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 1sfs_1_A DATA FIRST_RESID 4 DATA SEQUENCE GIWGVDSAQV VTDQLFQcVR TELGYPKFWG RYLSEVPNVS EGLTRDEIVR DATA SEQUENCE IRNYGVKVLP IYNAFREAVG YANGQVAARN AVFHARRLGI PKNKLLFANI DATA SEQUENCE EDFFAVDAAW IAAWVETLYP TGYRPGLYAD PTKGDFAAAY cEAVSRNNQV DATA SEQUENCE AVQAVIWSAA PRPGTTKEQK APRYQPAAPP cSANVWVWQY GRDAEVcPVD DATA SEQUENCE TNLADRRLLD FLY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.968 174.900 0.113 0.000 0.946 4 G CA 0.000 45.115 45.100 0.024 0.000 0.502 5 I N 0.858 121.504 120.570 0.126 0.000 2.428 5 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 5 I C -0.268 176.087 176.117 0.396 0.000 1.019 5 I CA -0.483 60.957 61.300 0.234 0.000 1.351 5 I CB 1.506 39.621 38.000 0.191 0.000 1.412 5 I HN 0.660 nan 8.210 nan 0.000 0.513 6 W N 5.651 127.031 121.300 0.134 0.000 2.496 6 W HA 0.624 5.284 4.660 0.000 0.000 0.327 6 W C 0.010 176.341 176.519 -0.313 0.000 1.086 6 W CA 0.133 57.489 57.345 0.019 0.000 1.222 6 W CB 1.665 31.127 29.460 0.002 0.000 1.304 6 W HN 0.591 nan 8.180 nan 0.000 0.547 7 G N 2.085 110.044 108.800 -1.400 0.000 2.682 7 G HA2 0.618 4.578 3.960 -0.000 0.000 0.303 7 G HA3 0.618 4.578 3.960 -0.000 0.000 0.303 7 G C -1.619 172.174 174.900 -1.846 0.000 1.341 7 G CA -0.220 43.677 45.100 -2.006 0.000 0.784 7 G HN 1.134 nan 8.290 nan 0.000 0.497 8 V N -2.334 116.693 119.914 -1.477 0.000 3.156 8 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 8 V C -1.464 174.128 176.094 -0.837 0.000 1.234 8 V CA -0.456 61.139 62.300 -1.176 0.000 1.065 8 V CB 1.864 32.860 31.823 -1.380 0.000 1.088 8 V HN 1.242 nan 8.190 nan 0.000 0.451 9 D N -0.366 119.700 120.400 -0.556 0.000 2.602 9 D HA 0.780 5.419 4.640 -0.000 0.000 0.236 9 D C -0.912 175.390 176.300 0.004 0.000 1.209 9 D CA -0.051 53.849 54.000 -0.167 0.000 0.831 9 D CB 2.107 42.969 40.800 0.104 0.000 1.478 9 D HN 1.362 nan 8.370 nan 0.000 0.438 10 S N -0.787 115.104 115.700 0.319 0.000 2.537 10 S HA 0.630 5.100 4.470 -0.000 0.000 0.270 10 S C 0.512 175.372 174.600 0.433 0.000 1.142 10 S CA -0.506 57.906 58.200 0.353 0.000 0.870 10 S CB 1.341 64.824 63.200 0.471 0.000 1.112 10 S HN 0.897 nan 8.310 nan 0.000 0.466 11 A N 1.316 124.321 122.820 0.307 0.000 1.930 11 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 11 A C 1.203 178.884 177.584 0.162 0.000 1.175 11 A CA 1.349 53.499 52.037 0.189 0.000 0.627 11 A CB -0.785 18.216 19.000 0.001 0.000 0.815 11 A HN 0.954 nan 8.150 nan 0.000 0.443 12 Q N -0.487 119.406 119.800 0.154 0.000 2.212 12 Q HA 0.568 4.908 4.340 -0.000 0.000 0.238 12 Q C -0.653 175.410 176.000 0.105 0.000 0.955 12 Q CA -0.910 54.955 55.803 0.105 0.000 0.906 12 Q CB 1.117 29.899 28.738 0.074 0.000 1.215 12 Q HN 0.017 nan 8.270 nan 0.000 0.478 13 V N 1.637 121.579 119.914 0.047 0.000 2.788 13 V HA -0.050 4.070 4.120 -0.000 0.000 0.307 13 V C 0.144 176.192 176.094 -0.077 0.000 1.069 13 V CA -0.098 62.194 62.300 -0.012 0.000 1.173 13 V CB 0.920 32.737 31.823 -0.010 0.000 0.925 13 V HN 0.614 nan 8.190 nan 0.000 0.492 14 V N 5.757 125.536 119.914 -0.226 0.000 2.352 14 V HA 0.150 4.270 4.120 -0.000 0.000 0.253 14 V C 0.868 176.857 176.094 -0.174 0.000 1.083 14 V CA -0.094 61.973 62.300 -0.389 0.000 0.993 14 V CB 0.049 31.370 31.823 -0.836 0.000 1.111 14 V HN 1.110 nan 8.190 nan 0.000 0.490 15 T N -0.174 114.338 114.554 -0.071 0.000 2.816 15 T HA 0.182 4.532 4.350 -0.000 0.000 0.282 15 T C 0.999 175.739 174.700 0.065 0.000 0.993 15 T CA -0.168 61.932 62.100 -0.000 0.000 0.994 15 T CB 1.263 70.141 68.868 0.016 0.000 1.025 15 T HN 0.519 nan 8.240 nan 0.000 0.529 16 D N -0.288 120.180 120.400 0.113 0.000 2.149 16 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 16 D C 2.147 178.532 176.300 0.142 0.000 0.990 16 D CA 1.282 55.401 54.000 0.200 0.000 0.839 16 D CB -0.025 40.892 40.800 0.194 0.000 0.948 16 D HN 0.479 nan 8.370 nan 0.000 0.460 17 Q N -0.391 119.460 119.800 0.085 0.000 2.061 17 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 17 Q C 2.261 178.292 176.000 0.053 0.000 0.984 17 Q CA 0.792 56.629 55.803 0.056 0.000 0.846 17 Q CB -0.496 28.267 28.738 0.040 0.000 0.902 17 Q HN 0.369 nan 8.270 nan 0.000 0.421 18 L N 0.038 121.304 121.223 0.072 0.000 2.072 18 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 18 L C 2.153 179.121 176.870 0.163 0.000 1.079 18 L CA 1.405 56.313 54.840 0.114 0.000 0.752 18 L CB -0.819 41.319 42.059 0.131 0.000 0.906 18 L HN 0.113 nan 8.230 nan 0.000 0.436 19 F N 0.090 120.023 119.950 -0.028 0.000 2.095 19 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 19 F C 2.399 178.125 175.800 -0.123 0.000 1.104 19 F CA 1.865 59.810 58.000 -0.090 0.000 1.232 19 F CB -0.320 38.392 39.000 -0.479 0.000 0.987 19 F HN 0.181 nan 8.300 nan 0.000 0.475 20 Q N -0.240 119.413 119.800 -0.245 0.000 2.124 20 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 20 Q C 2.629 178.485 176.000 -0.240 0.000 0.977 20 Q CA 1.455 57.081 55.803 -0.296 0.000 0.850 20 Q CB -1.638 27.058 28.738 -0.071 0.000 0.901 20 Q HN 0.630 nan 8.270 nan 0.000 0.429 21 c N 0.112 118.634 118.600 -0.129 0.000 2.413 21 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 21 c C 2.780 176.789 174.090 -0.135 0.000 1.228 21 c CA 0.980 57.254 56.329 -0.091 0.000 1.731 21 c CB -0.928 41.567 42.510 -0.025 0.000 2.042 21 c HN 0.326 nan 8.230 nan 0.000 0.468 22 V N 1.197 121.018 119.914 -0.156 0.000 2.295 22 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 22 V C 2.751 178.686 176.094 -0.266 0.000 1.049 22 V CA 2.459 64.650 62.300 -0.182 0.000 1.024 22 V CB -0.942 30.761 31.823 -0.200 0.000 0.648 22 V HN 0.587 nan 8.190 nan 0.000 0.447 23 R N 0.358 120.547 120.500 -0.519 0.000 2.091 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 23 R C 2.370 178.505 176.300 -0.275 0.000 1.136 23 R CA 2.320 58.088 56.100 -0.553 0.000 0.959 23 R CB -0.388 29.384 30.300 -0.881 0.000 0.856 23 R HN 0.726 nan 8.270 nan 0.000 0.437 24 T N -2.499 111.922 114.554 -0.221 0.000 3.044 24 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 24 T C 1.417 176.051 174.700 -0.110 0.000 1.073 24 T CA 0.273 62.294 62.100 -0.133 0.000 1.125 24 T CB 0.249 69.056 68.868 -0.103 0.000 0.908 24 T HN 0.166 nan 8.240 nan 0.000 0.480 25 E N 0.479 120.612 120.200 -0.111 0.000 2.364 25 E HA 0.336 4.686 4.350 -0.000 0.000 0.196 25 E C 1.737 178.284 176.600 -0.088 0.000 0.990 25 E CA 0.330 56.679 56.400 -0.084 0.000 0.886 25 E CB 0.495 30.156 29.700 -0.065 0.000 0.866 25 E HN 0.492 nan 8.360 nan 0.000 0.493 26 L N -1.519 119.641 121.223 -0.104 0.000 2.678 26 L HA 0.355 4.695 4.340 -0.000 0.000 0.211 26 L C 0.993 177.672 176.870 -0.318 0.000 1.043 26 L CA 0.401 55.174 54.840 -0.112 0.000 0.881 26 L CB 1.008 43.119 42.059 0.085 0.000 1.361 26 L HN 0.102 nan 8.230 nan 0.000 0.484 27 G N -1.354 107.280 108.800 -0.277 0.000 2.341 27 G HA2 0.048 4.008 3.960 -0.000 0.000 0.293 27 G HA3 0.048 4.008 3.960 -0.000 0.000 0.293 27 G C -2.330 172.523 174.900 -0.079 0.000 1.298 27 G CA -0.700 44.170 45.100 -0.383 0.000 0.868 27 G HN -0.180 nan 8.290 nan 0.000 0.540 28 Y N 2.914 123.188 120.300 -0.044 0.000 2.454 28 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 28 Y C -1.705 174.384 175.900 0.315 0.000 0.970 28 Y CA -1.745 56.425 58.100 0.116 0.000 1.204 28 Y CB 1.614 40.123 38.460 0.082 0.000 1.122 28 Y HN 0.353 nan 8.280 nan 0.000 0.514 29 P HA 0.066 nan 4.420 nan 0.000 0.276 29 P C -0.529 176.932 177.300 0.268 0.000 1.230 29 P CA -0.310 62.879 63.100 0.148 0.000 0.776 29 P CB 1.545 33.111 31.700 -0.224 0.000 0.888 30 K N 