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 3gr2_1_A 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 LDWPVNPDSI INGSDNKIAL 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 0.000 177.511 177.584 -0.122 0.000 1.274 4 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 4 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 5 P HA 0.163 nan 4.420 nan 0.000 0.265 5 P C 0.757 177.970 177.300 -0.146 0.000 1.187 5 P CA 0.041 63.022 63.100 -0.198 0.000 0.766 5 P CB 0.569 32.082 31.700 -0.311 0.000 0.820 6 Q N 1.645 121.395 119.800 -0.084 0.000 2.170 6 Q HA -0.273 4.071 4.340 0.005 0.000 0.203 6 Q C 1.949 177.909 176.000 -0.066 0.000 0.976 6 Q CA 1.465 57.239 55.803 -0.048 0.000 0.858 6 Q CB 0.012 28.732 28.738 -0.030 0.000 0.907 6 Q HN 0.539 nan 8.270 nan 0.000 0.433 7 Q N 0.206 119.940 119.800 -0.110 0.000 2.061 7 Q HA -0.203 4.140 4.340 0.005 0.000 0.204 7 Q C 1.973 177.881 176.000 -0.152 0.000 0.984 7 Q CA 1.782 57.509 55.803 -0.126 0.000 0.846 7 Q CB -0.140 28.507 28.738 -0.152 0.000 0.902 7 Q HN 0.506 nan 8.270 nan 0.000 0.421 8 I N 0.760 121.196 120.570 -0.224 0.000 2.142 8 I HA -0.291 3.882 4.170 0.005 0.000 0.240 8 I C 2.329 178.387 176.117 -0.099 0.000 1.078 8 I CA 1.410 62.586 61.300 -0.207 0.000 1.343 8 I CB -0.550 37.265 38.000 -0.309 0.000 1.046 8 I HN 0.365 nan 8.210 nan 0.000 0.405 9 N N 1.157 119.876 118.700 0.032 0.000 2.037 9 N HA -0.255 4.488 4.740 0.005 0.000 0.196 9 N C 1.507 177.085 175.510 0.113 0.000 1.034 9 N CA 2.181 55.340 53.050 0.182 0.000 0.861 9 N CB -0.056 38.558 38.487 0.211 0.000 1.039 9 N HN 0.216 nan 8.380 nan 0.000 0.427 10 D N -0.132 120.289 120.400 0.035 0.000 2.084 10 D HA -0.134 4.509 4.640 0.005 0.000 0.194 10 D C 1.945 178.237 176.300 -0.014 0.000 0.990 10 D CA 0.731 54.745 54.000 0.024 0.000 0.826 10 D CB -0.514 40.281 40.800 -0.007 0.000 0.971 10 D HN 0.349 nan 8.370 nan 0.000 0.453 11 I N 0.732 121.259 120.570 -0.072 0.000 2.163 11 I HA -0.233 3.940 4.170 0.005 0.000 0.243 11 I C 2.173 178.212 176.117 -0.130 0.000 1.085 11 I CA 1.029 62.270 61.300 -0.098 0.000 1.347 11 I CB -0.242 37.692 38.000 -0.110 0.000 1.044 11 I HN -0.180 nan 8.210 nan 0.000 0.408 12 V N 0.388 120.164 119.914 -0.229 0.000 2.237 12 V HA -0.350 3.774 4.120 0.005 0.000 0.245 12 V C 2.432 178.382 176.094 -0.240 0.000 1.046 12 V CA 2.527 64.611 62.300 -0.359 0.000 1.007 12 V CB -1.134 30.146 31.823 -0.905 0.000 0.638 12 V HN 0.495 nan 8.190 nan 0.000 0.445 13 H N -0.165 118.859 119.070 -0.077 0.000 2.353 13 H HA -0.091 4.468 4.556 0.005 0.000 0.300 13 H C 2.514 177.849 175.328 0.011 0.000 1.090 13 H CA 1.716 57.816 56.048 0.087 0.000 1.327 13 H CB -0.092 29.746 29.762 0.126 0.000 1.383 13 H HN 0.271 nan 8.280 nan 0.000 0.508 14 R N -0.545 120.003 120.500 0.080 0.000 2.189 14 R HA -0.056 4.287 4.340 0.005 0.000 0.223 14 R C 1.757 178.037 176.300 -0.033 0.000 1.092 14 R CA 1.600 57.712 56.100 0.019 0.000 0.989 14 R CB 0.085 30.385 30.300 0.000 0.000 0.876 14 R HN 0.301 nan 8.270 nan 0.000 0.457 15 T N 0.615 115.128 114.554 -0.069 0.000 2.901 15 T HA 0.074 4.427 4.350 0.005 0.000 0.252 15 T C 1.725 176.341 174.700 -0.140 0.000 1.035 15 T CA 0.527 62.571 62.100 -0.093 0.000 1.142 15 T CB 0.153 68.965 68.868 -0.093 0.000 0.869 15 T HN 0.005 nan 8.240 nan 0.000 0.442 16 I N 1.874 122.311 120.570 -0.223 0.000 2.406 16 I HA -0.050 4.123 4.170 0.005 0.000 0.249 16 I C 2.568 178.397 176.117 -0.480 0.000 1.122 16 I CA 1.197 62.239 61.300 -0.430 0.000 1.431 16 I CB -1.793 35.744 38.000 -0.771 0.000 1.087 16 I HN 0.234 nan 8.210 nan 0.000 0.424 17 T N 2.411 116.778 114.554 -0.312 0.000 2.652 17 T HA -0.102 4.251 4.350 0.005 0.000 0.267 17 T C -0.219 174.385 174.700 -0.160 0.000 1.039 17 T CA 1.822 63.800 62.100 -0.204 0.000 1.153 17 T CB -1.366 67.515 68.868 0.021 0.000 0.863 17 T HN 0.229 nan 8.240 nan 0.000 0.428 18 P HA -0.002 nan 4.420 nan 0.000 0.217 18 P C 1.637 178.866 177.300 -0.119 0.000 1.150 18 P CA 0.480 63.528 63.100 -0.088 0.000 0.832 18 P CB -0.176 31.489 31.700 -0.058 0.000 0.787 19 L N -0.425 120.701 121.223 -0.161 0.000 1.989 19 L HA -0.173 4.170 4.340 0.005 0.000 0.211 19 L C 2.217 178.932 176.870 -0.257 0.000 1.071 19 L CA 1.886 56.611 54.840 -0.192 0.000 0.749 19 L CB -1.221 40.712 42.059 -0.211 0.000 0.890 19 L HN -0.137 nan 8.230 nan 0.000 0.431 20 I N -0.648 119.737 120.570 -0.308 0.000 2.208 20 I HA -0.264 3.910 4.170 0.005 0.000 0.245 20 I C 2.497 178.511 176.117 -0.173 0.000 1.097 20 I CA 1.363 62.493 61.300 -0.283 0.000 1.363 20 I CB -0.378 37.426 38.000 -0.327 0.000 1.051 20 I HN 0.387 nan 8.210 nan 0.000 0.413 21 E N 1.237 121.357 120.200 -0.133 0.000 2.017 21 E HA -0.289 4.065 4.350 0.005 0.000 0.193 21 E C 2.109 178.666 176.600 -0.071 0.000 0.997 21 E CA 1.719 58.072 56.400 -0.078 0.000 0.804 21 E CB -0.401 29.266 29.700 -0.055 0.000 0.757 21 E HN 0.441 nan 8.360 nan 0.000 0.448 22 Q N -0.689 119.065 119.800 -0.076 0.000 2.096 22 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 22 Q C 1.587 177.555 176.000 -0.053 0.000 0.982 22 Q CA 1.602 57.373 55.803 -0.052 0.000 0.850 22 Q CB 0.031 28.743 28.738 -0.043 0.000 0.901 22 Q HN 0.259 nan 8.270 nan 0.000 0.422 23 Q N -0.038 119.703 119.800 -0.099 0.000 2.360 23 Q HA 0.039 4.382 4.340 0.005 0.000 0.202 23 Q C -0.267 175.686 176.000 -0.079 0.000 0.915 23 Q CA 0.203 55.949 55.803 -0.095 0.000 0.943 23 Q CB 0.736 29.338 28.738 -0.228 0.000 1.064 23 Q HN 0.239 nan 8.270 nan 0.000 0.511 24 K N 0.468 120.820 120.400 -0.079 0.000 3.148 24 K HA -0.186 4.137 4.320 0.005 0.000 0.267 24 K C -0.383 176.181 176.600 -0.061 0.000 0.996 24 K CA 0.480 56.733 56.287 -0.058 0.000 0.737 24 K CB -2.568 29.913 32.500 -0.032 0.000 1.308 24 K HN 0.347 nan 8.250 nan 0.000 0.470 25 I N 1.468 121.979 120.570 -0.098 0.000 2.396 25 I HA 0.025 4.198 4.170 0.005 0.000 0.289 25 I C -0.741 175.372 176.117 -0.008 0.000 1.056 25 I CA -2.028 59.228 61.300 -0.073 0.000 1.365 25 I CB 0.839 38.731 38.000 -0.179 0.000 1.407 25 I HN -0.022 nan 8.210 nan 0.000 0.509 26 P HA -0.001 nan 4.420 nan 0.000 0.217 26 P C 0.381 177.781 177.300 0.166 0.000 1.151 26 P CA 0.512 63.620 63.100 0.015 0.000 0.828 26 P CB 0.308 31.909 31.700 -0.165 0.000 0.788 27 G N -1.325 107.612 108.800 0.229 0.000 2.733 27 G HA2 0.646 4.609 3.960 0.005 0.000 0.297 27 G HA3 0.646 4.609 3.960 0.005 0.000 0.297 27 G C -1.982 173.168 174.900 0.416 0.000 1.422 27 G CA -0.358 44.945 45.100 0.338 0.000 0.942 27 G HN 0.018 nan 8.290 nan 0.000 0.510 28 M N 1.425 121.301 119.600 0.460 0.000 2.371 28 M HA 0.796 5.280 4.480 0.005 0.000 0.287 28 M C -1.213 175.398 176.300 0.518 0.000 1.149 28 M CA -0.374 55.166 55.300 0.401 0.000 0.929 28 M CB 2.228 34.955 32.600 0.210 0.000 1.683 28 M HN 1.215 nan 8.290 nan 0.000 0.470 29 A N 3.688 126.669 122.820 0.269 0.000 2.355 29 A HA 0.900 5.223 4.320 0.005 0.000 0.317 29 A C -1.614 176.152 177.584 0.303 0.000 1.094 29 A CA -0.657 51.563 52.037 0.304 0.000 0.764 29 A CB 1.500 20.630 19.000 0.217 0.000 1.230 29 A HN 0.740 nan 8.150 nan 0.000 0.448 30 V N 1.018 121.211 119.914 0.465 0.000 2.656 30 V HA 0.785 4.908 4.120 0.005 0.000 0.307 30 V C 0.111 176.486 176.094 0.469 0.000 1.051 30 V CA -0.266 62.301 62.300 0.445 0.000 0.893 30 V CB 1.807 33.934 31.823 0.507 0.000 0.999 30 V HN 1.353 nan 8.190 nan 0.000 0.426 31 A N 4.017 127.053 122.820 0.360 0.000 2.330 31 A HA 0.862 5.185 4.320 0.005 0.000 0.313 31 A C -1.037 176.677 177.584 0.217 0.000 1.124 31 A CA -0.539 51.659 52.037 0.269 0.000 0.774 31 A CB 1.672 20.817 19.000 0.240 0.000 1.198 31 A HN 0.652 nan 8.150 nan 0.000 0.465 32 V N 4.273 124.327 119.914 0.233 0.000 2.398 32 V HA 0.328 4.451 4.120 0.005 0.000 0.286 32 V C -0.396 175.805 176.094 0.179 0.000 1.026 32 V CA -0.523 61.909 62.300 0.219 0.000 0.868 32 V CB 1.396 33.381 31.823 0.270 0.000 0.982 32 V HN 0.709 nan 8.190 nan 0.000 0.443 33 I N 5.564 126.205 120.570 0.118 0.000 2.304 33 I HA 0.343 4.516 4.170 0.005 0.000 0.291 33 I C -0.711 175.512 176.117 0.177 0.000 1.018 33 I CA -0.335 61.010 61.300 0.076 0.000 1.260 33 I CB 0.686 38.666 38.000 -0.033 0.000 1.390 33 I HN 0.686 nan 8.210 nan 0.000 0.475 34 Y N 6.066 126.435 120.300 0.114 0.000 2.329 34 Y HA 0.282 4.835 4.550 0.005 0.000 0.328 34 Y C 0.463 176.425 175.900 0.103 0.000 0.992 34 Y CA -0.544 57.626 58.100 0.117 0.000 1.151 34 Y CB 1.109 39.663 38.460 0.156 0.000 1.150 34 Y HN 0.688 nan 8.280 nan 0.000 0.450 35 Q N 4.604 124.147 119.800 -0.429 0.000 2.457 35 Q HA -0.280 4.063 4.340 0.005 0.000 0.283 35 Q C 1.105 177.032 176.000 -0.123 0.000 1.234 35 Q CA 1.321 56.943 55.803 -0.302 0.000 0.877 35 Q CB -1.490 27.055 28.738 -0.322 0.000 1.250 35 Q HN 1.402 nan 8.270 nan 0.000 0.481 36 G N -0.818 107.921 108.800 -0.102 0.000 2.268 36 G HA2 -0.328 3.635 3.960 0.005 0.000 0.240 36 G HA3 -0.328 3.635 3.960 0.005 0.000 0.240 36 G C 0.098 174.944 174.900 -0.090 0.000 1.010 36 G CA 0.403 45.446 45.100 -0.095 0.000 0.618 36 G HN 0.259 nan 8.290 nan 0.000 0.516 37 K N 2.095 122.454 120.400 -0.068 0.000 2.143 37 K HA 0.502 4.825 4.320 0.005 0.000 0.272 37 K C -2.548 173.844 176.600 -0.346 0.000 1.001 37 K CA -1.688 54.483 56.287 -0.194 0.000 0.915 37 K CB 2.095 34.477 32.500 -0.196 0.000 1.047 37 K HN 0.130 nan 8.250 nan 0.000 0.458 38 P HA 0.177 nan 4.420 nan 0.000 0.290 38 P C -1.499 175.154 177.300 -1.078 0.000 1.276 38 P CA -0.319 62.399 63.100 -0.637 0.000 0.808 38 P CB 0.499 31.874 31.700 -0.542 0.000 0.966 39 Y N 1.679 121.672 120.300 -0.512 0.000 2.391 39 Y HA 0.451 5.004 4.550 0.005 0.000 0.341 39 Y C -0.071 175.439 175.900 -0.650 0.000 0.965 39 Y CA -0.604 57.195 58.100 -0.501 0.000 1.067 39 Y CB 1.705 40.067 38.460 -0.162 0.000 1.199 39 Y HN 0.287 nan 8.280 nan 0.000 0.450 40 Y N 2.500 122.577 120.300 -0.372 0.000 2.446 40 Y HA 0.709 5.261 4.550 0.005 0.000 0.338 40 Y C -0.984 174.425 175.900 -0.818 0.000 1.055 40 Y CA -1.680 56.211 58.100 -0.349 0.000 1.101 40 Y CB 1.377 39.728 38.460 -0.181 0.000 1.221 40 Y HN 0.392 nan 8.280 nan 0.000 0.460 41 F N 0.183 120.189 119.950 0.092 0.000 2.574 41 F HA 0.597 5.127 4.527 0.005 0.000 0.313 41 F C -0.401 175.177 175.800 -0.370 0.000 1.130 41 F CA -0.951 56.889 58.000 -0.266 0.000 0.936 41 F CB 2.358 41.143 39.000 -0.359 0.000 1.219 41 F HN 0.408 nan 8.300 nan 0.000 0.445 42 T N -1.273 113.005 114.554 -0.460 0.000 2.900 42 T HA 0.682 5.035 4.350 0.005 0.000 0.295 42 T C -1.505 172.948 174.700 -0.412 0.000 1.044 42 T CA -0.738 61.237 62.100 -0.207 0.000 0.995 42 T CB 1.964 70.824 68.868 -0.014 0.000 1.072 42 T HN 0.594 nan 8.240 nan 0.000 0.473 43 W N 0.310 121.690 121.300 0.133 0.000 3.127 43 W HA 0.506 5.169 4.660 0.005 0.000 0.330 43 W C 0.855 177.407 176.519 0.057 0.000 1.187 43 W CA -0.198 57.204 57.345 0.094 0.000 1.198 43 W CB 1.719 31.238 29.460 0.099 0.000 1.408 43 W HN 1.378 nan 8.180 nan 0.000 0.529 44 G N 1.378 110.299 108.800 0.203 0.000 2.564 44 G HA2 -0.317 3.646 3.960 0.005 0.000 0.273 44 G HA3 -0.317 3.646 3.960 0.005 0.000 0.273 44 G C -1.643 173.155 174.900 -0.171 0.000 1.242 44 G CA 0.039 45.198 45.100 0.098 0.000 0.951 44 G HN 0.491 nan 8.290 nan 0.000 0.564 45 Y N 0.336 120.725 120.300 0.149 0.000 2.364 45 Y HA 0.617 5.170 4.550 0.005 0.000 0.340 45 Y C 1.309 177.312 175.900 0.171 0.000 0.975 45 Y CA 0.157 58.333 58.100 0.127 0.000 1.089 45 Y CB 1.926 40.421 38.460 0.060 0.000 1.192 45 Y HN 0.818 nan 8.280 nan 0.000 0.454 46 A N 1.211 124.194 122.820 0.271 0.000 1.930 46 A HA -0.027 4.296 4.320 0.005 0.000 0.215 46 A C 0.245 178.052 177.584 0.371 0.000 1.176 46 A CA 1.455 53.632 52.037 0.234 0.000 0.632 46 A CB 0.049 19.120 19.000 0.118 0.000 0.819 46 A HN 0.636 nan 8.150 nan 0.000 0.445 47 D N -1.240 119.401 120.400 0.401 0.000 2.476 47 D HA 0.415 5.059 4.640 0.005 0.000 0.251 47 D C 0.583 177.062 176.300 0.298 0.000 1.291 47 D CA -0.459 53.801 54.000 0.433 0.000 0.939 47 D CB 0.780 41.824 40.800 0.406 0.000 1.221 47 D HN 0.129 nan 8.370 nan 0.000 0.567 48 I N 2.302 122.985 120.570 0.189 0.000 2.202 48 I HA -0.195 3.978 4.170 0.005 0.000 0.242 48 I C 2.485 178.544 176.117 -0.096 0.000 1.091 48 I CA 1.207 62.442 61.300 -0.108 0.000 1.368 48 I CB -0.106 37.720 38.000 -0.289 0.000 1.058 48 I HN 0.454 nan 8.210 nan 0.000 0.410 49 A N 0.782 123.585 122.820 -0.027 0.000 1.908 49 A HA -0.212 4.111 4.320 0.005 0.000 0.218 49 A C 2.168 179.742 177.584 -0.016 0.000 