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 2v8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN ASDVQGKYLD TAAMEKLKAY FATGELRVRA ASVISANAAN DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPIAATVQAI QAMKEVTASL VGADAGKEMG DATA SEQUENCE IYFDYICSGL S 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 0.807 120.571 119.800 -0.059 0.000 2.433 2 Q HA 0.658 4.996 4.340 -0.003 0.000 0.279 2 Q C -1.769 174.173 176.000 -0.097 0.000 1.105 2 Q CA -0.976 54.783 55.803 -0.074 0.000 0.815 2 Q CB 2.816 31.513 28.738 -0.069 0.000 1.403 2 Q HN 0.725 nan 8.270 nan 0.000 0.435 3 D N -0.419 119.905 120.400 -0.127 0.000 2.687 3 D HA 0.383 5.022 4.640 -0.003 0.000 0.264 3 D C 0.281 176.418 176.300 -0.271 0.000 1.091 3 D CA -0.495 53.395 54.000 -0.185 0.000 1.123 3 D CB 0.855 41.548 40.800 -0.177 0.000 1.407 3 D HN 0.507 nan 8.370 nan 0.000 0.591 4 A N -0.052 122.490 122.820 -0.463 0.000 1.940 4 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 4 A C 2.108 179.399 177.584 -0.489 0.000 1.176 4 A CA 1.216 52.920 52.037 -0.555 0.000 0.631 4 A CB -0.663 17.749 19.000 -0.980 0.000 0.814 4 A HN 0.549 nan 8.150 nan 0.000 0.446 5 I N 0.365 120.629 120.570 -0.509 0.000 2.206 5 I HA -0.152 4.016 4.170 -0.003 0.000 0.239 5 I C 2.830 178.850 176.117 -0.161 0.000 1.078 5 I CA 2.194 63.319 61.300 -0.291 0.000 1.367 5 I CB -1.936 35.961 38.000 -0.172 0.000 1.078 5 I HN 0.532 nan 8.210 nan 0.000 0.413 6 T N -0.296 114.175 114.554 -0.139 0.000 2.915 6 T HA 0.013 4.361 4.350 -0.003 0.000 0.269 6 T C 1.994 176.641 174.700 -0.089 0.000 1.071 6 T CA 0.995 63.041 62.100 -0.090 0.000 1.132 6 T CB -0.417 68.405 68.868 -0.076 0.000 0.878 6 T HN 0.259 nan 8.240 nan 0.000 0.479 7 A N 1.170 123.922 122.820 -0.113 0.000 1.930 7 A HA 0.108 4.426 4.320 -0.003 0.000 0.217 7 A C 2.568 180.106 177.584 -0.078 0.000 1.175 7 A CA 1.425 53.407 52.037 -0.092 0.000 0.627 7 A CB -0.942 17.996 19.000 -0.104 0.000 0.815 7 A HN 0.428 nan 8.150 nan 0.000 0.443 8 V N 0.124 119.983 119.914 -0.091 0.000 2.453 8 V HA -0.212 3.907 4.120 -0.003 0.000 0.247 8 V C 2.363 178.429 176.094 -0.048 0.000 1.048 8 V CA 1.715 63.975 62.300 -0.066 0.000 1.049 8 V CB -0.643 31.136 31.823 -0.074 0.000 0.672 8 V HN 0.556 nan 8.190 nan 0.000 0.457 9 I N 0.695 121.234 120.570 -0.051 0.000 2.226 9 I HA -0.208 3.961 4.170 -0.003 0.000 0.245 9 I C 2.273 178.363 176.117 -0.044 0.000 1.100 9 I CA 1.473 62.747 61.300 -0.042 0.000 1.374 9 I CB -0.466 37.509 38.000 -0.041 0.000 1.057 9 I HN 0.347 nan 8.210 nan 0.000 0.413 10 N N 1.142 119.814 118.700 -0.046 0.000 2.244 10 N HA -0.098 4.641 4.740 -0.003 0.000 0.183 10 N C 1.818 177.307 175.510 -0.034 0.000 1.016 10 N CA 1.377 54.403 53.050 -0.041 0.000 0.866 10 N CB -0.367 38.095 38.487 -0.040 0.000 0.980 10 N HN 0.342 nan 8.380 nan 0.000 0.430 11 A N 0.137 122.937 122.820 -0.033 0.000 1.898 11 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 11 A C 2.333 179.904 177.584 -0.021 0.000 1.181 11 A CA 1.588 53.610 52.037 -0.025 0.000 0.620 11 A CB -0.551 18.435 19.000 -0.025 0.000 0.819 11 A HN 0.254 nan 8.150 nan 0.000 0.442 12 S N -0.421 115.265 115.700 -0.023 0.000 2.436 12 S HA -0.088 4.381 4.470 -0.003 0.000 0.228 12 S C 1.650 176.229 174.600 -0.035 0.000 1.014 12 S CA 1.097 59.285 58.200 -0.020 0.000 0.950 12 S CB -0.263 62.927 63.200 -0.018 0.000 0.784 12 S HN 0.717 nan 8.310 nan 0.000 0.504 13 D N 1.829 122.204 120.400 -0.043 0.000 2.117 13 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 13 D C 2.053 178.331 176.300 -0.037 0.000 0.982 13 D CA 1.469 55.439 54.000 -0.050 0.000 0.828 13 D CB -0.185 40.585 40.800 -0.050 0.000 0.967 13 D HN 0.293 nan 8.370 