2.102 122.589 120.400 0.145 0.000 2.361 30 K HA 0.176 4.496 4.320 -0.000 0.000 0.196 30 K C 0.727 177.502 176.600 0.291 0.000 1.039 30 K CA 0.631 57.077 56.287 0.264 0.000 1.001 30 K CB -0.382 32.299 32.500 0.301 0.000 0.795 30 K HN 0.633 nan 8.250 nan 0.000 0.495 31 F N -3.143 116.848 119.950 0.069 0.000 2.668 31 F HA 0.626 5.153 4.527 -0.000 0.000 0.309 31 F C -1.540 174.276 175.800 0.026 0.000 1.117 31 F CA -1.595 56.429 58.000 0.039 0.000 0.951 31 F CB 1.054 40.019 39.000 -0.059 0.000 1.323 31 F HN -0.193 nan 8.300 nan 0.000 0.451 32 W N 2.755 124.077 121.300 0.036 0.000 2.802 32 W HA 0.592 5.252 4.660 -0.001 0.000 0.331 32 W C -0.800 175.720 176.519 0.002 0.000 1.021 32 W CA -1.547 55.762 57.345 -0.060 0.000 1.259 32 W CB 1.999 31.446 29.460 -0.022 0.000 1.323 32 W HN 1.025 nan 8.180 nan 0.000 0.432 33 G N 5.716 114.649 108.800 0.222 0.000 2.361 33 G HA2 0.517 4.477 3.960 -0.000 0.000 0.260 33 G HA3 0.517 4.477 3.960 -0.000 0.000 0.260 33 G C -0.391 174.635 174.900 0.211 0.000 1.261 33 G CA -0.155 45.038 45.100 0.156 0.000 0.897 33 G HN 0.313 nan 8.290 nan 0.000 0.499 34 R N 0.955 121.486 120.500 0.051 0.000 2.739 34 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 34 R C -1.501 174.705 176.300 -0.156 0.000 1.010 34 R CA -0.926 55.184 56.100 0.016 0.000 0.897 34 R CB 1.477 31.843 30.300 0.109 0.000 1.236 34 R HN 0.570 nan 8.270 nan 0.000 0.466 35 Y N 1.037 121.422 120.300 0.142 0.000 2.308 35 Y HA 0.253 4.804 4.550 0.001 0.000 0.329 35 Y C 1.866 177.825 175.900 0.098 0.000 1.111 35 Y CA -0.327 57.842 58.100 0.116 0.000 1.179 35 Y CB 0.994 39.487 38.460 0.055 0.000 1.201 35 Y HN 0.426 nan 8.280 nan 0.000 0.483 36 L N 1.540 122.906 121.223 0.237 0.000 2.201 36 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 36 L C 0.563 177.433 176.870 0.000 0.000 1.105 36 L CA 0.912 55.854 54.840 0.171 0.000 0.775 36 L CB -0.245 41.984 42.059 0.284 0.000 0.913 36 L HN 0.684 nan 8.230 nan 0.000 0.440 37 S N -2.173 113.511 115.700 -0.027 0.000 2.607 37 S HA 0.391 4.861 4.470 -0.000 0.000 0.273 37 S C -0.824 173.748 174.600 -0.046 0.000 1.148 37 S CA -1.014 57.086 58.200 -0.168 0.000 0.833 37 S CB 2.235 65.157 63.200 -0.464 0.000 1.130 37 S HN -0.008 nan 8.310 nan 0.000 0.470 38 E N 0.462 120.641 120.200 -0.034 0.000 2.290 38 E HA 0.507 4.857 4.350 -0.000 0.000 0.277 38 E C -1.342 175.228 176.600 -0.049 0.000 1.035 38 E CA -0.333 56.052 56.400 -0.024 0.000 0.873 38 E CB 0.849 30.554 29.700 0.007 0.000 1.029 38 E HN 0.535 nan 8.360 nan 0.000 0.419 39 V N 7.863 127.724 119.914 -0.087 0.000 2.376 39 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 39 V C -2.223 173.822 176.094 -0.082 0.000 1.015 39 V CA -2.098 60.145 62.300 -0.095 0.000 0.834 39 V CB 1.541 33.273 31.823 -0.153 0.000 1.001 39 V HN 0.780 nan 8.190 nan 0.000 0.428 40 P HA 0.130 nan 4.420 nan 0.000 0.264 40 P C 0.470 177.738 177.300 -0.053 0.000 1.183 40 P CA 0.539 63.614 63.100 -0.041 0.000 0.763 40 P CB 0.202 31.887 31.700 -0.024 0.000 0.807 41 N N 0.666 119.336 118.700 -0.051 0.000 2.828 41 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 41 N C 0.379 175.844 175.510 -0.075 0.000 1.044 41 N CA 1.143 54.161 53.050 -0.053 0.000 0.851 41 N CB -1.414 37.047 38.487 -0.044 0.000 1.136 41 N HN 0.224 nan 8.380 nan 0.000 0.572 42 V N -2.048 117.802 119.914 -0.107 0.000 3.359 42 V HA 0.222 4.342 4.120 -0.000 0.000 0.204 42 V C 0.384 176.327 176.094 -0.252 0.000 1.410 42 V CA 1.051 63.253 62.300 -0.163 0.000 1.303 42 V CB 1.018 32.736 31.823 -0.175 0.000 1.198 42 V HN 0.406 nan 8.190 nan 0.000 0.531 43 S N -0.241 115.302 115.700 -0.262 0.000 2.541 43 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 43 S C -1.374 173.145 174.600 -0.136 0.000 1.133 43 S CA -0.721 57.279 58.200 -0.333 0.000 0.876 43 S CB 2.423 65.178 63.200 -0.742 0.000 1.105 43 S HN 0.306 nan 8.310 nan 0.000 0.470 44 E N 0.989 121.163 120.200 -0.043 0.000 2.197 44 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 44 E C 0.482 177.126 176.600 0.074 0.000 0.995 44 E CA -0.827 55.584 56.400 0.018 0.000 0.808 44 E CB 1.404 31.123 29.700 0.032 0.000 1.093 44 E HN 0.792 nan 8.360 nan 0.000 0.394 45 G N 2.703 111.538 108.800 0.058 0.000 2.569 45 G HA2 0.230 4.190 3.960 -0.000 0.000 0.249 45 G HA3 0.230 4.190 3.960 -0.000 0.000 0.249 45 G C 0.065 175.014 174.900 0.082 0.000 1.216 45 G CA -0.588 44.561 45.100 0.081 0.000 0.845 45 G HN 0.386 nan 8.290 nan 0.000 0.568 46 L N 0.470 121.749 121.223 0.095 0.000 2.483 46 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 46 L C 1.280 178.185 176.870 0.060 0.000 1.220 46 L CA 0.130 55.015 54.840 0.074 0.000 0.833 46 L CB 0.762 42.876 42.059 0.092 0.000 1.102 46 L HN 0.757 nan 8.230 nan 0.000 0.490 47 T N -1.746 112.832 114.554 0.041 0.000 2.901 47 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 47 T C 0.809 175.527 174.700 0.030 0.000 1.084 47 T CA -0.983 61.138 62.100 0.034 0.000 1.008 47 T CB 1.643 70.523 68.868 0.020 0.000 1.170 47 T HN 0.476 nan 8.240 nan 0.000 0.509 48 R N 0.233 120.751 120.500 0.030 0.000 2.081 48 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 48 R C 1.851 178.153 176.300 0.004 0.000 1.131 48 R CA 2.047 58.165 56.100 0.030 0.000 0.960 48 R CB -0.551 29.766 30.300 0.028 0.000 0.856 48 R HN 0.852 nan 8.270 nan 0.000 0.436 49 D N 0.506 120.901 120.400 -0.008 0.000 2.117 49 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 49 D C 1.893 178.161 176.300 -0.055 0.000 0.987 49 D CA 1.294 55.276 54.000 -0.031 0.000 0.829 49 D CB 0.098 40.883 40.800 -0.025 0.000 0.961 49 D HN 0.250 nan 8.370 nan 0.000 0.460 50 E N -0.225 119.948 120.200 -0.045 0.000 2.077 50 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 50 E C 2.249 178.793 176.600 -0.093 0.000 0.989 50 E CA 0.851 57.207 56.400 -0.073 0.000 0.800 50 E CB -0.119 29.547 29.700 -0.057 0.000 0.746 50 E HN 0.428 nan 8.360 nan 0.000 0.452 51 I N 0.552 121.091 120.570 -0.052 0.000 2.208 51 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 51 I C 2.417 178.455 176.117 -0.132 0.000 1.097 51 I CA 0.717 61.981 61.300 -0.061 0.000 1.363 51 I CB -0.207 37.814 38.000 0.036 0.000 1.051 51 I HN 0.072 nan 8.210 nan 0.000 0.413 52 V N 0.718 120.564 119.914 -0.113 0.000 2.332 52 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 52 V C 2.613 178.568 176.094 -0.231 0.000 1.055 52 V CA 1.873 64.084 62.300 -0.149 0.000 1.038 52 V CB -0.745 31.015 31.823 -0.105 0.000 0.651 52 V HN 0.375 nan 8.190 nan 0.000 0.450 53 R N -0.616 119.740 120.500 -0.239 0.000 2.091 53 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 53 R C 2.225 178.227 176.300 -0.496 0.000 1.136 53 R CA 1.842 57.732 56.100 -0.351 0.000 0.959 53 R CB -0.374 29.796 30.300 -0.217 0.000 0.856 53 R HN 0.477 nan 8.270 nan 0.000 0.437 54 I N -0.041 120.353 120.570 -0.293 0.000 2.233 54 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 54 I C 2.347 178.348 176.117 -0.193 0.000 1.093 54 I CA 1.188 62.375 61.300 -0.188 0.000 1.380 54 I CB -0.221 37.700 38.000 -0.131 0.000 1.067 54 I HN 0.101 nan 8.210 nan 0.000 0.413 55 R N 0.798 121.159 120.500 -0.232 0.000 2.148 55 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 55 R C 2.099 178.266 176.300 -0.222 0.000 1.103 55 R CA 1.244 57.215 56.100 -0.215 0.000 0.983 55 R CB -0.638 29.487 30.300 -0.292 0.000 0.874 55 R HN 0.483 nan 8.270 nan 0.000 0.451 56 N N 0.722 119.211 118.700 -0.352 0.000 2.289 56 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 56 N C 0.663 175.962 175.510 -0.351 0.000 1.016 56 N CA 1.173 53.992 53.050 -0.385 0.000 