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 2x7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATRTQFENS NEIGVFSKLT NTYCLVAVGG SENFYSAFEA ELGDAIPIVH DATA SEQUENCE TTIAGTRIIG RMTAGNRRGL LVPTQTTDQE LQHLRNSLPD SVKIQRVEER DATA SEQUENCE LSALGNVICC NDYVALVHPD IDRETEELIS DVLGVEVFRQ TISGNILVGS DATA SEQUENCE YCSLSNQGGL VHPQTSVQDQ EELSSLLQVP LVAGTVNRGS SVVGAGMVVN DATA SEQUENCE DYLAVTGLDT TAPELSVIES IFRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.221 124.028 122.820 -0.023 0.000 2.318 2 A HA 0.839 5.159 4.320 0.001 0.000 0.317 2 A C -0.436 177.114 177.584 -0.057 0.000 1.159 2 A CA -0.248 51.762 52.037 -0.045 0.000 0.799 2 A CB 0.682 19.676 19.000 -0.011 0.000 1.194 2 A HN 0.662 nan 8.150 nan 0.000 0.479 3 T N 0.897 115.392 114.554 -0.098 0.000 2.926 3 T HA 0.730 5.081 4.350 0.001 0.000 0.289 3 T C -0.223 174.421 174.700 -0.094 0.000 1.054 3 T CA -0.922 61.119 62.100 -0.098 0.000 1.015 3 T CB 1.368 70.151 68.868 -0.141 0.000 1.167 3 T HN 0.669 nan 8.240 nan 0.000 0.526 4 R N 0.049 120.509 120.500 -0.066 0.000 2.740 4 R HA 0.852 5.192 4.340 0.001 0.000 0.282 4 R C -0.778 175.507 176.300 -0.026 0.000 0.969 4 R CA -0.808 55.271 56.100 -0.035 0.000 0.918 4 R CB 2.192 32.487 30.300 -0.009 0.000 1.175 4 R HN 0.807 nan 8.270 nan 0.000 0.464 5 T N 0.307 114.874 114.554 0.021 0.000 2.661 5 T HA 0.304 4.654 4.350 0.001 0.000 0.305 5 T C -1.413 173.376 174.700 0.149 0.000 1.441 5 T CA -0.943 61.202 62.100 0.076 0.000 0.999 5 T CB 2.053 70.970 68.868 0.081 0.000 1.650 5 T HN 0.456 nan 8.240 nan 0.000 0.489 6 Q N -0.282 119.644 119.800 0.210 0.000 2.435 6 Q HA 0.555 4.896 4.340 0.001 0.000 0.282 6 Q C -1.972 174.126 176.000 0.164 0.000 1.020 6 Q CA -0.725 55.186 55.803 0.180 0.000 0.820 6 Q CB 2.936 31.712 28.738 0.063 0.000 1.436 6 Q HN 0.596 nan 8.270 nan 0.000 0.395 7 F N 2.986 122.812 119.950 -0.206 0.000 2.334 7 F HA 0.267 4.794 4.527 0.000 0.000 0.367 7 F C 0.526 176.018 175.800 -0.514 0.000 1.115 7 F CA 0.410 57.981 58.000 -0.715 0.000 1.116 7 F CB 0.087 38.254 39.000 -1.389 0.000 1.230 7 F HN 0.756 nan 8.300 nan 0.000 0.484 8 E N 2.182 122.007 120.200 -0.626 0.000 3.045 8 E HA -0.392 3.959 4.350 0.001 0.000 0.350 8 E C 0.017 176.504 176.600 -0.189 0.000 1.445 8 E CA 1.688 57.852 56.400 -0.393 0.000 1.442 8 E CB -0.772 28.720 29.700 -0.346 0.000 1.762 8 E HN 0.733 nan 8.360 nan 0.000 0.524 9 N N 0.684 119.318 118.700 -0.110 0.000 2.234 9 N HA 0.205 4.945 4.740 0.001 0.000 0.227 9 N C -0.658 174.855 175.510 0.004 0.000 1.151 9 N CA 0.231 53.255 53.050 -0.043 0.000 0.865 9 N CB 1.378 39.846 38.487 -0.032 0.000 1.066 9 N HN 0.184 nan 8.380 nan 0.000 0.515 10 S N -0.099 115.612 115.700 0.019 0.000 2.525 10 S HA 0.304 4.774 4.470 0.001 0.000 0.278 10 S C 0.411 175.090 174.600 0.132 0.000 1.234 10 S CA -0.652 57.608 58.200 0.100 0.000 1.058 10 S CB 0.470 63.784 63.200 0.190 0.000 0.983 10 S HN 0.351 nan 8.310 nan 0.000 0.495 11 N N 2.445 121.223 118.700 0.130 0.000 2.373 11 N HA 0.059 4.799 4.740 0.001 0.000 0.181 11 N C -0.318 175.290 175.510 0.162 0.000 1.082 11 N CA 0.113 53.240 53.050 0.129 0.000 0.885 11 N CB 0.257 38.794 38.487 0.085 0.000 0.977 11 N HN 0.668 nan 8.380 nan 0.000 0.462 12 E N 1.587 121.902 120.200 0.192 0.000 1.842 12 E HA 0.014 4.364 4.350 0.001 0.000 0.278 12 E C 0.617 177.375 176.600 0.263 0.000 1.171 12 E CA -0.130 56.372 56.400 0.171 0.000 1.127 12 E CB 0.226 29.991 29.700 0.107 0.000 1.100 12 E HN 0.332 nan 8.360 nan 0.000 0.456 13 I N 1.024 121.756 120.570 0.270 0.000 2.264 13 I HA -0.170 4.000 4.170 0.001 0.000 0.248 13 I C 2.317 178.598 176.117 0.274 0.000 1.111 13 I CA 1.207 62.737 61.300 0.383 0.000 1.382 13 I CB -1.505 36.694 38.000 0.331 0.000 1.060 13 I HN 0.437 nan 8.210 nan 0.000 0.418 14 G N 0.525 109.401 108.800 0.126 0.000 2.501 14 G HA2 -0.112 3.848 3.960 0.001 0.000 0.220 14 G HA3 -0.112 3.848 3.960 0.001 0.000 0.220 14 G C 1.805 176.671 174.900 -0.057 0.000 1.114 14 G CA 0.716 45.838 45.100 0.037 0.000 0.757 14 G HN 0.321 nan 8.290 nan 0.000 0.559 15 V N -0.370 119.459 119.914 -0.141 0.000 2.591 15 V HA 0.080 4.200 4.120 0.001 0.000 0.249 15 V C 1.806 177.494 176.094 -0.677 0.000 1.053 15 V CA 1.050 63.074 62.300 -0.460 0.000 1.068 15 V CB -0.387 31.013 31.823 -0.704 0.000 0.689 15 V HN 0.371 nan 8.190 nan 0.000 0.462 16 F N 0.349 120.188 119.950 -0.186 0.000 2.653 16 F HA 0.337 4.865 4.527 0.000 0.000 0.304 16 F C 0.882 176.641 175.800 -0.069 0.000 1.092 16 F CA 0.094 57.893 58.000 -0.335 0.000 1.279 16 F CB 0.144 38.570 39.000 -0.957 0.000 1.044 16 F HN 0.169 nan 8.300 nan 0.000 0.564 17 S N -0.454 115.334 115.700 0.147 0.000 2.579 17 S HA 0.723 5.194 4.470 0.001 0.000 0.272 17 S C -1.327 173.307 174.600 0.057 0.000 1.141 17 S CA -0.960 57.308 58.200 0.113 0.000 0.843 17 S CB 2.811 66.102 63.200 0.152 0.000 1.122 17 S HN -0.000 nan 8.310 nan 0.000 0.468 18 K N 0.936 121.355 120.400 0.032 0.000 2.507 18 K HA 0.730 5.051 4.320 0.001 0.000 0.252 18 K C -2.081 174.539 176.600 0.034 0.000 0.943 18 K CA -0.689 55.622 56.287 0.041 0.000 0.808 18 K CB 1.399 33.941 32.500 0.070 0.000 1.142 18 K HN 0.710 nan 8.250 nan 0.000 0.426 19 L N 3.792 125.009 121.223 -0.010 0.000 2.362 19 L HA 0.711 5.051 4.340 0.001 0.000 0.275 19 L C -0.601 176.144 176.870 -0.208 0.000 0.998 19 L CA 0.185 54.984 54.840 -0.067 0.000 0.820 19 L CB 1.903 43.961 42.059 -0.003 0.000 1.270 19 L HN 0.933 nan 8.230 nan 0.000 0.415 20 T N -0.153 114.180 114.554 -0.367 0.000 2.693 20 T HA 0.412 4.763 4.350 0.001 0.000 0.278 20 T C 0.584 175.096 174.700 -0.314 0.000 0.994 20 T CA -0.424 61.410 62.100 -0.445 0.000 1.033 20 T CB 0.895 69.264 68.868 -0.832 0.000 1.342 20 T HN 0.556 nan 8.240 nan 0.000 0.538 21 N N -0.097 118.471 118.700 -0.220 0.000 2.446 21 N HA 0.049 4.789 4.740 0.001 0.000 0.179 21 N C 1.285 176.846 175.510 0.085 0.000 1.054 21 N CA 1.005 54.059 53.050 0.006 0.000 0.905 21 N CB 0.135 38.650 38.487 0.048 0.000 0.973 21 N HN 0.827 nan 8.380 nan 0.000 0.448 22 T N -2.747 111.763 114.554 -0.073 0.000 3.040 22 T HA 0.143 4.493 4.350 0.001 0.000 0.266 22 T C -0.278 174.499 174.700 0.127 0.000 1.005 22 T CA -0.362 61.763 62.100 0.041 0.000 0.906 22 T CB -0.059 68.867 68.868 0.097 0.000 1.082 22 T HN 0.233 nan 8.240 nan 0.000 0.531 23 Y N -1.448 118.883 120.300 0.051 0.000 2.702 23 Y HA 0.706 5.256 4.550 0.001 0.000 0.336 23 Y C -1.543 174.370 175.900 0.023 0.000 1.203 23 Y CA -2.514 55.603 58.100 0.028 0.000 1.072 23 Y CB 0.724 39.182 38.460 -0.003 0.000 1.327 23 Y HN 0.129 nan 8.280 nan 0.000 0.456 24 C N 3.675 123.128 119.300 0.256 0.000 2.481 24 C HA 0.831 5.292 4.460 0.001 0.000 0.324 24 C C -1.283 173.766 174.990 0.097 0.000 1.170 24 C CA -0.649 58.448 59.018 0.131 0.000 1.361 24 C CB 0.036 27.810 27.740 0.057 0.000 1.977 24 C HN 0.864 nan 8.230 nan 0.000 0.459 25 L N 6.866 128.132 121.223 0.071 0.000 2.307 25 L HA 0.819 5.159 4.340 0.001 0.000 0.284 25 L C -0.062 176.775 176.870 -0.055 0.000 1.023 25 L CA -0.499 54.352 54.840 0.018 0.000 0.810 25 L CB 1.571 43.658 42.059 0.046 0.000 1.231 25 L HN 0.649 nan 8.230 nan 0.000 0.423 26 V N -0.117 119.766 119.914 -0.051 0.000 2.962 26 V HA 0.836 4.956 4.120 0.001 0.000 0.313 26 V C 0.192 176.349 176.094 0.105 0.000 1.099 26 V CA -0.998 61.309 62.300 0.011 0.000 0.971 26 V CB 1.614 33.396 31.823 -0.069 0.000 1.028 26 V HN 0.824 nan 8.190 nan 0.000 0.430 27 A N 2.380 125.317 122.820 0.195 0.000 2.498 27 A HA 0.456 4.776 4.320 0.001 0.000 0.239 27 A C 1.400 179.145 177.584 0.269 0.000 1.068 27 A CA 0.320 52.454 52.037 0.163 0.000 0.766 27 A CB 0.563 19.574 19.000 0.018 0.000 1.003 27 A HN 2.198 nan 8.150 nan 0.000 0.497 28 V N 1.229 121.283 119.914 0.233 0.000 2.392 28 V HA -0.029 4.091 4.120 0.001 0.000 0.249 28 V C 1.404 177.692 176.094 0.323 0.000 1.059 28 V CA 1.922 64.389 62.300 0.279 0.000 1.051 