 0.000 1.148 297 P CA 1.178 64.265 63.100 -0.021 0.000 0.828 297 P CB 0.247 31.925 31.700 -0.036 0.000 0.783 298 N N -0.746 117.953 118.700 -0.003 0.000 2.309 298 N HA -0.078 4.662 4.740 -0.001 0.000 0.182 298 N C 1.628 177.165 175.510 0.045 0.000 1.018 298 N CA 1.350 54.411 53.050 0.019 0.000 0.876 298 N CB -0.438 38.042 38.487 -0.012 0.000 0.972 298 N HN 0.120 nan 8.380 nan 0.000 0.434 299 A N 1.258 124.085 122.820 0.011 0.000 1.874 299 A HA 0.170 4.489 4.320 -0.001 0.000 0.214 299 A C 2.406 179.989 177.584 -0.002 0.000 1.189 299 A CA 1.405 53.440 52.037 -0.004 0.000 0.615 299 A CB -0.734 18.252 19.000 -0.024 0.000 0.830 299 A HN 0.256 nan 8.150 nan 0.000 0.443 300 A N -1.412 121.411 122.820 0.004 0.000 1.948 300 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 300 A C 2.140 179.732 177.584 0.013 0.000 1.177 300 A CA 1.871 53.907 52.037 -0.002 0.000 0.636 300 A CB -0.803 18.197 19.000 0.000 0.000 0.815 300 A HN 0.760 nan 8.150 nan 0.000 0.449 301 Y N -0.012 120.254 120.300 -0.056 0.000 2.263 301 Y HA 0.000 4.550 4.550 -0.001 0.000 0.292 301 Y C 1.924 177.783 175.900 -0.069 0.000 1.130 301 Y CA 1.379 59.444 58.100 -0.058 0.000 1.179 301 Y CB -0.171 38.258 38.460 -0.052 0.000 0.998 301 Y HN 0.197 nan 8.280 nan 0.000 0.532 302 L N -0.368 120.831 121.223 -0.041 0.000 2.191 302 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 302 L C 2.142 178.891 176.870 -0.202 0.000 1.103 302 L CA 1.291 56.051 54.840 -0.133 0.000 0.769 302 L CB -0.377 41.652 42.059 -0.049 0.000 0.908 302 L HN 0.335 nan 8.230 nan 0.000 0.438 303 I N -0.682 119.796 120.570 -0.153 0.000 2.339 303 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 303 I C 2.364 178.377 176.117 -0.174 0.000 1.096 303 I CA 0.889 62.110 61.300 -0.131 0.000 1.408 303 I CB -0.032 37.915 38.000 -0.090 0.000 1.092 303 I HN 0.102 nan 8.210 nan 0.000 0.423 304 I N 0.517 120.956 120.570 -0.217 0.000 2.151 304 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 304 I C 2.808 178.745 176.117 -0.300 0.000 1.080 304 I CA 1.537 62.695 61.300 -0.238 0.000 1.339 304 I CB -0.455 37.398 38.000 -0.244 0.000 1.039 304 I HN 0.233 nan 8.210 nan 0.000 0.409 305 R N 0.780 120.997 120.500 -0.471 0.000 2.081 305 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 305 R C 2.292 178.446 176.300 -0.244 0.000 1.131 305 R CA 1.713 57.559 56.100 -0.425 0.000 0.960 305 R CB -0.556 29.403 30.300 -0.568 0.000 0.856 305 R HN 0.459 nan 8.270 nan 0.000 0.436 306 G N 0.092 108.764 108.800 -0.214 0.000 2.471 306 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 306 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 306 G C 1.291 176.208 174.900 0.029 0.000 1.125 306 G CA 0.316 45.382 45.100 -0.056 0.000 0.775 306 G HN 0.261 nan 8.290 nan 0.000 0.548 307 M N 0.204 119.778 119.600 -0.043 0.000 2.618 307 M HA 0.133 4.612 4.480 -0.001 0.000 0.240 307 M C 1.762 178.049 176.300 -0.022 0.000 1.123 307 M CA 0.376 55.660 55.300 -0.027 0.000 1.060 307 M CB 0.223 32.778 32.600 -0.075 0.000 1.535 307 M HN 0.040 nan 8.290 nan 0.000 0.507 308 K N 0.022 120.404 120.400 -0.030 0.000 2.439 308 K HA -0.016 4.303 4.320 -0.001 0.000 0.197 308 K C 1.385 178.059 176.600 0.123 0.000 1.041 308 K CA 1.314 57.591 56.287 -0.016 0.000 0.970 308 K CB -0.165 32.304 32.500 -0.052 0.000 0.773 308 K HN 0.374 nan 8.250 nan 0.000 0.479 309 T N -2.271 112.376 114.554 0.155 0.000 3.337 309 T HA 0.129 4.478 4.350 -0.001 0.000 0.299 309 T C 1.232 176.058 174.700 0.209 0.000 0.998 309 T CA -0.411 61.808 62.100 0.198 0.000 0.948 309 T CB 0.010 68.941 68.868 0.105 0.000 1.170 309 T HN -0.098 nan 8.240 nan 0.000 0.508 310 L N 3.005 124.373 121.223 0.242 0.000 1.990 310 L HA -0.119 4.221 4.340 -0.001 0.000 0.213 310 L C 2.684 179.677 176.870 0.204 0.000 1.072 310 L CA 2.440 57.385 54.840 0.174 0.000 0.755 310 L CB -0.811 41.303 42.059 0.092 0.000 0.889 310 L HN 0.661 nan 8.230 nan 0.000 0.432 311 H N -0.674 118.399 119.070 0.005 0.000 2.321 311 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 311 H C 2.190 177.527 175.328 0.014 0.000 1.087 311 H CA 2.036 58.084 56.048 0.001 0.000 1.319 311 H CB -1.337 28.424 29.762 -0.002 0.000 1.379 311 H HN 0.424 nan 8.280 nan 0.000 0.501 312 L N 0.171 121.083 121.223 -0.518 0.000 2.083 312 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 312 L C 3.069 179.880 176.870 -0.100 0.000 1.083 312 L CA 1.476 56.108 54.840 -0.346 0.000 0.752 312 L CB -0.449 41.400 42.059 -0.350 0.000 0.899 312 L HN 0.188 nan 8.230 nan 0.000 0.433 313 R N -0.272 120.214 120.500 -0.024 0.000 2.055 313 R HA -0.090 4.250 4.340 -0.001 0.000 0.228 313 R C 2.331 178.681 176.300 0.084 0.000 1.143 313 R CA 1.175 57.304 56.100 0.048 0.000 0.945 313 R CB -0.591 29.756 30.300 0.079 0.000 0.841 313 R HN 0.113 nan 8.270 nan 0.000 0.429 314 V N 1.556 121.516 119.914 0.078 0.000 2.282 314 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 314 V C 2.466 178.577 176.094 0.029 0.000 1.057 314 V CA 1.853 64.177 62.300 0.039 0.000 1.032 314 V CB -0.625 31.182 31.823 -0.027 0.000 0.645 314 V HN 0.400 nan 8.190 nan 0.000 0.447 315 Q N -0.522 119.285 119.800 0.012 0.000 1.985 315 Q HA -0.364 3.975 4.340 -0.001 0.000 0.207 315 Q C 2.429 178.441 176.000 0.020 0.000 0.996 315 Q CA 2.609 58.413 55.803 0.001 0.000 0.851 315 Q