1.181 49 A CA 1.714 53.721 52.037 -0.050 0.000 0.627 49 A CB -0.410 18.542 19.000 -0.079 0.000 0.818 49 A HN 0.374 nan 8.150 nan 0.000 0.445 50 K N -0.844 119.582 120.400 0.043 0.000 2.387 50 K HA 0.135 4.458 4.320 0.005 0.000 0.198 50 K C -0.502 176.164 176.600 0.110 0.000 1.022 50 K CA 0.048 56.380 56.287 0.075 0.000 1.128 50 K CB 0.189 32.754 32.500 0.109 0.000 0.853 50 K HN 0.434 nan 8.250 nan 0.000 0.523 51 K N 1.701 122.170 120.400 0.113 0.000 3.148 51 K HA -0.173 4.150 4.320 0.005 0.000 0.267 51 K C -0.788 176.027 176.600 0.359 0.000 0.996 51 K CA 0.489 56.914 56.287 0.230 0.000 0.737 51 K CB -0.969 31.619 32.500 0.148 0.000 1.308 51 K HN 0.150 nan 8.250 nan 0.000 0.470 52 Q N 0.451 120.461 119.800 0.351 0.000 2.303 52 Q HA 0.271 4.615 4.340 0.005 0.000 0.257 52 Q C -2.171 173.934 176.000 0.174 0.000 0.941 52 Q CA -2.110 53.831 55.803 0.230 0.000 0.931 52 Q CB 1.165 30.019 28.738 0.193 0.000 1.215 52 Q HN 0.136 nan 8.270 nan 0.000 0.437 53 P HA 0.110 nan 4.420 nan 0.000 0.276 53 P C -0.185 177.098 177.300 -0.030 0.000 1.244 53 P CA -0.424 62.565 63.100 -0.184 0.000 0.801 53 P CB 0.915 32.506 31.700 -0.181 0.000 1.006 54 V N 2.280 122.195 119.914 0.002 0.000 2.572 54 V HA 0.201 4.324 4.120 0.005 0.000 0.291 54 V C 1.275 177.417 176.094 0.079 0.000 1.039 54 V CA 0.699 63.073 62.300 0.124 0.000 1.055 54 V CB 0.123 32.121 31.823 0.292 0.000 0.969 54 V HN 0.860 nan 8.190 nan 0.000 0.482 55 T N 1.516 116.120 114.554 0.084 0.000 2.773 55 T HA 0.357 4.711 4.350 0.005 0.000 0.278 55 T C 0.489 175.215 174.700 0.042 0.000 1.011 55 T CA -0.734 61.384 62.100 0.030 0.000 1.014 55 T CB 1.589 70.451 68.868 -0.009 0.000 1.293 55 T HN 0.445 nan 8.240 nan 0.000 0.554 56 Q N -0.348 119.420 119.800 -0.054 0.000 2.488 56 Q HA -0.010 4.334 4.340 0.005 0.000 0.211 56 Q C 1.264 177.191 176.000 -0.123 0.000 0.967 56 Q CA 0.947 56.664 55.803 -0.143 0.000 0.926 56 Q CB -0.104 28.433 28.738 -0.335 0.000 0.992 56 Q HN 0.568 nan 8.270 nan 0.000 0.506 57 Q N -0.844 118.912 119.800 -0.073 0.000 2.247 57 Q HA 0.098 4.441 4.340 0.005 0.000 0.211 57 Q C -0.140 175.861 176.000 0.001 0.000 0.861 57 Q CA 0.212 55.963 55.803 -0.087 0.000 0.949 57 Q CB 1.030 29.698 28.738 -0.116 0.000 1.115 57 Q HN 0.045 nan 8.270 nan 0.000 0.507 58 T N 1.362 115.953 114.554 0.060 0.000 2.888 58 T HA 0.214 4.567 4.350 0.005 0.000 0.301 58 T C -0.022 174.723 174.700 0.075 0.000 1.001 58 T CA 0.000 62.124 62.100 0.040 0.000 1.147 58 T CB 0.304 69.174 68.868 0.002 0.000 0.931 58 T HN 0.143 nan 8.240 nan 0.000 0.541 59 L N 3.953 125.190 121.223 0.023 0.000 2.305 59 L HA 0.493 4.836 4.340 0.005 0.000 0.281 59 L C -0.482 176.386 176.870 -0.004 0.000 1.085 59 L CA -0.476 54.408 54.840 0.074 0.000 0.813 59 L CB 0.382 42.456 42.059 0.025 0.000 1.157 59 L HN 0.543 nan 8.230 nan 0.000 0.436 60 F N 0.613 120.630 119.950 0.113 0.000 2.522 60 F HA 0.343 4.873 4.527 0.005 0.000 0.324 60 F C 0.417 176.043 175.800 -0.290 0.000 1.077 60 F CA -0.861 57.164 58.000 0.043 0.000 0.944 60 F CB 1.475 40.633 39.000 0.263 0.000 1.175 60 F HN 0.394 nan 8.300 nan 0.000 0.468 61 E N 2.971 122.711 120.200 -0.767 0.000 2.299 61 E HA 0.124 4.477 4.350 0.005 0.000 0.272 61 E C 0.545 177.104 176.600 -0.069 0.000 1.043 61 E CA -0.011 56.107 56.400 -0.470 0.000 0.895 61 E CB 0.742 30.044 29.700 -0.662 0.000 1.011 61 E HN 0.624 nan 8.360 nan 0.000 0.432 62 L N 2.995 124.242 121.223 0.040 0.000 2.395 62 L HA 0.015 4.358 4.340 0.005 0.000 0.218 62 L C 1.529 178.505 176.870 0.177 0.000 1.130 62 L CA 0.556 55.480 54.840 0.139 0.000 0.826 62 L CB -0.874 41.268 42.059 0.138 0.000 0.941 62 L HN 0.914 nan 8.230 nan 0.000 0.451 63 G N 0.460 109.367 108.800 0.178 0.000 2.611 63 G HA2 -0.404 3.559 3.960 0.005 0.000 0.301 63 G HA3 -0.404 3.559 3.960 0.005 0.000 0.301 63 G C 0.888 175.937 174.900 0.249 0.000 1.233 63 G CA 0.493 45.733 45.100 0.233 0.000 0.993 63 G HN 0.237 nan 8.290 nan 0.000 0.553 64 S N 0.050 115.894 115.700 0.240 0.000 2.507 64 S HA 0.071 4.544 4.470 0.005 0.000 0.235 64 S C 2.359 177.082 174.600 0.205 0.000 0.988 64 S CA 1.224 59.579 58.200 0.258 0.000 0.944 64 S CB -0.022 63.365 63.200 0.313 0.000 0.762 64 S HN 0.706 nan 8.310 nan 0.000 0.526 65 V N 1.842 121.862 119.914 0.176 0.000 2.720 65 V HA -0.158 3.965 4.120 0.005 0.000 0.256 65 V C 2.168 178.363 176.094 0.168 0.000 1.082 65 V CA 1.517 63.894 62.300 0.129 0.000 1.101 65 V CB -0.924 30.998 31.823 0.165 0.000 0.693 65 V HN 0.460 nan 8.190 nan 0.000 0.479 66 S N -0.168 115.671 115.700 0.232 0.000 2.402 66 S HA -0.266 4.207 4.470 0.005 0.000 0.233 66 S C 1.922 176.682 174.600 0.266 0.000 1.030 66 S CA 1.462 59.839 58.200 0.294 0.000 1.003 66 S CB -0.311 63.000 63.200 0.185 0.000 0.813 66 S HN 0.643 nan 8.310 nan 0.000 0.477 67 K N 0.853 121.361 120.400 0.181 0.000 2.211 67 K HA -0.112 4.211 4.320 0.005 0.000 0.204 67 K C 2.489 179.119 176.600 0.049 0.000 1.047 67 K CA 1.599 57.977 56.287 0.151 0.000 0.935 67 K CB -0.490 32.126 32.500 0.193 0.000 0.728 67 K HN 0.647 nan 8.250 nan 0.000 0.452 68 T N -1.186 113.289 114.554 -0.132 0.000 2.821 68 T HA -0.113 4.240 4.350 0.005 0.000 0.267 68 T C 1.743 176.435 174.700 -0.013 0.000 1.046 68 T CA 0.874 62.724 62.100 -0.418 0.000 1.139 68 T CB -0.374 67.851 68.868 -1.071 0.000 0.871 68 T HN 0.018 nan 8.240 nan 0.000 0.454 69 F N 2.168 122.165 119.950 0.079 0.000 2.113 69 F HA 0.046 4.576 4.527 0.004 0.000 0.297 69 F C 3.045 178.902 175.800 0.095 0.000 1.103 69 F CA 1.374 59.380 58.000 0.009 0.000 1.248 69 F CB -1.203 37.689 39.000 -0.180 0.000 0.999 69 F HN 0.127 nan 8.300 nan 0.000 0.475 70 T N -0.456 114.298 114.554 0.334 0.000 2.720 70 T HA -0.161 4.192 4.350 0.005 0.000 0.268 70 T C 2.367 177.265 174.700 0.330 0.000 1.037 70 T CA 1.483 63.795 62.100 0.353 0.000 1.144 70 T CB -1.092 67.988 68.868 0.353 0.000 0.864 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 G N 0.872 109.831 108.800 0.264 0.000 2.440 71 G HA2 -0.174 3.789 3.960 0.005 0.000 0.218 71 G HA3 -0.174 3.789 3.960 0.005 0.000 0.218 71 G C 1.701 176.766 174.900 0.274 0.000 1.154 71 G CA 0.872 46.120 45.100 0.246 0.000 0.767 71 G HN 0.442 nan 8.290 nan 0.000 0.552 72 V N 0.518 120.603 119.914 0.285 0.000 2.379 72 V HA -0.078 4.045 4.120 0.005 0.000 0.245 72 V C 2.660 178.880 176.094 0.210 0.000 1.044 72 V CA 1.480 63.957 62.300 0.296 0.000 1.036 72 V CB -0.293 31.804 31.823 0.457 0.000 0.664 72 V HN 0.346 nan 8.190 nan 0.000 0.453 73 L N 1.277 122.597 121.223 0.161 0.000 2.046 73 L HA -0.044 4.300 4.340 0.005 0.000 0.208 73 L C 2.321 179.207 176.870 0.026 0.000 1.077 73 L CA 2.428 57.282 54.840 0.024 0.000 0.747 73 L CB -1.181 40.804 42.059 -0.122 0.000 0.896 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 G N -1.167 107.707 108.800 0.124 0.000 2.418 74 G HA2 -0.210 3.753 3.960 0.005 0.000 0.217 74 G HA3 -0.210 3.753 3.960 0.005 0.000 0.217 74 G C 1.525 176.535 174.900 0.184 0.000 1.158 74 G CA 0.560 45.749 45.100 0.147 0.000 0.771 74 G HN 0.586 nan 8.290 nan 0.000 0.545 75 G N 0.640 109.564 108.800 0.205 0.000 2.418 75 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 75 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 75 G C 1.448 176.409 174.900 0.102 0.000 1.158 75 G CA 1.393 46.590 45.100 0.161 0.000 0.771 75 G HN 0.508 nan 8.290 nan 0.000 0.545 76 D N 0.585 121.032 120.400 0.079 0.000 2.117 76 D HA 0.013 4.656 4.640 0.005 0.000 0.197 76 D C 2.650 178.955 176.300 0.009 0.000 0.987 76 D CA 1.500 55.523 54.000 0.038 0.000 0.829 76 D CB -0.275 40.538 40.800 0.021 0.000 0.961 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 A N -0.047 122.766 122.820 -0.012 0.000 1.930 77 A HA -0.086 4.237 4.320 0.005 0.000 0.217 77 A C 2.319 179.895 177.584 -0.013 0.000 1.175 77 A CA 1.101 53.111 52.037 -0.045 0.000 0.627 77 A CB -0.743 18.190 19.000 -0.111 0.000 0.815 77 A HN 0.387 nan 8.150 nan 0.000 0.443 78 I N -0.096 120.490 120.570 0.026 0.000 2.142 78 I HA -0.294 3.879 4.170 0.005 0.000 0.240 78 I C 2.970 179.112 176.117 0.041 0.000 1.078 78 I CA 1.223 62.553 61.300 0.049 0.000 1.343 78 I CB -0.406 37.646 38.000 0.087 0.000 1.046 78 I HN 0.329 nan 8.210 nan 0.000 0.405 79 A N 0.717 123.561 122.820 0.040 0.000 1.940 79 A HA -0.203 4.120 4.320 0.005 0.000 0.219 79 A C 2.328 179.923 177.584 0.018 0.000 1.176 79 A CA 1.525 53.581 52.037 0.031 0.000 0.631 79 A CB -0.631 18.388 19.000 0.032 0.000 0.814 79 A HN 0.355 nan 8.150 nan 0.000 0.446 80 R N -1.411 119.094 120.500 0.009 0.000 2.316 80 R HA 0.106 4.449 4.340 0.005 0.000 0.202 80 R C 1.362 177.666 176.300 0.007 0.000 1.029 80 R CA 0.546 56.646 56.100 0.000 0.000 1.018 80 R CB -0.279 30.012 30.300 -0.015 0.000 0.888 80 R HN 0.729 nan 8.270 nan 0.000 0.471 81 G N 0.931 109.741 108.800 0.016 0.000 2.153 81 G HA2 -0.321 3.642 3.960 0.005 0.000 0.252 81 G HA3 -0.321 3.642 3.960 0.005 0.000 0.252 81 G C 0.510 175.429 174.900 0.032 0.000 0.994 81 G CA 0.609 45.725 45.100 0.027 0.000 0.698 81 G HN 0.456 nan 8.290 nan 0.000 0.521 82 E N -0.670 119.538 120.200 0.015 0.000 2.170 82 E HA 0.253 4.606 4.350 0.005 0.000 0.191 82 E C 1.496 178.116 176.600 0.033 0.000 0.981 82 E CA 1.140 57.547 56.400 0.012 0.000 0.830 82 E CB 0.167 29.845 29.700 -0.037 0.000 0.775 82 E HN 0.915 nan 8.360 nan 0.000 0.470 83 I N -2.731 117.843 120.570 0.006 0.000 3.095 83 I HA 0.483 4.656 4.170 0.005 0.000 0.310 83 I C -1.375 174.793 176.117 0.084 0.000 1.196 83 I CA -1.230 60.083 61.300 0.021 0.000 0.985 83 I CB 2.311 40.171 38.000 -0.233 0.000 1.250 83 I HN -0.357 nan 8.210 nan 0.000 0.446 84 K N 2.881 123.368 120.400 0.146 0.000 2.371 84 K HA 0.499 4.822 4.320 0.005 0.000 0.251 84 K C 0.003 176.689 176.600 0.143 0.000 0.934 84 K CA -0.800 55.563 56.287 0.127 0.000 0.798 84 K CB 2.911 35.483 32.500 0.118 0.000 1.204 84 K HN 0.623 nan 8.250 nan 0.000 0.427 85 L N 1.044 122.334 121.223 0.112 0.000 2.275 85 L HA -0.160 4.183 4.340 0.005 0.000 0.215 85 L C 2.002 178.910 176.870 0.063 0.000 1.119 85 L CA 1.281 56.171 54.840 0.083 0.000 0.790 85 L CB -0.254 41.806 42.059 0.001 0.000 0.919 85 L HN 0.720 nan 8.230 nan 0.000 0.443 86 S N -2.614 113.130 115.700 0.074 0.000 2.522 86 S HA -0.016 4.457 4.470 0.005 0.000 0.227 86 S C 0.594 175.255 174.600 0.102 0.000 0.986 86 S CA -0.270 57.970 58.200 0.067 0.000 0.929 86 S CB -0.392 62.844 63.200 0.061 0.000 0.769 86 S HN 0.228 nan 8.310 nan 0.000 0.529 87 D N 4.330 124.819 120.400 0.149 0.000 2.455 87 D HA 0.245 4.888 4.640 0.005 0.000 0.241 87 D C -2.525 173.890 176.300 0.191 0.000 1.138 87 D CA -1.332 52.779 54.000 0.184 0.000 0.877 87 D CB 0.547 41.550 40.800 0.339 0.000 1.187 87 D HN 0.198 nan 8.370 nan 0.000 0.451 88 P HA 0.029 nan 4.420 nan 0.000 0.269 88 P C 0.822 178.250 177.300 0.214 0.000 1.209 88 P CA -0.148 63.060 63.100 0.180 0.000 0.776 88 P CB 0.516 32.294 31.700 0.130 0.000 0.876 89 T N 0.661 115.377 114.554 0.271 0.000 2.737 89 T HA -0.177 4.177 4.350 0.005 0.000 0.269 89 T C 1.630 176.433 174.700 0.172 0.000 1.040 89 T CA 2.447 64.703 62.100 0.260 0.000 1.142 89 T CB -1.051 67.988 68.868 0.285 0.000 0.861 89 T HN 0.641 nan 8.240 nan 0.000 0.456 90 T N 0.269 114.889 114.554 0.111 0.000 3.007 90 T HA 0.001 4.355 4.350 0.005 0.000 0.270 90 T C 1.752 176.445 174.700 -0.011 0.000 1.107 90 T CA 1.002 63.122 62.100 0.033 0.000 1.118 90 T CB -0.231 68.654 68.868 0.029 0.000 0.889 90 T HN 0.384 nan 8.240 nan 0.000 0.506 91 K N 0.217 120.568 120.400 -0.082 0.000 2.147 91 K HA -0.110 4.214 4.320 0.005 0.000 0.205 91 K C 1.138 177.445 176.600 -0.488 0.000 1.049 91 K CA 1.348 57.434 56.287 -0.335 0.000 0.936 91 K CB -0.169 32.017 32.500 -0.524 0.000 0.722 91 K HN 0.592 nan 8.250 nan 0.000 0.446 92 Y N -2.908 117.425 120.300 0.054 0.000 2.444 92 Y HA 0.117 4.668 4.550 0.002 0.000 0.249 92 Y C 0.151 176.103 175.900 0.087 0.000 1.134 92 Y CA -0.706 57.413 58.100 0.031 0.000 1.261 92 Y CB 0.703 39.153 38.460 -0.017 0.000 1.143 92 Y HN 0.102 nan 8.280 nan 0.000 0.523 93 W N 3.595 124.884 121.300 -0.019 0.000 2.162 93 W HA 0.398 5.058 4.660 0.001 0.000 0.292 93 W C -2.543 173.911 176.519 -0.108 0.000 0.998 93 W CA -3.440 53.853 57.345 -0.086 0.000 1.570 93 W CB 0.980 30.340 29.460 -0.166 0.000 1.644 93 W HN -0.172 nan 8.180 nan 0.000 0.360 94 P HA -0.113 nan 4.420 nan 0.000 0.233 94 P C 0.704 177.959 177.300 -0.074 0.000 1.167 94 P CA 1.314 64.412 63.100 -0.003 0.000 0.770 94 P CB 0.514 