28 V CB -1.235 30.715 31.823 0.212 0.000 0.658 28 V HN 1.117 nan 8.190 nan 0.000 0.455 29 G N 0.501 109.461 108.800 0.267 0.000 4.084 29 G HA2 0.566 4.526 3.960 0.001 0.000 0.293 29 G HA3 0.566 4.526 3.960 0.001 0.000 0.293 29 G C 0.332 175.214 174.900 -0.030 0.000 1.303 29 G CA 0.272 45.467 45.100 0.157 0.000 1.289 29 G HN 0.842 nan 8.290 nan 0.000 0.609 30 G N 0.339 109.076 108.800 -0.105 0.000 2.522 30 G HA2 0.513 4.474 3.960 0.001 0.000 0.304 30 G HA3 0.513 4.474 3.960 0.001 0.000 0.304 30 G C 0.414 174.874 174.900 -0.734 0.000 1.210 30 G CA 0.086 44.766 45.100 -0.700 0.000 0.960 30 G HN 0.620 nan 8.290 nan 0.000 0.497 31 S N -1.476 113.820 115.700 -0.673 0.000 2.713 31 S HA 0.282 4.753 4.470 0.001 0.000 0.283 31 S C 1.087 175.525 174.600 -0.270 0.000 1.161 31 S CA -0.040 57.937 58.200 -0.372 0.000 0.999 31 S CB 1.991 65.020 63.200 -0.285 0.000 1.039 31 S HN 0.760 nan 8.310 nan 0.000 0.548 32 E N 0.889 121.050 120.200 -0.066 0.000 2.077 32 E HA -0.273 4.077 4.350 0.001 0.000 0.193 32 E C 1.831 178.475 176.600 0.074 0.000 0.989 32 E CA 1.356 57.798 56.400 0.069 0.000 0.800 32 E CB -0.369 29.376 29.700 0.075 0.000 0.746 32 E HN 0.833 nan 8.360 nan 0.000 0.452 33 N N -0.954 117.762 118.700 0.028 0.000 2.149 33 N HA -0.204 4.537 4.740 0.001 0.000 0.188 33 N C 1.853 177.422 175.510 0.098 0.000 1.019 33 N CA 0.952 54.029 53.050 0.046 0.000 0.857 33 N CB -0.150 38.347 38.487 0.015 0.000 0.997 33 N HN 0.168 nan 8.380 nan 0.000 0.426 34 F N 0.679 120.591 119.950 -0.065 0.000 2.098 34 F HA -0.057 4.471 4.527 0.001 0.000 0.294 34 F C 1.728 177.688 175.800 0.267 0.000 1.107 34 F CA 1.228 59.245 58.000 0.030 0.000 1.234 34 F CB -0.718 38.197 39.000 -0.141 0.000 1.002 34 F HN 0.065 nan 8.300 nan 0.000 0.472 35 Y N -0.043 120.352 120.300 0.158 0.000 2.165 35 Y HA -0.275 4.275 4.550 0.001 0.000 0.286 35 Y C 2.786 178.763 175.900 0.127 0.000 1.155 35 Y CA 0.831 58.980 58.100 0.082 0.000 1.164 35 Y CB -0.688 37.857 38.460 0.142 0.000 0.978 35 Y HN 0.035 nan 8.280 nan 0.000 0.513 36 S N 0.243 116.098 115.700 0.258 0.000 2.374 36 S HA -0.302 4.168 4.470 0.001 0.000 0.227 36 S C 2.277 176.927 174.600 0.084 0.000 1.037 36 S CA 0.994 59.285 58.200 0.152 0.000 1.024 36 S CB -0.649 62.610 63.200 0.098 0.000 0.861 36 S HN 0.553 nan 8.310 nan 0.000 0.456 37 A N 0.478 123.306 122.820 0.013 0.000 2.009 37 A HA -0.154 4.167 4.320 0.001 0.000 0.222 37 A C 1.735 179.118 177.584 -0.335 0.000 1.175 37 A CA 1.781 53.695 52.037 -0.204 0.000 0.651 37 A CB -0.702 18.076 19.000 -0.370 0.000 0.815 37 A HN 0.524 nan 8.150 nan 0.000 0.459 38 F N -1.551 118.347 119.950 -0.086 0.000 2.315 38 F HA 0.169 4.696 4.527 0.001 0.000 0.284 38 F C 2.231 178.029 175.800 -0.003 0.000 1.049 38 F CA 0.748 58.717 58.000 -0.051 0.000 1.323 38 F CB -0.796 38.161 39.000 -0.071 0.000 1.113 38 F HN 0.113 nan 8.300 nan 0.000 0.544 39 E N 0.736 121.074 120.200 0.231 0.000 2.114 39 E HA -0.255 4.095 4.350 0.001 0.000 0.199 39 E C 2.276 178.929 176.600 0.088 0.000 1.008 39 E CA 1.424 57.908 56.400 0.140 0.000 0.810 39 E CB -0.319 29.460 29.700 0.132 0.000 0.739 39 E HN 0.350 nan 8.360 nan 0.000 0.456 40 A N 0.475 123.335 122.820 0.067 0.000 2.019 40 A HA -0.207 4.114 4.320 0.001 0.000 0.219 40 A C 1.632 179.231 177.584 0.024 0.000 1.164 40 A CA 1.523 53.581 52.037 0.035 0.000 0.644 40 A CB -0.110 18.899 19.000 0.015 0.000 0.805 40 A HN 0.198 nan 8.150 nan 0.000 0.449 41 E N -1.520 118.696 120.200 0.026 0.000 2.562 41 E HA 0.292 4.642 4.350 0.001 0.000 0.214 41 E C 1.033 177.670 176.600 0.063 0.000 0.979 41 E CA -0.150 56.267 56.400 0.029 0.000 1.002 41 E CB 0.430 30.134 29.700 0.006 0.000 1.048 41 E HN 0.526 nan 8.360 nan 0.000 0.488 42 L N -0.344 120.930 121.223 0.084 0.000 2.575 42 L HA 0.245 4.585 4.340 0.001 0.000 0.228 42 L C 1.474 178.379 176.870 0.058 0.000 1.075 42 L CA 0.316 55.218 54.840 0.103 0.000 0.867 42 L CB -0.166 41.989 42.059 0.159 0.000 1.097 42 L HN 0.190 nan 8.230 nan 0.000 0.485 43 G N 1.355 110.187 108.800 0.053 0.000 2.632 43 G HA2 -0.459 3.502 3.960 0.001 0.000 0.322 43 G HA3 -0.459 3.502 3.960 0.001 0.000 0.322 43 G C 0.491 175.409 174.900 0.030 0.000 1.326 43 G CA 0.801 45.922 45.100 0.035 0.000 0.986 43 G HN 0.385 nan 8.290 nan 0.000 0.541 44 D N 1.305 121.713 120.400 0.014 0.000 2.319 44 D HA 0.456 5.096 4.640 0.001 0.000 0.230 44 D C 2.235 178.536 176.300 0.002 0.000 1.094 44 D CA 1.455 55.460 54.000 0.009 0.000 0.856 44 D CB -0.532 40.270 40.800 0.003 0.000 0.915 44 D HN 0.694 nan 8.370 nan 0.000 0.517 45 A N 0.420 123.238 122.820 -0.003 0.000 1.835 45 A HA 0.058 4.378 4.320 0.001 0.000 0.215 45 A C 1.322 178.903 177.584 -0.004 0.000 1.199 45 A CA 1.269 53.289 52.037 -0.028 0.000 0.615 45 A CB -0.351 18.607 19.000 -0.070 0.000 0.838 45 A HN 0.474 nan 8.150 nan 0.000 0.444 46 I N -4.098 116.493 120.570 0.035 0.000 2.785 46 I HA 0.605 4.775 4.170 0.001 0.000 0.302 46 I C -3.124 173.039 176.117 0.076 0.000 1.069 46 I CA -2.965 58.374 61.300 0.066 0.000 1.045 46 I CB 1.986 40.052 38.000 0.110 0.000 1.236 46 I HN -0.141 nan 8.210 nan 0.000 0.429 47 P HA 0.253 nan 4.420 nan 0.000 0.264 47 P C -0.825 176.519 177.300 0.074 0.000 1.193 47 P CA 0.333 63.469 63.100 0.061 0.000 0.763 47 P CB 0.369 32.100 31.700 0.051 0.000 0.810 48 I N 3.476 124.074 120.570 0.047 0.000 2.412 48 I HA 0.147 4.318 4.170 0.001 0.000 0.279 48 I C -0.374 175.781 176.117 0.062 0.000 1.063 48 I CA -0.848 60.478 61.300 0.045 0.000 1.193 48 I CB 1.043 39.067 38.000 0.039 0.000 1.370 48 I HN -0.018 nan 8.210 nan 0.000 0.479 49 V N 5.456 125.397 119.914 0.045 0.000 2.408 49 V HA 0.185 4.305 4.120 0.001 0.000 0.267 49 V C 0.487 176.661 176.094 0.133 0.000 1.047 49 V CA -0.467 61.849 62.300 0.026 0.000 0.937 49 V CB 0.019 31.774 31.823 -0.114 0.000 0.999 49 V HN 0.572 nan 8.190 nan 0.000 0.472 50 H N 2.939 121.996 119.070 -0.021 0.000 2.652 50 H HA 0.546 5.102 4.556 0.001 0.000 0.349 50 H C 0.307 175.713 175.328 0.130 0.000 1.099 50 H CA 0.027 56.099 56.048 0.041 0.000 1.417 50 H CB 1.644 31.424 29.762 0.030 0.000 1.457 50 H HN 0.694 nan 8.280 nan 0.000 0.568 51 T N 1.094 115.778 114.554 0.217 0.000 2.700 51 T HA 0.244 4.594 4.350 0.001 0.000 0.307 51 T C -1.194 173.580 174.700 0.123 0.000 1.580 51 T CA -0.747 61.461 62.100 0.180 0.000 0.992 51 T CB 1.418 70.333 68.868 0.079 0.000 1.577 51 T HN 0.763 nan 8.240 nan 0.000 0.496 52 T N 0.812 115.427 114.554 0.102 0.000 2.916 52 T HA 0.812 5.163 4.350 0.001 0.000 0.292 52 T C -1.143 173.580 174.700 0.039 0.000 1.055 52 T CA -0.872 61.267 62.100 0.065 0.000 1.009 52 T CB 1.390 70.297 68.868 0.066 0.000 1.118 52 T HN 0.480 nan 8.240 nan 0.000 0.497 53 I N 1.522 122.101 120.570 0.015 0.000 2.468 53 I HA 0.547 4.717 4.170 0.001 0.000 0.285 53 I C 0.912 177.027 176.117 -0.003 0.000 1.039 53 I CA -0.547 60.752 61.300 -0.000 0.000 1.074 53 I CB 0.594 38.584 38.000 -0.017 0.000 1.228 53 I HN 1.229 nan 8.210 nan 0.000 0.436 54 A N 4.875 127.695 122.820 0.000 0.000 2.860 54 A HA -0.110 4.211 4.320 0.001 0.000 0.267 54 A C 1.491 179.077 177.584 0.003 0.000 1.421 54 A CA 1.662 53.698 52.037 -0.002 0.000 0.831 54 A CB -1.836 17.159 19.000 -0.010 0.000 1.041 54 A HN 2.080 nan 8.150 nan 0.000 0.623 55 G N -2.875 105.932 108.800 0.012 0.000 2.199 55 G HA2 -0.014 3.946 3.960 0.001 0.000 0.254 55 G HA3 -0.014 3.946 3.960 0.001 0.000 0.254 55 G C 1.209 176.121 174.900 0.021 0.000 0.982 55 G CA 1.599 46.709 45.100 0.018 0.000 0.632 55 G HN 2.778 nan 8.290 nan 0.000 0.529 56 T N -2.631 111.929 114.554 0.011 0.000 2.881 56 T HA 0.705 5.055 4.350 0.001 0.000 0.278 56 T C 0.963 175.671 174.700 0.013 0.000 0.982 56 T CA -0.180 61.925 62.100 0.008 0.000 0.989 56 T CB 1.734 70.591 68.868 -0.018 0.000 1.058 56 T HN 0.187 nan 8.240 nan 0.000 0.529 57 R N 0.270 120.782 120.500 0.020 0.000 2.397 57 R HA 0.291 4.631 