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 1ll5_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 XXXXXXXIAL 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 0.000 177.478 177.584 -0.177 0.000 1.274 4 A CA 0.000 51.953 52.037 -0.139 0.000 0.836 4 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 5 P HA 0.029 nan 4.420 nan 0.000 0.264 5 P C 1.112 178.324 177.300 -0.147 0.000 1.179 5 P CA 0.182 63.160 63.100 -0.204 0.000 0.763 5 P CB 0.613 32.137 31.700 -0.293 0.000 0.806 6 Q N 1.889 121.641 119.800 -0.079 0.000 2.135 6 Q HA -0.290 4.039 4.340 -0.018 0.000 0.204 6 Q C 1.949 177.916 176.000 -0.055 0.000 0.981 6 Q CA 1.538 57.318 55.803 -0.039 0.000 0.856 6 Q CB -0.069 28.655 28.738 -0.022 0.000 0.902 6 Q HN 0.517 nan 8.270 nan 0.000 0.425 7 Q N 0.068 119.807 119.800 -0.102 0.000 2.096 7 Q HA -0.193 4.136 4.340 -0.018 0.000 0.204 7 Q C 2.003 177.911 176.000 -0.153 0.000 0.982 7 Q CA 1.632 57.363 55.803 -0.120 0.000 0.850 7 Q CB -0.093 28.553 28.738 -0.154 0.000 0.901 7 Q HN 0.533 nan 8.270 nan 0.000 0.422 8 I N 0.607 121.040 120.570 -0.229 0.000 2.252 8 I HA -0.252 3.907 4.170 -0.018 0.000 0.245 8 I C 2.238 178.290 176.117 -0.108 0.000 1.102 8 I CA 1.212 62.376 61.300 -0.228 0.000 1.385 8 I CB -0.460 37.337 38.000 -0.338 0.000 1.064 8 I HN 0.334 nan 8.210 nan 0.000 0.414 9 N N 1.218 119.936 118.700 0.030 0.000 2.043 9 N HA -0.238 4.491 4.740 -0.018 0.000 0.193 9 N C 1.488 177.082 175.510 0.141 0.000 1.037 9 N CA 1.981 55.160 53.050 0.215 0.000 0.851 9 N CB 0.003 38.643 38.487 0.254 0.000 1.027 9 N HN 0.193 nan 8.380 nan 0.000 0.422 10 D N 0.145 120.583 120.400 0.064 0.000 2.087 10 D HA -0.163 4.466 4.640 -0.018 0.000 0.192 10 D C 1.942 178.250 176.300 0.014 0.000 0.993 10 D CA 0.893 54.925 54.000 0.053 0.000 0.828 10 D CB -0.599 40.211 40.800 0.017 0.000 0.968 10 D HN 0.340 nan 8.370 nan 0.000 0.448 11 I N 0.789 121.330 120.570 -0.047 0.000 2.208 11 I HA -0.229 3.930 4.170 -0.018 0.000 0.245 11 I C 2.198 178.257 176.117 -0.097 0.000 1.097 11 I CA 0.993 62.255 61.300 -0.062 0.000 1.363 11 I CB -0.216 37.733 38.000 -0.083 0.000 1.051 11 I HN -0.178 nan 8.210 nan 0.000 0.413 12 V N 0.766 120.553 119.914 -0.210 0.000 2.237 12 V HA -0.327 3.782 4.120 -0.018 0.000 0.245 12 V C 2.595 178.557 176.094 -0.219 0.000 1.046 12 V CA 2.284 64.372 62.300 -0.354 0.000 1.007 12 V CB -1.083 30.179 31.823 -0.936 0.000 0.638 12 V HN 0.479 nan 8.190 nan 0.000 0.445 13 H N 0.273 119.333 119.070 -0.016 0.000 2.387 13 H HA -0.092 4.453 4.556 -0.019 0.000 0.299 13 H C 2.555 177.923 175.328 0.066 0.000 1.090 13 H CA 1.725 57.859 56.048 0.143 0.000 1.332 13 H CB -0.087 29.780 29.762 0.175 0.000 1.386 13 H HN 0.363 nan 8.280 nan 0.000 0.516 14 R N -0.328 120.249 120.500 0.128 0.000 2.189 14 R HA -0.061 4.268 4.340 -0.018 0.000 0.223 14 R C 2.143 178.456 176.300 0.022 0.000 1.092 14 R CA 1.488 57.629 56.100 0.068 0.000 0.989 14 R CB 0.085 30.413 30.300 0.047 0.000 0.876 14 R HN 0.218 nan 8.270 nan 0.000 0.457 15 T N 0.495 115.043 114.554 -0.010 0.000 2.953 15 T HA 0.085 4.424 4.350 -0.018 0.000 0.247 15 T C 1.702 176.347 174.700 -0.090 0.000 1.029 15 T CA 0.481 62.562 62.100 -0.031 0.000 1.144 15 T CB 0.150 69.004 68.868 -0.024 0.000 0.870 15 T HN -0.004 nan 8.240 nan 0.000 0.446 16 I N 1.951 122.419 120.570 -0.170 0.000 2.353 16 I HA -0.070 4.089 4.170 -0.018 0.000 0.248 16 I C 2.558 178.427 176.117 -0.414 0.000 1.119 16 I CA 1.239 62.312 61.300 -0.379 0.000 1.417 16 I CB -1.861 35.695 38.000 -0.740 0.000 1.078 16 I HN 0.233 nan 8.210 nan 0.000 0.421 17 T N 2.295 116.721 114.554 -0.214 0.000 2.684 17 T HA -0.094 4.245 4.350 -0.018 0.000 0.267 17 T C -0.248 174.383 174.700 -0.116 0.000 1.036 17 T CA 1.845 63.870 62.100 -0.124 0.000 1.148 17 T CB -1.155 67.759 68.868 0.077 0.000 0.863 17 T HN 0.238 nan 8.240 nan 0.000 0.436 18 P HA 0.022 nan 4.420 nan 0.000 0.219 18 P C 1.564 178.807 177.300 -0.096 0.000 1.150 18 P CA 0.418 63.481 63.100 -0.061 0.000 0.814 18 P CB -0.109 31.572 31.700 -0.032 0.000 0.787 19 L N -0.377 120.761 121.223 -0.141 0.000 1.994 19 L HA -0.134 4.195 4.340 -0.018 0.000 0.208 19 L C 2.157 178.884 176.870 -0.238 0.000 1.071 19 L CA 1.835 56.570 54.840 -0.175 0.000 0.745 19 L CB -1.300 40.635 42.059 -0.207 0.000 0.892 19 L HN -0.135 nan 8.230 nan 0.000 0.431 20 I N -0.557 119.842 120.570 -0.285 0.000 2.208 20 I HA -0.315 3.844 4.170 -0.018 0.000 0.245 20 I C 2.429 178.453 176.117 -0.155 0.000 1.097 20 I CA 1.547 62.690 61.300 -0.262 0.000 1.363 20 I CB -0.285 37.534 38.000 -0.302 0.000 1.051 20 I HN 0.399 nan 8.210 nan 0.000 0.413 21 E N 0.389 120.520 120.200 -0.115 0.000 2.028 21 E HA -0.245 4.094 4.350 -0.018 0.000 0.191 21 E C 2.259 178.824 176.600 -0.058 0.000 0.988 21 E CA 1.193 57.554 56.400 -0.064 0.000 0.799 21 E CB -0.022 29.654 29.700 -0.040 0.000 0.755 21 E HN 0.516 nan 8.360 nan 0.000 0.447 22 Q N 0.088 119.850 119.800 -0.063 0.000 2.084 22 Q HA -0.157 4.172 4.340 -0.018 0.000 0.202 22 Q C 1.942 177.915 176.000 -0.044 0.000 0.978 22 Q CA 0.947 56.724 55.803 -0.043 0.000 0.844 22 Q CB 0.036 28.754 28.738 -0.034 0.000 0.898 22 Q HN 0.178 nan 8.270 nan 0.000 0.426 23 Q N 0.482 120.230 119.800 -0.087 0.000 2.425 23 Q HA 0.055 4.384 4.340 -0.018 0.000 0.204 23 Q C -0.226 175.735 176.000 -0.065 0.000 0.933 23 Q CA 0.282 56.038 55.803 -0.078 0.000 0.939 23 Q CB 0.419 29.035 28.738 -0.202 0.000 1.044 23 Q HN 0.333 nan 8.270 nan 0.000 0.513 24 K N 0.699 121.057 120.400 -0.070 0.000 3.150 24 K HA -0.173 4.136 4.320 -0.018 0.000 0.267 24 K C -0.536 176.036 176.600 -0.048 0.000 1.028 24 K CA 0.233 56.491 56.287 -0.049 0.000 0.753 24 K CB -2.060 30.424 32.500 -0.027 0.000 1.288 24 K HN 0.252 nan 8.250 nan 0.000 0.473 25 I N 0.884 121.405 120.570 -0.082 0.000 2.396 25 I HA 0.032 4.191 4.170 -0.018 0.000 0.289 25 I C -0.946 175.178 176.117 0.013 0.000 1.056 25 I CA -2.166 59.103 61.300 -0.051 0.000 1.365 25 I CB 0.879 38.785 38.000 -0.156 0.000 1.407 25 I HN -0.002 nan 8.210 nan 0.000 0.509 26 P HA -0.008 nan 4.420 nan 0.000 0.216 26 P C 0.364 177.784 177.300 0.200 0.000 1.153 26 P CA 0.489 63.625 63.100 0.059 0.000 0.844 26 P CB 0.304 31.955 31.700 -0.081 0.000 0.787 27 G N -1.378 107.576 108.800 0.256 0.000 2.696 27 G HA2 0.689 4.638 3.960 -0.018 0.000 0.295 27 G HA3 0.689 4.638 3.960 -0.018 0.000 0.295 27 G C -1.912 173.251 174.900 0.438 0.000 1.398 27 G CA -0.374 44.937 45.100 0.352 0.000 0.920 27 G HN 0.044 nan 8.290 nan 0.000 0.492 28 M N 0.980 120.878 119.600 0.497 0.000 2.471 28 M HA 0.712 5.181 4.480 -0.018 0.000 0.284 28 M C -1.556 175.095 176.300 0.585 0.000 1.203 28 M CA -0.564 55.011 55.300 0.458 0.000 0.915 28 M CB 2.272 35.006 32.600 0.224 0.000 1.734 28 M HN 1.078 nan 8.290 nan 0.000 0.485 29 A N 3.143 126.165 122.820 0.337 0.000 2.393 29 A HA 0.890 5.199 4.320 -0.018 0.000 0.306 29 A C -1.764 176.022 177.584 0.337 0.000 1.050 29 A CA -0.610 51.639 52.037 0.353 0.000 0.724 29 A CB 1.808 20.934 19.000 0.210 0.000 1.248 29 A HN 0.634 nan 8.150 nan 0.000 0.424 30 V N 0.490 120.702 119.914 0.497 0.000 2.876 30 V HA 0.863 4.972 4.120 -0.018 0.000 0.312 30 V C 0.043 176.426 176.094 0.482 0.000 1.085 30 V CA -0.196 62.369 62.300 0.443 0.000 0.945 30 V CB 1.997 34.108 31.823 0.481 0.000 1.017 30 V HN 1.524 nan 8.190 nan 0.000 0.428 31 A N 2.987 126.027 122.820 0.368 0.000 2.393 31 A HA 0.905 5.214 4.320 -0.018 0.000 0.306 31 A C -1.363 176.358 177.584 0.228 0.000 1.050 31 A CA -0.559 51.659 52.037 0.302 0.000 0.724 31 A CB 1.958 21.118 19.000 0.267 0.000 1.248 31 A HN 0.678 nan 8.150 nan 0.000 0.424 32 V N 3.491 123.542 119.914 0.228 0.000 2.487 32 V HA 0.408 4.517 4.120 -0.018 0.000 0.298 32 V C -0.436 175.758 176.094 0.166 0.000 1.028 32 V CA -0.284 62.138 62.300 0.204 0.000 0.860 32 V CB 1.639 33.610 31.823 0.248 0.000 0.991 32 V HN 0.774 nan 8.190 nan 0.000 0.427 33 I N 5.218 125.848 120.570 0.100 0.000 2.312 33 I HA 0.377 4.536 4.170 -0.018 0.000 0.290 33 I C -1.221 174.988 176.117 0.152 0.000 1.008 33 I CA -0.528 60.800 61.300 0.046 0.000 1.226 33 I CB 1.062 39.031 38.000 -0.052 0.000 1.371 33 I HN 0.631 nan 8.210 nan 0.000 0.468 34 Y N 6.003 126.353 120.300 0.084 0.000 2.350 34 Y HA 0.236 4.775 4.550 -0.018 0.000 0.338 34 Y C 0.367 176.303 175.900 0.060 0.000 0.961 34 Y CA -0.750 57.405 58.100 0.092 0.000 1.100 34 Y CB 1.134 39.700 38.460 0.176 0.000 1.179 34 Y HN 0.615 nan 8.280 nan 0.000 0.454 35 Q N 4.580 124.094 119.800 -0.476 0.000 2.457 35 Q HA -0.270 4.059 4.340 -0.018 0.000 0.283 35 Q C 1.069 176.960 176.000 -0.182 0.000 1.234 35 Q CA 1.218 56.783 55.803 -0.396 0.000 0.877 35 Q CB -1.555 26.885 28.738 -0.496 0.000 1.250 35 Q HN 1.388 nan 8.270 nan 0.000 0.481 36 G N -2.800 105.914 108.800 -0.144 0.000 2.179 36 G HA2 -0.351 3.598 3.960 -0.018 0.000 0.260 36 G HA3 -0.351 3.598 3.960 -0.018 0.000 0.260 36 G C 0.095 174.927 174.900 -0.113 0.000 0.977 36 G CA 0.812 45.838 45.100 -0.124 0.000 0.641 36 G HN 0.798 nan 8.290 nan 0.000 0.533 37 K N 1.036 121.378 120.400 -0.097 0.000 2.259 37 K HA 0.902 5.211 4.320 -0.018 0.000 0.252 37 K C -2.773 173.594 176.600 -0.389 0.000 0.936 37 K CA -1.395 54.764 56.287 -0.214 0.000 0.810 37 K CB 2.271 34.649 32.500 -0.203 0.000 1.143 37 K HN 0.251 nan 8.250 nan 0.000 0.427 38 P HA 0.483 nan 4.420 nan 0.000 0.286 38 P C -1.397 175.206 177.300 -1.162 0.000 1.261 38 P CA -0.393 62.302 63.100 -0.675 0.000 0.821 38 P CB 0.541 31.913 31.700 -0.545 0.000 1.013 39 Y N 1.056 121.048 120.300 -0.514 0.000 2.406 39 Y HA 0.437 4.976 4.550 -0.019 0.000 0.340 39 Y C -0.109 175.442 175.900 -0.582 0.000 0.975 39 Y CA -0.623 57.189 58.100 -0.480 0.000 1.056 39 Y CB 1.842 40.239 38.460 -0.105 0.000 1.210 39 Y HN 0.281 nan 8.280 nan 0.000 0.448 40 Y N 2.440 122.574 120.300 -0.278 0.000 2.446 40 Y HA 0.710 5.250 4.550 -0.018 0.000 0.338 40 Y C -0.957 174.482 175.900 -0.768 0.000 1.055 40 Y CA -1.703 56.234 58.100 -0.272 0.000 1.101 40 Y CB 1.325 39.693 38.460 -0.153 0.000 1.221 40 Y HN 0.374 nan 8.280 nan 0.000 0.460 41 F N -0.115 119.893 119.950 0.098 0.000 2.591 41 F HA 0.666 5.182 4.527 -0.019 0.000 0.309 41 F C -0.444 175.159 175.800 -0.328 0.000 1.098 41 F CA -0.975 56.867 58.000 -0.262 0.000 0.937 41 F CB 2.478 41.246 39.000 -0.387 0.000 1.250 41 F HN 0.416 nan 8.300 nan 0.000 0.447 42 T N -1.548 112.731 114.554 -0.457 0.000 2.916 42 T HA 0.649 4.988 4.350 -0.018 0.000 0.305 42 T C -1.652 172.851 174.700 -0.329 0.000 1.119 42 T CA -0.801 61.213 62.100 -0.144 0.000 1.008 42 T CB 1.775 70.651 68.868 0.014 0.000 1.129 42 T HN 0.609 nan 8.240 nan 0.000 0.480 43 W N 0.408 121.805 121.300 0.160 0.000 3.033 43 W HA 0.523 5.172 4.660 -0.019 0.000 0.336 43 W C 0.894 177.461 176.519 0.080 0.000 1.173 43 W CA -0.228 57.189 57.345 0.120 0.000 1.185 43 W CB 1.732 31.270 29.460 0.130 0.000 1.425 43 W HN 1.389 nan 8.180 nan 0.000 0.536 44 G N 1.263 110.213 108.800 0.250 0.000 2.564 44 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.273 44 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.273 44 G C -1.571 173.221 174.900 -0.180 0.000 1.242 44 G CA 0.048 45.217 45.100 0.116 0.000 0.951 44 G HN 0.476 nan 8.290 nan 0.000 0.564 45 Y N 0.235 120.631 120.300 0.160 0.000 2.377 45 Y HA 0.622 5.162 4.550 -0.017 0.000 0.339 45 Y C 1.333 177.345 175.900 0.185 0.000 1.011 45 Y CA 0.105 58.291 58.100 0.143 0.000 1.093 45 Y CB 1.899 40.407 38.460 0.079 0.000 1.201 45 Y HN 0.801 nan 8.280 nan 0.000 0.455 46 A N 0.985 123.960 122.820 0.259 0.000 1.975 46 A HA 0.022 4.331 4.320 -0.018 0.000 0.215 46 A C 0.120 177.916 177.584 0.352 0.000 1.170 46 A CA 1.225 53.386 52.037 0.206 0.000 0.656 46 A CB 0.101 19.155 19.000 0.090 0.000 0.821 46 A HN 0.638 nan 8.150 nan 0.000 0.449 47 D N -1.095 119.556 120.400 0.418 0.000 2.478 47 D HA 0.368 4.997 4.640 -0.018 0.000 0.240 47 D C 0.559 177.074 176.300 0.359 0.000 1.364 47 D CA -0.444 53.849 54.000 0.488 0.000 0.987 47 D CB 0.689 41.754 40.800 0.442 0.000 1.328 47 D HN 0.117 nan 8.370 nan 0.000 0.584 48 I N 2.101 122.816 120.570 0.242 0.000 2.202 48 I HA -0.195 3.964 4.170 -0.018 0.000 0.242 48 I C 2.423 178.490 176.117 -0.084 0.000 1.091 48 I CA 1.151 62.398 61.300 -0.088 0.000 1.368 48 I CB -0.083 37.714 38.000 -0.338 0.000 1.058 48 I HN 0.437 nan 8.210 nan 0.000 0.410 49 A N 0.873 123.688 122.820 -0.007 0.000 1.902 49 A HA -0.192 4.117 4.320 -0.018 0.000 0.217 49 A C 2.125 179.715 177.584 0.010 0.000 1.181 49 A CA 1.566 53.585 52.037 -0.030 0.000 0.623 49 A CB -0.372 18.597 19.000 -0.053 0.000 0.818 49 A HN 0.360 nan 8.150 nan 0.000 0.443 50 K N -0.678 119.770 120.400 0.080 0.000 2.437 50 K HA 0.132 4.441 4.320 -0.018 0.000 0.198 50 K C -0.373 176.309 176.600 0.137 0.000 1.024 50 K CA 0.092 56.441 56.287 0.104 0.000 1.148 50 K CB 0.150 32.735 32.500 0.141 0.000 0.860 50 K HN 0.443 nan 8.250 nan 0.000 0.515 51 K N 1.150 121.637 120.400 0.146 0.000 3.016 51 K HA -0.185 4.124 4.320 -0.018 0.000 0.262 51 K C -0.617 176.231 176.600 0.413 0.000 1.043 51 K CA 0.645 57.099 56.287 0.280 0.000 0.761 51 K CB -1.029 31.583 32.500 0.188 0.000 1.230 51 K HN 0.210 nan 8.250 nan 0.000 0.485 52 Q N 0.586 120.592 119.800 0.343 0.000 2.288 52 Q HA 0.199 4.528 4.340 -0.018 0.000 0.258 52 Q C -2.050 174.037 176.000 0.145 0.000 0.957 52 Q CA -1.688 54.244 55.803 0.215 0.000 0.919 52 Q CB 0.769 29.616 28.738 0.181 0.000 1.185 52 Q HN 0.161 nan 8.270 nan 0.000 0.408 53 P HA 0.159 nan 4.420 nan 0.000 0.279 53 P C -0.316 176.957 177.300 -0.044 0.000 1.252 53 P CA -0.501 62.477 63.100 -0.204 0.000 0.811 53 P CB 1.031 32.610 31.700 -0.201 0.000 1.035 54 V N 2.054 121.963 119.914 -0.009 0.000 2.572 54 V HA 0.235 4.344 4.120 -0.018 0.000 0.291 54 V C 1.207 177.352 176.094 0.085 0.000 1.039 54 V CA 0.662 63.033 62.300 0.119 0.000 1.055 54 V CB 0.312 32.303 31.823 0.280 0.000 0.969 54 V HN 0.859 nan 8.190 nan 0.000 0.482 55 T N 1.508 116.116 114.554 0.089 0.000 2.773 55 T HA 0.366 4.705 4.350 -0.018 0.000 0.278 55 T C 0.442 175.171 174.700 0.047 0.000 1.011 55 T CA -0.740 61.380 62.100 0.033 0.000 1.014 55 T CB 1.611 70.474 68.868 -0.007 0.000 1.293 55 T HN 0.420 nan 8.240 nan 0.000 0.554 56 Q N -0.383 119.385 119.800 -0.052 0.000 2.488 56 Q HA 0.012 4.341 4.340 -0.018 0.000 0.211 56 Q C 1.195 177.122 176.000 -0.121 0.000 0.967 56 Q CA 0.871 56.589 55.803 -0.142 0.000 0.926 56 Q CB -0.084 28.442 28.738 -0.353 0.000 0.992 56 Q HN 0.527 nan 8.270 nan 0.000 0.506 57 Q N -0.866 118.892 119.800 -0.071 0.000 2.247 57 Q HA 0.105 4.434 4.340 -0.018 0.000 0.211 57 Q C -0.179 175.832 176.000 0.017 0.000 0.861 57 Q CA 0.241 55.997 55.803 -0.079 0.000 0.949 57 Q CB 1.014 29.688 28.738 -0.107 0.000 1.115 57 Q HN 0.041 nan 8.270 nan 0.000 0.507 58 T N 1.246 115.846 114.554 0.076 0.000 2.888 58 T HA 0.245 4.584 4.350 -0.018 0.000 0.301 58 T C -0.041 174.724 174.700 0.109 0.000 1.001 58 T CA -0.014 62.122 62.100 0.059 0.000 1.147 58 T CB 0.276 69.156 68.868 0.019 0.000 0.931 58 T HN 0.131 nan 8.240 nan 0.000 0.541 59 L N 4.011 125.265 121.223 0.051 0.000 2.292 59 L HA 0.515 4.844 4.340 -0.018 0.000 0.284 59 L C -0.493 176.409 176.870 0.053 0.000 1.065 59 L CA -0.545 54.356 54.840 0.101 0.000 0.806 59 L CB 0.457 42.518 42.059 0.003 0.000 1.175 59 L HN 0.526 nan 8.230 nan 0.000 0.431 60 F N 0.528 120.542 119.950 0.106 0.000 2.538 60 F HA 0.367 4.884 4.527 -0.017 0.000 0.325 60 F C 0.450 176.068 175.800 -0.303 0.000 1.066 60 F CA -0.876 57.152 58.000 0.047 0.000 0.946 60 F CB 1.394 40.548 39.000 0.257 0.000 1.199 60 F HN 0.387 nan 8.300 nan 0.000 0.473 61 E N 2.430 122.166 120.200 -0.773 0.000 2.257 61 E HA 0.160 4.499 4.350 -0.018 0.000 0.278 61 E C 0.535 177.080 176.600 -0.092 0.000 1.049 61 E CA -0.035 56.079 56.400 -0.477 0.000 0.876 61 E CB 0.791 30.067 29.700 -0.706 0.000 1.035 61 E HN 0.618 nan 8.360 nan 0.000 0.419 62 L N 2.981 124.225 121.223 0.035 0.000 2.418 62 L HA 0.048 4.377 4.340 -0.018 0.000 0.218 62 L C 1.414 178.392 176.870 0.180 0.000 1.125 62 L CA 0.524 55.449 54.840 0.142 0.000 0.835 62 L CB -0.810 41.342 42.059 0.155 0.000 0.953 62 L HN 0.905 nan 8.230 nan 0.000 0.454 63 G N 0.571 109.477 108.800 0.177 0.000 2.596 63 G HA2 -0.392 3.557 3.960 -0.018 0.000 0.295 63 G HA3 -0.392 3.557 3.960 -0.018 0.000 0.295 63 G C 0.846 175.899 174.900 0.256 0.000 1.240 63 G CA 0.403 45.641 45.100 0.231 0.000 0.985 63 G HN 0.265 nan 8.290 nan 0.000 0.555 64 S N -0.170 115.677 115.700 0.245 0.000 2.469 64 S HA -0.007 4.452 4.470 -0.018 0.000 0.238 64 S C 2.291 177.025 174.600 0.224 0.000 0.998 64 S CA 1.477 59.838 58.200 0.268 0.000 0.957 64 S CB -0.067 63.316 63.200 0.306 0.000 0.764 64 S HN 0.877 nan 8.310 nan 0.000 0.514 65 V N 2.122 122.151 119.914 0.193 0.000 2.867 65 V HA -0.144 3.965 4.120 -0.018 0.000 0.260 65 V C 2.186 178.391 176.094 0.184 0.000 1.099 65 V CA 1.492 63.881 62.300 0.148 0.000 1.122 65 V CB -1.002 30.929 31.823 0.179 0.000 0.708 65 V HN 0.479 nan 8.190 nan 0.000 0.490 66 S N -0.121 115.723 115.700 0.241 0.000 2.419 66 S HA -0.229 4.230 4.470 -0.018 0.000 0.235 66 S C 1.893 176.657 174.600 0.273 0.000 1.019 66 S CA 1.248 59.633 58.200 0.307 0.000 0.982 66 S CB -0.282 63.037 63.200 0.199 0.000 0.789 66 S HN 0.652 nan 8.310 nan 0.000 0.490 67 K N 1.016 121.526 120.400 0.184 0.000 2.280 67 K HA -0.105 4.204 4.320 -0.018 0.000 0.202 67 K C 2.440 179.070 176.600 0.050 0.000 1.047 67 K CA 1.578 57.955 56.287 0.150 0.000 0.942 67 K CB -0.528 32.082 32.500 0.184 0.000 0.739 67 K HN 0.636 nan 8.250 nan 0.000 0.457 68 T N -1.038 113.443 114.554 -0.122 0.000 2.821 68 T HA -0.118 4.221 4.350 -0.018 0.000 0.267 68 T C 1.741 176.446 174.700 0.008 0.000 1.046 68 T CA 0.881 62.741 62.100 -0.400 0.000 1.139 68 T CB -0.387 67.885 68.868 -0.994 0.000 0.871 68 T HN 0.025 nan 8.240 nan 0.000 0.454 69 F N 2.147 122.173 119.950 0.128 0.000 2.146 69 F HA 0.054 4.570 4.527 -0.018 0.000 0.298 69 F C 2.995 178.860 175.800 0.108 0.000 1.096 69 F CA 1.255 59.279 58.000 0.040 0.000 1.275 69 F CB -1.155 37.747 39.000 -0.163 0.000 1.008 69 F HN 0.135 nan 8.300 nan 0.000 0.480 70 T N -0.593 114.163 114.554 0.337 0.000 2.788 70 T HA -0.128 4.211 4.350 -0.018 0.000 0.268 70 T C 2.368 177.262 174.700 0.323 0.000 1.044 70 T CA 1.401 63.719 62.100 0.363 0.000 1.139 70 T CB -0.977 68.107 68.868 0.360 0.000 0.867 70 T HN 0.441 nan 8.240 nan 0.000 0.454 71 G N 0.844 109.795 108.800 0.251 0.000 2.402 71 G HA2 -0.140 3.809 3.960 -0.018 0.000 0.216 71 G HA3 -0.140 3.809 3.960 -0.018 0.000 0.216 71 G C 1.672 176.724 174.900 0.253 0.000 1.162 71 G CA 0.705 45.936 45.100 0.219 0.000 0.777 71 G HN 0.440 nan 8.290 nan 0.000 0.539 72 V N 0.580 120.662 119.914 0.279 0.000 2.453 72 V HA -0.058 4.051 4.120 -0.018 0.000 0.247 72 V C 2.611 178.830 176.094 0.208 0.000 1.048 72 V CA 1.396 63.871 62.300 0.293 0.000 1.049 72 V CB -0.215 31.893 31.823 0.475 0.000 0.672 72 V HN 0.347 nan 8.190 nan 0.000 0.457 73 L N 1.298 122.619 121.223 0.162 0.000 2.141 73 L HA 0.043 4.372 4.340 -0.018 0.000 0.209 73 L C 2.239 179.129 176.870 0.034 0.000 1.094 73 L CA 2.276 57.131 54.840 0.024 0.000 0.763 73 L CB -1.057 40.923 42.059 -0.132 0.000 0.908 73 L HN 0.246 nan 8.230 nan 0.000 0.437 74 G N -1.069 107.822 108.800 0.152 0.000 2.394 74 G HA2 -0.149 3.800 3.960 -0.018 0.000 0.215 74 G HA3 -0.149 3.800 3.960 -0.018 0.000 0.215 74 G C 1.516 176.528 174.900 0.186 0.000 1.165 74 G CA 0.452 45.662 45.100 0.183 0.000 0.784 74 G HN 0.558 nan 8.290 nan 0.000 0.535 75 G N 0.686 109.605 108.800 0.197 0.000 2.442 75 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.219 75 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.219 75 G C 1.443 176.401 174.900 0.098 0.000 1.141 75 G CA 1.387 46.579 45.100 0.152 0.000 0.763 75 G HN 0.508 nan 8.290 nan 0.000 0.554 76 D N 0.381 120.826 120.400 0.076 0.000 2.178 76 D HA 0.082 4.712 4.640 -0.018 0.000 0.202 76 D C 2.610 178.914 176.300 0.008 0.000 0.974 76 D CA 1.299 55.322 54.000 0.037 0.000 0.841 76 D CB -0.219 40.593 40.800 0.020 0.000 0.953 76 D HN 0.247 nan 8.370 nan 0.000 0.478 77 A N -0.050 122.763 122.820 -0.011 0.000 1.929 77 A HA -0.030 4.279 4.320 -0.018 0.000 0.216 77 A C 2.280 179.857 177.584 -0.013 0.000 1.176 77 A CA 0.750 52.761 52.037 -0.043 0.000 0.628 77 A CB -0.613 18.323 19.000 -0.107 0.000 0.816 77 A HN 0.353 nan 8.150 nan 0.000 0.444 78 I N -0.191 120.392 120.570 0.022 0.000 2.142 78 I HA -0.277 3.882 4.170 -0.018 0.000 0.240 78 I C 3.014 179.154 176.117 0.039 0.000 1.078 78 I CA 1.103 62.429 61.300 0.045 0.000 1.343 78 I CB -0.425 37.625 38.000 0.082 0.000 1.046 78 I HN 0.344 nan 8.210 nan 0.000 0.405 79 A N 0.810 123.654 122.820 0.040 0.000 1.948 79 A HA -0.245 4.064 4.320 -0.018 0.000 0.220 79 A C 2.321 179.916 177.584 0.020 0.000 1.177 79 A CA 1.773 53.829 52.037 0.032 0.000 0.636 79 A CB -0.678 18.341 19.000 0.032 0.000 0.815 79 A HN 0.362 nan 8.150 nan 0.000 0.449 80 R N -1.695 118.812 120.500 0.011 0.000 2.280 80 R HA 0.142 4.471 4.340 -0.018 0.000 0.207 80 R C 1.389 177.695 176.300 0.010 0.000 1.043 80 R CA 0.605 56.707 56.100 0.003 0.000 1.006 80 R CB -0.208 30.086 30.300 -0.010 0.000 0.885 80 R HN 0.769 nan 8.270 nan 0.000 0.467 81 G N 0.736 109.547 108.800 0.018 0.000 2.143 81 G HA2 -0.310 3.639 3.960 -0.018 0.000 0.249 81 G HA3 -0.310 3.639 3.960 -0.018 0.000 0.249 81 G C 0.532 175.453 174.900 0.035 0.000 0.981 81 G CA 0.473 45.590 45.100 0.028 0.000 0.665 81 G HN 0.447 nan 8.290 nan 0.000 0.528 82 E N -0.473 119.739 120.200 0.020 0.000 2.216 82 E HA 0.229 4.568 4.350 -0.018 0.000 0.192 82 E C 1.489 178.122 176.600 0.056 0.000 0.988 82 E CA 1.203 57.618 56.400 0.025 0.000 0.834 82 E CB 0.141 29.829 29.700 -0.020 0.000 0.772 82 E HN 0.924 nan 8.360 nan 0.000 0.479 83 I N -3.300 117.285 120.570 0.025 0.000 3.181 83 I HA 0.467 4.626 4.170 -0.018 0.000 0.311 83 I C -1.595 174.563 176.117 0.068 0.000 1.287 83 I CA -1.231 60.090 61.300 0.035 0.000 0.958 83 I CB 2.289 40.140 38.000 -0.249 0.000 1.294 83 I HN -0.367 nan 8.210 nan 0.000 0.467 84 K N 2.335 122.805 120.400 0.115 0.000 2.427 84 K HA 0.506 4.815 4.320 -0.018 0.000 0.252 84 K C 0.090 176.760 176.600 0.117 0.000 0.931 84 K CA -0.779 55.572 56.287 0.108 0.000 0.793 84 K CB 2.935 35.503 32.500 0.113 0.000 1.211 84 K HN 0.620 nan 8.250 nan 0.000 0.426 85 L N 1.055 122.336 121.223 0.096 0.000 2.265 85 L HA -0.172 4.157 4.340 -0.018 0.000 0.215 85 L C 1.974 178.881 176.870 0.063 0.000 1.117 85 L CA 1.398 56.283 54.840 0.075 0.000 0.782 85 L CB -0.250 41.813 42.059 0.007 0.000 0.914 85 L HN 0.694 nan 8.230 nan 0.000 0.441 86 S N -2.652 113.093 115.700 0.074 0.000 2.562 86 S HA -0.005 4.454 4.470 -0.018 0.000 0.221 86 S C 0.553 175.218 174.600 0.109 0.000 0.975 86 S CA -0.290 57.952 58.200 0.070 0.000 0.918 86 S CB -0.370 62.868 63.200 0.064 0.000 0.772 86 S HN 0.213 nan 8.310 nan 0.000 0.531 87 D N 4.048 124.541 120.400 0.154 0.000 2.414 87 D HA 0.324 4.953 4.640 -0.018 0.000 0.242 87 D C -2.548 173.886 176.300 0.224 0.000 1.129 87 D CA -1.546 52.577 54.000 0.204 0.000 0.885 87 D CB 0.694 41.703 40.800 0.348 0.000 1.198 87 D HN 0.176 nan 8.370 nan 0.000 0.437 88 P HA 0.060 nan 4.420 nan 0.000 0.271 88 P C 0.728 178.189 177.300 0.267 0.000 1.218 88 P CA -0.168 63.063 63.100 0.219 0.000 0.780 88 P CB 0.560 32.359 31.700 0.165 0.000 0.901 89 T N 0.191 114.931 114.554 0.310 0.000 2.803 89 T HA -0.150 4.189 4.350 -0.018 0.000 0.269 89 T C 1.619 176.460 174.700 0.235 0.000 1.052 89 T CA 2.278 64.561 62.100 0.305 0.000 1.136 89 T CB -1.015 68.061 68.868 0.347 0.000 0.864 89 T HN 0.626 nan 8.240 nan 0.000 0.467 90 T N 0.394 115.057 114.554 0.181 0.000 3.007 90 T HA -0.010 4.329 4.350 -0.018 0.000 0.270 90 T C 1.750 176.472 174.700 0.037 0.000 1.107 90 T CA 0.972 63.131 62.100 0.098 0.000 1.118 90 T CB -0.246 68.670 68.868 0.079 0.000 0.889 90 T HN 0.384 nan 8.240 nan 0.000 0.506 91 K N 0.098 120.488 120.400 -0.017 0.000 2.209 91 K HA -0.097 4.212 4.320 -0.018 0.000 0.204 91 K C 1.166 177.468 176.600 -0.497 0.000 1.048 91 K CA 1.234 57.362 56.287 -0.265 0.000 0.940 91 K CB -0.174 32.108 32.500 -0.364 0.000 0.729 91 K HN 0.558 nan 8.250 nan 0.000 0.451 92 Y N -2.648 117.683 120.300 0.053 0.000 2.458 92 Y HA 0.111 4.650 4.550 -0.018 0.000 0.254 92 Y C 0.178 176.116 175.900 0.064 0.000 1.120 