32.219 31.700 0.008 0.000 0.837 95 E N -0.294 119.842 120.200 -0.105 0.000 2.482 95 E HA 0.039 4.393 4.350 0.005 0.000 0.196 95 E C 0.894 177.234 176.600 -0.433 0.000 1.047 95 E CA 0.207 56.483 56.400 -0.206 0.000 0.869 95 E CB -0.645 28.992 29.700 -0.104 0.000 0.836 95 E HN 0.297 nan 8.360 nan 0.000 0.520 96 L N 2.111 122.970 121.223 -0.608 0.000 2.391 96 L HA 0.083 4.426 4.340 0.005 0.000 0.249 96 L C 0.858 177.544 176.870 -0.306 0.000 1.308 96 L CA 0.081 54.514 54.840 -0.678 0.000 1.209 96 L CB -0.211 41.251 42.059 -0.996 0.000 1.401 96 L HN 0.231 nan 8.230 nan 0.000 0.416 97 T N -2.661 111.787 114.554 -0.176 0.000 3.057 97 T HA 0.159 4.512 4.350 0.005 0.000 0.254 97 T C 1.029 175.748 174.700 0.032 0.000 1.094 97 T CA 0.089 62.158 62.100 -0.051 0.000 1.088 97 T CB 0.255 69.094 68.868 -0.048 0.000 0.934 97 T HN 0.406 nan 8.240 nan 0.000 0.497 98 A N 2.744 125.610 122.820 0.075 0.000 2.540 98 A HA 0.239 4.562 4.320 0.005 0.000 0.239 98 A C 1.603 179.304 177.584 0.195 0.000 1.061 98 A CA -0.207 51.916 52.037 0.145 0.000 0.758 98 A CB 0.250 19.373 19.000 0.205 0.000 0.991 98 A HN 0.613 nan 8.150 nan 0.000 0.502 99 K N 2.259 122.713 120.400 0.090 0.000 2.103 99 K HA -0.256 4.067 4.320 0.005 0.000 0.207 99 K C 1.677 178.304 176.600 0.045 0.000 1.048 99 K CA 1.503 57.828 56.287 0.062 0.000 0.930 99 K CB -0.292 32.215 32.500 0.012 0.000 0.716 99 K HN 0.884 nan 8.250 nan 0.000 0.444 100 Q N 0.876 120.651 119.800 -0.041 0.000 2.376 100 Q HA -0.196 4.148 4.340 0.005 0.000 0.211 100 Q C 1.185 177.052 176.000 -0.221 0.000 0.986 100 Q CA 1.579 57.254 55.803 -0.212 0.000 0.886 100 Q CB -0.608 27.869 28.738 -0.433 0.000 0.927 100 Q HN 0.596 nan 8.270 nan 0.000 0.457 101 W N 1.764 123.100 121.300 0.061 0.000 2.905 101 W HA 0.101 4.765 4.660 0.007 0.000 0.251 101 W C 0.648 177.223 176.519 0.095 0.000 1.305 101 W CA -0.084 57.327 57.345 0.110 0.000 1.465 101 W CB -0.100 29.411 29.460 0.084 0.000 1.122 101 W HN 0.161 nan 8.180 nan 0.000 0.659 102 N N 0.505 119.335 118.700 0.216 0.000 2.440 102 N HA 0.233 4.976 4.740 0.005 0.000 0.265 102 N C 1.053 176.649 175.510 0.143 0.000 1.239 102 N CA 1.869 55.013 53.050 0.157 0.000 0.909 102 N CB 0.458 39.003 38.487 0.097 0.000 1.066 102 N HN 0.221 nan 8.380 nan 0.000 0.474 103 G N 3.082 111.990 108.800 0.179 0.000 2.175 103 G HA2 -0.249 3.714 3.960 0.005 0.000 0.244 103 G HA3 -0.249 3.714 3.960 0.005 0.000 0.244 103 G C 0.154 175.231 174.900 0.294 0.000 0.982 103 G CA 0.086 45.305 45.100 0.199 0.000 0.641 103 G HN 0.584 nan 8.290 nan 0.000 0.527 104 I N 3.040 123.803 120.570 0.321 0.000 2.322 104 I HA 0.376 4.549 4.170 0.005 0.000 0.292 104 I C 1.237 177.644 176.117 0.482 0.000 1.060 104 I CA 0.239 61.811 61.300 0.453 0.000 1.309 104 I CB 0.939 39.164 38.000 0.374 0.000 1.415 104 I HN 0.310 nan 8.210 nan 0.000 0.492 105 T N 2.970 117.818 114.554 0.490 0.000 2.923 105 T HA 0.442 4.795 4.350 0.005 0.000 0.281 105 T C 1.228 176.058 174.700 0.216 0.000 0.995 105 T CA -0.872 61.369 62.100 0.235 0.000 0.985 105 T CB 1.432 70.320 68.868 0.033 0.000 1.114 105 T HN 0.409 nan 8.240 nan 0.000 0.548 106 L N 0.248 121.594 121.223 0.203 0.000 2.131 106 L HA -0.025 4.318 4.340 0.005 0.000 0.210 106 L C 2.531 179.443 176.870 0.069 0.000 1.092 106 L CA 0.880 55.870 54.840 0.250 0.000 0.759 106 L CB -0.769 41.483 42.059 0.322 0.000 0.903 106 L HN 0.605 nan 8.230 nan 0.000 0.435 107 L N -0.283 120.908 121.223 -0.054 0.000 2.012 107 L HA -0.261 4.082 4.340 0.005 0.000 0.210 107 L C 2.410 179.234 176.870 -0.076 0.000 1.073 107 L CA 1.977 56.710 54.840 -0.178 0.000 0.748 107 L CB -0.631 41.324 42.059 -0.173 0.000 0.891 107 L HN 0.230 nan 8.230 nan 0.000 0.431 108 H N -1.064 118.080 119.070 0.124 0.000 2.352 108 H HA -0.170 4.390 4.556 0.006 0.000 0.299 108 H C 2.247 177.580 175.328 0.008 0.000 1.097 108 H CA 1.744 57.850 56.048 0.096 0.000 1.311 108 H CB -0.183 29.662 29.762 0.139 0.000 1.377 108 H HN 0.323 nan 8.280 nan 0.000 0.504 109 L N 0.090 121.407 121.223 0.158 0.000 2.017 109 L HA -0.176 4.167 4.340 0.005 0.000 0.208 109 L C 2.839 179.642 176.870 -0.111 0.000 1.073 109 L CA 0.889 55.792 54.840 0.104 0.000 0.745 109 L CB -0.536 41.657 42.059 0.224 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 A N -0.285 122.299 122.820 -0.393 0.000 2.019 110 A HA -0.162 4.161 4.320 0.005 0.000 0.219 110 A C 2.060 179.226 177.584 -0.696 0.000 1.164 110 A CA 2.048 53.598 52.037 -0.812 0.000 0.644 110 A CB -0.663 17.417 19.000 -1.533 0.000 0.805 110 A HN 0.535 nan 8.150 nan 0.000 0.449 111 T N -6.505 107.747 114.554 -0.503 0.000 3.129 111 T HA 0.330 4.684 4.350 0.005 0.000 0.267 111 T C 0.217 174.666 174.700 -0.418 0.000 1.018 111 T CA 0.203 62.022 62.100 -0.468 0.000 0.903 111 T CB -0.497 68.392 68.868 0.034 0.000 1.067 111 T HN 0.676 nan 8.240 nan 0.000 0.549 112 Y N 0.858 121.150 120.300 -0.014 0.000 4.490 112 Y HA -0.256 4.299 4.550 0.007 0.000 0.233 112 Y C 1.218 177.092 175.900 -0.044 0.000 1.101 112 Y CA 0.522 58.616 58.100 -0.009 0.000 2.010 112 Y CB -3.154 35.324 38.460 0.029 0.000 1.622 112 Y HN 0.610 nan 8.280 nan 0.000 0.675 113 T N -4.345 110.197 114.554 -0.020 0.000 3.215 113 T HA 0.685 5.038 4.350 0.005 0.000 0.271 113 T C 1.460 176.120 174.700 -0.067 0.000 1.012 113 T CA 0.182 62.189 62.100 -0.156 0.000 0.899 113 T CB 0.547 69.040 68.868 -0.625 0.000 1.089 113 T HN 0.499 nan 8.240 nan 0.000 0.552 114 A N 1.303 124.158 122.820 0.058 0.000 2.121 114 A HA 0.552 4.875 4.320 0.005 0.000 0.218 114 A C 1.897 179.560 177.584 0.131 0.000 1.154 114 A CA 0.619 52.689 52.037 0.055 0.000 0.679 114 A CB -0.857 18.179 19.000 0.060 0.000 0.795 114 A HN 1.489 nan 8.150 nan 0.000 0.458 115 G N -3.015 105.931 108.800 0.243 0.000 2.189 115 G HA2 0.391 4.354 3.960 0.005 0.000 0.113 115 G HA3 0.391 4.354 3.960 0.005 0.000 0.113 115 G C 0.991 176.066 174.900 0.292 0.000 1.038 115 G CA 0.311 45.619 45.100 0.346 0.000 0.704 115 G HN 2.017 nan 8.290 nan 0.000 0.490 116 G N -0.833 108.182 108.800 0.359 0.000 2.215 116 G HA2 -0.085 3.878 3.960 0.005 0.000 0.198 116 G HA3 -0.085 3.878 3.960 0.005 0.000 0.198 116 G C 0.400 175.463 174.900 0.271 0.000 1.047 116 G CA 0.004 45.172 45.100 0.113 0.000 0.747 116 G HN 1.289 nan 8.290 nan 0.000 0.495 117 L N 0.810 122.078 121.223 0.075 0.000 2.525 117 L HA 0.234 4.577 4.340 0.005 0.000 0.278 117 L C -1.246 175.602 176.870 -0.038 0.000 1.218 117 L CA -1.296 53.337 54.840 -0.345 0.000 0.878 117 L CB 0.469 42.264 42.059 -0.439 0.000 1.127 117 L HN 0.056 nan 8.230 nan 0.000 0.492 118 P HA -0.009 nan 4.420 nan 0.000 0.272 118 P C 0.416 177.759 177.300 0.072 0.000 1.223 118 P CA -0.543 62.615 63.100 0.096 0.000 0.784 118 P CB 0.682 32.485 31.700 0.171 0.000 0.923 119 L N 1.321 122.579 121.223 0.059 0.000 2.013 119 L HA -0.164 4.179 4.340 0.005 0.000 0.212 119 L C 0.448 177.323 176.870 0.008 0.000 1.073 119 L CA 2.233 57.087 54.840 0.024 0.000 0.753 119 L CB -0.803 41.286 42.059 0.049 0.000 0.890 119 L HN 0.418 nan 8.230 nan 0.000 0.432 120 Q N -1.211 118.599 119.800 0.017 0.000 2.365 120 Q HA 0.510 4.853 4.340 0.005 0.000 0.269 120 Q C -0.878 175.086 176.000 -0.060 0.000 1.061 120 Q CA -0.763 55.032 55.803 -0.014 0.000 0.816 120 Q CB 2.381 31.100 28.738 -0.032 0.000 1.325 120 Q HN -0.055 nan 8.270 nan 0.000 0.446 121 V N 3.427 123.262 119.914 -0.132 0.000 2.572 121 V HA 0.172 4.295 4.120 0.005 0.000 0.291 121 V C -2.022 173.879 176.094 -0.323 0.000 1.039 121 V CA -1.303 60.746 62.300 -0.419 0.000 1.055 121 V CB 0.180 31.785 31.823 -0.363 0.000 0.969 121 V HN 0.676 nan 8.190 nan 0.000 0.482 122 P HA 0.052 nan 4.420 nan 0.000 0.266 122 P C 0.480 177.687 177.300 -0.154 0.000 1.195 122 P CA 0.017 62.996 63.100 -0.202 0.000 0.768 122 P CB 0.525 32.124 31.700 -0.168 0.000 0.838 123 D N 1.443 121.796 120.400 -0.078 0.000 2.263 123 D HA -0.161 4.482 4.640 0.005 0.000 0.208 123 D C 1.147 177.421 176.300 -0.042 0.000 0.971 123 D CA 1.207 55.180 54.000 -0.046 0.000 0.867 123 D CB 0.065 40.854 40.800 -0.018 0.000 0.929 123 D HN 0.379 nan 8.370 nan 0.000 0.492 124 E N -0.642 119.531 120.200 -0.046 0.000 2.265 124 E HA -0.035 4.318 4.350 0.005 0.000 0.196 124 E C 0.356 176.935 176.600 -0.035 0.000 0.996 124 E CA 0.263 56.646 56.400 -0.028 0.000 0.832 124 E CB 0.104 29.796 29.700 -0.014 0.000 0.756 124 E HN 0.098 nan 8.360 nan 0.000 0.491 125 V N 2.471 122.337 119.914 -0.079 0.000 2.381 125 V HA 0.002 4.125 4.120 0.005 0.000 0.257 125 V C 0.990 177.057 176.094 -0.045 0.000 1.057 125 V CA 0.375 62.628 62.300 -0.078 0.000 1.013 125 V CB 0.617 32.325 31.823 -0.193 0.000 1.069 125 V HN 0.144 nan 8.190 nan 0.000 0.484 126 K N 2.076 122.468 120.400 -0.012 0.000 2.387 126 K HA 0.185 4.508 4.320 0.005 0.000 0.197 126 K C 1.033 177.636 176.600 0.005 0.000 1.127 126 K CA 0.439 56.724 56.287 -0.005 0.000 0.950 126 K CB 0.700 33.201 32.500 0.001 0.000 1.017 126 K HN 0.690 nan 8.250 nan 0.000 0.519 127 S N 0.154 115.866 115.700 0.020 0.000 2.747 127 S HA 0.233 4.706 4.470 0.005 0.000 0.300 127 S C 1.148 175.780 174.600 0.053 0.000 1.121 127 S CA -0.288 57.931 58.200 0.030 0.000 0.995 127 S CB 1.673 64.894 63.200 0.035 0.000 1.113 127 S HN 0.112 nan 8.310 nan 0.000 0.547 128 S N 0.424 116.158 115.700 0.057 0.000 2.489 128 S HA -0.072 4.401 4.470 0.005 0.000 0.228 128 S C 1.879 176.575 174.600 0.160 0.000 0.995 128 S CA 0.697 58.953 58.200 0.092 0.000 0.934 128 S CB -0.873 62.356 63.200 0.048 0.000 0.771 128 S HN 0.976 nan 8.310 nan 0.000 0.522 129 S N 2.054 117.827 115.700 0.123 0.000 2.414 129 S HA -0.098 4.375 4.470 0.005 0.000 0.227 129 S C 1.375 176.057 174.600 0.138 0.000 1.022 129 S CA 0.849 59.127 58.200 0.131 0.000 0.958 129 S CB -0.549 62.703 63.200 0.088 0.000 0.797 129 S HN 0.321 nan 8.310 nan 0.000 0.493 130 D N 1.465 121.935 120.400 0.116 0.000 2.123 130 D HA -0.033 4.610 4.640 0.005 0.000 0.196 130 D C 1.817 178.225 176.300 0.179 0.000 0.992 130 D CA 0.858 54.926 54.000 0.113 0.000 0.833 130 D CB -0.451 40.387 40.800 0.064 0.000 0.954 130 D HN 0.352 nan 8.370 nan 0.000 0.455 131 L N 0.336 121.693 121.223 0.224 0.000 2.072 131 L HA -0.064 4.279 4.340 0.005 0.000 0.205 131 L C 2.126 179.338 176.870 0.572 0.000 1.079 131 L CA 1.033 56.096 54.840 0.372 0.000 0.752 131 L CB -0.610 41.662 42.059 0.355 0.000 0.906 131 L HN 0.005 nan 8.230 nan 0.000 0.436 132 L N -0.259 121.260 121.223 0.493 0.000 2.012 132 L HA -0.230 4.113 4.340 0.005 0.000 0.210 132 L C 2.719 179.668 176.870 0.132 0.000 1.073 132 L CA 1.878 56.881 54.840 0.273 0.000 0.748 132 L CB -0.758 41.421 42.059 0.199 0.000 0.891 132 L HN 0.299 nan 8.230 nan 0.000 0.431 133 R N -1.412 119.185 120.500 0.160 0.000 2.083 133 R HA -0.263 4.080 4.340 0.005 0.000 0.237 133 R C 2.395 178.793 176.300 0.164 0.000 1.137 133 R CA 2.145 58.321 56.100 0.128 0.000 0.951 133 R CB -0.691 29.683 30.300 0.122 0.000 0.851 133 R HN 0.458 nan 8.270 nan 0.000 0.434 134 F N 0.450 120.432 119.950 0.053 0.000 2.065 134 F HA -0.275 4.254 4.527 0.004 0.000 0.298 134 F C 1.612 177.431 175.800 0.032 0.000 1.112 134 F CA 1.701 59.690 58.000 -0.018 0.000 1.212 134 F CB -0.685 38.223 39.000 -0.154 0.000 0.975 134 F HN 0.038 nan 8.300 nan 0.000 0.476 135 Y N 0.297 120.589 120.300 -0.014 0.000 2.314 135 Y HA -0.139 4.416 4.550 0.008 0.000 0.293 135 Y C 2.624 178.680 175.900 0.261 0.000 1.129 135 Y CA 1.348 59.465 58.100 0.029 0.000 1.201 135 Y CB -0.829 37.639 38.460 0.015 0.000 0.999 135 Y HN 0.137 nan 8.280 nan 0.000 0.541 136 Q N 0.184 120.099 119.800 0.192 0.000 2.124 136 Q HA -0.170 4.173 4.340 0.005 0.000 0.202 136 Q C 1.349 177.460 176.000 0.186 0.000 0.977 136 Q CA 1.538 57.441 55.803 0.167 0.000 0.850 136 Q CB -0.505 28.240 28.738 0.012 0.000 0.901 136 Q HN 0.666 nan 8.270 nan 0.000 0.429 137 N N -0.822 117.947 118.700 0.114 0.000 2.422 137 N HA -0.052 4.691 4.740 0.005 0.000 0.181 137 N C -0.004 175.522 175.510 0.026 0.000 1.080 137 N CA -0.385 52.697 53.050 0.053 0.000 0.893 137 N CB 0.108 38.621 38.487 0.044 0.000 0.973 137 N HN 0.172 nan 8.380 nan 0.000 0.456 138 W N 3.095 124.296 121.300 -0.164 0.000 2.322 138 W HA 0.041 4.704 4.660 0.004 0.000 0.328 138 W C -0.607 175.792 176.519 -0.201 0.000 1.395 138 W CA -0.118 57.081 57.345 -0.243 0.000 1.267 138 W CB 0.536 29.783 29.460 -0.355 0.000 1.259 138 W HN -0.053 nan 8.180 nan 0.000 0.560 139 Q N 8.760 128.025 119.800 -0.892 0.000 2.347 139 Q HA 0.291 4.634 