4.340 0.001 0.000 0.241 57 R C 0.947 177.208 176.300 -0.064 0.000 0.914 57 R CA -0.009 56.109 56.100 0.031 0.000 1.071 57 R CB -0.139 30.231 30.300 0.116 0.000 1.116 57 R HN 0.778 nan 8.270 nan 0.000 0.524 58 I N -0.226 120.248 120.570 -0.161 0.000 3.525 58 I HA 0.105 4.275 4.170 0.001 0.000 0.311 58 I C 1.395 177.364 176.117 -0.248 0.000 1.329 58 I CA -0.112 60.963 61.300 -0.375 0.000 1.382 58 I CB -0.345 37.436 38.000 -0.365 0.000 1.328 58 I HN 0.033 nan 8.210 nan 0.000 0.493 59 I N -0.379 120.097 120.570 -0.156 0.000 2.399 59 I HA -0.076 4.095 4.170 0.001 0.000 0.254 59 I C 2.138 178.201 176.117 -0.090 0.000 1.146 59 I CA 1.740 62.988 61.300 -0.088 0.000 1.412 59 I CB -0.650 37.329 38.000 -0.035 0.000 1.076 59 I HN 0.329 nan 8.210 nan 0.000 0.432 60 G N 0.932 109.652 108.800 -0.134 0.000 2.408 60 G HA2 -0.123 3.837 3.960 0.001 0.000 0.217 60 G HA3 -0.123 3.837 3.960 0.001 0.000 0.217 60 G C 1.737 176.574 174.900 -0.106 0.000 1.150 60 G CA 0.251 45.291 45.100 -0.099 0.000 0.776 60 G HN 0.276 nan 8.290 nan 0.000 0.542 61 R N -0.366 120.042 120.500 -0.154 0.000 2.173 61 R HA 0.246 4.587 4.340 0.001 0.000 0.208 61 R C 2.199 178.447 176.300 -0.087 0.000 1.035 61 R CA 0.188 56.214 56.100 -0.125 0.000 1.004 61 R CB -0.332 29.872 30.300 -0.161 0.000 0.917 61 R HN 0.315 nan 8.270 nan 0.000 0.462 62 M N 0.651 120.198 119.600 -0.088 0.000 2.558 62 M HA 0.026 4.506 4.480 0.001 0.000 0.255 62 M C 0.715 176.991 176.300 -0.039 0.000 1.113 62 M CA 0.607 55.871 55.300 -0.060 0.000 1.097 62 M CB -0.424 32.140 32.600 -0.061 0.000 1.426 62 M HN 0.028 nan 8.290 nan 0.000 0.488 63 T N -1.923 112.611 114.554 -0.033 0.000 2.887 63 T HA 0.850 5.200 4.350 0.001 0.000 0.292 63 T C -0.973 173.727 174.700 0.000 0.000 1.087 63 T CA -0.798 61.294 62.100 -0.013 0.000 1.009 63 T CB 2.826 71.691 68.868 -0.005 0.000 1.203 63 T HN 0.148 nan 8.240 nan 0.000 0.518 64 A N -0.359 122.471 122.820 0.016 0.000 2.549 64 A HA 1.034 5.354 4.320 0.001 0.000 0.297 64 A C -0.042 177.572 177.584 0.049 0.000 1.061 64 A CA -0.287 51.766 52.037 0.026 0.000 0.690 64 A CB 1.376 20.388 19.000 0.019 0.000 1.287 64 A HN 2.118 nan 8.150 nan 0.000 0.402 65 G N 0.495 109.331 108.800 0.060 0.000 2.313 65 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 65 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 65 G C -1.400 173.536 174.900 0.060 0.000 1.356 65 G CA 0.066 45.222 45.100 0.093 0.000 0.833 65 G HN 1.740 nan 8.290 nan 0.000 0.552 66 N N -2.061 116.677 118.700 0.063 0.000 3.479 66 N HA 0.360 5.100 4.740 0.001 0.000 0.336 66 N C 1.425 176.914 175.510 -0.034 0.000 1.623 66 N CA -0.202 52.821 53.050 -0.046 0.000 0.759 66 N CB 0.214 38.669 38.487 -0.054 0.000 2.016 66 N HN 0.731 nan 8.380 nan 0.000 0.637 67 R N -0.358 120.089 120.500 -0.088 0.000 2.127 67 R HA 0.076 4.416 4.340 0.001 0.000 0.238 67 R C 1.473 177.829 176.300 0.093 0.000 1.134 67 R CA 1.127 57.210 56.100 -0.028 0.000 0.975 67 R CB -0.288 29.979 30.300 -0.055 0.000 0.865 67 R HN 0.430 nan 8.270 nan 0.000 0.447 68 R N 0.541 121.070 120.500 0.049 0.000 2.127 68 R HA 0.149 4.489 4.340 0.001 0.000 0.217 68 R C 0.552 176.891 176.300 0.066 0.000 1.074 68 R CA 0.910 57.038 56.100 0.046 0.000 0.991 68 R CB 0.608 30.910 30.300 0.003 0.000 0.895 68 R HN 0.398 nan 8.270 nan 0.000 0.450 69 G N -0.195 108.660 108.800 0.091 0.000 2.660 69 G HA2 0.488 4.448 3.960 0.001 0.000 0.290 69 G HA3 0.488 4.448 3.960 0.001 0.000 0.290 69 G C -2.278 172.681 174.900 0.098 0.000 1.432 69 G CA -0.602 44.538 45.100 0.066 0.000 0.807 69 G HN -0.015 nan 8.290 nan 0.000 0.485 70 L N -0.042 121.199 121.223 0.030 0.000 2.410 70 L HA 0.771 5.112 4.340 0.001 0.000 0.270 70 L C -1.171 175.696 176.870 -0.005 0.000 0.983 70 L CA -0.697 54.157 54.840 0.023 0.000 0.822 70 L CB 1.850 43.864 42.059 -0.076 0.000 1.285 70 L HN 0.462 nan 8.230 nan 0.000 0.409 71 L N 5.788 127.015 121.223 0.007 0.000 2.307 71 L HA 0.802 5.142 4.340 0.001 0.000 0.284 71 L C -0.575 176.288 176.870 -0.011 0.000 1.023 71 L CA -0.975 53.863 54.840 -0.004 0.000 0.810 71 L CB 1.800 43.861 42.059 0.002 0.000 1.231 71 L HN 0.533 nan 8.230 nan 0.000 0.423 72 V N 1.191 121.094 119.914 -0.019 0.000 2.823 72 V HA 0.699 4.820 4.120 0.001 0.000 0.312 72 V C -2.580 173.502 176.094 -0.019 0.000 1.072 72 V CA -2.347 59.940 62.300 -0.021 0.000 0.937 72 V CB 1.758 33.565 31.823 -0.028 0.000 1.013 72 V HN 0.499 nan 8.190 nan 0.000 0.430 73 P HA 0.133 nan 4.420 nan 0.000 0.270 73 P C 0.758 178.048 177.300 -0.017 0.000 1.223 73 P CA 0.275 63.364 63.100 -0.019 0.000 0.785 73 P CB 0.639 32.326 31.700 -0.022 0.000 0.923 74 T N 1.121 115.666 114.554 -0.016 0.000 2.720 74 T HA -0.197 4.153 4.350 0.001 0.000 0.268 74 T C 1.560 176.253 174.700 -0.012 0.000 1.037 74 T CA 1.797 63.889 62.100 -0.014 0.000 1.144 74 T CB -0.680 68.180 68.868 -0.014 0.000 0.864 74 T HN 0.515 nan 8.240 nan 0.000 0.444 75 Q N 1.383 121.176 119.800 -0.012 0.000 2.561 75 Q HA 0.060 4.400 4.340 0.001 0.000 0.217 75 Q C 0.581 176.576 176.000 -0.008 0.000 0.980 75 Q CA 0.449 56.246 55.803 -0.010 0.000 0.927 75 Q CB -0.669 28.063 28.738 -0.010 0.000 0.980 75 Q HN 0.345 nan 8.270 nan 0.000 0.525 76 T N 1.650 116.198 114.554 -0.009 0.000 2.853 76 T HA 0.127 4.478 4.350 0.001 0.000 0.298 76 T C 0.482 175.181 174.700 -0.003 0.000 0.978 76 T CA -0.022 62.074 62.100 -0.007 0.000 1.152 76 T CB 0.548 69.409 68.868 -0.012 0.000 0.914 76 T HN 0.400 nan 8.240 nan 0.000 0.539 77 T N 0.902 115.458 114.554 0.003 0.000 2.860 77 T HA 0.115 4.466 4.350 0.001 0.000 0.299 77 T C 1.015 175.719 174.700 0.007 0.000 1.045 77 T CA -0.838 61.265 62.100 0.005 0.000 1.071 77 T CB 0.737 69.610 68.868 0.009 0.000 0.985 77 T HN 0.452 nan 8.240 nan 0.000 0.537 78 D N 0.219 120.622 120.400 0.005 0.000 2.218 78 D HA -0.132 4.509 4.640 0.001 0.000 0.204 78 D C 1.872 178.180 176.300 0.013 0.000 0.976 78 D CA 1.143 55.146 54.000 0.005 0.000 0.853 78 D CB 0.024 40.825 40.800 0.002 0.000 0.939 78 D HN 0.794 nan 8.370 nan 0.000 0.481 79 Q N 0.781 120.591 119.800 0.017 0.000 2.083 79 Q HA -0.144 4.196 4.340 0.001 0.000 0.198 79 Q C 1.710 177.743 176.000 0.055 0.000 0.969 79 Q CA 1.052 56.870 55.803 0.025 0.000 0.838 79 Q CB 0.210 28.957 28.738 0.014 0.000 0.900 79 Q HN 0.281 nan 8.270 nan 0.000 0.436 80 E N 0.292 120.523 120.200 0.053 0.000 2.106 80 E HA -0.189 4.161 4.350 0.001 0.000 0.192 80 E C 2.013 178.644 176.600 0.051 0.000 0.984 80 E CA 0.865 57.311 56.400 0.078 0.000 0.806 80 E CB -0.059 29.670 29.700 0.049 0.000 0.750 80 E HN 0.239 nan 8.360 nan 0.000 0.458 81 L N 1.460 122.695 121.223 0.020 0.000 2.027 81 L HA -0.215 4.125 4.340 0.001 0.000 0.206 81 L C 2.470 179.339 176.870 -0.002 0.000 1.074 81 L CA 1.857 56.694 54.840 -0.006 0.000 0.745 81 L CB -0.475 41.578 42.059 -0.010 0.000 0.898 81 L HN 0.077 nan 8.230 nan 0.000 0.433 82 Q N -1.504 118.310 119.800 0.023 0.000 2.084 82 Q HA -0.294 4.046 4.340 0.001 0.000 0.202 82 Q C 2.332 178.371 176.000 0.066 0.000 0.978 82 Q CA 1.900 57.720 55.803 0.029 0.000 0.844 82 Q CB -0.380 28.376 28.738 0.030 0.000 0.898 82 Q HN 0.758 nan 8.270 nan 0.000 0.426 83 H N -0.241 118.814 119.070 -0.026 0.000 2.387 83 H HA -0.100 4.456 4.556 0.001 0.000 0.299 83 H C 1.994 177.298 175.328 -0.040 0.000 1.090 83 H CA 1.130 57.161 56.048 -0.028 0.000 1.332 83 H CB 0.157 29.908 29.762 -0.018 0.000 1.386 83 H HN 0.288 nan 8.280 nan 0.000 0.516 84 L N 0.253 121.381 121.223 -0.159 0.000 2.023 84 L HA -0.139 4.201 4.340 0.001 0.000 0.205 84 L C 2.987 179.748 176.870 -0.182 0.000 1.073 84 L CA 1.170 55.860 54.840 -0.251 0.000 0.745 84 L CB -0.408 41.540 42.059 -0.185 0.000 0.900 84 L HN 0.223 nan 8.230 nan 0.000 0.435 85 R N 0.330 120.765 120.500 -0.107 0.000 2.103 85 R HA -0.196 4.145 4.340 0.001 0.000 0.242 85 R C 2.048 178.307 176.300 -0.069 0.000 1.142 85 R CA 1.885 57.935 