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 2i72_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSX XXXXXXXXXX AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.477 177.584 -0.179 0.000 1.274 4 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 4 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 5 P HA 0.014 nan 4.420 nan 0.000 0.263 5 P C 0.996 178.205 177.300 -0.152 0.000 1.168 5 P CA 0.228 63.195 63.100 -0.222 0.000 0.759 5 P CB 0.579 32.076 31.700 -0.339 0.000 0.782 6 Q N 2.109 121.859 119.800 -0.084 0.000 2.135 6 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 6 Q C 1.937 177.903 176.000 -0.057 0.000 0.981 6 Q CA 1.530 57.308 55.803 -0.042 0.000 0.856 6 Q CB -0.025 28.698 28.738 -0.025 0.000 0.902 6 Q HN 0.532 nan 8.270 nan 0.000 0.425 7 Q N 0.205 119.943 119.800 -0.103 0.000 2.045 7 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 7 Q C 2.027 177.938 176.000 -0.148 0.000 0.991 7 Q CA 1.923 57.654 55.803 -0.121 0.000 0.851 7 Q CB -0.177 28.467 28.738 -0.157 0.000 0.911 7 Q HN 0.525 nan 8.270 nan 0.000 0.418 8 I N 0.628 121.063 120.570 -0.225 0.000 2.179 8 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 8 I C 2.332 178.387 176.117 -0.103 0.000 1.088 8 I CA 1.436 62.608 61.300 -0.212 0.000 1.357 8 I CB -0.560 37.256 38.000 -0.307 0.000 1.051 8 I HN 0.368 nan 8.210 nan 0.000 0.409 9 N N 1.095 119.814 118.700 0.031 0.000 2.061 9 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 9 N C 1.495 177.099 175.510 0.157 0.000 1.030 9 N CA 2.007 55.178 53.050 0.202 0.000 0.856 9 N CB 0.002 38.630 38.487 0.235 0.000 1.023 9 N HN 0.219 nan 8.380 nan 0.000 0.424 10 D N -0.029 120.405 120.400 0.056 0.000 2.084 10 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 10 D C 1.931 178.242 176.300 0.018 0.000 0.985 10 D CA 0.702 54.732 54.000 0.050 0.000 0.826 10 D CB -0.462 40.347 40.800 0.014 0.000 0.978 10 D HN 0.328 nan 8.370 nan 0.000 0.456 11 I N 0.742 121.286 120.570 -0.043 0.000 2.179 11 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 11 I C 2.217 178.276 176.117 -0.096 0.000 1.088 11 I CA 0.937 62.202 61.300 -0.059 0.000 1.357 11 I CB -0.153 37.804 38.000 -0.072 0.000 1.051 11 I HN -0.182 nan 8.210 nan 0.000 0.409 12 V N 0.827 120.612 119.914 -0.214 0.000 2.255 12 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 12 V C 2.560 178.504 176.094 -0.250 0.000 1.051 12 V CA 2.342 64.422 62.300 -0.366 0.000 1.018 12 V CB -1.148 30.099 31.823 -0.961 0.000 0.641 12 V HN 0.487 nan 8.190 nan 0.000 0.445 13 H N 0.180 119.223 119.070 -0.044 0.000 2.389 13 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 13 H C 2.566 177.915 175.328 0.036 0.000 1.081 13 H CA 1.334 57.446 56.048 0.107 0.000 1.345 13 H CB -0.128 29.724 29.762 0.150 0.000 1.393 13 H HN 0.338 nan 8.280 nan 0.000 0.520 14 R N 0.192 120.758 120.500 0.111 0.000 2.127 14 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 14 R C 2.050 178.356 176.300 0.010 0.000 1.134 14 R CA 1.248 57.380 56.100 0.053 0.000 0.975 14 R CB -0.760 29.561 30.300 0.035 0.000 0.865 14 R HN 0.338 nan 8.270 nan 0.000 0.447 15 T N 1.334 115.875 114.554 -0.021 0.000 2.852 15 T HA 0.092 4.441 4.350 -0.000 0.000 0.256 15 T C 1.956 176.593 174.700 -0.105 0.000 1.038 15 T CA 0.475 62.552 62.100 -0.039 0.000 1.141 15 T CB 0.084 68.938 68.868 -0.023 0.000 0.869 15 T HN -0.010 nan 8.240 nan 0.000 0.439 16 I N 1.689 122.138 120.570 -0.201 0.000 2.406 16 I HA -0.042 4.127 4.170 -0.000 0.000 0.249 16 I C 2.585 178.422 176.117 -0.466 0.000 1.122 16 I CA 1.103 62.156 61.300 -0.412 0.000 1.431 16 I CB -1.702 35.833 38.000 -0.775 0.000 1.087 16 I HN 0.231 nan 8.210 nan 0.000 0.424 17 T N 2.530 116.901 114.554 -0.306 0.000 2.607 17 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 17 T C -0.260 174.355 174.700 -0.142 0.000 1.049 17 T CA 1.996 63.986 62.100 -0.184 0.000 1.162 17 T CB -1.271 67.619 68.868 0.036 0.000 0.863 17 T HN 0.215 nan 8.240 nan 0.000 0.424 18 P HA 0.023 nan 4.420 nan 0.000 0.218 18 P C 1.688 178.927 177.300 -0.101 0.000 1.149 18 P CA 0.619 63.676 63.100 -0.072 0.000 0.817 18 P CB -0.160 31.515 31.700 -0.041 0.000 0.785 19 L N -0.862 120.274 121.223 -0.146 0.000 1.994 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 19 L C 2.235 178.959 176.870 -0.244 0.000 1.071 19 L CA 1.809 56.542 54.840 -0.177 0.000 0.745 19 L CB -0.679 41.260 42.059 -0.200 0.000 0.892 19 L HN -0.085 nan 8.230 nan 0.000 0.431 20 I N 0.309 120.706 120.570 -0.289 0.000 2.208 20 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 20 I C 2.524 178.545 176.117 -0.160 0.000 1.097 20 I CA 1.701 62.842 61.300 -0.264 0.000 1.363 20 I CB -0.205 37.617 38.000 -0.296 0.000 1.051 20 I HN 0.443 nan 8.210 nan 0.000 0.413 21 E N 1.161 121.289 120.200 -0.120 0.000 2.072 21 E HA -0.296 4.054 4.350 -0.000 0.000 0.190 21 E C 2.034 178.597 176.600 -0.060 0.000 0.982 21 E CA 1.342 57.702 56.400 -0.067 0.000 0.803 21 E CB -0.756 28.919 29.700 -0.041 0.000 0.755 21 E HN 0.579 nan 8.360 nan 0.000 0.453 22 Q N -0.169 119.590 119.800 -0.068 0.000 2.119 22 Q HA -0.164 4.175 4.340 -0.000 0.000 0.201 22 Q C 1.630 177.601 176.000 -0.048 0.000 0.972 22 Q CA 1.384 57.159 55.803 -0.047 0.000 0.847 22 Q CB 0.010 28.724 28.738 -0.038 0.000 0.903 22 Q HN 0.257 nan 8.270 nan 0.000 0.433 23 Q N 0.353 120.098 119.800 -0.091 0.000 2.360 23 Q HA 0.088 4.428 4.340 -0.000 0.000 0.202 23 Q C -0.304 175.653 176.000 -0.072 0.000 0.915 23 Q CA 0.264 56.016 55.803 -0.085 0.000 0.943 23 Q CB 0.596 29.209 28.738 -0.208 0.000 1.064 23 Q HN 0.374 nan 8.270 nan 0.000 0.511 24 K N 0.868 121.224 120.400 -0.074 0.000 3.257 24 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 24 K C -0.601 175.967 176.600 -0.054 0.000 0.984 24 K CA 0.213 56.469 56.287 -0.052 0.000 0.739 24 K CB -1.887 30.596 32.500 -0.028 0.000 1.351 24 K HN 0.247 nan 8.250 nan 0.000 0.463 25 I N 0.942 121.456 120.570 -0.093 0.000 2.396 25 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 25 I C -0.946 175.173 176.117 0.004 0.000 1.056 25 I CA -2.202 59.059 61.300 -0.066 0.000 1.365 25 I CB 0.894 38.787 38.000 -0.179 0.000 1.407 25 I HN 0.041 nan 8.210 nan 0.000 0.509 26 P HA -0.020 nan 4.420 nan 0.000 0.216 26 P C 0.389 177.798 177.300 0.182 0.000 1.153 26 P CA 0.570 63.697 63.100 0.044 0.000 0.848 26 P CB 0.285 31.903 31.700 -0.136 0.000 0.787 27 G N -1.463 107.483 108.800 0.242 0.000 2.733 27 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 27 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 27 G C -1.952 173.201 174.900 0.422 0.000 1.422 27 G CA -0.380 44.923 45.100 0.338 0.000 0.942 27 G HN 0.038 nan 8.290 nan 0.000 0.510 28 M N 1.094 120.973 119.600 0.464 0.000 2.470 28 M HA 0.749 5.228 4.480 -0.000 0.000 0.285 28 M C -1.192 175.423 176.300 0.525 0.000 1.213 28 M CA -0.488 55.056 55.300 0.406 0.000 0.901 28 M CB 2.355 35.084 32.600 0.215 0.000 1.718 28 M HN 1.029 nan 8.290 nan 0.000 0.469 29 A N 3.151 126.138 122.820 0.278 0.000 2.386 29 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 29 A C -1.741 176.033 177.584 0.316 0.000 1.068 29 A CA -0.632 51.600 52.037 0.324 0.000 0.743 29 A CB 1.778 20.918 19.000 0.233 0.000 1.258 29 A HN 0.634 nan 8.150 nan 0.000 0.429 30 V N 0.538 120.728 119.914 0.460 0.000 2.841 30 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 30 V C -0.032 176.341 176.094 0.465 0.000 1.090 30 V CA -0.215 62.346 62.300 0.436 0.000 0.930 30 V CB 1.941 34.061 31.823 0.496 0.000 1.014 30 V HN 1.489 nan 8.190 nan 0.000 0.425 31 A N 3.658 126.691 122.820 0.355 0.000 2.343 31 A HA 0.864 5.184 4.320 -0.000 0.000 0.308 31 A C -1.043 176.670 177.584 0.214 0.000 1.092 31 A CA -0.527 51.672 52.037 0.270 0.000 0.751 31 A CB 1.649 20.792 19.000 0.238 0.000 1.203 31 A HN 0.667 nan 8.150 nan 0.000 0.452 32 V N 3.198 123.256 119.914 0.240 0.000 2.427 32 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 32 V C -0.557 175.632 176.094 0.158 0.000 1.034 32 V CA -0.278 62.142 62.300 0.201 0.000 0.893 32 V CB 1.294 33.258 31.823 0.234 0.000 0.982 32 V HN 0.707 nan 8.190 nan 0.000 0.452 33 I N 5.420 126.050 120.570 0.100 0.000 2.312 33 I HA 0.368 4.537 4.170 -0.000 0.000 0.290 33 I C -0.680 175.525 176.117 0.147 0.000 1.008 33 I CA -0.134 61.200 61.300 0.057 0.000 1.226 33 I CB 0.766 38.736 38.000 -0.049 0.000 1.371 33 I HN 0.613 nan 8.210 nan 0.000 0.468 34 Y N 5.331 125.678 120.300 0.078 0.000 2.338 34 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 34 Y C 0.388 176.331 175.900 0.072 0.000 0.968 34 Y CA -0.676 57.479 58.100 0.091 0.000 1.123 34 Y CB 1.094 39.653 38.460 0.164 0.000 1.165 34 Y HN 0.653 nan 8.280 nan 0.000 0.452 35 Q N 4.509 123.993 119.800 -0.527 0.000 2.435 35 Q HA -0.281 4.058 4.340 -0.000 0.000 0.286 35 Q C 1.080 176.975 176.000 -0.176 0.000 1.229 35 Q CA 1.333 56.905 55.803 -0.384 0.000 0.884 35 Q CB -1.454 27.024 28.738 -0.433 0.000 1.245 35 Q HN 1.335 nan 8.270 nan 0.000 0.488 36 G N -0.142 108.574 108.800 -0.140 0.000 2.176 36 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.253 36 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.253 36 G C -0.005 174.828 174.900 -0.111 0.000 0.979 36 G CA 0.571 45.597 45.100 -0.123 0.000 0.641 36 G HN 0.420 nan 8.290 nan 0.000 0.530 37 K N 1.356 121.702 120.400 -0.091 0.000 2.221 37 K HA 0.674 4.994 4.320 -0.000 0.000 0.258 37 K C -2.730 173.657 176.600 -0.355 0.000 0.944 37 K CA -2.268 53.899 56.287 -0.199 0.000 0.823 37 K CB 2.780 35.174 32.500 -0.177 0.000 1.113 37 K HN 0.056 nan 8.250 nan 0.000 0.431 38 P HA 0.215 nan 4.420 nan 0.000 0.288 38 P C -1.576 175.074 177.300 -1.082 0.000 1.267 38 P CA -0.348 62.377 63.100 -0.625 0.000 0.815 38 P CB 0.561 31.945 31.700 -0.527 0.000 0.989 39 Y N 0.963 120.959 120.300 -0.507 0.000 2.406 39 Y HA 0.453 5.002 4.550 -0.000 0.000 0.340 39 Y C -0.116 175.418 175.900 -0.610 0.000 0.975 39 Y CA -0.482 57.324 58.100 -0.490 0.000 1.056 39 Y CB 1.848 40.224 38.460 -0.140 0.000 1.210 39 Y HN 0.288 nan 8.280 nan 0.000 0.448 40 Y N 2.550 122.655 120.300 -0.326 0.000 2.409 40 Y HA 0.705 5.254 4.550 -0.000 0.000 0.339 40 Y C -0.978 174.456 175.900 -0.777 0.000 1.033 40 Y CA -1.191 56.722 58.100 -0.313 0.000 1.094 40 Y CB 1.562 39.921 38.460 -0.168 0.000 1.210 40 Y HN 0.400 nan 8.280 nan 0.000 0.456 41 F N 0.122 120.123 119.950 0.086 0.000 2.591 41 F HA 0.627 5.153 4.527 -0.000 0.000 0.309 41 F C -0.261 175.315 175.800 -0.373 0.000 1.098 41 F CA -0.788 57.047 58.000 -0.275 0.000 0.937 41 F CB 2.523 41.281 39.000 -0.403 0.000 1.250 41 F HN 0.258 nan 8.300 nan 0.000 0.447 42 T N 2.091 116.344 114.554 -0.503 0.000 2.909 42 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 42 T C -1.723 172.725 174.700 -0.420 0.000 1.073 42 T CA -0.759 61.205 62.100 -0.226 0.000 0.999 42 T CB 1.578 70.408 68.868 -0.062 0.000 1.098 42 T HN 0.467 nan 8.240 nan 0.000 0.477 43 W N 1.020 122.399 121.300 0.133 0.000 3.256 43 W HA 0.467 5.127 4.660 -0.000 0.000 0.324 43 W C 0.706 177.240 176.519 0.025 0.000 1.196 43 W CA -0.478 56.915 57.345 0.079 0.000 1.206 43 W CB 1.480 30.995 29.460 0.092 0.000 1.385 43 W HN 1.159 nan 8.180 nan 0.000 0.522 44 G N 1.578 110.455 108.800 0.128 0.000 2.552 44 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 44 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 44 G C -1.623 173.080 174.900 -0.328 0.000 1.234 44 G CA -0.089 44.971 45.100 -0.068 0.000 0.944 44 G HN 0.498 nan 8.290 nan 0.000 0.568 45 Y N 0.393 120.789 120.300 0.161 0.000 2.364 45 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 45 Y C 1.297 177.312 175.900 0.191 0.000 0.975 45 Y CA 0.082 58.265 58.100 0.138 0.000 1.089 45 Y CB 1.989 40.489 38.460 0.065 0.000 1.192 45 Y HN 0.825 nan 8.280 nan 0.000 0.454 46 A N 1.243 124.250 122.820 0.311 0.000 2.021 46 A HA -0.002 4.317 4.320 -0.000 0.000 0.216 46 A C 0.174 177.993 177.584 0.392 0.000 1.163 46 A CA 1.346 53.541 52.037 0.262 0.000 0.676 46 A CB 0.103 19.186 19.000 0.138 0.000 0.818 46 A HN 0.648 nan 8.150 nan 0.000 0.453 47 D N -1.294 119.359 120.400 0.421 0.000 2.470 47 D HA 0.333 4.972 4.640 -0.000 0.000 0.233 47 D C 0.471 176.934 176.300 0.271 0.000 1.372 47 D CA -0.443 53.820 54.000 0.438 0.000 0.994 47 D CB 