CB -0.249 28.478 28.738 -0.018 0.000 0.921 315 Q HN 0.690 nan 8.270 nan 0.000 0.418 316 Q N 0.353 120.170 119.800 0.028 0.000 2.197 316 Q HA -0.224 4.115 4.340 -0.001 0.000 0.207 316 Q C 1.668 177.723 176.000 0.092 0.000 0.984 316 Q CA 1.997 57.830 55.803 0.049 0.000 0.869 316 Q CB 0.006 28.777 28.738 0.055 0.000 0.906 316 Q HN 0.425 nan 8.270 nan 0.000 0.426 317 Q N -0.872 119.006 119.800 0.130 0.000 2.187 317 Q HA -0.016 4.324 4.340 -0.001 0.000 0.199 317 Q C 1.642 177.747 176.000 0.176 0.000 0.957 317 Q CA 0.894 56.821 55.803 0.206 0.000 0.857 317 Q CB 0.076 29.001 28.738 0.312 0.000 0.929 317 Q HN 0.418 nan 8.270 nan 0.000 0.453 318 N N 0.339 119.110 118.700 0.118 0.000 2.188 318 N HA -0.081 4.659 4.740 -0.001 0.000 0.184 318 N C 1.677 177.255 175.510 0.113 0.000 1.018 318 N CA 1.268 54.396 53.050 0.130 0.000 0.858 318 N CB -0.110 38.403 38.487 0.043 0.000 0.989 318 N HN 0.057 nan 8.380 nan 0.000 0.426 319 S N -0.177 115.549 115.700 0.042 0.000 2.335 319 S HA -0.050 4.419 4.470 -0.001 0.000 0.217 319 S C 2.021 176.568 174.600 -0.089 0.000 1.032 319 S CA 1.346 59.531 58.200 -0.026 0.000 0.985 319 S CB -0.637 62.529 63.200 -0.056 0.000 0.896 319 S HN 0.362 nan 8.310 nan 0.000 0.445 320 T N 2.909 117.436 114.554 -0.046 0.000 2.665 320 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 320 T C 2.128 176.616 174.700 -0.354 0.000 1.035 320 T CA 1.407 63.480 62.100 -0.045 0.000 1.151 320 T CB -0.710 68.179 68.868 0.034 0.000 0.862 320 T HN 0.453 nan 8.240 nan 0.000 0.438 321 A N 1.703 124.318 122.820 -0.342 0.000 1.849 321 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 321 A C 2.259 179.496 177.584 -0.579 0.000 1.202 321 A CA 1.722 53.471 52.037 -0.480 0.000 0.629 321 A CB -1.138 17.841 19.000 -0.035 0.000 0.834 321 A HN 0.374 nan 8.150 nan 0.000 0.447 322 L N 0.191 121.221 121.223 -0.322 0.000 1.978 322 L HA -0.247 4.092 4.340 -0.001 0.000 0.218 322 L C 2.608 179.356 176.870 -0.202 0.000 1.075 322 L CA 2.407 57.134 54.840 -0.188 0.000 0.767 322 L CB -0.852 41.275 42.059 0.113 0.000 0.890 322 L HN 0.435 nan 8.230 nan 0.000 0.434 323 R N -1.612 118.781 120.500 -0.180 0.000 2.083 323 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 323 R C 2.088 178.341 176.300 -0.079 0.000 1.137 323 R CA 1.607 57.621 56.100 -0.142 0.000 0.951 323 R CB -0.547 29.575 30.300 -0.298 0.000 0.851 323 R HN 0.360 nan 8.270 nan 0.000 0.434 324 M N 0.307 119.823 119.600 -0.141 0.000 2.296 324 M HA -0.022 4.457 4.480 -0.001 0.000 0.265 324 M C 2.292 178.452 176.300 -0.233 0.000 1.064 324 M CA 1.066 56.232 55.300 -0.224 0.000 1.109 324 M CB -0.865 31.386 32.600 -0.581 0.000 1.396 324 M HN 0.187 nan 8.290 nan 0.000 0.430 325 A N -0.305 122.341 122.820 -0.291 0.000 1.969 325 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 325 A C 2.127 179.634 177.584 -0.129 0.000 1.169 325 A CA 1.497 53.397 52.037 -0.229 0.000 0.635 325 A CB -0.452 18.293 19.000 -0.425 0.000 0.810 325 A HN 0.500 nan 8.150 nan 0.000 0.445 326 E N -0.292 119.840 120.200 -0.113 0.000 2.028 326 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 326 E C 1.885 178.443 176.600 -0.070 0.000 0.984 326 E CA 0.916 57.272 56.400 -0.073 0.000 0.800 326 E CB -0.205 29.461 29.700 -0.057 0.000 0.758 326 E HN 0.628 nan 8.360 nan 0.000 0.448 327 I N 1.098 121.631 120.570 -0.062 0.000 2.151 327 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 327 I C 2.355 178.437 176.117 -0.059 0.000 1.080 327 I CA 1.149 62.425 61.300 -0.041 0.000 1.339 327 I CB -0.262 37.726 38.000 -0.019 0.000 1.039 327 I HN 0.185 nan 8.210 nan 0.000 0.409 328 L N 0.292 121.434 121.223 -0.136 0.000 2.042 328 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 328 L C 2.587 179.380 176.870 -0.128 0.000 1.076 328 L CA 1.622 56.328 54.840 -0.223 0.000 0.749 328 L CB -0.557 41.254 42.059 -0.413 0.000 0.893 328 L HN 0.322 nan 8.230 nan 0.000 0.432 329 E N 0.127 120.265 120.200 -0.102 0.000 2.038 329 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 329 E C 2.127 178.689 176.600 -0.064 0.000 1.000 329 E CA 1.370 57.718 56.400 -0.087 0.000 0.803 329 E CB -0.095 29.548 29.700 -0.094 0.000 0.750 329 E HN 0.456 nan 8.360 nan 0.000 0.448 330 A N 0.724 123.510 122.820 -0.056 0.000 2.125 330 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 330 A C 1.006 178.555 177.584 -0.057 0.000 1.156 330 A CA 0.550 52.552 52.037 -0.058 0.000 0.671 330 A CB -0.605 18.358 19.000 -0.061 0.000 0.794 330 A HN 0.383 nan 8.150 nan 0.000 0.459 331 H N 0.563 119.569 119.070 -0.107 0.000 2.848 331 H HA 0.093 4.648 4.556 -0.001 0.000 0.341 331 H C -1.473 173.803 175.328 -0.087 0.000 1.060 331 H CA -0.854 55.130 56.048 -0.105 0.000 1.444 331 H CB 1.209 30.882 29.762 -0.147 0.000 1.446 331 H HN 0.142 nan 8.280 nan 0.000 0.583 332 P HA -0.018 nan 4.420 nan 0.000 0.233 332 P C 0.389 177.747 177.300 0.097 0.000 1.167 332 P CA 0.930 64.018 63.100 -0.020 0.000 0.770 332 P CB 0.409 32.049 31.700 -0.099 0.000 0.837 333 K N -0.346 120.233 120.400 0.298 0.000 2.440 333 K HA 0.238 4.557 4.320 -0.001 0.000 0.206 333 K C -0.390 176.219 176.600 0.015 0.000 1.025 333 K CA -0.001 56.363 56.287 0.128 0.000 1.135 333 K CB 0.648 33.198 32.500 0.085 0.000 0.856 333 K HN -0.104 nan 8.250 nan 0.000 0.502 334 V N 1.227 121.164 119.914 0.039 