56.100 -0.083 0.000 0.960 85 R CB -0.154 30.117 30.300 -0.048 0.000 0.858 85 R HN 0.429 nan 8.270 nan 0.000 0.439 86 N N -0.163 118.510 118.700 -0.046 0.000 2.188 86 N HA -0.080 4.660 4.740 0.001 0.000 0.184 86 N C 1.699 177.185 175.510 -0.040 0.000 1.018 86 N CA 1.611 54.649 53.050 -0.020 0.000 0.858 86 N CB -0.128 38.378 38.487 0.030 0.000 0.989 86 N HN 0.181 nan 8.380 nan 0.000 0.426 87 S N 0.490 116.133 115.700 -0.095 0.000 2.406 87 S HA 0.083 4.554 4.470 0.001 0.000 0.224 87 S C 0.712 175.249 174.600 -0.106 0.000 1.030 87 S CA 0.113 58.247 58.200 -0.109 0.000 0.958 87 S CB 0.114 63.185 63.200 -0.215 0.000 0.811 87 S HN 0.062 nan 8.310 nan 0.000 0.489 88 L N 3.271 124.405 121.223 -0.150 0.000 2.395 88 L HA 0.335 4.675 4.340 0.001 0.000 0.269 88 L C -1.994 174.827 176.870 -0.082 0.000 1.133 88 L CA -2.049 52.701 54.840 -0.150 0.000 0.812 88 L CB -0.501 41.380 42.059 -0.295 0.000 1.125 88 L HN 0.038 nan 8.230 nan 0.000 0.452 89 P HA -0.065 nan 4.420 nan 0.000 0.267 89 P C 0.037 177.327 177.300 -0.018 0.000 1.201 89 P CA -0.130 62.967 63.100 -0.005 0.000 0.775 89 P CB 0.710 32.431 31.700 0.034 0.000 0.854 90 D N 1.575 121.968 120.400 -0.011 0.000 2.218 90 D HA -0.142 4.499 4.640 0.001 0.000 0.204 90 D C 1.611 177.907 176.300 -0.007 0.000 0.976 90 D CA 1.734 55.726 54.000 -0.014 0.000 0.853 90 D CB -0.323 40.471 40.800 -0.009 0.000 0.939 90 D HN 0.370 nan 8.370 nan 0.000 0.481 91 S N -0.731 114.973 115.700 0.005 0.000 2.507 91 S HA -0.049 4.422 4.470 0.001 0.000 0.235 91 S C 0.984 175.595 174.600 0.017 0.000 0.988 91 S CA -0.078 58.130 58.200 0.012 0.000 0.944 91 S CB -0.114 63.099 63.200 0.022 0.000 0.762 91 S HN 0.098 nan 8.310 nan 0.000 0.526 92 V N 2.051 121.972 119.914 0.011 0.000 2.407 92 V HA 0.450 4.571 4.120 0.001 0.000 0.278 92 V C -0.216 175.862 176.094 -0.027 0.000 1.037 92 V CA -1.002 61.304 62.300 0.011 0.000 0.900 92 V CB 1.291 33.121 31.823 0.013 0.000 0.983 92 V HN 0.416 nan 8.190 nan 0.000 0.459 93 K N 6.693 127.084 120.400 -0.015 0.000 2.205 93 K HA 0.530 4.851 4.320 0.001 0.000 0.279 93 K C -0.916 175.660 176.600 -0.040 0.000 1.027 93 K CA -0.520 55.752 56.287 -0.025 0.000 0.932 93 K CB 0.871 33.363 32.500 -0.013 0.000 1.032 93 K HN 0.749 nan 8.250 nan 0.000 0.466 94 I N 4.038 124.578 120.570 -0.051 0.000 2.382 94 I HA 0.184 4.354 4.170 0.001 0.000 0.286 94 I C -0.643 175.451 176.117 -0.039 0.000 1.002 94 I CA -0.829 60.436 61.300 -0.059 0.000 1.135 94 I CB 1.722 39.673 38.000 -0.082 0.000 1.288 94 I HN 0.579 nan 8.210 nan 0.000 0.448 95 Q N 6.019 125.801 119.800 -0.030 0.000 2.356 95 Q HA 0.483 4.824 4.340 0.001 0.000 0.270 95 Q C -1.030 174.958 176.000 -0.021 0.000 1.058 95 Q CA -0.636 55.154 55.803 -0.022 0.000 0.802 95 Q CB 1.938 30.666 28.738 -0.017 0.000 1.303 95 Q HN 0.481 nan 8.270 nan 0.000 0.444 96 R N 1.493 121.982 120.500 -0.019 0.000 2.390 96 R HA 0.575 4.915 4.340 0.001 0.000 0.291 96 R C -0.855 175.436 176.300 -0.015 0.000 1.070 96 R CA -0.469 55.620 56.100 -0.017 0.000 1.014 96 R CB 1.064 31.354 30.300 -0.016 0.000 1.007 96 R HN 0.407 nan 8.270 nan 0.000 0.466 97 V N 2.279 122.184 119.914 -0.015 0.000 2.604 97 V HA 0.196 4.316 4.120 0.001 0.000 0.305 97 V C -0.253 175.831 176.094 -0.017 0.000 1.043 97 V CA -0.783 61.508 62.300 -0.015 0.000 0.888 97 V CB 2.001 33.817 31.823 -0.013 0.000 0.995 97 V HN 0.630 nan 8.190 nan 0.000 0.429 98 E N 3.984 124.174 120.200 -0.017 0.000 2.103 98 E HA 0.436 4.787 4.350 0.001 0.000 0.254 98 E C -0.845 175.741 176.600 -0.024 0.000 0.940 98 E CA -0.334 56.054 56.400 -0.019 0.000 0.771 98 E CB 1.267 30.957 29.700 -0.017 0.000 1.153 98 E HN 0.920 nan 8.360 nan 0.000 0.428 99 E N 1.354 121.537 120.200 -0.029 0.000 2.308 99 E HA 0.350 4.700 4.350 0.001 0.000 0.275 99 E C -0.053 176.517 176.600 -0.049 0.000 0.890 99 E CA -0.810 55.565 56.400 -0.041 0.000 0.754 99 E CB 0.944 30.619 29.700 -0.042 0.000 1.207 99 E HN 0.291 nan 8.360 nan 0.000 0.426 100 R N 2.737 123.201 120.500 -0.061 0.000 2.543 100 R HA 0.349 4.690 4.340 0.001 0.000 0.323 100 R C 0.333 176.582 176.300 -0.086 0.000 1.002 100 R CA -0.273 55.791 56.100 -0.060 0.000 1.106 100 R CB -0.245 30.028 30.300 -0.044 0.000 1.280 100 R HN 0.521 nan 8.270 nan 0.000 0.549 101 L N 0.002 121.141 121.223 -0.141 0.000 2.017 101 L HA -0.026 4.315 4.340 0.001 0.000 0.208 101 L C 1.171 177.960 176.870 -0.136 0.000 1.073 101 L CA 1.279 55.981 54.840 -0.231 0.000 0.745 101 L CB -0.265 41.481 42.059 -0.523 0.000 0.894 101 L HN 0.361 nan 8.230 nan 0.000 0.432 102 S N -2.712 112.935 115.700 -0.089 0.000 2.680 102 S HA 0.595 5.066 4.470 0.001 0.000 0.276 102 S C -1.493 173.089 174.600 -0.030 0.000 1.189 102 S CA -0.294 57.886 58.200 -0.034 0.000 0.909 102 S CB 0.273 63.479 63.200 0.011 0.000 1.227 102 S HN 0.117 nan 8.310 nan 0.000 0.501 103 A N 1.386 124.193 122.820 -0.022 0.000 2.425 103 A HA 0.486 4.807 4.320 0.001 0.000 0.249 103 A C 1.427 178.999 177.584 -0.019 0.000 1.084 103 A CA -0.189 51.831 52.037 -0.029 0.000 0.781 103 A CB -0.477 18.497 19.000 -0.044 0.000 1.019 103 A HN 0.839 nan 8.150 nan 0.000 0.490 104 L N 2.683 123.894 121.223 -0.020 0.000 2.034 104 L HA -0.269 4.072 4.340 0.001 0.000 0.217 104 L C 2.678 179.547 176.870 -0.002 0.000 1.077 104 L CA 1.873 56.707 54.840 -0.009 0.000 0.769 104 L CB -0.565 41.487 42.059 -0.011 0.000 0.890 104 L HN 0.938 nan 8.230 nan 0.000 0.435 105 G N -0.980 107.810 108.800 -0.017 0.000 2.498 105 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 105 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 105 G C 1.236 176.129 174.900 -0.013 0.000 1.119 105 G CA 1.069 46.157 45.100 -0.019 0.000 0.766 105 G HN 0.555 nan 8.290 nan 0.000 0.552 106 N N -0.781 117.918 118.700 -0.002 0.000 2.415 106 N HA 0.045 4.786 4.740 0.001 0.000 0.174 106 N C 1.860 177.414 175.510 0.074 0.000 1.048 106 N CA 0.127 53.188 53.050 0.018 0.000 0.895 106 N CB 0.395 38.894 38.487 0.020 0.000 1.036 106 N HN 0.147 nan 8.380 nan 0.000 0.449 107 V N 1.386 121.347 119.914 0.077 0.000 2.788 107 V HA 0.090 4.210 4.120 0.001 0.000 0.251 107 V C 0.679 176.835 176.094 0.104 0.000 1.068 107 V CA 0.947 63.321 62.300 0.124 0.000 1.090 107 V CB -0.074 31.795 31.823 0.078 0.000 0.710 107 V HN 0.182 nan 8.190 nan 0.000 0.467 108 I N -0.460 120.150 120.570 0.066 0.000 2.474 108 I HA 0.422 4.593 4.170 0.001 0.000 0.294 108 I C -0.921 175.228 176.117 0.054 0.000 1.005 108 I CA -0.406 60.930 61.300 0.060 0.000 1.113 108 I CB 1.996 40.022 38.000 0.042 0.000 1.289 108 I HN 0.035 nan 8.210 nan 0.000 0.436 109 C N 7.356 126.694 119.300 0.065 0.000 2.381 109 C HA 0.837 5.298 4.460 0.001 0.000 0.328 109 C C -0.144 174.887 174.990 0.070 0.000 1.190 109 C CA -0.493 58.564 59.018 0.064 0.000 1.369 109 C CB -0.658 27.129 27.740 0.079 0.000 2.029 109 C HN 1.040 nan 8.230 nan 0.000 0.448 110 C N 5.948 125.281 119.300 0.055 0.000 3.291 110 C HA 0.912 5.372 4.460 0.001 0.000 0.316 110 C C -0.618 174.396 174.990 0.041 0.000 1.391 110 C CA -0.534 58.518 59.018 0.057 0.000 1.394 110 C CB 1.510 29.275 27.740 0.042 0.000 1.744 110 C HN 0.991 nan 8.230 nan 0.000 0.461 111 N N -0.479 118.249 118.700 0.046 0.000 3.379 111 N HA 0.394 5.135 4.740 0.001 0.000 0.350 111 N C -0.408 175.077 175.510 -0.042 0.000 1.553 111 N CA -0.445 52.620 53.050 0.024 0.000 0.712 111 N CB -0.095 38.451 38.487 0.098 0.000 1.880 111 N HN 0.679 nan 8.380 nan 0.000 0.648 112 D N -1.327 118.984 120.400 -0.149 0.000 2.349 112 D HA 0.110 4.750 4.640 0.001 0.000 0.224 112 D C 0.198 176.150 176.300 -0.579 0.000 1.029 112 D CA 0.713 54.487 54.000 -0.376 0.000 0.879 112 D CB 0.112 40.606 40.800 -0.511 0.000 0.906 112 D HN 0.454 nan 8.370 nan 0.000 0.528 113 Y N -0.813 119.516 120.300 0.048 0.000 2.701 113 Y HA 0.181 4.732 4.550 0.001 0.000 0.275 113 Y C 0.860 176.810 175.900 0.083 0.000 1.133 113 Y CA -0.132 