0.872 56 N CB 0.045 38.226 38.487 -0.510 0.000 0.973 56 N HN 0.264 nan 8.380 nan 0.000 0.433 57 Y N -0.038 120.135 120.300 -0.212 0.000 2.490 57 Y HA 0.286 4.836 4.550 -0.000 0.000 0.281 57 Y C 1.863 177.800 175.900 0.063 0.000 1.174 57 Y CA 0.200 58.189 58.100 -0.184 0.000 1.295 57 Y CB -0.386 37.650 38.460 -0.707 0.000 1.062 57 Y HN 0.167 nan 8.280 nan 0.000 0.522 58 G N 0.205 109.077 108.800 0.120 0.000 2.160 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 58 G C -0.255 174.765 174.900 0.201 0.000 1.008 58 G CA 0.262 45.441 45.100 0.132 0.000 0.724 58 G HN 0.159 nan 8.290 nan 0.000 0.514 59 V N 0.172 120.207 119.914 0.202 0.000 2.472 59 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 59 V C 0.549 176.736 176.094 0.154 0.000 1.037 59 V CA -0.690 61.758 62.300 0.246 0.000 0.908 59 V CB 1.784 33.798 31.823 0.319 0.000 0.985 59 V HN 0.323 nan 8.190 nan 0.000 0.454 60 K N 2.583 123.100 120.400 0.196 0.000 2.130 60 K HA 0.604 4.924 4.320 -0.000 0.000 0.268 60 K C -0.898 175.824 176.600 0.203 0.000 0.983 60 K CA -0.668 55.712 56.287 0.154 0.000 0.893 60 K CB 1.949 34.547 32.500 0.162 0.000 1.066 60 K HN 0.437 nan 8.250 nan 0.000 0.450 61 V N 3.530 123.540 119.914 0.159 0.000 2.555 61 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 61 V C -0.313 175.905 176.094 0.207 0.000 1.044 61 V CA -0.518 61.893 62.300 0.185 0.000 1.026 61 V CB 0.780 32.702 31.823 0.164 0.000 0.981 61 V HN 0.482 nan 8.190 nan 0.000 0.480 62 L N 9.210 130.542 121.223 0.182 0.000 2.335 62 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 62 L C -2.551 174.410 176.870 0.153 0.000 1.037 62 L CA -1.997 52.907 54.840 0.106 0.000 0.895 62 L CB 1.097 43.105 42.059 -0.085 0.000 1.266 62 L HN 0.377 nan 8.230 nan 0.000 0.439 63 P HA 0.406 nan 4.420 nan 0.000 0.280 63 P C -0.955 176.549 177.300 0.339 0.000 1.244 63 P CA 0.057 63.309 63.100 0.253 0.000 0.784 63 P CB 1.041 32.895 31.700 0.256 0.000 0.913 64 I N 2.861 123.565 120.570 0.224 0.000 2.498 64 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 64 I C -0.732 175.604 176.117 0.366 0.000 1.032 64 I CA -1.052 60.409 61.300 0.269 0.000 1.073 64 I CB 1.760 39.696 38.000 -0.107 0.000 1.251 64 I HN 0.285 nan 8.210 nan 0.000 0.426 65 Y N 7.392 127.915 120.300 0.371 0.000 2.353 65 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 65 Y C 0.443 176.509 175.900 0.277 0.000 0.972 65 Y CA -0.659 57.670 58.100 0.382 0.000 1.157 65 Y CB 0.776 39.568 38.460 0.553 0.000 1.157 65 Y HN 0.671 nan 8.280 nan 0.000 0.495 66 N N 3.637 122.089 118.700 -0.414 0.000 2.305 66 N HA 0.125 4.865 4.740 -0.000 0.000 0.248 66 N C 0.427 175.537 175.510 -0.667 0.000 1.290 66 N CA 0.412 53.150 53.050 -0.519 0.000 0.873 66 N CB -0.001 38.397 38.487 -0.149 0.000 1.261 66 N HN 0.552 nan 8.380 nan 0.000 0.504 67 A N 0.382 122.698 122.820 -0.840 0.000 2.066 67 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 67 A C 0.667 178.145 177.584 -0.177 0.000 1.157 67 A CA 0.155 51.961 52.037 -0.384 0.000 0.670 67 A CB -0.701 18.193 19.000 -0.177 0.000 0.804 67 A HN 0.413 nan 8.150 nan 0.000 0.453 68 F N -3.017 116.898 119.950 -0.057 0.000 2.378 68 F HA 0.699 5.225 4.527 -0.000 0.000 0.319 68 F C 0.921 176.638 175.800 -0.139 0.000 1.155 68 F CA -1.109 56.896 58.000 0.008 0.000 1.157 68 F CB 0.641 39.738 39.000 0.162 0.000 1.252 68 F HN -0.253 nan 8.300 nan 0.000 0.550 69 R N -0.341 120.055 120.500 -0.173 0.000 2.509 69 R HA 0.317 4.657 4.340 -0.000 0.000 0.297 69 R C -0.707 174.844 176.300 -1.249 0.000 0.951 69 R CA 0.002 55.689 56.100 -0.689 0.000 1.103 69 R CB 0.049 30.162 30.300 -0.313 0.000 1.283 69 R HN 0.715 nan 8.270 nan 0.000 0.534 70 E N -0.508 119.296 120.200 -0.661 0.000 2.413 70 E HA 0.528 4.878 4.350 -0.000 0.000 0.277 70 E C -1.178 175.196 176.600 -0.377 0.000 0.958 70 E CA -0.742 55.340 56.400 -0.529 0.000 0.779 70 E CB 2.090 31.631 29.700 -0.266 0.000 1.278 70 E HN -0.080 nan 8.360 nan 0.000 0.456 71 A N 0.823 123.338 122.820 -0.509 0.000 3.129 71 A HA 0.454 4.774 4.320 -0.000 0.000 0.282 71 A C -0.403 176.784 177.584 -0.661 0.000 0.948 71 A CA -0.425 50.841 52.037 -1.284 0.000 1.027 71 A CB -0.168 18.000 19.000 -1.387 0.000 1.123 71 A HN 0.251 nan 8.150 nan 0.000 0.485 72 V N -2.111 117.701 119.914 -0.171 0.000 2.604 72 V HA 0.988 5.108 4.120 -0.000 0.000 0.305 72 V C 0.117 176.369 176.094 0.265 0.000 1.043 72 V CA -0.198 62.158 62.300 0.094 0.000 0.888 72 V CB 0.712 32.562 31.823 0.044 0.000 0.995 72 V HN 2.000 nan 8.190 nan 0.000 0.429 73 G N 2.166 111.135 108.800 0.281 0.000 2.911 73 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 73 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 73 G C -0.653 174.375 174.900 0.213 0.000 1.136 73 G CA 0.112 45.351 45.100 0.232 0.000 0.764 73 G HN 1.530 nan 8.290 nan 0.000 0.626 74 Y N 2.019 122.356 120.300 0.061 0.000 2.145 74 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 74 Y C 2.972 178.841 175.900 -0.053 0.000 1.145 74 Y CA 3.456 61.549 58.100 -0.012 0.000 1.148 74 Y CB -0.235 38.219 38.460 -0.010 0.000 0.981 74 Y HN 1.034 nan 8.280 nan 0.000 0.507 75 A N 0.426 123.343 122.820 0.162 0.000 1.940 75 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 75 A C 2.042 179.613 177.584 -0.021 0.000 1.176 75 A CA 1.937 54.020 52.037 0.076 0.000 0.631 75 A CB -0.759 18.301 19.000 0.099 0.000 0.814 75 A HN 0.598 nan 8.150 nan 0.000 0.446 76 N N 0.107 118.821 118.700 0.023 0.000 2.142 76 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 76 N C 1.852 177.267 175.510 -0.159 0.000 1.023 76 N CA 1.445 54.534 53.050 0.065 0.000 0.852 76 N CB -0.739 37.895 38.487 0.245 0.000 0.998 76 N HN 0.485 nan 8.380 nan 0.000 0.424 77 G N 0.794 109.222 108.800 -0.620 0.000 2.422 77 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 77 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 77 G C 1.429 175.905 174.900 -0.706 0.000 1.140 77 G CA 0.496 44.783 45.100 -1.356 0.000 0.775 77 G HN 0.371 nan 8.290 nan 0.000 0.545 78 Q N -0.075 119.419 119.800 -0.509 0.000 2.079 78 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 78 Q C 2.648 178.531 176.000 -0.196 0.000 0.974 78 Q CA 1.272 56.870 55.803 -0.343 0.000 0.840 78 Q CB -0.108 28.482 28.738 -0.248 0.000 0.898 78 Q HN 0.312 nan 8.270 nan 0.000 0.430 79 V N 1.102 120.945 119.914 -0.118 0.000 2.295 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 79 V C 2.393 178.493 176.094 0.010 0.000 1.049 79 V CA 1.841 64.125 62.300 -0.027 0.000 1.024 79 V CB -1.087 30.759 31.823 0.038 0.000 0.648 79 V HN 0.525 nan 8.190 nan 0.000 0.447 80 A N -0.002 122.846 122.820 0.047 0.000 1.877 80 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 80 A C 2.442 180.036 177.584 0.016 0.000 1.186 80 A CA 2.236 54.396 52.037 0.205 0.000 0.620 80 A CB -0.881 18.320 19.000 0.336 0.000 0.822 80 A HN 0.576 nan 8.150 nan 0.000 0.443 81 A N -0.261 122.521 122.820 -0.064 0.000 1.877 81 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 81 A C 2.250 179.649 177.584 -0.309 0.000 1.186 81 A CA 1.633 53.432 52.037 -0.397 0.000 0.620 81 A CB -0.494 18.176 19.000 -0.549 0.000 0.822 81 A HN 0.555 nan 8.150 nan 0.000 0.443 82 R N -0.456 119.927 120.500 -0.195 0.000 2.096 82 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 82 R C 1.843 178.094 176.300 -0.083 0.000 1.127 82 R CA 1.428 57.452 56.100 -0.126 0.000 0.968 82 R CB -0.340 29.903 30.300 -0.096 0.000 0.861 82 R HN 0.506 nan 8.270 nan 0.000 0.440 83 N N 0.698 119.348 118.700 -0.083 0.000 2.188 83 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 83 N C 