0.000 2.289 334 V HA 0.216 4.336 4.120 -0.001 0.000 0.272 334 V C 0.969 177.100 176.094 0.061 0.000 1.026 334 V CA -0.614 61.698 62.300 0.020 0.000 0.807 334 V CB 1.049 32.831 31.823 -0.069 0.000 1.044 334 V HN 0.219 nan 8.190 nan 0.000 0.443 335 R N 1.289 121.847 120.500 0.096 0.000 2.133 335 R HA -0.134 4.206 4.340 -0.001 0.000 0.247 335 R C 0.783 177.161 176.300 0.131 0.000 1.151 335 R CA 1.651 57.813 56.100 0.103 0.000 0.971 335 R CB 0.107 30.482 30.300 0.125 0.000 0.866 335 R HN 0.750 nan 8.270 nan 0.000 0.447 336 H N -2.180 116.914 119.070 0.039 0.000 3.037 336 H HA 0.303 4.858 4.556 -0.001 0.000 0.336 336 H C -1.867 173.438 175.328 -0.038 0.000 1.323 336 H CA -0.645 55.364 56.048 -0.065 0.000 1.159 336 H CB 1.517 31.183 29.762 -0.159 0.000 1.882 336 H HN -0.160 nan 8.280 nan 0.000 0.535 337 V N 4.208 124.159 119.914 0.061 0.000 2.623 337 V HA 0.290 4.409 4.120 -0.001 0.000 0.304 337 V C -1.208 174.986 176.094 0.167 0.000 1.054 337 V CA -0.647 61.768 62.300 0.192 0.000 0.882 337 V CB 1.536 33.406 31.823 0.079 0.000 1.002 337 V HN 0.543 nan 8.190 nan 0.000 0.424 338 Y N 4.723 125.324 120.300 0.503 0.000 2.331 338 Y HA 0.745 5.294 4.550 -0.001 0.000 0.338 338 Y C -0.568 175.570 175.900 0.398 0.000 0.976 338 Y CA -0.804 57.577 58.100 0.469 0.000 1.137 338 Y CB 1.355 40.076 38.460 0.435 0.000 1.172 338 Y HN 0.637 nan 8.280 nan 0.000 0.478 339 Y N 5.063 125.483 120.300 0.200 0.000 2.294 339 Y HA 0.278 4.828 4.550 -0.001 0.000 0.316 339 Y C -2.555 173.162 175.900 -0.305 0.000 1.265 339 Y CA -2.730 55.357 58.100 -0.022 0.000 1.149 339 Y CB 2.076 40.572 38.460 0.060 0.000 1.293 339 Y HN 0.267 nan 8.280 nan 0.000 0.416 340 P HA -0.036 nan 4.420 nan 0.000 0.223 340 P C 1.308 178.022 177.300 -0.976 0.000 1.144 340 P CA 2.002 64.550 63.100 -0.919 0.000 0.783 340 P CB 0.288 31.607 31.700 -0.635 0.000 0.771 341 G N -1.109 106.950 108.800 -1.235 0.000 2.572 341 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.216 341 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.216 341 G C 0.465 175.300 174.900 -0.108 0.000 1.133 341 G CA 0.022 44.478 45.100 -1.073 0.000 0.791 341 G HN 0.224 nan 8.290 nan 0.000 0.538 342 L N 0.562 121.838 121.223 0.088 0.000 2.350 342 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 342 L C 1.568 178.333 176.870 -0.176 0.000 1.099 342 L CA -0.682 54.180 54.840 0.037 0.000 0.808 342 L CB 1.393 43.500 42.059 0.079 0.000 1.149 342 L HN 0.096 nan 8.230 nan 0.000 0.442 343 Q N 0.906 120.418 119.800 -0.480 0.000 2.226 343 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 343 Q C 1.952 177.792 176.000 -0.266 0.000 0.975 343 Q CA 1.620 56.994 55.803 -0.715 0.000 0.866 343 Q CB -0.066 28.418 28.738 -0.424 0.000 0.915 343 Q HN 0.881 nan 8.270 nan 0.000 0.440 344 S N -0.231 115.389 115.700 -0.133 0.000 2.481 344 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 344 S C 0.876 175.494 174.600 0.030 0.000 0.996 344 S CA 0.147 58.309 58.200 -0.063 0.000 0.942 344 S CB -0.433 62.703 63.200 -0.108 0.000 0.768 344 S HN 0.375 nan 8.310 nan 0.000 0.520 345 H N 3.390 122.469 119.070 0.015 0.000 2.929 345 H HA 0.124 4.680 4.556 -0.001 0.000 0.317 345 H C -1.759 173.632 175.328 0.105 0.000 1.031 345 H CA -1.411 54.688 56.048 0.085 0.000 1.466 345 H CB 1.012 30.825 29.762 0.084 0.000 1.482 345 H HN -0.018 nan 8.280 nan 0.000 0.561 346 P HA -0.228 nan 4.420 nan 0.000 0.219 346 P C 0.321 177.599 177.300 -0.036 0.000 1.153 346 P CA 1.690 64.667 63.100 -0.205 0.000 0.865 346 P CB 0.236 31.756 31.700 -0.299 0.000 0.788 347 E N -2.692 117.457 120.200 -0.085 0.000 2.869 347 E HA 0.044 4.393 4.350 -0.001 0.000 0.207 347 E C 0.919 177.435 176.600 -0.139 0.000 0.986 347 E CA -0.275 56.005 56.400 -0.200 0.000 1.131 347 E CB -1.018 28.598 29.700 -0.140 0.000 1.098 347 E HN 0.387 nan 8.360 nan 0.000 0.459 348 H N 2.513 121.611 119.070 0.046 0.000 2.460 348 H HA -0.182 4.373 4.556 -0.001 0.000 0.297 348 H C 2.083 177.409 175.328 -0.003 0.000 1.103 348 H CA 2.628 58.685 56.048 0.014 0.000 1.292 348 H CB 0.103 29.890 29.762 0.042 0.000 1.376 348 H HN 0.371 nan 8.280 nan 0.000 0.531 349 H N -0.717 118.413 119.070 0.100 0.000 2.395 349 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 349 H C 2.201 177.534 175.328 0.007 0.000 1.070 349 H CA 1.429 57.510 56.048 0.055 0.000 1.356 349 H CB -0.530 29.277 29.762 0.076 0.000 1.401 349 H HN 0.490 nan 8.280 nan 0.000 0.524 350 I N 1.316 121.680 120.570 -0.345 0.000 2.333 350 I HA -0.083 4.087 4.170 -0.001 0.000 0.246 350 I C 3.071 179.134 176.117 -0.090 0.000 1.106 350 I CA 0.788 61.987 61.300 -0.168 0.000 1.411 350 I CB -0.510 37.367 38.000 -0.206 0.000 1.082 350 I HN 0.239 nan 8.210 nan 0.000 0.420 351 A N 1.462 124.212 122.820 -0.118 0.000 1.859 351 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 351 A C 2.421 180.071 177.584 0.110 0.000 1.198 351 A CA 2.231 54.263 52.037 -0.008 0.000 0.629 351 A CB -0.732 18.200 19.000 -0.114 0.000 0.830 351 A HN 0.338 nan 8.150 nan 0.000 0.446 352 K N -0.227 120.166 120.400 -0.011 0.000 2.209 352 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 352 K C 2.140 178.765 176.600 0.042 0.000 1.048 352 K CA 1.678 58.010 56.287 0.075 0.000 0.940 352 K CB -0.116 32.340 32.500 -0.074 0.000 0.729 352 K HN 0.593 nan 8.250 nan 0.000 