92 Y CA -0.493 57.617 58.100 0.018 0.000 1.282 92 Y CB 0.647 39.083 38.460 -0.041 0.000 1.109 92 Y HN 0.108 nan 8.280 nan 0.000 0.526 93 W N 2.132 123.420 121.300 -0.020 0.000 2.237 93 W HA 0.409 5.058 4.660 -0.019 0.000 0.289 93 W C -2.545 173.915 176.519 -0.097 0.000 0.988 93 W CA -3.683 53.615 57.345 -0.080 0.000 1.671 93 W CB 0.900 30.265 29.460 -0.159 0.000 1.746 93 W HN -0.094 nan 8.180 nan 0.000 0.380 94 P HA -0.220 nan 4.420 nan 0.000 0.217 94 P C 1.186 178.449 177.300 -0.062 0.000 1.148 94 P CA 1.929 65.046 63.100 0.027 0.000 0.828 94 P CB 0.520 32.240 31.700 0.032 0.000 0.783 95 E N -1.101 119.035 120.200 -0.108 0.000 2.333 95 E HA -0.090 4.249 4.350 -0.018 0.000 0.198 95 E C 0.553 176.890 176.600 -0.439 0.000 1.007 95 E CA 0.409 56.657 56.400 -0.252 0.000 0.845 95 E CB -0.843 28.706 29.700 -0.251 0.000 0.766 95 E HN 0.139 nan 8.360 nan 0.000 0.507 96 L N 1.721 122.603 121.223 -0.567 0.000 2.395 96 L HA 0.083 4.412 4.340 -0.018 0.000 0.268 96 L C 0.913 177.632 176.870 -0.251 0.000 1.223 96 L CA 0.454 54.931 54.840 -0.605 0.000 1.093 96 L CB -0.397 41.180 42.059 -0.804 0.000 1.349 96 L HN 0.073 nan 8.230 nan 0.000 0.427 97 T N -0.857 113.608 114.554 -0.149 0.000 3.057 97 T HA 0.292 4.631 4.350 -0.018 0.000 0.254 97 T C 0.968 175.701 174.700 0.054 0.000 1.094 97 T CA 0.246 62.328 62.100 -0.030 0.000 1.088 97 T CB -0.018 68.827 68.868 -0.038 0.000 0.934 97 T HN 0.500 nan 8.240 nan 0.000 0.497 98 A N 1.698 124.578 122.820 0.099 0.000 2.565 98 A HA 0.230 4.539 4.320 -0.018 0.000 0.237 98 A C 1.414 179.127 177.584 0.215 0.000 1.053 98 A CA -0.038 52.102 52.037 0.171 0.000 0.755 98 A CB 0.024 19.177 19.000 0.256 0.000 0.980 98 A HN 0.467 nan 8.150 nan 0.000 0.506 99 K N 0.754 121.216 120.400 0.104 0.000 2.362 99 K HA -0.138 4.171 4.320 -0.018 0.000 0.200 99 K C 2.008 178.628 176.600 0.034 0.000 1.046 99 K CA 1.354 57.684 56.287 0.072 0.000 0.952 99 K CB 0.052 32.567 32.500 0.025 0.000 0.753 99 K HN 0.898 nan 8.250 nan 0.000 0.466 100 Q N -0.663 119.117 119.800 -0.033 0.000 2.437 100 Q HA -0.180 4.149 4.340 -0.018 0.000 0.210 100 Q C 0.772 176.629 176.000 -0.238 0.000 0.972 100 Q CA 1.101 56.776 55.803 -0.213 0.000 0.903 100 Q CB -0.360 28.122 28.738 -0.427 0.000 0.967 100 Q HN 0.429 nan 8.270 nan 0.000 0.486 101 W N 2.118 123.464 121.300 0.077 0.000 3.047 101 W HA 0.181 4.830 4.660 -0.019 0.000 0.250 101 W C 0.112 176.694 176.519 0.105 0.000 1.314 101 W CA -0.446 56.973 57.345 0.123 0.000 1.540 101 W CB -0.004 29.520 29.460 0.107 0.000 1.127 101 W HN 0.079 nan 8.180 nan 0.000 0.679 102 N N 0.851 119.669 118.700 0.197 0.000 2.427 102 N HA 0.249 4.978 4.740 -0.018 0.000 0.269 102 N C 1.019 176.608 175.510 0.131 0.000 1.235 102 N CA 0.809 53.950 53.050 0.151 0.000 0.934 102 N CB 0.317 38.861 38.487 0.095 0.000 1.121 102 N HN 0.213 nan 8.380 nan 0.000 0.480 103 G N 2.433 111.336 108.800 0.172 0.000 2.195 103 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.224 103 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.224 103 G C 0.104 175.160 174.900 0.259 0.000 0.990 103 G CA -0.583 44.625 45.100 0.181 0.000 0.639 103 G HN 0.522 nan 8.290 nan 0.000 0.514 104 I N 3.112 123.855 120.570 0.289 0.000 2.304 104 I HA 0.396 4.555 4.170 -0.018 0.000 0.291 104 I C 1.115 177.514 176.117 0.470 0.000 1.018 104 I CA 0.083 61.622 61.300 0.398 0.000 1.260 104 I CB 1.184 39.366 38.000 0.302 0.000 1.390 104 I HN 0.297 nan 8.210 nan 0.000 0.475 105 T N 3.105 117.967 114.554 0.514 0.000 2.936 105 T HA 0.449 4.788 4.350 -0.018 0.000 0.282 105 T C 1.265 176.103 174.700 0.231 0.000 1.003 105 T CA -0.890 61.372 62.100 0.270 0.000 1.005 105 T CB 1.542 70.459 68.868 0.081 0.000 1.097 105 T HN 0.411 nan 8.240 nan 0.000 0.532 106 L N 0.337 121.685 121.223 0.208 0.000 2.127 106 L HA -0.044 4.285 4.340 -0.018 0.000 0.211 106 L C 2.519 179.440 176.870 0.086 0.000 1.089 106 L CA 0.931 55.918 54.840 0.245 0.000 0.757 106 L CB -0.818 41.408 42.059 0.278 0.000 0.899 106 L HN 0.599 nan 8.230 nan 0.000 0.434 107 L N -0.401 120.797 121.223 -0.041 0.000 2.046 107 L HA -0.233 4.096 4.340 -0.018 0.000 0.208 107 L C 2.389 179.208 176.870 -0.084 0.000 1.077 107 L CA 1.903 56.638 54.840 -0.174 0.000 0.747 107 L CB -0.580 41.375 42.059 -0.174 0.000 0.896 107 L HN 0.224 nan 8.230 nan 0.000 0.432 108 H N -1.209 117.933 119.070 0.120 0.000 2.353 108 H HA -0.120 4.425 4.556 -0.018 0.000 0.300 108 H C 2.208 177.544 175.328 0.012 0.000 1.090 108 H CA 1.664 57.768 56.048 0.094 0.000 1.327 108 H CB -0.094 29.749 29.762 0.135 0.000 1.383 108 H HN 0.314 nan 8.280 nan 0.000 0.508 109 L N 0.030 121.349 121.223 0.159 0.000 2.027 109 L HA -0.134 4.195 4.340 -0.018 0.000 0.206 109 L C 2.822 179.631 176.870 -0.103 0.000 1.074 109 L CA 0.808 55.712 54.840 0.107 0.000 0.745 109 L CB -0.474 41.716 42.059 0.218 0.000 0.898 109 L HN 0.335 nan 8.230 nan 0.000 0.433 110 A N -0.147 122.445 122.820 -0.379 0.000 1.972 110 A HA -0.172 4.137 4.320 -0.018 0.000 0.219 110 A C 2.107 179.261 177.584 -0.717 0.000 1.169 110 A CA 2.087 53.635 52.037 -0.816 0.000 0.635 110 A CB -0.730 17.374 19.000 -1.493 0.000 0.810 110 A HN 0.520 nan 8.150 nan 0.000 0.446 111 T N -6.293 107.949 114.554 -0.520 0.000 3.176 111 T HA 0.322 4.661 4.350 -0.018 0.000 0.263 111 T C 0.235 174.654 174.700 -0.468 0.000 1.021 111 T CA 0.189 61.978 62.100 -0.518 0.000 0.905 111 T CB -0.527 68.351 68.868 0.016 0.000 1.057 111 T HN 0.661 nan 8.240 nan 0.000 0.558 112 Y N 0.790 121.080 120.300 -0.016 0.000 4.409 112 Y HA -0.257 4.283 4.550 -0.018 0.000 0.228 112 Y C 1.260 177.137 175.900 -0.037 0.000 1.108 112 Y CA 0.527 58.624 58.100 -0.006 0.000 1.955 112 Y CB -3.166 35.313 38.460 0.033 0.000 1.615 112 Y HN 0.629 nan 8.280 nan 0.000 0.665 113 T N -4.277 110.270 114.554 -0.011 0.000 3.215 113 T HA 0.692 5.031 4.350 -0.018 0.000 0.271 113 T C 1.467 176.143 174.700 -0.040 0.000 1.012 113 T CA 0.187 62.202 62.100 -0.141 0.000 0.899 113 T CB 0.479 68.968 68.868 -0.631 0.000 1.089 113 T HN 0.486 nan 8.240 nan 0.000 0.552 114 A N 1.265 124.133 122.820 0.080 0.000 2.121 114 A HA 0.544 4.853 4.320 -0.018 0.000 0.218 114 A C 1.908 179.581 177.584 0.149 0.000 1.154 114 A CA 0.658 52.737 52.037 0.070 0.000 0.679 114 A CB -0.845 18.194 19.000 0.065 0.000 0.795 114 A HN 1.499 nan 8.150 nan 0.000 0.458 115 G N -3.305 105.660 108.800 0.275 0.000 2.189 115 G HA2 0.394 4.343 3.960 -0.018 0.000 0.113 115 G HA3 0.394 4.343 3.960 -0.018 0.000 0.113 115 G C 0.993 176.122 174.900 0.382 0.000 1.038 115 G CA 0.374 45.714 45.100 0.399 0.000 0.704 115 G HN 1.981 nan 8.290 nan 0.000 0.490 116 G N -0.939 108.123 108.800 0.437 0.000 2.141 116 G HA2 -0.082 3.867 3.960 -0.018 0.000 0.164 116 G HA3 -0.082 3.867 3.960 -0.018 0.000 0.164 116 G C 0.438 175.527 174.900 0.315 0.000 1.009 116 G CA -0.019 45.177 45.100 0.159 0.000 0.677 116 G HN 1.192 nan 8.290 nan 0.000 0.508 117 L N 2.033 123.337 121.223 0.135 0.000 2.506 117 L HA 0.265 4.594 4.340 -0.018 0.000 0.281 117 L C -0.820 176.059 176.870 0.016 0.000 1.228 117 L CA -1.262 53.419 54.840 -0.265 0.000 0.850 117 L CB 0.373 42.199 42.059 -0.390 0.000 1.110 117 L HN 0.089 nan 8.230 nan 0.000 0.496 118 P HA -0.051 nan 4.420 nan 0.000 0.272 118 P C 0.508 177.860 177.300 0.087 0.000 1.223 118 P CA -0.471 62.701 63.100 0.120 0.000 0.784 118 P CB 1.047 32.864 31.700 0.195 0.000 0.923 119 L N 1.863 123.126 121.223 0.067 0.000 2.043 119 L HA -0.154 4.175 4.340 -0.018 0.000 0.212 119 L C 0.783 177.665 176.870 0.020 0.000 1.075 119 L CA 2.128 56.985 54.840 0.028 0.000 0.752 119 L CB -0.806 41.283 42.059 0.051 0.000 0.891 119 L HN 0.466 nan 8.230 nan 0.000 0.432 120 Q N -1.370 118.447 119.800 0.028 0.000 2.394 120 Q HA 0.526 4.855 4.340 -0.018 0.000 0.273 120 Q C -0.930 175.038 176.000 -0.054 0.000 1.089 120 Q CA -0.844 54.959 55.803 -0.000 0.000 0.812 120 Q CB 2.539 31.263 28.738 -0.024 0.000 1.353 120 Q HN -0.083 nan 8.270 nan 0.000 0.438 121 V N 2.944 122.787 119.914 -0.118 0.000 2.614 121 V HA 0.214 4.323 4.120 -0.018 0.000 0.291 121 V C -2.036 173.846 176.094 -0.353 0.000 1.049 121 V CA -1.348 60.704 62.300 -0.414 0.000 1.038 121 V CB 0.443 32.072 31.823 -0.322 0.000 0.980 121 V HN 0.672 nan 8.190 nan 0.000 0.481 122 P HA 0.105 nan 4.420 nan 0.000 0.269 122 P C 0.349 177.543 177.300 -0.178 0.000 1.209 122 P CA -0.155 62.799 63.100 -0.244 0.000 0.776 122 P CB 0.488 32.058 31.700 -0.217 0.000 0.876 123 D N 1.142 121.485 120.400 -0.094 0.000 2.221 123 D HA -0.176 4.453 4.640 -0.018 0.000 0.204 123 D C 1.551 177.819 176.300 -0.054 0.000 0.982 123 D CA 0.969 54.935 54.000 -0.057 0.000 0.857 123 D CB -0.106 40.678 40.800 -0.027 0.000 0.934 123 D HN 0.512 nan 8.370 nan 0.000 0.475 124 E N 0.747 120.910 120.200 -0.062 0.000 2.160 124 E HA -0.115 4.224 4.350 -0.018 0.000 0.195 124 E C 0.135 176.706 176.600 -0.049 0.000 0.991 124 E CA 0.308 56.682 56.400 -0.043 0.000 0.810 124 E CB 0.234 29.914 29.700 -0.034 0.000 0.742 124 E HN 0.022 nan 8.360 nan 0.000 0.466 125 V N 3.270 123.127 119.914 -0.095 0.000 2.421 125 V HA -0.021 4.088 4.120 -0.018 0.000 0.271 125 V C 1.091 177.156 176.094 -0.048 0.000 1.031 125 V CA 0.312 62.561 62.300 -0.086 0.000 1.032 125 V CB 1.014 32.724 31.823 -0.188 0.000 1.009 125 V HN 0.105 nan 8.190 nan 0.000 0.477 126 K N 2.454 122.846 120.400 -0.014 0.000 2.363 126 K HA 0.195 4.504 4.320 -0.018 0.000 0.215 126 K C 1.096 177.702 176.600 0.010 0.000 1.179 126 K CA 0.521 56.806 56.287 -0.004 0.000 0.856 126 K CB -0.299 32.202 32.500 0.002 0.000 1.371 126 K HN 0.664 nan 8.250 nan 0.000 0.455 127 S N 0.810 116.524 115.700 0.023 0.000 2.608 127 S HA 0.070 4.529 4.470 -0.018 0.000 0.261 127 S C 1.276 175.914 174.600 0.063 0.000 1.314 127 S CA -0.068 58.154 58.200 0.037 0.000 0.992 127 S CB 1.512 64.736 63.200 0.039 0.000 0.935 127 S HN 0.194 nan 8.310 nan 0.000 0.564 128 S N 0.228 115.971 115.700 0.072 0.000 2.447 128 S HA -0.093 4.366 4.470 -0.018 0.000 0.233 128 S C 1.955 176.658 174.600 0.172 0.000 1.006 128 S CA 1.270 59.539 58.200 0.115 0.000 0.957 128 S CB -0.747 62.505 63.200 0.088 0.000 0.773 128 S HN 0.769 nan 8.310 nan 0.000 0.507 129 S N 0.784 116.556 115.700 0.120 0.000 2.371 129 S HA -0.083 4.376 4.470 -0.018 0.000 0.224 129 S C 1.356 176.025 174.600 0.116 0.000 1.029 129 S CA 1.467 59.734 58.200 0.112 0.000 0.978 129 S CB -0.564 62.680 63.200 0.073 0.000 0.833 129 S HN 0.582 nan 8.310 nan 0.000 0.466 130 D N 1.075 121.535 120.400 0.099 0.000 2.178 130 D HA -0.022 4.607 4.640 -0.018 0.000 0.202 130 D C 1.767 178.155 176.300 0.147 0.000 0.974 130 D CA 0.477 54.532 54.000 0.093 0.000 0.841 130 D CB -0.375 40.454 40.800 0.048 0.000 0.953 130 D HN 0.299 nan 8.370 nan 0.000 0.478 131 L N 0.342 121.682 121.223 0.195 0.000 2.027 131 L HA -0.050 4.279 4.340 -0.018 0.000 0.206 131 L C 2.013 179.163 176.870 0.467 0.000 1.074 131 L CA 1.079 56.116 54.840 0.328 0.000 0.745 131 L CB -0.585 41.693 42.059 0.364 0.000 0.898 131 L HN 0.021 nan 8.230 nan 0.000 0.433 132 L N -0.290 121.162 121.223 0.381 0.000 2.042 132 L HA -0.214 4.115 4.340 -0.018 0.000 0.210 132 L C 2.696 179.587 176.870 0.035 0.000 1.076 132 L CA 1.898 56.793 54.840 0.091 0.000 0.749 132 L CB -0.705 41.364 42.059 0.015 0.000 0.893 132 L HN 0.293 nan 8.230 nan 0.000 0.432 133 R N -1.577 118.982 120.500 0.099 0.000 2.096 133 R HA -0.230 4.099 4.340 -0.018 0.000 0.235 133 R C 2.296 178.681 176.300 0.143 0.000 1.127 133 R CA 1.807 57.961 56.100 0.090 0.000 0.968 133 R CB -0.532 29.823 30.300 0.091 0.000 0.861 133 R HN 0.477 nan 8.270 nan 0.000 0.440 134 F N 0.049 120.000 119.950 0.002 0.000 2.075 134 F HA -0.199 4.318 4.527 -0.017 0.000 0.297 134 F C 1.351 177.151 175.800 -0.001 0.000 1.113 134 F CA 1.442 59.406 58.000 -0.060 0.000 1.218 134 F CB -0.595 38.278 39.000 -0.212 0.000 0.984 134 F HN -0.011 nan 8.300 nan 0.000 0.472 135 Y N 0.601 120.876 120.300 -0.043 0.000 2.293 135 Y HA -0.152 4.388 4.550 -0.018 0.000 0.291 135 Y C 2.628 178.666 175.900 0.231 0.000 1.137 135 Y CA 1.425 59.504 58.100 -0.035 0.000 1.202 135 Y CB -0.845 37.556 38.460 -0.098 0.000 0.990 135 Y HN 0.156 nan 8.280 nan 0.000 0.537 136 