nan 0.000 0.464 14 V N -1.202 118.696 119.914 -0.027 0.000 2.515 14 V HA -0.180 3.938 4.120 -0.003 0.000 0.250 14 V C 2.001 178.086 176.094 -0.014 0.000 1.058 14 V CA 1.543 63.831 62.300 -0.020 0.000 1.064 14 V CB -1.007 30.806 31.823 -0.016 0.000 0.675 14 V HN 0.161 nan 8.190 nan 0.000 0.461 15 Q N 1.243 121.036 119.800 -0.012 0.000 2.311 15 Q HA 0.222 4.560 4.340 -0.003 0.000 0.203 15 Q C 1.716 177.716 176.000 -0.002 0.000 0.954 15 Q CA 0.813 56.614 55.803 -0.003 0.000 0.885 15 Q CB -0.089 28.651 28.738 0.002 0.000 0.963 15 Q HN 0.956 nan 8.270 nan 0.000 0.471 16 G N 1.574 110.366 108.800 -0.013 0.000 2.182 16 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.248 16 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.248 16 G C -0.400 174.501 174.900 0.002 0.000 1.042 16 G CA 0.203 45.293 45.100 -0.017 0.000 0.775 16 G HN 0.174 nan 8.290 nan 0.000 0.501 17 K N -0.981 119.422 120.400 0.005 0.000 2.267 17 K HA 0.615 4.933 4.320 -0.003 0.000 0.246 17 K C -0.055 176.572 176.600 0.045 0.000 0.954 17 K CA -1.051 55.275 56.287 0.066 0.000 0.824 17 K CB 1.439 33.979 32.500 0.066 0.000 1.167 17 K HN 0.077 nan 8.250 nan 0.000 0.431 18 Y N 0.852 121.155 120.300 0.004 0.000 2.279 18 Y HA 0.032 4.580 4.550 -0.003 0.000 0.350 18 Y C 0.783 176.688 175.900 0.008 0.000 1.288 18 Y CA -0.153 57.951 58.100 0.006 0.000 1.547 18 Y CB 0.347 38.812 38.460 0.007 0.000 1.381 18 Y HN 0.271 nan 8.280 nan 0.000 0.630 19 L N 2.769 124.099 121.223 0.179 0.000 2.530 19 L HA 0.014 4.352 4.340 -0.003 0.000 0.273 19 L C -0.308 176.622 176.870 0.101 0.000 1.141 19 L CA -0.039 54.864 54.840 0.106 0.000 0.905 19 L CB -0.483 41.633 42.059 0.095 0.000 1.202 19 L HN 0.580 nan 8.230 nan 0.000 0.473 20 D N 0.769 121.212 120.400 0.072 0.000 2.371 20 D HA -0.025 4.613 4.640 -0.003 0.000 0.242 20 D C 1.264 177.592 176.300 0.047 0.000 1.218 20 D CA -0.032 54.002 54.000 0.056 0.000 0.945 20 D CB 0.841 41.666 40.800 0.041 0.000 1.137 20 D HN 0.446 nan 8.370 nan 0.000 0.464 21 T N -0.395 114.181 114.554 0.037 0.000 2.833 21 T HA -0.157 4.191 4.350 -0.003 0.000 0.269 21 T C 1.637 176.356 174.700 0.032 0.000 1.054 21 T CA 1.589 63.709 62.100 0.033 0.000 1.135 21 T CB -0.206 68.677 68.868 0.024 0.000 0.869 21 T HN 0.401 nan 8.240 nan 0.000 0.466 22 A N 0.487 123.324 122.820 0.027 0.000 1.930 22 A HA 0.449 4.767 4.320 -0.003 0.000 0.215 22 A C 2.655 180.253 177.584 0.023 0.000 1.176 22 A CA 1.488 53.539 52.037 0.023 0.000 0.632 22 A CB -1.027 17.984 19.000 0.018 0.000 0.819 22 A HN 0.605 nan 8.150 nan 0.000 0.445 23 A N -0.713 122.122 122.820 0.026 0.000 1.969 23 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 23 A C 2.139 179.741 177.584 0.031 0.000 1.169 23 A CA 1.669 53.718 52.037 0.022 0.000 0.635 23 A CB -0.453 18.562 19.000 0.024 0.000 0.810 23 A HN 0.417 nan 8.150 nan 0.000 0.445 24 M N -0.338 119.291 119.600 0.048 0.000 2.175 24 M HA -0.129 4.349 4.480 -0.003 0.000 0.264 24 M C 1.822 178.165 176.300 0.072 0.000 1.063 24 M CA 1.378 56.721 55.300 0.071 0.000 1.119 24 M CB -1.243 31.401 32.600 0.074 0.000 1.377 24 M HN 0.535 nan 8.290 nan 0.000 0.415 25 E N 0.134 120.365 120.200 0.051 0.000 2.150 25 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 25 E C 1.985 178.605 176.600 0.035 0.000 0.985 25 E CA 0.866 57.295 56.400 0.048 0.000 0.814 25 E CB -0.019 29.703 29.700 0.036 0.000 0.752 25 E HN 0.517 nan 8.360 nan 0.000 0.466 26 K N 0.485 120.894 120.400 0.016 0.000 2.097 26 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 26 K C 2.156 178.731 176.600 -0.043 0.000 1.050 26 K CA 0.802 57.084 56.287 -0.009 0.000 0.938 26 K CB -0.021 32.465 32.500 -0.023 0.000 0.718 26 K