0.552 41.588 40.800 0.393 0.000 1.377 47 D HN 0.094 nan 8.370 nan 0.000 0.586 48 I N 2.029 122.696 120.570 0.162 0.000 2.226 48 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 48 I C 2.375 178.397 176.117 -0.159 0.000 1.100 48 I CA 1.302 62.504 61.300 -0.163 0.000 1.374 48 I CB 0.021 37.821 38.000 -0.334 0.000 1.057 48 I HN 0.433 nan 8.210 nan 0.000 0.413 49 A N 0.663 123.450 122.820 -0.054 0.000 2.014 49 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 49 A C 2.357 179.921 177.584 -0.034 0.000 1.163 49 A CA 1.784 53.779 52.037 -0.069 0.000 0.652 49 A CB -0.575 18.378 19.000 -0.079 0.000 0.808 49 A HN 0.381 nan 8.150 nan 0.000 0.449 50 K N 0.044 120.459 120.400 0.025 0.000 2.387 50 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 50 K C 0.682 177.332 176.600 0.083 0.000 1.022 50 K CA 0.599 56.921 56.287 0.059 0.000 1.128 50 K CB -0.821 31.741 32.500 0.104 0.000 0.853 50 K HN 0.558 nan 8.250 nan 0.000 0.523 51 K N 1.440 121.871 120.400 0.052 0.000 3.012 51 K HA -0.175 4.145 4.320 -0.000 0.000 0.259 51 K C -0.458 176.354 176.600 0.353 0.000 0.989 51 K CA 0.826 57.187 56.287 0.123 0.000 0.728 51 K CB -1.432 31.116 32.500 0.079 0.000 1.260 51 K HN 0.539 nan 8.250 nan 0.000 0.480 52 Q N 0.552 120.547 119.800 0.326 0.000 2.288 52 Q HA 0.208 4.548 4.340 -0.000 0.000 0.258 52 Q C -2.104 174.056 176.000 0.267 0.000 0.957 52 Q CA -1.896 54.059 55.803 0.253 0.000 0.919 52 Q CB 0.893 29.750 28.738 0.198 0.000 1.185 52 Q HN 0.128 nan 8.270 nan 0.000 0.408 53 P HA 0.117 nan 4.420 nan 0.000 0.277 53 P C -0.215 177.103 177.300 0.030 0.000 1.240 53 P CA -0.435 62.631 63.100 -0.058 0.000 0.798 53 P CB 0.918 32.569 31.700 -0.083 0.000 0.979 54 V N 2.374 122.317 119.914 0.047 0.000 2.585 54 V HA 0.186 4.305 4.120 -0.000 0.000 0.296 54 V C 1.298 177.449 176.094 0.095 0.000 1.035 54 V CA 0.772 63.158 62.300 0.142 0.000 1.084 54 V CB 0.169 32.176 31.823 0.306 0.000 0.953 54 V HN 0.868 nan 8.190 nan 0.000 0.483 55 T N 1.460 116.069 114.554 0.091 0.000 2.773 55 T HA 0.350 4.699 4.350 -0.000 0.000 0.278 55 T C 0.532 175.258 174.700 0.044 0.000 1.011 55 T CA -0.714 61.407 62.100 0.036 0.000 1.014 55 T CB 1.547 70.412 68.868 -0.005 0.000 1.293 55 T HN 0.440 nan 8.240 nan 0.000 0.554 56 Q N -0.354 119.416 119.800 -0.052 0.000 2.500 56 Q HA -0.050 4.290 4.340 -0.000 0.000 0.213 56 Q C 1.322 177.245 176.000 -0.128 0.000 0.974 56 Q CA 1.129 56.844 55.803 -0.146 0.000 0.918 56 Q CB -0.118 28.428 28.738 -0.319 0.000 0.980 56 Q HN 0.558 nan 8.270 nan 0.000 0.505 57 Q N -0.994 118.756 119.800 -0.083 0.000 2.247 57 Q HA 0.100 4.440 4.340 -0.000 0.000 0.211 57 Q C -0.125 175.864 176.000 -0.018 0.000 0.861 57 Q CA 0.208 55.949 55.803 -0.103 0.000 0.949 57 Q CB 0.970 29.627 28.738 -0.134 0.000 1.115 57 Q HN 0.055 nan 8.270 nan 0.000 0.507 58 T N 1.346 115.922 114.554 0.038 0.000 2.928 58 T HA 0.190 4.540 4.350 -0.000 0.000 0.305 58 T C 0.002 174.721 174.700 0.032 0.000 1.035 58 T CA 0.093 62.195 62.100 0.005 0.000 1.145 58 T CB 0.296 69.139 68.868 -0.042 0.000 0.963 58 T HN 0.136 nan 8.240 nan 0.000 0.545 59 L N 3.722 124.928 121.223 -0.027 0.000 2.292 59 L HA 0.527 4.866 4.340 -0.000 0.000 0.284 59 L C -0.536 176.291 176.870 -0.072 0.000 1.065 59 L CA -0.548 54.294 54.840 0.004 0.000 0.806 59 L CB 0.509 42.513 42.059 -0.091 0.000 1.175 59 L HN 0.543 nan 8.230 nan 0.000 0.431 60 F N 0.466 120.445 119.950 0.049 0.000 2.532 60 F HA 0.335 4.862 4.527 -0.000 0.000 0.321 60 F C 0.395 175.978 175.800 -0.362 0.000 1.089 60 F CA -0.893 57.092 58.000 -0.024 0.000 0.926 60 F CB 1.488 40.617 39.000 0.215 0.000 1.168 60 F HN 0.400 nan 8.300 nan 0.000 0.459 61 E N 3.104 122.814 120.200 -0.817 0.000 2.415 61 E HA 0.065 4.415 4.350 -0.000 0.000 0.260 61 E C 0.596 177.138 176.600 -0.097 0.000 1.016 61 E CA 0.066 56.172 56.400 -0.490 0.000 0.924 61 E CB 0.610 29.931 29.700 -0.631 0.000 0.961 61 E HN 0.618 nan 8.360 nan 0.000 0.459 62 L N 3.057 124.291 121.223 0.020 0.000 2.395 62 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 62 L C 1.525 178.498 176.870 0.171 0.000 1.130 62 L CA 0.488 55.405 54.840 0.127 0.000 0.826 62 L CB -0.974 41.165 42.059 0.133 0.000 0.941 62 L HN 0.919 nan 8.230 nan 0.000 0.451 63 G N 0.518 109.421 108.800 0.172 0.000 2.634 63 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.309 63 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.309 63 G C 0.876 175.923 174.900 0.245 0.000 1.265 63 G CA 0.471 45.705 45.100 0.225 0.000 0.998 63 G HN 0.233 nan 8.290 nan 0.000 0.551 64 S N -0.048 115.796 115.700 0.240 0.000 2.507 64 S HA 0.052 4.521 4.470 -0.000 0.000 0.235 64 S C 2.375 177.098 174.600 0.205 0.000 0.988 64 S CA 1.226 59.578 58.200 0.255 0.000 0.944 64 S CB -0.065 63.326 63.200 0.318 0.000 0.762 64 S HN 0.712 nan 8.310 nan 0.000 0.526 65 V N 1.878 121.901 119.914 0.181 0.000 2.688 65 V HA -0.172 3.947 4.120 -0.000 0.000 0.256 65 V C 2.174 178.371 176.094 0.171 0.000 1.084 65 V CA 1.599 63.981 62.300 0.136 0.000 1.103 65 V CB -0.911 31.019 31.823 0.177 0.000 0.688 65 V HN 0.472 nan 8.190 nan 0.000 0.480 66 S N -0.145 115.692 115.700 0.228 0.000 2.402 66 S HA -0.264 4.205 4.470 -0.000 0.000 0.233 66 S C 1.892 176.639 174.600 0.244 0.000 1.030 66 S CA 1.457 59.824 58.200 0.279 0.000 1.003 66 S CB -0.317 62.986 63.200 0.173 0.000 0.813 66 S HN 0.654 nan 8.310 nan 0.000 0.477 67 K N 0.938 121.441 120.400 0.170 0.000 2.211 67 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 67 K C 2.473 179.101 176.600 0.047 0.000 1.047 67 K CA 1.621 57.992 56.287 0.141 0.000 0.935 67 K CB -0.529 32.082 32.500 0.185 0.000 0.728 67 K HN 0.650 nan 8.250 nan 0.000 0.452 68 T N -1.301 113.177 114.554 -0.126 0.000 2.904 68 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 68 T C 1.739 176.436 174.700 -0.004 0.000 1.059 68 T CA 0.744 62.596 62.100 -0.413 0.000 1.137 68 T CB -0.326 67.873 68.868 -1.114 0.000 0.879 68 T HN 0.005 nan 8.240 nan 0.000 0.467 69 F N 2.216 122.202 119.950 0.059 0.000 2.113 69 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 69 F C 3.018 178.866 175.800 0.079 0.000 1.103 69 F CA 1.356 59.340 58.000 -0.027 0.000 1.248 69 F CB -1.147 37.725 39.000 -0.214 0.000 0.999 69 F HN 0.128 nan 8.300 nan 0.000 0.475 70 T N -0.618 114.133 114.554 0.327 0.000 2.788 70 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 70 T C 2.322 177.217 174.700 0.325 0.000 1.044 70 T CA 1.446 63.754 62.100 0.347 0.000 1.139 70 T CB -0.988 68.079 68.868 0.333 0.000 0.867 70 T HN 0.442 nan 8.240 nan 0.000 0.454 71 G N 0.737 109.697 108.800 0.267 0.000 2.402 71 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 71 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 71 G C 1.696 176.764 174.900 0.280 0.000 1.162 71 G CA 0.611 45.869 45.100 0.263 0.000 0.777 71 G HN 0.428 nan 8.290 nan 0.000 0.539 72 V N 0.720 120.808 119.914 0.289 0.000 2.358 72 V HA -0.115 4.004 4.120 -0.000 0.000 0.246 72 V C 2.671 178.889 176.094 0.208 0.000 1.047 72 V CA 1.608 64.088 62.300 0.300 0.000 1.035 72 V CB -0.354 31.752 31.823 0.471 0.000 0.658 72 V HN 0.358 nan 8.190 nan 0.000 0.452 73 L N 1.180 122.493 121.223 0.151 0.000 2.083 73 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 73 L C 2.295 179.164 176.870 -0.001 0.000 1.083 73 L CA 2.381 57.225 54.840 0.007 0.000 0.752 73 L CB -1.142 40.824 42.059 -0.154 0.000 0.899 73 L HN 0.257 nan 8.230 nan 0.000 0.433 74 G N -1.035 107.815 108.800 0.084 0.000 2.402 74 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 74 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 74 G C 1.534 176.535 174.900 0.168 0.000 1.162 74 G CA 0.512 45.658 45.100 0.077 0.000 0.777 74 G HN 0.578 nan 8.290 nan 0.000 0.539 75 G N 0.692 109.619 108.800 0.211 0.000 2.442 75 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 75 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 75 G C 1.451 176.410 174.900 0.099 0.000 1.141 75 G CA 1.458 46.655 45.100 0.162 0.000 0.763 75 G HN 0.528 nan 8.290 nan 0.000 0.554 76 D N 0.443 120.887 120.400 0.073 0.000 2.144 76 D HA 0.075 4.715 4.640 -0.000 0.000 0.200 76 D C 2.634 178.936 176.300 0.003 0.000 0.978 76 D CA 1.361 55.381 54.000 0.033 0.000 0.833 76 D CB -0.277 40.532 40.800 0.015 0.000 0.961 76 D HN 0.241 nan 8.370 nan 0.000 0.470 77 A N -0.024 122.783 122.820 -0.021 0.000 1.969 77 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 77 A C 2.293 179.866 177.584 -0.018 0.000 1.169 77 A CA 0.912 52.919 52.037 -0.051 0.000 0.635 77 A CB -0.687 18.241 19.000 -0.120 0.000 0.810 77 A HN 0.389 nan 8.150 nan 0.000 0.445 78 I N -0.308 120.274 120.570 0.019 0.000 2.202 78 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 78 I C 2.900 179.040 176.117 0.039 0.000 1.091 78 I CA 1.085 62.411 61.300 0.044 0.000 1.368 78 I CB -0.284 37.764 38.000 0.081 0.000 1.058 78 I HN 0.327 nan 8.210 nan 0.000 0.410 79 A N 0.572 123.415 122.820 0.037 0.000 2.015 79 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 79 A C 2.307 179.902 177.584 0.018 0.000 1.163 79 A CA 1.279 53.334 52.037 0.030 0.000 0.646 79 A CB -0.506 18.513 19.000 0.031 0.000 0.806 79 A HN 0.340 nan 8.150 nan 0.000 0.448 80 R N -1.705 118.801 120.500 0.010 0.000 2.240 80 R HA 0.163 4.503 4.340 -0.000 0.000 0.203 80 R C 1.337 177.642 176.300 0.008 0.000 1.011 80 R CA 0.593 56.694 56.100 0.002 0.000 1.007 80 R CB -0.068 30.225 30.300 -0.013 0.000 0.911 80 R HN 0.677 nan 8.270 nan 0.000 0.468 81 G N 0.937 109.748 108.800 0.018 0.000 2.141 81 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 81 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 81 G C 0.494 175.416 174.900 0.036 0.000 0.982 81 G CA 0.426 45.543 45.100 0.029 0.000 0.662 81 G HN 0.423 nan 8.290 nan 0.000 0.527 82 E N -0.575 119.638 120.200 0.022 0.000 2.170 82 E HA 0.241 4.591 4.350 -0.000 0.000 0.191 82 E C 1.520 178.160 176.600 0.067 0.000 0.981 82 E CA 1.160 57.577 56.400 0.028 0.000 0.830 82 E CB 0.196 29.885 29.700 -0.018 0.000 0.775 82 E HN 0.909 nan 8.360 nan 0.000 0.470 83 I N -2.874 117.714 120.570 0.030 0.000 3.174 83 I HA 0.512 4.681 4.170 -0.000 0.000 0.313 83 I C -1.271 174.901 176.117 0.091 0.000 1.155 83 I CA -1.217 60.101 61.300 0.030 0.000 0.977 83 I CB 2.322 40.157 38.000 -0.275 0.000 1.248 83 I HN -0.368 nan 8.210 nan 0.000 0.453 84 K N 2.250 122.742 120.400 0.153 0.000 2.464 84 K HA 0.504 4.824 4.320 -0.000 0.000 0.253 84 K C 0.003 176.684 176.600 0.135 0.000 0.933 84 K CA -0.747 55.618 56.287 0.131 0.000 0.801 84 K CB 2.785 35.365 32.500 0.133 0.000 1.271 84 K HN 0.630 nan 8.250 nan 0.000 0.430 85 L N 1.058 122.341 121.223 0.100 0.000 2.362 85 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 85 L C 1.762 178.664 176.870 0.054 0.000 1.134 85 L CA 1.163 56.044 54.840 0.068 0.000 0.807 85 L CB -0.176 41.878 42.059 -0.009 0.000 0.927 85 L HN 0.667 nan 8.230 nan 0.000 0.447 86 S N -2.915 112.830 115.700 0.075 0.000 2.558 86 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 86 S C 0.528 175.192 174.600 0.108 0.000 0.975 86 S CA -0.359 57.882 58.200 0.068 0.000 0.912 86 S CB -0.240 62.998 63.200 0.063 0.000 0.776 86 S HN 0.196 nan 8.310 nan 0.000 0.526 87 D N 3.994 124.492 120.400 0.164 0.000 2.341 87 D HA 0.332 4.972 4.640 -0.000 0.000 0.245 87 D C -2.481 173.956 176.300 0.229 0.000 1.106 87 D CA -1.649 52.475 54.000 0.206 0.000 0.905 87 D CB 0.899 41.901 40.800 0.337 0.000 1.202 87 D HN 0.165 nan 8.370 nan 0.000 0.426 88 P HA 0.032 nan 4.420 nan 0.000 0.271 88 P C 0.651 178.111 177.300 0.267 0.000 1.216 88 P CA -0.181 63.048 63.100 0.215 0.000 0.776 88 P CB 0.643 32.438 31.700 0.159 0.000 0.881 89 T N 1.285 116.031 114.554 0.320 0.000 2.685 89 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 89 T C 1.710 176.539 174.700 0.215 0.000 1.034 89 T CA 2.738 65.022 62.100 0.306 0.000 1.149 89 T CB -1.173 67.901 68.868 0.342 0.000 0.860 89 T HN 0.665 nan 8.240 nan 0.000 0.449 90 T N 0.401 115.044 114.554 0.148 0.000 2.962 90 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 90 T C 1.760 176.472 174.700 0.020 0.000 1.088 90 T CA 1.231 63.368 62.100 0.062 0.000 1.127 90 T CB -0.269 68.632 68.868 0.055 0.000 0.883 90 T HN 0.440 nan 8.240 nan 0.000 0.493 91 K N 0.356 120.730 