Q N -0.056 119.851 119.800 0.178 0.000 2.079 136 Q HA -0.131 4.198 4.340 -0.018 0.000 0.200 136 Q C 1.456 177.578 176.000 0.203 0.000 0.974 136 Q CA 1.084 56.989 55.803 0.170 0.000 0.840 136 Q CB -0.319 28.423 28.738 0.007 0.000 0.898 136 Q HN 0.507 nan 8.270 nan 0.000 0.430 137 N N -0.442 118.338 118.700 0.134 0.000 2.463 137 N HA -0.070 4.659 4.740 -0.018 0.000 0.181 137 N C 0.146 175.704 175.510 0.081 0.000 1.078 137 N CA 0.012 53.114 53.050 0.087 0.000 0.902 137 N CB -0.130 38.400 38.487 0.073 0.000 0.970 137 N HN 0.227 nan 8.380 nan 0.000 0.451 138 W N 3.025 124.262 121.300 -0.105 0.000 2.223 138 W HA 0.072 4.721 4.660 -0.018 0.000 0.334 138 W C -0.454 175.976 176.519 -0.150 0.000 1.334 138 W CA 0.045 57.280 57.345 -0.183 0.000 1.246 138 W CB 0.554 29.847 29.460 -0.279 0.000 1.184 138 W HN -0.106 nan 8.180 nan 0.000 0.563 139 Q N 8.394 127.666 119.800 -0.880 0.000 2.357 139 Q HA 0.304 4.633 4.340 -0.018 0.000 0.266 139 Q C -2.101 173.082 176.000 -1.361 0.000 1.021 139 Q CA -2.128 53.097 55.803 -0.963 0.000 0.784 139 Q CB 1.210 29.658 28.738 -0.483 0.000 1.243 139 Q HN 0.377 nan 8.270 nan 0.000 0.465 140 P HA 0.073 nan 4.420 nan 0.000 0.268 140 P C -0.158 176.722 177.300 -0.701 0.000 1.205 140 P CA 0.066 62.466 63.100 -1.167 0.000 0.771 140 P CB 1.007 32.130 31.700 -0.962 0.000 0.858 141 A N 3.017 125.394 122.820 -0.739 0.000 2.081 141 A HA 0.121 4.430 4.320 -0.018 0.000 0.214 141 A C 0.295 177.492 177.584 -0.644 0.000 1.158 141 A CA 0.534 52.084 52.037 -0.811 0.000 0.724 141 A CB -0.156 18.102 19.000 -1.237 0.000 0.826 141 A HN 0.572 nan 8.150 nan 0.000 0.463 142 W N -2.298 118.933 121.300 -0.116 0.000 3.031 142 W HA 0.679 5.328 4.660 -0.018 0.000 0.337 142 W C 0.060 176.507 176.519 -0.120 0.000 1.187 142 W CA -1.494 55.793 57.345 -0.096 0.000 1.166 142 W CB 0.876 30.299 29.460 -0.062 0.000 1.437 142 W HN 0.122 nan 8.180 nan 0.000 0.551 143 A N 3.506 126.415 122.820 0.148 0.000 2.406 143 A HA 0.481 4.790 4.320 -0.018 0.000 0.243 143 A C -1.974 175.611 177.584 0.002 0.000 1.082 143 A CA -0.804 51.252 52.037 0.032 0.000 0.786 143 A CB -0.780 18.237 19.000 0.027 0.000 1.029 143 A HN 0.203 nan 8.150 nan 0.000 0.495 144 P HA 0.204 nan 4.420 nan 0.000 0.269 144 P C 0.719 177.851 177.300 -0.281 0.000 1.209 144 P CA 1.401 64.306 63.100 -0.324 0.000 0.776 144 P CB 0.501 31.899 31.700 -0.502 0.000 0.876 145 G N 1.918 110.492 108.800 -0.377 0.000 2.249 145 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.273 145 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.273 145 G C 0.634 175.475 174.900 -0.097 0.000 1.036 145 G CA 0.817 45.844 45.100 -0.121 0.000 0.824 145 G HN 0.749 nan 8.290 nan 0.000 0.504 146 T N -4.734 109.726 114.554 -0.156 0.000 2.987 146 T HA 0.435 4.774 4.350 -0.018 0.000 0.248 146 T C 0.708 175.245 174.700 -0.271 0.000 0.997 146 T CA 0.867 62.887 62.100 -0.133 0.000 1.013 146 T CB 0.593 69.412 68.868 -0.081 0.000 1.077 146 T HN 0.479 nan 8.240 nan 0.000 0.483 147 Q N 0.398 119.976 119.800 -0.370 0.000 2.389 147 Q HA 0.519 4.848 4.340 -0.018 0.000 0.277 147 Q C -1.445 174.356 176.000 -0.332 0.000 1.082 147 Q CA -0.865 54.630 55.803 -0.513 0.000 0.810 147 Q CB 3.223 31.263 28.738 -1.164 0.000 1.374 147 Q HN 0.225 nan 8.270 nan 0.000 0.422 148 R N 1.881 122.235 120.500 -0.244 0.000 2.294 148 R HA 0.542 4.871 4.340 -0.018 0.000 0.319 148 R C -1.586 174.745 176.300 0.052 0.000 0.984 148 R CA -0.539 55.526 56.100 -0.059 0.000 0.861 148 R CB 0.659 30.950 30.300 -0.015 0.000 1.104 148 R HN 0.472 nan 8.270 nan 0.000 0.451 149 L N 5.866 127.200 121.223 0.184 0.000 2.471 149 L HA 0.259 4.588 4.340 -0.018 0.000 0.263 149 L C -1.423 175.517 176.870 0.117 0.000 0.985 149 L CA -0.661 54.305 54.840 0.209 0.000 0.868 149 L CB 1.051 43.336 42.059 0.376 0.000 1.203 149 L HN 0.651 nan 8.230 nan 0.000 0.429 150 Y N 4.546 124.738 120.300 -0.180 0.000 2.881 150 Y HA 0.322 4.861 4.550 -0.019 0.000 0.335 150 Y C 0.115 175.816 175.900 -0.331 0.000 1.263 150 Y CA 0.974 58.719 58.100 -0.591 0.000 1.572 150 Y CB 0.476 38.679 38.460 -0.429 0.000 1.237 150 Y HN 0.815 nan 8.280 nan 0.000 0.568 151 A N 5.661 128.020 122.820 -0.769 0.000 2.465 151 A HA 0.309 4.618 4.320 -0.018 0.000 0.292 151 A C -0.162 177.288 177.584 -0.222 0.000 1.041 151 A CA -0.932 50.931 52.037 -0.289 0.000 0.718 151 A CB 0.924 19.920 19.000 -0.007 0.000 1.266 151 A HN 0.810 nan 8.150 nan 0.000 0.403 152 N N 1.037 119.656 118.700 -0.135 0.000 2.270 152 N HA -0.123 4.606 4.740 -0.018 0.000 0.181 152 N C 1.942 177.511 175.510 0.098 0.000 1.016 152 N CA 1.804 54.854 53.050 0.000 0.000 0.870 152 N CB -0.018 38.530 38.487 0.102 0.000 0.979 152 N HN 0.799 nan 8.380 nan 0.000 0.431 153 S N -1.245 114.535 115.700 0.135 0.000 2.515 153 S HA 0.065 4.524 4.470 -0.018 0.000 0.231 153 S C 1.949 176.733 174.600 0.306 0.000 0.987 153 S CA 0.776 59.141 58.200 0.275 0.000 0.936 153 S CB 0.045 63.453 63.200 0.346 0.000 0.766 153 S HN 0.173 nan 8.310 nan 0.000 0.528 154 S N 1.190 117.008 115.700 0.197 0.000 2.370 154 S HA 0.258 4.717 4.470 -0.018 0.000 0.214 154 S C 1.613 176.316 174.600 0.171 0.000 1.033 154 S CA 0.399 58.709 58.200 0.184 0.000 0.941 154 S CB -0.544 62.782 63.200 0.210 0.000 0.886 154 S HN 0.565 nan 8.310 nan 0.000 0.521 155 I N 1.335 122.015 120.570 0.184 0.000 2.493 155 I HA 0.008 4.167 4.170 -0.018 0.000 0.254 155 I C 2.062 178.272 176.117 0.154 0.000 1.160 155 I CA 1.164 62.556 61.300 0.153 0.000 1.445 155 I CB -0.564 37.519 38.000 0.138 0.000 1.086 155 I HN 0.480 nan 8.210 nan 0.000 0.433 156 G N 1.020 109.877 108.800 0.096 0.000 2.418 156 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.217 156 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.217 156 G C 1.519 176.392 174.900 -0.046 0.000 1.158 156 G CA 0.795 45.889 45.100 -0.010 0.000 0.771 156 G HN 0.381 nan 8.290 nan 0.000 0.545 157 L N -0.132 121.107 121.223 0.027 0.000 2.056 157 L HA 0.123 4.452 4.340 -0.018 0.000 0.207 157 L C 2.432 179.245 176.870 -0.095 0.000 1.078 157 L CA 1.542 56.323 54.840 -0.099 0.000 0.749 157 L CB -0.828 41.106 42.059 -0.208 0.000 0.901 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 F N 0.473 120.362 119.950 -0.101 0.000 2.065 158 F HA -0.138 4.378 4.527 -0.019 0.000 0.298 158 F C 2.193 177.935 175.800 -0.097 0.000 1.112 158 F CA 1.984 59.928 58.000 -0.094 0.000 1.212 158 F CB -1.049 37.910 39.000 -0.068 0.000 0.975 158 F HN 0.130 nan 8.300 nan 0.000 0.476 159 G N -0.421 108.279 108.800 -0.167 0.000 2.440 159 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.218 159 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.218 159 G C 1.797 176.577 174.900 -0.200 0.000 1.154 159 G CA 0.919 45.916 45.100 -0.173 0.000 0.767 159 G HN 0.668 nan 8.290 nan 0.000 0.552 160 A N 0.270 122.913 122.820 -0.295 0.000 1.930 160 A HA 0.184 4.493 4.320 -0.018 0.000 0.217 160 A C 2.398 179.801 177.584 -0.303 0.000 1.175 160 A CA 1.120 52.990 52.037 -0.278 0.000 0.627 160 A CB -0.263 18.536 19.000 -0.335 0.000 0.815 160 A HN 0.363 nan 8.150 nan 0.000 0.443 161 L N -1.207 119.795 121.223 -0.369 0.000 2.209 161 L HA -0.017 4.312 4.340 -0.018 0.000 0.207 161 L C 2.965 179.551 176.870 -0.473 0.000 1.094 161 L CA 0.728 55.344 54.840 -0.373 0.000 0.790 161 L CB -0.511 41.365 42.059 -0.306 0.000 0.932 161 L HN 0.393 nan 8.230 nan 0.000 0.447 162 A N 0.431 122.892 122.820 -0.599 0.000 2.019 162 A HA -0.143 4.166 4.320 -0.018 0.000 0.219 162 A C 2.100 179.459 177.584 -0.376 0.000 1.164 162 A CA 1.848 53.510 52.037 -0.626 0.000 0.644 162 A CB -0.678 17.806 19.000 -0.860 0.000 0.805 162 A HN 0.346 nan 8.150 nan 0.000 0.449 163 V N -3.607 116.152 119.914 -0.259 0.000 3.649 163 V HA 0.121 4.230 4.120 -0.018 0.000 0.275 163 V C 1.610 177.622 176.094 -0.137 0.000 1.281 163 V CA 1.064 63.259 62.300 -0.174 0.000 1.143 163 V CB -0.463 31.288 31.823 -0.121 0.000 0.892 163 V HN 0.403 nan 8.190 nan 0.000 0.441 164 K N 1.210 121.523 120.400 -0.146 0.000 2.032 164 K HA -0.053 4.256 4.320 -0.018 0.000 0.209 164 K C -0.040 176.543 176.600 -0.028 0.000 1.048 164 K CA 2.069 58.309 56.287 -0.079 0.000 0.927 164 K CB -1.289 31.181 32.500 -0.050 0.000 0.712 164 K HN 0.471 nan 8.250 nan 0.000 0.441 165 P HA -0.171 nan 4.420 nan 0.000 0.216 165 P C 1.334 178.627 177.300 -0.012 0.000 1.150 165 P CA 1.517 64.635 63.100 0.030 0.000 0.837 165 P CB 0.005 31.742 31.700 0.063 0.000 0.786 166 S N -1.558 114.115 115.700 -0.045 0.000 2.474 166 S HA 0.048 4.507 4.470 -0.018 0.000 0.235 166 S C 1.914 176.484 174.600 -0.051 0.000 0.997 166 S CA 1.042 59.209 58.200 -0.055 0.000 0.949 166 S CB -1.479 61.671 63.200 -0.083 0.000 0.766 166 S HN 0.302 nan 8.310 nan 0.000 0.517 167 G N 0.681 109.452 108.800 -0.048 0.000 2.212 167 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.266 167 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.266 167 G C 0.037 174.905 174.900 -0.053 0.000 0.978 167 G CA 0.599 45.673 45.100 -0.044 0.000 0.632 167 G HN 0.586 nan 8.290 nan 0.000 0.537 168 L N 1.682 122.864 121.223 -0.069 0.000 2.418 168 L HA 0.547 4.876 4.340 -0.018 0.000 0.265 168 L C 1.520 178.343 176.870 -0.077 0.000 1.143 168 L CA -0.121 54.672 54.840 -0.079 0.000 0.809 168 L CB 1.272 43.267 42.059 -0.106 0.000 1.124 168 L HN 0.414 nan 8.230 nan 0.000 0.456 169 S N 0.830 116.489 115.700 -0.067 0.000 2.600 169 S HA 0.046 4.505 4.470 -0.018 0.000 0.265 169 S C 0.876 175.450 174.600 -0.044 0.000 1.325 169 S CA -0.371 57.804 58.200 -0.041 0.000 1.002 169 S CB 0.487 63.669 63.200 -0.031 0.000 0.921 169 S HN 0.548 nan 8.310 nan 0.000 0.554 170 F N 1.248 121.110 119.950 -0.146 0.000 2.095 170 F HA -0.106 4.410 4.527 -0.018 0.000 0.298 170 F C 2.510 178.202 175.800 -0.180 0.000 1.104 170 F CA 2.294 60.192 58.000 -0.170 0.000 1.232 170 F CB -0.450 38.448 39.000 -0.169 0.000 0.987 170 F HN 0.946 nan 8.300 nan 0.000 0.475 171 E N -0.249 119.941 120.200 -0.017 0.000 2.085 171 E HA -0.285 4.054 4.350 -0.018 0.000 0.194 171 E C 2.128 178.596 176.600 -0.221 0.000 0.994 171 E CA 1.698 58.024 56.400 -0.123 0.000 0.801 171 E CB -0.214 29.482 29.700 -0.006 0.000 0.743 171 E HN 0.637 nan 8.360 nan 0.000 0.453 172 Q N -0.119 119.583 119.800 -0.163 0.000 2.119 172 Q HA -0.118 4.211 4.340 -0.018 0.000 0.201 172 Q C 2.199 178.061 176.000 -0.229 0.000 0.972 172 Q CA 1.213 56.922 55.803 -0.157 0.000 0.847 172 Q CB -0.108 28.566 28.738 -0.107 0.000 0.903 172 Q HN 0.333 nan 8.270 nan 0.000 0.433 173 A N 0.930 123.575 122.820 -0.291 0.000 1.873 173 A HA -0.209 4.100 4.320 -0.018 0.000 0.215 173 A C 2.083 179.397 177.584 -0.450 0.000 1.186 173 A CA 1.535 53.374 52.037 -0.330 0.000 0.616 173 A CB -0.497 18.295 19.000 -0.347 0.000 0.823 173 A HN 0.328 nan 8.150 nan 0.000 0.442 174 M N -0.014 119.179 119.600 -0.678 0.000 2.080 174 M HA -0.224 4.245 4.480 -0.018 0.000 0.260 174 M C 2.145 177.915 176.300 -0.883 0.000 1.068 174 M CA 2.080 56.842 55.300 -0.896 0.000 1.109 174 M CB -0.659 31.238 32.600 -1.171 0.000 1.342 174 M HN 0.538 nan 8.290 nan 0.000 0.405 175 Q N -1.159 118.280 119.800 -0.602 0.000 2.020 175 Q HA -0.169 4.160 4.340 -0.018 0.000 0.202 175 Q C 1.961 177.844 176.000 -0.195 0.000 0.982 175 Q CA 2.432 58.052 55.803 -0.306 0.000 0.838 175 Q CB -0.507 28.163 28.738 -0.113 0.000 0.899 175 Q HN 0.782 nan 8.270 nan 0.000 0.423 176 T N -1.889 112.552 114.554 -0.188 0.000 2.985 176 T HA 0.019 4.358 4.350 -0.018 0.000 0.266 176 T C 1.666 176.296 174.700 -0.117 0.000 1.076 176 T CA 0.525 62.551 62.100 -0.123 0.000 1.135 176 T CB 0.056 68.861 68.868 -0.106 0.000 0.890 176 T HN 0.143 nan 8.240 nan 0.000 0.480 177 R N -0.090 120.310 120.500 -0.167 0.000 2.254 177 R HA 0.379 4.708 4.340 -0.018 0.000 0.193 177 R C 1.535 177.786 176.300 -0.081 0.000 0.929 177 R CA 0.265 56.293 56.100 -0.121 0.000 1.038 177 R CB 0.420 30.635 30.300 -0.141 0.000 1.009 177 R HN 0.304 nan 8.270 nan 0.000 0.512 178 V N -0.822 119.013 119.914 -0.133 0.000 3.054 178 V HA 0.027 4.136 4.120 -0.018 0.000 0.227 178 V C 1.441 177.605 176.094 0.117 0.000 1.252 178 V CA 0.453 62.746 62.300 -0.013 0.000 1.279 178 V CB -0.326 31.449 31.823 -0.080 0.000 