58.004 58.100 0.059 0.000 1.241 113 Y CB 1.001 39.496 38.460 0.059 0.000 1.389 113 Y HN -0.299 nan 8.280 nan 0.000 0.486 114 V N -0.090 119.968 119.914 0.240 0.000 3.040 114 V HA 0.881 5.001 4.120 0.001 0.000 0.312 114 V C -0.903 175.293 176.094 0.169 0.000 1.115 114 V CA -1.168 61.270 62.300 0.231 0.000 0.998 114 V CB 1.793 33.784 31.823 0.281 0.000 1.042 114 V HN 0.070 nan 8.190 nan 0.000 0.433 115 A N 2.959 125.884 122.820 0.174 0.000 2.455 115 A HA 0.873 5.194 4.320 0.001 0.000 0.300 115 A C -1.376 176.305 177.584 0.161 0.000 1.040 115 A CA -0.488 51.625 52.037 0.127 0.000 0.697 115 A CB 1.275 20.316 19.000 0.068 0.000 1.265 115 A HN 0.732 nan 8.150 nan 0.000 0.407 116 L N 2.537 123.844 121.223 0.141 0.000 2.322 116 L HA 0.743 5.084 4.340 0.001 0.000 0.279 116 L C -0.124 176.811 176.870 0.108 0.000 1.036 116 L CA -1.008 53.919 54.840 0.145 0.000 0.807 116 L CB 1.606 43.738 42.059 0.122 0.000 1.226 116 L HN 0.633 nan 8.230 nan 0.000 0.433 117 V N -1.867 118.111 119.914 0.105 0.000 3.001 117 V HA 0.418 4.539 4.120 0.001 0.000 0.314 117 V C 0.027 176.193 176.094 0.119 0.000 1.099 117 V CA -1.028 61.334 62.300 0.104 0.000 0.989 117 V CB 1.619 33.492 31.823 0.084 0.000 1.040 117 V HN 0.715 nan 8.190 nan 0.000 0.434 118 H N 4.713 123.809 119.070 0.043 0.000 3.140 118 H HA 0.062 4.618 4.556 0.001 0.000 0.316 118 H C -1.623 173.726 175.328 0.035 0.000 0.986 118 H CA -0.152 55.920 56.048 0.040 0.000 1.397 118 H CB 1.768 31.548 29.762 0.031 0.000 1.377 118 H HN 0.566 nan 8.280 nan 0.000 0.585 119 P HA -0.105 nan 4.420 nan 0.000 0.228 119 P C 0.282 177.661 177.300 0.130 0.000 1.151 119 P CA 0.929 64.043 63.100 0.023 0.000 0.770 119 P CB 0.459 32.122 31.700 -0.062 0.000 0.786 120 D N -0.598 120.011 120.400 0.348 0.000 2.340 120 D HA 0.126 4.767 4.640 0.001 0.000 0.217 120 D C 0.994 177.377 176.300 0.139 0.000 1.081 120 D CA -0.367 53.776 54.000 0.239 0.000 0.842 120 D CB 0.153 41.110 40.800 0.262 0.000 0.934 120 D HN 0.262 nan 8.370 nan 0.000 0.511 121 I N 2.427 123.085 120.570 0.146 0.000 2.813 121 I HA -0.086 4.084 4.170 0.001 0.000 0.287 121 I C 0.634 176.772 176.117 0.035 0.000 1.196 121 I CA -0.176 61.158 61.300 0.057 0.000 1.421 121 I CB 0.649 38.687 38.000 0.063 0.000 1.365 121 I HN -0.015 nan 8.210 nan 0.000 0.591 122 D N 6.748 127.155 120.400 0.011 0.000 2.329 122 D HA 0.027 4.667 4.640 0.001 0.000 0.246 122 D C 0.738 177.040 176.300 0.003 0.000 1.111 122 D CA -0.578 53.426 54.000 0.007 0.000 0.941 122 D CB 1.011 41.810 40.800 -0.002 0.000 1.169 122 D HN 0.606 nan 8.370 nan 0.000 0.441 123 R N 0.808 121.308 120.500 0.001 0.000 2.083 123 R HA -0.230 4.110 4.340 0.001 0.000 0.237 123 R C 2.054 178.348 176.300 -0.010 0.000 1.137 123 R CA 1.854 57.951 56.100 -0.005 0.000 0.951 123 R CB -0.232 30.066 30.300 -0.004 0.000 0.851 123 R HN 0.724 nan 8.270 nan 0.000 0.434 124 E N -0.595 119.600 120.200 -0.008 0.000 2.070 124 E HA -0.206 4.144 4.350 0.001 0.000 0.197 124 E C 1.500 178.093 176.600 -0.012 0.000 1.004 124 E CA 2.176 58.570 56.400 -0.010 0.000 0.805 124 E CB -0.068 29.627 29.700 -0.009 0.000 0.744 124 E HN 0.414 nan 8.360 nan 0.000 0.451 125 T N 0.409 114.956 114.554 -0.011 0.000 2.821 125 T HA -0.178 4.172 4.350 0.001 0.000 0.267 125 T C 1.702 176.396 174.700 -0.011 0.000 1.046 125 T CA 1.425 63.519 62.100 -0.011 0.000 1.139 125 T CB -0.241 68.621 68.868 -0.010 0.000 0.871 125 T HN 0.346 nan 8.240 nan 0.000 0.454 126 E N 1.018 121.210 120.200 -0.012 0.000 2.204 126 E HA -0.167 4.184 4.350 0.001 0.000 0.195 126 E C 1.915 178.494 176.600 -0.035 0.000 0.990 126 E CA 1.017 57.405 56.400 -0.021 0.000 0.821 126 E CB 0.041 29.727 29.700 -0.022 0.000 0.750 126 E HN 0.596 nan 8.360 nan 0.000 0.477 127 E N 0.110 120.292 120.200 -0.031 0.000 2.112 127 E HA -0.143 4.207 4.350 0.001 0.000 0.190 127 E C 2.070 178.654 176.600 -0.027 0.000 0.979 127 E CA 0.484 56.864 56.400 -0.033 0.000 0.814 127 E CB -0.024 29.660 29.700 -0.027 0.000 0.762 127 E HN 0.202 nan 8.360 nan 0.000 0.460 128 L N 1.376 122.587 121.223 -0.020 0.000 2.046 128 L HA -0.146 4.195 4.340 0.001 0.000 0.208 128 L C 1.999 178.860 176.870 -0.015 0.000 1.077 128 L CA 1.517 56.347 54.840 -0.016 0.000 0.747 128 L CB -0.254 41.797 42.059 -0.013 0.000 0.896 128 L HN 0.104 nan 8.230 nan 0.000 0.432 129 I N -1.367 119.194 120.570 -0.015 0.000 2.142 129 I HA -0.318 3.852 4.170 0.001 0.000 0.240 129 I C 2.682 178.789 176.117 -0.017 0.000 1.078 129 I CA 1.574 62.867 61.300 -0.012 0.000 1.343 129 I CB -0.639 37.356 38.000 -0.008 0.000 1.046 129 I HN 0.368 nan 8.210 nan 0.000 0.405 130 S N 0.482 116.164 115.700 -0.031 0.000 2.370 130 S HA -0.276 4.194 4.470 0.001 0.000 0.226 130 S C 1.907 176.491 174.600 -0.025 0.000 1.033 130 S CA 2.094 60.270 58.200 -0.039 0.000 1.011 130 S CB -0.354 62.807 63.200 -0.065 0.000 0.852 130 S HN 0.454 nan 8.310 nan 0.000 0.457 131 D N 0.586 120.973 120.400 -0.022 0.000 2.077 131 D HA -0.090 4.550 4.640 0.001 0.000 0.193 131 D C 2.058 178.352 176.300 -0.011 0.000 0.989 131 D CA 1.788 55.778 54.000 -0.015 0.000 0.831 131 D CB -0.729 40.062 40.800 -0.015 0.000 0.979 131 D HN 0.304 nan 8.370 nan 0.000 0.449 132 V N 0.804 120.713 119.914 -0.009 0.000 2.332 132 V HA -0.200 3.920 4.120 0.001 0.000 0.248 132 V C 2.553 178.646 176.094 -0.001 0.000 1.055 132 V CA 1.251 63.547 62.300 -0.006 0.000 1.038 132 V CB -0.398 31.422 31.823 -0.005 0.000 0.651 132 V HN 0.297 nan 8.190 nan 0.000 0.450 133 L N 0.166 121.388 121.223 -0.002 0.000 2.558 133 L HA 0.287 4.628 4.340 0.001 0.000 0.225 133 L C 1.568 178.431 176.870 -0.011 0.000 1.128 133 L CA 0.641 55.481 54.840 -0.001 0.000 0.868 133 L CB -0.771 41.289 42.059 0.002 0.000 1.006 133 L HN 0.540 nan 8.230 nan 0.000 0.454 134 G N 1.474 110.267 108.800 -0.010 0.000 2.371 134 G HA2 -0.223 3.737 3.960 0.001 0.000 0.299 134 G HA3 -0.223 3.737 3.960 0.001 0.000 0.299 134 G C -0.314 174.581 174.900 -0.008 0.000 1.014 134 G CA 0.415 45.510 45.100 -0.009 0.000 1.097 134 G HN 0.168 nan 8.290 nan 0.000 0.512 135 V N -0.594 119.317 119.914 -0.005 0.000 3.130 135 V HA 0.534 4.654 4.120 0.001 0.000 0.310 135 V C 0.085 176.175 176.094 -0.006 0.000 1.158 135 V CA -1.057 61.251 62.300 0.014 0.000 1.029 135 V CB 2.191 34.023 31.823 0.015 0.000 1.057 135 V HN 0.454 nan 8.190 nan 0.000 0.436 136 E N 0.971 121.184 120.200 0.021 0.000 2.259 136 E HA 0.499 4.849 4.350 0.001 0.000 0.281 136 E C -1.287 175.186 176.600 -0.210 0.000 1.027 136 E CA -0.254 56.086 56.400 -0.100 0.000 0.838 136 E CB 1.825 31.555 29.700 0.050 0.000 1.066 136 E HN 0.384 nan 8.360 nan 0.000 0.401 137 V N 4.407 124.052 119.914 -0.448 0.000 2.513 137 V HA 0.454 4.574 4.120 0.001 0.000 0.299 137 V C -0.732 174.956 176.094 -0.677 0.000 1.035 137 V CA -0.655 61.433 62.300 -0.353 0.000 0.889 137 V CB 0.671 32.388 31.823 -0.176 0.000 0.988 137 V HN 0.510 nan 8.190 nan 0.000 0.440 138 F N 2.392 122.361 119.950 0.031 0.000 2.561 138 F HA 0.578 5.105 4.527 0.001 0.000 0.313 138 F C 0.369 176.185 175.800 0.026 0.000 1.126 138 F CA -0.826 57.190 58.000 0.026 0.000 0.918 138 F CB 1.838 40.852 39.000 0.024 0.000 1.199 138 F HN 0.259 nan 8.300 nan 0.000 0.444 139 R N 2.883 123.491 120.500 0.179 0.000 2.347 139 R HA 0.405 4.745 4.340 0.001 0.000 0.304 139 R C -0.288 176.075 176.300 0.106 0.000 1.072 139 R CA -0.211 55.957 56.100 0.113 0.000 0.980 139 R CB 0.690 31.038 30.300 0.081 0.000 0.986 139 R HN 0.571 nan 8.270 nan 0.000 0.448 140 Q N 0.404 120.244 119.800 0.067 0.000 2.707 140 Q HA 0.371 4.711 4.340 0.001 0.000 0.307 140 Q C -1.078 174.915 176.000 -0.012 0.000 0.934 140 Q CA -0.642 55.181 55.803 0.034 0.000 0.753 140 Q CB 2.764 31.534 28.738 0.052 0.000 1.478 140 Q HN 0.728 nan 8.270 nan 0.000 0.458 141 T N -1.765 112.772 114.554 -0.027 0.000 2.916 141 T HA 0.682 5.033 4.350 0.001 0.000 0.298 141 T C -0.650 