4.340 0.005 0.000 0.262 139 Q C -2.053 173.096 176.000 -1.418 0.000 0.980 139 Q CA -2.161 53.038 55.803 -1.007 0.000 0.867 139 Q CB 1.066 29.493 28.738 -0.518 0.000 1.242 139 Q HN 0.392 nan 8.270 nan 0.000 0.453 140 P HA 0.050 nan 4.420 nan 0.000 0.268 140 P C -0.102 176.766 177.300 -0.720 0.000 1.204 140 P CA 0.101 62.490 63.100 -1.186 0.000 0.768 140 P CB 0.974 32.107 31.700 -0.944 0.000 0.842 141 A N 3.387 125.749 122.820 -0.763 0.000 2.021 141 A HA 0.080 4.403 4.320 0.005 0.000 0.216 141 A C 0.382 177.558 177.584 -0.679 0.000 1.163 141 A CA 0.665 52.175 52.037 -0.880 0.000 0.676 141 A CB -0.219 17.924 19.000 -1.429 0.000 0.818 141 A HN 0.587 nan 8.150 nan 0.000 0.453 142 W N -2.297 118.938 121.300 -0.110 0.000 3.031 142 W HA 0.684 5.346 4.660 0.004 0.000 0.337 142 W C 0.086 176.536 176.519 -0.115 0.000 1.187 142 W CA -1.516 55.774 57.345 -0.091 0.000 1.166 142 W CB 0.817 30.240 29.460 -0.061 0.000 1.437 142 W HN 0.156 nan 8.180 nan 0.000 0.551 143 A N 2.696 125.595 122.820 0.132 0.000 2.466 143 A HA 0.441 4.764 4.320 0.005 0.000 0.238 143 A C -2.170 175.415 177.584 0.002 0.000 1.074 143 A CA -0.688 51.367 52.037 0.030 0.000 0.774 143 A CB -0.827 18.192 19.000 0.031 0.000 1.015 143 A HN 0.200 nan 8.150 nan 0.000 0.498 144 P HA 0.250 nan 4.420 nan 0.000 0.266 144 P C 0.846 177.983 177.300 -0.273 0.000 1.195 144 P CA 1.768 64.673 63.100 -0.324 0.000 0.768 144 P CB 0.454 31.905 31.700 -0.415 0.000 0.838 145 G N 1.789 110.358 108.800 -0.385 0.000 2.221 145 G HA2 -0.270 3.694 3.960 0.005 0.000 0.265 145 G HA3 -0.270 3.694 3.960 0.005 0.000 0.265 145 G C 0.670 175.527 174.900 -0.072 0.000 1.041 145 G CA 0.732 45.769 45.100 -0.104 0.000 0.807 145 G HN 0.674 nan 8.290 nan 0.000 0.502 146 T N -4.734 109.738 114.554 -0.137 0.000 3.019 146 T HA 0.436 4.790 4.350 0.005 0.000 0.247 146 T C 0.695 175.256 174.700 -0.231 0.000 0.992 146 T CA 0.871 62.909 62.100 -0.103 0.000 1.036 146 T CB 0.589 69.427 68.868 -0.050 0.000 1.063 146 T HN 0.461 nan 8.240 nan 0.000 0.476 147 Q N 0.465 120.083 119.800 -0.304 0.000 2.389 147 Q HA 0.507 4.850 4.340 0.005 0.000 0.277 147 Q C -1.425 174.407 176.000 -0.280 0.000 1.082 147 Q CA -0.831 54.706 55.803 -0.443 0.000 0.810 147 Q CB 3.242 31.347 28.738 -1.054 0.000 1.374 147 Q HN 0.229 nan 8.270 nan 0.000 0.422 148 R N 2.043 122.412 120.500 -0.220 0.000 2.265 148 R HA 0.501 4.844 4.340 0.005 0.000 0.319 148 R C -1.517 174.811 176.300 0.047 0.000 1.006 148 R CA -0.515 55.553 56.100 -0.053 0.000 0.880 148 R CB 0.602 30.895 30.300 -0.012 0.000 1.077 148 R HN 0.466 nan 8.270 nan 0.000 0.454 149 L N 5.992 127.324 121.223 0.182 0.000 2.427 149 L HA 0.251 4.594 4.340 0.005 0.000 0.264 149 L C -1.333 175.611 176.870 0.124 0.000 0.989 149 L CA -0.681 54.282 54.840 0.205 0.000 0.865 149 L CB 0.988 43.264 42.059 0.362 0.000 1.209 149 L HN 0.629 nan 8.230 nan 0.000 0.430 150 Y N 4.675 124.873 120.300 -0.169 0.000 2.881 150 Y HA 0.292 4.846 4.550 0.006 0.000 0.335 150 Y C 0.098 175.834 175.900 -0.273 0.000 1.263 150 Y CA 0.997 58.768 58.100 -0.548 0.000 1.572 150 Y CB 0.378 38.577 38.460 -0.435 0.000 1.237 150 Y HN 0.796 nan 8.280 nan 0.000 0.568 151 A N 5.761 128.157 122.820 -0.707 0.000 2.465 151 A HA 0.297 4.621 4.320 0.005 0.000 0.292 151 A C -0.071 177.397 177.584 -0.193 0.000 1.041 151 A CA -0.924 50.958 52.037 -0.258 0.000 0.718 151 A CB 0.821 19.824 19.000 0.006 0.000 1.266 151 A HN 0.798 nan 8.150 nan 0.000 0.403 152 N N 1.204 119.822 118.700 -0.137 0.000 2.244 152 N HA -0.146 4.597 4.740 0.005 0.000 0.183 152 N C 2.004 177.575 175.510 0.103 0.000 1.016 152 N CA 1.901 54.959 53.050 0.013 0.000 0.866 152 N CB -0.123 38.422 38.487 0.096 0.000 0.980 152 N HN 0.829 nan 8.380 nan 0.000 0.430 153 S N -0.963 114.813 115.700 0.127 0.000 2.474 153 S HA 0.029 4.502 4.470 0.005 0.000 0.235 153 S C 2.024 176.806 174.600 0.304 0.000 0.997 153 S CA 0.930 59.286 58.200 0.260 0.000 0.949 153 S CB -0.063 63.309 63.200 0.288 0.000 0.766 153 S HN 0.191 nan 8.310 nan 0.000 0.517 154 S N 1.231 117.047 115.700 0.192 0.000 2.324 154 S HA 0.244 4.717 4.470 0.005 0.000 0.210 154 S C 1.641 176.334 174.600 0.156 0.000 1.027 154 S CA 0.542 58.847 58.200 0.176 0.000 0.945 154 S CB -0.560 62.754 63.200 0.190 0.000 0.908 154 S HN 0.569 nan 8.310 nan 0.000 0.496 155 I N 1.240 121.899 120.570 0.149 0.000 2.493 155 I HA 0.004 4.177 4.170 0.005 0.000 0.254 155 I C 2.106 178.310 176.117 0.145 0.000 1.160 155 I CA 1.090 62.466 61.300 0.128 0.000 1.445 155 I CB -0.612 37.445 38.000 0.096 0.000 1.086 155 I HN 0.478 nan 8.210 nan 0.000 0.433 156 G N 1.112 109.968 108.800 0.093 0.000 2.446 156 G HA2 -0.312 3.651 3.960 0.005 0.000 0.217 156 G HA3 -0.312 3.651 3.960 0.005 0.000 0.217 156 G C 1.532 176.402 174.900 -0.049 0.000 1.168 156 G CA 0.968 46.063 45.100 -0.008 0.000 0.771 156 G HN 0.384 nan 8.290 nan 0.000 0.551 157 L N -0.205 121.039 121.223 0.035 0.000 2.056 157 L HA 0.120 4.463 4.340 0.005 0.000 0.207 157 L C 2.456 179.290 176.870 -0.059 0.000 1.078 157 L CA 1.600 56.398 54.840 -0.070 0.000 0.749 157 L CB -0.802 41.164 42.059 -0.155 0.000 0.901 157 L HN 0.244 nan 8.230 nan 0.000 0.433 158 F N 0.425 120.325 119.950 -0.083 0.000 2.091 158 F HA -0.146 4.385 4.527 0.006 0.000 0.299 158 F C 2.183 177.934 175.800 -0.082 0.000 1.103 158 F CA 1.961 59.917 58.000 -0.073 0.000 1.228 158 F CB -1.054 37.914 39.000 -0.053 0.000 0.984 158 F HN 0.127 nan 8.300 nan 0.000 0.477 159 G N -0.320 108.378 108.800 -0.171 0.000 2.446 159 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 159 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 159 G C 1.818 176.582 174.900 -0.227 0.000 1.168 159 G CA 1.039 46.021 45.100 -0.197 0.000 0.771 159 G HN 0.678 nan 8.290 nan 0.000 0.551 160 A N 0.382 123.009 122.820 -0.322 0.000 1.902 160 A HA 0.131 4.455 4.320 0.005 0.000 0.217 160 A C 2.431 179.845 177.584 -0.284 0.000 1.181 160 A CA 1.281 53.144 52.037 -0.291 0.000 0.623 160 A CB -0.338 18.456 19.000 -0.343 0.000 0.818 160 A HN 0.361 nan 8.150 nan 0.000 0.443 161 L N -1.074 119.950 121.223 -0.332 0.000 2.179 161 L HA -0.059 4.284 4.340 0.005 0.000 0.208 161 L C 2.985 179.581 176.870 -0.457 0.000 1.096 161 L CA 0.739 55.379 54.840 -0.333 0.000 0.779 161 L CB -0.513 41.406 42.059 -0.233 0.000 0.922 161 L HN 0.414 nan 8.230 nan 0.000 0.443 162 A N 0.332 122.814 122.820 -0.563 0.000 2.019 162 A HA -0.140 4.184 4.320 0.005 0.000 0.219 162 A C 2.111 179.461 177.584 -0.391 0.000 1.164 162 A CA 1.836 53.502 52.037 -0.617 0.000 0.644 162 A CB -0.653 17.826 19.000 -0.868 0.000 0.805 162 A HN 0.348 nan 8.150 nan 0.000 0.449 163 V N -3.657 116.095 119.914 -0.270 0.000 3.649 163 V HA 0.127 4.250 4.120 0.005 0.000 0.275 163 V C 1.651 177.649 176.094 -0.161 0.000 1.281 163 V CA 1.065 63.253 62.300 -0.187 0.000 1.143 163 V CB -0.430 31.321 31.823 -0.121 0.000 0.892 163 V HN 0.394 nan 8.190 nan 0.000 0.441 164 K N 1.274 121.563 120.400 -0.184 0.000 2.009 164 K HA -0.061 4.262 4.320 0.005 0.000 0.210 164 K C -0.061 176.505 176.600 -0.058 0.000 1.049 164 K CA 2.214 58.433 56.287 -0.113 0.000 0.929 164 K CB -1.306 31.143 32.500 -0.084 0.000 0.714 164 K HN 0.467 nan 8.250 nan 0.000 0.440 165 P HA -0.176 nan 4.420 nan 0.000 0.218 165 P C 1.305 178.588 177.300 -0.028 0.000 1.148 165 P CA 1.561 64.663 63.100 0.004 0.000 0.822 165 P CB -0.036 31.680 31.700 0.026 0.000 0.784 166 S N -1.488 114.174 115.700 -0.063 0.000 2.419 166 S HA -0.004 4.469 4.470 0.005 0.000 0.233 166 S C 1.956 176.521 174.600 -0.058 0.000 1.016 166 S CA 1.292 59.452 58.200 -0.066 0.000 0.974 166 S CB -1.546 61.598 63.200 -0.095 0.000 0.786 166 S HN 0.313 nan 8.310 nan 0.000 0.492 167 G N 0.664 109.430 108.800 -0.057 0.000 2.234 167 G HA2 -0.246 3.717 3.960 0.005 0.000 0.260 167 G HA3 -0.246 3.717 3.960 0.005 0.000 0.260 167 G C 0.031 174.895 174.900 -0.061 0.000 0.987 167 G CA 0.405 45.474 45.100 -0.051 0.000 0.625 167 G HN 0.585 nan 8.290 nan 0.000 0.532 168 L N 1.986 123.163 121.223 -0.077 0.000 2.418 168 L HA 0.537 4.880 4.340 0.005 0.000 0.265 168 L C 1.566 178.385 176.870 -0.085 0.000 1.143 168 L CA -0.093 54.695 54.840 -0.087 0.000 0.809 168 L CB 1.191 43.183 42.059 -0.112 0.000 1.124 168 L HN 0.441 nan 8.230 nan 0.000 0.456 169 S N 0.926 116.581 115.700 -0.075 0.000 2.584 169 S HA 0.006 4.479 4.470 0.005 0.000 0.270 169 S C 0.891 175.459 174.600 -0.054 0.000 1.346 169 S CA -0.340 57.830 58.200 -0.051 0.000 1.018 169 S CB 0.389 63.564 63.200 -0.042 0.000 0.899 169 S HN 0.548 nan 8.310 nan 0.000 0.542 170 F N 1.163 121.020 119.950 -0.155 0.000 2.126 170 F HA -0.108 4.421 4.527 0.003 0.000 0.299 170 F C 2.494 178.183 175.800 -0.185 0.000 1.096 170 F CA 2.287 60.181 58.000 -0.177 0.000 1.255 170 F CB -0.373 38.521 39.000 -0.177 0.000 0.997 170 F HN 0.937 nan 8.300 nan 0.000 0.479 171 E N -0.425 119.745 120.200 -0.051 0.000 2.051 171 E HA -0.317 4.037 4.350 0.005 0.000 0.192 171 E C 2.207 178.672 176.600 -0.226 0.000 0.991 171 E CA 1.340 57.658 56.400 -0.138 0.000 0.799 171 E CB -0.223 29.462 29.700 -0.025 0.000 0.748 171 E HN 0.428 nan 8.360 nan 0.000 0.449 172 Q N 0.461 120.159 119.800 -0.170 0.000 2.084 172 Q HA -0.115 4.228 4.340 0.005 0.000 0.202 172 Q C 1.818 177.677 176.000 -0.236 0.000 0.978 172 Q CA 1.963 57.667 55.803 -0.164 0.000 0.844 172 Q CB -0.432 28.238 28.738 -0.113 0.000 0.898 172 Q HN 0.329 nan 8.270 nan 0.000 0.426 173 A N -0.029 122.617 122.820 -0.291 0.000 1.877 173 A HA -0.211 4.112 4.320 0.005 0.000 0.216 173 A C 2.098 179.410 177.584 -0.453 0.000 1.186 173 A CA 1.948 53.785 52.037 -0.334 0.000 0.620 173 A CB -0.722 18.070 19.000 -0.347 0.000 0.822 173 A HN 0.521 nan 8.150 nan 0.000 0.443 174 M N -0.940 118.255 119.600 -0.676 0.000 2.080 174 M HA -0.177 4.306 4.480 0.005 0.000 0.260 174 M C 2.173 177.913 176.300 -0.934 0.000 1.068 174 M CA 2.351 57.109 55.300 -0.903 0.000 1.109 174 M CB -0.556 31.348 32.600 -1.161 0.000 1.342 174 M HN 0.438 nan 8.290 nan 0.000 0.405 175 Q N -0.601 118.803 119.800 -0.659 0.000 2.045 175 Q HA -0.148 4.196 4.340 0.005 0.000 0.206 175 Q C 1.890 177.762 176.000 -0.213 0.000 0.991 175 Q CA 3.001 58.604 55.803 -0.333 0.000 0.851 175 Q CB -0.874 27.787 28.738 -0.129 0.000 0.911 175 Q HN 0.609 nan 8.270 nan 0.000 0.418 176 T N -0.006 114.427 114.554 -0.201 0.000 2.857 176 T HA 0.001 4.355 4.350 0.005 0.000 0.266 176 T C 1.526 176.153 174.700 -0.121 0.000 1.048 176 T CA 1.305 63.327 62.100 -0.130 0.000 1.139 176 T CB -0.038 68.761 68.868 -0.115 0.000 0.874 176 T HN 0.282 nan 8.240 nan 0.000 0.455 177 R N -0.283 120.115 120.500 -0.171 0.000 2.282 177 R HA 0.293 4.637 4.340 0.005 0.000 0.195 177 R C 1.533 177.782 176.300 -0.084 0.000 0.909 177 R CA 0.231 56.258 56.100 -0.122 0.000 1.039 177 R CB 0.433 30.649 30.300 -0.140 0.000 1.015 177 R HN 0.215 nan 8.270 nan 0.000 0.513 178 V N -0.866 118.965 119.914 -0.138 0.000 3.134 178 V HA 0.031 4.154 4.120 0.005 0.000 0.222 178 V C 1.416 177.587 176.094 0.128 0.000 1.247 178 V CA 0.466 62.761 62.300 -0.009 0.000 1.281 178 V CB -0.321 31.467 31.823 -0.059 0.000 1.169 178 V HN -0.033 nan 8.190 nan 0.000 0.512 179 F N 1.505 121.391 119.950 -0.108 0.000 2.051 179 F HA -0.156 4.376 4.527 0.008 0.000 0.296 179 F C 2.630 178.357 175.800 -0.121 0.000 1.122 179 F CA 1.571 59.472 58.000 -0.164 0.000 1.201 179 F CB -1.291 37.528 39.000 -0.301 0.000 0.978 179 F HN 0.187 nan 8.300 nan 0.000 0.472 180 Q N -0.130 119.719 119.800 0.082 0.000 2.030 180 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 180 Q C -0.246 175.767 176.000 0.022 0.000 0.986 180 Q CA 2.081 57.893 55.803 0.015 0.000 0.843 180 Q CB -1.559 27.171 28.738 -0.014 0.000 0.904 180 Q HN 0.263 nan 8.270 nan 0.000 0.420 181 P HA -0.154 nan 4.420 nan 0.000 0.218 181 P C 0.676 178.009 177.300 0.055 0.000 1.148 181 P CA 1.221 64.341 63.100 0.034 0.000 0.822 181 P CB 0.029 31.750 31.700 0.034 0.000 0.784 182 L N -1.437 119.844 121.223 0.097 0.000 2.591 182 L HA 0.130 4.473 4.340 0.005 0.000 0.228 182 L C 0.444 177.363 176.870 0.082 0.000 1.133 182 L CA 0.177 55.090 54.840 0.121 0.000 0.880 182 L CB -0.687 41.513 42.059 0.236 0.000 1.033 182 L HN -0.033 nan 8.230 nan 0.000 0.450 183 K N 0.645 121.069 120.400 0.041 0.000 3.071 183 K HA -0.172 4.151 4.320 0.005 0.000 0.265 183 K C -0.234 176.352 176.600 -0.025 0.000 1.060 183 K CA 0.364 56.653 56.287 0.003 0.000 0.767 183 K CB -1.713 30.794 32.500 