120.400 -0.045 0.000 2.152 91 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 91 K C 1.120 177.481 176.600 -0.399 0.000 1.048 91 K CA 1.349 57.469 56.287 -0.278 0.000 0.933 91 K CB -0.203 32.012 32.500 -0.475 0.000 0.721 91 K HN 0.589 nan 8.250 nan 0.000 0.447 92 Y N -2.700 117.633 120.300 0.055 0.000 2.444 92 Y HA 0.152 4.702 4.550 -0.000 0.000 0.249 92 Y C 0.120 176.062 175.900 0.070 0.000 1.134 92 Y CA -0.712 57.402 58.100 0.024 0.000 1.261 92 Y CB 0.610 39.053 38.460 -0.029 0.000 1.143 92 Y HN 0.093 nan 8.280 nan 0.000 0.523 93 W N 2.522 123.817 121.300 -0.008 0.000 2.237 93 W HA 0.407 5.067 4.660 -0.000 0.000 0.289 93 W C -2.472 173.990 176.519 -0.096 0.000 0.988 93 W CA -3.714 53.584 57.345 -0.078 0.000 1.671 93 W CB 1.040 30.403 29.460 -0.162 0.000 1.746 93 W HN -0.073 nan 8.180 nan 0.000 0.380 94 P HA -0.244 nan 4.420 nan 0.000 0.216 94 P C 1.036 178.299 177.300 -0.061 0.000 1.150 94 P CA 2.171 65.286 63.100 0.025 0.000 0.843 94 P CB 0.479 32.200 31.700 0.034 0.000 0.787 95 E N -1.216 118.923 120.200 -0.101 0.000 2.472 95 E HA -0.069 4.281 4.350 -0.000 0.000 0.200 95 E C 0.500 176.841 176.600 -0.431 0.000 1.046 95 E CA 0.304 56.567 56.400 -0.228 0.000 0.871 95 E CB -0.768 28.822 29.700 -0.183 0.000 0.806 95 E HN 0.146 nan 8.360 nan 0.000 0.533 96 L N 1.874 122.769 121.223 -0.545 0.000 2.384 96 L HA 0.111 4.451 4.340 -0.000 0.000 0.258 96 L C 0.780 177.486 176.870 -0.274 0.000 1.266 96 L CA 0.387 54.866 54.840 -0.602 0.000 1.162 96 L CB -0.352 41.204 42.059 -0.838 0.000 1.375 96 L HN 0.081 nan 8.230 nan 0.000 0.420 97 T N -1.011 113.444 114.554 -0.165 0.000 3.060 97 T HA 0.344 4.694 4.350 -0.000 0.000 0.249 97 T C 0.908 175.627 174.700 0.032 0.000 1.079 97 T CA 0.226 62.298 62.100 -0.046 0.000 1.013 97 T CB 0.049 68.889 68.868 -0.047 0.000 0.975 97 T HN 0.475 nan 8.240 nan 0.000 0.518 98 A N 2.931 125.795 122.820 0.073 0.000 2.511 98 A HA 0.355 4.674 4.320 -0.000 0.000 0.242 98 A C 1.604 179.320 177.584 0.219 0.000 1.069 98 A CA -0.538 51.594 52.037 0.157 0.000 0.763 98 A CB 0.408 19.539 19.000 0.218 0.000 1.001 98 A HN 0.421 nan 8.150 nan 0.000 0.498 99 K N 2.643 123.109 120.400 0.110 0.000 2.365 99 K HA -0.160 4.160 4.320 -0.000 0.000 0.199 99 K C 1.447 178.077 176.600 0.051 0.000 1.045 99 K CA 1.256 57.589 56.287 0.078 0.000 0.962 99 K CB -0.260 32.257 32.500 0.028 0.000 0.759 99 K HN 0.895 nan 8.250 nan 0.000 0.469 100 Q N 0.210 120.007 119.800 -0.005 0.000 2.364 100 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 100 Q C 0.906 176.798 176.000 -0.179 0.000 0.970 100 Q CA 1.001 56.701 55.803 -0.172 0.000 0.888 100 Q CB -0.525 27.986 28.738 -0.378 0.000 0.951 100 Q HN 0.468 nan 8.270 nan 0.000 0.469 101 W N 1.802 123.147 121.300 0.074 0.000 3.180 101 W HA 0.074 4.734 4.660 -0.000 0.000 0.254 101 W C 1.788 178.373 176.519 0.111 0.000 1.318 101 W CA 0.197 57.618 57.345 0.126 0.000 1.608 101 W CB -0.202 29.323 29.460 0.108 0.000 1.124 101 W HN 0.251 nan 8.180 nan 0.000 0.694 102 N N 0.878 119.710 118.700 0.220 0.000 2.051 102 N HA -0.194 4.546 4.740 -0.000 0.000 0.199 102 N C 1.764 177.385 175.510 0.185 0.000 1.045 102 N CA 2.519 55.670 53.050 0.168 0.000 0.884 102 N CB -0.946 37.601 38.487 0.099 0.000 1.082 102 N HN 0.060 nan 8.380 nan 0.000 0.495 103 G N -0.898 107.999 108.800 0.162 0.000 3.518 103 G HA2 0.319 4.278 3.960 -0.000 0.000 0.273 103 G HA3 0.319 4.278 3.960 -0.000 0.000 0.273 103 G C -0.082 174.991 174.900 0.288 0.000 1.199 103 G CA -0.375 44.843 45.100 0.197 0.000 0.899 103 G HN 0.306 nan 8.290 nan 0.000 0.533 104 I N 2.809 123.571 120.570 0.319 0.000 2.301 104 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 104 I C 0.863 177.267 176.117 0.479 0.000 1.046 104 I CA -0.418 61.151 61.300 0.447 0.000 1.282 104 I CB 1.035 39.234 38.000 0.332 0.000 1.409 104 I HN 0.074 nan 8.210 nan 0.000 0.484 105 T N 2.866 117.696 114.554 0.461 0.000 2.912 105 T HA 0.436 4.786 4.350 -0.000 0.000 0.280 105 T C 1.300 176.123 174.700 0.205 0.000 0.989 105 T CA -0.874 61.361 62.100 0.224 0.000 0.995 105 T CB 1.448 70.332 68.868 0.026 0.000 1.077 105 T HN 0.409 nan 8.240 nan 0.000 0.531 106 L N 0.313 121.654 121.223 0.196 0.000 2.079 106 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 106 L C 2.575 179.464 176.870 0.032 0.000 1.081 106 L CA 1.002 55.974 54.840 0.219 0.000 0.752 106 L CB -0.871 41.349 42.059 0.269 0.000 0.896 106 L HN 0.609 nan 8.230 nan 0.000 0.433 107 L N -0.456 120.718 121.223 -0.082 0.000 2.013 107 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 107 L C 2.726 179.549 176.870 -0.078 0.000 1.073 107 L CA 1.970 56.690 54.840 -0.200 0.000 0.753 107 L CB -0.788 41.150 42.059 -0.203 0.000 0.890 107 L HN 0.255 nan 8.230 nan 0.000 0.432 108 H N -0.475 118.666 119.070 0.119 0.000 2.353 108 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 108 H C 2.397 177.733 175.328 0.012 0.000 1.090 108 H CA 1.912 58.023 56.048 0.105 0.000 1.327 108 H CB -0.446 29.402 29.762 0.143 0.000 1.383 108 H HN 0.375 nan 8.280 nan 0.000 0.508 109 L N 0.057 121.372 121.223 0.154 0.000 2.017 109 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 109 L C 2.817 179.607 176.870 -0.134 0.000 1.073 109 L CA 1.070 55.965 54.840 0.091 0.000 0.745 109 L CB -0.599 41.586 42.059 0.211 0.000 0.894 109 L HN 0.216 nan 8.230 nan 0.000 0.432 110 A N -0.295 122.265 122.820 -0.432 0.000 2.019 110 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 110 A C 2.076 179.245 177.584 -0.692 0.000 1.164 110 A CA 2.172 53.706 52.037 -0.838 0.000 0.644 110 A CB -0.668 17.451 19.000 -1.468 0.000 0.805 110 A HN 0.550 nan 8.150 nan 0.000 0.449 111 T N -6.712 107.553 114.554 -0.482 0.000 3.084 111 T HA 0.322 4.672 4.350 -0.000 0.000 0.270 111 T C 0.305 174.818 174.700 -0.312 0.000 1.008 111 T CA 0.313 62.186 62.100 -0.379 0.000 0.900 111 T CB -0.619 68.326 68.868 0.129 0.000 1.084 111 T HN 0.736 nan 8.240 nan 0.000 0.538 112 Y N 1.104 121.402 120.300 -0.003 0.000 4.272 112 Y HA -0.267 4.283 4.550 -0.000 0.000 0.232 112 Y C 1.063 176.943 175.900 -0.034 0.000 1.149 112 Y CA 0.529 58.629 58.100 0.001 0.000 1.961 112 Y CB -3.000 35.481 38.460 0.037 0.000 1.611 112 Y HN 0.573 nan 8.280 nan 0.000 0.682 113 T N -4.158 110.395 114.554 -0.002 0.000 3.266 113 T HA 0.687 5.036 4.350 -0.000 0.000 0.278 113 T C 1.267 175.922 174.700 -0.075 0.000 1.010 113 T CA 0.112 62.121 62.100 -0.151 0.000 0.909 113 T CB 0.813 69.314 68.868 -0.612 0.000 1.122 113 T HN 0.492 nan 8.240 nan 0.000 0.536 114 A N 1.172 124.023 122.820 0.051 0.000 2.119 114 A HA 0.594 4.914 4.320 -0.000 0.000 0.217 114 A C 1.919 179.579 177.584 0.127 0.000 1.153 114 A CA 0.619 52.681 52.037 0.042 0.000 0.692 114 A CB -0.738 18.285 19.000 0.038 0.000 0.799 114 A HN 1.458 nan 8.150 nan 0.000 0.458 115 G N -3.220 105.734 108.800 0.258 0.000 2.148 115 G HA2 0.391 4.351 3.960 -0.000 0.000 0.120 115 G HA3 0.391 4.351 3.960 -0.000 0.000 0.120 115 G C 0.969 176.013 174.900 0.239 0.000 1.034 115 G CA 0.341 45.657 45.100 0.359 0.000 0.710 115 G HN 1.980 nan 8.290 nan 0.000 0.495 116 G N -0.707 108.263 108.800 0.284 0.000 2.181 116 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.152 116 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.152 116 G C 0.354 175.383 174.900 0.214 0.000 1.026 116 G CA -0.096 44.998 45.100 -0.011 0.000 0.699 116 G HN 1.179 nan 8.290 nan 0.000 0.497 117 L N 1.761 122.994 121.223 0.017 0.000 2.525 117 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 117 L C -0.975 175.872 176.870 -0.039 0.000 1.218 117 L CA -1.162 53.459 54.840 -0.364 0.000 0.878 117 L CB 0.376 42.178 42.059 -0.429 0.000 1.127 117 L HN 0.092 nan 8.230 nan 0.000 0.492 118 P HA -0.031 nan 4.420 nan 0.000 0.271 118 P C 0.531 177.873 177.300 0.070 0.000 1.218 118 P CA -0.507 62.650 63.100 0.095 0.000 0.780 118 P CB 0.962 32.761 31.700 0.165 0.000 0.901 119 L N 2.058 123.314 121.223 0.056 0.000 2.021 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 119 L C 0.787 177.663 176.870 0.011 0.000 1.074 119 L CA 2.149 57.003 54.840 0.023 0.000 0.760 119 L CB -0.953 41.134 42.059 0.046 0.000 0.889 119 L HN 0.456 nan 8.230 nan 0.000 0.433 120 Q N -1.124 118.683 119.800 0.012 0.000 2.309 120 Q HA 0.501 4.841 4.340 -0.000 0.000 0.264 120 Q C -0.879 175.071 176.000 -0.083 0.000 1.008 120 Q CA -0.893 54.898 55.803 -0.019 0.000 0.853 120 Q CB 2.417 31.136 28.738 -0.032 0.000 1.314 120 Q HN -0.015 nan 8.270 nan 0.000 0.448 121 V N 3.554 123.381 119.914 -0.146 0.000 2.521 121 V HA 0.147 4.266 4.120 -0.000 0.000 0.286 121 V C -2.050 173.832 176.094 -0.353 0.000 1.034 121 V CA -1.395 60.647 62.300 -0.430 0.000 1.045 121 V CB 0.176 31.804 31.823 -0.326 0.000 0.974 121 V HN 0.667 nan 8.190 nan 0.000 0.480 122 P HA 0.048 nan 4.420 nan 0.000 0.264 122 P C 0.232 177.432 177.300 -0.166 0.000 1.183 122 P CA 0.062 63.020 63.100 -0.237 0.000 0.763 122 P CB 0.440 32.009 31.700 -0.217 0.000 0.807 123 D N 1.834 122.181 120.400 -0.087 0.000 2.271 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.207 123 D C 1.537 177.812 176.300 -0.042 0.000 0.983 123 D CA 1.070 55.042 54.000 -0.048 0.000 0.878 123 D CB -0.095 40.692 40.800 -0.021 0.000 0.920 123 D HN 0.558 nan 8.370 nan 0.000 0.479 124 E N 0.298 120.468 120.200 -0.049 0.000 2.482 124 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 124 E C 0.307 176.886 176.600 -0.035 0.000 1.047 124 E CA 0.146 56.528 56.400 -0.030 0.000 0.869 124 E CB -0.046 29.644 29.700 -0.016 0.000 0.836 124 E HN 0.049 nan 8.360 nan 0.000 0.520 125 V N 1.820 121.689 119.914 -0.075 0.000 2.338 125 V HA 0.324 4.444 4.120 -0.000 0.000 0.255 125 V C 0.846 176.920 176.094 -0.034 0.000 1.082 125 V CA 0.758 63.017 62.300 -0.068 0.000 0.951 125 V CB 0.230 31.944 31.823 -0.181 0.000 1.102 125 V HN 0.369 nan 8.190 nan 0.000 0.489 126 K N 2.147 122.545 120.400 -0.004 0.000 2.792 126 K HA 0.622 4.942 4.320 -0.000 0.000 0.207 126 K C 0.171 176.780 176.600 0.015 0.000 1.103 126 K CA 0.353 56.641 56.287 0.003 0.000 1.048 126 K CB 0.875 33.377 32.500 0.003 0.000 0.777 126 K HN 0.813 nan 8.250 nan 0.000 0.468 127 S N -2.241 113.477 115.700 0.031 0.000 2.587 127 S HA 0.363 4.833 4.470 -0.000 0.000 0.269 127 S C 0.904 175.548 174.600 0.074 0.000 1.154 127 S CA 0.174 58.400 58.200 0.042 0.000 0.824 127 S CB 1.182 64.407 63.200 0.042 0.000 1.118 127 S HN 0.574 nan 8.310 nan 0.000 0.462 128 S N 0.642 116.390 115.700 0.080 0.000 2.453 128 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 128 S C 1.816 176.538 174.600 0.203 0.000 1.005 128 S CA 1.124 59.401 58.200 0.129 0.000 0.949 128 S CB -0.808 62.445 63.200 0.088 0.000 0.774 128 S HN 1.295 nan 8.310 nan 0.000 0.510 129 S N 1.365 117.152 115.700 0.146 0.000 2.470 129 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 129 S C 1.331 176.011 174.600 0.134 0.000 1.006 129 S CA 0.627 58.910 58.200 0.139 0.000 0.934 129 S CB -0.454 62.801 63.200 0.091 0.000 0.778 129 S HN 0.313 nan 8.310 nan 0.000 0.517 130 D N 1.526 121.999 120.400 0.121 0.000 2.117 130 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 130 D C 1.786 178.192 176.300 0.178 0.000 0.987 130 D CA 0.766 54.834 54.000 0.114 0.000 0.829 130 D CB -0.409 40.434 40.800 0.071 0.000 0.961 130 D HN 0.333 nan 8.370 nan 0.000 0.460 131 L N 0.318 121.681 121.223 0.233 0.000 2.027 131 L HA -0.061 4.278 4.340 -0.000 0.000 0.206 131 L C 2.135 179.336 176.870 0.551 0.000 1.074 131 L CA 1.051 56.122 54.840 0.386 0.000 0.745 131 L CB -0.683 41.617 42.059 0.400 0.000 0.898 131 L HN 0.027 nan 8.230 nan 0.000 0.433 132 L N -0.310 121.184 121.223 0.452 0.000 2.013 132 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 132 L C 2.690 179.590 176.870 0.051 0.000 1.073 132 L CA 1.894 56.811 54.840 0.129 0.000 0.753 132 L CB -0.622 41.466 42.059 0.049 0.000 0.890 132 L HN 0.222 nan 8.230 nan 0.000 0.432 133 R N -1.770 118.798 120.500 0.113 0.000 2.081 133 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 133 R C 2.255 178.636 176.300 0.134 0.000 1.131 133 R CA 1.819 57.975 56.100 0.093 0.000 0.960 133 R CB -0.594 29.764 30.300 0.097 0.000 0.856 133 R HN 0.475 nan 8.270 nan 0.000 0.436 134 F N 0.063 120.029 119.950 0.027 0.000 2.091 134 