HN 0.123 nan 8.250 nan 0.000 0.442 27 L N 0.994 122.187 121.223 -0.049 0.000 2.044 27 L HA -0.150 4.189 4.340 -0.003 0.000 0.205 27 L C 2.226 178.996 176.870 -0.167 0.000 1.075 27 L CA 1.267 56.001 54.840 -0.177 0.000 0.747 27 L CB -0.344 41.709 42.059 -0.011 0.000 0.903 27 L HN 0.082 nan 8.230 nan 0.000 0.435 28 K N 0.278 120.747 120.400 0.116 0.000 2.152 28 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 28 K C 2.197 178.869 176.600 0.120 0.000 1.048 28 K CA 1.268 57.690 56.287 0.226 0.000 0.933 28 K CB -0.228 32.375 32.500 0.171 0.000 0.721 28 K HN 0.296 nan 8.250 nan 0.000 0.447 29 A N 0.514 123.366 122.820 0.052 0.000 1.930 29 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 29 A C 2.009 179.613 177.584 0.033 0.000 1.175 29 A CA 1.142 53.204 52.037 0.041 0.000 0.627 29 A CB -0.568 18.452 19.000 0.034 0.000 0.815 29 A HN 0.410 nan 8.150 nan 0.000 0.443 30 Y N -0.666 119.531 120.300 -0.171 0.000 2.220 30 Y HA -0.093 4.457 4.550 -0.001 0.000 0.291 30 Y C 1.790 177.598 175.900 -0.153 0.000 1.129 30 Y CA 1.420 59.387 58.100 -0.222 0.000 1.161 30 Y CB -0.313 37.915 38.460 -0.387 0.000 0.997 30 Y HN 0.262 nan 8.280 nan 0.000 0.522 31 F N -0.007 119.951 119.950 0.013 0.000 2.186 31 F HA -0.056 4.471 4.527 0.001 0.000 0.299 31 F C 2.603 178.348 175.800 -0.092 0.000 1.090 31 F CA 1.047 59.008 58.000 -0.065 0.000 1.307 31 F CB -1.390 37.627 39.000 0.027 0.000 1.019 31 F HN 0.124 nan 8.300 nan 0.000 0.489 32 A N -0.306 122.589 122.820 0.124 0.000 1.969 32 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 32 A C 2.004 179.586 177.584 -0.003 0.000 1.169 32 A CA 1.978 54.049 52.037 0.057 0.000 0.635 32 A CB -1.352 17.682 19.000 0.057 0.000 0.810 32 A HN 0.385 nan 8.150 nan 0.000 0.445 33 T N -3.697 110.824 114.554 -0.055 0.000 3.206 33 T HA 0.356 4.705 4.350 -0.003 0.000 0.253 33 T C 1.424 176.027 174.700 -0.161 0.000 1.042 33 T CA 0.693 62.743 62.100 -0.082 0.000 0.931 33 T CB 0.356 69.188 68.868 -0.060 0.000 1.029 33 T HN 0.273 nan 8.240 nan 0.000 0.564 34 G N 1.719 110.406 108.800 -0.189 0.000 2.402 34 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.216 34 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.216 34 G C 1.309 176.142 174.900 -0.112 0.000 1.162 34 G CA 0.591 45.551 45.100 -0.232 0.000 0.777 34 G HN 0.595 nan 8.290 nan 0.000 0.539 35 E N -0.438 119.727 120.200 -0.059 0.000 2.150 35 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 35 E C 2.323 178.908 176.600 -0.025 0.000 0.985 35 E CA 0.348 56.730 56.400 -0.031 0.000 0.814 35 E CB -0.107 29.584 29.700 -0.016 0.000 0.752 35 E HN 0.311 nan 8.360 nan 0.000 0.466 36 L N 0.976 122.181 121.223 -0.030 0.000 2.141 36 L HA -0.083 4.255 4.340 -0.003 0.000 0.209 36 L C 2.128 178.991 176.870 -0.011 0.000 1.094 36 L CA 1.503 56.334 54.840 -0.015 0.000 0.763 36 L CB -0.116 41.937 42.059 -0.010 0.000 0.908 36 L HN -0.014 nan 8.230 nan 0.000 0.437 37 R N -1.638 118.843 120.500 -0.031 0.000 2.073 37 R HA -0.055 4.284 4.340 -0.003 0.000 0.229 37 R C 2.091 178.386 176.300 -0.008 0.000 1.120 37 R CA 1.382 57.471 56.100 -0.018 0.000 0.967 37 R CB -0.462 29.812 30.300 -0.044 0.000 0.862 37 R HN 0.246 nan 8.270 nan 0.000 0.436 38 V N 0.977 120.882 119.914 -0.016 0.000 2.427 38 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 38 V C 2.403 178.499 176.094 0.003 0.000 1.051 38 V CA 1.605 63.903 62.300 -0.003 0.000 1.048 38 V CB -0.545 31.275 31.823 -0.004 0.000 0.666 38 V HN 0.285 nan 8.190 nan 0.000 0.456 39 R N 0.355 120.856 120.500 0.001 0.000 2.096 39 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 39 R C 2.257 178.564 176.300 0.011 0.000 1.127 39 R CA 1.606 57.710 56.100 