1.647 177.175 175.510 0.029 0.000 1.018 83 N CA 1.402 54.470 53.050 0.030 0.000 0.858 83 N CB -0.308 38.280 38.487 0.168 0.000 0.989 83 N HN 0.204 nan 8.380 nan 0.000 0.426 84 A N 0.756 123.365 122.820 -0.351 0.000 1.877 84 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 84 A C 2.500 180.021 177.584 -0.104 0.000 1.186 84 A CA 1.382 53.286 52.037 -0.221 0.000 0.620 84 A CB -0.828 18.035 19.000 -0.229 0.000 0.822 84 A HN 0.102 nan 8.150 nan 0.000 0.443 85 V N -1.067 118.730 119.914 -0.194 0.000 2.343 85 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 85 V C 2.283 178.331 176.094 -0.076 0.000 1.051 85 V CA 2.071 64.228 62.300 -0.240 0.000 1.036 85 V CB -0.985 30.763 31.823 -0.125 0.000 0.654 85 V HN 0.655 nan 8.190 nan 0.000 0.451 86 F N 0.732 120.596 119.950 -0.144 0.000 2.095 86 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 86 F C 2.540 178.244 175.800 -0.160 0.000 1.104 86 F CA 2.150 60.058 58.000 -0.153 0.000 1.232 86 F CB -0.507 38.371 39.000 -0.202 0.000 0.987 86 F HN 0.265 nan 8.300 nan 0.000 0.475 87 H N -0.105 118.940 119.070 -0.042 0.000 2.357 87 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 87 H C 2.419 177.671 175.328 -0.127 0.000 1.082 87 H CA 1.306 57.288 56.048 -0.111 0.000 1.342 87 H CB -0.856 28.980 29.762 0.123 0.000 1.389 87 H HN 0.425 nan 8.280 nan 0.000 0.511 88 A N 1.491 124.291 122.820 -0.034 0.000 1.902 88 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 88 A C 2.527 180.069 177.584 -0.070 0.000 1.181 88 A CA 1.425 53.390 52.037 -0.120 0.000 0.623 88 A CB -0.402 18.313 19.000 -0.475 0.000 0.818 88 A HN 0.319 nan 8.150 nan 0.000 0.443 89 R N -1.142 119.308 120.500 -0.084 0.000 2.075 89 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 89 R C 2.359 178.608 176.300 -0.085 0.000 1.126 89 R CA 1.133 57.219 56.100 -0.024 0.000 0.963 89 R CB -0.273 30.022 30.300 -0.008 0.000 0.858 89 R HN 0.296 nan 8.270 nan 0.000 0.435 90 R N 0.838 121.220 120.500 -0.196 0.000 2.127 90 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 90 R C 2.088 178.344 176.300 -0.073 0.000 1.134 90 R CA 1.133 57.119 56.100 -0.190 0.000 0.975 90 R CB -0.507 29.587 30.300 -0.343 0.000 0.865 90 R HN 0.298 nan 8.270 nan 0.000 0.447 91 L N -0.450 120.755 121.223 -0.031 0.000 2.554 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.226 91 L C 1.046 177.942 176.870 0.044 0.000 1.137 91 L CA 0.604 55.461 54.840 0.028 0.000 0.863 91 L CB -0.115 41.984 42.059 0.067 0.000 0.985 91 L HN 0.378 nan 8.230 nan 0.000 0.451 92 G N 0.898 109.705 108.800 0.011 0.000 2.147 92 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 92 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 92 G C 0.223 175.069 174.900 -0.090 0.000 1.005 92 G CA -0.269 44.828 45.100 -0.005 0.000 0.713 92 G HN 0.295 nan 8.290 nan 0.000 0.515 93 I N 2.073 122.608 120.570 -0.059 0.000 2.517 93 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 93 I C -1.239 174.796 176.117 -0.137 0.000 1.106 93 I CA -1.851 59.343 61.300 -0.176 0.000 1.402 93 I CB 0.692 38.726 38.000 0.056 0.000 1.399 93 I HN -0.040 nan 8.210 nan 0.000 0.535 94 P HA 0.146 nan 4.420 nan 0.000 0.273 94 P C -0.534 176.624 177.300 -0.236 0.000 1.250 94 P CA -0.525 62.420 63.100 -0.258 0.000 0.793 94 P CB 0.563 32.081 31.700 -0.303 0.000 1.011 95 K N 0.708 120.896 120.400 -0.354 0.000 2.286 95 K HA -0.001 4.319 4.320 -0.000 0.000 0.256 95 K C 0.644 177.081 176.600 -0.272 0.000 0.999 95 K CA 0.131 56.105 56.287 -0.520 0.000 0.908 95 K CB -0.284 31.965 32.500 -0.418 0.000 0.981 95 K HN 0.447 nan 8.250 nan 0.000 0.500 96 N N 0.692 119.255 118.700 -0.228 0.000 2.776 96 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 96 N C -1.640 173.954 175.510 0.140 0.000 1.111 96 N CA 0.971 54.015 53.050 -0.011 0.000 0.711 96 N CB -0.396 38.071 38.487 -0.035 0.000 1.065 96 N HN 0.373 nan 8.380 nan 0.000 0.556 97 K N 0.197 120.690 120.400 0.154 0.000 2.375 97 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 97 K C 0.171 176.966 176.600 0.326 0.000 0.942 97 K CA -0.741 55.721 56.287 0.291 0.000 0.806 97 K CB 1.367 34.019 32.500 0.253 0.000 1.227 97 K HN 0.117 nan 8.250 nan 0.000 0.430 98 L N 2.450 123.857 121.223 0.307 0.000 2.426 98 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 98 L C -0.100 176.894 176.870 0.206 0.000 1.169 98 L CA -0.271 54.669 54.840 0.166 0.000 0.836 98 L CB 0.228 42.367 42.059 0.134 0.000 1.112 98 L HN 0.263 nan 8.230 nan 0.000 0.465 99 L N 3.580 124.874 121.223 0.118 0.000 2.349 99 L HA 0.447 4.786 4.340 -0.000 0.000 0.278 99 L C -0.895 176.196 176.870 0.370 0.000 0.996 99 L CA -0.350 54.646 54.840 0.260 0.000 0.825 99 L CB 1.364 43.516 42.059 0.154 0.000 1.243 99 L HN 0.344 nan 8.230 nan 0.000 0.412 100 F N 1.927 122.168 119.950 0.486 0.000 2.410 100 F HA 0.525 5.051 4.527 -0.000 0.000 0.349 100 F C 0.825 176.905 175.800 0.468 0.000 1.117 100 F CA -0.449 57.847 58.000 0.494 0.000 1.104 100 F CB 1.630 40.897 39.000 0.445 0.000 1.122 100 F HN 0.493 nan 8.300 nan 0.000 0.483 101 A N 3.573 126.600 122.820 0.344 0.000 2.354 101 A HA 0.206 4.526 4.320 -0.000 0.000 0.281 101 A C -0.001 177.731 177.584 0.245 0.000 1.174 101 A CA -0.563 51.533 52.037 0.098 0.000 0.828 101 A CB -0.028 18.568 19.000 -0.674 0.000 1.099 101 A HN 0.678 nan 8.150 nan 0.000 0.516 102 N N 2.752 121.576 118.700 0.208 0.000 2.401 102 N HA 0.229 4.969 4.740 -0.000 0.000 0.255 102 N C -0.896 174.444 175.510 -0.284 0.000 1.110 102 N CA 0.002 52.980 53.050 -0.121 0.000 0.949 102 N CB 0.155 38.554 38.487 -0.148 0.000 1.110 102 N HN 0.531 nan 8.380 nan 0.000 0.490 103 I N 3.206 123.494 120.570 -0.471 0.000 2.388 103 I HA 0.172 4.342 4.170 -0.000 0.000 0.281 103 I C 0.439 175.934 176.117 -1.035 0.000 1.046 103 I CA -0.591 60.344 61.300 -0.609 0.000 1.187 103 I CB 0.693 38.480 38.000 -0.355 0.000 1.351 103 I HN 0.292 nan 8.210 nan 0.000 0.472 104 E N 3.768 122.903 120.200 -1.774 0.000 2.392 104 E HA -0.018 4.332 4.350 -0.000 0.000 0.259 104 E C 0.438 176.355 176.600 -1.139 0.000 1.108 104 E CA -0.322 55.181 56.400 -1.495 0.000 0.916 104 E CB 0.933 29.575 29.700 -1.763 0.000 0.989 104 E HN 0.558 nan 8.360 nan 0.000 0.432 105 D N 1.220 121.210 120.400 -0.684 0.000 2.309 105 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 105 D C 1.131 177.338 176.300 -0.155 0.000 0.968 105 D CA 0.975 54.784 54.000 -0.319 0.000 0.882 105 D CB -0.307 40.403 40.800 -0.150 0.000 0.918 105 D HN 0.507 nan 8.370 nan 0.000 0.503 106 F N -1.679 118.220 119.950 -0.086 0.000 2.695 106 F HA 0.403 4.930 4.527 0.000 0.000 0.303 106 F C 0.381 176.284 175.800 0.172 0.000 1.091 106 F CA -1.593 56.425 58.000 0.030 0.000 1.300 106 F CB -0.860 38.155 39.000 0.025 0.000 1.071 106 F HN -0.292 nan 8.300 nan 0.000 0.578 107 F N 2.053 121.784 119.950 -0.365 0.000 2.459 107 F HA 0.471 4.998 4.527 0.000 0.000 0.346 107 F C 1.137 176.874 175.800 -0.105 0.000 1.128 107 F CA -1.086 56.782 58.000 -0.220 0.000 1.268 107 F CB 0.644 39.453 39.000 -0.320 0.000 1.161 107 F HN 0.051 nan 8.300 nan 0.000 0.583 108 A N 2.911 125.783 122.820 0.086 0.000 2.477 108 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 108 A C -0.645 176.931 177.584 -0.012 0.000 1.078 108 A CA -0.296 51.758 52.037 0.028 0.000 0.770 108 A CB 0.239 19.239 19.000 0.000 0.000 1.011 108 A HN 0.527 nan 8.150 nan 0.000 0.494 109 V N 3.252 123.164 119.914 -0.003 0.000 2.808 109 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 109 V C -1.102 175.001 176.094 0.015 0.000 1.099 109 V CA -0.747 61.535 62.300 -0.028 0.000 0.920 109 V CB 2.063 