1.118 178 V HN -0.041 nan 8.190 nan 0.000 0.504 179 F N 1.577 121.444 119.950 -0.137 0.000 2.046 179 F HA -0.151 4.365 4.527 -0.019 0.000 0.297 179 F C 2.666 178.379 175.800 -0.144 0.000 1.123 179 F CA 1.481 59.365 58.000 -0.193 0.000 1.199 179 F CB -1.350 37.454 39.000 -0.327 0.000 0.972 179 F HN 0.179 nan 8.300 nan 0.000 0.474 180 Q N -0.105 119.737 119.800 0.069 0.000 2.030 180 Q HA -0.189 4.140 4.340 -0.018 0.000 0.204 180 Q C -0.141 175.866 176.000 0.011 0.000 0.986 180 Q CA 2.058 57.862 55.803 0.002 0.000 0.843 180 Q CB -1.690 27.035 28.738 -0.022 0.000 0.904 180 Q HN 0.298 nan 8.270 nan 0.000 0.420 181 P HA -0.147 nan 4.420 nan 0.000 0.218 181 P C 0.859 178.188 177.300 0.048 0.000 1.148 181 P CA 1.207 64.324 63.100 0.028 0.000 0.822 181 P CB -0.001 31.717 31.700 0.031 0.000 0.784 182 L N -1.399 119.875 121.223 0.085 0.000 2.591 182 L HA 0.133 4.462 4.340 -0.018 0.000 0.228 182 L C 0.351 177.264 176.870 0.071 0.000 1.133 182 L CA 0.135 55.041 54.840 0.111 0.000 0.880 182 L CB -0.645 41.547 42.059 0.222 0.000 1.033 182 L HN -0.019 nan 8.230 nan 0.000 0.450 183 K N 1.066 121.483 120.400 0.028 0.000 3.150 183 K HA -0.167 4.142 4.320 -0.018 0.000 0.267 183 K C -0.314 176.261 176.600 -0.042 0.000 1.028 183 K CA 0.383 56.664 56.287 -0.011 0.000 0.753 183 K CB -1.665 30.836 32.500 0.002 0.000 1.288 183 K HN 0.329 nan 8.250 nan 0.000 0.473 184 L N 1.362 122.527 121.223 -0.096 0.000 2.475 184 L HA 0.159 4.488 4.340 -0.018 0.000 0.253 184 L C 0.987 177.593 176.870 -0.439 0.000 1.137 184 L CA -0.504 54.194 54.840 -0.237 0.000 1.058 184 L CB 0.262 42.141 42.059 -0.300 0.000 1.382 184 L HN 0.191 nan 8.230 nan 0.000 0.416 185 N N -0.026 118.460 118.700 -0.356 0.000 2.398 185 N HA -0.015 4.714 4.740 -0.018 0.000 0.188 185 N C 0.330 175.224 175.510 -1.027 0.000 1.122 185 N CA 0.545 53.255 53.050 -0.566 0.000 0.866 185 N CB 0.297 38.574 38.487 -0.350 0.000 0.970 185 N HN 0.562 nan 8.380 nan 0.000 0.462 186 H N -1.232 117.474 119.070 -0.605 0.000 2.562 186 H HA 0.313 4.857 4.556 -0.019 0.000 0.249 186 H C -0.623 174.186 175.328 -0.865 0.000 1.195 186 H CA -0.159 55.559 56.048 -0.551 0.000 0.938 186 H CB 0.449 30.127 29.762 -0.139 0.000 1.891 186 H HN -0.181 nan 8.280 nan 0.000 0.595 187 T N 0.558 114.264 114.554 -1.413 0.000 2.812 187 T HA 0.371 4.710 4.350 -0.018 0.000 0.282 187 T C -1.061 172.675 174.700 -1.606 0.000 0.990 187 T CA -0.659 60.631 62.100 -1.350 0.000 0.960 187 T CB 1.011 68.969 68.868 -1.517 0.000 0.948 187 T HN 0.269 nan 8.240 nan 0.000 0.438 188 W N 2.371 123.354 121.300 -0.530 0.000 3.032 188 W HA 0.565 5.215 4.660 -0.017 0.000 0.335 188 W C 0.461 176.861 176.519 -0.198 0.000 1.154 188 W CA -0.982 56.187 57.345 -0.293 0.000 1.204 188 W CB 0.793 30.084 29.460 -0.281 0.000 1.416 188 W HN 0.327 nan 8.180 nan 0.000 0.521 189 I N 1.556 122.232 120.570 0.177 0.000 2.429 189 I HA -0.023 4.136 4.170 -0.018 0.000 0.247 189 I C 0.162 176.288 176.117 0.015 0.000 1.099 189 I CA 1.074 62.420 61.300 0.076 0.000 1.422 189 I CB -0.574 37.482 38.000 0.094 0.000 1.112 189 I HN 0.388 nan 8.210 nan 0.000 0.430 190 N N 1.262 119.982 118.700 0.034 0.000 2.407 190 N HA 0.226 4.955 4.740 -0.018 0.000 0.277 190 N C -0.649 174.753 175.510 -0.179 0.000 0.995 190 N CA -0.231 52.778 53.050 -0.069 0.000 0.903 190 N CB 2.959 41.412 38.487 -0.057 0.000 1.218 190 N HN -0.230 nan 8.380 nan 0.000 0.487 191 V N 4.244 123.954 119.914 -0.341 0.000 2.479 191 V HA 0.140 4.249 4.120 -0.018 0.000 0.281 191 V C -1.761 173.988 176.094 -0.575 0.000 1.031 191 V CA -0.940 60.987 62.300 -0.621 0.000 1.038 191 V CB 0.280 31.674 31.823 -0.715 0.000 0.981 191 V HN 0.490 nan 8.190 nan 0.000 0.478 192 P HA 0.242 nan 4.420 nan 0.000 0.274 192 P C -2.100 174.959 177.300 -0.401 0.000 1.231 192 P CA -1.522 61.238 63.100 -0.567 0.000 0.790 192 P CB 0.201 31.459 31.700 -0.738 0.000 0.951 193 P HA -0.219 nan 4.420 nan 0.000 0.216 193 P C 1.182 178.389 177.300 -0.155 0.000 1.150 193 P CA 1.817 64.819 63.100 -0.163 0.000 0.843 193 P CB -0.322 31.312 31.700 -0.110 0.000 0.787 194 A N -0.090 122.621 122.820 -0.180 0.000 2.019 194 A HA -0.174 4.135 4.320 -0.018 0.000 0.219 194 A C 1.839 179.343 177.584 -0.133 0.000 1.164 194 A CA 1.442 53.399 52.037 -0.133 0.000 0.644 194 A CB -0.705 18.220 19.000 -0.125 0.000 0.805 194 A HN 0.130 nan 8.150 nan 0.000 0.449 195 E N -0.309 119.750 120.200 -0.236 0.000 2.474 195 E HA 0.009 4.348 4.350 -0.018 0.000 0.195 195 E C 1.247 177.761 176.600 -0.144 0.000 1.039 195 E CA 0.182 56.466 56.400 -0.193 0.000 0.881 195 E CB -0.178 29.300 29.700 -0.370 0.000 0.970 195 E HN 0.747 nan 8.360 nan 0.000 0.486 196 E N 1.617 121.736 120.200 -0.135 0.000 2.171 196 E HA -0.221 4.118 4.350 -0.018 0.000 0.197 196 E C 1.926 178.525 176.600 -0.001 0.000 0.997 196 E CA 1.413 57.782 56.400 -0.052 0.000 0.810 196 E CB -0.159 29.516 29.700 -0.041 0.000 0.738 196 E HN 0.298 nan 8.360 nan 0.000 0.467 197 K N 0.338 120.736 120.400 -0.003 0.000 2.211 197 K HA -0.152 4.157 4.320 -0.018 0.000 0.204 197 K C 1.108 177.727 176.600 0.032 0.000 1.047 197 K CA 1.772 58.072 56.287 0.022 0.000 0.935 197 K CB -0.190 32.322 32.500 0.020 0.000 0.728 197 K HN 0.078 nan 8.250 nan 0.000 0.452 198 N N -0.607 118.111 118.700 0.029 0.000 2.280 198 N HA -0.036 4.693 4.740 -0.018 0.000 0.192 198 N C -0.688 174.860 175.510 0.064 0.000 1.109 198 N CA -0.368 52.706 53.050 0.040 0.000 0.855 198 N CB 0.200 38.713 38.487 0.045 0.000 0.974 198 N HN 0.084 nan 8.380 nan 0.000 0.482 199 Y N 2.984 123.205 120.300 -0.132 0.000 2.584 199 Y HA 0.338 4.879 4.550 -0.014 0.000 0.351 199 Y C 0.289 176.085 175.900 -0.174 0.000 1.030 199 Y CA -1.741 56.239 58.100 -0.200 0.000 1.332 199 Y CB -0.893 37.374 38.460 -0.323 0.000 1.148 199 Y HN -0.020 nan 8.280 nan 0.000 0.528 200 A N 6.039 128.911 122.820 0.086 0.000 2.448 200 A HA 0.153 4.462 4.320 -0.018 0.000 0.239 200 A C -0.599 177.014 177.584 0.049 0.000 1.080 200 A CA -0.297 51.754 52.037 0.023 0.000 0.779 200 A CB 0.209 19.154 19.000 -0.091 0.000 1.026 200 A HN 0.883 nan 8.150 nan 0.000 0.499 201 W N 0.060 121.365 121.300 0.009 0.000 2.376 201 W HA 0.505 5.163 4.660 -0.003 0.000 0.322 201 W C 0.806 176.978 176.519 -0.579 0.000 1.160 201 W CA 0.199 57.346 57.345 -0.330 0.000 1.218 201 W CB 1.474 30.586 29.460 -0.579 0.000 1.205 201 W HN 0.940 nan 8.180 nan 0.000 0.559 202 G N 1.277 109.872 108.800 -0.343 0.000 2.451 202 G HA2 0.499 4.448 3.960 -0.018 0.000 0.303 202 G HA3 0.499 4.448 3.960 -0.018 0.000 0.303 202 G C -2.164 172.310 174.900 -0.710 0.000 1.166 202 G CA -0.432 44.164 45.100 -0.840 0.000 0.884 202 G HN 0.411 nan 8.290 nan 0.000 0.514 203 Y N -0.281 119.921 120.300 -0.163 0.000 2.338 203 Y HA 0.525 5.062 4.550 -0.022 0.000 0.333 203 Y C 0.432 176.317 175.900 -0.026 0.000 0.968 203 Y CA -0.802 57.256 58.100 -0.069 0.000 1.123 203 Y CB 2.196 40.620 38.460 -0.059 0.000 1.165 203 Y HN 0.490 nan 8.280 nan 0.000 0.452 204 R N 2.636 123.190 120.500 0.090 0.000 2.451 204 R HA 0.338 4.667 4.340 -0.018 0.000 0.307 204 R C -0.605 175.734 176.300 0.065 0.000 0.965 204 R CA -0.384 55.760 56.100 0.074 0.000 0.865 204 R CB 0.654 30.985 30.300 0.052 0.000 1.174 204 R HN 0.905 nan 8.270 nan 0.000 0.455 205 E N 2.686 122.923 120.200 0.062 0.000 2.440 205 E HA -0.252 4.087 4.350 -0.018 0.000 0.246 205 E C 0.576 177.200 176.600 0.041 0.000 1.165 205 E CA 0.881 57.306 56.400 0.041 0.000 0.726 205 E CB -1.063 28.653 29.700 0.027 0.000 1.271 205 E HN 1.183 nan 8.360 nan 0.000 0.397 206 G N 0.402 109.244 108.800 0.069 0.000 2.189 206 G HA2 -0.421 3.528 3.960 -0.018 0.000 0.267 206 G HA3 -0.421 3.528 3.960 -0.018 0.000 0.267 206 G C 0.229 175.200 174.900 0.118 0.000 0.975 206 G CA 0.931 46.070 45.100 0.065 0.000 0.644 206 G HN 0.406 nan 8.290 nan 0.000 0.537 207 K N 0.604 121.063 120.400 0.097 0.000 2.159 207 K HA 0.744 5.053 4.320 -0.018 0.000 0.266 207 K C 0.468 177.030 176.600 -0.064 0.000 0.975 207 K CA -0.151 56.148 56.287 0.020 0.000 0.865 207 K CB 1.200 33.682 32.500 -0.029 0.000 1.087 207 K HN 0.606 nan 8.250 nan 0.000 0.446 208 A N 3.585 126.250 122.820 -0.258 0.000 2.454 208 A HA 0.411 4.720 4.320 -0.018 0.000 0.260 208 A C -0.278 177.042 177.584 -0.440 0.000 1.106 208 A CA -0.361 51.272 52.037 -0.674 0.000 0.780 208 A CB -0.052 18.317 19.000 -1.052 0.000 1.044 208 A HN 0.674 nan 8.150 nan 0.000 0.498 209 V N 0.961 120.746 119.914 -0.215 0.000 3.049 209 V HA 0.716 4.825 4.120 -0.018 0.000 0.309 209 V C -0.757 175.447 176.094 0.182 0.000 1.148 209 V CA -0.838 61.473 62.300 0.019 0.000 0.990 209 V CB 1.302 33.148 31.823 0.038 0.000 1.039 209 V HN 0.970 nan 8.190 nan 0.000 0.430 210 H N 0.371 119.601 119.070 0.267 0.000 2.731 210 H HA 0.703 5.251 4.556 -0.015 0.000 0.368 210 H C -0.566 174.875 175.328 0.188 0.000 1.168 210 H CA -0.917 55.238 56.048 0.178 0.000 1.181 210 H CB 2.289 32.038 29.762 -0.023 0.000 1.743 210 H HN 0.802 nan 8.280 nan 0.000 0.547 211 V N 2.035 122.154 119.914 0.340 0.000 2.763 211 V HA 0.008 4.117 4.120 -0.018 0.000 0.306 211 V C -0.101 176.124 176.094 0.218 0.000 1.059 211 V CA 0.337 62.790 62.300 0.256 0.000 1.138 211 V CB 0.953 32.930 31.823 0.257 0.000 0.940 211 V HN 0.735 nan 8.190 nan 0.000 0.489 212 S N 7.165 122.975 115.700 0.184 0.000 2.584 212 S HA 0.493 4.952 4.470 -0.018 0.000 0.273 212 S C -2.269 172.427 174.600 0.160 0.000 1.311 212 S CA -0.661 57.629 58.200 0.150 0.000 1.034 212 S CB 1.141 64.409 63.200 0.112 0.000 0.939 212 S HN 0.845 nan 8.310 nan 0.000 0.513 213 P HA 0.507 nan 4.420 nan 0.000 0.272 213 P C -0.226 177.130 177.300 0.094 0.000 1.223 213 P CA -0.255 62.896 63.100 0.084 0.000 0.784 213 P CB 0.530 32.258 31.700 0.046 0.000 0.923 214 G N -0.348 108.499 108.800 0.077 0.000 2.646 214 G HA2 0.555 4.504 3.960 -0.018 0.000 0.291 214 G HA3 0.555 4.504 3.960 -0.018 0.000 0.291 214 G C -1.465 173.441 174.900 0.009 0.000 1.445 214 G CA -0.507 44.642 45.100 0.081 0.000 0.814 214 G HN 0.536 nan 8.290 nan 0.000 0.495 215 A N 0.208 123.023 122.820 -0.008 0.000 2.511 215 A HA 0.541 4.850 4.320 -0.018 0.000 0.242 215 A C 1.423 178.967 177.584 -0.066 0.000 1.069 215 A CA 0.448 52.459 52.037 -0.042 0.000 0.763 215 A CB -0.398 18.573 19.000 -0.048 0.000 1.001 215 A HN 1.753 nan 8.150 nan 0.000 0.498 216 L N 0.401 121.551 121.223 -0.122 0.000 3.976 216 L HA -0.328 4.001 4.340 -0.018 0.000 0.418 216 L C 1.164 177.832 176.870 -0.337 0.000 1.177 216 L CA 0.682 55.399 54.840 -0.205 0.000 0.968 216 L CB -1.802 40.195 42.059 -0.103 0.000 1.933 216 L HN 1.003 nan 8.230 nan 0.000 0.976 217 D N 0.184 120.339 120.400 -0.408 0.000 2.144 217 D HA -0.135 4.494 4.640 -0.018 0.000 0.200 217 D C 1.969 177.829 176.300 -0.733 0.000 0.978 217 D CA 1.402 54.872 54.000 -0.884 0.000 0.833 217 D CB -0.073 40.350 40.800 -0.627 0.000 0.961 217 D HN 0.447 nan 8.370 nan 0.000 0.470 218 A N 0.848 123.406 122.820 -0.437 0.000 1.908 218 A HA -0.223 4.086 4.320 -0.018 0.000 0.218 218 A C 2.095 179.470 177.584 -0.347 0.000 1.181 218 A CA 1.934 53.799 52.037 -0.286 0.000 0.627 218 A CB -0.697 18.205 19.000 -0.164 0.000 0.818 218 A HN 0.210 nan 8.150 nan 0.000 0.445 219 E N -0.518 119.281 120.200 -0.668 0.000 2.274 219 E HA 0.146 4.485 4.350 -0.018 0.000 0.194 219 E C 1.778 178.250 176.600 -0.213 0.000 0.996 219 E CA 1.162 57.152 56.400 -0.684 0.000 0.840 219 E CB -0.171 29.038 29.700 -0.819 0.000 0.772 219 E HN 0.612 nan 8.360 nan 0.000 0.491 220 A N -0.675 122.020 122.820 -0.209 0.000 2.074 220 A HA 0.158 4.467 4.320 -0.018 0.000 0.200 220 A C 0.786 178.461 177.584 0.153 0.000 1.335 220 A CA 0.355 52.395 52.037 0.005 0.000 0.922 220 A CB 0.126 19.182 19.000 0.094 0.000 0.972 220 A HN 0.364 nan 8.150 nan 0.000 0.475 221 Y N -4.161 116.162 120.300 0.038 0.000 3.022 221 Y HA 0.452 4.991 4.550 -0.019 0.000 0.275 221 Y C 0.934 176.863 175.900 0.048 0.000 1.071 221 Y CA -0.335 57.803 58.100 0.065 0.000 1.276 221 Y CB -0.396 38.105 38.460 0.069 0.000 1.325 221 Y HN 0.005 nan 8.280 nan 0.000 0.594 222 G N 0.914 109.628 108.800 -0.144 0.000 3.189 222 G HA2 0.349 4.298 3.960 -0.018 0.000 0.225 222 G HA3 0.349 4.298 3.960 -0.018 0.000 0.225 