0.006 0.000 0.968 39 R CB -0.360 29.943 30.300 0.005 0.000 0.861 39 R HN 0.491 nan 8.270 nan 0.000 0.440 40 A N 0.448 123.277 122.820 0.015 0.000 1.929 40 A HA -0.011 4.307 4.320 -0.003 0.000 0.216 40 A C 2.277 179.872 177.584 0.019 0.000 1.176 40 A CA 1.369 53.420 52.037 0.024 0.000 0.628 40 A CB -0.542 18.478 19.000 0.034 0.000 0.816 40 A HN 0.506 nan 8.150 nan 0.000 0.444 41 A N 0.456 123.282 122.820 0.010 0.000 1.930 41 A HA -0.072 4.247 4.320 -0.003 0.000 0.217 41 A C 2.480 180.064 177.584 0.000 0.000 1.175 41 A CA 2.177 54.213 52.037 -0.001 0.000 0.627 41 A CB -0.873 18.127 19.000 0.001 0.000 0.815 41 A HN 0.919 nan 8.150 nan 0.000 0.443 42 S N -0.452 115.251 115.700 0.006 0.000 2.402 42 S HA -0.082 4.387 4.470 -0.003 0.000 0.229 42 S C 1.697 176.302 174.600 0.007 0.000 1.021 42 S CA 1.275 59.479 58.200 0.006 0.000 0.974 42 S CB -0.731 62.474 63.200 0.007 0.000 0.800 42 S HN 0.229 nan 8.310 nan 0.000 0.484 43 V N 2.104 122.025 119.914 0.012 0.000 2.379 43 V HA -0.032 4.086 4.120 -0.003 0.000 0.245 43 V C 2.412 178.516 176.094 0.018 0.000 1.044 43 V CA 1.564 63.874 62.300 0.016 0.000 1.036 43 V CB -0.695 31.141 31.823 0.021 0.000 0.664 43 V HN 0.479 nan 8.190 nan 0.000 0.453 44 I N -0.105 120.478 120.570 0.020 0.000 2.394 44 I HA -0.190 3.979 4.170 -0.003 0.000 0.251 44 I C 2.667 178.787 176.117 0.004 0.000 1.136 44 I CA 1.524 62.838 61.300 0.024 0.000 1.425 44 I CB -0.365 37.655 38.000 0.032 0.000 1.079 44 I HN 0.297 nan 8.210 nan 0.000 0.425 45 S N 0.612 116.308 115.700 -0.007 0.000 2.382 45 S HA -0.147 4.321 4.470 -0.003 0.000 0.228 45 S C 2.188 176.784 174.600 -0.007 0.000 1.027 45 S CA 1.427 59.618 58.200 -0.015 0.000 0.991 45 S CB -0.112 63.080 63.200 -0.014 0.000 0.823 45 S HN 0.473 nan 8.310 nan 0.000 0.469 46 A N 1.385 124.206 122.820 0.000 0.000 1.897 46 A HA 0.068 4.386 4.320 -0.003 0.000 0.215 46 A C 1.366 178.952 177.584 0.004 0.000 1.181 46 A CA 1.266 53.304 52.037 0.003 0.000 0.620 46 A CB -0.580 18.423 19.000 0.005 0.000 0.821 46 A HN 0.708 nan 8.150 nan 0.000 0.443 47 N N -0.160 118.545 118.700 0.008 0.000 2.714 47 N HA 0.466 5.205 4.740 -0.003 0.000 0.298 47 N C 0.821 176.339 175.510 0.013 0.000 1.298 47 N CA 0.268 53.325 53.050 0.012 0.000 1.007 47 N CB 0.696 39.193 38.487 0.016 0.000 1.318 47 N HN 0.438 nan 8.380 nan 0.000 0.516 48 A N 0.584 123.407 122.820 0.005 0.000 1.898 48 A HA 0.070 4.388 4.320 -0.003 0.000 0.214 48 A C 2.282 179.868 177.584 0.003 0.000 1.183 48 A CA 1.349 53.387 52.037 0.002 0.000 0.622 48 A CB -0.412 18.579 19.000 -0.016 0.000 0.824 48 A HN 0.431 nan 8.150 nan 0.000 0.444 49 A N 0.228 123.048 122.820 0.000 0.000 1.929 49 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 49 A C 1.834 179.424 177.584 0.010 0.000 1.176 49 A CA 1.712 53.750 52.037 0.002 0.000 0.628 49 A CB -0.528 18.473 19.000 0.000 0.000 0.816 49 A HN 0.520 nan 8.150 nan 0.000 0.444 50 N N 0.172 118.879 118.700 0.012 0.000 2.216 50 N HA -0.013 4.725 4.740 -0.003 0.000 0.183 50 N C 1.494 177.013 175.510 0.015 0.000 1.017 50 N CA 1.184 54.242 53.050 0.014 0.000 0.861 50 N CB -0.405 38.090 38.487 0.013 0.000 0.986 50 N HN 0.526 nan 8.380 nan 0.000 0.428 51 I N 0.067 120.647 120.570 0.017 0.000 2.226 51 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 51 I C 1.730 177.855 176.117 0.014 0.000 1.100 51 I CA 0.805 62.115 61.300 0.017 0.000 1.374 51 I CB -0.108 37.913 38.000 0.034 0.000 1.057 51 I HN -0.050 nan 8.210 nan 0.000 0.413 52 V N 0.771 120.697 119.914 0.021 0.000 2.453 52 V HA -0.261 3.858 4.120 -0.003 0.000 0.247 52 V C 2.454 178.556 176.094 0.014 0.000 1.048 52 V CA 1.692 64.004 62.300 0.019 0.000 1.049 52 V CB -0.688 