33.903 31.823 0.029 0.000 1.014 109 V HN 1.101 nan 8.190 nan 0.000 0.425 110 D N 3.001 123.431 120.400 0.050 0.000 2.523 110 D HA 0.677 5.317 4.640 -0.000 0.000 0.236 110 D C 0.735 177.109 176.300 0.124 0.000 1.094 110 D CA -0.142 53.905 54.000 0.079 0.000 0.942 110 D CB 2.041 42.890 40.800 0.083 0.000 1.447 110 D HN 0.547 nan 8.370 nan 0.000 0.479 111 A N 0.588 123.458 122.820 0.084 0.000 1.972 111 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 111 A C 2.077 179.745 177.584 0.141 0.000 1.169 111 A CA 2.282 54.366 52.037 0.079 0.000 0.635 111 A CB -1.153 17.863 19.000 0.026 0.000 0.810 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 A N -1.597 121.325 122.820 0.170 0.000 1.933 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 112 A C 1.987 179.709 177.584 0.230 0.000 1.175 112 A CA 1.415 53.593 52.037 0.235 0.000 0.628 112 A CB -0.853 18.288 19.000 0.236 0.000 0.814 112 A HN 0.833 nan 8.150 nan 0.000 0.444 113 W N 0.595 121.918 121.300 0.038 0.000 2.355 113 W HA -0.164 4.496 4.660 -0.000 0.000 0.309 113 W C 1.823 178.344 176.519 0.003 0.000 1.206 113 W CA 1.938 59.269 57.345 -0.024 0.000 1.284 113 W CB -0.134 29.303 29.460 -0.038 0.000 1.145 113 W HN 0.299 nan 8.180 nan 0.000 0.502 114 I N 0.570 121.415 120.570 0.459 0.000 2.179 114 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 114 I C 2.628 178.861 176.117 0.193 0.000 1.088 114 I CA 1.449 62.984 61.300 0.391 0.000 1.357 114 I CB -1.172 37.025 38.000 0.328 0.000 1.051 114 I HN 0.090 nan 8.210 nan 0.000 0.409 115 A N 0.888 123.782 122.820 0.123 0.000 1.883 115 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 115 A C 2.552 180.113 177.584 -0.038 0.000 1.186 115 A CA 2.170 54.261 52.037 0.091 0.000 0.624 115 A CB -0.921 18.190 19.000 0.186 0.000 0.822 115 A HN 0.455 nan 8.150 nan 0.000 0.444 116 A N -1.394 121.214 122.820 -0.352 0.000 1.902 116 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 116 A C 2.106 179.409 177.584 -0.469 0.000 1.181 116 A CA 1.352 52.885 52.037 -0.839 0.000 0.623 116 A CB -0.933 17.224 19.000 -1.405 0.000 0.818 116 A HN 0.867 nan 8.150 nan 0.000 0.443 117 W N 0.873 121.814 121.300 -0.599 0.000 2.333 117 W HA -0.211 4.448 4.660 -0.000 0.000 0.316 117 W C 1.786 178.176 176.519 -0.215 0.000 1.215 117 W CA 2.404 59.468 57.345 -0.468 0.000 1.278 117 W CB -0.383 28.793 29.460 -0.473 0.000 1.154 117 W HN 0.209 nan 8.180 nan 0.000 0.486 118 V N 0.939 120.838 119.914 -0.024 0.000 2.295 118 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 118 V C 2.315 178.354 176.094 -0.091 0.000 1.049 118 V CA 2.546 64.815 62.300 -0.051 0.000 1.024 118 V CB -1.086 30.776 31.823 0.065 0.000 0.648 118 V HN 0.211 nan 8.190 nan 0.000 0.447 119 E N -0.217 119.939 120.200 -0.073 0.000 2.106 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 119 E C 2.144 178.715 176.600 -0.047 0.000 0.984 119 E CA 1.646 58.029 56.400 -0.029 0.000 0.806 119 E CB -0.075 29.650 29.700 0.042 0.000 0.750 119 E HN 0.613 nan 8.360 nan 0.000 0.458 120 T N 0.967 115.430 114.554 -0.151 0.000 2.904 120 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 120 T C 1.727 176.323 174.700 -0.173 0.000 1.059 120 T CA 0.793 62.793 62.100 -0.165 0.000 1.137 120 T CB -0.030 68.682 68.868 -0.259 0.000 0.879 120 T HN 0.159 nan 8.240 nan 0.000 0.467 121 L N -0.437 120.632 121.223 -0.257 0.000 2.313 121 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 121 L C 2.214 179.034 176.870 -0.085 0.000 1.119 121 L CA 0.657 55.361 54.840 -0.227 0.000 0.809 121 L CB -0.549 41.273 42.059 -0.396 0.000 0.933 121 L HN 0.206 nan 8.230 nan 0.000 0.449 122 Y N 2.496 122.715 120.300 -0.135 0.000 2.081 122 Y HA -0.202 4.347 4.550 -0.000 0.000 0.280 122 Y C -0.384 175.474 175.900 -0.070 0.000 1.163 122 Y CA 2.026 60.074 58.100 -0.087 0.000 1.135 122 Y CB -1.221 37.198 38.460 -0.068 0.000 0.970 122 Y HN 0.120 nan 8.280 nan 0.000 0.498 123 P HA -0.051 nan 4.420 nan 0.000 0.245 123 P C 1.052 178.288 177.300 -0.106 0.000 1.212 123 P CA 1.735 64.803 63.100 -0.053 0.000 0.774 123 P CB -0.351 31.376 31.700 0.044 0.000 0.999 124 T N -4.794 109.698 114.554 -0.103 0.000 3.067 124 T HA 0.231 4.581 4.350 -0.000 0.000 0.261 124 T C 1.689 176.261 174.700 -0.213 0.000 1.110 124 T CA 1.074 63.127 62.100 -0.080 0.000 1.113 124 T CB -0.832 68.070 68.868 0.056 0.000 0.917 124 T HN 0.207 nan 8.240 nan 0.000 0.499 125 G N 0.156 108.784 108.800 -0.287 0.000 2.225 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 125 G C -0.043 174.618 174.900 -0.398 0.000 0.988 125 G CA 0.124 44.998 45.100 -0.377 0.000 0.625 125 G HN 0.647 nan 8.290 nan 0.000 0.527 126 Y N 0.751 120.966 120.300 -0.142 0.000 2.304 126 Y HA 0.598 5.148 4.550 0.000 0.000 0.327 126 Y C 1.143 176.961 175.900 -0.135 0.000 1.209 126 Y CA -0.344 57.689 58.100 -0.111 0.000 1.299 126 Y CB 0.702 39.088 38.460 -0.124 0.000 1.249 126 Y HN 0.210 nan 8.280 nan 0.000 0.519 127 R N 4.367 124.907 120.500 0.067 0.000 2.368 127 R HA 0.386 4.726 4.340 -0.000 0.000 0.302 127 R C -2.829 173.419 176.300 -0.086 0.000 1.002 127 R CA -2.096 53.983 56.100 -0.036 0.000 0.929 127 R CB 0.906 31.166 30.300 -0.065 0.000 1.073 127 R HN 0.327 nan 8.270 nan 0.000 0.464 128 P HA 0.174 nan 4.420 nan 0.000 0.282 128 P C -0.828 176.463 177.300 -0.016 0.000 1.262 128 P CA -0.206 62.878 63.100 -0.028 0.000 0.773 128 P CB 1.529 33.224 31.700 -0.008 0.000 0.879 129 G N 3.293 112.062 108.800 -0.051 0.000 2.432 129 G HA2 0.669 4.629 3.960 -0.000 0.000 0.331 129 G HA3 0.669 4.629 3.960 -0.000 0.000 0.331 129 G C -1.310 173.641 174.900 0.084 0.000 1.170 129 G CA -0.786 43.961 45.100 -0.589 0.000 0.943 129 G HN 0.400 nan 8.290 nan 0.000 0.483 130 L N 1.482 122.854 121.223 0.249 0.000 2.404 130 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 130 L C -1.405 175.689 176.870 0.373 0.000 0.980 130 L CA -1.042 53.962 54.840 0.273 0.000 0.836 130 L CB 2.221 44.428 42.059 0.246 0.000 1.238 130 L HN 0.539 nan 8.230 nan 0.000 0.408 131 Y N 4.183 124.539 120.300 0.094 0.000 2.434 131 Y HA 0.796 5.346 4.550 -0.000 0.000 0.341 131 Y C -0.417 175.207 175.900 -0.460 0.000 0.965 131 Y CA -1.181 56.820 58.100 -0.166 0.000 1.205 131 Y CB 0.959 39.285 38.460 -0.223 0.000 1.121 131 Y HN 0.637 nan 8.280 nan 0.000 0.507 132 A N 4.595 127.091 122.820 -0.540 0.000 2.599 132 A HA 0.471 4.791 4.320 -0.000 0.000 0.290 132 A C -1.835 175.425 177.584 -0.541 0.000 1.101 132 A CA -0.858 50.687 52.037 -0.819 0.000 0.674 132 A CB 1.277 19.302 19.000 -1.624 0.000 1.277 132 A HN 0.502 nan 8.150 nan 0.000 0.419 133 D N 1.101 121.246 120.400 -0.425 0.000 2.373 133 D HA 0.452 5.092 4.640 -0.000 0.000 0.227 133 D C -1.921 174.357 176.300 -0.036 0.000 1.091 133 D CA -1.673 52.215 54.000 -0.187 0.000 0.840 133 D CB 1.576 42.279 40.800 -0.161 0.000 1.060 133 D HN 0.161 nan 8.370 nan 0.000 0.502 134 P HA 0.033 nan 4.420 nan 0.000 0.253 134 P C 0.806 178.166 177.300 0.100 0.000 1.260 134 P CA 0.368 63.575 63.100 0.178 0.000 0.800 134 P CB 0.128 31.925 31.700 0.161 0.000 1.162 135 T N -3.950 110.637 114.554 0.055 0.000 3.010 135 T HA 0.231 4.581 4.350 -0.000 0.000 0.257 135 T C 0.439 175.160 174.700 0.034 0.000 1.020 135 T CA -0.150 61.975 62.100 0.041 0.000 0.938 135 T CB 0.161 69.047 68.868 0.030 0.000 1.049 135 T HN 0.020 nan 8.240 nan 0.000 0.522 136 K N 0.284 120.702 120.400 0.030 0.000 2.535 136 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 136 K C 0.084 176.700 176.600 0.026 0.000 0.942 136 K CA 0.054 56.355 56.287 0.023 0.000 0.798 136 K CB 1.371 33.877 32.500 0.010 0.000 1.267 136 K