222 G C -0.160 174.718 174.900 -0.036 0.000 1.159 222 G CA 0.121 45.164 45.100 -0.095 0.000 0.763 222 G HN 0.115 nan 8.290 nan 0.000 0.549 223 V N 0.458 120.364 119.914 -0.013 0.000 2.607 223 V HA 0.437 4.546 4.120 -0.018 0.000 0.289 223 V C -0.216 175.812 176.094 -0.110 0.000 1.053 223 V CA -0.431 61.819 62.300 -0.083 0.000 0.996 223 V CB 1.501 33.220 31.823 -0.174 0.000 0.995 223 V HN 0.125 nan 8.190 nan 0.000 0.476 224 K N 2.159 122.456 120.400 -0.172 0.000 2.318 224 K HA 0.833 5.142 4.320 -0.018 0.000 0.249 224 K C -0.559 175.935 176.600 -0.177 0.000 0.942 224 K CA -0.305 55.879 56.287 -0.171 0.000 0.808 224 K CB 2.036 34.358 32.500 -0.298 0.000 1.189 224 K HN 0.733 nan 8.250 nan 0.000 0.428 225 S N -0.217 115.441 115.700 -0.069 0.000 2.611 225 S HA 0.577 5.036 4.470 -0.018 0.000 0.268 225 S C -1.306 173.356 174.600 0.104 0.000 1.156 225 S CA -0.708 57.442 58.200 -0.083 0.000 0.817 225 S CB 0.806 63.906 63.200 -0.167 0.000 1.122 225 S HN 0.689 nan 8.310 nan 0.000 0.466 226 T N 0.387 114.987 114.554 0.077 0.000 2.927 226 T HA 0.527 4.866 4.350 -0.018 0.000 0.281 226 T C 1.278 176.059 174.700 0.134 0.000 0.998 226 T CA -0.526 61.664 62.100 0.149 0.000 1.019 226 T CB 0.826 69.720 68.868 0.043 0.000 1.061 226 T HN 0.483 nan 8.240 nan 0.000 0.518 227 I N 0.666 121.324 120.570 0.146 0.000 2.454 227 I HA -0.050 4.109 4.170 -0.018 0.000 0.254 227 I C 2.283 178.484 176.117 0.141 0.000 1.156 227 I CA 1.435 62.823 61.300 0.146 0.000 1.433 227 I CB -0.653 37.448 38.000 0.169 0.000 1.082 227 I HN 0.825 nan 8.210 nan 0.000 0.432 228 E N -0.057 120.119 120.200 -0.040 0.000 2.046 228 E HA -0.211 4.128 4.350 -0.018 0.000 0.190 228 E C 1.712 178.366 176.600 0.090 0.000 0.982 228 E CA 1.392 57.762 56.400 -0.050 0.000 0.800 228 E CB -0.132 29.419 29.700 -0.248 0.000 0.756 228 E HN 0.464 nan 8.360 nan 0.000 0.449 229 D N 0.083 120.510 120.400 0.046 0.000 2.144 229 D HA -0.125 4.504 4.640 -0.018 0.000 0.199 229 D C 1.820 178.216 176.300 0.160 0.000 0.984 229 D CA 0.923 54.954 54.000 0.051 0.000 0.834 229 D CB 0.014 40.773 40.800 -0.068 0.000 0.955 229 D HN 0.074 nan 8.370 nan 0.000 0.465 230 M N 0.206 119.920 119.600 0.190 0.000 2.175 230 M HA 0.018 4.487 4.480 -0.018 0.000 0.264 230 M C 2.229 178.705 176.300 0.293 0.000 1.063 230 M CA 0.660 56.140 55.300 0.300 0.000 1.119 230 M CB -1.053 31.706 32.600 0.264 0.000 1.377 230 M HN -0.023 nan 8.290 nan 0.000 0.415 231 A N -0.081 122.887 122.820 0.246 0.000 1.902 231 A HA -0.192 4.117 4.320 -0.018 0.000 0.217 231 A C 2.390 180.049 177.584 0.125 0.000 1.181 231 A CA 1.841 53.989 52.037 0.185 0.000 0.623 231 A CB -0.696 18.451 19.000 0.246 0.000 0.818 231 A HN 0.461 nan 8.150 nan 0.000 0.443 232 R N -1.371 119.225 120.500 0.160 0.000 2.075 232 R HA -0.164 4.165 4.340 -0.018 0.000 0.232 232 R C 2.160 178.571 176.300 0.185 0.000 1.126 232 R CA 1.485 57.661 56.100 0.127 0.000 0.963 232 R CB -0.390 29.984 30.300 0.124 0.000 0.858 232 R HN 0.839 nan 8.270 nan 0.000 0.435 233 W N 0.456 121.783 121.300 0.045 0.000 2.338 233 W HA -0.210 4.439 4.660 -0.017 0.000 0.304 233 W C 1.405 177.881 176.519 -0.072 0.000 1.212 233 W CA 1.113 58.487 57.345 0.048 0.000 1.264 233 W CB -0.047 29.500 29.460 0.145 0.000 1.142 233 W HN -0.031 nan 8.180 nan 0.000 0.512 234 V N 1.389 121.272 119.914 -0.052 0.000 2.358 234 V HA -0.340 3.769 4.120 -0.018 0.000 0.246 234 V C 2.396 178.165 176.094 -0.541 0.000 1.047 234 V CA 2.299 64.344 62.300 -0.425 0.000 1.035 234 V CB -0.981 30.710 31.823 -0.221 0.000 0.658 234 V HN 0.248 nan 8.190 nan 0.000 0.452 235 Q N -0.265 119.364 119.800 -0.284 0.000 2.096 235 Q HA -0.195 4.134 4.340 -0.018 0.000 0.204 235 Q C 2.462 178.280 176.000 -0.304 0.000 0.982 235 Q CA 2.014 57.657 55.803 -0.267 0.000 0.850 235 Q CB -0.288 28.364 28.738 -0.142 0.000 0.901 235 Q HN 0.604 nan 8.270 nan 0.000 0.422 236 S N 0.842 116.387 115.700 -0.257 0.000 2.382 236 S HA -0.098 4.361 4.470 -0.018 0.000 0.228 236 S C 1.534 175.894 174.600 -0.401 0.000 1.027 236 S CA 1.002 59.063 58.200 -0.232 0.000 0.991 236 S CB -0.191 62.962 63.200 -0.079 0.000 0.823 236 S HN 0.385 nan 8.310 nan 0.000 0.469 237 N N 1.095 119.380 118.700 -0.691 0.000 2.354 237 N HA 0.121 4.850 4.740 -0.018 0.000 0.179 237 N C 1.643 176.660 175.510 -0.822 0.000 1.021 237 N CA 0.496 53.041 53.050 -0.842 0.000 0.887 237 N CB -0.156 37.588 38.487 -1.238 0.000 0.974 237 N HN 0.322 nan 8.380 nan 0.000 0.437 238 L N 0.632 121.330 121.223 -0.875 0.000 2.056 238 L HA -0.058 4.271 4.340 -0.018 0.000 0.207 238 L C 0.503 177.183 176.870 -0.317 0.000 1.078 238 L CA 1.229 55.720 54.840 -0.582 0.000 0.749 238 L CB 0.096 41.864 42.059 -0.484 0.000 0.901 238 L HN -0.047 nan 8.230 nan 0.000 0.433 239 K N -0.544 119.687 120.400 -0.282 0.000 2.753 239 K HA 0.192 4.501 4.320 -0.018 0.000 0.185 239 K C -1.850 174.655 176.600 -0.158 0.000 1.071 239 K CA -1.194 54.982 56.287 -0.185 0.000 0.999 239 K CB 1.345 33.753 32.500 -0.153 0.000 1.244 239 K HN -0.102 nan 8.250 nan 0.000 0.594 240 P HA -0.160 nan 4.420 nan 0.000 0.222 240 P C 1.010 178.266 177.300 -0.073 0.000 1.147 240 P CA 0.922 63.956 63.100 -0.110 0.000 0.790 240 P CB 0.275 31.917 31.700 -0.097 0.000 0.780 241 L N -0.253 120.928 121.223 -0.071 0.000 2.265 241 L HA -0.128 4.201 4.340 -0.018 0.000 0.215 241 L C 1.756 178.598 176.870 -0.047 0.000 1.117 241 L CA 1.289 56.097 54.840 -0.053 0.000 0.782 241 L CB -0.986 41.041 42.059 -0.053 0.000 0.914 241 L HN -0.082 nan 8.230 nan 0.000 0.441 242 D N 0.043 120.410 120.400 -0.055 0.000 2.347 242 D HA 0.093 4.722 4.640 -0.018 0.000 0.215 242 D C 0.808 177.088 176.300 -0.033 0.000 0.976 242 D CA 0.570 54.542 54.000 -0.046 0.000 0.884 242 D CB 0.080 40.847 40.800 -0.055 0.000 0.915 242 D HN 0.240 nan 8.370 nan 0.000 0.526 243 I N 1.950 122.502 120.570 -0.030 0.000 2.452 243 I HA -0.004 4.155 4.170 -0.018 0.000 0.287 243 I C 1.278 177.390 176.117 -0.009 0.000 1.079 243 I CA -0.347 60.945 61.300 -0.013 0.000 1.387 243 I CB 0.869 38.866 38.000 -0.005 0.000 1.404 243 I HN -0.141 nan 8.210 nan 0.000 0.522 244 N N 4.571 123.268 118.700 -0.005 0.000 2.188 244 N HA -0.099 4.630 4.740 -0.018 0.000 0.184 244 N C 0.194 175.702 175.510 -0.003 0.000 1.018 244 N CA 0.839 53.886 53.050 -0.006 0.000 0.858 244 N CB -0.093 38.391 38.487 -0.005 0.000 0.989 244 N HN 0.552 nan 8.380 nan 0.000 0.426 245 E N 1.273 121.475 120.200 0.003 0.000 2.328 245 E HA 0.137 4.476 4.350 -0.018 0.000 0.265 245 E C 1.228 177.830 176.600 0.004 0.000 1.057 245 E CA 0.099 56.501 56.400 0.004 0.000 0.916 245 E CB 0.413 30.118 29.700 0.009 0.000 0.993 245 E HN 0.294 nan 8.360 nan 0.000 0.446 246 K N 2.591 122.992 120.400 0.001 0.000 2.009 246 K HA -0.206 4.103 4.320 -0.018 0.000 0.210 246 K C 2.066 178.670 176.600 0.007 0.000 1.049 246 K CA 2.326 58.614 56.287 0.002 0.000 0.929 246 K CB -1.694 30.805 32.500 -0.000 0.000 0.714 246 K HN 0.703 nan 8.250 nan 0.000 0.440 247 T N -0.366 114.193 114.554 0.008 0.000 2.759 247 T HA -0.137 4.202 4.350 -0.018 0.000 0.269 247 T C 1.989 176.704 174.700 0.024 0.000 1.042 247 T CA 1.475 63.583 62.100 0.013 0.000 1.140 247 T CB -0.301 68.570 68.868 0.006 0.000 0.864 247 T HN 0.228 nan 8.240 nan 0.000 0.455 248 L N 1.294 122.533 121.223 0.026 0.000 2.072 248 L HA 0.082 4.411 4.340 -0.018 0.000 0.205 248 L C 2.846 179.742 176.870 0.043 0.000 1.079 248 L CA 1.849 56.716 54.840 0.046 0.000 0.752 248 L CB -1.102 40.989 42.059 0.053 0.000 0.906 248 L HN 0.414 nan 8.230 nan 0.000 0.436 249 Q N -0.941 118.873 119.800 0.023 0.000 2.096 249 Q HA -0.307 4.022 4.340 -0.018 0.000 0.204 249 Q C 2.287 178.293 176.000 0.010 0.000 0.982 249 Q CA 2.254 58.061 55.803 0.006 0.000 0.850 249 Q CB -0.190 28.545 28.738 -0.005 0.000 0.901 249 Q HN 0.707 nan 8.270 nan 0.000 0.422 250 Q N -0.875 118.937 119.800 0.019 0.000 2.046 250 Q HA -0.114 4.215 4.340 -0.018 0.000 0.200 250 Q C 1.993 178.022 176.000 0.049 0.000 0.975 250 Q CA 1.428 57.246 55.803 0.026 0.000 0.836 250 Q CB -0.330 28.423 28.738 0.025 0.000 0.896 250 Q HN 0.551 nan 8.270 nan 0.000 0.428 251 G N 1.022 109.860 108.800 0.063 0.000 2.440 251 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.218 251 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.218 251 G C 1.388 176.358 174.900 0.117 0.000 1.154 251 G CA 0.938 46.096 45.100 0.096 0.000 0.767 251 G HN 0.357 nan 8.290 nan 0.000 0.552 252 I N 0.281 120.904 120.570 0.089 0.000 2.163 252 I HA -0.259 3.900 4.170 -0.018 0.000 0.243 252 I C 3.067 179.219 176.117 0.058 0.000 1.085 252 I CA 1.413 62.753 61.300 0.068 0.000 1.347 252 I CB -0.326 37.662 38.000 -0.020 0.000 1.044 252 I HN 0.255 nan 8.210 nan 0.000 0.408 253 Q N 0.421 120.240 119.800 0.031 0.000 2.096 253 Q HA -0.194 4.135 4.340 -0.018 0.000 0.204 253 Q C 2.373 178.410 176.000 0.062 0.000 0.982 253 Q CA 1.410 57.225 55.803 0.021 0.000 0.850 253 Q CB -0.171 28.567 28.738 0.001 0.000 0.901 253 Q HN 0.542 nan 8.270 nan 0.000 0.422 254 L N -0.037 121.246 121.223 0.101 0.000 2.141 254 L HA -0.134 4.195 4.340 -0.018 0.000 0.209 254 L C 2.423 179.447 176.870 0.256 0.000 1.094 254 L CA 0.788 55.725 54.840 0.162 0.000 0.763 254 L CB -0.550 41.609 42.059 0.168 0.000 0.908 254 L HN 0.209 nan 8.230 nan 0.000 0.437 255 A N -0.782 122.183 122.820 0.241 0.000 2.067 255 A HA -0.183 4.126 4.320 -0.018 0.000 0.219 255 A C 2.068 179.872 177.584 0.367 0.000 1.158 255 A CA 1.154 53.382 52.037 0.318 0.000 0.661 255 A CB -0.251 18.963 19.000 0.356 0.000 0.801 255 A HN 0.472 nan 8.150 nan 0.000 0.452 256 Q N -0.023 119.918 119.800 0.234 0.000 2.280 256 Q HA 0.186 4.515 4.340 -0.018 0.000 0.201 256 Q C -0.123 175.909 176.000 0.054 0.000 0.890 256 Q CA -0.328 55.559 55.803 0.140 0.000 0.947 256 Q CB 0.374 29.116 28.738 0.006 0.000 1.081 256 Q HN 0.528 nan 8.270 nan 0.000 0.502 257 S N 0.700 116.420 115.700 0.034 0.000 2.593 257 S HA 0.244 4.703 4.470 -0.018 0.000 0.269 257 S C 0.034 174.457 174.600 -0.295 0.000 1.334 257 S CA -0.212 57.860 58.200 -0.212 0.000 1.015 257 S CB 0.615 63.565 63.200 -0.417 0.000 0.912 257 S HN 0.233 nan 8.310 nan 0.000 0.541 258 R N 1.253 121.538 120.500 -0.359 0.000 2.204 258 R HA 0.246 4.575 4.340 -0.018 0.000 0.341 258 R C -0.341 175.763 176.300 -0.327 0.000 1.035 258 R CA -0.142 55.844 56.100 -0.191 0.000 0.887 258 R CB 0.319 30.512 30.300 -0.179 0.000 1.114 258 R HN 0.673 nan 8.270 nan 0.000 0.473 259 Y N 0.696 120.992 120.300 -0.007 0.000 2.397 259 Y HA 0.091 4.630 4.550 -0.018 0.000 0.292 259 Y C 0.159 175.736 175.900 -0.538 0.000 1.115 259 Y CA 0.498 58.428 58.100 -0.282 0.000 1.208 259 Y CB 0.443 38.754 38.460 -0.249 0.000 1.046 259 Y HN 0.457 nan 8.280 nan 0.000 0.552 260 W N -0.615 120.848 121.300 0.271 0.000 3.118 260 W HA 0.535 5.184 4.660 -0.018 0.000 0.328 260 W C -0.967 175.653 176.519 0.169 0.000 1.239 260 W CA -1.076 56.386 57.345 0.195 0.000 1.176 260 W CB 1.036 30.596 29.460 0.168 0.000 1.433 260 W HN -0.469 nan 8.180 nan 0.000 0.562 261 Q N 0.915 120.904 119.800 0.315 0.000 2.340 261 Q HA 0.705 5.034 4.340 -0.018 0.000 0.268 261 Q C -1.215 174.803 176.000 0.029 0.000 1.031 261 Q CA -0.408 55.411 55.803 0.026 0.000 0.804 261 Q CB 2.039 30.724 28.738 -0.088 0.000 1.286 261 Q HN 0.470 nan 8.270 nan 0.000 0.448 262 T N 3.253 117.776 114.554 -0.052 0.000 2.963 262 T HA 0.549 4.888 4.350 -0.018 0.000 0.328 262 T C 0.208 174.860 174.700 -0.080 0.000 1.048 262 T CA 0.162 62.245 62.100 -0.030 0.000 1.033 262 T CB 0.988 69.864 68.868 0.012 0.000 1.010 262 T HN 1.023 nan 8.240 nan 0.000 0.469 263 G N 3.736 112.485 108.800 -0.085 0.000 2.557 263 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.292 263 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.292 263 G C 0.366 175.181 174.900 -0.142 0.000 1.162 263 G CA 0.461 45.509 45.100 -0.088 0.000 0.964 263 G HN 0.599 nan 8.290 nan 0.000 0.541 264 D N 1.226 121.552 120.400 -0.123 0.000 2.349 264 D HA 0.254 4.883 4.640 -0.018 0.000 0.214 264 D C 1.241 177.439 176.300 -0.169 0.000 1.063 264 D CA 1.063 54.987 54.000 -0.127 0.000 0.847 264 D CB 0.244 41.008 40.800 -0.061 0.000 0.933 264 D HN 0.555 nan 8.370 nan 0.000 0.513 265 