31.145 31.823 0.017 0.000 0.672 52 V HN 0.407 nan 8.190 nan 0.000 0.457 53 K N 0.449 120.860 120.400 0.019 0.000 2.002 53 K HA -0.209 4.110 4.320 -0.003 0.000 0.209 53 K C 2.139 178.756 176.600 0.028 0.000 1.048 53 K CA 1.891 58.195 56.287 0.029 0.000 0.930 53 K CB -0.132 32.386 32.500 0.031 0.000 0.714 53 K HN 0.537 nan 8.250 nan 0.000 0.438 54 E N -0.076 120.136 120.200 0.020 0.000 2.106 54 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 54 E C 1.925 178.530 176.600 0.008 0.000 0.984 54 E CA 0.913 57.323 56.400 0.017 0.000 0.806 54 E CB -0.069 29.637 29.700 0.009 0.000 0.750 54 E HN 0.436 nan 8.360 nan 0.000 0.458 55 A N 0.880 123.698 122.820 -0.004 0.000 1.930 55 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 55 A C 2.465 180.042 177.584 -0.011 0.000 1.175 55 A CA 1.004 53.030 52.037 -0.018 0.000 0.627 55 A CB -0.466 18.515 19.000 -0.031 0.000 0.815 55 A HN 0.106 nan 8.150 nan 0.000 0.443 56 V N -0.265 119.646 119.914 -0.005 0.000 2.379 56 V HA -0.182 3.936 4.120 -0.003 0.000 0.245 56 V C 3.016 179.121 176.094 0.019 0.000 1.044 56 V CA 1.786 64.078 62.300 -0.015 0.000 1.036 56 V CB -1.113 30.689 31.823 -0.037 0.000 0.664 56 V HN 0.588 nan 8.190 nan 0.000 0.453 57 A N -0.381 122.468 122.820 0.048 0.000 1.969 57 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 57 A C 2.326 179.964 177.584 0.090 0.000 1.169 57 A CA 2.041 54.133 52.037 0.092 0.000 0.635 57 A CB -0.383 18.676 19.000 0.099 0.000 0.810 57 A HN 0.524 nan 8.150 nan 0.000 0.445 58 K N -0.084 120.345 120.400 0.047 0.000 2.031 58 K HA -0.104 4.215 4.320 -0.003 0.000 0.205 58 K C 2.216 178.834 176.600 0.029 0.000 1.049 58 K CA 1.727 58.033 56.287 0.032 0.000 0.939 58 K CB -0.071 32.433 32.500 0.007 0.000 0.717 58 K HN 0.620 nan 8.250 nan 0.000 0.438 59 S N -0.369 115.341 115.700 0.017 0.000 2.510 59 S HA 0.084 4.553 4.470 -0.003 0.000 0.230 59 S C 1.957 176.565 174.600 0.013 0.000 1.066 59 S CA -0.169 58.035 58.200 0.006 0.000 0.941 59 S CB -0.244 62.947 63.200 -0.016 0.000 0.829 59 S HN 0.200 nan 8.310 nan 0.000 0.530 60 L N 0.996 122.222 121.223 0.005 0.000 2.145 60 L HA 0.356 4.694 4.340 -0.003 0.000 0.201 60 L C 0.845 177.724 176.870 0.015 0.000 1.075 60 L CA 0.256 55.090 54.840 -0.011 0.000 0.773 60 L CB -0.477 41.547 42.059 -0.059 0.000 0.936 60 L HN 0.201 nan 8.230 nan 0.000 0.451 61 L N -0.355 120.890 121.223 0.037 0.000 2.473 61 L HA -0.011 4.327 4.340 -0.003 0.000 0.268 61 L C -0.328 176.611 176.870 0.115 0.000 1.215 61 L CA -0.264 54.581 54.840 0.009 0.000 0.823 61 L CB -0.189 41.862 42.059 -0.012 0.000 1.099 61 L HN 0.168 nan 8.230 nan 0.000 0.483 62 Y N 0.239 120.572 120.300 0.056 0.000 3.018 62 Y HA -0.229 4.320 4.550 -0.003 0.000 0.181 62 Y C 0.366 176.282 175.900 0.027 0.000 1.542 62 Y CA 0.617 58.740 58.100 0.039 0.000 0.975 62 Y CB -1.916 36.561 38.460 0.028 0.000 1.379 62 Y HN 0.737 nan 8.280 nan 0.000 0.423 63 S N -3.121 112.643 115.700 0.108 0.000 2.661 63 S HA 0.505 4.974 4.470 -0.003 0.000 0.268 63 S C 0.316 174.942 174.600 0.043 0.000 1.162 63 S CA -0.588 57.655 58.200 0.072 0.000 0.817 63 S CB 1.459 64.693 63.200 0.056 0.000 1.141 63 S HN -0.063 nan 8.310 nan 0.000 0.477 64 D N 1.234 121.650 120.400 0.027 0.000 2.182 64 D HA -0.084 4.554 4.640 -0.003 0.000 0.201 64 D C 1.848 178.156 176.300 0.014 0.000 0.986 64 D CA 1.874 55.881 54.000 0.012 0.000 0.847 64 D CB -0.589 40.213 40.800 0.003 0.000 0.942 64 D HN 0.652 nan 8.370 nan 0.000 0.467 65 I N -0.721 119.860 120.570 0.019 0.000 2.315 65 I HA -0.197 3.972 4.170 -0.003 0.000 0.248 65 I C 2.069 178.224 176.117 0.064 0.000 1.117 65 I CA 1.714 63.029 61.300 0.025 0.000 1.404 65 I CB -0.992 37.010 