0.011 0.000 1.241 183 K HN 0.314 nan 8.250 nan 0.000 0.486 184 L N 1.276 122.465 121.223 -0.057 0.000 2.422 184 L HA 0.127 4.470 4.340 0.005 0.000 0.256 184 L C 0.957 177.594 176.870 -0.388 0.000 1.202 184 L CA -0.483 54.244 54.840 -0.189 0.000 1.119 184 L CB 0.067 41.986 42.059 -0.233 0.000 1.383 184 L HN 0.172 nan 8.230 nan 0.000 0.411 185 N N -0.029 118.482 118.700 -0.315 0.000 2.461 185 N HA -0.027 4.716 4.740 0.005 0.000 0.188 185 N C 0.326 175.253 175.510 -0.973 0.000 1.134 185 N CA 0.567 53.306 53.050 -0.518 0.000 0.878 185 N CB 0.187 38.478 38.487 -0.327 0.000 0.972 185 N HN 0.560 nan 8.380 nan 0.000 0.456 186 H N -1.343 117.355 119.070 -0.619 0.000 2.676 186 H HA 0.326 4.886 4.556 0.006 0.000 0.238 186 H C -0.630 174.124 175.328 -0.955 0.000 1.276 186 H CA -0.204 55.475 56.048 -0.614 0.000 0.983 186 H CB 0.407 30.076 29.762 -0.154 0.000 2.000 186 H HN -0.184 nan 8.280 nan 0.000 0.584 187 T N 0.446 114.119 114.554 -1.469 0.000 2.824 187 T HA 0.386 4.740 4.350 0.005 0.000 0.282 187 T C -1.036 172.702 174.700 -1.604 0.000 0.993 187 T CA -0.628 60.634 62.100 -1.396 0.000 0.967 187 T CB 1.129 69.107 68.868 -1.484 0.000 0.960 187 T HN 0.289 nan 8.240 nan 0.000 0.441 188 W N 1.978 122.947 121.300 -0.553 0.000 3.138 188 W HA 0.550 5.213 4.660 0.005 0.000 0.331 188 W C 0.531 176.919 176.519 -0.218 0.000 1.166 188 W CA -0.870 56.289 57.345 -0.309 0.000 1.212 188 W CB 1.017 30.296 29.460 -0.302 0.000 1.399 188 W HN 0.492 nan 8.180 nan 0.000 0.514 189 I N 1.635 122.305 120.570 0.166 0.000 2.400 189 I HA -0.064 4.109 4.170 0.005 0.000 0.248 189 I C 0.375 176.488 176.117 -0.007 0.000 1.109 189 I CA 0.927 62.264 61.300 0.061 0.000 1.425 189 I CB -0.037 38.013 38.000 0.083 0.000 1.094 189 I HN 0.312 nan 8.210 nan 0.000 0.425 190 N N 0.959 119.661 118.700 0.003 0.000 2.399 190 N HA 0.251 4.994 4.740 0.005 0.000 0.280 190 N C -0.881 174.497 175.510 -0.219 0.000 1.008 190 N CA -0.314 52.674 53.050 -0.104 0.000 0.894 190 N CB 2.729 41.163 38.487 -0.088 0.000 1.273 190 N HN -0.225 nan 8.380 nan 0.000 0.486 191 V N 4.130 123.819 119.914 -0.374 0.000 2.450 191 V HA 0.106 4.230 4.120 0.005 0.000 0.281 191 V C -1.791 173.948 176.094 -0.593 0.000 1.019 191 V CA -0.869 61.053 62.300 -0.631 0.000 1.062 191 V CB 0.003 31.359 31.823 -0.777 0.000 0.979 191 V HN 0.481 nan 8.190 nan 0.000 0.477 192 P HA 0.226 nan 4.420 nan 0.000 0.272 192 P C -2.075 174.975 177.300 -0.416 0.000 1.223 192 P CA -1.641 61.099 63.100 -0.599 0.000 0.784 192 P CB 0.178 31.401 31.700 -0.795 0.000 0.923 193 P HA -0.259 nan 4.420 nan 0.000 0.217 193 P C 1.238 178.442 177.300 -0.160 0.000 1.151 193 P CA 2.104 65.102 63.100 -0.170 0.000 0.849 193 P CB -0.401 31.227 31.700 -0.120 0.000 0.787 194 A N -0.178 122.529 122.820 -0.190 0.000 2.024 194 A HA -0.186 4.138 4.320 0.005 0.000 0.220 194 A C 1.813 179.321 177.584 -0.126 0.000 1.164 194 A CA 1.506 53.460 52.037 -0.138 0.000 0.643 194 A CB -0.723 18.197 19.000 -0.133 0.000 0.806 194 A HN 0.142 nan 8.150 nan 0.000 0.451 195 E N -0.265 119.803 120.200 -0.220 0.000 2.481 195 E HA 0.024 4.377 4.350 0.005 0.000 0.198 195 E C 1.036 177.565 176.600 -0.117 0.000 1.027 195 E CA -0.043 56.259 56.400 -0.164 0.000 0.900 195 E CB -0.068 29.446 29.700 -0.310 0.000 0.993 195 E HN 0.585 nan 8.360 nan 0.000 0.482 196 E N 1.412 121.547 120.200 -0.107 0.000 2.204 196 E HA -0.187 4.166 4.350 0.005 0.000 0.195 196 E C 1.873 178.492 176.600 0.031 0.000 0.990 196 E CA 0.861 57.244 56.400 -0.029 0.000 0.821 196 E CB -0.097 29.590 29.700 -0.022 0.000 0.750 196 E HN 0.458 nan 8.360 nan 0.000 0.477 197 K N 0.548 120.962 120.400 0.024 0.000 2.209 197 K HA -0.070 4.254 4.320 0.005 0.000 0.204 197 K C 1.308 177.943 176.600 0.058 0.000 1.048 197 K CA 1.199 57.514 56.287 0.048 0.000 0.940 197 K CB -0.024 32.498 32.500 0.037 0.000 0.729 197 K HN -0.035 nan 8.250 nan 0.000 0.451 198 N N -0.233 118.498 118.700 0.051 0.000 2.325 198 N HA -0.068 4.675 4.740 0.005 0.000 0.182 198 N C -0.498 175.060 175.510 0.080 0.000 1.088 198 N CA 0.095 53.179 53.050 0.055 0.000 0.879 198 N CB 0.127 38.647 38.487 0.055 0.000 0.983 198 N HN 0.153 nan 8.380 nan 0.000 0.471 199 Y N 3.223 123.460 120.300 -0.105 0.000 2.584 199 Y HA 0.343 4.896 4.550 0.006 0.000 0.351 199 Y C 0.297 176.113 175.900 -0.141 0.000 1.030 199 Y CA -1.685 56.309 58.100 -0.177 0.000 1.332 199 Y CB -0.569 37.712 38.460 -0.300 0.000 1.148 199 Y HN -0.036 nan 8.280 nan 0.000 0.528 200 A N 5.977 128.823 122.820 0.043 0.000 2.466 200 A HA 0.119 4.442 4.320 0.005 0.000 0.238 200 A C -0.581 177.007 177.584 0.007 0.000 1.074 200 A CA -0.270 51.780 52.037 0.023 0.000 0.774 200 A CB 0.115 19.072 19.000 -0.072 0.000 1.015 200 A HN 0.871 nan 8.150 nan 0.000 0.498 201 W N 0.545 121.854 121.300 0.015 0.000 2.316 201 W HA 0.490 5.154 4.660 0.006 0.000 0.321 201 W C 0.896 177.132 176.519 -0.472 0.000 1.203 201 W CA 0.443 57.594 57.345 -0.324 0.000 1.214 201 W CB 1.176 30.297 29.460 -0.566 0.000 1.169 201 W HN 0.942 nan 8.180 nan 0.000 0.561 202 G N 1.410 110.018 108.800 -0.320 0.000 2.507 202 G HA2 0.455 4.418 3.960 0.005 0.000 0.271 202 G HA3 0.455 4.418 3.960 0.005 0.000 0.271 202 G C -2.064 172.474 174.900 -0.603 0.000 1.189 202 G CA -0.440 44.217 45.100 -0.737 0.000 0.859 202 G HN 0.437 nan 8.290 nan 0.000 0.542 203 Y N -0.162 120.043 120.300 -0.157 0.000 2.326 203 Y HA 0.527 5.080 4.550 0.005 0.000 0.329 203 Y C 0.451 176.339 175.900 -0.020 0.000 0.973 203 Y CA -0.784 57.281 58.100 -0.058 0.000 1.162 203 Y CB 2.180 40.612 38.460 -0.046 0.000 1.147 203 Y HN 0.511 nan 8.280 nan 0.000 0.456 204 R N 2.523 123.082 120.500 0.098 0.000 2.502 204 R HA 0.316 4.659 4.340 0.005 0.000 0.300 204 R C -0.509 175.832 176.300 0.068 0.000 0.984 204 R CA -0.414 55.733 56.100 0.080 0.000 0.882 204 R CB 0.811 31.146 30.300 0.059 0.000 1.180 204 R HN 0.889 nan 8.270 nan 0.000 0.444 205 E N 2.661 122.899 120.200 0.064 0.000 2.403 205 E HA -0.285 4.069 4.350 0.005 0.000 0.241 205 E C 0.524 177.152 176.600 0.046 0.000 1.201 205 E CA 0.865 57.292 56.400 0.045 0.000 0.721 205 E CB -1.041 28.677 29.700 0.031 0.000 1.245 205 E HN 1.169 nan 8.360 nan 0.000 0.392 206 G N -0.587 108.259 108.800 0.076 0.000 2.205 206 G HA2 -0.345 3.618 3.960 0.005 0.000 0.261 206 G HA3 -0.345 3.618 3.960 0.005 0.000 0.261 206 G C 0.259 175.237 174.900 0.130 0.000 0.980 206 G CA 0.741 45.890 45.100 0.082 0.000 0.632 206 G HN 0.182 nan 8.290 nan 0.000 0.533 207 K N 0.602 121.057 120.400 0.092 0.000 2.098 207 K HA 0.697 5.020 4.320 0.005 0.000 0.261 207 K C 0.366 176.913 176.600 -0.089 0.000 0.987 207 K CA 0.103 56.395 56.287 0.008 0.000 0.916 207 K CB 1.673 34.150 32.500 -0.037 0.000 1.039 207 K HN 0.592 nan 8.250 nan 0.000 0.455 208 A N 1.783 124.418 122.820 -0.308 0.000 2.309 208 A HA 0.439 4.762 4.320 0.005 0.000 0.290 208 A C -0.014 177.353 177.584 -0.362 0.000 1.206 208 A CA -0.558 51.074 52.037 -0.676 0.000 0.850 208 A CB -0.033 18.365 19.000 -1.004 0.000 1.118 208 A HN 0.495 nan 8.150 nan 0.000 0.523 209 V N 1.003 120.819 119.914 -0.163 0.000 2.925 209 V HA 0.704 4.827 4.120 0.005 0.000 0.311 209 V C -0.702 175.469 176.094 0.128 0.000 1.104 209 V CA -0.797 61.531 62.300 0.047 0.000 0.954 209 V CB 1.224 33.073 31.823 0.043 0.000 1.022 209 V HN 0.952 nan 8.190 nan 0.000 0.427 210 H N 0.755 119.966 119.070 0.235 0.000 2.731 210 H HA 0.680 5.239 4.556 0.006 0.000 0.368 210 H C -0.413 175.014 175.328 0.164 0.000 1.168 210 H CA -0.981 55.140 56.048 0.122 0.000 1.181 210 H CB 2.252 31.956 29.762 -0.096 0.000 1.743 210 H HN 0.792 nan 8.280 nan 0.000 0.547 211 V N 2.676 122.788 119.914 0.329 0.000 2.694 211 V HA -0.012 4.111 4.120 0.005 0.000 0.306 211 V C 0.019 176.238 176.094 0.208 0.000 1.054 211 V CA 0.231 62.682 62.300 0.251 0.000 1.161 211 V CB 0.501 32.476 31.823 0.253 0.000 0.916 211 V HN 0.859 nan 8.190 nan 0.000 0.490 212 S N 7.198 123.007 115.700 0.182 0.000 2.586 212 S HA 0.620 5.093 4.470 0.005 0.000 0.274 212 S C -2.449 172.239 174.600 0.147 0.000 1.281 212 S CA -1.220 57.066 58.200 0.144 0.000 1.035 212 S CB 1.056 64.323 63.200 0.112 0.000 0.962 212 S HN 0.752 nan 8.310 nan 0.000 0.512 213 P HA 0.510 nan 4.420 nan 0.000 0.269 213 P C 0.090 177.437 177.300 0.078 0.000 1.209 213 P CA -0.020 63.119 63.100 0.065 0.000 0.776 213 P CB 0.413 32.132 31.700 0.033 0.000 0.876 214 G N -0.062 108.774 108.800 0.061 0.000 2.660 214 G HA2 0.565 4.529 3.960 0.005 0.000 0.290 214 G HA3 0.565 4.529 3.960 0.005 0.000 0.290 214 G C -1.457 173.442 174.900 -0.002 0.000 1.432 214 G CA -0.518 44.623 45.100 0.069 0.000 0.807 214 G HN 0.536 nan 8.290 nan 0.000 0.485 215 A N 0.057 122.868 122.820 -0.016 0.000 2.511 215 A HA 0.543 4.866 4.320 0.005 0.000 0.242 215 A C 1.362 178.905 177.584 -0.068 0.000 1.069 215 A CA 0.351 52.358 52.037 -0.050 0.000 0.763 215 A CB -0.383 18.581 19.000 -0.059 0.000 1.001 215 A HN 1.727 nan 8.150 nan 0.000 0.498 216 L N 0.495 121.644 121.223 -0.123 0.000 3.839 216 L HA -0.323 4.020 4.340 0.005 0.000 0.416 216 L C 1.134 177.811 176.870 -0.322 0.000 1.195 216 L CA 0.634 55.356 54.840 -0.197 0.000 0.946 216 L CB -1.735 40.267 42.059 -0.095 0.000 1.891 216 L HN 1.015 nan 8.230 nan 0.000 0.963 217 D N 0.082 120.234 120.400 -0.414 0.000 2.097 217 D HA -0.129 4.514 4.640 0.005 0.000 0.197 217 D C 1.980 177.845 176.300 -0.726 0.000 0.984 217 D CA 1.359 54.823 54.000 -0.893 0.000 0.826 217 D CB -0.122 40.282 40.800 -0.659 0.000 0.973 217 D HN 0.415 nan 8.370 nan 0.000 0.460 218 A N 0.838 123.405 122.820 -0.423 0.000 1.917 218 A HA -0.240 4.083 4.320 0.005 0.000 0.219 218 A C 2.109 179.504 177.584 -0.314 0.000 1.182 218 A CA 2.067 53.945 52.037 -0.263 0.000 0.633 218 A CB -0.732 18.192 19.000 -0.126 0.000 0.819 218 A HN 0.235 nan 8.150 nan 0.000 0.448 219 E N -0.673 119.149 120.200 -0.630 0.000 2.216 219 E HA 0.175 4.528 4.350 0.005 0.000 0.192 219 E C 1.878 178.340 176.600 -0.230 0.000 0.988 219 E CA 1.115 57.069 56.400 -0.742 0.000 0.834 219 E CB -0.157 29.017 29.700 -0.878 0.000 0.772 219 E HN 0.609 nan 8.360 nan 0.000 0.479 220 A N -0.493 122.208 122.820 -0.198 0.000 2.026 220 A HA 0.127 4.450 4.320 0.005 0.000 0.201 220 A C 0.893 178.576 177.584 0.166 0.000 1.318 220 A CA 0.450 52.500 52.037 0.022 0.000 0.857 220 A CB 0.068 19.139 19.000 0.119 0.000 0.939 220 A HN 0.382 nan 8.150 nan 0.000 0.476 221 Y N -4.060 116.261 120.300 0.035 0.000 2.954 221 Y HA 0.477 5.030 4.550 0.006 0.000 0.267 221 Y C 0.997 176.923 175.900 0.043 0.000 1.093 221 Y CA -0.262 57.874 58.100 0.060 0.000 1.257 221 Y CB -0.357 38.143 38.460 0.066 0.000 1.317 221 Y HN 0.007 nan 8.280 nan 0.000 0.587 222 G N 0.784 109.514 108.800 -0.118 0.000 3.088 222 G HA2 0.291 4.254 3.960 0.005 0.000 0.217 222 G HA3 0.291 4.254 3.960 0.005 0.000 0.217 222 G C -0.075 174.794 174.900 -0.053 0.000 1.159 222 G CA 0.182 45.211 45.100 -0.118 0.000 0.760 222 G HN 0.116 nan 8.290 nan 0.000 0.550 223 V N 0.687 120.580 119.914 -0.034 0.000 2.583 223 V HA 0.393 4.517 4.120 0.005 0.000 0.287 223 V C -0.251 175.763 176.094 -0.133 0.000 1.051 223 V CA -0.347 61.883 62.300 -0.117 0.000 1.010 223 V CB 1.371 33.048 31.823 -0.244 0.000 0.988 223 V HN 0.147 nan 8.190 nan 0.000 0.478 224 K N 2.434 122.720 120.400 -0.189 0.000 2.259 224 K HA 0.804 5.127 4.320 0.005 0.000 0.252 224 K C -0.548 175.934 176.600 -0.197 0.000 0.936 224 K CA -0.239 55.941 56.287 -0.179 0.000 0.810 224 K CB 2.045 34.374 32.500 -0.284 0.000 1.143 224 K HN 0.690 nan 8.250 nan 0.000 0.427 225 S N -0.006 115.643 115.700 -0.086 0.000 2.615 225 S HA 0.589 5.062 4.470 0.005 0.000 0.269 225 S C -1.243 173.412 174.600 0.092 0.000 1.161 225 S CA -0.750 57.392 58.200 -0.097 0.000 0.817 225 S CB 1.009 64.118 63.200 -0.152 0.000 1.131 225 S HN 0.689 nan 8.310 nan 0.000 0.467 226 T N 0.329 114.920 114.554 0.062 0.000 2.927 226 T HA 0.511 4.864 4.350 0.005 0.000 0.281 226 T C 1.285 176.068 174.700 0.138 0.000 0.998 226 T CA -0.544 61.636 62.100 0.133 0.000 1.019 226 T CB 0.783 69.665 68.868 0.022 0.000 1.061 226 T HN 0.436 nan 8.240 nan 0.000 0.518 227 I N 0.762 121.426 120.570 0.155 0.000 2.361 227 I HA -0.068 4.105 4.170 0.005 0.000 0.251 227 I C 2.332 178.540 176.117 0.152 0.000 1.133 227 I CA 1.493 62.889 61.300 0.160 0.000 1.413 227 I CB -0.555 37.557 38.000 0.186 0.000 1.073 227 I HN 0.815 nan 8.210 nan 0.000 0.424 228 E N -0.075 120.097 120.200 -0.046 0.000 2.047 228 E HA -0.212 4.142 4.350 0.005 0.000 0.191 228 E C 1.722 178.376 176.600 0.090 0.000 0.987 228 E CA 1.417 57.781 56.400 -0.060 0.000 0.799 228 E CB -0.182 29.367 29.700 -0.252 0.000 0.752 228 E HN 0.467 nan 8.360 nan 0.000 0.449 229 D N 0.188 120.615 120.400 0.045 0.000 2.144 229 D HA -0.124 4.519 4.640 0.005 0.000 0.199 229 D C 1.826 178.225 176.300 0.166 0.000 0.984 229 D CA 0.936 54.970 54.000 0.056 0.000 0.834 229 D CB -0.008 40.752 40.800 -0.067 0.000 0.955 229 D HN 0.069 nan 8.370 nan 0.000 0.465 230 M N 0.259 119.975 119.600 0.192 0.000 2.175 230 M HA 0.023 4.506 4.480 0.005 0.000 0.264 230 M C 2.224 178.700 176.300 0.293 0.000 1.063 230 M CA 0.621 56.097 55.300 0.293 0.000 1.119 230 M CB -1.078 31.677 32.600 0.258 0.000 1.377 230 M HN -0.025 nan 8.290 nan 0.000 0.415 231 A N 0.149 123.120 122.820 0.251 0.000 1.883 231 A HA -0.187 4.136 4.320 0.005 0.000 0.217 231 A C 2.384 180.040 177.584 0.121 0.000 1.186 231 A CA 1.687 53.835 52.037 0.186 0.000 0.624 231 A CB -0.643 18.509 19.000 0.254 0.000 0.822 231 A HN 0.434 nan 8.150 nan 0.000 0.444 232 R N -1.712 118.882 120.500 0.157 0.000 2.096 232 R HA -0.166 4.177 4.340 0.005 0.000 0.235 232 R C 2.172 178.570 176.300 0.164 0.000 1.127 232 R CA 1.430 57.603 56.100 0.123 0.000 0.968 232 R CB -0.356 30.021 30.300 0.128 0.000 0.861 232 R HN 0.873 nan 8.270 nan 0.000 0.440 233 W N 0.789 122.108 121.300 0.032 0.000 2.355 233 W HA -0.216 4.446 4.660 0.004 0.000 0.309 233 W C 1.511 177.977 176.519 -0.087 0.000 1.206 233 W CA 1.211 58.570 57.345 0.023 0.000 1.284 233 W CB -0.056 29.464 29.460 0.100 0.000 1.145 233 W HN -0.099 nan 8.180 nan 0.000 0.502 234 V N 1.045 120.882 119.914 -0.129 0.000 2.295 234 V HA -0.349 3.774 4.120 0.005 0.000 0.246 234 V C 2.398 178.153 176.094 -0.564 0.000 1.049 234 V CA 2.424 64.449 62.300 -0.459 0.000 1.024 234 V CB -1.233 30.454 31.823 -0.226 0.000 0.648 234 V HN 0.165 nan 8.190 nan 0.000 0.447 235 Q N 0.620 120.240 119.800 -0.299 0.000 2.061 235 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 235 Q C 2.365 178.179 176.000 -0.309 0.000 0.984 235 Q CA 2.425 58.069 55.803 -0.266 0.000 0.846 235 Q CB -0.670 27.984 28.738 -0.140 0.000 0.902 235 Q HN 0.636 nan 8.270 nan 0.000 0.421 236 S N 0.532 116.066 115.700 -0.277 0.000 2.368 236 S HA -0.087 4.386 4.470 0.005 0.000 0.225 236 S C 1.578 175.926 174.600 -0.422 0.000 1.030 236 S CA 1.252 59.295 58.200 -0.263 0.000 0.999 236 S CB -0.320 62.795 63.200 -0.141 0.000 0.844 236 S HN 0.489 nan 8.310 nan 0.000 0.459 237 N N 0.979 119.256 118.700 -0.704 0.000 2.354 237 N HA 0.126 4.869 4.740 0.005 0.000 0.179 237 N C 1.602 176.634 175.510 -0.798 0.000 1.021 237 N CA 0.474 53.028 53.050 -0.827 0.000 0.887 237 N CB -0.131 37.650 38.487 -1.177 0.000 0.974 237 N HN 0.329 nan 8.380 nan 0.000 0.437 238 L N 0.486 121.212 121.223 -0.829 0.000 2.056 238 L HA -0.041 4.302 4.340 0.005 0.000 0.207 238 L C 0.780 177.476 176.870 -0.290 0.000 1.078 238 L CA 1.182 55.706 54.840 -0.526 0.000 0.749 238 L CB 0.088 41.878 42.059 -0.449 0.000 0.901 238 L HN -0.077 nan 8.230 nan 0.000 0.433 239 K N -0.755 119.485 120.400 -0.266 0.000 2.842 239 K HA 0.190 4.513 4.320 0.005 0.000 0.176 239 K C -1.872 174.638 176.600 -0.151 0.000 1.080 239 K CA -1.196 54.986 56.287 -0.174 0.000 0.954 239 K CB 1.330 33.744 32.500 -0.144 0.000 1.203 239 K HN -0.140 nan 8.250 nan 0.000 0.611 240 P HA -0.146 nan 4.420 nan 0.000 0.222 240 P C 0.963 178.220 177.300 -0.071 0.000 1.147 240 P CA 0.863 63.897 63.100 -0.109 0.000 0.790 240 P CB 0.289 31.932 31.700 -0.096 0.000 0.780 241 L N -0.308 120.874 121.223 -0.068 0.000 2.275 241 L HA -0.100 4.243 4.340 0.005 0.000 0.215 241 L C 1.788 178.631 176.870 -0.045 0.000 1.119 241 L CA 1.158 55.968 54.840 -0.050 0.000 0.790 241 L CB -0.905 41.125 42.059 -0.048 0.000 0.919 241 L HN -0.086 nan 8.230 nan 0.000 0.443 242 D N 0.261 120.628 120.400 -0.055 0.000 2.312 242 D HA 0.056 4.699 4.640 0.005 0.000 0.211 242 D C 0.797 177.077 176.300 -0.034 0.000 0.964 242 D CA 0.672 54.645 54.000 -0.046 0.000 0.877 242 D CB 0.052 40.818 40.800 -0.056 0.000 0.924 242 D HN 0.232 nan 8.370 nan 0.000 0.515 243 I N 1.875 122.425 120.570 -0.033 0.000 2.471 243 I HA -0.013 4.160 4.170 0.005 0.000 0.286 243 I C 1.385 177.496 176.117 -0.011 0.000 1.079 243 I CA -0.174 61.117 61.300 -0.016 0.000 1.398 243 I CB 0.796 38.790 38.000 -0.010 0.000 1.403 243 I HN -0.160 nan 8.210 nan 0.000 0.530 244 N N 4.221 122.918 118.700 -0.005 0.000 2.415 244 N HA -0.029 4.714 4.740 0.005 0.000 0.176 244 N C -0.013 175.495 175.510 -0.002 0.000 1.042 244 N CA 0.392 53.438 53.050 -0.005 0.000 0.902 244 N CB 0.094 38.578 38.487 -0.005 0.000 0.986 244 N HN 0.550 nan 8.380 nan 0.000 0.447 245 E N 1.494 121.696 120.200 0.003 0.000 2.217 245 E HA 0.088 4.441 4.350 0.005 0.000 0.279 245 E C 0.869 177.472 176.600 0.004 0.000 1.068 245 E CA -0.190 56.213 56.400 0.004 0.000 0.882 245 E CB 0.894 30.599 29.700 0.008 0.000 1.039 245 E HN -0.120 nan 8.360 nan 0.000 0.418 246 K N 1.620 122.021 120.400 0.001 0.000 2.009 246 K HA -0.143 4.180 4.320 0.005 0.000 0.210 246 K C 2.018 178.623 176.600 0.007 0.000 1.049 246 K CA 2.053 58.341 56.287 0.002 0.000 0.929 246 K CB -0.990 31.510 32.500 0.000 0.000 0.714 246 K HN 0.698 nan 8.250 nan 0.000 0.440 247 T N 0.019 114.578 114.554 0.008 0.000 2.833 247 T HA -0.124 4.229 4.350 0.005 0.000 0.269 247 T C 1.933 176.648 174.700 0.024 0.000 1.054 247 T CA 1.054 63.162 62.100 0.014 0.000 1.135 247 T CB -0.321 68.551 68.868 0.006 0.000 0.869 247 T HN 0.040 nan 8.240 nan 0.000 0.466 248 L N 1.301 122.539 121.223 0.026 0.000 2.072 248 L HA 0.084 4.427 4.340 0.005 0.000 0.205 248 L C 2.848 179.743 176.870 0.042 0.000 1.079 248 L CA 1.919 56.786 54.840 0.045 0.000 0.752 248 L CB -1.086 41.004 42.059 0.051 0.000 0.906 248 L HN 0.420 nan 8.230 nan 0.000 0.436 249 Q N -0.795 119.017 119.800 0.021 0.000 2.077 249 Q HA -0.323 4.020 4.340 0.005 0.000 0.206 249 Q C 2.288 178.294 176.000 0.010 0.000 0.989 249 Q CA 2.442 58.247 55.803 0.004 0.000 0.853 249 Q CB -0.293 28.441 28.738 -0.006 0.000 0.907 249 Q HN 0.736 nan 8.270 nan 0.000 0.418 250 Q N -0.907 118.905 119.800 0.019 0.000 2.123 250 Q HA -0.087 4.256 4.340 0.005 0.000 0.199 250 Q C 1.957 177.988 176.000 0.051 0.000 0.966 250 Q CA 1.238 57.057 55.803 0.027 0.000 0.845 250 Q CB -0.262 28.490 28.738 0.024 0.000 0.907 250 Q HN 0.533 nan 8.270 nan 0.000 0.439 251 G N 1.369 110.207 108.800 0.064 0.000 2.418 251 G HA2 -0.233 3.731 3.960 0.005 0.000 0.217 251 G HA3 -0.233 3.731 3.960 0.005 0.000 0.217 251 G C 1.427 176.400 174.900 0.122 0.000 1.158 251 G CA 0.816 45.974 45.100 0.098 0.000 0.771 251 G HN 0.354 nan 8.290 nan 0.000 0.545 252 I N 0.286 120.911 120.570 0.091 0.000 2.226 252 I HA -0.242 3.931 4.170 0.005 0.000 0.245 252 I C 3.025 179.179 176.117 0.061 0.000 1.100 252 I CA 1.329 62.671 61.300 0.070 0.000 1.374 252 I CB -0.376 37.608 38.000 -0.026 0.000 1.057 252 I HN 0.285 nan 8.210 nan 0.000 0.413 253 Q N 0.521 120.342 119.800 0.034 0.000 2.084 253 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 253 Q C 2.376 178.412 176.000 0.060 0.000 0.978 253 Q CA 1.377 57.192 55.803 0.021 0.000 0.844 253 Q CB -0.132 28.607 28.738 0.002 0.000 0.898 253 Q HN 0.523 nan 8.270 nan 0.000 0.426 254 L N -0.023 121.261 121.223 0.102 0.000 2.141 254 L HA -0.137 4.206 4.340 0.005 0.000 0.209 254 L C 2.401 179.429 176.870 0.265 0.000 1.094 254 L CA 0.766 55.705 54.840 0.166 0.000 0.763 254 L CB -0.475 41.690 42.059 0.176 0.000 0.908 254 L HN 0.206 nan 8.230 nan 0.000 0.437 255 A N -0.817 122.157 122.820 0.256 0.000 2.067 255 A HA -0.184 4.139 4.320 0.005 0.000 0.219 255 A C 2.091 179.903 177.584 0.380 0.000 1.158 255 A CA 1.184 53.428 52.037 0.346 0.000 0.661 255 A CB -0.242 18.998 19.000 0.400 0.000 0.801 255 A HN 0.481 nan 8.150 nan 0.000 0.452 256 Q N -0.003 119.933 119.800 0.227 0.000 2.319 256 Q HA 0.173 4.516 4.340 0.005 0.000 0.202 256 Q C -0.112 175.909 176.000 0.035 0.000 0.896 256 Q CA -0.311 55.563 55.803 0.119 0.000 0.942 256 Q CB 0.366 29.096 28.738 -0.013 0.000 1.083 256 Q HN 0.515 nan 8.270 nan 0.000 0.510 257 S N 0.986 116.687 115.700 0.002 0.000 2.579 257 S HA 0.177 4.650 4.470 0.005 0.000 0.275 257 S C 0.066 174.454 174.600 -0.353 0.000 1.345 257 S CA -0.047 57.994 58.200 -0.265 0.000 1.031 257 S CB 0.547 63.453 63.200 -0.491 0.000 0.892 257 S HN 0.232 nan 8.310 nan 0.000 0.529 258 R N 1.647 121.915 120.500 -0.386 0.000 2.204 258 R HA 0.230 4.573 4.340 0.005 0.000 0.341 258 R C -0.340 175.783 176.300 -0.296 0.000 1.035 258 R CA -0.121 55.861 56.100 -0.197 0.000 0.887 258 R CB 0.345 30.519 30.300 -0.210 0.000 1.114 258 R HN 0.694 nan 8.270 nan 0.000 0.473 259 Y N 0.682 120.984 120.300 0.004 0.000 2.441 259 Y HA 0.124 4.677 4.550 0.005 0.000 0.288 259 Y C 0.177 175.760 175.900 -0.529 0.000 1.118 259 Y CA 0.387 58.324 58.100 -0.273 0.000 1.215 259 Y CB 0.516 38.842 38.460 -0.224 0.000 1.118 259 Y HN 0.452 nan 8.280 nan 0.000 0.547 260 W N -0.255 121.219 121.300 0.290 0.000 3.107 260 W HA 0.551 5.213 4.660 0.004 0.000 0.331 260 W C -0.888 175.751 176.519 0.200 0.000 1.204 260 W CA -0.989 56.485 57.345 0.215 0.000 1.184 260 W CB 1.115 30.687 29.460 0.187 0.000 1.421 260 W HN -0.462 nan 8.180 nan 0.000 0.544 261 Q N 1.259 121.269 119.800 0.350 0.000 2.333 261 Q HA 0.665 5.009 4.340 0.005 0.000 0.267 261 Q C -1.118 174.911 176.000 0.049 0.000 1.012 261 Q CA -0.348 55.498 55.803 0.072 0.000 0.824 261 Q CB 1.903 30.620 28.738 -0.034 0.000 1.290 261 Q HN 0.488 nan 8.270 nan 0.000 0.449 262 T N 2.913 117.445 114.554 -0.036 0.000 2.906 262 T HA 0.542 4.895 4.350 0.005 0.000 0.302 262 T C 0.333 174.982 174.700 -0.086 0.000 1.002 262 T CA 0.091 62.172 62.100 -0.032 0.000 0.988 262 T CB 1.254 70.125 68.868 0.004 0.000 0.972 262 T HN 0.983 nan 8.240 nan 0.000 0.447 263 G N 4.067 112.817 108.800 -0.083 0.000 2.634 263 G HA2 -0.315 3.648 3.960 0.005 0.000 0.318 263 G HA3 -0.315 3.648 3.960 0.005 0.000 0.318 263 G C 0.408 175.220 174.900 -0.146 0.000 1.207 263 G CA 0.681 45.727 45.100 -0.090 0.000 0.987 263 G HN 0.642 nan 8.290 nan 0.000 0.547 264 D N 0.804 121.126 120.400 -0.131 0.000 2.349 264 D HA 0.212 4.856 4.640 0.005 0.000 0.214 264 D C 1.175 177.353 176.300 -0.203 0.000 1.063 264 D CA 0.214 54.126 54.000 -0.147 0.000 0.847 264 D CB 0.203 40.957 40.800 -0.076 0.000 0.933 264 D HN 0.317 nan 8.370 nan 0.000 0.513 265 M N 0.686 120.165 119.600 -0.201 0.000 2.363 265 M HA 0.272 4.755 4.480 0.005 0.000 0.343 265 M C -1.471 174.686 176.300 -0.239 0.000 1.165 265 M CA -0.488 54.757 55.300 -0.092 0.000 1.046 265 M CB 1.236 33.886 32.600 0.084 0.000 1.648 265 M HN -0.203 nan 8.290 nan 0.000 0.452 266 Y N 1.914 122.326 120.300 0.186 0.000 2.364 266 Y HA 0.375 4.928 4.550 0.005 0.000 0.340 266 Y C -0.192 175.868 175.900 0.266 0.000 0.975 266 Y CA -0.689 57.532 58.100 0.202 0.000 1.089 266 Y CB 1.474 40.018 38.460 0.140 0.000 1.192 266 Y HN 0.555 nan 8.280 nan 0.000 0.454 267 Q N 2.069 122.151 119.800 0.470 0.000 2.296 267 Q HA 0.556 4.899 4.340 0.005 0.000 0.257 267 Q C -0.004 176.299 176.000 0.504 0.000 0.942 267 Q CA -0.197 55.888 55.803 0.470 0.000 0.939 267 Q CB 1.120 30.157 28.738 0.498 0.000 1.198 267 Q HN 0.899 nan 8.270 nan 0.000 0.429 268 G N 2.705 111.773 108.800 0.447 0.000 2.736 268 G HA2 0.485 4.448 3.960 0.005 0.000 0.229 268 G HA3 0.485 4.448 3.960 0.005 0.000 0.229 268 G C -0.928 174.162 174.900 0.317 0.000 1.380 268 G CA -0.853 44.538 45.100 0.485 0.000 1.040 268 G HN 0.599 nan 8.290 nan 0.000 0.568 269 L N 1.266 122.650 121.223 0.269 0.000 2.302 269 L HA 0.437 4.780 4.340 0.005 0.000 0.285 269 L C 1.408 178.339 176.870 0.102 0.000 1.090 269 L CA 0.512 55.385 54.840 0.054 0.000 0.866 269 L CB 0.331 42.407 42.059 0.029 0.000 1.244 269 L HN 1.049 nan 8.230 nan 0.000 0.435 270 G N 1.998 110.832 108.800 0.056 0.000 4.039 270 G HA2 -0.306 3.657 3.960 0.005 0.000 0.220 270 G HA3 -0.306 3.657 3.960 0.005 0.000 0.220 270 G C 0.029 174.975 174.900 0.076 0.000 1.391 270 G CA -0.197 44.927 45.100 0.039 0.000 0.920 270 G HN 0.511 nan 8.290 nan 0.000 0.599 271 W N 2.495 123.915 121.300 0.200 0.000 2.170 271 W HA 0.536 5.199 4.660 0.004 0.000 0.342 271 W C 0.859 177.503 176.519 0.208 0.000 1.294 271 W CA 0.007 57.454 57.345 0.171 0.000 1.246 271 W CB 0.337 29.871 29.460 0.124 0.000 1.156 271 W HN 0.374 nan 8.180 nan 0.000 