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 134 F C 1.463 177.267 175.800 0.007 0.000 1.103 134 F CA 1.603 59.578 58.000 -0.041 0.000 1.228 134 F CB -0.474 38.421 39.000 -0.174 0.000 0.984 134 F HN 0.007 nan 8.300 nan 0.000 0.477 135 Y N 0.346 120.599 120.300 -0.078 0.000 2.337 135 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 135 Y C 2.598 178.631 175.900 0.222 0.000 1.123 135 Y CA 1.223 59.308 58.100 -0.024 0.000 1.201 135 Y CB -0.820 37.627 38.460 -0.021 0.000 1.011 135 Y HN 0.117 nan 8.280 nan 0.000 0.545 136 Q N 0.225 120.118 119.800 0.156 0.000 2.084 136 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 136 Q C 1.301 177.404 176.000 0.172 0.000 0.978 136 Q CA 1.612 57.501 55.803 0.144 0.000 0.844 136 Q CB -0.546 28.194 28.738 0.003 0.000 0.898 136 Q HN 0.668 nan 8.270 nan 0.000 0.426 137 N N -0.843 117.920 118.700 0.105 0.000 2.422 137 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 137 N C -0.058 175.471 175.510 0.031 0.000 1.080 137 N CA -0.422 52.660 53.050 0.053 0.000 0.893 137 N CB 0.123 38.639 38.487 0.048 0.000 0.973 137 N HN 0.171 nan 8.380 nan 0.000 0.456 138 W N 3.104 124.313 121.300 -0.153 0.000 2.322 138 W HA 0.026 4.686 4.660 -0.000 0.000 0.328 138 W C -0.517 175.899 176.519 -0.172 0.000 1.395 138 W CA -0.043 57.168 57.345 -0.223 0.000 1.267 138 W CB 0.489 29.744 29.460 -0.341 0.000 1.259 138 W HN -0.057 nan 8.180 nan 0.000 0.560 139 Q N 8.362 127.619 119.800 -0.904 0.000 2.372 139 Q HA 0.290 4.630 4.340 -0.000 0.000 0.259 139 Q C -2.046 173.157 176.000 -1.329 0.000 0.993 139 Q CA -2.129 53.115 55.803 -0.932 0.000 0.854 139 Q CB 0.950 29.406 28.738 -0.470 0.000 1.231 139 Q HN 0.338 nan 8.270 nan 0.000 0.462 140 P HA 0.065 nan 4.420 nan 0.000 0.268 140 P C -0.021 176.875 177.300 -0.672 0.000 1.205 140 P CA 0.089 62.490 63.100 -1.164 0.000 0.771 140 P CB 0.893 32.038 31.700 -0.926 0.000 0.858 141 A N 2.763 125.163 122.820 -0.700 0.000 2.021 141 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 141 A C 0.153 177.397 177.584 -0.566 0.000 1.163 141 A CA 0.735 52.297 52.037 -0.792 0.000 0.676 141 A CB -0.197 18.009 19.000 -1.323 0.000 0.818 141 A HN 0.549 nan 8.150 nan 0.000 0.453 142 W N -2.388 118.854 121.300 -0.097 0.000 3.029 142 W HA 0.680 5.340 4.660 -0.000 0.000 0.339 142 W C 0.028 176.485 176.519 -0.103 0.000 1.198 142 W CA -1.508 55.788 57.345 -0.081 0.000 1.148 142 W CB 0.828 30.255 29.460 -0.055 0.000 1.451 142 W HN 0.139 nan 8.180 nan 0.000 0.564 143 A N 3.503 126.418 122.820 0.159 0.000 2.483 143 A HA 0.454 4.774 4.320 -0.000 0.000 0.238 143 A C -1.976 175.614 177.584 0.011 0.000 1.070 143 A CA -0.753 51.312 52.037 0.047 0.000 0.770 143 A CB -0.811 18.212 19.000 0.039 0.000 1.008 143 A HN 0.185 nan 8.150 nan 0.000 0.497 144 P HA 0.218 nan 4.420 nan 0.000 0.269 144 P C 0.770 177.890 177.300 -0.299 0.000 1.209 144 P CA 1.464 64.364 63.100 -0.332 0.000 0.776 144 P CB 0.512 31.908 31.700 -0.507 0.000 0.876 145 G N 1.570 110.128 108.800 -0.404 0.000 2.160 145 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 145 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 145 G C 0.593 175.423 174.900 -0.118 0.000 1.008 145 G CA 0.742 45.779 45.100 -0.104 0.000 0.724 145 G HN 0.771 nan 8.290 nan 0.000 0.514 146 T N -4.556 109.886 114.554 -0.186 0.000 2.989 146 T HA 0.435 4.784 4.350 -0.000 0.000 0.250 146 T C 0.634 175.163 174.700 -0.285 0.000 0.981 146 T CA 0.885 62.896 62.100 -0.148 0.000 0.980 146 T CB 0.532 69.350 68.868 -0.083 0.000 1.133 146 T HN 0.489 nan 8.240 nan 0.000 0.489 147 Q N 0.591 120.168 119.800 -0.373 0.000 2.372 147 Q HA 0.510 4.850 4.340 -0.000 0.000 0.273 147 Q C -1.365 174.451 176.000 -0.307 0.000 1.078 147 Q CA -0.846 54.650 55.803 -0.511 0.000 0.806 147 Q CB 3.102 31.126 28.738 -1.191 0.000 1.332 147 Q HN 0.225 nan 8.270 nan 0.000 0.435 148 R N 2.073 122.436 120.500 -0.229 0.000 2.254 148 R HA 0.465 4.804 4.340 -0.000 0.000 0.318 148 R C -1.430 174.908 176.300 0.063 0.000 1.031 148 R CA -0.497 55.574 56.100 -0.048 0.000 0.905 148 R CB 0.555 30.851 30.300 -0.008 0.000 1.050 148 R HN 0.494 nan 8.270 nan 0.000 0.456 149 L N 6.121 127.462 121.223 0.197 0.000 2.427 149 L HA 0.238 4.578 4.340 -0.000 0.000 0.264 149 L C -1.378 175.565 176.870 0.121 0.000 0.989 149 L CA -0.693 54.275 54.840 0.213 0.000 0.865 149 L CB 0.938 43.216 42.059 0.366 0.000 1.209 149 L HN 0.629 nan 8.230 nan 0.000 0.430 150 Y N 4.635 124.819 120.300 -0.194 0.000 2.916 150 Y HA 0.269 4.819 4.550 -0.000 0.000 0.344 150 Y C 0.133 175.858 175.900 -0.292 0.000 1.282 150 Y CA 1.119 58.869 58.100 -0.583 0.000 1.604 150 Y CB 0.330 38.523 38.460 -0.446 0.000 1.207 150 Y HN 0.827 nan 8.280 nan 0.000 0.561 151 A N 5.714 128.128 122.820 -0.676 0.000 2.491 151 A HA 0.307 4.627 4.320 -0.000 0.000 0.293 151 A C -0.110 177.394 177.584 -0.132 0.000 1.047 151 A CA -0.917 50.991 52.037 -0.214 0.000 0.735 151 A CB 0.873 19.891 19.000 0.029 0.000 1.281 151 A HN 0.776 nan 8.150 nan 0.000 0.398 152 N N 1.142 119.787 118.700 -0.091 0.000 2.188 152 N HA -0.137 4.602 4.740 -0.000 0.000 0.184 152 N C 2.047 177.626 175.510 0.115 0.000 1.018 152 N CA 1.876 54.949 53.050 0.037 0.000 0.858 152 N CB -0.139 38.413 38.487 0.110 0.000 0.989 152 N HN 0.838 nan 8.380 nan 0.000 0.426 153 S N -0.778 115.007 115.700 0.141 0.000 2.469 153 S HA -0.015 4.455 4.470 -0.000 0.000 0.238 153 S C 2.020 176.813 174.600 0.323 0.000 0.998 153 S CA 1.138 59.509 58.200 0.285 0.000 0.957 153 S CB -0.111 63.285 63.200 0.328 0.000 0.764 153 S HN 0.219 nan 8.310 nan 0.000 0.514 154 S N 1.148 116.971 115.700 0.205 0.000 2.324 154 S HA 0.234 4.704 4.470 -0.000 0.000 0.210 154 S C 1.666 176.356 174.600 0.150 0.000 1.027 154 S CA 0.467 58.774 58.200 0.179 0.000 0.945 154 S CB -0.645 62.672 63.200 0.195 0.000 0.908 154 S HN 0.546 nan 8.310 nan 0.000 0.496 155 I N 1.345 121.997 120.570 0.137 0.000 2.361 155 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 155 I C 2.204 178.399 176.117 0.130 0.000 1.133 155 I CA 1.338 62.699 61.300 0.102 0.000 1.413 155 I CB -0.641 37.404 38.000 0.075 0.000 1.073 155 I HN 0.510 nan 8.210 nan 0.000 0.424 156 G N 0.803 109.653 108.800 0.083 0.000 2.446 156 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 156 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 156 G C 1.545 176.415 174.900 -0.051 0.000 1.168 156 G CA 0.876 45.965 45.100 -0.019 0.000 0.771 156 G HN 0.374 nan 8.290 nan 0.000 0.551 157 L N -0.117 121.123 121.223 0.030 0.000 2.046 157 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 157 L C 2.442 179.268 176.870 -0.075 0.000 1.077 157 L CA 1.621 56.415 54.840 -0.077 0.000 0.747 157 L CB -0.770 41.192 42.059 -0.162 0.000 0.896 157 L HN 0.252 nan 8.230 nan 0.000 0.432 158 F N 0.307 120.197 119.950 -0.100 0.000 2.095 158 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 158 F C 2.180 177.921 175.800 -0.099 0.000 1.104 158 F CA 1.862 59.804 58.000 -0.096 0.000 1.232 158 F CB -1.041 37.914 39.000 -0.075 0.000 0.987 158 F HN 0.115 nan 8.300 nan 0.000 0.475 159 G N -0.190 108.490 108.800 -0.199 0.000 2.446 159 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 159 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 159 G C 1.834 176.611 174.900 -0.206 0.000 1.168 159 G CA 1.020 46.000 45.100 -0.201 0.000 0.771 159 G HN 0.668 nan 8.290 nan 0.000 0.551 160 A N 0.380 123.023 122.820 -0.295 0.000 1.933 160 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 160 A C 2.438 179.839 177.584 -0.303 0.000 1.175 160 A CA 1.368 53.236 52.037 -0.281 0.000 0.628 160 A CB -0.328 18.467 19.000 -0.342 0.000 0.814 160 A HN 0.375 nan 8.150 nan 0.000 0.444 161 L N -1.229 119.783 121.223 -0.353 0.000 2.131 161 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 161 L C 3.031 179.635 176.870 -0.443 0.000 1.087 161 L CA 0.783 55.410 54.840 -0.354 0.000 0.767 161 L CB -0.603 41.290 42.059 -0.276 0.000 0.917 161 L HN 0.405 nan 8.230 nan 0.000 0.441 162 A N 0.447 122.924 122.820 -0.571 0.000 1.978 162 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 162 A C 2.160 179.524 177.584 -0.366 0.000 1.170 162 A CA 1.986 53.665 52.037 -0.596 0.000 0.636 162 A CB -0.757 17.730 19.000 -0.855 0.000 0.810 162 A HN 0.360 nan 8.150 nan 0.000 0.448 163 V N -3.470 116.288 119.914 -0.261 0.000 3.608 163 V HA 0.071 4.191 4.120 -0.000 0.000 0.269 163 V C 1.695 177.701 176.094 -0.145 0.000 1.245 163 V CA 1.269 63.459 62.300 -0.183 0.000 1.138 163 V CB -0.487 31.253 31.823 -0.138 0.000 0.841 163 V HN 0.423 nan 8.190 nan 0.000 0.451 164 K N 1.197 121.506 120.400 -0.150 0.000 2.026 164 K HA -0.046 4.273 4.320 -0.000 0.000 0.208 164 K C 0.062 176.639 176.600 -0.040 0.000 1.048 164 K CA 2.026 58.259 56.287 -0.090 0.000 0.929 164 K CB -1.459 30.997 32.500 -0.073 0.000 0.713 164 K HN 0.464 nan 8.250 nan 0.000 0.439 165 P HA -0.223 nan 4.420 nan 0.000 0.215 165 P C 1.488 178.775 177.300 -0.022 0.000 1.157 165 P CA 1.832 64.940 63.100 0.014 0.000 0.874 165 P CB -0.108 31.616 31.700 0.041 0.000 0.790 166 S N -1.351 114.317 115.700 -0.053 0.000 2.402 166 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 166 S C 1.947 176.513 174.600 -0.056 0.000 1.030 166 S CA 1.583 59.746 58.200 -0.061 0.000 1.003 166 S CB -1.690 61.456 63.200 -0.091 0.000 0.813 166 S HN 0.365 nan 8.310 nan 0.000 0.477 167 G N 0.461 109.227 108.800 -0.057 0.000 2.205 167 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 167 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 167 G C -0.000 174.864 174.900 -0.060 0.000 0.980 167 G CA 0.446 45.515 45.100 -0.051 0.000 0.632 167 G HN 0.619 nan 8.290 nan 0.000 0.533 168 L N 1.813 122.990 121.223 -0.077 0.000 2.399 168 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 168 L C 1.501 178.319 176.870 -0.086 0.000 1.114 168 L CA -0.204 54.584 54.840 -0.086 0.000 0.804 168 L CB 1.281 43.272 42.059 -0.112 0.000 1.146 168 L HN 0.396 nan 8.230 nan 0.000 0.451 169 S N 0.699 116.354 115.700 -0.074 0.000 2.584 169 S HA 0.025 4.495 4.470 -0.000 0.000 0.270 169 S C 0.909 175.472 174.600 -0.060 0.000 1.346 169 S CA -0.356 57.814 58.200 -0.049 0.000 1.018 169 S CB 0.371 63.550 63.200 -0.035 0.000 0.899 169 S HN 0.557 nan 8.310 nan 0.000 0.542 170 F N 1.299 121.155 119.950 -0.158 0.000 2.091 170 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 170 F C 2.542 178.227 175.800 -0.193 0.000 1.103 170 F CA 2.369 60.259 58.000 -0.182 0.000 1.228 170 F CB -0.429 38.462 39.000 -0.182 0.000 0.984 170 F HN 0.958 nan 8.300 nan 0.000 0.477 171 E N -0.242 119.942 120.200 -0.026 0.000 2.058 171 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 171 E C 2.170 178.635 176.600 -0.226 0.000 0.997 171 E CA 1.726 58.055 56.400 -0.119 0.000 0.801 171 E CB -0.271 29.428 29.700 -0.001 0.000 0.746 171 E HN 0.628 nan 8.360 nan 0.000 0.450 172 Q N -0.069 119.629 119.800 -0.170 0.000 2.050 172 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 172 Q C 2.224 178.079 176.000 -0.242 0.000 0.980 172 Q CA 1.572 57.276 55.803 -0.164 0.000 0.840 172 Q CB -0.190 28.480 28.738 -0.114 0.000 0.898 172 Q HN 0.377 nan 8.270 nan 0.000 0.424 173 A N 0.517 123.153 122.820 -0.305 0.000 1.898 173 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 173 A C 2.029 179.323 177.584 -0.484 0.000 1.181 173 A CA 1.489 53.316 52.037 -0.351 0.000 0.620 173 A CB -0.457 18.336 19.000 -0.345 0.000 0.819 173 A HN 0.349 nan 8.150 nan 0.000 0.442 174 M N -0.070 119.099 119.600 -0.718 0.000 2.086 174 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 174 M C 2.174 177.887 176.300 -0.978 0.000 1.067 174 M CA 1.901 56.633 55.300 -0.946 0.000 1.116 174 M CB -0.619 31.255 32.600 -1.210 0.000 1.348 174 M HN 0.484 nan 8.290 nan 0.000 0.407 175 Q N -0.787 118.581 119.800 -0.719 0.000 2.045 175 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 175 Q C 2.007 177.878 176.000 -0.215 0.000 0.991 175 Q CA 2.649 58.242 55.803 -0.351 0.000 0.851 175 Q CB -1.022 27.636 28.738 -0.132 0.000 0.911 175 Q HN 0.788 nan 8.270 nan 0.000 0.418 176 T N -2.077 112.353 114.554 -0.206 0.000 3.014 176 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 176 T C 1.720 176.345 174.700 -0.125 0.000 1.078 176 T CA 0.435 62.456 62.100 -0.131 0.000 1.135 176 T CB 0.055 68.856 68.868 -0.112 0.000 0.895 176 T HN 0.181 nan 8.240 nan 0.000 0.480 177 R N -0.066 120.327 120.500 -0.179 0.000 2.254 177 R HA 0.383 4.723 4.340 -0.000 0.000 0.193 177 R C 1.610 177.854 176.300 -0.094 0.000 0.929 177 R CA 0.275 56.297 56.100 -0.131 0.000 1.038 177 R CB 0.392 30.600 30.300 -0.153 0.000 1.009 177 R HN 0.287 nan 8.270 nan 0.000 0.512 178 V N -0.723 119.100 119.914 -0.152 0.000 3.054 178 V HA 0.027 4.147 4.120 -0.000 0.000 0.227 178 V C 1.461 177.622 176.094 0.112 0.000 1.252 178 V CA 0.519 62.807 62.300 -0.020 0.000 1.279 178 V CB -0.280 31.506 31.823 -0.061 0.000 1.118 178 V HN -0.026 nan 8.190 nan 0.000 0.504 179 F N 1.564 121.440 119.950 -0.123 0.000 2.075 179 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 179 F C 2.620 178.340 175.800 -0.133 0.000 1.113 179 F CA 1.471 59.364 58.000 -0.180 0.000 1.218 179 F CB -1.253 37.552 39.000 -0.324 0.000 0.984 179 F HN 0.197 nan 8.300 nan 0.000 0.472 180 Q N -0.177 119.663 119.800 0.067 0.000 2.020 180 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 180 Q C -0.269 175.739 176.000 0.014 0.000 0.982 180 Q CA 1.752 57.558 55.803 0.005 0.000 0.838 180 Q CB -1.584 27.141 28.738 -0.021 0.000 0.899 180 Q HN 0.276 nan 8.270 nan 0.000 0.423 181 P HA -0.149 nan 4.420 nan 0.000 0.219 181 P C 0.741 178.071 177.300 0.050 0.000 1.146 181 P CA 1.222 64.338 63.100 0.028 0.000 0.808 181 P CB 0.036 31.753 31.700 0.029 0.000 0.779 182 L N -1.576 119.701 121.223 0.089 0.000 2.592 182 L HA 0.156 4.496 4.340 -0.000 0.000 0.227 182 L C 0.301 177.216 176.870 0.074 0.000 1.127 182 L CA 0.066 54.974 54.840 0.113 0.000 0.884 182 L CB -0.609 41.586 42.059 0.227 0.000 1.065 182 L HN -0.056 nan 8.230 nan 0.000 0.457 183 K N 1.040 121.461 120.400 0.034 0.000 3.150 183 K HA -0.160 4.160 4.320 -0.000 0.000 0.267 183 K C -0.385 176.193 176.600 -0.036 0.000 1.028 183 K CA 0.342 56.626 56.287 -0.007 0.000 0.753 183 K CB -1.716 30.785 32.500 0.003 0.000 1.288 183 K HN 0.295 nan 8.250 nan 0.000 0.473 184 L N 1.299 122.474 121.223 -0.080 0.000 2.475 184 L HA 0.175 4.515 4.340 -0.000 0.000 0.253 184 L C 0.890 177.508 176.870 -0.420 0.000 1.137 184 L CA -0.578 54.138 54.840 -0.207 0.000 1.058 184 L CB 0.283 42.203 42.059 -0.231 0.000 1.382 184 L HN 0.201 nan 8.230 nan 0.000 0.416 185 N N 0.021 118.504 118.700 -0.361 0.000 2.398 185 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 185 N C 0.590 175.525 175.510 -0.959 0.000 1.122 185 N CA 0.562 53.276 53.050 -0.558 0.000 0.866 185 N CB 0.331 38.594 38.487 -0.375 0.000 0.970 185 N HN 0.518 nan 8.380 nan 0.000 0.462 186 H N -0.526 118.223 119.070 -0.534 0.000 2.562 186 H HA 0.277 4.833 4.556 -0.000 0.000 0.249 186 H C -0.341 174.499 175.328 -0.813 0.000 1.195 186 H CA -0.068 55.706 56.048 -0.456 0.000 0.938 186 H CB 0.436 30.136 29.762 -0.104 0.000 1.891 186 H HN -0.132 nan 8.280 nan 0.000 0.595 187 T N 0.897 114.610 114.554 -1.402 0.000 2.848 187 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 187 T C -0.805 172.848 174.700 -1.745 0.000 0.995 187 T CA -0.521 60.734 62.100 -1.409 0.000 0.970 187 T CB 1.407 69.386 68.868 -1.482 0.000 0.976 187 T HN 0.252 nan 8.240 nan 0.000 0.441 188 W N 1.918 122.865 121.300 -0.588 0.000 3.138 188 W HA 0.551 5.210 4.660 -0.000 0.000 0.331 188 W C 0.490 176.886 176.519 -0.204 0.000 1.166 188 W CA -0.847 56.314 57.345 -0.305 0.000 1.212 188 W CB 0.965 30.252 29.460 -0.289 0.000 1.399 188 W HN 0.489 nan 8.180 nan 0.000 0.514 189 I N 1.636 122.316 120.570 0.182 0.000 2.400 189 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 189 I C 0.418 176.549 176.117 0.022 0.000 1.109 189 I CA 0.942 62.290 61.300 0.080 0.000 1.425 189 I CB -0.042 38.020 38.000 0.103 0.000 1.094 189 I HN 0.296 nan 8.210 nan 0.000 0.425 190 N N 0.945 119.675 118.700 0.049 0.000 2.407 190 N HA 0.258 4.998 4.740 -0.000 0.000 0.277 190 N C -0.904 174.522 175.510 -0.140 0.000 0.995 190 N CA -0.295 52.726 53.050 -0.049 0.000 0.903 190 N CB 2.589 41.049 38.487 -0.044 0.000 1.218 190 N HN -0.220 nan 8.380 nan 0.000 0.487 191 V N 4.619 124.364 119.914 -0.281 0.000 2.479 191 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 191 V C -1.537 174.250 176.094 -0.511 0.000 1.031 191 V CA -0.866 61.118 62.300 -0.526 0.000 1.038 191 V CB 0.254 31.702 31.823 -0.624 0.000 0.981 191 V HN 0.523 nan 8.190 nan 0.000 0.478 192 P HA 0.284 nan 4.420 nan 0.000 0.276 192 P C -2.336 174.737 177.300 -0.379 0.000 1.244 192 P CA -1.972 60.805 63.100 -0.539 0.000 0.801 192 P CB 0.547 31.819 31.700 -0.713 0.000 1.006 193 P HA -0.175 nan 4.420 nan 0.000 0.218 193 P C 1.396 178.610 177.300 -0.144 0.000 1.146 193 P CA 1.908 64.918 63.100 -0.151 0.000 0.813 193 P CB -0.406 31.233 31.700 -0.102 0.000 0.778 194 A N -0.162 122.549 122.820 -0.182 0.000 2.019 194 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 194 A C 2.007 179.517 177.584 -0.123 0.000 1.164 194 A CA 1.468 53.425 52.037 -0.135 0.000 0.644 194 A CB -0.690 18.229 19.000 -0.135 0.000 0.805 194 A HN 0.116 nan 8.150 nan 0.000 0.449 195 E N -0.745 119.328 120.200 -0.212 0.000 2.476 195 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 195 E C 1.359 177.898 176.600 -0.102 0.000 1.021 195 E CA 0.063 56.368 56.400 -0.158 0.000 0.907 195 E CB 0.012 29.520 29.700 -0.321 0.000 0.974 195 E HN 0.737 nan 8.360 nan 0.000 0.489 196 E N 1.534 121.677 120.200 -0.094 0.000 2.171 196 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 196 E C 1.999 178.618 176.600 0.032 0.000 0.997 196 E CA 1.232 57.624 56.400 -0.014 0.000 0.810 196 E CB 0.026 29.718 29.700 -0.013 0.000 0.738 196 E HN 0.154 nan 8.360 nan 0.000 0.467 197 K N 0.239 120.652 120.400 0.022 0.000 2.439 197 K HA -0.093 4.226 4.320 -0.000 0.000 0.197 197 K C 0.742 177.371 176.600 0.049 0.000 1.041 197 K CA 1.278 57.591 56.287 0.044 0.000 0.970 197 K CB -0.072 32.450 32.500 0.036 0.000 0.773 197 K HN 0.089 nan 8.250 nan 0.000 0.479 198 N N -0.148 118.576 118.700 0.040 0.000 2.280 198 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 198 N C -0.731 174.817 175.510 0.063 0.000 1.109 198 N CA -0.312 52.762 53.050 0.040 0.000 0.855 198 N CB 0.203 38.705 38.487 0.025 0.000 0.974 198 N HN 0.217 nan 8.380 nan 0.000 0.482 199 Y N 2.159 122.388 120.300 -0.117 0.000 2.504 199 Y HA 0.348 4.898 4.550 -0.000 0.000 0.351 199 Y C 0.273 176.084 175.900 -0.148 0.000 0.988 199 Y CA -1.453 56.534 58.100 -0.189 0.000 1.239 199 Y CB 0.201 38.480 38.460 -0.302 0.000 1.128 199 Y HN -0.020 nan 8.280 nan 0.000 0.525 200 A N 6.070 128.950 122.820 0.100 0.000 2.520 200 A HA -0.062 4.257 4.320 -0.000 0.000 0.235 200 A C -0.938 176.707 177.584 0.103 0.000 1.065 200 A CA -0.090 51.992 52.037 0.074 0.000 0.764 200 A CB 0.214 19.182 19.000 -0.054 0.000 1.002 200 A HN 0.930 nan 8.150 nan 0.000 0.502 201 W N 0.862 122.195 121.300 0.056 0.000 2.261 201 W HA 0.469 5.129 4.660 -0.000 0.000 0.323 201 W C 0.973 177.213 176.519 -0.466 0.000 1.243 201 W CA 0.660 57.848 57.345 -0.263 0.000 1.210 201 W CB 0.996 30.127 29.460 -0.549 0.000 1.149 201 W HN 0.944 nan 8.180 nan 0.000 0.562 202 G N 1.528 110.154 108.800 -0.291 0.000 2.507 202 G HA2 0.428 4.388 3.960 -0.000 0.000 0.271 202 G HA3 0.428 4.388 3.960 -0.000 0.000 0.271 202 G C -2.061 172.447 174.900 -0.653 0.000 1.189 202 G CA -0.437 44.234 45.100 -0.714 0.000 0.859 202 G HN 0.429 nan 8.290 nan 0.000 0.542 203 Y N -0.148 120.085 120.300 -0.110 0.000 2.327 203 Y HA 0.481 5.031 4.550 -0.000 0.000 0.325 203 Y C 0.434 176.332 175.900 -0.004 0.000 0.999 203 Y CA -0.781 57.300 58.100 -0.033 0.000 1.195 203 Y CB 2.025 40.470 38.460 -0.025 0.000 1.132 203 Y HN 0.496 nan 8.280 nan 0.000 0.455 204 R N 2.086 122.649 120.500 0.105 0.000 2.439 204 R HA 0.524 4.864 4.340 -0.000 0.000 0.310 204 R C 0.239 176.585 176.300 0.077 0.000 0.955 204 R CA 0.378 56.530 56.100 0.088 0.000 0.853 204 R CB 1.064 31.403 30.300 0.065 0.000 1.171 204 R HN 0.894 nan 8.270 nan 0.000 0.449 205 E N 2.212 122.455 120.200 0.071 0.000 2.294 205 E HA -0.233 4.117 4.350 -0.000 0.000 0.228 205 E C 0.764 177.394 176.600 0.051 0.000 1.253 205 E CA 1.497 57.927 56.400 0.051 0.000 0.716 205 E CB -2.388 27.332 29.700 0.034 0.000 1.184 205 E HN 1.395 nan 8.360 nan 0.000 0.374 206 G N -3.520 105.330 108.800 0.084 0.000 2.159 206 G HA2 0.208 4.168 3.960 -0.000 0.000 0.256 206 G HA3 0.208 4.168 3.960 -0.000 0.000 0.256 206 G C 0.589 175.562 174.900 0.123 0.000 0.977 206 G CA 1.608 46.759 45.100 0.085 0.000 0.652 206 G HN 2.151 nan 8.290 nan 0.000 0.531 207 K N -0.258 120.203 120.400 0.102 0.000 2.159 207 K HA 0.964 5.284 4.320 -0.000 0.000 0.266 207 K C 0.275 176.834 176.600 -0.068 0.000 0.975 207 K CA 0.331 56.627 56.287 0.014 0.000 0.865 207 K CB 1.494 33.978 32.500 -0.026 0.000 1.087 207 K HN 1.900 nan 8.250 nan 0.000 0.446 208 A N 1.474 124.140 122.820 -0.257 0.000 2.451 208 A HA 0.543 4.862 4.320 -0.000 0.000 0.266 208 A C 0.306 177.689 177.584 -0.334 0.000 1.119 208 A CA 0.194 51.868 52.037 -0.606 0.000 0.786 208 A CB -0.765 17.642 19.000 -0.988 0.000 1.061 208 A HN 1.820 nan 8.150 nan 0.000 0.503 209 V N 1.271 121.130 119.914 -0.090 0.000 2.841 209 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 209 V C -0.629 175.597 176.094 0.221 0.000 1.090 209 V CA -0.808 61.558 62.300 0.110 0.000 0.930 209 V CB 1.112 32.979 31.823 0.073 0.000 1.014 209 V HN 0.933 nan 8.190 nan 0.000 0.425 210 H N 1.233 120.448 119.070 0.240 0.000 2.616 210 H HA 0.658 5.214 4.556 -0.000 0.000 0.353 210 H C -0.265 175.159 175.328 0.160 0.000 1.170 210 H CA -1.008 55.097 56.048 0.095 0.000 1.212 210 H CB 2.265 31.918 29.762 -0.183 0.000 1.653 210 H HN 0.762 nan 8.280 nan 0.000 0.537 211 V N 2.964 123.071 119.914 0.322 0.000 2.617 211 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 211 V C -0.002 176.219 176.094 0.212 0.000 1.040 211 V CA 0.223 62.674 62.300 0.253 0.000 1.149 211 V CB 0.199 32.177 31.823 0.258 0.000 0.914 211 V HN 0.853 nan 8.190 nan 0.000 0.487 212 S N 7.165 122.975 115.700 0.183 0.000 2.632 212 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 212 S C -2.445 172.244 174.600 0.149 0.000 1.260 212 S CA -1.248 57.039 58.200 0.146 0.000 1.010 212 S CB 0.869 64.137 63.200 0.112 0.000 0.965 212 S HN 0.740 nan 8.310 nan 0.000 0.534 213 P HA 0.482 nan 4.420 nan 0.000 0.266 213 P C 0.025 177.373 177.300 0.081 0.000 1.195 213 P CA 0.133 63.275 63.100 0.071 0.000 0.768 213 P CB 0.267 31.993 31.700 0.043 0.000 0.838 214 G N 0.200 109.036 108.800 0.061 0.000 2.673 214 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 214 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 214 G C -1.472 173.428 174.900 0.000 0.000 1.450 214 G CA -0.457 44.684 45.100 0.068 0.000 0.837 214 G HN 0.526 nan 8.290 nan 0.000 0.505 215 A N 0.389 123.202 122.820 -0.011 0.000 2.520 215 A HA 0.566 4.885 4.320 -0.000 0.000 0.245 215 A C 1.375 178.921 177.584 -0.064 0.000 1.072 215 A CA 0.504 52.516 52.037 -0.042 0.000 0.761 215 A CB -0.421 18.553 19.000 -0.044 0.000 1.004 215 A HN 1.770 nan 8.150 nan 0.000 0.499 216 L N 0.576 121.727 121.223 -0.121 0.000 4.232 216 L HA -0.319 4.021 4.340 -0.000 0.000 0.415 216 L C 1.211 177.868 176.870 -0.356 0.000 1.168 216 L CA 0.634 55.352 54.840 -0.203 0.000 0.966 216 L CB -1.855 40.145 42.059 -0.099 0.000 2.052 216 L HN 0.999 nan 8.230 nan 0.000 0.887 217 D N 0.360 120.495 120.400 -0.442 0.000 2.097 217 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 217 D C 1.967 177.829 176.300 -0.730 0.000 0.989 217 D CA 1.540 54.985 54.000 -0.925 0.000 0.827 217 D CB -0.138 40.273 40.800 -0.647 0.000 0.966 217 D HN 0.453 nan 8.370 nan 0.000 0.456 218 A N 0.813 123.367 122.820 -0.444 0.000 1.892 218 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 218 A C 2.154 179.488 177.584 -0.416 0.000 1.188 218 A CA 2.148 53.998 52.037 -0.312 0.000 0.631 218 A CB -0.758 18.129 19.000 -0.188 0.000 0.822 218 A HN 0.240 nan 8.150 nan 0.000 0.447 219 E N -0.532 119.219 120.200 -0.748 0.000 2.152 219 E HA 0.132 4.482 4.350 -0.000 0.000 0.192 219 E C 2.013 178.441 176.600 -0.286 0.000 0.983 219 E CA 1.253 57.153 56.400 -0.834 0.000 0.818 219 E CB -0.235 28.953 29.700 -0.854 0.000 0.758 219 E HN 