38.000 0.002 0.000 1.071 65 I HN -0.048 nan 8.210 nan 0.000 0.419 66 T N -0.892 113.703 114.554 0.068 0.000 2.985 66 T HA 0.093 4.441 4.350 -0.003 0.000 0.266 66 T C 1.260 176.053 174.700 0.156 0.000 1.076 66 T CA 0.016 62.189 62.100 0.122 0.000 1.135 66 T CB -0.325 68.588 68.868 0.075 0.000 0.890 66 T HN 0.351 nan 8.240 nan 0.000 0.480 67 R N 2.166 122.708 120.500 0.070 0.000 2.679 67 R HA 0.331 4.669 4.340 -0.003 0.000 0.269 67 R C -2.658 173.551 176.300 -0.151 0.000 1.076 67 R CA -2.009 54.091 56.100 0.001 0.000 1.160 67 R CB -0.345 29.939 30.300 -0.025 0.000 1.054 67 R HN 0.173 nan 8.270 nan 0.000 0.507 68 P HA -0.103 nan 4.420 nan 0.000 0.261 68 P C 0.552 177.596 177.300 -0.427 0.000 1.173 68 P CA 1.302 63.825 63.100 -0.963 0.000 0.760 68 P CB 0.514 31.776 31.700 -0.730 0.000 0.783 69 G N 1.853 110.455 108.800 -0.330 0.000 2.308 69 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.221 69 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.221 69 G C 0.688 175.568 174.900 -0.034 0.000 1.032 69 G CA -0.109 44.920 45.100 -0.119 0.000 0.623 69 G HN 0.875 nan 8.290 nan 0.000 0.506 73 Y N 4.081 124.415 120.300 0.057 0.000 2.578 73 Y HA 0.314 4.863 4.550 -0.003 0.000 0.339 73 Y C 0.814 176.751 175.900 0.061 0.000 1.231 73 Y CA 1.923 60.059 58.100 0.060 0.000 1.461 73 Y CB 0.466 38.944 38.460 0.030 0.000 1.323 73 Y HN 0.417 nan 8.280 nan 0.000 0.590 74 T N 0.615 114.647 114.554 -0.869 0.000 0.541 74 T HA -0.200 4.148 4.350 -0.003 0.000 0.774 74 T C 0.523 175.092 174.700 -0.219 0.000 0.992 74 T CA 0.246 61.983 62.100 -0.605 0.000 4.077 74 T CB -1.903 66.733 68.868 -0.386 0.000 2.303 74 T HN 1.410 nan 8.240 nan 0.000 0.398 75 T N -0.195 114.248 114.554 -0.184 0.000 2.867 75 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 75 T C 1.845 176.542 174.700 -0.006 0.000 1.057 75 T CA 1.412 63.458 62.100 -0.090 0.000 1.136 75 T CB -0.217 68.585 68.868 -0.109 0.000 0.874 75 T HN 0.907 nan 8.240 nan 0.000 0.466 76 R N 1.061 121.546 120.500 -0.025 0.000 2.066 76 R HA 0.042 4.380 4.340 -0.003 0.000 0.232 76 R C 2.782 179.102 176.300 0.033 0.000 1.131 76 R CA 1.042 57.145 56.100 0.005 0.000 0.955 76 R CB -0.073 30.224 30.300 -0.005 0.000 0.851 76 R HN 0.361 nan 8.270 nan 0.000 0.432 77 R N -1.105 119.412 120.500 0.029 0.000 2.148 77 R HA -0.127 4.211 4.340 -0.003 0.000 0.223 77 R C 2.033 178.367 176.300 0.057 0.000 1.088 77 R CA 1.014 57.139 56.100 0.042 0.000 0.985 77 R CB -0.284 30.039 30.300 0.038 0.000 0.880 77 R HN 0.315 nan 8.270 nan 0.000 0.451 78 Y N 1.443 121.718 120.300 -0.041 0.000 2.163 78 Y HA -0.140 4.408 4.550 -0.003 0.000 0.288 78 Y C 2.381 178.266 175.900 -0.026 0.000 1.136 78 Y CA 1.417 59.495 58.100 -0.036 0.000 1.147 78 Y CB -0.284 38.140 38.460 -0.059 0.000 0.987 78 Y HN 0.011 nan 8.280 nan 0.000 0.509 79 A N 0.112 123.068 122.820 0.226 0.000 1.972 79 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 79 A C 2.319 179.930 177.584 0.046 0.000 1.169 79 A CA 1.605 53.720 52.037 0.131 0.000 0.635 79 A CB -1.323 17.728 19.000 0.085 0.000 0.810 79 A HN 0.554 nan 8.150 nan 0.000 0.446 80 A N -1.494 121.351 122.820 0.042 0.000 2.014 80 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 80 A C 2.279 179.879 177.584 0.026 0.000 1.163 80 A CA 1.441 53.503 52.037 0.041 0.000 0.652 80 A CB -1.114 17.921 19.000 0.058 0.000 0.808 80 A HN 0.675 nan 8.150 nan 0.000 0.449 81 C N 0.216 119.500 119.300 -0.027 0.000 2.500 81 C HA 0.025 4.483 4.460 -0.003 0.000 0.279 81 C C 2.670 177.624 174.990 -0.059 0.000 1.288 81 C CA 0.740 59.725 59.018 -0.055 0.000 1.710 81 C CB -1.259 26.387 27.740 -0.158 0.000 2.052 81 C HN 0.693 nan 8.230 nan 0.000 0.488 