0.572 272 E N 1.582 122.090 120.200 0.513 0.000 2.256 272 E HA 0.598 4.951 4.350 0.005 0.000 0.267 272 E C -0.857 176.029 176.600 0.477 0.000 0.892 272 E CA -1.177 55.499 56.400 0.460 0.000 0.775 272 E CB 1.761 31.703 29.700 0.403 0.000 1.207 272 E HN 0.177 nan 8.360 nan 0.000 0.420 273 M N 1.857 121.703 119.600 0.409 0.000 2.501 273 M HA 0.474 4.958 4.480 0.005 0.000 0.293 273 M C -1.602 174.931 176.300 0.388 0.000 1.192 273 M CA -0.376 55.116 55.300 0.320 0.000 0.886 273 M CB 1.764 34.487 32.600 0.205 0.000 1.710 273 M HN 0.302 nan 8.290 nan 0.000 0.457 274 L N 0.520 121.940 121.223 0.329 0.000 2.393 274 L HA 0.545 4.888 4.340 0.005 0.000 0.260 274 L C -0.794 176.253 176.870 0.296 0.000 1.002 274 L CA -0.687 54.346 54.840 0.323 0.000 0.818 274 L CB 1.851 44.014 42.059 0.173 0.000 1.369 274 L HN 0.544 nan 8.230 nan 0.000 0.412 275 D N 1.120 121.684 120.400 0.274 0.000 2.425 275 D HA -0.033 4.610 4.640 0.005 0.000 0.247 275 D C -0.848 175.588 176.300 0.227 0.000 1.147 275 D CA 0.227 54.349 54.000 0.204 0.000 0.879 275 D CB 1.060 41.951 40.800 0.151 0.000 1.179 275 D HN 0.357 nan 8.370 nan 0.000 0.456 276 W N 4.948 126.290 121.300 0.070 0.000 2.365 276 W HA 0.230 4.893 4.660 0.005 0.000 0.316 276 W C -2.197 174.350 176.519 0.048 0.000 1.164 276 W CA -1.890 55.501 57.345 0.078 0.000 1.204 276 W CB 1.123 30.654 29.460 0.118 0.000 1.213 276 W HN 0.222 nan 8.180 nan 0.000 0.539 277 P HA 0.042 nan 4.420 nan 0.000 0.271 277 P C -0.457 176.475 177.300 -0.615 0.000 1.216 277 P CA 0.131 62.491 63.100 -1.234 0.000 0.771 277 P CB 1.178 32.353 31.700 -0.874 0.000 0.864 278 V N 0.439 119.978 119.914 -0.626 0.000 2.439 278 V HA 0.382 4.505 4.120 0.005 0.000 0.282 278 V C 0.352 176.188 176.094 -0.429 0.000 1.039 278 V CA -1.014 61.087 62.300 -0.332 0.000 0.913 278 V CB 1.206 32.885 31.823 -0.239 0.000 0.983 278 V HN 0.509 nan 8.190 nan 0.000 0.460 279 N N 5.491 123.984 118.700 -0.343 0.000 2.438 279 N HA 0.206 4.949 4.740 0.005 0.000 0.267 279 N C -1.685 173.549 175.510 -0.460 0.000 1.222 279 N CA -1.160 51.674 53.050 -0.360 0.000 0.930 279 N CB 1.833 40.168 38.487 -0.253 0.000 1.083 279 N HN 0.533 nan 8.380 nan 0.000 0.476 280 P HA -0.111 nan 4.420 nan 0.000 0.218 280 P C 0.804 177.795 177.300 -0.515 0.000 1.149 280 P CA 0.932 63.537 63.100 -0.824 0.000 0.817 280 P CB 0.298 31.084 31.700 -1.523 0.000 0.785 281 D N 0.058 120.215 120.400 -0.406 0.000 2.126 281 D HA -0.210 4.433 4.640 0.005 0.000 0.190 281 D C 1.983 178.166 176.300 -0.196 0.000 1.001 281 D CA 2.374 56.219 54.000 -0.259 0.000 0.841 281 D CB -0.444 40.233 40.800 -0.205 0.000 0.949 281 D HN 0.120 nan 8.370 nan 0.000 0.446 282 S N 0.631 116.216 115.700 -0.193 0.000 2.365 282 S HA -0.280 4.193 4.470 0.005 0.000 0.221 282 S C 2.386 176.926 174.600 -0.100 0.000 1.037 282 S CA 2.032 60.151 58.200 -0.134 0.000 1.060 282 S CB -1.462 61.659 63.200 -0.131 0.000 0.974 282 S HN 0.586 nan 8.310 nan 0.000 0.427 283 I N 0.214 120.711 120.570 -0.121 0.000 2.454 283 I HA -0.036 4.137 4.170 0.005 0.000 0.254 283 I C 2.273 178.374 176.117 -0.028 0.000 1.156 283 I CA 1.412 62.692 61.300 -0.034 0.000 1.433 283 I CB -0.694 37.269 38.000 -0.063 0.000 1.082 283 I HN 0.265 nan 8.210 nan 0.000 0.432 284 I N 0.599 121.113 120.570 -0.094 0.000 2.867 284 I HA 0.007 4.180 4.170 0.005 0.000 0.265 284 I C 1.788 177.868 176.117 -0.062 0.000 1.162 284 I CA 0.643 61.897 61.300 -0.077 0.000 1.471 284 I CB -0.186 37.749 38.000 -0.108 0.000 1.123 284 I HN 0.264 nan 8.210 nan 0.000 0.440 285 N N -0.030 118.625 118.700 -0.074 0.000 2.509 285 N HA 0.104 4.848 4.740 0.005 0.000 0.254 285 N C 1.639 177.117 175.510 -0.052 0.000 1.064 285 N CA 0.916 53.930 53.050 -0.061 0.000 0.865 285 N CB -0.221 38.224 38.487 -0.072 0.000 1.659 285 N HN 0.209 nan 8.380 nan 0.000 0.495 286 G N 0.788 109.552 108.800 -0.061 0.000 2.556 286 G HA2 -0.085 3.878 3.960 0.005 0.000 0.215 286 G HA3 -0.085 3.878 3.960 0.005 0.000 0.215 286 G C 1.133 176.009 174.900 -0.040 0.000 1.258 286 G CA 1.457 46.526 45.100 -0.052 0.000 0.811 286 G HN 0.351 nan 8.290 nan 0.000 0.557 287 S N -1.188 114.490 115.700 -0.037 0.000 2.648 287 S HA 0.135 4.608 4.470 0.005 0.000 0.270 287 S C 0.712 175.300 174.600 -0.019 0.000 1.082 287 S CA 0.021 58.205 58.200 -0.028 0.000 1.116 287 S CB 0.667 63.849 63.200 -0.031 0.000 1.040 287 S HN 0.282 nan 8.310 nan 0.000 0.572 288 D N 2.348 122.740 120.400 -0.012 0.000 2.424 288 D HA 0.157 4.800 4.640 0.005 0.000 0.220 288 D C 1.017 177.327 176.300 0.018 0.000 1.150 288 D CA 0.076 54.085 54.000 0.014 0.000 0.831 288 D CB -0.108 40.720 40.800 0.047 0.000 0.981 288 D HN 0.413 nan 8.370 nan 0.000 0.500 289 N N 0.385 119.079 118.700 -0.009 0.000 2.422 289 N HA -0.083 4.660 4.740 0.005 0.000 0.181 289 N C 0.185 175.675 175.510 -0.033 0.000 1.080 289 N CA 0.262 53.303 53.050 -0.015 0.000 0.893 289 N CB 0.079 38.551 38.487 -0.026 0.000 0.973 289 N HN -0.202 nan 8.380 nan 0.000 0.456 290 K N -0.595 119.777 120.400 -0.046 0.000 3.291 290 K HA -0.109 4.214 4.320 0.005 0.000 0.290 290 K C -0.020 176.549 176.600 -0.053 0.000 1.235 290 K CA 0.590 56.832 56.287 -0.075 0.000 0.848 290 K CB -2.170 30.255 32.500 -0.125 0.000 1.295 290 K HN 0.326 nan 8.250 nan 0.000 0.497 291 I N -0.611 119.940 120.570 -0.032 0.000 2.867 291 I HA 0.047 4.220 4.170 0.005 0.000 0.265 291 I C 1.511 177.622 176.117 -0.009 0.000 1.162 291 I CA 0.767 62.056 61.300 -0.019 0.000 1.471 291 I CB -0.714 37.278 38.000 -0.013 0.000 1.123 291 I HN 0.254 nan 8.210 nan 0.000 0.440 292 A N 1.412 124.227 122.820 -0.008 0.000 2.252 292 A HA 0.521 4.844 4.320 0.005 0.000 0.305 292 A C -0.515 177.074 177.584 0.008 0.000 1.097 292 A CA -0.316 51.723 52.037 0.004 0.000 0.849 292 A CB 0.723 19.726 19.000 0.005 0.000 1.142 292 A HN 0.126 nan 8.150 nan 0.000 0.499 293 L N 0.940 122.179 121.223 0.027 0.000 2.265 293 L HA 0.659 5.002 4.340 0.005 0.000 0.289 293 L C 0.121 177.023 176.870 0.054 0.000 1.033 293 L CA -0.111 54.757 54.840 0.046 0.000 0.814 293 L CB 0.558 42.656 42.059 0.066 0.000 1.203 293 L HN 0.758 nan 8.230 nan 0.000 0.423 294 A N 4.846 127.695 122.820 0.049 0.000 2.304 294 A HA 0.860 5.184 4.320 0.005 0.000 0.314 294 A C -0.346 177.269 177.584 0.052 0.000 1.187 294 A CA -0.250 51.810 52.037 0.039 0.000 0.810 294 A CB 0.959 19.965 19.000 0.009 0.000 1.183 294 A HN 0.971 nan 8.150 nan 0.000 0.487 295 A N 3.556 126.411 122.820 0.058 0.000 2.320 295 A HA 0.683 5.006 4.320 0.005 0.000 0.287 295 A C 0.111 177.620 177.584 -0.125 0.000 1.181 295 A CA -0.412 51.620 52.037 -0.009 0.000 0.831 295 A CB 0.265 19.303 19.000 0.063 0.000 1.102 295 A HN 0.707 nan 8.150 nan 0.000 0.513 296 R N 2.811 123.205 120.500 -0.177 0.000 2.532 296 R HA 0.400 4.743 4.340 0.005 0.000 0.297 296 R C -3.186 172.983 176.300 -0.218 0.000 0.984 296 R CA -2.028 53.978 56.100 -0.156 0.000 0.884 296 R CB 1.749 32.004 30.300 -0.076 0.000 1.182 296 R HN 0.409 nan 8.270 nan 0.000 0.442 297 P HA 0.006 nan 4.420 nan 0.000 0.268 297 P C -0.206 177.034 177.300 -0.099 0.000 1.205 297 P CA -0.231 62.754 63.100 -0.192 0.000 0.771 297 P CB 0.628 32.243 31.700 -0.143 0.000 0.858 298 V N 0.150 120.021 119.914 -0.072 0.000 2.667 298 V HA 0.567 4.690 4.120 0.005 0.000 0.308 298 V C -0.185 176.020 176.094 0.185 0.000 1.048 298 V CA -1.074 61.262 62.300 0.061 0.000 0.928 298 V CB 1.950 33.792 31.823 0.031 0.000 1.004 298 V HN 0.348 nan 8.190 nan 0.000 0.444 299 K N 2.740 123.289 120.400 0.248 0.000 2.213 299 K HA 0.749 5.072 4.320 0.005 0.000 0.270 299 K C 0.066 176.884 176.600 0.363 0.000 1.002 299 K CA -0.347 56.089 56.287 0.250 0.000 0.868 299 K CB 1.464 34.049 32.500 0.142 0.000 1.093 299 K HN 1.168 nan 8.250 nan 0.000 0.454 300 A N 5.242 128.252 122.820 0.318 0.000 2.477 300 A HA 0.235 4.558 4.320 0.005 0.000 0.246 300 A C -0.041 177.502 177.584 -0.068 0.000 1.078 300 A CA -0.212 51.816 52.037 -0.015 0.000 0.770 300 A CB -0.145 18.817 19.000 -0.062 0.000 1.011 300 A HN 0.805 nan 8.150 nan 0.000 0.494 301 I N 3.092 123.547 120.570 -0.192 0.000 2.291 301 I HA 0.227 4.400 4.170 0.005 0.000 0.290 301 I C 0.210 176.231 176.117 -0.160 0.000 1.050 301 I CA -0.022 61.211 61.300 -0.112 0.000 1.245 301 I CB 0.996 38.950 38.000 -0.077 0.000 1.405 301 I HN 0.682 nan 8.210 nan 0.000 0.478 302 T N 3.796 118.292 114.554 -0.097 0.000 2.893 302 T HA 0.575 4.928 4.350 0.005 0.000 0.324 302 T C -1.648 173.017 174.700 -0.059 0.000 1.082 302 T CA -1.342 60.708 62.100 -0.084 0.000 0.983 302 T CB 0.915 69.752 68.868 -0.052 0.000 1.005 302 T HN 0.337 nan 8.240 nan 0.000 0.475 303 P HA 0.523 nan 4.420 nan 0.000 0.278 303 P C -3.015 174.203 177.300 -0.138 0.000 1.266 303 P CA -2.074 60.972 63.100 -0.090 0.000 0.807 303 P CB -0.209 31.452 31.700 -0.065 0.000 1.094 304 P HA 0.060 nan 4.420 nan 0.000 0.265 304 P C -0.321 176.817 177.300 -0.271 0.000 1.193 304 P CA 0.404 63.310 63.100 -0.323 0.000 0.765 304 P CB -0.085 31.272 31.700 -0.572 0.000 0.823 305 T N 5.913 120.309 114.554 -0.264 0.000 2.834 305 T HA 0.217 4.570 4.350 0.005 0.000 0.298 305 T C -2.073 172.491 174.700 -0.226 0.000 0.966 305 T CA -0.957 61.014 62.100 -0.215 0.000 1.141 305 T CB -0.250 68.485 68.868 -0.221 0.000 0.905 305 T HN 0.279 nan 8.240 nan 0.000 0.535 306 P HA 0.198 nan 4.420 nan 0.000 0.270 306 P C -0.460 176.761 177.300 -0.132 0.000 1.223 306 P CA -0.502 62.515 63.100 -0.138 0.000 0.785 306 P CB 0.292 31.935 31.700 -0.096 0.000 0.923 307 A N 2.186 124.942 122.820 -0.106 0.000 2.581 307 A HA 0.024 4.347 4.320 0.005 0.000 0.257 307 A C 0.184 177.710 177.584 -0.096 0.000 1.022 307 A CA 0.305 52.285 52.037 -0.094 0.000 0.812 307 A CB -0.944 18.014 19.000 -0.070 0.000 0.918 307 A HN 0.361 nan 8.150 nan 0.000 0.516 308 V N 6.371 126.219 119.914 -0.109 0.000 2.432 308 V HA 0.124 4.248 4.120 0.005 0.000 0.271 308 V C 1.546 177.600 176.094 -0.067 0.000 1.046 308 V CA -0.546 61.698 62.300 -0.093 0.000 0.945 308 V CB 0.939 32.691 31.823 -0.118 0.000 0.992 308 V HN 1.026 nan 8.190 nan 0.000 0.471 309 R N 3.920 124.390 120.500 -0.049 0.000 2.081 309 R HA -0.064 4.279 4.340 0.005 0.000 0.235 309 R C 1.419 177.709 176.300 -0.017 0.000 1.131 309 R CA 1.434 57.510 56.100 -0.040 0.000 0.960 309 R CB -0.384 29.897 30.300 -0.032 0.000 0.856 309 R HN 0.734 nan 8.270 nan 0.000 0.436 310 A N 1.947 124.783 122.820 0.026 0.000 3.077 310 A HA 0.229 4.552 4.320 0.005 0.000 0.255 310 A C -0.380 177.298 177.584 0.157 0.000 1.728 310 A CA 0.041 52.148 52.037 0.115 0.000 1.383 310 A CB -0.136 18.948 19.000 0.140 0.000 1.097 310 A HN 0.061 nan 8.150 nan 0.000 0.634 311 S N 0.209 115.957 115.700 0.080 0.000 2.542 311 S HA 0.481 4.955 4.470 0.005 0.000 0.293 311 S C -0.805 173.836 174.600 0.069 0.000 1.089 311 S CA -0.584 57.674 58.200 0.096 0.000 0.961 311 S CB 1.127 64.311 63.200 -0.026 0.000 1.062 311 S HN 0.669 nan 8.310 nan 0.000 0.483 312 W N 4.244 125.537 121.300 -0.011 0.000 2.357 312 W HA 0.500 5.164 4.660 0.005 0.000 0.317 312 W C -1.727 174.643 176.519 -0.249 0.000 1.101 312 W CA -0.479 56.787 57.345 -0.132 0.000 1.380 312 W CB 0.388 29.873 29.460 0.041 0.000 1.266 312 W HN 0.314 nan 8.180 nan 0.000 0.419 313 V N 7.633 127.110 119.914 -0.728 0.000 2.398 313 V HA 0.370 4.493 4.120 0.005 0.000 0.286 313 V C -0.020 175.624 176.094 -0.750 0.000 1.026 313 V CA -0.319 61.504 62.300 -0.795 0.000 0.868 313 V CB 1.130 32.008 31.823 -1.575 0.000 0.982 313 V HN 0.640 nan 8.190 nan 0.000 0.443 314 H N 2.529 121.466 119.070 -0.221 0.000 2.990 314 H HA 0.908 5.467 4.556 0.005 0.000 0.336 314 H C -1.241 174.281 175.328 0.323 0.000 1.306 314 H CA -1.277 54.755 56.048 -0.028 0.000 1.118 314 H CB 2.281 32.019 29.762 -0.039 0.000 1.856 314 H HN 0.435 nan 8.280 nan 0.000 0.538 315 K N 1.051 121.483 120.400 0.053 0.000 2.561 315 K HA 0.297 4.620 4.320 0.005 0.000 0.254 315 K C -1.411 175.198 176.600 0.017 0.000 0.942 315 K CA -0.400 55.866 56.287 -0.035 0.000 0.818 315 K CB 2.666 35.140 32.500 -0.043 0.000 1.306 315 K HN 0.786 nan 8.250 nan 0.000 0.435 316 T N 1.262 115.872 114.554 0.094 0.000 2.918 316 T HA 0.825 5.178 4.350 0.005 0.000 0.283 316 T C -0.444 174.342 174.700 0.144 0.000 1.001 316 T CA -0.080 62.161 62.100 0.236 0.000 1.041 316 T CB 0.743 69.714 68.868 0.172 0.000 1.028 316 T HN 0.670 nan 8.240 nan 0.000 0.511 317 G N 0.804 109.703 108.800 0.165 0.000 2.746 317 G HA2 0.720 4.684 3.960 0.005 0.000 0.297 317 G HA3 