0.596 nan 8.360 nan 0.000 0.467 220 A N -0.370 122.308 122.820 -0.237 0.000 2.035 220 A HA 0.089 4.408 4.320 -0.000 0.000 0.208 220 A C 0.778 178.450 177.584 0.146 0.000 1.206 220 A CA 0.593 52.630 52.037 0.000 0.000 0.773 220 A CB 0.001 19.066 19.000 0.109 0.000 0.878 220 A HN 0.413 nan 8.150 nan 0.000 0.469 221 Y N -4.193 116.115 120.300 0.013 0.000 2.979 221 Y HA 0.497 5.046 4.550 -0.000 0.000 0.251 221 Y C 0.812 176.727 175.900 0.025 0.000 1.092 221 Y CA -0.382 57.744 58.100 0.044 0.000 1.206 221 Y CB -0.351 38.143 38.460 0.056 0.000 1.254 221 Y HN -0.014 nan 8.280 nan 0.000 0.625 222 G N 0.606 109.333 108.800 -0.123 0.000 3.126 222 G HA2 0.331 4.291 3.960 -0.000 0.000 0.224 222 G HA3 0.331 4.291 3.960 -0.000 0.000 0.224 222 G C -0.199 174.669 174.900 -0.054 0.000 1.142 222 G CA 0.089 45.121 45.100 -0.113 0.000 0.759 222 G HN 0.128 nan 8.290 nan 0.000 0.550 223 V N 0.693 120.581 119.914 -0.042 0.000 2.546 223 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 223 V C -0.285 175.718 176.094 -0.152 0.000 1.050 223 V CA -0.400 61.824 62.300 -0.128 0.000 0.981 223 V CB 1.403 33.070 31.823 -0.260 0.000 0.990 223 V HN 0.139 nan 8.190 nan 0.000 0.474 224 K N 2.510 122.778 120.400 -0.219 0.000 2.270 224 K HA 0.777 5.097 4.320 -0.000 0.000 0.255 224 K C -0.514 175.947 176.600 -0.231 0.000 0.936 224 K CA -0.159 55.987 56.287 -0.235 0.000 0.809 224 K CB 2.022 34.284 32.500 -0.397 0.000 1.131 224 K HN 0.696 nan 8.250 nan 0.000 0.427 225 S N 0.219 115.848 115.700 -0.119 0.000 2.638 225 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 225 S C -1.198 173.449 174.600 0.079 0.000 1.157 225 S CA -0.718 57.415 58.200 -0.110 0.000 0.826 225 S CB 1.069 64.182 63.200 -0.145 0.000 1.139 225 S HN 0.674 nan 8.310 nan 0.000 0.474 226 T N 0.207 114.799 114.554 0.063 0.000 2.944 226 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 226 T C 1.257 176.042 174.700 0.142 0.000 1.010 226 T CA -0.586 61.598 62.100 0.141 0.000 1.025 226 T CB 0.846 69.734 68.868 0.034 0.000 1.079 226 T HN 0.397 nan 8.240 nan 0.000 0.516 227 I N 0.888 121.556 120.570 0.163 0.000 2.264 227 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 227 I C 2.371 178.578 176.117 0.150 0.000 1.111 227 I CA 1.533 62.928 61.300 0.158 0.000 1.382 227 I CB -0.620 37.492 38.000 0.187 0.000 1.060 227 I HN 0.829 nan 8.210 nan 0.000 0.418 228 E N -0.162 120.004 120.200 -0.055 0.000 2.047 228 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 228 E C 1.740 178.398 176.600 0.095 0.000 0.987 228 E CA 1.426 57.796 56.400 -0.050 0.000 0.799 228 E CB -0.151 29.399 29.700 -0.249 0.000 0.752 228 E HN 0.482 nan 8.360 nan 0.000 0.449 229 D N 0.125 120.557 120.400 0.054 0.000 2.117 229 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 229 D C 1.854 178.253 176.300 0.166 0.000 0.982 229 D CA 0.889 54.926 54.000 0.063 0.000 0.828 229 D CB -0.019 40.748 40.800 -0.055 0.000 0.967 229 D HN 0.058 nan 8.370 nan 0.000 0.464 230 M N 0.473 120.187 119.600 0.190 0.000 2.117 230 M HA -0.045 4.434 4.480 -0.000 0.000 0.262 230 M C 2.264 178.739 176.300 0.291 0.000 1.065 230 M CA 0.824 56.298 55.300 0.289 0.000 1.114 230 M CB -1.214 31.539 32.600 0.254 0.000 1.361 230 M HN -0.011 nan 8.290 nan 0.000 0.408 231 A N -0.142 122.829 122.820 0.251 0.000 1.908 231 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 231 A C 2.393 180.050 177.584 0.121 0.000 1.181 231 A CA 2.124 54.274 52.037 0.188 0.000 0.627 231 A CB -0.740 18.414 19.000 0.257 0.000 0.818 231 A HN 0.483 nan 8.150 nan 0.000 0.445 232 R N -1.473 119.120 120.500 0.155 0.000 2.092 232 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 232 R C 2.141 178.539 176.300 0.162 0.000 1.119 232 R CA 1.354 57.524 56.100 0.117 0.000 0.970 232 R CB -0.400 29.973 30.300 0.122 0.000 0.864 232 R HN 0.821 nan 8.270 nan 0.000 0.440 233 W N 0.542 121.862 121.300 0.034 0.000 2.318 233 W HA -0.246 4.414 4.660 -0.000 0.000 0.313 233 W C 1.403 177.868 176.519 -0.089 0.000 1.221 233 W CA 1.468 58.827 57.345 0.023 0.000 1.266 233 W CB -0.088 29.430 29.460 0.095 0.000 1.150 233 W HN -0.001 nan 8.180 nan 0.000 0.496 234 V N 1.246 121.088 119.914 -0.120 0.000 2.295 234 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 234 V C 2.387 178.150 176.094 -0.552 0.000 1.049 234 V CA 2.338 64.368 62.300 -0.450 0.000 1.024 234 V CB -1.148 30.543 31.823 -0.220 0.000 0.648 234 V HN 0.242 nan 8.190 nan 0.000 0.447 235 Q N 0.039 119.661 119.800 -0.296 0.000 2.112 235 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 235 Q C 2.469 178.286 176.000 -0.304 0.000 0.987 235 Q CA 2.106 57.751 55.803 -0.264 0.000 0.858 235 Q CB -0.342 28.311 28.738 -0.142 0.000 0.905 235 Q HN 0.632 nan 8.270 nan 0.000 0.420 236 S N 0.958 116.492 115.700 -0.276 0.000 2.368 236 S HA -0.105 4.364 4.470 -0.000 0.000 0.225 236 S C 1.554 175.904 174.600 -0.417 0.000 1.030 236 S CA 1.081 59.125 58.200 -0.260 0.000 0.999 236 S CB -0.232 62.889 63.200 -0.131 0.000 0.844 236 S HN 0.383 nan 8.310 nan 0.000 0.459 237 N N 1.156 119.437 118.700 -0.698 0.000 2.331 237 N HA 0.108 4.848 4.740 -0.000 0.000 0.180 237 N C 1.600 176.618 175.510 -0.819 0.000 1.019 237 N CA 0.549 53.090 53.050 -0.848 0.000 0.881 237 N CB -0.171 37.560 38.487 -1.261 0.000 0.972 237 N HN 0.338 nan 8.380 nan 0.000 0.435 238 L N 0.868 121.596 121.223 -0.825 0.000 2.109 238 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 238 L C 0.476 177.164 176.870 -0.303 0.000 1.086 238 L CA 1.052 55.573 54.840 -0.533 0.000 0.760 238 L CB 0.063 41.849 42.059 -0.456 0.000 0.910 238 L HN 0.147 nan 8.230 nan 0.000 0.437 239 K N -1.161 119.073 120.400 -0.277 0.000 2.895 239 K HA 0.272 4.592 4.320 -0.000 0.000 0.191 239 K C -2.454 174.050 176.600 -0.159 0.000 1.117 239 K CA -1.419 54.758 56.287 -0.184 0.000 0.988 239 K CB 1.139 33.551 32.500 -0.148 0.000 1.181 239 K HN -0.202 nan 8.250 nan 0.000 0.598 240 P HA -0.176 nan 4.420 nan 0.000 0.216 240 P C 1.201 178.455 177.300 -0.076 0.000 1.150 240 P CA 0.968 63.999 63.100 -0.114 0.000 0.837 240 P CB 0.140 31.781 31.700 -0.098 0.000 0.786 241 L N -0.372 120.807 121.223 -0.072 0.000 2.353 241 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 241 L C 1.697 178.536 176.870 -0.050 0.000 1.133 241 L CA 1.245 56.053 54.840 -0.054 0.000 0.798 241 L CB -1.172 40.856 42.059 -0.052 0.000 0.922 241 L HN -0.092 nan 8.230 nan 0.000 0.445 242 D N 0.258 120.621 120.400 -0.061 0.000 2.348 242 D HA 0.054 4.694 4.640 -0.000 0.000 0.216 242 D C 0.644 176.919 176.300 -0.041 0.000 0.970 242 D CA 0.674 54.643 54.000 -0.052 0.000 0.889 242 D CB -0.031 40.732 40.800 -0.063 0.000 0.912 242 D HN 0.218 nan 8.370 nan 0.000 0.524 243 I N 1.746 122.293 120.570 -0.039 0.000 2.496 243 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 243 I C 1.504 177.612 176.117 -0.016 0.000 1.080 243 I CA -0.188 61.098 61.300 -0.022 0.000 1.404 243 I CB 0.853 38.843 38.000 -0.016 0.000 1.403 243 I HN -0.196 nan 8.210 nan 0.000 0.539 244 N N 3.756 122.450 118.700 -0.010 0.000 2.142 244 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 244 N C 0.196 175.703 175.510 -0.006 0.000 1.023 244 N CA 0.905 53.950 53.050 -0.009 0.000 0.852 244 N CB -0.129 38.353 38.487 -0.007 0.000 0.998 244 N HN 0.537 nan 8.380 nan 0.000 0.424 245 E N 1.077 121.277 120.200 -0.001 0.000 2.292 245 E HA 0.144 4.494 4.350 -0.000 0.000 0.265 245 E C 1.182 177.783 176.600 0.002 0.000 1.093 245 E CA 0.073 56.474 56.400 0.001 0.000 0.922 245 E CB 0.525 30.229 29.700 0.006 0.000 1.001 245 E HN 0.282 nan 8.360 nan 0.000 0.444 246 K N 2.378 122.777 120.400 -0.001 0.000 2.026 246 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 246 K C 2.025 178.628 176.600 0.005 0.000 1.048 246 K CA 2.234 58.520 56.287 -0.001 0.000 0.929 246 K CB -1.476 31.023 32.500 -0.002 0.000 0.713 246 K HN 0.674 nan 8.250 nan 0.000 0.439 247 T N -0.831 113.726 114.554 0.006 0.000 2.951 247 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 247 T C 1.964 176.677 174.700 0.022 0.000 1.073 247 T CA 1.230 63.337 62.100 0.011 0.000 1.134 247 T CB -0.135 68.735 68.868 0.004 0.000 0.884 247 T HN 0.195 nan 8.240 nan 0.000 0.479 248 L N 1.052 122.289 121.223 0.023 0.000 2.109 248 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 248 L C 2.770 179.664 176.870 0.039 0.000 1.086 248 L CA 1.642 56.508 54.840 0.043 0.000 0.760 248 L CB -0.969 41.119 42.059 0.048 0.000 0.910 248 L HN 0.351 nan 8.230 nan 0.000 0.437 249 Q N -1.244 118.567 119.800 0.018 0.000 2.020 249 Q HA -0.250 4.089 4.340 -0.000 0.000 0.202 249 Q C 2.107 178.111 176.000 0.007 0.000 0.982 249 Q CA 1.770 57.574 55.803 0.001 0.000 0.838 249 Q CB -0.059 28.674 28.738 -0.008 0.000 0.899 249 Q HN 0.505 nan 8.270 nan 0.000 0.423 250 Q N -0.365 119.444 119.800 0.016 0.000 2.084 250 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 250 Q C 2.080 178.110 176.000 0.050 0.000 0.978 250 Q CA 1.540 57.358 55.803 0.025 0.000 0.844 250 Q CB -0.833 27.920 28.738 0.024 0.000 0.898 250 Q HN 0.576 nan 8.270 nan 0.000 0.426 251 G N 1.040 109.878 108.800 0.062 0.000 2.469 251 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 251 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 251 G C 1.592 176.567 174.900 0.125 0.000 1.150 251 G CA 0.890 46.049 45.100 0.098 0.000 0.763 251 G HN 0.341 nan 8.290 nan 0.000 0.561 252 I N 0.196 120.821 120.570 0.093 0.000 2.179 252 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 252 I C 3.031 179.190 176.117 0.070 0.000 1.088 252 I CA 1.319 62.664 61.300 0.076 0.000 1.357 252 I CB -0.286 37.696 38.000 -0.029 0.000 1.051 252 I HN 0.245 nan 8.210 nan 0.000 0.409 253 Q N 0.316 120.139 119.800 0.038 0.000 2.224 253 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 253 Q C 2.358 178.395 176.000 0.062 0.000 0.970 253 Q CA 1.159 56.975 55.803 0.022 0.000 0.865 253 Q CB -0.038 28.699 28.738 -0.002 0.000 0.922 253 Q HN 0.558 nan 8.270 nan 0.000 0.445 254 L N -0.163 121.125 121.223 0.109 0.000 2.156 254 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 254 L C 2.374 179.409 176.870 0.274 0.000 1.095 254 L CA 0.753 55.698 54.840 0.174 0.000 0.770 254 L CB -0.399 41.769 42.059 0.182 0.000 0.914 254 L HN 0.158 nan 8.230 nan 0.000 0.439 255 A N -0.738 122.242 122.820 0.266 0.000 2.066 255 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 255 A C 2.031 179.859 177.584 0.407 0.000 1.157 255 A CA 1.008 53.261 52.037 0.360 0.000 0.670 255 A CB -0.200 19.046 19.000 0.409 0.000 0.804 255 A HN 0.478 nan 8.150 nan 0.000 0.453 256 Q N 0.165 120.112 119.800 0.246 0.000 2.280 256 Q HA 0.182 4.521 4.340 -0.000 0.000 0.201 256 Q C -0.145 175.883 176.000 0.046 0.000 0.890 256 Q CA -0.298 55.580 55.803 0.126 0.000 0.947 256 Q CB 0.397 29.123 28.738 -0.020 0.000 1.081 256 Q HN 0.488 nan 8.270 nan 0.000 0.502 257 S N 1.152 116.870 115.700 0.029 0.000 2.585 257 S HA 0.215 4.685 4.470 -0.000 0.000 0.273 257 S C 0.065 174.496 174.600 -0.280 0.000 1.339 257 S CA -0.211 57.861 58.200 -0.214 0.000 1.028 257 S CB 0.576 63.536 63.200 -0.401 0.000 0.906 257 S HN 0.234 nan 8.310 nan 0.000 0.528 258 R N 1.525 121.815 120.500 -0.349 0.000 2.204 258 R HA 0.256 4.596 4.340 -0.000 0.000 0.341 258 R C -0.410 175.709 176.300 -0.302 0.000 1.035 258 R CA -0.158 55.835 56.100 -0.179 0.000 0.887 258 R CB 0.318 30.493 30.300 -0.208 0.000 1.114 258 R HN 0.681 nan 8.270 nan 0.000 0.473 259 Y N 0.617 120.915 120.300 -0.004 0.000 2.479 259 Y HA 0.147 4.697 4.550 -0.000 0.000 0.283 259 Y C 0.116 175.689 175.900 -0.543 0.000 1.109 259 Y CA 0.332 58.255 58.100 -0.294 0.000 1.239 259 Y CB 0.539 38.844 38.460 -0.259 0.000 1.108 259 Y HN 0.463 nan 8.280 nan 0.000 0.548 260 W N -0.420 121.055 121.300 0.292 0.000 3.167 260 W HA 0.550 5.210 4.660 -0.000 0.000 0.324 260 W C -0.953 175.689 176.519 0.206 0.000 1.230 260 W CA -1.000 56.476 57.345 0.219 0.000 1.184 260 W CB 1.110 30.684 29.460 0.191 0.000 1.414 260 W HN -0.468 nan 8.180 nan 0.000 0.551 261 Q N 1.277 121.288 119.800 0.353 0.000 2.356 261 Q HA 0.656 4.996 4.340 -0.000 0.000 0.270 261 Q C -1.303 174.731 176.000 0.057 0.000 1.058 261 Q CA -0.489 55.360 55.803 0.077 0.000 0.802 261 Q CB 2.490 31.221 28.738 -0.012 0.000 1.303 261 Q HN 