M N -0.751 118.739 119.600 -0.183 0.000 2.578 265 M HA 0.500 4.969 4.480 -0.018 0.000 0.321 265 M C -1.423 174.735 176.300 -0.236 0.000 1.182 265 M CA -0.779 54.474 55.300 -0.078 0.000 0.965 265 M CB 1.307 33.967 32.600 0.100 0.000 1.694 265 M HN -0.275 nan 8.290 nan 0.000 0.461 266 Y N 0.308 120.716 120.300 0.179 0.000 2.429 266 Y HA 0.630 5.169 4.550 -0.018 0.000 0.342 266 Y C -0.448 175.609 175.900 0.262 0.000 1.004 266 Y CA -0.543 57.674 58.100 0.196 0.000 1.075 266 Y CB 1.876 40.418 38.460 0.136 0.000 1.214 266 Y HN 0.717 nan 8.280 nan 0.000 0.455 267 Q N 1.728 121.806 119.800 0.464 0.000 2.303 267 Q HA 0.586 4.915 4.340 -0.018 0.000 0.257 267 Q C -0.095 176.200 176.000 0.492 0.000 0.941 267 Q CA -0.267 55.811 55.803 0.457 0.000 0.931 267 Q CB 1.289 30.316 28.738 0.482 0.000 1.215 267 Q HN 0.893 nan 8.270 nan 0.000 0.437 268 G N 2.771 111.829 108.800 0.430 0.000 2.782 268 G HA2 0.501 4.450 3.960 -0.018 0.000 0.201 268 G HA3 0.501 4.450 3.960 -0.018 0.000 0.201 268 G C -0.959 174.100 174.900 0.266 0.000 1.374 268 G CA -0.799 44.582 45.100 0.467 0.000 1.039 268 G HN 0.579 nan 8.290 nan 0.000 0.576 269 L N 1.136 122.483 121.223 0.206 0.000 2.272 269 L HA 0.472 4.801 4.340 -0.018 0.000 0.284 269 L C 1.280 178.184 176.870 0.057 0.000 1.045 269 L CA 0.401 55.231 54.840 -0.016 0.000 0.842 269 L CB 0.538 42.577 42.059 -0.034 0.000 1.224 269 L HN 1.052 nan 8.230 nan 0.000 0.430 270 G N 2.237 111.047 108.800 0.017 0.000 5.045 270 G HA2 -0.295 3.654 3.960 -0.018 0.000 0.229 270 G HA3 -0.295 3.654 3.960 -0.018 0.000 0.229 270 G C -0.032 174.890 174.900 0.038 0.000 1.440 270 G CA -0.249 44.852 45.100 0.002 0.000 0.936 270 G HN 0.500 nan 8.290 nan 0.000 0.690 271 W N 2.347 123.762 121.300 0.192 0.000 2.148 271 W HA 0.560 5.210 4.660 -0.018 0.000 0.347 271 W C 0.858 177.508 176.519 0.219 0.000 1.288 271 W CA 0.043 57.492 57.345 0.173 0.000 1.252 271 W CB 0.359 29.887 29.460 0.114 0.000 1.156 271 W HN 0.372 nan 8.180 nan 0.000 0.580 272 E N 1.347 121.870 120.200 0.538 0.000 2.238 272 E HA 0.529 4.868 4.350 -0.018 0.000 0.267 272 E C -0.876 176.019 176.600 0.491 0.000 0.887 272 E CA -1.108 55.586 56.400 0.490 0.000 0.769 272 E CB 1.760 31.738 29.700 0.463 0.000 1.187 272 E HN 0.163 nan 8.360 nan 0.000 0.416 273 M N 1.981 121.819 119.600 0.398 0.000 2.572 273 M HA 0.506 4.975 4.480 -0.018 0.000 0.299 273 M C -1.517 175.000 176.300 0.361 0.000 1.205 273 M CA -0.397 55.079 55.300 0.294 0.000 0.876 273 M CB 1.733 34.444 32.600 0.186 0.000 1.728 273 M HN 0.305 nan 8.290 nan 0.000 0.458 274 L N 0.448 121.849 121.223 0.297 0.000 2.409 274 L HA 0.542 4.871 4.340 -0.018 0.000 0.262 274 L C -0.800 176.241 176.870 0.285 0.000 0.992 274 L CA -0.745 54.278 54.840 0.304 0.000 0.817 274 L CB 1.932 44.083 42.059 0.152 0.000 1.350 274 L HN 0.556 nan 8.230 nan 0.000 0.411 275 D N 0.898 121.460 120.400 0.270 0.000 2.414 275 D HA -0.012 4.617 4.640 -0.018 0.000 0.242 275 D C -0.945 175.492 176.300 0.228 0.000 1.129 275 D CA 0.210 54.329 54.000 0.198 0.000 0.885 275 D CB 1.246 42.133 40.800 0.145 0.000 1.198 275 D HN 0.374 nan 8.370 nan 0.000 0.437 276 W N 4.234 125.586 121.300 0.087 0.000 2.469 276 W HA 0.286 4.935 4.660 -0.019 0.000 0.320 276 W C -2.361 174.205 176.519 0.077 0.000 1.086 276 W CA -1.875 55.538 57.345 0.112 0.000 1.211 276 W CB 1.233 30.774 29.460 0.135 0.000 1.298 276 W HN 0.220 nan 8.180 nan 0.000 0.525 277 P HA 0.160 nan 4.420 nan 0.000 0.275 277 P C -0.677 176.254 177.300 -0.615 0.000 1.228 277 P CA 0.086 62.355 63.100 -1.385 0.000 0.786 277 P CB 1.657 32.736 31.700 -1.035 0.000 0.927 278 V N -0.535 119.042 119.914 -0.560 0.000 2.769 278 V HA 0.544 4.653 4.120 -0.018 0.000 0.312 278 V C -0.440 175.460 176.094 -0.323 0.000 1.061 278 V CA -1.154 60.976 62.300 -0.284 0.000 0.931 278 V CB 1.608 33.302 31.823 -0.216 0.000 1.010 278 V HN 0.356 nan 8.190 nan 0.000 0.433 279 N N 5.172 123.664 118.700 -0.347 0.000 2.472 279 N HA 0.424 5.153 4.740 -0.018 0.000 0.277 279 N C -1.669 173.463 175.510 -0.631 0.000 1.081 279 N CA -1.731 51.050 53.050 -0.448 0.000 0.973 279 N CB 1.065 39.365 38.487 -0.312 0.000 1.105 279 N HN 0.526 nan 8.380 nan 0.000 0.470 280 P HA -0.236 nan 4.420 nan 0.000 0.214 280 P C 0.319 177.313 177.300 -0.509 0.000 1.163 280 P CA 1.593 64.096 63.100 -0.994 0.000 0.889 280 P CB 0.144 31.087 31.700 -1.263 0.000 0.790 281 D N -0.392 119.761 120.400 -0.411 0.000 2.354 281 D HA -0.127 4.502 4.640 -0.018 0.000 0.216 281 D C 1.941 178.119 176.300 -0.204 0.000 0.970 281 D CA 1.207 55.055 54.000 -0.253 0.000 0.905 281 D CB -0.930 39.741 40.800 -0.214 0.000 0.903 281 D HN 0.210 nan 8.370 nan 0.000 0.508 282 S N -0.992 114.565 115.700 -0.239 0.000 2.503 282 S HA 0.146 4.605 4.470 -0.018 0.000 0.217 282 S C 0.916 175.429 174.600 -0.146 0.000 0.999 282 S CA -0.557 57.539 58.200 -0.174 0.000 0.914 282 S CB -0.285 62.808 63.200 -0.179 0.000 0.782 282 S HN 0.219 nan 8.310 nan 0.000 0.520 292 A N 6.010 128.842 122.820 0.021 0.000 2.019 292 A HA 0.127 4.436 4.320 -0.018 0.000 0.219 292 A C 0.622 178.235 177.584 0.048 0.000 1.164 292 A CA 1.352 53.408 52.037 0.032 0.000 0.644 292 A CB 0.201 19.219 19.000 0.030 0.000 0.805 292 A HN 0.616 nan 8.150 nan 0.000 0.449 293 L N -1.987 119.267 121.223 0.051 0.000 2.614 293 L HA 0.628 4.957 4.340 -0.018 0.000 0.264 293 L C -1.397 175.516 176.870 0.071 0.000 0.940 293 L CA -0.541 54.344 54.840 0.075 0.000 0.903 293 L CB 1.806 43.918 42.059 0.089 0.000 1.306 293 L HN 0.046 nan 8.230 nan 0.000 0.410 294 A N 4.426 127.288 122.820 0.071 0.000 2.409 294 A HA 0.835 5.144 4.320 -0.018 0.000 0.300 294 A C -0.232 177.390 177.584 0.062 0.000 1.273 294 A CA -0.038 52.030 52.037 0.051 0.000 0.774 294 A CB 1.180 20.192 19.000 0.020 0.000 1.144 294 A HN 0.944 nan 8.150 nan 0.000 0.472 295 A N 3.395 126.260 122.820 0.075 0.000 2.320 295 A HA 0.723 5.032 4.320 -0.018 0.000 0.287 295 A C 0.120 177.650 177.584 -0.090 0.000 1.181 295 A CA -0.385 51.670 52.037 0.031 0.000 0.831 295 A CB 0.332 19.415 19.000 0.138 0.000 1.102 295 A HN 0.666 nan 8.150 nan 0.000 0.513 296 R N 2.569 122.980 120.500 -0.149 0.000 2.532 296 R HA 0.426 4.755 4.340 -0.018 0.000 0.297 296 R C -3.174 173.002 176.300 -0.207 0.000 0.984 296 R CA -2.096 53.919 56.100 -0.142 0.000 0.884 296 R CB 1.687 31.948 30.300 -0.066 0.000 1.182 296 R HN 0.412 nan 8.270 nan 0.000 0.442 297 P HA 0.036 nan 4.420 nan 0.000 0.269 297 P C -0.396 176.842 177.300 -0.104 0.000 1.209 297 P CA -0.257 62.730 63.100 -0.188 0.000 0.776 297 P CB 0.717 32.337 31.700 -0.133 0.000 0.876 298 V N -1.894 117.974 119.914 -0.077 0.000 2.864 298 V HA 0.920 5.029 4.120 -0.018 0.000 0.314 298 V C -0.346 175.859 176.094 0.185 0.000 1.073 298 V CA -1.258 61.074 62.300 0.053 0.000 0.956 298 V CB 1.191 33.027 31.823 0.022 0.000 1.023 298 V HN 0.415 nan 8.190 nan 0.000 0.435 299 K N 1.589 122.141 120.400 0.254 0.000 2.235 299 K HA 0.918 5.227 4.320 -0.018 0.000 0.266 299 K C 0.105 176.921 176.600 0.361 0.000 0.980 299 K CA -0.314 56.121 56.287 0.247 0.000 0.849 299 K CB 1.296 33.875 32.500 0.133 0.000 1.098 299 K HN 2.074 nan 8.250 nan 0.000 0.445 300 A N 1.965 124.968 122.820 0.305 0.000 2.462 300 A HA 0.604 4.913 4.320 -0.018 0.000 0.243 300 A C 0.032 177.552 177.584 -0.106 0.000 1.076 300 A CA -0.317 51.668 52.037 -0.087 0.000 0.773 300 A CB -0.263 18.644 19.000 -0.154 0.000 1.010 300 A HN 0.786 nan 8.150 nan 0.000 0.493 301 I N 2.773 123.204 120.570 -0.232 0.000 2.307 301 I HA 0.189 4.348 4.170 -0.018 0.000 0.287 301 I C -0.271 175.738 176.117 -0.179 0.000 1.054 301 I CA 0.039 61.262 61.300 -0.128 0.000 1.218 301 I CB 1.004 38.947 38.000 -0.095 0.000 1.398 301 I HN 0.531 nan 8.210 nan 0.000 0.475 302 T N 6.521 121.007 114.554 -0.113 0.000 2.821 302 T HA 0.408 4.747 4.350 -0.018 0.000 0.307 302 T C -1.595 173.065 174.700 -0.067 0.000 1.034 302 T CA -0.944 61.099 62.100 -0.095 0.000 0.953 302 T CB 0.894 69.725 68.868 -0.061 0.000 0.968 302 T HN 0.468 nan 8.240 nan 0.000 0.462 303 P HA 0.510 nan 4.420 nan 0.000 0.281 303 P C -3.044 174.167 177.300 -0.149 0.000 1.281 303 P CA -2.063 60.977 63.100 -0.099 0.000 0.811 303 P CB 0.072 31.729 31.700 -0.071 0.000 1.154 304 P HA 0.056 nan 4.420 nan 0.000 0.265 304 P C -0.315 176.816 177.300 -0.281 0.000 1.193 304 P CA 0.513 63.403 63.100 -0.350 0.000 0.765 304 P CB -0.055 31.291 31.700 -0.590 0.000 0.823 305 T N 5.739 120.128 114.554 -0.275 0.000 2.814 305 T HA 0.260 4.599 4.350 -0.018 0.000 0.297 305 T C -2.114 172.452 174.700 -0.222 0.000 0.956 305 T CA -1.131 60.840 62.100 -0.215 0.000 1.123 305 T CB -0.079 68.658 68.868 -0.218 0.000 0.902 305 T HN 0.266 nan 8.240 nan 0.000 0.528 306 P HA 0.226 nan 4.420 nan 0.000 0.270 306 P C -0.454 176.770 177.300 -0.127 0.000 1.223 306 P CA -0.556 62.464 63.100 -0.132 0.000 0.785 306 P CB 0.269 31.913 31.700 -0.092 0.000 0.923 307 A N 2.060 124.820 122.820 -0.100 0.000 2.592 307 A HA 0.051 4.360 4.320 -0.018 0.000 0.250 307 A C 0.133 177.660 177.584 -0.096 0.000 1.017 307 A CA 0.318 52.300 52.037 -0.091 0.000 0.794 307 A CB -0.898 18.062 19.000 -0.067 0.000 0.917 307 A HN 0.358 nan 8.150 nan 0.000 0.515 308 V N 5.842 125.690 119.914 -0.109 0.000 2.364 308 V HA 0.159 4.268 4.120 -0.018 0.000 0.272 308 V C 1.516 177.570 176.094 -0.067 0.000 1.036 308 V CA -0.368 61.877 62.300 -0.093 0.000 0.880 308 V CB 0.854 32.606 31.823 -0.118 0.000 0.991 308 V HN 1.055 nan 8.190 nan 0.000 0.460 309 R N 3.437 123.905 120.500 -0.052 0.000 2.117 309 R HA -0.110 4.219 4.340 -0.018 0.000 0.243 309 R C 1.419 177.703 176.300 -0.027 0.000 1.143 309 R CA 1.532 57.603 56.100 -0.047 0.000 0.968 309 R CB -0.081 30.193 30.300 -0.044 0.000 0.863 309 R HN 0.784 nan 8.270 nan 0.000 0.444 310 A N 1.138 123.971 122.820 0.021 0.000 3.135 310 A HA 0.244 4.553 4.320 -0.018 0.000 0.253 310 A C -0.537 177.150 177.584 0.172 0.000 1.638 310 A CA -0.005 52.103 52.037 0.120 0.000 1.295 310 A CB 0.094 19.186 19.000 0.153 0.000 1.106 310 A HN 0.055 nan 8.150 nan 0.000 0.648 311 S N -0.016 115.738 115.700 0.090 0.000 2.599 311 S HA 0.561 5.020 4.470 -0.018 0.000 0.294 311 S C -0.959 173.709 174.600 0.114 0.000 1.094 311 S CA -0.603 57.669 58.200 0.121 0.000 0.931 311 S CB 1.265 64.454 63.200 -0.017 0.000 1.093 311 S HN 0.663 nan 8.310 nan 0.000 0.488 312 W N 3.429 124.739 121.300 0.016 0.000 2.291 312 W HA 0.578 5.227 4.660 -0.019 0.000 0.312 312 W C -1.904 174.458 176.519 -0.261 0.000 1.061 312 W CA -0.516 56.787 57.345 -0.070 0.000 1.296 312 W CB 0.571 30.103 29.460 0.121 0.000 1.223 312 W HN 0.328 nan 8.180 nan 0.000 0.421 313 V N 7.508 126.988 119.914 -0.725 0.000 2.435 313 V HA 0.451 4.560 4.120 -0.018 0.000 0.290 313 V C -0.020 175.666 176.094 -0.681 0.000 1.030 313 V CA -0.329 61.511 62.300 -0.765 0.000 0.881 313 V CB 1.466 32.346 31.823 -1.572 0.000 0.983 313 V HN 0.686 nan 8.190 nan 0.000 0.445 314 H N 2.415 121.399 119.070 -0.143 0.000 2.948 314 H HA 0.898 5.443 4.556 -0.018 0.000 0.315 314 H C -1.360 174.160 175.328 0.321 0.000 1.360 314 H CA -1.284 54.772 56.048 0.014 0.000 1.125 314 H CB 2.198 31.980 29.762 0.032 0.000 1.844 314 H HN 0.429 nan 8.280 nan 0.000 0.529 315 K N 0.836 121.269 120.400 0.056 0.000 2.570 315 K HA 0.322 4.631 4.320 -0.018 0.000 0.256 315 K C -1.576 175.022 176.600 -0.002 0.000 0.939 315 K CA -0.300 55.980 56.287 -0.012 0.000 0.833 315 K CB 2.670 35.146 32.500 -0.040 0.000 1.318 315 K HN 0.813 nan 8.250 nan 0.000 0.433 316 T N 1.053 115.656 114.554 0.081 0.000 2.952 316 T HA 0.915 5.254 4.350 -0.018 0.000 0.286 316 T C -0.643 174.143 174.700 0.143 0.000 1.024 316 T CA -0.048 62.194 62.100 0.238 0.000 1.029 316 T CB 1.026 70.020 68.868 0.210 0.000 1.094 316 T HN 0.732 nan 8.240 nan 0.000 0.515 317 G N 0.370 109.265 108.800 0.159 0.000 2.667 317 G HA2 0.719 4.668 3.960 -0.018 0.000 0.294 317 G HA3 0.719 4.668 3.960 -0.018 0.000 0.294 317 G C -1.595 173.399 174.900 0.157 0.000 1.467 317 G CA -0.045 45.149 45.100 0.157 0.000 0.852 317 G HN 1.020 nan 8.290 nan 0.000 0.521 318 A N -0.061 122.852 122.820 0.154 0.000 2.609 318 A HA 1.013 5.322 4.320 -0.018 0.000 0.291 318 A C -0.041 177.643 