0.451 353 K N 0.728 121.138 120.400 0.017 0.000 2.116 353 K HA -0.153 4.167 4.320 -0.001 0.000 0.203 353 K C 1.721 178.324 176.600 0.006 0.000 1.052 353 K CA 1.421 57.721 56.287 0.021 0.000 0.952 353 K CB 0.111 32.631 32.500 0.032 0.000 0.729 353 K HN 0.245 nan 8.250 nan 0.000 0.446 354 Q N -0.078 119.720 119.800 -0.003 0.000 2.217 354 Q HA 0.233 4.572 4.340 -0.001 0.000 0.217 354 Q C -0.109 175.870 176.000 -0.034 0.000 0.844 354 Q CA -0.299 55.496 55.803 -0.014 0.000 0.957 354 Q CB 0.487 29.220 28.738 -0.009 0.000 1.127 354 Q HN 0.158 nan 8.270 nan 0.000 0.503 355 M N 0.827 120.396 119.600 -0.053 0.000 2.530 355 M HA 0.319 4.799 4.480 -0.001 0.000 0.307 355 M C 0.157 176.312 176.300 -0.242 0.000 1.161 355 M CA -0.501 54.716 55.300 -0.138 0.000 0.903 355 M CB 2.299 34.808 32.600 -0.152 0.000 1.711 355 M HN 0.114 nan 8.290 nan 0.000 0.451 356 T N -2.371 112.015 114.554 -0.279 0.000 3.022 356 T HA 0.404 4.754 4.350 -0.001 0.000 0.250 356 T C 0.524 174.948 174.700 -0.461 0.000 1.060 356 T CA 0.244 62.172 62.100 -0.286 0.000 1.013 356 T CB 0.232 69.002 68.868 -0.164 0.000 0.982 356 T HN 0.830 nan 8.240 nan 0.000 0.508 357 G N -0.261 108.171 108.800 -0.613 0.000 2.725 357 G HA2 0.562 4.522 3.960 -0.001 0.000 0.288 357 G HA3 0.562 4.522 3.960 -0.001 0.000 0.288 357 G C -1.033 173.312 174.900 -0.925 0.000 1.399 357 G CA -0.893 43.798 45.100 -0.680 0.000 0.859 357 G HN 0.081 nan 8.290 nan 0.000 0.479 358 F N 0.509 120.429 119.950 -0.050 0.000 2.724 358 F HA 0.529 5.055 4.527 -0.001 0.000 0.310 358 F C 1.295 177.048 175.800 -0.080 0.000 1.107 358 F CA -0.165 57.723 58.000 -0.186 0.000 1.218 358 F CB 0.670 39.402 39.000 -0.446 0.000 1.042 358 F HN 1.095 nan 8.300 nan 0.000 0.540 359 G N 0.412 109.281 108.800 0.115 0.000 2.728 359 G HA2 0.075 4.034 3.960 -0.001 0.000 0.294 359 G HA3 0.075 4.034 3.960 -0.001 0.000 0.294 359 G C 0.681 175.799 174.900 0.365 0.000 1.342 359 G CA -0.458 44.729 45.100 0.145 0.000 0.866 359 G HN 0.597 nan 8.290 nan 0.000 0.534 360 G N -0.650 108.438 108.800 0.480 0.000 3.324 360 G HA2 0.707 4.667 3.960 -0.001 0.000 0.251 360 G HA3 0.707 4.667 3.960 -0.001 0.000 0.251 360 G C 0.470 175.792 174.900 0.704 0.000 1.072 360 G CA 1.341 46.814 45.100 0.622 0.000 0.787 360 G HN 1.917 nan 8.290 nan 0.000 0.537 361 A N 0.269 123.476 122.820 0.647 0.000 2.317 361 A HA 0.770 5.090 4.320 -0.001 0.000 0.327 361 A C -1.056 176.837 177.584 0.515 0.000 1.178 361 A CA -0.458 51.885 52.037 0.509 0.000 0.817 361 A CB 1.910 21.140 19.000 0.383 0.000 1.189 361 A HN 0.319 nan 8.150 nan 0.000 0.489 362 V N 1.992 122.206 119.914 0.501 0.000 2.623 362 V HA 0.477 4.596 4.120 -0.001 0.000 0.304 362 V C -0.097 176.286 176.094 0.481 0.000 1.054 362 V CA -0.466 62.148 62.300 0.523 0.000 0.882 362 V CB 1.966 34.130 31.823 0.567 0.000 1.002 362 V HN 0.885 nan 8.190 nan 0.000 0.424 363 S N 5.168 121.136 115.700 0.447 0.000 2.472 363 S HA 0.913 5.382 4.470 -0.001 0.000 0.303 363 S C -0.772 174.230 174.600 0.671 0.000 1.099 363 S CA -0.469 57.938 58.200 0.345 0.000 1.077 363 S CB 1.129 64.397 63.200 0.112 0.000 1.031 363 S HN 0.680 nan 8.310 nan 0.000 0.487 364 F N -0.431 119.783 119.950 0.440 0.000 2.645 364 F HA 0.656 5.182 4.527 -0.001 0.000 0.310 364 F C -0.944 175.064 175.800 0.347 0.000 1.102 364 F CA -1.174 57.078 58.000 0.421 0.000 0.952 364 F CB 1.076 40.226 39.000 0.250 0.000 1.326 364 F HN 0.370 nan 8.300 nan 0.000 0.456 365 E N 2.130 122.639 120.200 0.515 0.000 2.133 365 E HA 0.512 4.861 4.350 -0.001 0.000 0.274 365 E C -0.883 175.896 176.600 0.298 0.000 0.930 365 E CA -1.106 55.492 56.400 0.331 0.000 0.770 365 E CB 2.637 32.519 29.700 0.304 0.000 1.104 365 E HN 0.475 nan 8.360 nan 0.000 0.403 366 V N 2.162 122.209 119.914 0.221 0.000 3.051 366 V HA -0.062 4.057 4.120 -0.001 0.000 0.306 366 V C 0.379 176.531 176.094 0.097 0.000 1.083 366 V CA 0.053 62.430 62.300 0.128 0.000 1.104 366 V CB 1.121 32.987 31.823 0.072 0.000 1.027 366 V HN 0.747 nan 8.190 nan 0.000 0.483 367 D N 1.918 122.351 120.400 0.056 0.000 2.619 367 D HA 0.490 5.129 4.640 -0.001 0.000 0.224 367 D C 0.312 176.644 176.300 0.054 0.000 1.133 367 D CA 0.771 54.805 54.000 0.057 0.000 1.017 367 D CB -0.415 40.412 40.800 0.045 0.000 1.077 367 D HN 0.741 nan 8.370 nan 0.000 0.503 368 G N 1.592 110.433 108.800 0.067 0.000 2.529 368 G HA2 0.309 4.268 3.960 -0.001 0.000 0.238 368 G HA3 0.309 4.268 3.960 -0.001 0.000 0.238 368 G C -1.486 173.459 174.900 0.075 0.000 1.207 368 G CA -0.439 44.702 45.100 0.067 0.000 0.928 368 G HN 0.362 nan 8.290 nan 0.000 0.495 369 D N -0.947 119.501 120.400 0.078 0.000 2.585 369 D HA 0.378 5.018 4.640 -0.001 0.000 0.254 369 D C 1.533 177.890 176.300 0.095 0.000 1.067 369 D CA -0.850 53.200 54.000 0.083 0.000 1.090 369 D CB 0.731 41.576 40.800 0.074 0.000 1.408 369 D HN 0.384 nan 8.370 nan 0.000 0.554 370 L N -0.249 121.037 121.223 0.105 0.000 2.030 370 L HA -0.206 4.133 4.340 -0.001 0.000 0.222 370 L C 1.937 178.861 176.870 0.091 0.000 1.082 370 L CA 1.732 56.642 54.840 0.117 0.000 0.785 370 L CB -0.631 41.528 42.059 0.167 0.000 0.895 370 L HN 0.469 nan 8.230 nan 0.000 0.439 371 L N -0.692 120.583 121.223 0.087 0.000 2.017 371 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 371 L C 2.553 179.468 176.870 0.074 0.000 1.073 371 