0.445 nan 8.270 nan 0.000 0.444 262 T N 2.580 117.114 114.554 -0.034 0.000 3.050 262 T HA 0.582 4.932 4.350 -0.000 0.000 0.310 262 T C 0.363 175.018 174.700 -0.075 0.000 0.978 262 T CA 0.744 62.828 62.100 -0.027 0.000 1.013 262 T CB 0.542 69.412 68.868 0.004 0.000 1.000 262 T HN 1.036 nan 8.240 nan 0.000 0.447 263 G N 5.103 113.857 108.800 -0.077 0.000 2.574 263 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.301 263 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.301 263 G C 0.537 175.359 174.900 -0.130 0.000 1.166 263 G CA 0.704 45.755 45.100 -0.082 0.000 0.971 263 G HN 0.670 nan 8.290 nan 0.000 0.542 264 D N 0.942 121.270 120.400 -0.121 0.000 2.354 264 D HA 0.133 4.773 4.640 -0.000 0.000 0.209 264 D C 1.295 177.468 176.300 -0.211 0.000 1.015 264 D CA 0.284 54.203 54.000 -0.136 0.000 0.867 264 D CB 0.209 40.965 40.800 -0.074 0.000 0.933 264 D HN 0.338 nan 8.370 nan 0.000 0.520 265 M N 0.816 120.297 119.600 -0.197 0.000 2.318 265 M HA 0.231 4.711 4.480 -0.000 0.000 0.347 265 M C -1.427 174.712 176.300 -0.268 0.000 1.175 265 M CA -0.420 54.824 55.300 -0.093 0.000 1.075 265 M CB 1.186 33.824 32.600 0.065 0.000 1.614 265 M HN -0.234 nan 8.290 nan 0.000 0.456 266 Y N 2.037 122.452 120.300 0.191 0.000 2.377 266 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 266 Y C -0.200 175.868 175.900 0.280 0.000 1.011 266 Y CA -0.651 57.575 58.100 0.211 0.000 1.093 266 Y CB 1.376 39.927 38.460 0.152 0.000 1.201 266 Y HN 0.553 nan 8.280 nan 0.000 0.455 267 Q N 2.049 122.139 119.800 0.482 0.000 2.296 267 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 267 Q C 0.007 176.317 176.000 0.517 0.000 0.942 267 Q CA -0.220 55.875 55.803 0.487 0.000 0.939 267 Q CB 1.095 30.142 28.738 0.515 0.000 1.198 267 Q HN 0.892 nan 8.270 nan 0.000 0.429 268 G N 2.784 111.861 108.800 0.462 0.000 2.641 268 G HA2 0.480 4.440 3.960 -0.000 0.000 0.239 268 G HA3 0.480 4.440 3.960 -0.000 0.000 0.239 268 G C -0.907 174.182 174.900 0.314 0.000 1.402 268 G CA -0.837 44.559 45.100 0.493 0.000 1.046 268 G HN 0.602 nan 8.290 nan 0.000 0.565 269 L N 1.083 122.459 121.223 0.255 0.000 2.270 269 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 269 L C 1.430 178.359 176.870 0.097 0.000 1.059 269 L CA 0.398 55.259 54.840 0.036 0.000 0.839 269 L CB 0.489 42.543 42.059 -0.009 0.000 1.221 269 L HN 1.026 nan 8.230 nan 0.000 0.431 270 G N 2.150 110.977 108.800 0.045 0.000 4.148 270 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 270 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 270 G C 0.087 175.045 174.900 0.095 0.000 1.373 270 G CA -0.023 45.103 45.100 0.044 0.000 0.940 270 G HN 0.543 nan 8.290 nan 0.000 0.610 271 W N 2.423 123.854 121.300 0.218 0.000 2.209 271 W HA 0.517 5.177 4.660 -0.000 0.000 0.344 271 W C 0.867 177.529 176.519 0.238 0.000 1.285 271 W CA 0.061 57.524 57.345 0.197 0.000 1.267 271 W CB 0.300 29.849 29.460 0.148 0.000 1.167 271 W HN 0.387 nan 8.180 nan 0.000 0.574 272 E N 1.568 122.107 120.200 0.566 0.000 2.288 272 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 272 E C -0.919 175.997 176.600 0.527 0.000 0.885 272 E CA -1.198 55.505 56.400 0.505 0.000 0.767 272 E CB 1.896 31.867 29.700 0.451 0.000 1.220 272 E HN 0.184 nan 8.360 nan 0.000 0.427 273 M N 1.885 121.751 119.600 0.443 0.000 2.501 273 M HA 0.455 4.935 4.480 -0.000 0.000 0.293 273 M C -1.646 174.898 176.300 0.406 0.000 1.192 273 M CA -0.370 55.134 55.300 0.340 0.000 0.886 273 M CB 1.796 34.532 32.600 0.227 0.000 1.710 273 M HN 0.307 nan 8.290 nan 0.000 0.457 274 L N 0.268 121.692 121.223 0.335 0.000 2.350 274 L HA 0.580 4.920 4.340 -0.000 0.000 0.260 274 L C -0.888 176.174 176.870 0.319 0.000 1.015 274 L CA -0.602 54.438 54.840 0.334 0.000 0.821 274 L CB 1.937 44.092 42.059 0.161 0.000 1.370 274 L HN 0.594 nan 8.230 nan 0.000 0.416 275 D N 0.889 121.473 120.400 0.307 0.000 2.455 275 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 275 D C -0.991 175.465 176.300 0.259 0.000 1.138 275 D CA 0.479 54.614 54.000 0.225 0.000 0.877 275 D CB 0.772 41.671 40.800 0.166 0.000 1.187 275 D HN 0.340 nan 8.370 nan 0.000 0.451 276 W N 4.547 125.904 121.300 0.096 0.000 2.438 276 W HA 0.326 4.986 4.660 -0.000 0.000 0.324 276 W C -2.336 174.229 176.519 0.076 0.000 1.119 276 W CA -2.239 55.174 57.345 0.114 0.000 1.221 276 W CB 1.046 30.591 29.460 0.141 0.000 1.253 276 W HN 0.330 nan 8.180 nan 0.000 0.555 277 P HA 0.171 nan 4.420 nan 0.000 0.272 277 P C -1.277 175.695 177.300 -0.547 0.000 1.223 277 P CA -0.152 62.154 63.100 -1.325 0.000 0.784 277 P CB 2.111 33.191 31.700 -1.033 0.000 0.923 278 V N 1.843 121.459 119.914 -0.496 0.000 2.709 278 V HA 0.277 4.397 4.120 -0.000 0.000 0.308 278 V C -0.338 175.608 176.094 -0.247 0.000 1.062 278 V CA -0.983 61.191 62.300 -0.210 0.000 0.901 278 V CB 1.758 33.539 31.823 -0.070 0.000 1.003 278 V HN 0.628 nan 8.190 nan 0.000 0.425 279 N N 7.599 126.146 118.700 -0.255 0.000 2.440 279 N HA 0.243 4.982 4.740 -0.000 0.000 0.265 279 N C -1.849 173.373 175.510 -0.479 0.000 1.239 279 N CA -1.391 51.465 53.050 -0.322 0.000 0.909 279 N CB 1.418 39.763 38.487 -0.235 0.000 1.066 279 N HN 0.389 nan 8.380 nan 0.000 0.474 280 P HA -0.057 nan 4.420 nan 0.000 0.240 280 P C -0.242 176.697 177.300 -0.602 0.000 1.186 280 P CA 0.956 63.396 63.100 -1.101 0.000 0.755 280 P CB 0.334 30.947 31.700 -1.811 0.000 0.870 281 D N -2.085 118.059 120.400 -0.427 0.000 2.348 281 D HA -0.005 4.635 4.640 -0.000 0.000 0.283 281 D C 0.687 176.864 176.300 -0.204 0.000 1.096 281 D CA 0.327 54.153 54.000 -0.289 0.000 0.863 281 D CB 0.169 40.805 40.800 -0.274 0.000 1.465 281 D HN 0.043 nan 8.370 nan 0.000 0.515 295 A N 3.448 126.310 122.820 0.069 0.000 2.309 295 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 295 A C 0.274 177.796 177.584 -0.102 0.000 1.206 295 A CA -0.276 51.772 52.037 0.018 0.000 0.850 295 A CB 0.269 19.329 19.000 0.100 0.000 1.118 295 A HN 0.690 nan 8.150 nan 0.000 0.523 296 R N 3.063 123.474 120.500 -0.148 0.000 2.561 296 R HA 0.408 4.748 4.340 -0.000 0.000 0.297 296 R C -3.104 173.067 176.300 -0.216 0.000 0.969 296 R CA -1.968 54.044 56.100 -0.147 0.000 0.879 296 R CB 1.751 32.008 30.300 -0.073 0.000 1.178 296 R HN 0.398 nan 8.270 nan 0.000 0.445 297 P HA -0.028 nan 4.420 nan 0.000 0.266 297 P C -0.277 176.958 177.300 -0.108 0.000 1.195 297 P CA -0.193 62.787 63.100 -0.200 0.000 0.768 297 P CB 0.624 32.239 31.700 -0.142 0.000 0.838 298 V N 0.085 119.949 119.914 -0.085 0.000 2.815 298 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 298 V C -0.245 175.959 176.094 0.183 0.000 1.064 298 V CA -1.058 61.275 62.300 0.055 0.000 0.952 298 V CB 2.068 33.911 31.823 0.034 0.000 1.020 298 V HN 0.327 nan 8.190 nan 0.000 0.439 299 K N 2.418 122.969 120.400 0.251 0.000 2.213 299 K HA 0.748 5.067 4.320 -0.000 0.000 0.270 299 K C 0.010 176.827 176.600 0.363 0.000 1.002 299 K CA -0.349 56.085 56.287 0.245 0.000 0.868 299 K CB 1.510 34.096 32.500 0.143 0.000 1.093 299 K HN 1.164 nan 8.250 nan 0.000 0.454 300 A N 4.499 127.510 122.820 0.318 0.000 2.440 300 A HA 0.279 4.599 4.320 -0.000 0.000 0.251 300 A C -0.357 177.199 177.584 -0.047 0.000 1.089 300 A CA -0.350 51.700 52.037 0.022 0.000 0.779 300 A CB -0.026 18.951 19.000 -0.038 0.000 1.022 300 A HN 0.679 nan 8.150 nan 0.000 0.492 301 I N 2.276 122.744 120.570 -0.170 0.000 2.307 301 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 301 I C 0.037 176.064 176.117 -0.150 0.000 1.021 301 I CA 0.759 62.000 61.300 -0.099 0.000 1.224 301 I CB 1.551 39.510 38.000 -0.068 0.000 1.376 301 I HN 0.531 nan 8.210 nan 0.000 0.470 302 T N 6.844 121.343 114.554 -0.090 0.000 2.864 302 T HA 0.504 4.854 4.350 -0.000 0.000 0.310 302 T C -1.945 172.721 174.700 -0.057 0.000 1.040 302 T CA -0.959 61.093 62.100 -0.079 0.000 0.977 302 T CB 0.817 69.658 68.868 -0.046 0.000 0.976 302 T HN 0.391 nan 8.240 nan 0.000 0.459 303 P HA 0.518 nan 4.420 nan 0.000 0.278 303 P C -3.023 174.193 177.300 -0.141 0.000 1.266 303 P CA -2.017 61.029 63.100 -0.090 0.000 0.807 303 P CB -0.002 31.659 31.700 -0.065 0.000 1.094 304 P HA 0.030 nan 4.420 nan 0.000 0.264 304 P C -0.306 176.827 177.300 -0.279 0.000 1.183 304 P CA 0.515 63.412 63.100 -0.338 0.000 0.763 304 P CB -0.102 31.237 31.700 -0.601 0.000 0.807 305 T N 5.558 119.948 114.554 -0.273 0.000 2.814 305 T HA 0.240 4.590 4.350 -0.000 0.000 0.297 305 T C -2.110 172.450 174.700 -0.234 0.000 0.956 305 T CA -1.144 60.824 62.100 -0.221 0.000 1.123 305 T CB -0.194 68.536 68.868 -0.230 0.000 0.902 305 T HN 0.268 nan 8.240 nan 0.000 0.528 306 P HA 0.214 nan 4.420 nan 0.000 0.270 306 P C -0.361 176.862 177.300 -0.128 0.000 1.223 306 P CA -0.522 62.496 63.100 -0.137 0.000 0.785 306 P CB 0.266 31.909 31.700 -0.094 0.000 0.923 307 A N 2.204 124.964 122.820 -0.100 0.000 2.592 307 A HA 0.028 4.348 4.320 -0.000 0.000 0.250 307 A C 0.164 177.691 177.584 -0.095 0.000 1.017 307 A CA 0.344 52.327 52.037 -0.089 0.000 0.794 307 A CB -0.898 18.063 19.000 -0.065 0.000 0.917 307 A HN 0.362 nan 8.150 nan 0.000 0.515 308 V N 6.446 126.296 119.914 -0.107 0.000 2.364 308 V HA 0.141 4.261 4.120 -0.000 0.000 0.272 308 V C 1.531 177.584 176.094 -0.067 0.000 1.036 308 V CA -0.574 61.671 62.300 -0.092 0.000 0.880 308 V CB 0.962 32.713 31.823 -0.120 0.000 0.991 308 V HN 1.038 nan 8.190 nan 0.000 0.460 309 R N 3.828 124.297 120.500 -0.052 0.000 2.105 309 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 309 R C 1.406 177.692 176.300 -0.022 0.000 1.135 309 R CA 1.487 57.559 56.100 -0.046 0.000 0.967 309 R CB -0.299 29.977 30.300 -0.040 0.000 0.861 309 R HN 0.730 nan 8.270 nan 0.000 0.442 310 A N 2.049 124.882 122.820 0.022 0.000 3.074 310 A HA 0.193 4.513 4.320 -0.000 0.000 0.251 310 A C -0.257 177.423 177.584 0.161 0.000 1.695 310 A CA -0.177 51.930 52.037 0.117 0.000 1.343 310 A CB -0.315 18.763 19.000 0.130 0.000 1.078 310 A HN 0.255 nan 8.150 nan 0.000 0.644 311 S N -0.449 115.309 115.700 0.096 0.000 2.627 311 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 311 S C -0.777 173.886 174.600 0.106 0.000 1.127 311 S CA -0.750 57.537 58.200 0.145 0.000 0.863 311 S CB 1.137 64.366 63.200 0.049 0.000 1.121 311 S HN 0.587 nan 8.310 nan 0.000 0.479 312 W N 2.796 124.108 121.300 0.021 0.000 2.342 312 W HA 0.542 5.202 4.660 -0.000 0.000 0.310 312 W C -1.763 174.608 176.519 -0.246 0.000 1.128 312 W CA -0.623 56.660 57.345 -0.104 0.000 1.322 312 W CB 0.691 30.209 29.460 0.097 0.000 1.251 312 W HN 0.468 nan 8.180 nan 0.000 0.439 313 V N 8.290 127.781 119.914 -0.706 0.000 2.398 313 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 313 V C 0.158 175.825 176.094 -0.711 0.000 1.026 313 V CA -0.236 61.595 62.300 -0.782 0.000 0.868 313 V CB 1.186 32.074 31.823 -1.557 0.000 0.982 313 V HN 0.631 nan 8.190 nan 0.000 0.443 314 H N 3.113 122.088 119.070 -0.159 0.000 3.014 314 H HA 0.842 5.398 4.556 -0.000 0.000 0.337 314 H C -1.571 173.996 175.328 0.398 0.000 1.320 314 H CA -1.762 54.315 56.048 0.048 0.000 1.128 314 H CB 2.130 31.959 29.762 0.112 0.000 1.862 314 H HN 0.505 nan 8.280 nan 0.000 0.536 315 K N 0.881 121.364 120.400 0.138 0.000 2.561 315 K HA 0.361 4.680 4.320 -0.000 0.000 0.254 315 K C -1.174 175.523 176.600 0.162 0.000 0.942 315 K CA 0.017 56.343 56.287 0.066 0.000 0.818 315 K CB 1.562 34.093 32.500 0.050 0.000 1.306 315 K HN 1.044 nan 8.250 nan 0.000 0.435 316 T N -0.033 114.632 114.554 0.186 0.000 2.922 316 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 316 T C 0.353 175.154 174.700 0.168 0.000 1.005 316 T CA -0.476 61.776 62.100 0.253 0.000 1.061 316 T CB 1.577 70.514 68.868 0.115 0.000 1.007 316 T HN 0.606 nan 8.240 nan 0.000 0.502 317 G N -0.535 108.370 108.800 0.175 0.000 2.696 317 G HA2 0.760 4.720 3.960 -0.000 0.000 0.295 317 G HA3 0.760 4.720 3.960 -0.000 0.000 0.295 317 G C -1.572 173.423 174.900 0.158 0.000 1.398 317 G CA -0.676 44.526 45.100 0.171 0.000 0.920 317 G HN 1.146 nan 8.290 nan 0.000 0.492 318 A N 0.224 123.137 122.820 0.155 0.000 2.574 318 A HA 0.961 5.280 4.320 -0.000 0.000 0.297 318 A C -0.030 177.647 177.584 0.155 0.000 1.062 318 A CA 0.088 52.219 52.037 0.157 0.000 0.686 318 A CB 1.660 20.715 19.000 0.093 0.000 1.285 318 A HN 1.820 