0.720 4.684 3.960 0.005 0.000 0.297 317 G C -1.563 173.432 174.900 0.158 0.000 1.426 317 G CA -0.251 44.949 45.100 0.165 0.000 0.989 317 G HN 0.966 nan 8.290 nan 0.000 0.520 318 A N 0.860 123.773 122.820 0.154 0.000 2.549 318 A HA 0.972 5.295 4.320 0.005 0.000 0.297 318 A C 0.021 177.703 177.584 0.163 0.000 1.061 318 A CA -0.011 52.122 52.037 0.160 0.000 0.690 318 A CB 1.770 20.829 19.000 0.097 0.000 1.287 318 A HN 1.758 nan 8.150 nan 0.000 0.402 319 T N -1.789 112.901 114.554 0.225 0.000 2.883 319 T HA 0.620 4.973 4.350 0.005 0.000 0.284 319 T C 1.356 176.175 174.700 0.199 0.000 1.041 319 T CA 0.118 62.335 62.100 0.195 0.000 1.007 319 T CB 1.064 70.097 68.868 0.276 0.000 1.220 319 T HN 1.525 nan 8.240 nan 0.000 0.552 320 G N -0.270 108.626 108.800 0.161 0.000 2.507 320 G HA2 0.071 4.035 3.960 0.005 0.000 0.221 320 G HA3 0.071 4.035 3.960 0.005 0.000 0.221 320 G C 1.153 176.145 174.900 0.153 0.000 1.119 320 G CA 0.726 45.904 45.100 0.132 0.000 0.751 320 G HN 1.186 nan 8.290 nan 0.000 0.574 321 G N -1.550 107.388 108.800 0.229 0.000 3.228 321 G HA2 0.476 4.439 3.960 0.005 0.000 0.245 321 G HA3 0.476 4.439 3.960 0.005 0.000 0.245 321 G C -0.362 174.535 174.900 -0.006 0.000 1.051 321 G CA -0.463 44.702 45.100 0.107 0.000 0.809 321 G HN 0.197 nan 8.290 nan 0.000 0.531 322 F N -0.312 119.772 119.950 0.222 0.000 2.576 322 F HA 0.687 5.218 4.527 0.006 0.000 0.313 322 F C 0.293 176.231 175.800 0.230 0.000 1.078 322 F CA -1.058 57.110 58.000 0.280 0.000 0.921 322 F CB 2.575 41.763 39.000 0.314 0.000 1.232 322 F HN 0.003 nan 8.300 nan 0.000 0.459 323 G N 0.894 109.957 108.800 0.438 0.000 2.683 323 G HA2 0.557 4.520 3.960 0.005 0.000 0.299 323 G HA3 0.557 4.520 3.960 0.005 0.000 0.299 323 G C -1.491 173.575 174.900 0.276 0.000 1.432 323 G CA -0.714 44.534 45.100 0.247 0.000 0.978 323 G HN 0.715 nan 8.290 nan 0.000 0.513 324 S N 0.962 116.800 115.700 0.231 0.000 2.599 324 S HA 0.852 5.326 4.470 0.005 0.000 0.294 324 S C -1.407 173.377 174.600 0.307 0.000 1.094 324 S CA -1.003 57.349 58.200 0.254 0.000 0.931 324 S CB 2.422 65.767 63.200 0.241 0.000 1.093 324 S HN 0.947 nan 8.310 nan 0.000 0.488 325 Y N 0.252 120.648 120.300 0.161 0.000 2.482 325 Y HA 0.600 5.154 4.550 0.006 0.000 0.334 325 Y C -1.953 174.082 175.900 0.225 0.000 1.091 325 Y CA -0.797 57.411 58.100 0.181 0.000 1.027 325 Y CB 1.624 40.193 38.460 0.181 0.000 1.306 325 Y HN 0.766 nan 8.280 nan 0.000 0.446 326 V N 4.567 124.261 119.914 -0.366 0.000 2.638 326 V HA 0.969 5.092 4.120 0.005 0.000 0.306 326 V C -0.825 175.018 176.094 -0.418 0.000 1.052 326 V CA -0.303 61.905 62.300 -0.153 0.000 0.885 326 V CB 1.456 33.428 31.823 0.249 0.000 0.999 326 V HN 0.979 nan 8.190 nan 0.000 0.424 327 A N 4.700 127.321 122.820 -0.332 0.000 2.515 327 A HA 1.042 5.365 4.320 0.005 0.000 0.298 327 A C -1.277 176.037 177.584 -0.450 0.000 1.059 327 A CA -0.517 51.167 52.037 -0.588 0.000 0.698 327 A CB 1.839 20.323 19.000 -0.861 0.000 1.289 327 A HN 1.402 nan 8.150 nan 0.000 0.404 328 F N -0.753 118.748 119.950 -0.749 0.000 2.668 328 F HA 0.829 5.359 4.527 0.005 0.000 0.309 328 F C -1.375 174.068 175.800 -0.594 0.000 1.117 328 F CA -1.272 56.366 58.000 -0.603 0.000 0.951 328 F CB 1.308 40.019 39.000 -0.483 0.000 1.323 328 F HN 0.296 nan 8.300 nan 0.000 0.451 329 I N 2.511 122.904 120.570 -0.295 0.000 2.495 329 I HA 0.328 4.501 4.170 0.005 0.000 0.277 329 I C -2.128 173.892 176.117 -0.162 0.000 1.045 329 I CA -1.851 59.241 61.300 -0.347 0.000 1.135 329 I CB 1.683 39.319 38.000 -0.605 0.000 1.241 329 I HN 0.379 nan 8.210 nan 0.000 0.469 330 P HA -0.236 nan 4.420 nan 0.000 0.216 330 P C 1.460 178.711 177.300 -0.082 0.000 1.154 330 P CA 1.262 64.336 63.100 -0.045 0.000 0.865 330 P CB 0.366 32.046 31.700 -0.033 0.000 0.789 331 E N 0.036 120.189 120.200 -0.078 0.000 2.204 331 E HA -0.167 4.186 4.350 0.005 0.000 0.194 331 E C 1.337 177.898 176.600 -0.066 0.000 0.989 331 E CA 1.361 57.730 56.400 -0.052 0.000 0.824 331 E CB -0.410 29.288 29.700 -0.004 0.000 0.756 331 E HN 0.149 nan 8.360 nan 0.000 0.477 332 K N 0.025 120.359 120.400 -0.109 0.000 2.358 332 K HA 0.100 4.423 4.320 0.005 0.000 0.197 332 K C -0.416 176.101 176.600 -0.139 0.000 1.025 332 K CA 0.509 56.727 56.287 -0.114 0.000 1.104 332 K CB 0.445 32.858 32.500 -0.144 0.000 0.855 332 K HN 0.073 nan 8.250 nan 0.000 0.531 333 E N 0.619 120.738 120.200 -0.135 0.000 2.476 333 E HA -0.219 4.134 4.350 0.005 0.000 0.251 333 E C -0.928 175.585 176.600 -0.144 0.000 1.130 333 E CA 0.205 56.517 56.400 -0.146 0.000 0.736 333 E CB -1.252 28.356 29.700 -0.154 0.000 1.298 333 E HN 0.088 nan 8.360 nan 0.000 0.400 334 L N -0.255 120.892 121.223 -0.127 0.000 2.386 334 L HA 0.821 5.164 4.340 0.005 0.000 0.271 334 L C 0.142 176.965 176.870 -0.080 0.000 0.993 334 L CA 0.174 54.963 54.840 -0.085 0.000 0.819 334 L CB 2.051 44.057 42.059 -0.089 0.000 1.294 334 L HN 0.087 nan 8.230 nan 0.000 0.414 335 G N 4.111 112.892 108.800 -0.031 0.000 2.660 335 G HA2 0.630 4.593 3.960 0.005 0.000 0.290 335 G HA3 0.630 4.593 3.960 0.005 0.000 0.290 335 G C -2.220 172.694 174.900 0.024 0.000 1.432 335 G CA -0.464 44.618 45.100 -0.029 0.000 0.807 335 G HN 0.757 nan 8.290 nan 0.000 0.485 336 I N -0.075 120.514 120.570 0.031 0.000 2.827 336 I HA 0.656 4.829 4.170 0.005 0.000 0.298 336 I C -1.331 174.861 176.117 0.125 0.000 1.235 336 I CA -1.007 60.355 61.300 0.104 0.000 1.021 336 I CB 2.343 40.429 38.000 0.143 0.000 1.259 336 I HN 0.371 nan 8.210 nan 0.000 0.427 337 V N 7.218 127.237 119.914 0.176 0.000 2.588 337 V HA 0.520 4.643 4.120 0.005 0.000 0.304 337 V C -0.516 175.713 176.094 0.224 0.000 1.042 337 V CA -0.445 61.974 62.300 0.198 0.000 0.877 337 V CB 1.833 33.781 31.823 0.207 0.000 0.996 337 V HN 0.644 nan 8.190 nan 0.000 0.425 338 M N 6.144 125.890 119.600 0.243 0.000 2.093 338 M HA 0.599 5.082 4.480 0.005 0.000 0.297 338 M C -1.308 175.094 176.300 0.169 0.000 0.938 338 M CA -0.115 55.326 55.300 0.234 0.000 0.920 338 M CB 1.768 34.555 32.600 0.311 0.000 1.517 338 M HN 0.395 nan 8.290 nan 0.000 0.427 339 L N 3.021 124.242 121.223 -0.003 0.000 2.325 339 L HA 0.955 5.298 4.340 0.005 0.000 0.281 339 L C -0.394 176.287 176.870 -0.315 0.000 1.004 339 L CA -0.697 53.989 54.840 -0.255 0.000 0.823 339 L CB 1.665 43.278 42.059 -0.742 0.000 1.236 339 L HN 0.774 nan 8.230 nan 0.000 0.415 340 A N 2.072 124.973 122.820 0.135 0.000 2.435 340 A HA 0.591 4.915 4.320 0.005 0.000 0.304 340 A C -0.252 177.679 177.584 0.579 0.000 1.064 340 A CA -0.756 51.502 52.037 0.368 0.000 0.727 340 A CB 1.220 20.451 19.000 0.385 0.000 1.284 340 A HN 0.753 nan 8.150 nan 0.000 0.415 341 N N 1.205 120.194 118.700 0.482 0.000 2.575 341 N HA 0.151 4.894 4.740 0.005 0.000 0.275 341 N C -0.452 175.054 175.510 -0.006 0.000 1.202 341 N CA -0.060 52.963 53.050 -0.044 0.000 0.945 341 N CB 0.187 38.611 38.487 -0.105 0.000 1.247 341 N HN 0.589 nan 8.380 nan 0.000 0.510 342 K N 0.126 120.620 120.400 0.157 0.000 2.525 342 K HA 0.231 4.555 4.320 0.005 0.000 0.254 342 K C -1.481 175.299 176.600 0.301 0.000 0.934 342 K CA -0.709 55.690 56.287 0.188 0.000 0.802 342 K CB 1.271 33.878 32.500 0.178 0.000 1.295 342 K HN -0.069 nan 8.250 nan 0.000 0.433 343 N N 3.938 122.771 118.700 0.221 0.000 2.421 343 N HA 0.080 4.823 4.740 0.005 0.000 0.260 343 N C -1.472 174.156 175.510 0.198 0.000 1.173 343 N CA 0.098 53.259 53.050 0.184 0.000 0.960 343 N CB -0.156 38.411 38.487 0.133 0.000 1.273 343 N HN 0.446 nan 8.380 nan 0.000 0.497 344 Y N 1.540 121.887 120.300 0.079 0.000 2.549 344 Y HA 0.762 5.315 4.550 0.006 0.000 0.339 344 Y C -2.594 173.332 175.900 0.043 0.000 1.053 344 Y CA -3.129 55.002 58.100 0.052 0.000 1.105 344 Y CB 0.244 38.730 38.460 0.042 0.000 1.258 344 Y HN 0.285 nan 8.280 nan 0.000 0.478 345 P HA -0.004 nan 4.420 nan 0.000 0.264 345 P C 0.077 177.290 177.300 -0.146 0.000 1.183 345 P CA 0.393 63.473 63.100 -0.033 0.000 0.763 345 P CB 0.776 32.501 31.700 0.042 0.000 0.807 346 N N 5.408 124.020 118.700 -0.147 0.000 2.061 346 N HA -0.159 4.584 4.740 0.005 0.000 0.193 346 N C -0.942 174.491 175.510 -0.129 0.000 1.030 346 N CA 2.127 55.080 53.050 -0.162 0.000 0.856 346 N CB -1.521 36.904 38.487 -0.102 0.000 1.023 346 N HN 0.337 nan 8.380 nan 0.000 0.424 347 P HA -0.088 nan 4.420 nan 0.000 0.216 347 P C 0.905 178.202 177.300 -0.004 0.000 1.150 347 P CA 1.821 64.900 63.100 -0.035 0.000 0.843 347 P CB -0.254 31.437 31.700 -0.015 0.000 0.787 348 A N -0.609 122.233 122.820 0.037 0.000 1.933 348 A HA -0.205 4.118 4.320 0.005 0.000 0.218 348 A C 2.331 179.996 177.584 0.134 0.000 1.175 348 A CA 1.563 53.672 52.037 0.120 0.000 0.628 348 A CB -1.059 18.081 19.000 0.232 0.000 0.814 348 A HN 0.012 nan 8.150 nan 0.000 0.444 349 R N -0.666 119.859 120.500 0.042 0.000 2.070 349 R HA -0.107 4.237 4.340 0.005 0.000 0.233 349 R C 2.070 178.247 176.300 -0.205 0.000 1.137 349 R CA 1.823 57.882 56.100 -0.069 0.000 0.945 349 R CB -0.551 29.554 30.300 -0.325 0.000 0.845 349 R HN 0.355 nan 8.270 nan 0.000 0.430 350 V N 1.098 120.828 119.914 -0.307 0.000 2.343 350 V HA -0.261 3.862 4.120 0.005 0.000 0.247 350 V C 1.931 178.115 176.094 0.151 0.000 1.051 350 V CA 2.025 64.241 62.300 -0.139 0.000 1.036 350 V CB -0.563 31.224 31.823 -0.060 0.000 0.654 350 V HN 0.384 nan 8.190 nan 0.000 0.451 351 D N 0.371 120.855 120.400 0.139 0.000 2.092 351 D HA -0.168 4.475 4.640 0.005 0.000 0.193 351 D C 2.203 178.688 176.300 0.309 0.000 0.994 351 D CA 1.859 56.029 54.000 0.284 0.000 0.828 351 D CB -0.152 40.765 40.800 0.195 0.000 0.963 351 D HN 0.376 nan 8.370 nan 0.000 0.450 352 A N 0.732 123.664 122.820 0.188 0.000 1.877 352 A HA -0.034 4.289 4.320 0.005 0.000 0.216 352 A C 2.397 180.093 177.584 0.187 0.000 1.186 352 A CA 2.630 54.747 52.037 0.133 0.000 0.620 352 A CB -0.970 18.087 19.000 0.096 0.000 0.822 352 A HN 0.305 nan 8.150 nan 0.000 0.443 353 A N -1.206 121.800 122.820 0.309 0.000 1.877 353 A HA -0.163 4.160 4.320 0.005 0.000 0.216 353 A C 2.007 179.923 177.584 0.554 0.000 1.186 353 A CA 1.756 54.072 52.037 0.465 0.000 0.620 353 A CB -1.011 18.440 19.000 0.751 0.000 0.822 353 A HN 0.978 nan 8.150 nan 0.000 0.443 354 W N 0.638 122.174 121.300 0.394 0.000 2.355 354 W HA -0.220 4.443 4.660 0.005 0.000 0.309 354 W C 2.049 178.699 176.519 0.219 0.000 1.206 354 W CA 2.134 59.650 57.345 0.284 0.000 1.284 354 W CB -0.611 28.864 29.460 0.026 0.000 1.145 354 W HN 0.353 nan 8.180 nan 0.000 0.502 355 Q N 0.703 120.292 119.800 -0.352 0.000 2.112 355 Q HA -0.213 4.130 4.340 0.005 0.000 0.206 355 Q C 2.139 177.943 176.000 -0.328 0.000 0.987 355 Q CA 2.888 58.299 55.803 -0.653 0.000 0.858 355 Q CB -0.747 27.790 28.738 -0.335 0.000 0.905 355 Q HN 0.574 nan 8.270 nan 0.000 0.420 356 I N -0.798 119.712 120.570 -0.100 0.000 2.193 356 I HA -0.251 3.922 4.170 0.005 0.000 0.240 356 I C 1.996 178.123 176.117 0.017 0.000 1.084 356 I CA 0.826 62.105 61.300 -0.037 0.000 1.365 356 I CB -0.243 37.765 38.000 0.014 0.000 1.064 356 I HN 0.178 nan 8.210 nan 0.000 0.410 357 L N 0.369 121.665 121.223 0.120 0.000 2.056 357 L HA -0.207 4.137 4.340 0.005 0.000 0.207 357 L C 2.339 179.318 176.870 0.181 0.000 1.078 357 L CA 1.452 56.392 54.840 0.167 0.000 0.749 357 L CB -0.857 41.353 42.059 0.252 0.000 0.901 357 L HN 0.351 nan 8.230 nan 0.000 0.433 358 N N 0.702 119.504 118.700 0.171 0.000 2.104 358 N HA -0.190 4.553 4.740 0.005 0.000 0.190 358 N C 1.770 177.332 175.510 0.087 0.000 1.024 358 N CA 1.678 54.843 53.050 0.192 0.000 0.853 358 N CB -0.040 38.430 38.487 -0.029 0.000 1.008 358 N HN 0.276 nan 8.380 nan 0.000 0.424 359 A N -0.069 122.735 122.820 -0.027 0.000 1.969 359 A HA 0.010 4.333 4.320 0.005 0.000 0.218 359 A C 2.133 179.735 177.584 0.031 0.000 1.169 359 A CA 0.936 52.958 52.037 -0.024 0.000 0.635 359 A CB -0.469 18.482 19.000 -0.081 0.000 0.810 359 A HN 0.384 nan 8.150 nan 0.000 0.445 360 L N -0.546 120.719 121.223 0.069 0.000 2.477 360 L HA 0.044 4.387 4.340 0.005 0.000 0.220 360 L C 1.400 178.405 176.870 0.225 0.000 1.106 360 L CA -0.021 54.899 54.840 0.133 0.000 0.851 360 L CB -0.330 41.812 42.059 0.140 0.000 0.994 360 L HN 0.609 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.913 119.800 0.188 0.000 2.315 361 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 361 Q CA 0.000 55.917 55.803 0.189 0.000 1.022 361 Q CB 0.000 28.891 28.738 0.254 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481