L CA 2.129 57.011 54.840 0.071 0.000 0.745 371 L CB -1.342 40.757 42.059 0.067 0.000 0.894 371 L HN 0.340 nan 8.230 nan 0.000 0.432 372 T N -0.860 113.743 114.554 0.083 0.000 2.737 372 T HA -0.148 4.201 4.350 -0.001 0.000 0.265 372 T C 1.823 176.602 174.700 0.132 0.000 1.038 372 T CA 1.863 64.019 62.100 0.094 0.000 1.144 372 T CB -0.167 68.751 68.868 0.082 0.000 0.866 372 T HN 0.341 nan 8.240 nan 0.000 0.434 373 T N 2.184 116.820 114.554 0.137 0.000 2.699 373 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 373 T C 2.335 177.156 174.700 0.203 0.000 1.036 373 T CA 1.283 63.499 62.100 0.194 0.000 1.147 373 T CB -0.604 68.354 68.868 0.151 0.000 0.862 373 T HN 0.432 nan 8.240 nan 0.000 0.446 374 A N 1.638 124.523 122.820 0.108 0.000 1.883 374 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 374 A C 2.237 179.853 177.584 0.053 0.000 1.186 374 A CA 1.921 53.986 52.037 0.047 0.000 0.624 374 A CB -0.602 18.404 19.000 0.010 0.000 0.822 374 A HN 0.450 nan 8.150 nan 0.000 0.444 375 K N -1.431 119.021 120.400 0.087 0.000 2.152 375 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 375 K C 1.768 178.447 176.600 0.132 0.000 1.048 375 K CA 1.741 58.081 56.287 0.087 0.000 0.933 375 K CB -0.322 32.234 32.500 0.094 0.000 0.721 375 K HN 0.482 nan 8.250 nan 0.000 0.447 376 F N 1.304 121.277 119.950 0.038 0.000 2.060 376 F HA -0.190 4.336 4.527 -0.001 0.000 0.295 376 F C 2.010 177.843 175.800 0.054 0.000 1.120 376 F CA 1.712 59.745 58.000 0.054 0.000 1.205 376 F CB -1.056 37.995 39.000 0.085 0.000 0.986 376 F HN -0.121 nan 8.300 nan 0.000 0.470 377 V N 0.161 119.810 119.914 -0.442 0.000 2.568 377 V HA -0.238 3.882 4.120 -0.001 0.000 0.253 377 V C 1.795 177.711 176.094 -0.296 0.000 1.072 377 V CA 2.681 64.658 62.300 -0.538 0.000 1.084 377 V CB -0.950 30.698 31.823 -0.291 0.000 0.676 377 V HN 0.344 nan 8.190 nan 0.000 0.469 378 D N 0.667 120.971 120.400 -0.159 0.000 2.269 378 D HA 0.100 4.740 4.640 -0.001 0.000 0.208 378 D C 2.167 178.414 176.300 -0.089 0.000 0.963 378 D CA 1.470 55.409 54.000 -0.101 0.000 0.864 378 D CB -0.136 40.634 40.800 -0.050 0.000 0.936 378 D HN 0.638 nan 8.370 nan 0.000 0.505 379 A N 0.114 122.881 122.820 -0.089 0.000 1.970 379 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 379 A C 1.148 178.691 177.584 -0.068 0.000 1.170 379 A CA 0.123 52.137 52.037 -0.039 0.000 0.645 379 A CB -0.418 18.609 19.000 0.045 0.000 0.816 379 A HN 0.162 nan 8.150 nan 0.000 0.447 380 L N -0.247 120.883 121.223 -0.154 0.000 2.516 380 L HA -0.007 4.333 4.340 -0.001 0.000 0.288 380 L C 1.340 178.151 176.870 -0.099 0.000 1.246 380 L CA 0.217 54.983 54.840 -0.123 0.000 0.844 380 L CB 0.267 42.214 42.059 -0.187 0.000 1.106 380 L HN 0.266 nan 8.230 nan 0.000 0.509 381 K N 1.714 122.069 120.400 -0.075 0.000 2.474 381 K HA 0.267 4.587 4.320 -0.001 0.000 0.204 381 K C 1.443 177.964 176.600 -0.132 0.000 1.220 381 K CA 0.248 56.481 56.287 -0.089 0.000 0.966 381 K CB 0.832 33.300 32.500 -0.055 0.000 1.049 381 K HN 0.539 nan 8.250 nan 0.000 0.554 382 I N 2.172 122.670 120.570 -0.120 0.000 2.729 382 I HA 0.026 4.195 4.170 -0.001 0.000 0.256 382 I C -1.493 174.452 176.117 -0.287 0.000 1.115 382 I CA -0.258 60.946 61.300 -0.161 0.000 1.446 382 I CB -0.747 37.220 38.000 -0.056 0.000 1.176 382 I HN -0.044 nan 8.210 nan 0.000 0.446 383 P HA 0.043 nan 4.420 nan 0.000 0.274 383 P C -1.371 175.705 177.300 -0.374 0.000 1.231 383 P CA 0.300 63.199 63.100 -0.334 0.000 0.790 383 P CB 0.451 31.887 31.700 -0.439 0.000 0.951 384 Y N 0.201 120.393 120.300 -0.180 0.000 2.310 384 Y HA 0.302 4.851 4.550 -0.001 0.000 0.326 384 Y C 1.087 176.877 175.900 -0.183 0.000 1.151 384 Y CA -0.441 57.569 58.100 -0.150 0.000 1.195 384 Y CB 0.654 39.042 38.460 -0.120 0.000 1.210 384 Y HN 0.137 nan 8.280 nan 0.000 0.483 385 I N 3.984 124.559 120.570 0.007 0.000 2.329 385 I HA 0.453 4.622 4.170 -0.001 0.000 0.295 385 I C 0.147 176.236 176.117 -0.046 0.000 1.109 385 I CA 0.192 61.449 61.300 -0.072 0.000 1.297 385 I CB -0.555 37.394 38.000 -0.085 0.000 1.433 385 I HN 0.670 nan 8.210 nan 0.000 0.509 386 A N 8.166 130.949 122.820 -0.061 0.000 2.540 386 A HA 0.832 5.151 4.320 -0.001 0.000 0.291 386 A C -2.911 174.640 177.584 -0.056 0.000 1.083 386 A CA -1.052 50.948 52.037 -0.062 0.000 0.650 386 A CB 1.341 20.301 19.000 -0.068 0.000 1.292 386 A HN 0.343 nan 8.150 nan 0.000 0.435 387 P HA 0.612 nan 4.420 nan 0.000 0.282 387 P C 0.243 177.522 177.300 -0.035 0.000 1.287 387 P CA 0.553 63.639 63.100 -0.022 0.000 0.792 387 P CB 0.996 32.680 31.700 -0.027 0.000 1.163 388 S N -1.883 113.809 115.700 -0.013 0.000 3.976 388 S HA 0.036 4.506 4.470 -0.001 0.000 0.652 388 S C -0.945 173.628 174.600 -0.044 0.000 1.522 388 S CA 0.474 58.578 58.200 -0.161 0.000 1.667 388 S CB -1.503 61.557 63.200 -0.234 0.000 0.332 388 S HN 0.681 nan 8.310 nan 0.000 1.594 389 F N -2.520 117.300 119.950 -0.216 0.000 2.900 389 F HA 0.656 5.183 4.527 -0.001 0.000 0.321 389 F C 0.872 176.362 175.800 -0.516 0.000 1.160 389 F CA 0.041 57.877 58.000 -0.274 0.000 0.890 389 F CB 0.653 39.542 39.000 -0.185 0.000 1.334 389 F HN 1.858 nan 8.300 nan 0.000 0.459 390 G N -0.563 108.001 108.800 -0.393 0.000 2.175 390 G HA2 0.261 4.220 3.960 -0.001 0.000 0.244 390 G HA3 0.261 4.220 3.960 -0.001 0.000 0.244 390 