HN 0.385 nan 8.250 nan 0.000 0.434 137 G N 2.788 111.610 108.800 0.037 0.000 2.725 137 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 137 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 137 G C -0.142 174.794 174.900 0.060 0.000 1.357 137 G CA -0.026 45.100 45.100 0.043 0.000 0.866 137 G HN 0.695 nan 8.290 nan 0.000 0.548 138 D N -0.597 119.840 120.400 0.062 0.000 2.348 138 D HA 0.061 4.701 4.640 -0.000 0.000 0.216 138 D C 1.955 178.298 176.300 0.072 0.000 0.970 138 D CA 1.138 55.172 54.000 0.056 0.000 0.889 138 D CB -0.115 40.713 40.800 0.045 0.000 0.912 138 D HN 0.348 nan 8.370 nan 0.000 0.524 139 F N 2.094 122.031 119.950 -0.021 0.000 2.069 139 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 139 F C 2.192 178.027 175.800 0.060 0.000 1.113 139 F CA 1.822 59.819 58.000 -0.004 0.000 1.214 139 F CB -0.287 38.677 39.000 -0.060 0.000 0.978 139 F HN -0.027 nan 8.300 nan 0.000 0.474 140 A N 0.409 123.220 122.820 -0.015 0.000 1.902 140 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 140 A C 2.406 179.932 177.584 -0.097 0.000 1.181 140 A CA 1.984 53.973 52.037 -0.080 0.000 0.623 140 A CB -1.633 17.412 19.000 0.076 0.000 0.818 140 A HN 0.563 nan 8.150 nan 0.000 0.443 141 A N -0.240 122.547 122.820 -0.055 0.000 1.898 141 A HA 0.195 4.514 4.320 -0.000 0.000 0.216 141 A C 2.506 180.043 177.584 -0.078 0.000 1.181 141 A CA 2.010 54.021 52.037 -0.044 0.000 0.620 141 A CB -1.006 17.985 19.000 -0.016 0.000 0.819 141 A HN 1.050 nan 8.150 nan 0.000 0.442 142 A N -1.304 121.452 122.820 -0.107 0.000 1.902 142 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 142 A C 2.158 179.654 177.584 -0.147 0.000 1.181 142 A CA 1.737 53.715 52.037 -0.098 0.000 0.623 142 A CB -0.880 18.082 19.000 -0.064 0.000 0.818 142 A HN 0.759 nan 8.150 nan 0.000 0.443 143 Y N 0.159 120.196 120.300 -0.437 0.000 2.145 143 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 143 Y C 2.566 178.348 175.900 -0.196 0.000 1.145 143 Y CA 1.742 59.597 58.100 -0.407 0.000 1.148 143 Y CB -0.755 37.223 38.460 -0.804 0.000 0.981 143 Y HN 0.369 nan 8.280 nan 0.000 0.507 144 c N 0.537 119.026 118.600 -0.185 0.000 2.440 144 c HA -0.141 4.429 4.570 -0.000 0.000 0.278 144 c C 2.666 176.648 174.090 -0.181 0.000 1.295 144 c CA 1.359 57.580 56.329 -0.179 0.000 1.738 144 c CB -1.164 41.327 42.510 -0.032 0.000 1.987 144 c HN 0.713 nan 8.230 nan 0.000 0.492 145 E N 1.319 121.439 120.200 -0.134 0.000 2.077 145 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 145 E C 2.215 178.742 176.600 -0.122 0.000 0.989 145 E CA 1.345 57.686 56.400 -0.098 0.000 0.800 145 E CB -0.190 29.475 29.700 -0.059 0.000 0.746 145 E HN 0.565 nan 8.360 nan 0.000 0.452 146 A N 0.681 123.406 122.820 -0.159 0.000 1.908 146 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 146 A C 2.422 179.889 177.584 -0.196 0.000 1.181 146 A CA 1.581 53.532 52.037 -0.144 0.000 0.627 146 A CB -0.744 18.180 19.000 -0.125 0.000 0.818 146 A HN 0.242 nan 8.150 nan 0.000 0.445 147 V N 0.912 120.627 119.914 -0.331 0.000 2.343 147 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 147 V C 3.035 179.034 176.094 -0.158 0.000 1.051 147 V CA 2.377 64.505 62.300 -0.286 0.000 1.036 147 V CB -0.959 30.627 31.823 -0.395 0.000 0.654 147 V HN 0.850 nan 8.190 nan 0.000 0.451 148 S N 0.769 116.388 115.700 -0.135 0.000 2.370 148 S HA -0.261 4.208 4.470 -0.000 0.000 0.226 148 S C 2.070 176.629 174.600 -0.067 0.000 1.033 148 S CA 1.630 59.780 58.200 -0.083 0.000 1.011 148 S CB -0.475 62.683 63.200 -0.069 0.000 0.852 148 S HN 0.613 nan 8.310 nan 0.000 0.457 149 R N 1.224 121.682 120.500 -0.070 0.000 2.153 149 R HA 0.237 4.577 4.340 -0.000 0.000 0.218 149 R C 0.111 176.380 176.300 -0.052 0.000 1.072 149 R CA 0.932 57.001 56.100 -0.052 0.000 0.990 149 R CB -0.137 30.139 30.300 -0.040 0.000 0.889 149 R HN 0.464 nan 8.270 nan 0.000 0.452 150 N N 0.430 119.091 118.700 -0.064 0.000 2.699 150 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 150 N C -0.128 175.338 175.510 -0.074 0.000 1.216 150 N CA -0.343 52.671 53.050 -0.061 0.000 0.844 150 N CB 0.614 39.071 38.487 -0.050 0.000 1.462 150 N HN 0.017 nan 8.380 nan 0.000 0.555 151 N N 2.873 121.534 118.700 -0.065 0.000 2.258 151 N HA -0.219 4.521 4.740 -0.000 0.000 0.187 151 N C 0.488 175.965 175.510 -0.055 0.000 1.012 151 N CA 1.170 54.184 53.050 -0.060 0.000 0.870 151 N CB 0.082 38.545 38.487 -0.041 0.000 0.977 151 N HN 0.551 nan 8.380 nan 0.000 0.434 152 Q N 0.550 120.314 119.800 -0.060 0.000 2.297 152 Q HA -0.009 4.331 4.340 -0.000 0.000 0.208 152 Q C 2.277 178.253 176.000 -0.039 0.000 0.981 152 Q CA 0.564 56.332 55.803 -0.058 0.000 0.876 152 Q CB -0.333 28.346 28.738 -0.097 0.000 0.921 152 Q HN 0.375 nan 8.270 nan 0.000 0.446 153 V N 0.938 120.823 119.914 -0.048 0.000 2.332 153 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 153 V C 2.335 178.438 176.094 0.016 0.000 1.055 153 V CA 1.937 64.222 62.300 -0.024 0.000 1.038 153 V CB -0.962 30.801 31.823 -0.100 0.000 0.651 153 V HN 0.343 nan 8.190 nan 0.000 0.450 154 A N -0.555 122.251 122.820 -0.022 0.000 1.968 154 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 154 A C 2.345 179.947 177.584 0.029 0.000 1.169 154 A CA 1.650 53.719 52.037 0.054 0.000 0.638 154 A CB -0.459 18.556 19.000 0.026 0.000 0.812 154 A HN 0.338 nan 8.150 nan 0.000 0.446 155 V N -0.122 119.793 119.914 0.001 0.000 2.307 155 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 155 V C 2.681 178.755 176.094 -0.034 0.000 1.045 155 V CA 1.976 64.273 62.300 -0.006 0.000 1.024 155 V CB -0.641 31.182 31.823 -0.000 0.000 0.651 155 V HN 0.529 nan 8.190 nan 0.000 0.449 156 Q N 0.011 119.798 119.800 -0.022 0.000 2.123 156 Q HA 0.238 4.578 4.340 -0.000 0.000 0.196 156 Q C 1.272 177.221 176.000 -0.084 0.000 0.958 156 Q CA 0.949 56.731 55.803 -0.034 0.000 0.841 156 Q CB -0.427 28.328 28.738 0.027 0.000 0.915 156 Q HN 0.595 nan 8.270 nan 0.000 0.455 157 A N 1.237 124.049 122.820 -0.013 0.000 2.407 157 A HA 0.388 4.708 4.320 -0.000 0.000 0.248 157 A C -0.179 177.319 177.584 -0.143 0.000 1.082 157 A CA -0.226 51.819 52.037 0.013 0.000 0.785 157 A CB 0.570 19.703 19.000 0.221 0.000 1.020 157 A HN 0.034 nan 8.150 nan 0.000 0.489 158 V N 3.660 123.455 119.914 -0.197 0.000 2.495 158 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 158 V C -0.118 175.997 176.094 0.036 0.000 1.031 158 V CA -0.234 61.902 62.300 -0.274 0.000 0.871 158 V CB 1.437 33.041 31.823 -0.364 0.000 0.988 158 V HN 0.732 nan 8.190 nan 0.000 0.432 159 I N 3.848 124.464 120.570 0.077 0.000 2.359 159 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 159 I C -0.881 175.491 176.117 0.425 0.000 0.987 159 I CA -0.311 61.126 61.300 0.229 0.000 1.225 159 I CB 1.419 39.450 38.000 0.053 0.000 1.366 159 I HN 0.672 nan 8.210 nan 0.000 0.466 160 W N 7.580 129.047 121.300 0.279 0.000 2.278 160 W HA 0.409 5.069 4.660 0.000 0.000 0.317 160 W C -0.217 176.409 176.519 0.177 0.000 1.030 160 W CA -1.192 56.235 57.345 0.137 0.000 1.334 160 W CB 1.196 30.530 29.460 -0.210 0.000 1.215 160 W HN 0.346 nan 8.180 nan 0.000 0.405 161 S N 4.043 120.032 115.700 0.481 0.000 2.513 161 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 161 S C 0.664 175.463 174.600 0.332 0.000 1.254 161 S CA -0.018 58.342 58.200 0.267 0.000 1.053 161 S CB 1.200 64.514 63.200 0.189 0.000 0.958 161 S HN 0.639 nan 8.310 nan 0.000 0.491 162 A N 3.559 126.447 122.820 0.114 0.000 2.462 162 A HA 0.688 5.008 4.320 -0.000 0.000 0.261 162 A C 0.509 178.175 177.584 0.136 0.000 1.323 162 A CA 0.146 52.228 52.037 