82 I N 0.138 120.640 120.570 -0.112 0.000 2.454 82 I HA -0.139 4.030 4.170 -0.003 0.000 0.254 82 I C 2.636 178.707 176.117 -0.076 0.000 1.156 82 I CA 1.761 63.012 61.300 -0.081 0.000 1.433 82 I CB -0.879 37.087 38.000 -0.057 0.000 1.082 82 I HN 0.329 nan 8.210 nan 0.000 0.432 83 R N 1.373 121.817 120.500 -0.093 0.000 2.096 83 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 83 R C 1.690 177.820 176.300 -0.283 0.000 1.127 83 R CA 2.218 58.189 56.100 -0.215 0.000 0.968 83 R CB -0.222 29.993 30.300 -0.141 0.000 0.861 83 R HN 0.415 nan 8.270 nan 0.000 0.440 84 D N 0.505 120.879 120.400 -0.044 0.000 2.117 84 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 84 D C 1.832 178.118 176.300 -0.023 0.000 0.982 84 D CA 0.837 54.843 54.000 0.010 0.000 0.828 84 D CB -0.134 40.743 40.800 0.127 0.000 0.967 84 D HN 0.141 nan 8.370 nan 0.000 0.464 85 L N 1.072 122.366 121.223 0.119 0.000 2.131 85 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 85 L C 1.698 178.639 176.870 0.118 0.000 1.092 85 L CA 1.409 56.379 54.840 0.217 0.000 0.759 85 L CB -0.492 41.644 42.059 0.128 0.000 0.903 85 L HN -0.044 nan 8.230 nan 0.000 0.435 86 D N -1.822 118.553 120.400 -0.041 0.000 2.178 86 D HA -0.187 4.451 4.640 -0.003 0.000 0.202 86 D C 2.154 178.399 176.300 -0.090 0.000 0.974 86 D CA 1.150 55.084 54.000 -0.111 0.000 0.841 86 D CB -0.046 40.612 40.800 -0.237 0.000 0.953 86 D HN 0.274 nan 8.370 nan 0.000 0.478 87 Y N 0.215 120.508 120.300 -0.012 0.000 2.109 87 Y HA -0.177 4.371 4.550 -0.003 0.000 0.285 87 Y C 2.342 178.343 175.900 0.167 0.000 1.131 87 Y CA 0.625 58.751 58.100 0.043 0.000 1.121 87 Y CB -1.128 37.336 38.460 0.007 0.000 0.987 87 Y HN 0.011 nan 8.280 nan 0.000 0.495 88 Y N -0.739 119.798 120.300 0.394 0.000 2.193 88 Y HA -0.233 4.315 4.550 -0.003 0.000 0.285 88 Y C 2.412 178.461 175.900 0.249 0.000 1.166 88 Y CA 1.017 59.309 58.100 0.319 0.000 1.181 88 Y CB -1.119 37.514 38.460 0.288 0.000 0.976 88 Y HN 0.122 nan 8.280 nan 0.000 0.520 89 L N 0.121 121.556 121.223 0.354 0.000 2.056 89 L HA -0.110 4.229 4.340 -0.003 0.000 0.207 89 L C 2.559 179.435 176.870 0.009 0.000 1.078 89 L CA 1.647 56.631 54.840 0.240 0.000 0.749 89 L CB -0.547 41.626 42.059 0.190 0.000 0.901 89 L HN 0.078 nan 8.230 nan 0.000 0.433 90 R N -2.156 118.294 120.500 -0.083 0.000 2.073 90 R HA -0.175 4.163 4.340 -0.003 0.000 0.229 90 R C 2.198 178.104 176.300 -0.656 0.000 1.120 90 R CA 1.593 57.450 56.100 -0.404 0.000 0.967 90 R CB -0.427 29.627 30.300 -0.410 0.000 0.862 90 R HN 0.360 nan 8.270 nan 0.000 0.436 91 Y N -0.034 120.167 120.300 -0.164 0.000 2.373 91 Y HA 0.061 4.609 4.550 -0.002 0.000 0.293 91 Y C 2.240 178.100 175.900 -0.068 0.000 1.129 91 Y CA 0.962 59.052 58.100 -0.015 0.000 1.226 91 Y CB -0.198 38.346 38.460 0.140 0.000 1.000 91 Y HN 0.239 nan 8.280 nan 0.000 0.549 92 A N -0.699 122.119 122.820 -0.003 0.000 1.930 92 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 92 A C 2.240 179.657 177.584 -0.278 0.000 1.175 92 A CA 2.029 53.937 52.037 -0.214 0.000 0.627 92 A CB -1.009 17.632 19.000 -0.599 0.000 0.815 92 A HN 0.370 nan 8.150 nan 0.000 0.443 93 T N -0.923 113.465 114.554 -0.276 0.000 2.821 93 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 93 T C 1.681 176.279 174.700 -0.170 0.000 1.046 93 T CA 1.530 63.485 62.100 -0.241 0.000 1.139 93 T CB -0.413 68.292 68.868 -0.271 0.000 0.871 93 T HN 0.527 nan 8.240 nan 0.000 0.454 94 Y N 1.700 121.930 120.300 -0.116 0.000 2.181 94 Y HA 0.107 4.655 4.550 -0.003 0.000 0.288 94 Y C 2.767 178.546 175.900 -0.202 0.000 1.146 94 Y CA -0.018 58.015 58.100 -0.111 0.000 1.164 94 Y CB -1.308 37.122 38.460 -0.050 0.000 0.982 94 