174.022 174.700 -0.047 0.000 1.031 141 T CA -0.558 61.507 62.100 -0.057 0.000 0.993 141 T CB 0.704 69.519 68.868 -0.088 0.000 1.045 141 T HN 0.283 nan 8.240 nan 0.000 0.454 142 I N 3.208 123.753 120.570 -0.042 0.000 2.307 142 I HA 0.481 4.651 4.170 0.001 0.000 0.289 142 I C 1.096 177.124 176.117 -0.147 0.000 1.021 142 I CA 0.340 61.619 61.300 -0.035 0.000 1.224 142 I CB 1.100 39.138 38.000 0.063 0.000 1.376 142 I HN 1.041 nan 8.210 nan 0.000 0.470 143 S N 4.981 120.589 115.700 -0.154 0.000 3.581 143 S HA -0.212 4.258 4.470 0.001 0.000 0.354 143 S C 1.352 175.769 174.600 -0.305 0.000 1.059 143 S CA 1.340 59.388 58.200 -0.255 0.000 1.060 143 S CB -1.313 61.626 63.200 -0.435 0.000 0.908 143 S HN 1.705 nan 8.310 nan 0.000 0.475 144 G N -0.296 108.381 108.800 -0.206 0.000 2.268 144 G HA2 -0.326 3.634 3.960 0.001 0.000 0.240 144 G HA3 -0.326 3.634 3.960 0.001 0.000 0.240 144 G C -0.141 174.642 174.900 -0.194 0.000 1.010 144 G CA 0.281 45.271 45.100 -0.185 0.000 0.618 144 G HN 0.881 nan 8.290 nan 0.000 0.516 145 N N 0.940 119.482 118.700 -0.263 0.000 2.513 145 N HA 0.509 5.249 4.740 0.001 0.000 0.268 145 N C 1.770 177.211 175.510 -0.116 0.000 1.180 145 N CA 0.365 53.284 53.050 -0.218 0.000 0.948 145 N CB 0.834 39.079 38.487 -0.405 0.000 1.083 145 N HN 0.503 nan 8.380 nan 0.000 0.455 146 I N -0.970 119.534 120.570 -0.111 0.000 3.226 146 I HA 0.087 4.257 4.170 0.001 0.000 0.277 146 I C 0.020 176.067 176.117 -0.116 0.000 1.243 146 I CA 0.601 61.743 61.300 -0.262 0.000 1.459 146 I CB 0.008 37.696 38.000 -0.521 0.000 1.093 146 I HN 0.305 nan 8.210 nan 0.000 0.453 147 L N 3.611 124.898 121.223 0.107 0.000 2.437 147 L HA 0.115 4.456 4.340 0.001 0.000 0.243 147 L C 1.861 178.864 176.870 0.222 0.000 1.346 147 L CA -0.487 54.475 54.840 0.203 0.000 1.233 147 L CB 0.503 42.706 42.059 0.240 0.000 1.436 147 L HN 0.258 nan 8.230 nan 0.000 0.416 148 V N -0.799 119.201 119.914 0.143 0.000 2.324 148 V HA -0.191 3.930 4.120 0.001 0.000 0.250 148 V C 2.128 178.295 176.094 0.121 0.000 1.060 148 V CA 2.152 64.536 62.300 0.139 0.000 1.042 148 V CB -1.063 30.817 31.823 0.094 0.000 0.650 148 V HN 0.662 nan 8.190 nan 0.000 0.450 149 G N -1.009 107.841 108.800 0.084 0.000 2.559 149 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 149 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 149 G C 1.670 176.563 174.900 -0.012 0.000 1.126 149 G CA 1.036 46.161 45.100 0.041 0.000 0.778 149 G HN 0.635 nan 8.290 nan 0.000 0.543 150 S N -1.172 114.499 115.700 -0.048 0.000 2.492 150 S HA 0.191 4.661 4.470 0.001 0.000 0.218 150 S C 0.971 175.292 174.600 -0.466 0.000 1.016 150 S CA -0.188 57.855 58.200 -0.261 0.000 0.916 150 S CB 0.004 63.000 63.200 -0.340 0.000 0.791 150 S HN 0.418 nan 8.310 nan 0.000 0.513 151 Y N 0.330 120.670 120.300 0.068 0.000 2.720 151 Y HA 0.501 5.051 4.550 0.001 0.000 0.268 151 Y C -0.013 175.940 175.900 0.089 0.000 1.142 151 Y CA -0.776 57.381 58.100 0.094 0.000 1.193 151 Y CB 0.798 39.341 38.460 0.139 0.000 1.176 151 Y HN 0.231 nan 8.280 nan 0.000 0.542 152 C N 0.151 119.534 119.300 0.139 0.000 2.832 152 C HA 0.627 5.088 4.460 0.001 0.000 0.383 152 C C -0.750 174.303 174.990 0.106 0.000 1.046 152 C CA -0.572 58.526 59.018 0.134 0.000 1.242 152 C CB 0.384 28.203 27.740 0.131 0.000 1.693 152 C HN 0.225 nan 8.230 nan 0.000 0.497 153 S N 4.680 120.467 115.700 0.145 0.000 2.437 153 S HA 0.874 5.344 4.470 0.001 0.000 0.305 153 S C -1.076 173.667 174.600 0.239 0.000 1.109 153 S CA -0.399 57.885 58.200 0.140 0.000 1.099 153 S CB 0.948 64.236 63.200 0.148 0.000 1.004 153 S HN 0.786 nan 8.310 nan 0.000 0.475 154 L N 4.381 125.693 121.223 0.148 0.000 2.422 154 L HA 0.776 5.116 4.340 0.001 0.000 0.264 154 L C -0.264 176.680 176.870 0.124 0.000 0.984 154 L CA 0.117 55.078 54.840 0.202 0.000 0.819 154 L CB 2.215 44.356 42.059 0.136 0.000 1.330 154 L HN 0.823 nan 8.230 nan 0.000 0.410 155 S N 1.519 117.342 115.700 0.206 0.000 2.851 155 S HA 0.556 5.027 4.470 0.001 0.000 0.313 155 S C 0.002 174.694 174.600 0.153 0.000 1.163 155 S CA -0.738 57.529 58.200 0.110 0.000 0.850 155 S CB 1.147 64.406 63.200 0.098 0.000 1.245 155 S HN 0.551 nan 8.310 nan 0.000 0.558 156 N N 0.056 118.840 118.700 0.139 0.000 2.398 156 N HA 0.149 4.890 4.740 0.001 0.000 0.188 156 N C 1.009 176.611 175.510 0.153 0.000 1.122 156 N CA 0.403 53.571 53.050 0.197 0.000 0.866 156 N CB -0.027 38.612 38.487 0.254 0.000 0.970 156 N HN 0.506 nan 8.380 nan 0.000 0.462 157 Q N -0.110 119.780 119.800 0.150 0.000 2.304 157 Q HA 0.319 4.659 4.340 0.001 0.000 0.204 157 Q C 0.791 176.832 176.000 0.069 0.000 0.936 157 Q CA 0.529 56.402 55.803 0.116 0.000 0.878 157 Q CB 0.506 29.332 28.738 0.147 0.000 0.983 157 Q HN 0.312 nan 8.270 nan 0.000 0.516 158 G N -2.416 106.441 108.800 0.095 0.000 2.561 158 G HA2 0.583 4.543 3.960 0.001 0.000 0.310 158 G HA3 0.583 4.543 3.960 0.001 0.000 0.310 158 G C -1.205 173.672 174.900 -0.038 0.000 1.292 158 G CA -0.266 44.790 45.100 -0.074 0.000 0.811 158 G HN 0.263 nan 8.290 nan 0.000 0.482 159 G N -1.539 107.121 108.800 -0.233 0.000 2.673 159 G HA2 0.651 4.611 3.960 0.001 0.000 0.292 159 G HA3 0.651 4.611 3.960 0.001 0.000 0.292 159 G C -2.373 172.435 174.900 -0.154 0.000 1.450 159 G CA -0.533 44.543 45.100 -0.040 0.000 0.837 159 G HN 1.069 nan 8.290 nan 0.000 0.505 160 L N 1.114 122.371 121.223 0.057 0.000 2.385 160 L HA 0.830 5.170 4.340 0.001 0.000 0.273 160 L C 0.051 176.982 176.870 0.101 0.000 0.990 160 L CA -0.842 54.026 54.840 0.047 0.000 0.821 160 L CB 1.865 44.006 42.059 0.136 0.000 1.279 160 L HN 0.882 nan 8.230 nan 0.000 0.412 161 V N 0.431 120.393 119.914 0.080 0.000 3.126 161 V HA 0.568 4.688 4.120 0.001 0.000 0.314 161 V C 0.162 176.346 176.094 0.149 0.000 1.138 161 V CA -0.961 61.414 62.300 0.126 0.000 1.034 161 V CB 1.425 33.311 31.823 0.105 0.000 1.075 161 V HN 0.834 nan 8.190 nan 0.000 0.442 162 H N 3.688 122.824 119.070 0.109 0.000 3.173 162 H HA 0.029 4.585 4.556 0.001 0.000 0.311 162 H C -1.598 173.757 175.328 0.045 0.000 0.972 162 H CA 0.188 56.296 56.048 0.099 0.000 1.384 162 H CB 1.555 31.333 29.762 0.027 0.000 1.349 162 H HN 0.591 nan 8.280 nan 0.000 0.582 163 P HA -0.154 nan 4.420 nan 0.000 0.223 163 P C 0.560 177.929 177.300 0.116 0.000 1.144 163 P CA 1.354 64.453 63.100 -0.001 0.000 0.783 163 P CB 0.252 31.899 31.700 -0.088 0.000 0.771 164 Q N -1.032 118.978 119.800 0.351 0.000 2.319 164 Q HA 0.088 4.428 4.340 0.001 0.000 0.202 164 Q C 0.212 176.275 176.000 0.104 0.000 0.896 164 Q CA 0.026 55.957 55.803 0.213 0.000 0.942 164 Q CB -0.084 28.784 28.738 0.215 0.000 1.083 164 Q HN 0.157 nan 8.270 nan 0.000 0.510 165 T N 2.172 116.799 114.554 0.122 0.000 2.871 165 T HA 0.011 4.361 4.350 0.001 0.000 0.296 165 T C 0.531 175.240 174.700 0.015 0.000 0.998 165 T CA -0.008 62.111 62.100 0.032 0.000 1.162 165 T CB 0.593 69.491 68.868 0.048 0.000 0.947 165 T HN 0.303 nan 8.240 nan 0.000 0.536 166 S N 2.724 118.418 115.700 -0.009 0.000 2.576 166 S HA 0.087 4.558 4.470 0.001 0.000 0.272 166 S C 1.552 176.146 174.600 -0.010 0.000 1.352 166 S CA -0.935 57.258 58.200 -0.011 0.000 1.021 166 S CB 0.627 63.815 63.200 -0.020 0.000 0.887 166 S HN 0.393 nan 8.310 nan 0.000 0.542 167 V N 1.826 121.734 119.914 -0.011 0.000 2.515 167 V HA -0.154 3.966 4.120 0.001 0.000 0.250 167 V C 2.868 178.951 176.094 -0.018 0.000 1.058 167 V CA 2.184 64.476 62.300 -0.013 0.000 1.064 167 V CB -1.192 30.623 31.823 -0.013 0.000 0.675 167 V HN 0.984 nan 8.190 nan 0.000 0.461 168 Q N -0.381 119.407 119.800 -0.020 0.000 2.119 168 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 168 Q C 1.844 177.827 176.000 -0.027 0.000 0.972 168 Q CA 1.751 57.540 55.803 -0.023 0.000 0.847 168 Q CB 0.019 28.743 28.738 -0.023 0.000 0.903 168 Q HN 0.628 nan 8.270 nan 0.000 0.433 169 D N -0.103 120.281 120.400 -0.026 0.000 2.194 169 