0.076 0.000 0.913 162 A CB -0.576 18.323 19.000 -0.169 0.000 1.028 162 A HN 1.170 nan 8.150 nan 0.000 0.511 163 A N 0.213 123.182 122.820 0.248 0.000 2.572 163 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 163 A C -3.198 174.569 177.584 0.306 0.000 1.072 163 A CA -1.619 50.562 52.037 0.240 0.000 0.691 163 A CB 1.314 20.372 19.000 0.095 0.000 1.291 163 A HN 0.062 nan 8.150 nan 0.000 0.404 164 P HA 0.300 nan 4.420 nan 0.000 0.277 164 P C -0.749 176.814 177.300 0.438 0.000 1.276 164 P CA -0.267 63.015 63.100 0.304 0.000 0.788 164 P CB 0.746 32.577 31.700 0.218 0.000 1.114 165 R N 1.043 121.690 120.500 0.245 0.000 2.629 165 R HA 0.251 4.591 4.340 -0.000 0.000 0.277 165 R C -1.466 174.907 176.300 0.122 0.000 1.637 165 R CA -1.409 54.780 56.100 0.148 0.000 1.663 165 R CB 0.349 30.689 30.300 0.066 0.000 1.228 165 R HN 0.322 nan 8.270 nan 0.000 0.632 166 P HA 0.070 nan 4.420 nan 0.000 0.222 166 P C 0.247 177.608 177.300 0.103 0.000 1.147 166 P CA 0.939 64.124 63.100 0.142 0.000 0.790 166 P CB 0.424 32.232 31.700 0.180 0.000 0.780 167 G N -0.472 108.382 108.800 0.090 0.000 2.375 167 G HA2 0.101 4.061 3.960 -0.000 0.000 0.663 167 G HA3 0.101 4.061 3.960 -0.000 0.000 0.663 167 G C -0.511 174.411 174.900 0.037 0.000 1.391 167 G CA -0.459 44.661 45.100 0.034 0.000 0.949 167 G HN 0.283 nan 8.290 nan 0.000 0.646 168 T N -1.166 113.352 114.554 -0.060 0.000 2.932 168 T HA 0.655 5.005 4.350 -0.000 0.000 0.312 168 T C 0.788 175.545 174.700 0.095 0.000 1.071 168 T CA 1.022 63.068 62.100 -0.090 0.000 1.128 168 T CB 1.422 70.218 68.868 -0.120 0.000 0.984 168 T HN 2.217 nan 8.240 nan 0.000 0.549 169 T N -0.877 113.806 114.554 0.214 0.000 2.841 169 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 169 T C -0.590 174.206 174.700 0.161 0.000 1.166 169 T CA -1.357 60.855 62.100 0.187 0.000 1.007 169 T CB 1.246 70.235 68.868 0.201 0.000 1.253 169 T HN 0.712 nan 8.240 nan 0.000 0.511 170 K N 1.048 121.453 120.400 0.008 0.000 2.380 170 K HA 0.082 4.402 4.320 -0.000 0.000 0.267 170 K C 1.495 177.871 176.600 -0.375 0.000 0.990 170 K CA -0.203 55.986 56.287 -0.164 0.000 0.946 170 K CB 0.555 32.951 32.500 -0.173 0.000 0.937 170 K HN 0.875 nan 8.250 nan 0.000 0.491 171 E N 1.596 121.219 120.200 -0.961 0.000 2.097 171 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 171 E C 1.175 177.410 176.600 -0.608 0.000 1.000 171 E CA 1.466 56.998 56.400 -1.446 0.000 0.804 171 E CB 0.249 28.933 29.700 -1.694 0.000 0.740 171 E HN 0.414 nan 8.360 nan 0.000 0.454 172 Q N -0.309 119.252 119.800 -0.398 0.000 2.435 172 Q HA -0.020 4.320 4.340 -0.000 0.000 0.207 172 Q C 1.049 176.958 176.000 -0.151 0.000 0.956 172 Q CA 0.686 56.356 55.803 -0.223 0.000 0.917 172 Q CB 0.364 29.000 28.738 -0.169 0.000 0.997 172 Q HN 0.130 nan 8.270 nan 0.000 0.497 173 K N 0.024 120.337 120.400 -0.145 0.000 2.399 173 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 173 K C 0.118 176.677 176.600 -0.069 0.000 1.023 173 K CA -0.232 56.007 56.287 -0.080 0.000 1.127 173 K CB 0.630 33.098 32.500 -0.054 0.000 0.856 173 K HN 0.007 nan 8.250 nan 0.000 0.514 174 A N 3.694 126.453 122.820 -0.101 0.000 2.483 174 A HA 0.217 4.537 4.320 -0.000 0.000 0.238 174 A C -2.028 175.461 177.584 -0.158 0.000 1.070 174 A CA -0.630 51.312 52.037 -0.159 0.000 0.770 174 A CB -0.304 18.655 19.000 -0.069 0.000 1.008 174 A HN -0.001 nan 8.150 nan 0.000 0.497 175 P HA 0.175 nan 4.420 nan 0.000 0.276 175 P C -0.332 177.012 177.300 0.073 0.000 1.261 175 P CA -0.636 62.436 63.100 -0.047 0.000 0.800 175 P CB 0.491 32.191 31.700 -0.001 0.000 1.066 176 R N 0.864 121.436 120.500 0.120 0.000 2.570 176 R HA -0.011 4.329 4.340 -0.000 0.000 0.277 176 R C -0.339 176.120 176.300 0.266 0.000 1.039 176 R CA -0.231 55.966 56.100 0.161 0.000 1.065 176 R CB -0.369 29.991 30.300 0.100 0.000 0.964 176 R HN 0.434 nan 8.270 nan 0.000 0.428 177 Y N 3.753 124.154 120.300 0.168 0.000 2.745 177 Y HA -0.074 4.476 4.550 -0.000 0.000 0.335 177 Y C -0.274 175.577 175.900 -0.082 0.000 1.212 177 Y CA 0.897 59.109 58.100 0.187 0.000 1.535 177 Y CB 0.336 38.895 38.460 0.165 0.000 1.220 177 Y HN 0.642 nan 8.280 nan 0.000 0.531 178 Q N 8.581 127.848 119.800 -0.888 0.000 4.082 178 Q HA 0.321 4.661 4.340 -0.000 0.000 0.180 178 Q C -3.073 172.076 176.000 -1.419 0.000 0.863 178 Q CA -1.514 53.780 55.803 -0.849 0.000 0.772 178 Q CB 0.692 29.187 28.738 -0.404 0.000 1.527 178 Q HN 0.367 nan 8.270 nan 0.000 0.441 179 P HA 0.210 nan 4.420 nan 0.000 0.272 179 P C -0.369 176.573 177.300 -0.596 0.000 1.223 179 P CA -0.030 62.268 63.100 -1.337 0.000 0.784 179 P CB 0.924 32.157 31.700 -0.779 0.000 0.923 180 A N 1.890 124.494 122.820 -0.361 0.000 2.445 180 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 180 A C 0.343 177.876 177.584 -0.085 0.000 1.075 180 A CA 0.209 52.156 52.037 -0.149 0.000 0.777 180 A CB -0.417 18.550 19.000 -0.056 0.000 1.013 180 A HN 0.693 nan 8.150 nan 0.000 0.493 181 A N 2.958 125.754 122.820 -0.040 0.000 2.423 181 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 181 A C -2.720 174.887 177.584 0.038 0.000 1.104 181 A CA -1.814 50.226 52.037 0.004 0.000 0.757 181 A CB 1.003 20.008 19.000 0.008 0.000 1.313 181 A HN 0.685 nan 8.150 nan 0.000 0.423 182 P HA 0.230 nan 4.420 nan 0.000 0.272 182 P C -2.439 174.916 177.300 0.091 0.000 1.240 182 P CA -1.039 62.115 63.100 0.091 0.000 0.791 182 P CB 0.063 31.829 31.700 0.110 0.000 0.978 183 P HA 0.111 nan 4.420 nan 0.000 0.243 183 P C -0.247 177.097 177.300 0.073 0.000 1.668 183 P CA -0.015 63.124 63.100 0.064 0.000 0.898 183 P CB -0.675 31.052 31.700 0.045 0.000 1.637 184 c N -4.398 114.269 118.600 0.111 0.000 3.336 184 c HA 0.586 5.156 4.570 -0.000 0.000 0.339 184 c C 0.175 174.356 174.090 0.151 0.000 1.468 184 c CA -0.798 55.594 56.329 0.106 0.000 1.287 184 c CB 1.073 43.629 42.510 0.077 0.000 1.682 184 c HN 0.053 nan 8.230 nan 0.000 0.451 185 S N 0.894 116.665 115.700 0.118 0.000 2.552 185 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 185 S C 0.199 174.930 174.600 0.219 0.000 1.304 185 S CA 0.664 58.940 58.200 0.127 0.000 1.063 185 S CB 0.069 63.316 63.200 0.079 0.000 0.848 185 S HN 1.668 nan 8.310 nan 0.000 0.499 186 A N 3.465 126.386 122.820 0.169 0.000 2.608 186 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 186 A C -1.272 176.335 177.584 0.039 0.000 1.066 186 A CA -1.005 51.118 52.037 0.144 0.000 0.676 186 A CB 1.024 20.067 19.000 0.072 0.000 1.277 186 A HN 0.651 nan 8.150 nan 0.000 0.413 187 N N 1.371 120.005 118.700 -0.111 0.000 2.801 187 N HA 0.313 5.053 4.740 -0.000 0.000 0.235 187 N C -0.882 174.424 175.510 -0.340 0.000 1.069 187 N CA -0.022 52.796 53.050 -0.386 0.000 0.946 187 N CB 1.393 39.299 38.487 -0.968 0.000 1.212 187 N HN 0.335 nan 8.380 nan 0.000 0.509 188 V N 2.381 122.329 119.914 0.056 0.000 2.267 188 V HA 0.136 4.256 4.120 -0.000 0.000 0.254 188 V C 0.180 176.594 176.094 0.532 0.000 1.144 188 V CA -0.403 62.023 62.300 0.210 0.000 0.992 188 V CB -0.195 31.723 31.823 0.159 0.000 1.199 188 V HN 0.623 nan 8.190 nan 0.000 0.493 189 W N 2.932 124.375 121.300 0.237 0.000 3.127 189 W HA 0.429 5.089 4.660 -0.000 0.000 0.344 189 W C 0.109 176.721 176.519 0.155 0.000 1.151 189 W CA -0.463 56.993 57.345 0.185 0.000 1.765 189 W CB 0.177 29.692 29.460 0.092 0.000 1.085 189 W HN 0.331 nan 8.180 nan 0.000 0.596 190 V N -0.454 119.706 119.914 0.410 0.000 2.925 190 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 190 V C -1.668 174.737 176.094 0.519 0.000 1.104 190 V CA -0.937 61.470 62.300 0.179 0.000 0.954 190 V CB 