G C 0.169 174.778 174.900 -0.486 0.000 0.982 390 G CA 0.009 44.424 45.100 -1.142 0.000 0.641 390 G HN 1.758 nan 8.290 nan 0.000 0.527 391 G N -1.748 106.903 108.800 -0.248 0.000 2.509 391 G HA2 0.476 4.435 3.960 -0.001 0.000 0.328 391 G HA3 0.476 4.435 3.960 -0.001 0.000 0.328 391 G C 1.222 176.070 174.900 -0.087 0.000 1.194 391 G CA 0.335 45.338 45.100 -0.162 0.000 0.967 391 G HN 0.629 nan 8.290 nan 0.000 0.488 392 C N -0.543 118.671 119.300 -0.144 0.000 2.403 392 C HA -0.005 4.454 4.460 -0.001 0.000 0.282 392 C C 1.205 176.196 174.990 0.001 0.000 1.297 392 C CA 0.576 59.545 59.018 -0.081 0.000 1.785 392 C CB -1.043 26.602 27.740 -0.159 0.000 1.963 392 C HN 0.638 nan 8.230 nan 0.000 0.507 393 E N 0.857 121.065 120.200 0.012 0.000 2.283 393 E HA 0.323 4.673 4.350 -0.001 0.000 0.278 393 E C -0.012 176.614 176.600 0.044 0.000 1.027 393 E CA 0.121 56.559 56.400 0.063 0.000 0.843 393 E CB 0.706 30.504 29.700 0.164 0.000 1.062 393 E HN 0.206 nan 8.360 nan 0.000 0.401 394 S N 2.010 117.719 115.700 0.015 0.000 2.580 394 S HA 0.462 4.931 4.470 -0.001 0.000 0.274 394 S C 0.035 174.537 174.600 -0.164 0.000 1.329 394 S CA -0.408 57.761 58.200 -0.053 0.000 1.036 394 S CB 0.258 63.456 63.200 -0.003 0.000 0.919 394 S HN 0.316 nan 8.310 nan 0.000 0.515 395 I N 1.869 122.258 120.570 -0.302 0.000 2.686 395 I HA 0.481 4.650 4.170 -0.001 0.000 0.295 395 I C -0.961 174.826 176.117 -0.550 0.000 1.114 395 I CA -0.918 60.204 61.300 -0.296 0.000 1.038 395 I CB 2.103 40.032 38.000 -0.118 0.000 1.238 395 I HN 0.297 nan 8.210 nan 0.000 0.420 396 V N 1.947 121.579 119.914 -0.471 0.000 2.914 396 V HA 0.816 4.935 4.120 -0.001 0.000 0.314 396 V C -1.117 174.833 176.094 -0.239 0.000 1.084 396 V CA -0.508 61.512 62.300 -0.467 0.000 0.963 396 V CB 2.168 33.701 31.823 -0.483 0.000 1.025 396 V HN 0.888 nan 8.190 nan 0.000 0.432 397 D N 1.683 121.977 120.400 -0.178 0.000 2.685 397 D HA 0.185 4.824 4.640 -0.001 0.000 0.236 397 D C -1.398 174.849 176.300 -0.089 0.000 1.233 397 D CA -0.585 53.347 54.000 -0.114 0.000 0.760 397 D CB 2.323 43.080 40.800 -0.072 0.000 1.410 397 D HN 0.551 nan 8.370 nan 0.000 0.439 398 Q N 1.539 121.298 119.800 -0.069 0.000 2.509 398 Q HA 0.315 4.654 4.340 -0.001 0.000 0.236 398 Q C -1.787 174.216 176.000 0.006 0.000 1.073 398 Q CA -1.992 53.787 55.803 -0.040 0.000 0.867 398 Q CB 1.582 30.297 28.738 -0.040 0.000 1.181 398 Q HN 0.209 nan 8.270 nan 0.000 0.526 399 P HA -0.309 nan 4.420 nan 0.000 0.219 399 P C 0.658 178.106 177.300 0.247 0.000 1.149 399 P CA 1.629 64.796 63.100 0.111 0.000 0.835 399 P CB 0.318 32.036 31.700 0.029 0.000 0.778 400 A N -1.209 121.711 122.820 0.167 0.000 1.873 400 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 400 A C 2.202 180.014 177.584 0.381 0.000 1.186 400 A CA 1.454 53.648 52.037 0.262 0.000 0.616 400 A CB -1.301 17.825 19.000 0.211 0.000 0.823 400 A HN 0.141 nan 8.150 nan 0.000 0.442 401 I N -1.294 119.373 120.570 0.162 0.000 2.400 401 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 401 I C 2.419 178.507 176.117 -0.049 0.000 1.109 401 I CA 0.742 61.985 61.300 -0.095 0.000 1.425 401 I CB -0.208 37.523 38.000 -0.448 0.000 1.094 401 I HN 0.231 nan 8.210 nan 0.000 0.425 402 M N -0.048 119.544 119.600 -0.014 0.000 2.476 402 M HA -0.033 4.446 4.480 -0.001 0.000 0.262 402 M C 1.131 177.429 176.300 -0.003 0.000 1.079 402 M CA 1.335 56.620 55.300 -0.023 0.000 1.104 402 M CB -0.343 32.239 32.600 -0.029 0.000 1.409 402 M HN 0.163 nan 8.290 nan 0.000 0.467 403 S N -2.693 113.034 115.700 0.045 0.000 2.800 403 S HA 0.177 4.646 4.470 -0.001 0.000 0.266 403 S C 0.233 174.593 174.600 -0.400 0.000 1.029 403 S CA -0.461 57.637 58.200 -0.171 0.000 1.302 403 S CB 0.306 63.339 63.200 -0.278 0.000 1.212 403 S HN 0.393 nan 8.310 nan 0.000 0.683 404 Y N -0.811 119.560 120.300 0.118 0.000 2.767 404 Y HA 0.354 4.904 4.550 -0.001 0.000 0.254 404 Y C 1.024 177.035 175.900 0.186 0.000 1.133 404 Y CA -1.243 56.928 58.100 0.118 0.000 1.225 404 Y CB 0.043 38.560 38.460 0.095 0.000 1.312 404 Y HN 0.395 nan 8.280 nan 0.000 0.560 405 W N 2.928 124.284 121.300 0.093 0.000 2.421 405 W HA -0.186 4.473 4.660 -0.001 0.000 0.270 405 W C 1.313 177.858 176.519 0.044 0.000 1.233 405 W CA 1.979 59.361 57.345 0.061 0.000 1.226 405 W CB 0.244 29.723 29.460 0.031 0.000 1.121 405 W HN 0.374 nan 8.180 nan 0.000 0.579 406 D N 0.419 120.890 120.400 0.118 0.000 2.312 406 D HA -0.104 4.536 4.640 -0.001 0.000 0.211 406 D C 0.807 177.091 176.300 -0.026 0.000 0.964 406 D CA 0.653 54.664 54.000 0.017 0.000 0.877 406 D CB -0.479 40.338 40.800 0.028 0.000 0.924 406 D HN 0.149 nan 8.370 nan 0.000 0.515 407 L N 1.107 122.334 121.223 0.007 0.000 2.387 407 L HA 0.244 4.583 4.340 -0.001 0.000 0.266 407 L C 0.798 177.620 176.870 -0.080 0.000 1.059 407 L CA -1.030 53.812 54.840 0.003 0.000 0.801 407 L CB 1.578 43.698 42.059 0.102 0.000 1.223 407 L HN -0.068 nan 8.230 nan 0.000 0.456 408 S N -0.667 114.993 115.700 -0.067 0.000 2.584 408 S HA 0.077 4.546 4.470 -0.001 0.000 0.273 408 S C 0.636 175.191 174.600 -0.075 0.000 1.311 408 S CA -0.574 57.566 58.200 -0.099 0.000 1.034 408 S CB 1.463 64.621 63.200 -0.070 0.000 0.939 408 S HN 0.725 nan 8.310 nan 0.000 0.513 409 Q N 2.469 122.212 119.800 -0.095 0.000 2.197 409 Q HA -0.233 4.106 4.340 -0.001 0.000 0.211 409 Q C 1.695 177.678 176.000 -0.028 0.000 0.993 409 Q CA 2.533 58.304 55.803 -0.053 0.000 0.883 409 Q CB -0.641 28.070 28.738 -0.046 0.000 0.916 409 Q HN 0.860 nan 8.270 nan 0.000 0.418 410 S N 0.400 116.080 115.700 -0.034 0.000 2.387 410 S HA -0.098 4.371 4.470 -0.001 0.000 0.226 410 S C 1.266 175.847 174.600 -0.032 0.000 1.026 410 S CA 1.044 59.226 58.200 -0.030 0.000 0.972 410 S CB -0.156 63.024 63.200 -0.033 0.000 0.814 410 S HN 0.450 nan 8.310 nan 0.000 0.477 411 D N 1.157 121.543 120.400 -0.023 0.000 2.194 411 D HA 0.064 4.703 4.640 -0.001 0.000 0.204 411 D C 2.152 178.464 176.300 0.020 0.000 0.964 411 D CA 0.577 54.572 54.000 -0.008 0.000 0.846 411 D CB -0.091 40.715 40.800 0.011 0.000 0.962 411 D HN 0.305 nan 8.370 nan 0.000 0.490 412 R N 0.623 121.135 120.500 0.019 0.000 2.061 412 R HA 0.030 4.369 4.340 -0.001 0.000 0.230 412 R C 2.226 178.515 176.300 -0.019 0.000 1.140 412 R CA 1.168 57.273 56.100 0.009 0.000 0.940 412 R CB -0.399 29.912 30.300 0.018 0.000 0.839 412 R HN 0.052 nan 8.270 nan 0.000 0.429 413 A N 1.501 124.315 122.820 -0.010 0.000 2.076 413 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 413 A C 1.953 179.526 177.584 -0.018 0.000 1.160 413 A CA 1.295 53.329 52.037 -0.004 0.000 0.653 413 A CB -0.402 18.596 19.000 -0.004 0.000 0.801 413 A HN 0.237 nan 8.150 nan 0.000 0.455 414 K N -2.263 118.108 120.400 -0.048 0.000 2.520 414 K HA -0.131 4.188 4.320 -0.001 0.000 0.197 414 K C -0.530 175.937 176.600 -0.222 0.000 1.043 414 K CA 0.866 57.066 56.287 -0.146 0.000 0.944 414 K CB -0.123 32.273 32.500 -0.174 0.000 0.770 414 K HN 0.487 nan 8.250 nan 0.000 0.480 415 Y N -0.715 119.575 120.300 -0.016 0.000 2.779 415 Y HA 0.218 4.767 4.550 -0.001 0.000 0.271 415 Y C 0.653 176.559 175.900 0.010 0.000 0.940 415 Y CA -0.425 57.673 58.100 -0.002 0.000 1.112 415 Y CB 0.923 39.390 38.460 0.010 0.000 1.200 415 Y HN 0.171 nan 8.280 nan 0.000 0.643 416 G N 0.342 109.250 108.800 0.180 0.000 2.353 416 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.258 416 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.258 416 G C 0.255 175.293 174.900 0.230 0.000 1.013 416 G CA 0.408 45.611 45.100 0.172 0.000 0.622 416 G HN 0.226 nan 8.290 nan 0.000 0.535 417 I N 2.356 122.954 120.570 0.047 0.000 2.505 417 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 417 I C 0.710 176.827 176.117 -0.000 0.000 1.104 417 I CA 0.363 61.615 61.300 -0.079 0.000 1.387 417 I CB 0.225 37.944 38.000 -0.468 0.000 1.404 417 I HN 0.100 nan 8.210 nan 0.000 0.528 418 M N 4.966 124.603 119.600 0.060 0.000 2.598 418 M HA 0.316 4.796 4.480 -0.001 0.000 0.317 418 M C 0.658 177.011 176.300 0.088 0.000 1.179 418 M CA -0.718 54.627 55.300 0.076 0.000 0.936 418 M CB 1.265 33.923 32.600 0.096 0.000 1.713 418 M HN 0.278 nan 8.290 nan 0.000 0.460 419 D N 0.485 120.947 120.400 0.105 0.000 2.351 419 D HA -0.063 4.576 4.640 -0.001 0.000 0.216 419 D C 1.246 177.610 176.300 0.106 0.000 0.968 419 D CA 1.026 55.102 54.000 0.126 0.000 0.899 419 D CB -0.107 40.778 40.800 0.142 0.000 0.907 419 D HN 0.612 nan 8.370 nan 0.000 0.514 420 N N -0.434 118.328 118.700 0.103 0.000 2.220 420 N HA -0.030 4.709 4.740 -0.001 0.000 0.182 420 N C 0.365 175.935 175.510 0.100 0.000 1.023 420 N CA -0.330 52.786 53.050 0.111 0.000 0.856 420 N CB 0.228 38.790 38.487 0.125 0.000 0.997 420 N HN 0.015 nan 8.380 nan 0.000 0.429 421 L N 2.353 123.635 121.223 0.098 0.000 2.640 421 L HA -0.014 4.325 4.340 -0.001 0.000 0.280 421 L C -0.750 176.091 176.870 -0.049 0.000 1.229 421 L CA 0.755 55.628 54.840 0.056 0.000 0.919 421 L CB 0.290 42.376 42.059 0.046 0.000 1.168 421 L HN -0.193 nan 8.230 nan 0.000 0.496 422 V N 6.532 126.332 119.914 -0.190 0.000 2.680 422 V HA 0.589 4.709 4.120 -0.001 0.000 0.309 422 V C -0.046 175.851 176.094 -0.329 0.000 1.052 422 V CA -0.877 61.241 62.300 -0.303 0.000 0.908 422 V CB 1.982 33.499 31.823 -0.510 0.000 1.001 422 V HN 0.714 nan 8.190 nan 0.000 0.431 423 R N 3.006 123.400 120.500 -0.176 0.000 2.393 423 R HA 0.463 4.802 4.340 -0.001 0.000 0.315 423 R C -2.021 174.269 176.300 -0.018 0.000 0.952 423 R CA -0.450 55.607 56.100 -0.072 0.000 0.842 423 R CB 1.435 31.703 30.300 -0.054 0.000 1.163 423 R HN 0.588 nan 8.270 nan 0.000 0.450 424 F N 1.808 121.725 119.950 -0.055 0.000 2.426 424 F HA 0.284 4.810 4.527 -0.001 0.000 0.348 424 F C -0.071 175.641 175.800 -0.146 0.000 1.124 424 F CA -0.274 57.644 58.000 -0.136 0.000 1.008 424 F CB 1.912 40.825 39.000 -0.144 0.000 1.139 424 F HN 0.284 nan 8.300 nan 0.000 0.452 425 S N 6.555 122.192 115.700 -0.106 0.000 2.461 425 S HA 0.455 4.925 4.470 -0.001 0.000 0.322 425 S C -0.717 173.948 174.600 0.108 0.000 1.063 425 S CA -0.442 57.818 58.200 0.099 0.000 1.120 425 S CB -0.331 62.924 63.200 0.090 0.000 0.968 425 S HN 0.398 nan 8.310 nan 0.000 0.467 426 F N 3.813 124.052 119.950 0.482 0.000 2.504 426 F HA 0.390 4.917 4.527 -0.001 0.000 0.369 426 F C 1.542 177.515 175.800 0.288 0.000 1.082 426 F CA 0.345 58.611 58.000 0.442 0.000 1.216 426 F CB 0.540 39.740 39.000 0.334 0.000 1.108 426 F HN 0.697 nan 8.300 nan 0.000 0.554 427 G N 1.803 110.827 108.800 0.373 0.000 2.529 427 G HA2 0.208 4.168 3.960 -0.001 0.000 0.234 427 G HA3 0.208 4.168 3.960 -0.001 0.000 0.234 427 G C 0.328 175.366 174.900 