D HA -0.125 4.516 4.640 0.001 0.000 0.204 169 D C 1.776 178.061 176.300 -0.026 0.000 0.964 169 D CA 0.842 54.824 54.000 -0.029 0.000 0.846 169 D CB -0.062 40.720 40.800 -0.029 0.000 0.962 169 D HN 0.355 nan 8.370 nan 0.000 0.490 170 Q N 0.533 120.322 119.800 -0.020 0.000 2.084 170 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 170 Q C 1.983 177.966 176.000 -0.028 0.000 0.978 170 Q CA 1.006 56.797 55.803 -0.019 0.000 0.844 170 Q CB -0.021 28.707 28.738 -0.015 0.000 0.898 170 Q HN 0.438 nan 8.270 nan 0.000 0.426 171 E N 0.673 120.856 120.200 -0.030 0.000 2.072 171 E HA -0.196 4.154 4.350 0.001 0.000 0.191 171 E C 1.841 178.416 176.600 -0.042 0.000 0.985 171 E CA 0.827 57.206 56.400 -0.034 0.000 0.801 171 E CB 0.019 29.701 29.700 -0.031 0.000 0.750 171 E HN 0.345 nan 8.360 nan 0.000 0.452 172 E N 0.688 120.861 120.200 -0.045 0.000 2.072 172 E HA -0.116 4.234 4.350 0.001 0.000 0.191 172 E C 2.133 178.689 176.600 -0.073 0.000 0.985 172 E CA 0.502 56.867 56.400 -0.060 0.000 0.801 172 E CB 0.115 29.781 29.700 -0.057 0.000 0.750 172 E HN 0.158 nan 8.360 nan 0.000 0.452 173 L N 0.128 121.317 121.223 -0.057 0.000 2.093 173 L HA -0.155 4.185 4.340 0.001 0.000 0.208 173 L C 2.540 179.381 176.870 -0.049 0.000 1.085 173 L CA 0.663 55.471 54.840 -0.053 0.000 0.755 173 L CB -0.252 41.792 42.059 -0.025 0.000 0.904 173 L HN 0.096 nan 8.230 nan 0.000 0.435 174 S N -0.420 115.254 115.700 -0.042 0.000 2.353 174 S HA -0.200 4.270 4.470 0.001 0.000 0.222 174 S C 2.208 176.778 174.600 -0.049 0.000 1.035 174 S CA 1.774 59.950 58.200 -0.040 0.000 1.025 174 S CB -0.167 63.009 63.200 -0.040 0.000 0.902 174 S HN 0.387 nan 8.310 nan 0.000 0.440 175 S N 1.488 117.152 115.700 -0.061 0.000 2.359 175 S HA -0.082 4.388 4.470 0.001 0.000 0.224 175 S C 1.814 176.357 174.600 -0.096 0.000 1.035 175 S CA 1.117 59.274 58.200 -0.071 0.000 1.018 175 S CB -0.503 62.653 63.200 -0.074 0.000 0.876 175 S HN 0.344 nan 8.310 nan 0.000 0.448 176 L N 1.465 122.608 121.223 -0.134 0.000 2.046 176 L HA 0.074 4.415 4.340 0.001 0.000 0.208 176 L C 1.741 178.536 176.870 -0.125 0.000 1.077 176 L CA 1.697 56.404 54.840 -0.222 0.000 0.747 176 L CB -0.454 41.423 42.059 -0.303 0.000 0.896 176 L HN 0.282 nan 8.230 nan 0.000 0.432 177 L N -1.162 120.031 121.223 -0.050 0.000 2.567 177 L HA 0.078 4.418 4.340 0.001 0.000 0.225 177 L C 1.193 178.078 176.870 0.025 0.000 1.119 177 L CA 0.558 55.413 54.840 0.025 0.000 0.871 177 L CB -0.224 41.861 42.059 0.043 0.000 1.036 177 L HN 0.482 nan 8.230 nan 0.000 0.459 178 Q N 0.922 120.711 119.800 -0.018 0.000 2.494 178 Q HA -0.185 4.155 4.340 0.001 0.000 0.272 178 Q C -0.954 175.028 176.000 -0.030 0.000 1.145 178 Q CA 0.595 56.374 55.803 -0.040 0.000 0.943 178 Q CB -1.060 27.636 28.738 -0.071 0.000 1.338 178 Q HN 0.364 nan 8.270 nan 0.000 0.492 179 V N -4.432 115.474 119.914 -0.014 0.000 3.087 179 V HA 0.818 4.939 4.120 0.001 0.000 0.306 179 V C -2.834 173.243 176.094 -0.028 0.000 1.187 179 V CA -2.199 60.095 62.300 -0.010 0.000 0.999 179 V CB 2.054 33.893 31.823 0.027 0.000 1.049 179 V HN 0.013 nan 8.190 nan 0.000 0.431 180 P HA 0.434 nan 4.420 nan 0.000 0.271 180 P C -0.864 176.385 177.300 -0.084 0.000 1.226 180 P CA 0.203 63.265 63.100 -0.064 0.000 0.765 180 P CB 0.426 32.082 31.700 -0.074 0.000 0.835 181 L N 3.533 124.716 121.223 -0.068 0.000 2.346 181 L HA 0.661 5.002 4.340 0.001 0.000 0.274 181 L C -0.373 176.457 176.870 -0.066 0.000 1.007 181 L CA -0.987 53.813 54.840 -0.067 0.000 0.818 181 L CB 2.224 44.265 42.059 -0.030 0.000 1.284 181 L HN 0.081 nan 8.230 nan 0.000 0.424 182 V N 1.767 121.636 119.914 -0.075 0.000 2.808 182 V HA 0.574 4.694 4.120 0.001 0.000 0.308 182 V C -0.115 175.963 176.094 -0.028 0.000 1.099 182 V CA -0.617 61.649 62.300 -0.057 0.000 0.920 182 V CB 2.220 33.993 31.823 -0.082 0.000 1.014 182 V HN 0.870 nan 8.190 nan 0.000 0.425 183 A N 3.390 126.206 122.820 -0.006 0.000 2.440 183 A HA 0.858 5.178 4.320 0.001 0.000 0.251 183 A C 0.499 178.086 177.584 0.005 0.000 1.089 183 A CA 0.738 52.786 52.037 0.018 0.000 0.779 183 A CB 0.442 19.461 19.000 0.031 0.000 1.022 183 A HN 1.595 nan 8.150 nan 0.000 0.492 184 G N -0.163 108.643 108.800 0.009 0.000 2.548 184 G HA2 0.675 4.635 3.960 0.001 0.000 0.301 184 G HA3 0.675 4.635 3.960 0.001 0.000 0.301 184 G C -0.613 174.285 174.900 -0.003 0.000 1.349 184 G CA 0.222 45.323 45.100 0.001 0.000 0.792 184 G HN 1.478 nan 8.290 nan 0.000 0.481 185 T N -3.061 111.494 114.554 0.001 0.000 2.916 185 T HA 0.819 5.169 4.350 0.001 0.000 0.292 185 T C -1.092 173.620 174.700 0.020 0.000 1.064 185 T CA -0.862 61.237 62.100 -0.002 0.000 1.011 185 T CB 1.944 70.805 68.868 -0.013 0.000 1.152 185 T HN 1.367 nan 8.240 nan 0.000 0.510 186 V N 0.820 120.746 119.914 0.021 0.000 3.141 186 V HA 0.496 4.617 4.120 0.001 0.000 0.312 186 V C -0.735 175.374 176.094 0.025 0.000 1.157 186 V CA -0.935 61.384 62.300 0.031 0.000 1.041 186 V CB 1.769 33.616 31.823 0.040 0.000 1.071 186 V HN 1.126 nan 8.190 nan 0.000 0.441 187 N N 2.921 121.639 118.700 0.029 0.000 2.707 187 N HA -0.194 4.546 4.740 0.001 0.000 0.253 187 N C 0.375 175.899 175.510 0.024 0.000 0.998 187 N CA 1.434 54.502 53.050 0.030 0.000 0.751 187 N CB -0.971 37.538 38.487 0.037 0.000 0.920 187 N HN 0.824 nan 8.380 nan 0.000 0.539 188 R N -1.261 119.251 120.500 0.020 0.000 3.144 188 R HA -0.193 4.148 4.340 0.001 0.000 0.255 188 R C 0.932 177.240 176.300 0.013 0.000 0.949 188 R CA 1.322 57.431 56.100 0.016 0.000 0.649 188 R CB -1.672 28.637 30.300 0.016 0.000 1.229 188 R HN 0.945 nan 8.270 nan 0.000 0.440 189 G N -0.865 107.940 108.800 0.008 0.000 2.232 189 G HA2 -0.310 3.650 3.960 0.001 0.000 0.226 189 G HA3 -0.310 3.650 3.960 0.001 0.000 0.226 189 G C 0.014 174.912 174.900 -0.002 0.000 0.996 189 G CA 0.269 45.371 45.100 0.003 0.000 0.626 189 G HN 0.825 nan 8.290 nan 0.000 0.509 190 S N 0.853 116.557 115.700 0.005 0.000 2.549 190 S HA 0.470 4.940 4.470 0.001 0.000 0.286 190 S C 1.651 176.243 174.600 -0.013 0.000 1.314 190 S CA 1.008 59.211 58.200 0.005 0.000 1.062 190 S CB 0.918 64.126 63.200 0.012 0.000 0.865 190 S HN 1.496 nan 8.310 nan 0.000 0.498 191 S N 3.295 118.984 115.700 -0.018 0.000 2.556 191 S HA 0.125 4.595 4.470 0.001 0.000 0.216 191 S C 0.286 174.929 174.600 0.071 0.000 0.970 191 S CA -0.341 57.810 58.200 -0.080 0.000 0.912 191 S CB 0.056 63.071 63.200 -0.309 0.000 0.790 191 S HN 0.499 nan 8.310 nan 0.000 0.504 192 V N 3.857 123.783 119.914 0.020 0.000 2.135 192 V HA 0.142 4.263 4.120 0.001 0.000 0.287 192 V C 1.723 177.762 176.094 -0.091 0.000 1.607 192 V CA 0.081 62.291 62.300 -0.150 0.000 1.585 192 V CB -0.346 31.363 31.823 -0.190 0.000 1.470 192 V HN 0.553 nan 8.190 nan 0.000 0.513 193 V N 0.239 120.144 119.914 -0.015 0.000 2.720 193 V HA -0.065 4.055 4.120 0.001 0.000 0.256 193 V C 2.176 178.271 176.094 0.002 0.000 1.082 193 V CA 2.275 64.587 62.300 0.021 0.000 1.101 193 V CB -1.066 30.802 31.823 0.075 0.000 0.693 193 V HN 0.559 nan 8.190 nan 0.000 0.479 194 G N -0.108 108.665 108.800 -0.044 0.000 2.408 194 G HA2 0.010 3.970 3.960 0.001 0.000 0.217 194 G HA3 0.010 3.970 3.960 0.001 0.000 0.217 194 G C 1.595 176.455 174.900 -0.067 0.000 1.150 194 G CA 0.923 45.994 45.100 -0.048 0.000 0.776 194 G HN 0.886 nan 8.290 nan 0.000 0.542 195 A N 0.244 123.004 122.820 -0.101 0.000 2.095 195 A HA 0.423 4.743 4.320 0.001 0.000 0.212 195 A C 2.448 180.014 177.584 -0.031 0.000 1.162 195 A CA 1.304 53.290 52.037 -0.085 0.000 0.753 195 A CB -0.229 18.697 19.000 -0.124 0.000 0.840 195 A HN 0.413 nan 8.150 nan 0.000 0.468 196 G N -0.206 108.584 108.800 -0.016 0.000 2.744 196 G HA2 0.328 4.288 3.960 0.001 0.000 0.211 196 G HA3 0.328 4.288 3.960 0.001 0.000 0.211 196 G C 0.496 175.421 174.900 0.043 0.000 1.143 196 G CA 0.854 45.969 45.100 0.024 0.000 0.788 196 G HN 0.684 nan 8.290 nan 