177.584 0.167 0.000 1.096 318 A CA 0.183 52.322 52.037 0.170 0.000 0.684 318 A CB 1.624 20.691 19.000 0.110 0.000 1.282 318 A HN 2.089 nan 8.150 nan 0.000 0.412 319 T N -2.713 111.976 114.554 0.224 0.000 2.742 319 T HA 0.615 4.954 4.350 -0.018 0.000 0.282 319 T C 1.245 176.063 174.700 0.196 0.000 1.025 319 T CA 0.175 62.389 62.100 0.190 0.000 1.020 319 T CB 1.024 70.056 68.868 0.272 0.000 1.317 319 T HN 1.663 nan 8.240 nan 0.000 0.538 320 G N -0.451 108.445 108.800 0.160 0.000 2.450 320 G HA2 0.166 4.115 3.960 -0.018 0.000 0.220 320 G HA3 0.166 4.115 3.960 -0.018 0.000 0.220 320 G C 1.132 176.130 174.900 0.163 0.000 1.130 320 G CA 0.602 45.781 45.100 0.133 0.000 0.760 320 G HN 1.177 nan 8.290 nan 0.000 0.557 321 G N -1.389 107.563 108.800 0.253 0.000 3.324 321 G HA2 0.482 4.431 3.960 -0.018 0.000 0.251 321 G HA3 0.482 4.431 3.960 -0.018 0.000 0.251 321 G C -0.407 174.516 174.900 0.038 0.000 1.072 321 G CA -0.426 44.756 45.100 0.137 0.000 0.787 321 G HN 0.185 nan 8.290 nan 0.000 0.537 322 F N -0.724 119.360 119.950 0.224 0.000 2.613 322 F HA 0.694 5.210 4.527 -0.019 0.000 0.310 322 F C 0.249 176.193 175.800 0.241 0.000 1.085 322 F CA -1.087 57.086 58.000 0.288 0.000 0.945 322 F CB 2.303 41.498 39.000 0.326 0.000 1.298 322 F HN 0.030 nan 8.300 nan 0.000 0.455 323 G N 0.595 109.674 108.800 0.465 0.000 2.687 323 G HA2 0.599 4.548 3.960 -0.018 0.000 0.301 323 G HA3 0.599 4.548 3.960 -0.018 0.000 0.301 323 G C -1.600 173.475 174.900 0.293 0.000 1.416 323 G CA -0.748 44.508 45.100 0.261 0.000 1.005 323 G HN 0.783 nan 8.290 nan 0.000 0.509 324 S N 0.550 116.388 115.700 0.230 0.000 2.588 324 S HA 0.841 5.300 4.470 -0.018 0.000 0.275 324 S C -1.624 173.163 174.600 0.310 0.000 1.130 324 S CA -0.971 57.387 58.200 0.262 0.000 0.855 324 S CB 2.409 65.757 63.200 0.247 0.000 1.116 324 S HN 1.160 nan 8.310 nan 0.000 0.472 325 Y N 0.138 120.538 120.300 0.167 0.000 2.482 325 Y HA 0.643 5.182 4.550 -0.019 0.000 0.334 325 Y C -1.960 174.077 175.900 0.229 0.000 1.091 325 Y CA -0.738 57.471 58.100 0.183 0.000 1.027 325 Y CB 1.661 40.230 38.460 0.182 0.000 1.306 325 Y HN 0.806 nan 8.280 nan 0.000 0.446 326 V N 4.462 124.163 119.914 -0.354 0.000 2.760 326 V HA 0.980 5.089 4.120 -0.018 0.000 0.309 326 V C -0.934 174.938 176.094 -0.370 0.000 1.077 326 V CA -0.213 62.012 62.300 -0.124 0.000 0.910 326 V CB 1.595 33.566 31.823 0.245 0.000 1.008 326 V HN 1.004 nan 8.190 nan 0.000 0.424 327 A N 4.508 127.162 122.820 -0.277 0.000 2.574 327 A HA 1.034 5.343 4.320 -0.018 0.000 0.297 327 A C -1.373 175.931 177.584 -0.466 0.000 1.062 327 A CA -0.509 51.201 52.037 -0.545 0.000 0.686 327 A CB 1.849 20.396 19.000 -0.755 0.000 1.285 327 A HN 1.450 nan 8.150 nan 0.000 0.403 328 F N -0.996 118.502 119.950 -0.755 0.000 2.713 328 F HA 0.834 5.349 4.527 -0.019 0.000 0.311 328 F C -1.379 174.058 175.800 -0.604 0.000 1.141 328 F CA -1.231 56.401 58.000 -0.613 0.000 0.939 328 F CB 1.307 40.010 39.000 -0.496 0.000 1.325 328 F HN 0.319 nan 8.300 nan 0.000 0.453 329 I N 2.158 122.561 120.570 -0.278 0.000 2.466 329 I HA 0.313 4.472 4.170 -0.018 0.000 0.279 329 I C -2.141 173.867 176.117 -0.181 0.000 1.033 329 I CA -1.864 59.230 61.300 -0.343 0.000 1.123 329 I CB 1.907 39.544 38.000 -0.605 0.000 1.237 329 I HN 0.372 nan 8.210 nan 0.000 0.460 330 P HA -0.245 nan 4.420 nan 0.000 0.216 330 P C 1.363 178.594 177.300 -0.116 0.000 1.157 330 P CA 1.281 64.338 63.100 -0.073 0.000 0.880 330 P CB 0.246 31.916 31.700 -0.051 0.000 0.791 331 E N -0.538 119.589 120.200 -0.121 0.000 2.409 331 E HA -0.186 4.153 4.350 -0.018 0.000 0.198 331 E C 0.926 177.450 176.600 -0.126 0.000 1.024 331 E CA 0.897 57.237 56.400 -0.100 0.000 0.861 331 E CB -0.071 29.596 29.700 -0.055 0.000 0.788 331 E HN 0.055 nan 8.360 nan 0.000 0.521 332 K N 0.307 120.595 120.400 -0.186 0.000 2.402 332 K HA 0.060 4.369 4.320 -0.018 0.000 0.204 332 K C -0.141 176.346 176.600 -0.189 0.000 1.056 332 K CA 0.086 56.260 56.287 -0.189 0.000 1.069 332 K CB 0.888 33.236 32.500 -0.254 0.000 0.888 332 K HN 0.018 nan 8.250 nan 0.000 0.546 333 E N 0.464 120.557 120.200 -0.177 0.000 2.476 333 E HA -0.234 4.105 4.350 -0.018 0.000 0.251 333 E C -0.449 176.049 176.600 -0.170 0.000 1.130 333 E CA 0.443 56.737 56.400 -0.177 0.000 0.736 333 E CB -2.027 27.564 29.700 -0.182 0.000 1.298 333 E HN 0.115 nan 8.360 nan 0.000 0.400 334 L N -0.450 120.675 121.223 -0.163 0.000 2.346 334 L HA 0.799 5.128 4.340 -0.018 0.000 0.276 334 L C 0.439 177.240 176.870 -0.115 0.000 1.006 334 L CA 0.340 55.109 54.840 -0.117 0.000 0.817 334 L CB 1.999 43.974 42.059 -0.140 0.000 1.272 334 L HN 0.140 nan 8.230 nan 0.000 0.421 335 G N 4.167 112.929 108.800 -0.062 0.000 2.623 335 G HA2 0.617 4.566 3.960 -0.018 0.000 0.290 335 G HA3 0.617 4.566 3.960 -0.018 0.000 0.290 335 G C -2.188 172.708 174.900 -0.006 0.000 1.437 335 G CA -0.420 44.644 45.100 -0.060 0.000 0.798 335 G HN 0.787 nan 8.290 nan 0.000 0.488 336 I N -0.534 120.042 120.570 0.009 0.000 2.918 336 I HA 0.704 4.863 4.170 -0.018 0.000 0.301 336 I C -1.450 174.740 176.117 0.121 0.000 1.312 336 I CA -1.012 60.340 61.300 0.086 0.000 1.007 336 I CB 2.370 40.441 38.000 0.117 0.000 1.281 336 I HN 0.428 nan 8.210 nan 0.000 0.440 337 V N 6.654 126.672 119.914 0.174 0.000 2.686 337 V HA 0.532 4.641 4.120 -0.018 0.000 0.306 337 V C -0.692 175.534 176.094 0.221 0.000 1.065 337 V CA -0.437 61.982 62.300 0.198 0.000 0.894 337 V CB 1.941 33.888 31.823 0.206 0.000 1.004 337 V HN 0.636 nan 8.190 nan 0.000 0.424 338 M N 6.078 125.821 119.600 0.239 0.000 2.151 338 M HA 0.629 5.098 4.480 -0.018 0.000 0.290 338 M C -1.405 174.999 176.300 0.173 0.000 0.965 338 M CA -0.172 55.266 55.300 0.230 0.000 0.930 338 M CB 2.029 34.811 32.600 0.302 0.000 1.560 338 M HN 0.375 nan 8.290 nan 0.000 0.438 339 L N 2.770 123.996 121.223 0.005 0.000 2.362 339 L HA 1.005 5.334 4.340 -0.018 0.000 0.275 339 L C -0.477 176.282 176.870 -0.185 0.000 0.998 339 L CA -0.721 53.996 54.840 -0.205 0.000 0.820 339 L CB 1.936 43.540 42.059 -0.759 0.000 1.270 339 L HN 0.813 nan 8.230 nan 0.000 0.415 340 A N 1.822 124.788 122.820 0.244 0.000 2.475 340 A HA 0.607 4.916 4.320 -0.018 0.000 0.301 340 A C -0.612 177.356 177.584 0.640 0.000 1.059 340 A CA -0.757 51.553 52.037 0.455 0.000 0.710 340 A CB 1.343 20.590 19.000 0.411 0.000 1.288 340 A HN 0.751 nan 8.150 nan 0.000 0.408 341 N N 1.185 120.175 118.700 0.483 0.000 2.758 341 N HA 0.219 4.948 4.740 -0.018 0.000 0.293 341 N C -0.574 174.915 175.510 -0.034 0.000 1.273 341 N CA -0.133 52.867 53.050 -0.084 0.000 1.022 341 N CB 0.267 38.611 38.487 -0.239 0.000 1.334 341 N HN 0.592 nan 8.380 nan 0.000 0.519 342 K N 0.269 120.757 120.400 0.147 0.000 2.561 342 K HA 0.196 4.505 4.320 -0.018 0.000 0.254 342 K C -1.710 175.078 176.600 0.312 0.000 0.942 342 K CA -0.645 55.755 56.287 0.188 0.000 0.818 342 K CB 1.202 33.811 32.500 0.182 0.000 1.306 342 K HN 0.017 nan 8.250 nan 0.000 0.435 343 N N 4.230 123.074 118.700 0.240 0.000 2.415 343 N HA 0.120 4.849 4.740 -0.018 0.000 0.250 343 N C -1.395 174.242 175.510 0.211 0.000 1.127 343 N CA -0.029 53.146 53.050 0.209 0.000 0.945 343 N CB -0.020 38.558 38.487 0.151 0.000 1.196 343 N HN 0.463 nan 8.380 nan 0.000 0.499 344 Y N 1.449 121.800 120.300 0.085 0.000 2.534 344 Y HA 0.752 5.291 4.550 -0.019 0.000 0.329 344 Y C -2.425 173.503 175.900 0.046 0.000 1.154 344 Y CA -3.096 55.037 58.100 0.055 0.000 1.192 344 Y CB -0.127 38.360 38.460 0.045 0.000 1.275 344 Y HN 0.303 nan 8.280 nan 0.000 0.491 345 P HA -0.057 nan 4.420 nan 0.000 0.260 345 P C 0.035 177.230 177.300 -0.175 0.000 1.172 345 P CA 0.619 63.687 63.100 -0.054 0.000 0.760 345 P CB 0.623 32.342 31.700 0.032 0.000 0.773 346 N N 5.621 124.222 118.700 -0.166 0.000 2.137 346 N HA -0.155 4.574 4.740 -0.018 0.000 0.190 346 N C -0.925 174.496 175.510 -0.149 0.000 1.017 346 N CA 1.927 54.868 53.050 -0.182 0.000 0.859 346 N CB -1.253 37.163 38.487 -0.118 0.000 1.002 346 N HN 0.345 nan 8.380 nan 0.000 0.428 347 P HA -0.074 nan 4.420 nan 0.000 0.216 347 P C 0.890 178.168 177.300 -0.035 0.000 1.150 347 P CA 1.756 64.820 63.100 -0.060 0.000 0.837 347 P CB -0.202 31.477 31.700 -0.037 0.000 0.786 348 A N -0.250 122.579 122.820 0.014 0.000 1.969 348 A HA -0.193 4.116 4.320 -0.018 0.000 0.218 348 A C 2.173 179.833 177.584 0.127 0.000 1.169 348 A CA 1.321 53.420 52.037 0.103 0.000 0.635 348 A CB -0.879 18.258 19.000 0.229 0.000 0.810 348 A HN 0.103 nan 8.150 nan 0.000 0.445 349 R N -0.639 119.871 120.500 0.016 0.000 2.066 349 R HA -0.058 4.271 4.340 -0.018 0.000 0.232 349 R C 1.994 178.167 176.300 -0.213 0.000 1.131 349 R CA 1.479 57.550 56.100 -0.047 0.000 0.955 349 R CB -0.690 29.447 30.300 -0.271 0.000 0.851 349 R HN 0.353 nan 8.270 nan 0.000 0.432 350 V N 1.836 121.536 119.914 -0.357 0.000 2.343 350 V HA -0.221 3.888 4.120 -0.018 0.000 0.247 350 V C 1.635 177.770 176.094 0.068 0.000 1.051 350 V CA 1.862 64.014 62.300 -0.247 0.000 1.036 350 V CB -0.477 31.261 31.823 -0.143 0.000 0.654 350 V HN 0.244 nan 8.190 nan 0.000 0.451 351 D N 0.447 120.874 120.400 0.046 0.000 2.144 351 D HA -0.127 4.502 4.640 -0.018 0.000 0.199 351 D C 2.222 178.642 176.300 0.199 0.000 0.984 351 D CA 1.671 55.740 54.000 0.115 0.000 0.834 351 D CB -0.224 40.611 40.800 0.057 0.000 0.955 351 D HN 0.450 nan 8.370 nan 0.000 0.465 352 A N 0.949 123.863 122.820 0.157 0.000 1.898 352 A HA 0.004 4.314 4.320 -0.018 0.000 0.216 352 A C 2.317 180.034 177.584 0.222 0.000 1.181 352 A CA 2.054 54.184 52.037 0.155 0.000 0.620 352 A CB -0.659 18.410 19.000 0.115 0.000 0.819 352 A HN 0.227 nan 8.150 nan 0.000 0.442 353 A N -1.679 121.327 122.820 0.310 0.000 1.902 353 A HA -0.168 4.141 4.320 -0.018 0.000 0.217 353 A C 2.002 179.902 177.584 0.527 0.000 1.181 353 A CA 1.535 53.842 52.037 0.448 0.000 0.623 353 A CB -0.878 18.552 19.000 0.717 0.000 0.818 353 A HN 0.819 nan 8.150 nan 0.000 0.443 354 W N 0.361 121.899 121.300 0.397 0.000 2.381 354 W HA -0.159 4.490 4.660 -0.019 0.000 0.301 354 W C 2.313 178.966 176.519 0.223 0.000 1.205 354 W CA 1.956 59.495 57.345 0.324 0.000 1.285 354 W CB -0.177 29.317 29.460 0.057 0.000 1.133 354 W HN 0.398 nan 8.180 nan 0.000 0.521 355 Q N 0.538 120.530 119.800 0.320 0.000 2.061 355 Q HA -0.218 4.111 4.340 -0.018 0.000 0.204 355 Q C 2.027 178.016 176.000 -0.019 0.000 0.984 355 Q CA 2.740 58.629 55.803 0.143 0.000 0.846 355 Q CB -0.741 28.101 28.738 0.173 0.000 0.902 355 Q HN 0.460 nan 8.270 nan 0.000 0.421 356 I N -0.559 120.032 120.570 0.036 0.000 2.163 356 I HA -0.272 3.887 4.170 -0.018 0.000 0.240 356 I C 2.053 178.148 176.117 -0.036 0.000 1.081 356 I CA 0.960 62.256 61.300 -0.007 0.000 1.353 356 I CB -0.296 37.717 38.000 0.021 0.000 1.054 356 I HN 0.199 nan 8.210 nan 0.000 0.407 357 L N 0.325 121.551 121.223 0.005 0.000 2.093 357 L HA -0.210 4.119 4.340 -0.018 0.000 0.208 357 L C 2.336 179.145 176.870 -0.103 0.000 1.085 357 L CA 1.439 56.271 54.840 -0.013 0.000 0.755 357 L CB -0.867 41.238 42.059 0.076 0.000 0.904 357 L HN 0.347 nan 8.230 nan 0.000 0.435 358 N N 0.680 119.179 118.700 -0.335 0.000 2.104 358 N HA -0.193 4.536 4.740 -0.018 0.000 0.190 358 N C 1.810 177.203 175.510 -0.194 0.000 1.024 358 N CA 1.676 54.466 53.050 -0.434 0.000 0.853 358 N CB -0.069 37.672 38.487 -1.242 0.000 1.008 358 N HN 0.275 nan 8.380 nan 0.000 0.424 359 A N 0.078 122.792 122.820 -0.177 0.000 1.972 359 A HA -0.041 4.268 4.320 -0.018 0.000 0.219 359 A C 2.136 179.694 177.584 -0.044 0.000 1.169 359 A CA 1.064 53.049 52.037 -0.087 0.000 0.635 359 A CB -0.575 18.379 19.000 -0.077 0.000 0.810 359 A HN 0.395 nan 8.150 nan 0.000 0.446 360 L N -0.713 120.491 121.223 -0.031 0.000 2.529 360 L HA 0.034 4.363 4.340 -0.018 0.000 0.223 360 L C 1.643 178.579 176.870 0.109 0.000 1.113 360 L CA -0.100 54.760 54.840 0.032 0.000 0.861 360 L CB -0.380 41.703 42.059 0.042 0.000 1.012 360 L HN 0.604 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.833 119.800 0.055 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 361 Q CA 0.000 55.849 55.803 0.078 0.000 1.022 361 Q CB 0.000 28.838 28.738 0.167 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481