0.230 0.000 1.527 427 G CA -0.340 44.896 45.100 0.227 0.000 1.062 427 G HN 0.477 nan 8.290 nan 0.000 0.558 428 V N 0.082 120.084 119.914 0.148 0.000 3.346 428 V HA 0.205 4.324 4.120 -0.001 0.000 0.309 428 V C 0.494 176.653 176.094 0.108 0.000 1.457 428 V CA 0.123 62.497 62.300 0.122 0.000 1.069 428 V CB -0.152 31.712 31.823 0.068 0.000 0.944 428 V HN 0.592 nan 8.190 nan 0.000 0.449 429 E N 0.587 120.858 120.200 0.118 0.000 2.435 429 E HA 0.078 4.427 4.350 -0.001 0.000 0.256 429 E C -0.100 176.564 176.600 0.107 0.000 1.245 429 E CA 0.084 56.540 56.400 0.094 0.000 0.989 429 E CB 0.296 30.048 29.700 0.087 0.000 0.983 429 E HN 0.243 nan 8.360 nan 0.000 0.480 430 D N -0.183 120.268 120.400 0.084 0.000 2.424 430 D HA -0.011 4.629 4.640 -0.001 0.000 0.244 430 D C 0.164 176.530 176.300 0.110 0.000 1.134 430 D CA 0.139 54.199 54.000 0.099 0.000 0.881 430 D CB 0.333 41.176 40.800 0.072 0.000 1.191 430 D HN 0.360 nan 8.370 nan 0.000 0.445 431 F N 2.944 122.905 119.950 0.019 0.000 2.091 431 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 431 F C 1.681 177.481 175.800 -0.001 0.000 1.103 431 F CA 1.686 59.684 58.000 -0.004 0.000 1.228 431 F CB 0.108 39.085 39.000 -0.038 0.000 0.984 431 F HN 0.418 nan 8.300 nan 0.000 0.477 432 D N 0.047 120.454 120.400 0.011 0.000 2.097 432 D HA -0.206 4.434 4.640 -0.001 0.000 0.195 432 D C 1.814 178.029 176.300 -0.142 0.000 0.989 432 D CA 1.616 55.563 54.000 -0.087 0.000 0.827 432 D CB -0.544 40.295 40.800 0.065 0.000 0.966 432 D HN 0.364 nan 8.370 nan 0.000 0.456 433 D N 0.839 121.202 120.400 -0.063 0.000 2.116 433 D HA -0.114 4.526 4.640 -0.001 0.000 0.193 433 D C 2.456 178.716 176.300 -0.068 0.000 0.998 433 D CA 0.503 54.478 54.000 -0.043 0.000 0.836 433 D CB -0.227 40.570 40.800 -0.004 0.000 0.951 433 D HN 0.214 nan 8.370 nan 0.000 0.449 434 L N 0.599 121.764 121.223 -0.097 0.000 1.976 434 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 434 L C 2.599 179.369 176.870 -0.167 0.000 1.071 434 L CA 1.209 56.010 54.840 -0.066 0.000 0.746 434 L CB -0.434 41.624 42.059 -0.001 0.000 0.890 434 L HN -0.012 nan 8.230 nan 0.000 0.432 435 K N 0.358 120.507 120.400 -0.419 0.000 2.074 435 K HA -0.257 4.063 4.320 -0.001 0.000 0.209 435 K C 2.077 178.569 176.600 -0.180 0.000 1.048 435 K CA 1.655 57.696 56.287 -0.410 0.000 0.926 435 K CB -0.146 31.955 32.500 -0.666 0.000 0.713 435 K HN 0.301 nan 8.250 nan 0.000 0.444 436 A N 1.163 123.902 122.820 -0.135 0.000 1.902 436 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 436 A C 1.877 179.448 177.584 -0.021 0.000 1.181 436 A CA 2.127 54.130 52.037 -0.057 0.000 0.623 436 A CB -0.788 18.188 19.000 -0.041 0.000 0.818 436 A HN 0.571 nan 8.150 nan 0.000 0.443 437 D N -0.070 120.320 120.400 -0.017 0.000 2.097 437 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 437 D C 1.778 178.117 176.300 0.065 0.000 0.989 437 D CA 1.424 55.437 54.000 0.021 0.000 0.827 437 D CB -0.234 40.582 40.800 0.026 0.000 0.966 437 D HN 0.463 nan 8.370 nan 0.000 0.456 438 I N 0.108 120.715 120.570 0.062 0.000 2.286 438 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 438 I C 2.311 178.494 176.117 0.110 0.000 1.115 438 I CA 0.652 62.034 61.300 0.137 0.000 1.392 438 I CB -0.255 37.758 38.000 0.021 0.000 1.065 438 I HN 0.140 nan 8.210 nan 0.000 0.418 439 L N 0.226 121.468 121.223 0.031 0.000 2.044 439 L HA -0.204 4.136 4.340 -0.001 0.000 0.205 439 L C 2.754 179.667 176.870 0.071 0.000 1.075 439 L CA 1.158 56.021 54.840 0.038 0.000 0.747 439 L CB -0.907 41.176 42.059 0.039 0.000 0.903 439 L HN 0.351 nan 8.230 nan 0.000 0.435 440 Q N 1.099 120.938 119.800 0.065 0.000 2.152 440 Q HA -0.257 4.082 4.340 -0.001 0.000 0.206 440 Q C 2.048 178.107 176.000 0.099 0.000 0.985 440 Q CA 2.263 58.105 55.803 0.066 0.000 0.863 440 Q CB -0.064 28.701 28.738 0.045 0.000 0.904 440 Q HN 0.498 nan 8.270 nan 0.000 0.422 441 A N 0.995 123.907 122.820 0.153 0.000 1.897 441 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 441 A C 2.285 180.049 177.584 0.300 0.000 1.181 441 A CA 0.903 53.090 52.037 0.250 0.000 0.620 441 A CB -0.667 18.529 19.000 0.328 0.000 0.821 441 A HN 0.410 nan 8.150 nan 0.000 0.443 442 L N -0.293 121.037 121.223 0.178 0.000 2.265 442 L HA -0.193 4.147 4.340 -0.001 0.000 0.215 442 L C 1.644 178.530 176.870 0.026 0.000 1.117 442 L CA 1.079 55.875 54.840 -0.074 0.000 0.782 442 L CB -0.414 41.395 42.059 -0.418 0.000 0.914 442 L HN 0.322 nan 8.230 nan 0.000 0.441 443 D N -0.906 119.542 120.400 0.080 0.000 2.149 443 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 443 D C 2.337 178.681 176.300 0.073 0.000 0.972 443 D CA 1.372 55.420 54.000 0.081 0.000 0.835 443 D CB 0.000 40.844 40.800 0.073 0.000 0.966 443 D HN 0.252 nan 8.370 nan 0.000 0.476 444 S N 0.361 116.113 115.700 0.088 0.000 2.419 444 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 444 S C 1.417 176.066 174.600 0.080 0.000 1.016 444 S CA 0.253 58.501 58.200 0.081 0.000 0.974 444 S CB -0.085 63.170 63.200 0.092 0.000 0.786 444 S HN 0.211 nan 8.310 nan 0.000 0.492 445 I N 0.000 120.623 120.570 0.089 0.000 2.984 445 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 445 I CA 0.000 61.345 61.300 0.074 0.000 1.566 445 I CB 0.000 38.028 38.000 0.046 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494