nan 8.150 nan 0.000 0.403 319 T N -1.849 112.835 114.554 0.217 0.000 2.773 319 T HA 0.635 4.985 4.350 -0.000 0.000 0.278 319 T C 1.369 176.182 174.700 0.188 0.000 1.011 319 T CA 0.152 62.365 62.100 0.188 0.000 1.014 319 T CB 0.995 70.026 68.868 0.273 0.000 1.293 319 T HN 1.576 nan 8.240 nan 0.000 0.554 320 G N -0.158 108.737 108.800 0.159 0.000 2.469 320 G HA2 0.086 4.046 3.960 -0.000 0.000 0.219 320 G HA3 0.086 4.046 3.960 -0.000 0.000 0.219 320 G C 1.154 176.146 174.900 0.155 0.000 1.150 320 G CA 0.716 45.896 45.100 0.132 0.000 0.763 320 G HN 1.206 nan 8.290 nan 0.000 0.561 321 G N -1.470 107.465 108.800 0.224 0.000 3.377 321 G HA2 0.494 4.454 3.960 -0.000 0.000 0.257 321 G HA3 0.494 4.454 3.960 -0.000 0.000 0.257 321 G C -0.444 174.432 174.900 -0.040 0.000 1.038 321 G CA -0.485 44.669 45.100 0.090 0.000 0.809 321 G HN 0.202 nan 8.290 nan 0.000 0.526 322 F N -0.607 119.484 119.950 0.235 0.000 2.599 322 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 322 F C 0.274 176.219 175.800 0.241 0.000 1.076 322 F CA -0.988 57.188 58.000 0.293 0.000 0.937 322 F CB 2.522 41.715 39.000 0.321 0.000 1.282 322 F HN 0.032 nan 8.300 nan 0.000 0.460 323 G N 0.702 109.774 108.800 0.453 0.000 2.732 323 G HA2 0.575 4.535 3.960 -0.000 0.000 0.295 323 G HA3 0.575 4.535 3.960 -0.000 0.000 0.295 323 G C -1.629 173.441 174.900 0.283 0.000 1.456 323 G CA -0.728 44.529 45.100 0.261 0.000 1.050 323 G HN 0.770 nan 8.290 nan 0.000 0.525 324 S N 0.658 116.493 115.700 0.225 0.000 2.627 324 S HA 0.863 5.333 4.470 -0.000 0.000 0.283 324 S C -1.591 173.197 174.600 0.313 0.000 1.127 324 S CA -1.002 57.351 58.200 0.254 0.000 0.863 324 S CB 2.515 65.857 63.200 0.237 0.000 1.121 324 S HN 1.212 nan 8.310 nan 0.000 0.479 325 Y N -0.007 120.391 120.300 0.164 0.000 2.480 325 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 325 Y C -1.999 174.039 175.900 0.231 0.000 1.127 325 Y CA -0.868 57.343 58.100 0.184 0.000 1.037 325 Y CB 1.592 40.162 38.460 0.183 0.000 1.320 325 Y HN 0.791 nan 8.280 nan 0.000 0.446 326 V N 4.445 124.180 119.914 -0.299 0.000 2.638 326 V HA 0.976 5.096 4.120 -0.000 0.000 0.306 326 V C -0.804 175.014 176.094 -0.459 0.000 1.052 326 V CA -0.307 61.908 62.300 -0.141 0.000 0.885 326 V CB 1.478 33.475 31.823 0.291 0.000 0.999 326 V HN 0.993 nan 8.190 nan 0.000 0.424 327 A N 4.714 127.288 122.820 -0.411 0.000 2.520 327 A HA 1.036 5.356 4.320 -0.000 0.000 0.298 327 A C -1.268 175.990 177.584 -0.543 0.000 1.051 327 A CA -0.508 51.126 52.037 -0.672 0.000 0.690 327 A CB 1.780 20.249 19.000 -0.885 0.000 1.281 327 A HN 1.395 nan 8.150 nan 0.000 0.402 328 F N -0.730 118.751 119.950 -0.782 0.000 2.668 328 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 328 F C -1.404 174.009 175.800 -0.645 0.000 1.117 328 F CA -1.249 56.368 58.000 -0.639 0.000 0.951 328 F CB 1.287 39.984 39.000 -0.504 0.000 1.323 328 F HN 0.288 nan 8.300 nan 0.000 0.451 329 I N 2.571 122.933 120.570 -0.346 0.000 2.495 329 I HA 0.335 4.505 4.170 -0.000 0.000 0.277 329 I C -2.086 173.907 176.117 -0.207 0.000 1.045 329 I CA -1.850 59.212 61.300 -0.396 0.000 1.135 329 I CB 1.831 39.425 38.000 -0.677 0.000 1.241 329 I HN 0.392 nan 8.210 nan 0.000 0.469 330 P HA -0.210 nan 4.420 nan 0.000 0.216 330 P C 1.396 178.628 177.300 -0.114 0.000 1.150 330 P CA 1.181 64.234 63.100 -0.079 0.000 0.843 330 P CB 0.305 31.972 31.700 -0.054 0.000 0.787 331 E N -0.183 119.948 120.200 -0.114 0.000 2.209 331 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 331 E C 1.132 177.670 176.600 -0.103 0.000 0.993 331 E CA 1.004 57.354 56.400 -0.082 0.000 0.819 331 E CB -0.003 29.677 29.700 -0.033 0.000 0.745 331 E HN 0.090 nan 8.360 nan 0.000 0.477 332 K N -0.043 120.259 120.400 -0.164 0.000 2.358 332 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 332 K C 0.001 176.495 176.600 -0.177 0.000 1.030 332 K CA 0.069 56.257 56.287 -0.165 0.000 1.097 332 K CB 0.726 33.093 32.500 -0.222 0.000 0.862 332 K HN 0.131 nan 8.250 nan 0.000 0.534 333 E N 0.746 120.843 120.200 -0.171 0.000 2.513 333 E HA -0.224 4.126 4.350 -0.000 0.000 0.257 333 E C -1.155 175.341 176.600 -0.173 0.000 1.098 333 E CA 0.137 56.433 56.400 -0.175 0.000 0.752 333 E CB -0.894 28.700 29.700 -0.177 0.000 1.324 333 E HN 0.025 nan 8.360 nan 0.000 0.403 334 L N -0.207 120.914 121.223 -0.170 0.000 2.365 334 L HA 0.827 5.167 4.340 -0.000 0.000 0.273 334 L C 0.119 176.908 176.870 -0.136 0.000 1.000 334 L CA 0.514 55.272 54.840 -0.135 0.000 0.819 334 L CB 1.960 43.921 42.059 -0.164 0.000 1.284 334 L HN 0.078 nan 8.230 nan 0.000 0.418 335 G N 4.008 112.759 108.800 -0.083 0.000 2.559 335 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 335 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 335 G C -2.221 172.667 174.900 -0.021 0.000 1.424 335 G CA -0.446 44.607 45.100 -0.080 0.000 0.786 335 G HN 0.757 nan 8.290 nan 0.000 0.485 336 I N -0.346 120.216 120.570 -0.014 0.000 2.827 336 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 336 I C -1.307 174.865 176.117 0.091 0.000 1.235 336 I CA -1.033 60.305 61.300 0.064 0.000 1.021 336 I CB 2.353 40.412 38.000 0.098 0.000 1.259 336 I HN 0.387 nan 8.210 nan 0.000 0.427 337 V N 7.099 127.105 119.914 0.153 0.000 2.531 337 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 337 V C -0.469 175.751 176.094 0.210 0.000 1.034 337 V CA -0.452 61.956 62.300 0.181 0.000 0.865 337 V CB 1.758 33.701 31.823 0.199 0.000 0.995 337 V HN 0.642 nan 8.190 nan 0.000 0.424 338 M N 6.095 125.833 119.600 0.231 0.000 2.134 338 M HA 0.620 5.100 4.480 -0.000 0.000 0.310 338 M C -1.281 175.113 176.300 0.158 0.000 0.966 338 M CA -0.151 55.285 55.300 0.225 0.000 0.922 338 M CB 1.812 34.595 32.600 0.305 0.000 1.537 338 M HN 0.405 nan 8.290 nan 0.000 0.424 339 L N 2.967 124.181 121.223 -0.013 0.000 2.356 339 L HA 0.972 5.312 4.340 -0.000 0.000 0.277 339 L C -0.486 176.202 176.870 -0.304 0.000 0.996 339 L CA -0.715 53.965 54.840 -0.267 0.000 0.822 339 L CB 1.788 43.374 42.059 -0.788 0.000 1.256 339 L HN 0.790 nan 8.230 nan 0.000 0.413 340 A N 1.946 124.843 122.820 0.128 0.000 2.475 340 A HA 0.588 4.908 4.320 -0.000 0.000 0.301 340 A C -0.397 177.541 177.584 0.591 0.000 1.059 340 A CA -0.755 51.505 52.037 0.372 0.000 0.710 340 A CB 1.287 20.502 19.000 0.359 0.000 1.288 340 A HN 0.753 nan 8.150 nan 0.000 0.408 341 N N 1.554 120.557 118.700 0.505 0.000 2.597 341 N HA 0.142 4.882 4.740 -0.000 0.000 0.269 341 N C -0.517 175.018 175.510 0.041 0.000 1.204 341 N CA -0.020 53.023 53.050 -0.010 0.000 0.947 341 N CB 0.378 38.841 38.487 -0.041 0.000 1.258 341 N HN 0.487 nan 8.380 nan 0.000 0.508 342 K N 0.603 121.110 120.400 0.178 0.000 2.535 342 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 342 K C -1.530 175.268 176.600 0.329 0.000 0.942 342 K CA -0.617 55.795 56.287 0.207 0.000 0.798 342 K CB 1.566 34.177 32.500 0.185 0.000 1.267 342 K HN 0.061 nan 8.250 nan 0.000 0.434 343 N N 4.075 122.923 118.700 0.247 0.000 2.402 343 N HA 0.053 4.793 4.740 -0.000 0.000 0.259 343 N C -1.217 174.422 175.510 0.215 0.000 1.167 343 N CA 0.173 53.348 53.050 0.207 0.000 0.949 343 N CB -0.216 38.359 38.487 0.145 0.000 1.212 343 N HN 0.385 nan 8.380 nan 0.000 0.493 344 Y N 1.554 121.900 120.300 0.077 0.000 2.587 344 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 344 Y C -2.640 173.282 175.900 0.035 0.000 1.065 344 Y CA -3.308 54.822 58.100 0.049 0.000 1.126 344 Y CB -0.271 38.214 38.460 0.042 0.000 1.279 344 Y HN 0.289 nan 8.280 nan 0.000 0.489 345 P HA 0.017 nan 4.420 nan 0.000 0.261 345 P C 0.168 177.354 177.300 -0.191 0.000 1.183 345 P CA 0.421 63.486 63.100 -0.059 0.000 0.761 345 P CB 0.667 32.383 31.700 0.027 0.000 0.785 346 N N 4.972 123.557 118.700 -0.191 0.000 2.091 346 N HA -0.163 4.576 4.740 -0.000 0.000 0.193 346 N C -0.870 174.533 175.510 -0.179 0.000 1.021 346 N CA 1.898 54.820 53.050 -0.214 0.000 0.862 346 N CB -1.789 36.608 38.487 -0.150 0.000 1.018 346 N HN 0.468 nan 8.380 nan 0.000 0.429 347 P HA 0.011 nan 4.420 nan 0.000 0.218 347 P C 1.094 178.369 177.300 -0.042 0.000 1.149 347 P CA 1.231 64.286 63.100 -0.076 0.000 0.817 347 P CB -0.054 31.615 31.700 -0.052 0.000 0.785 348 A N 0.185 123.009 122.820 0.006 0.000 1.933 348 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 348 A C 2.239 179.901 177.584 0.129 0.000 1.175 348 A CA 1.485 53.584 52.037 0.103 0.000 0.628 348 A CB -0.987 18.156 19.000 0.239 0.000 0.814 348 A HN 0.086 nan 8.150 nan 0.000 0.444 349 R N -0.735 119.779 120.500 0.023 0.000 2.070 349 R HA -0.076 4.263 4.340 -0.000 0.000 0.233 349 R C 2.059 178.281 176.300 -0.129 0.000 1.137 349 R CA 1.543 57.624 56.100 -0.033 0.000 0.945 349 R CB -0.724 29.401 30.300 -0.292 0.000 0.845 349 R HN 0.365 nan 8.270 nan 0.000 0.430 350 V N 1.666 121.402 119.914 -0.298 0.000 2.343 350 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 350 V C 2.057 178.229 176.094 0.129 0.000 1.051 350 V CA 1.985 64.189 62.300 -0.160 0.000 1.036 350 V CB -0.536 31.210 31.823 -0.128 0.000 0.654 350 V HN 0.332 nan 8.190 nan 0.000 0.451 351 D N 0.361 120.807 120.400 0.076 0.000 2.092 351 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 351 D C 2.213 178.649 176.300 0.225 0.000 0.994 351 D CA 1.821 55.901 54.000 0.134 0.000 0.828 351 D CB -0.112 40.726 40.800 0.063 0.000 0.963 351 D HN 0.364 nan 8.370 nan 0.000 0.450 352 A N 0.867 123.794 122.820 0.177 0.000 1.883 352 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 352 A C 2.425 180.157 177.584 0.247 0.000 1.186 352 A CA 2.781 54.922 52.037 0.173 0.000 0.624 352 A CB -0.998 18.076 19.000 0.123 0.000 0.822 352 A HN 0.325 nan 8.150 nan 0.000 0.444 353 A N -1.840 121.188 122.820 0.347 0.000 1.902 353 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 353 A C 2.011 179.920 177.584 0.542 0.000 1.181 353 A CA 1.584 53.908 52.037 0.479 0.000 0.623 353 A CB -0.901 18.569 19.000 0.784 0.000 0.818 353 A HN 0.830 nan 8.150 nan 0.000 0.443 354 W N 0.553 122.095 121.300 0.404 0.000 2.381 354 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 354 W C 2.367 179.022 176.519 0.226 0.000 1.205 354 W CA 1.866 59.407 57.345 0.326 0.000 1.285 354 W CB -0.049 29.461 29.460 0.084 0.000 1.133 354 W HN 0.310 nan 8.180 nan 0.000 0.521 355 Q N 0.342 120.351 119.800 0.349 0.000 2.077 355 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 355 Q C 2.206 178.202 176.000 -0.006 0.000 0.989 355 Q CA 2.319 58.212 55.803 0.150 0.000 0.853 355 Q CB -1.094 27.745 28.738 0.168 0.000 0.907 355 Q HN 0.469 nan 8.270 nan 0.000 0.418 356 I N 0.145 120.743 120.570 0.047 0.000 2.163 356 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 356 I C 2.304 178.405 176.117 -0.027 0.000 1.081 356 I CA 0.942 62.246 61.300 0.006 0.000 1.353 356 I CB -0.240 37.780 38.000 0.033 0.000 1.054 356 I HN 0.123 nan 8.210 nan 0.000 0.407 357 L N 0.056 121.278 121.223 -0.002 0.000 2.072 357 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 357 L C 2.393 179.202 176.870 -0.103 0.000 1.079 357 L CA 1.270 56.096 54.840 -0.023 0.000 0.752 357 L CB -0.944 41.142 42.059 0.046 0.000 0.906 357 L HN 0.441 nan 8.230 nan 0.000 0.436 358 N N 0.898 119.397 118.700 -0.334 0.000 2.061 358 N HA -0.236 4.503 4.740 -0.000 0.000 0.193 358 N C 1.816 177.214 175.510 -0.186 0.000 1.030 358 N CA 1.670 54.466 53.050 -0.422 0.000 0.856 358 N CB 0.133 37.865 38.487 -1.257 0.000 1.023 358 N HN 0.310 nan 8.380 nan 0.000 0.424 359 A N 0.940 123.662 122.820 -0.162 0.000 2.019 359 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 359 A C 2.147 179.712 177.584 -0.031 0.000 1.164 359 A CA 0.896 52.888 52.037 -0.075 0.000 0.644 359 A CB -0.322 18.638 19.000 -0.066 0.000 0.805 359 A HN 0.384 nan 8.150 nan 0.000 0.449 360 L N -0.753 120.464 121.223 -0.011 0.000 2.554 360 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 360 L C 1.121 178.078 176.870 0.146 0.000 1.104 360 L CA -0.196 54.681 54.840 0.062 0.000 0.866 360 L CB -0.212 41.888 42.059 0.069 0.000 1.047 360 L HN 0.578 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.853 119.800 0.088 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 361 Q CB 0.000 28.823 28.738 0.141 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481