0.000 0.534 197 M N -1.331 118.284 119.600 0.024 0.000 2.603 197 M HA 0.648 5.128 4.480 0.001 0.000 0.275 197 M C -1.387 174.903 176.300 -0.017 0.000 1.226 197 M CA -1.177 54.129 55.300 0.010 0.000 0.870 197 M CB 2.437 35.025 32.600 -0.020 0.000 1.716 197 M HN -0.055 nan 8.290 nan 0.000 0.482 198 V N -0.057 119.842 119.914 -0.026 0.000 2.815 198 V HA 1.010 5.131 4.120 0.001 0.000 0.314 198 V C -0.850 175.142 176.094 -0.169 0.000 1.064 198 V CA -0.765 61.509 62.300 -0.045 0.000 0.952 198 V CB 1.572 33.445 31.823 0.083 0.000 1.020 198 V HN 1.037 nan 8.190 nan 0.000 0.439 199 V N 2.638 122.409 119.914 -0.238 0.000 3.098 199 V HA 0.729 4.849 4.120 0.001 0.000 0.294 199 V C -1.663 174.220 176.094 -0.351 0.000 1.351 199 V CA 0.045 62.114 62.300 -0.384 0.000 0.999 199 V CB 2.276 33.651 31.823 -0.748 0.000 1.104 199 V HN 1.532 nan 8.190 nan 0.000 0.438 200 N N 2.279 120.737 118.700 -0.403 0.000 3.278 200 N HA 0.461 5.201 4.740 0.001 0.000 0.307 200 N C 0.049 175.301 175.510 -0.429 0.000 1.551 200 N CA -0.176 52.619 53.050 -0.425 0.000 0.794 200 N CB 0.722 38.877 38.487 -0.553 0.000 1.770 200 N HN 0.405 nan 8.380 nan 0.000 0.612 201 D N -1.219 118.935 120.400 -0.409 0.000 2.263 201 D HA -0.070 4.570 4.640 0.001 0.000 0.208 201 D C 0.534 176.777 176.300 -0.095 0.000 0.971 201 D CA 1.599 55.508 54.000 -0.151 0.000 0.867 201 D CB -0.206 40.631 40.800 0.061 0.000 0.929 201 D HN 0.674 nan 8.370 nan 0.000 0.492 202 Y N -1.830 118.466 120.300 -0.007 0.000 2.471 202 Y HA 0.482 5.033 4.550 0.001 0.000 0.249 202 Y C 0.046 175.932 175.900 -0.023 0.000 1.116 202 Y CA -0.957 57.140 58.100 -0.005 0.000 1.240 202 Y CB 0.441 38.898 38.460 -0.004 0.000 1.251 202 Y HN -0.190 nan 8.280 nan 0.000 0.527 203 L N 1.260 122.335 121.223 -0.247 0.000 2.505 203 L HA 0.949 5.289 4.340 0.001 0.000 0.259 203 L C -1.733 175.000 176.870 -0.229 0.000 0.952 203 L CA -1.230 53.524 54.840 -0.143 0.000 0.840 203 L CB 2.246 44.269 42.059 -0.059 0.000 1.358 203 L HN 0.100 nan 8.230 nan 0.000 0.409 204 A N 3.919 126.625 122.820 -0.191 0.000 2.359 204 A HA 0.805 5.126 4.320 0.001 0.000 0.303 204 A C -1.687 175.774 177.584 -0.203 0.000 1.066 204 A CA -0.521 51.377 52.037 -0.232 0.000 0.730 204 A CB 1.695 20.562 19.000 -0.221 0.000 1.211 204 A HN 0.538 nan 8.150 nan 0.000 0.439 205 V N 2.122 121.905 119.914 -0.219 0.000 2.409 205 V HA 0.719 4.839 4.120 0.001 0.000 0.291 205 V C 0.402 176.432 176.094 -0.106 0.000 1.020 205 V CA -0.139 62.018 62.300 -0.239 0.000 0.848 205 V CB 1.375 32.907 31.823 -0.486 0.000 0.990 205 V HN 1.036 nan 8.190 nan 0.000 0.430 206 T N 3.068 117.582 114.554 -0.066 0.000 2.773 206 T HA 0.735 5.086 4.350 0.001 0.000 0.278 206 T C 0.253 174.972 174.700 0.032 0.000 1.011 206 T CA 0.111 62.211 62.100 -0.000 0.000 1.014 206 T CB 1.819 70.689 68.868 0.002 0.000 1.293 206 T HN 0.895 nan 8.240 nan 0.000 0.554 207 G N 0.993 109.827 108.800 0.056 0.000 2.476 207 G HA2 0.451 4.412 3.960 0.001 0.000 0.269 207 G HA3 0.451 4.412 3.960 0.001 0.000 0.269 207 G C 0.759 175.685 174.900 0.044 0.000 1.195 207 G CA -0.591 44.551 45.100 0.070 0.000 0.843 207 G HN 0.626 nan 8.290 nan 0.000 0.545 208 L N 0.931 122.180 121.223 0.044 0.000 2.197 208 L HA -0.099 4.241 4.340 0.001 0.000 0.215 208 L C 2.036 178.920 176.870 0.023 0.000 1.095 208 L CA 1.418 56.275 54.840 0.027 0.000 0.764 208 L CB -0.218 41.856 42.059 0.026 0.000 0.897 208 L HN 0.432 nan 8.230 nan 0.000 0.436 209 D N -1.575 118.842 120.400 0.028 0.000 2.349 209 D HA -0.014 4.626 4.640 0.001 0.000 0.224 209 D C 0.557 176.870 176.300 0.022 0.000 1.029 209 D CA 0.261 54.275 54.000 0.024 0.000 0.879 209 D CB -0.139 40.677 40.800 0.026 0.000 0.906 209 D HN 0.233 nan 8.370 nan 0.000 0.528 210 T N 1.604 116.172 114.554 0.023 0.000 2.831 210 T HA 0.096 4.446 4.350 0.001 0.000 0.291 210 T C 1.060 175.770 174.700 0.017 0.000 0.981 210 T CA 0.069 62.182 62.100 0.022 0.000 1.174 210 T CB 0.572 69.454 68.868 0.024 0.000 0.929 210 T HN 0.210 nan 8.240 nan 0.000 0.532 211 T N 1.280 115.844 114.554 0.016 0.000 2.640 211 T HA 0.350 4.700 4.350 0.001 0.000 0.316 211 T C 1.794 176.502 174.700 0.013 0.000 1.036 211 T CA -0.345 61.763 62.100 0.013 0.000 1.009 211 T CB 0.410 69.285 68.868 0.011 0.000 1.017 211 T HN 0.534 nan 8.240 nan 0.000 0.530 212 A N 0.761 123.587 122.820 0.010 0.000 1.872 212 A HA 0.159 4.479 4.320 0.001 0.000 0.214 212 A C 0.021 177.612 177.584 0.010 0.000 1.187 212 A CA 0.962 53.004 52.037 0.009 0.000 0.614 212 A CB -1.925 17.080 19.000 0.007 0.000 0.826 212 A HN 0.724 nan 8.150 nan 0.000 0.442 213 P HA -0.142 nan 4.420 nan 0.000 0.215 213 P C 1.102 178.409 177.300 0.012 0.000 1.153 213 P CA 1.436 64.541 63.100 0.008 0.000 0.853 213 P CB -0.072 31.632 31.700 0.006 0.000 0.788 214 E N -0.964 119.245 120.200 0.015 0.000 2.110 214 E HA -0.155 4.195 4.350 0.001 0.000 0.193 214 E C 1.806 178.426 176.600 0.034 0.000 0.988 214 E CA 0.729 57.144 56.400 0.023 0.000 0.804 214 E CB -0.619 29.096 29.700 0.025 0.000 0.745 214 E HN 0.118 nan 8.360 nan 0.000 0.458 215 L N 0.582 121.823 121.223 0.029 0.000 2.217 215 L HA -0.051 4.289 4.340 0.001 0.000 0.211 215 L C 2.121 179.013 176.870 0.036 0.000 1.107 215 L CA 1.351 56.212 54.840 0.035 0.000 0.783 215 L CB -0.133 41.940 42.059 0.022 0.000 0.919 215 L HN -0.085 nan 8.230 nan 0.000 0.442 216 S N -1.367 114.347 115.700 0.024 0.000 2.368 216 S HA -0.137 4.334 4.470 0.001 0.000 0.224 216 S C 1.949 176.559 174.600 0.016 0.000 1.029 216 S CA 1.377 59.587 58.200 0.018 0.000 0.988 216 S CB -0.234 62.971 63.200 0.009 0.000 0.838 216 S HN 0.298 nan 8.310 nan 0.000 0.462 217 V N 2.016 121.937 119.914 0.012 0.000 2.407 217 V HA -0.155 3.965 4.120 0.001 0.000 0.248 217 V C 2.001 178.093 176.094 -0.003 0.000 1.055 217 V CA 1.411 63.706 62.300 -0.008 0.000 1.049 217 V CB -0.634 31.183 31.823 -0.011 0.000 0.662 217 V HN 0.440 nan 8.190 nan 0.000 0.455 218 I N 0.764 121.377 120.570 0.072 0.000 2.113 218 I HA -0.252 3.918 4.170 0.001 0.000 0.238 218 I C 2.657 178.911 176.117 0.229 0.000 1.070 218 I CA 2.072 63.499 61.300 0.213 0.000 1.332 218 I CB -0.507 37.629 38.000 0.227 0.000 1.044 218 I HN 0.498 nan 8.210 nan 0.000 0.402 219 E N 0.029 120.305 120.200 0.128 0.000 2.409 219 E HA -0.163 4.188 4.350 0.001 0.000 0.198 219 E C 2.007 178.646 176.600 0.065 0.000 1.024 219 E CA 1.187 57.649 56.400 0.103 0.000 0.861 219 E CB -0.108 29.628 29.700 0.060 0.000 0.788 219 E HN 0.310 nan 8.360 nan 0.000 0.521 220 S N 0.275 115.990 115.700 0.026 0.000 2.387 220 S HA -0.021 4.450 4.470 0.001 0.000 0.221 220 S C 1.797 176.363 174.600 -0.057 0.000 1.041 220 S CA 0.232 58.426 58.200 -0.011 0.000 0.959 220 S CB -0.061 63.125 63.200 -0.023 0.000 0.843 220 S HN 0.294 nan 8.310 nan 0.000 0.488 221 I N 0.831 121.314 120.570 -0.146 0.000 2.500 221 I HA 0.199 4.370 4.170 0.001 0.000 0.252 221 I C 1.017 176.923 176.117 -0.352 0.000 1.142 221 I CA 1.250 62.370 61.300 -0.302 0.000 1.451 221 I CB -0.335 37.369 38.000 -0.493 0.000 1.093 221 I HN 0.328 nan 8.210 nan 0.000 0.430 222 F N 1.550 121.496 119.950 -0.006 0.000 2.765 222 F HA 0.261 4.788 4.527 0.001 0.000 0.302 222 F C 0.541 176.338 175.800 -0.005 0.000 1.111 222 F CA -0.267 57.727 58.000 -0.010 0.000 1.359 222 F CB -0.054 38.932 39.000 -0.023 0.000 1.097 222 F HN -0.151 nan 8.300 nan 0.000 0.577 223 R N 1.298 121.862 120.500 0.107 0.000 3.079 223 R HA -0.177 4.163 4.340 0.001 0.000 0.254 223 R C -0.891 175.463 176.300 0.090 0.000 0.900 223 R CA 0.214 56.359 56.100 0.075 0.000 0.641 223 R CB -2.532 27.803 30.300 0.059 0.000 1.307 223 R HN 0.375 nan 8.270 nan 0.000 0.477 224 L N 0.000 121.277 121.223 0.090 0.000 2.949 224 L HA 0.000 4.340 4.340 0.001 0.000 0.249 224 L CA 0.000 54.885 54.840 0.075 0.000 0.813 224 L CB 0.000 42.103 42.059 0.073 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502