2.841 34.309 31.823 -0.592 0.000 1.022 190 V HN -0.117 nan 8.190 nan 0.000 0.427 191 W N 3.213 124.711 121.300 0.330 0.000 2.884 191 W HA 0.481 5.141 4.660 -0.000 0.000 0.336 191 W C -0.591 176.183 176.519 0.426 0.000 1.038 191 W CA -0.921 56.633 57.345 0.348 0.000 1.247 191 W CB 1.760 31.297 29.460 0.130 0.000 1.351 191 W HN 0.728 nan 8.180 nan 0.000 0.446 192 Q N 5.162 125.227 119.800 0.442 0.000 2.389 192 Q HA 0.040 4.380 4.340 -0.000 0.000 0.244 192 Q C 0.361 176.159 176.000 -0.337 0.000 1.056 192 Q CA -0.127 55.733 55.803 0.094 0.000 0.908 192 Q CB 0.395 29.239 28.738 0.177 0.000 1.273 192 Q HN 0.690 nan 8.270 nan 0.000 0.471 193 Y N 1.732 121.576 120.300 -0.760 0.000 2.482 193 Y HA 0.519 5.069 4.550 0.000 0.000 0.270 193 Y C 0.339 176.013 175.900 -0.377 0.000 1.152 193 Y CA -0.020 57.515 58.100 -0.942 0.000 1.292 193 Y CB 0.612 38.120 38.460 -1.587 0.000 1.070 193 Y HN 0.371 nan 8.280 nan 0.000 0.528 194 G N 0.677 109.094 108.800 -0.638 0.000 2.742 194 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 194 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 194 G C -1.694 173.021 174.900 -0.309 0.000 1.436 194 G CA -1.438 43.426 45.100 -0.393 0.000 0.928 194 G HN 0.122 nan 8.290 nan 0.000 0.520 195 R N 1.054 121.446 120.500 -0.179 0.000 2.637 195 R HA 0.538 4.878 4.340 -0.000 0.000 0.291 195 R C -1.099 175.136 176.300 -0.108 0.000 0.963 195 R CA -0.776 55.243 56.100 -0.134 0.000 0.901 195 R CB 1.641 31.888 30.300 -0.089 0.000 1.160 195 R HN 0.573 nan 8.270 nan 0.000 0.457 196 D N 0.766 121.109 120.400 -0.095 0.000 3.437 196 D HA -0.145 4.495 4.640 -0.000 0.000 0.243 196 D C -0.660 175.599 176.300 -0.068 0.000 1.104 196 D CA 0.761 54.721 54.000 -0.068 0.000 1.009 196 D CB -0.831 39.939 40.800 -0.050 0.000 0.937 196 D HN 0.734 nan 8.370 nan 0.000 0.417 197 A N 1.047 123.820 122.820 -0.078 0.000 2.462 197 A HA 0.103 4.423 4.320 -0.000 0.000 0.243 197 A C 1.583 179.143 177.584 -0.040 0.000 1.076 197 A CA 0.310 52.311 52.037 -0.061 0.000 0.773 197 A CB 0.584 19.545 19.000 -0.065 0.000 1.010 197 A HN 0.456 nan 8.150 nan 0.000 0.493 198 E N 1.103 121.284 120.200 -0.031 0.000 2.086 198 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 198 E C 1.195 177.782 176.600 -0.022 0.000 1.012 198 E CA 2.128 58.514 56.400 -0.023 0.000 0.812 198 E CB -0.013 29.676 29.700 -0.019 0.000 0.743 198 E HN 0.529 nan 8.360 nan 0.000 0.453 199 V N -0.452 119.448 119.914 -0.024 0.000 3.565 199 V HA 0.058 4.178 4.120 -0.000 0.000 0.260 199 V C 0.432 176.513 176.094 -0.021 0.000 1.231 199 V CA 0.227 62.514 62.300 -0.023 0.000 1.100 199 V CB 0.764 32.571 31.823 -0.027 0.000 0.807 199 V HN 0.270 nan 8.190 nan 0.000 0.454 200 c N 0.921 119.508 118.600 -0.023 0.000 2.783 200 c HA 0.454 5.024 4.570 -0.000 0.000 0.312 200 c C -2.693 171.388 174.090 -0.013 0.000 1.182 200 c CA -1.241 55.081 56.329 -0.013 0.000 1.432 200 c CB 2.385 44.884 42.510 -0.018 0.000 1.933 200 c HN 0.181 nan 8.230 nan 0.000 0.473 201 P HA 0.212 nan 4.420 nan 0.000 0.225 201 P C -0.429 176.883 177.300 0.020 0.000 1.813 201 P CA 0.483 63.592 63.100 0.014 0.000 1.013 201 P CB -0.010 31.710 31.700 0.033 0.000 1.961 202 V N -1.251 118.638 119.914 -0.042 0.000 3.130 202 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 202 V C -0.796 175.203 176.094 -0.158 0.000 1.158 202 V CA -1.044 61.191 62.300 -0.107 0.000 1.029 202 V CB 2.773 34.447 31.823 -0.249 0.000 1.057 202 V HN -0.053 nan 8.190 nan 0.000 0.436 203 D N 1.675 121.957 120.400 -0.197 0.000 2.277 203 D HA 0.619 5.258 4.640 -0.000 0.000 0.250 203 D C -0.077 175.977 176.300 -0.410 0.000 1.032 203 D CA 0.055 53.908 54.000 -0.244 0.000 0.947 203 D CB 1.982 42.690 40.800 -0.154 0.000 1.159 203 D HN 1.014 nan 8.370 nan 0.000 0.460 204 T N -1.124 113.111 114.554 -0.531 0.000 2.829 204 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 204 T C -0.246 173.975 174.700 -0.798 0.000 0.999 204 T CA -0.947 60.697 62.100 -0.760 0.000 0.983 204 T CB 1.506 69.941 68.868 -0.722 0.000 0.968 204 T HN 0.208 nan 8.240 nan 0.000 0.446 205 N N 1.818 120.152 118.700 -0.610 0.000 2.321 205 N HA 0.604 5.343 4.740 -0.000 0.000 0.290 205 N C -1.344 174.230 175.510 0.106 0.000 1.212 205 N CA -0.658 52.307 53.050 -0.141 0.000 0.767 205 N CB 2.650 41.127 38.487 -0.017 0.000 1.494 205 N HN 0.546 nan 8.380 nan 0.000 0.479 206 L N 0.629 122.100 121.223 0.412 0.000 2.341 206 L HA 0.873 5.213 4.340 -0.000 0.000 0.267 206 L C -0.391 176.804 176.870 0.542 0.000 1.009 206 L CA -0.768 54.391 54.840 0.532 0.000 0.819 206 L CB 1.987 44.441 42.059 0.657 0.000 1.323 206 L HN 0.605 nan 8.230 nan 0.000 0.425 207 A N 0.358 123.356 122.820 0.297 0.000 2.498 207 A HA 0.464 4.784 4.320 -0.000 0.000 0.298 207 A C -1.526 175.858 177.584 -0.334 0.000 1.075 207 A CA -0.570 51.451 52.037 -0.027 0.000 0.714 207 A CB 1.655 20.462 19.000 -0.321 0.000 1.299 207 A HN 0.672 nan 8.150 nan 0.000 0.407 208 D N 0.475 120.610 120.400 -0.442 0.000 2.389 208 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 208 D C 1.060 177.136 176.300 -0.374 0.000 1.128 208 D CA -0.080 53.624 54.000 -0.492 0.000 0.884 208 D CB 0.866 41.362 40.800 -0.507 0.000 1.194 208 D HN 0.602 nan 8.370 nan 0.000 0.441 209 R N 3.075 123.392 120.500 -0.305 0.000 2.193 209 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 209 R C 1.868 178.014 176.300 -0.257 0.000 1.110 209 R CA 0.913 56.887 56.100 -0.210 0.000 0.988 209 R CB 0.170 30.385 30.300 -0.143 0.000 0.871 209 R HN 0.455 nan 8.270 nan 0.000 0.458 210 R N -0.049 120.174 120.500 -0.461 0.000 2.159 210 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 210 R C 2.125 178.211 176.300 -0.356 0.000 1.131 210 R CA 1.117 56.851 56.100 -0.609 0.000 0.982 210 R CB -0.338 29.169 30.300 -1.322 0.000 0.868 210 R HN 0.172 nan 8.270 nan 0.000 0.453 211 L N 0.753 121.849 121.223 -0.211 0.000 2.083 211 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 211 L C 1.766 178.734 176.870 0.163 0.000 1.083 211 L CA 1.642 56.575 54.840 0.155 0.000 0.752 211 L CB -0.178 41.871 42.059 -0.015 0.000 0.899 211 L HN 0.154 nan 8.230 nan 0.000 0.433 212 L N -0.850 120.383 121.223 0.017 0.000 2.141 212 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 212 L C 1.836 178.722 176.870 0.027 0.000 1.094 212 L CA 0.943 55.798 54.840 0.026 0.000 0.763 212 L CB -0.747 41.317 42.059 0.008 0.000 0.908 212 L HN 0.243 nan 8.230 nan 0.000 0.437 213 D N -0.315 120.057 120.400 -0.046 0.000 2.350 213 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 213 D C 1.352 177.403 176.300 -0.415 0.000 0.968 213 D CA 1.124 54.978 54.000 -0.244 0.000 0.894 213 D CB 0.052 40.617 40.800 -0.392 0.000 0.909 213 D HN 0.283 nan 8.370 nan 0.000 0.520 214 F N -0.204 119.817 119.950 0.118 0.000 2.639 214 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 214 F C 0.701 176.601 175.800 0.166 0.000 1.097 214 F CA -0.173 57.916 58.000 0.149 0.000 1.294 214 F CB 0.393 39.516 39.000 0.204 0.000 1.027 214 F HN -0.251 nan 8.300 nan 0.000 0.550 215 L N -0.878 120.490 121.223 0.242 0.000 2.322 215 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 215 L C -0.601 176.424 176.870 0.258 0.000 1.012 215 L CA -1.260 53.725 54.840 0.242 0.000 0.815 215 L CB 1.454 43.622 42.059 0.182 0.000 1.295 215 L HN -0.097 nan 8.230 nan 0.000 0.438 216 Y N 0.000 120.369 120.300 0.115 0.000 2.660 216 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 216 Y CA 0.000 58.151 58.100 0.085 0.000 1.940 216 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 216 Y HN 0.000 nan 8.280 nan 0.000 0.758