Y HN 0.203 nan 8.280 nan 0.000 0.515 95 A N -0.151 122.574 122.820 -0.158 0.000 1.933 95 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 95 A C 2.399 179.369 177.584 -1.023 0.000 1.175 95 A CA 1.791 53.476 52.037 -0.586 0.000 0.628 95 A CB -0.690 17.904 19.000 -0.677 0.000 0.814 95 A HN 0.413 nan 8.150 nan 0.000 0.444 96 M N -0.855 118.321 119.600 -0.705 0.000 2.123 96 M HA -0.066 4.412 4.480 -0.003 0.000 0.263 96 M C 2.044 178.278 176.300 -0.110 0.000 1.069 96 M CA 1.761 56.857 55.300 -0.340 0.000 1.133 96 M CB -0.594 31.957 32.600 -0.081 0.000 1.356 96 M HN 0.370 nan 8.290 nan 0.000 0.415 97 L N 1.126 122.309 121.223 -0.067 0.000 2.093 97 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 97 L C 2.450 179.378 176.870 0.097 0.000 1.085 97 L CA 2.090 56.949 54.840 0.031 0.000 0.755 97 L CB -0.961 41.132 42.059 0.058 0.000 0.904 97 L HN 0.343 nan 8.230 nan 0.000 0.435 98 A N -1.020 121.809 122.820 0.016 0.000 1.930 98 A HA 0.290 4.608 4.320 -0.003 0.000 0.215 98 A C 1.748 179.327 177.584 -0.009 0.000 1.176 98 A CA 0.876 52.915 52.037 0.002 0.000 0.632 98 A CB -0.869 18.085 19.000 -0.077 0.000 0.819 98 A HN 0.828 nan 8.150 nan 0.000 0.445 99 G N -0.995 107.791 108.800 -0.023 0.000 2.182 99 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.248 99 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.248 99 G C -0.341 174.570 174.900 0.018 0.000 1.042 99 G CA 0.556 45.706 45.100 0.083 0.000 0.775 99 G HN 0.837 nan 8.290 nan 0.000 0.501 100 D N -1.227 119.131 120.400 -0.070 0.000 2.871 100 D HA 0.458 5.096 4.640 -0.003 0.000 0.209 100 D C -2.191 174.060 176.300 -0.081 0.000 1.292 100 D CA -0.995 52.985 54.000 -0.033 0.000 0.869 100 D CB 1.784 42.527 40.800 -0.095 0.000 1.663 100 D HN -0.113 nan 8.370 nan 0.000 0.557 101 P HA 0.073 nan 4.420 nan 0.000 0.253 101 P C 0.639 177.856 177.300 -0.138 0.000 1.508 101 P CA 0.031 63.017 63.100 -0.191 0.000 0.883 101 P CB -0.045 31.229 31.700 -0.710 0.000 1.519 102 S N -0.619 115.035 115.700 -0.077 0.000 2.402 102 S HA -0.121 4.347 4.470 -0.003 0.000 0.229 102 S C 1.900 176.496 174.600 -0.006 0.000 1.021 102 S CA 0.320 58.502 58.200 -0.029 0.000 0.974 102 S CB -1.286 61.891 63.200 -0.040 0.000 0.800 102 S HN 0.166 nan 8.310 nan 0.000 0.484 103 I N 1.062 121.625 120.570 -0.011 0.000 2.394 103 I HA -0.080 4.088 4.170 -0.003 0.000 0.251 103 I C 2.019 178.158 176.117 0.037 0.000 1.136 103 I CA 1.062 62.375 61.300 0.022 0.000 1.425 103 I CB -0.072 37.964 38.000 0.060 0.000 1.079 103 I HN 0.300 nan 8.210 nan 0.000 0.425 104 L N 0.094 121.360 121.223 0.070 0.000 2.109 104 L HA -0.177 4.162 4.340 -0.003 0.000 0.207 104 L C 2.075 179.013 176.870 0.114 0.000 1.086 104 L CA 0.988 55.901 54.840 0.120 0.000 0.760 104 L CB -0.756 41.467 42.059 0.273 0.000 0.910 104 L HN 0.233 nan 8.230 nan 0.000 0.437 105 D N 0.031 120.517 120.400 0.144 0.000 2.123 105 D HA -0.142 4.497 4.640 -0.003 0.000 0.200 105 D C 2.028 178.340 176.300 0.019 0.000 0.976 105 D CA 1.153 55.218 54.000 0.108 0.000 0.831 105 D CB 0.135 41.013 40.800 0.129 0.000 0.974 105 D HN 0.438 nan 8.370 nan 0.000 0.469 106 E N 0.443 120.641 120.200 -0.004 0.000 2.014 106 E HA 0.026 4.375 4.350 -0.003 0.000 0.190 106 E C 1.569 178.122 176.600 -0.077 0.000 0.980 106 E CA 0.523 56.902 56.400 -0.034 0.000 0.807 106 E CB 0.160 29.843 29.700 -0.028 0.000 0.770 106 E HN 0.099 nan 8.360 nan 0.000 0.451 107 R N 0.277 120.709 120.500 -0.113 0.000 2.466 107 R HA 0.160 4.498 4.340 -0.003 0.000 0.279 107 R C 0.763 176.815 176.300 -0.412 0.000 0.976 107 R CA -0.018 55.963 56.100 -0.198 0.000 1.081 107 R CB 0.950 31.179 30.300 -0.119 0.000 1.215 107 R HN 0.051 nan 8.270 nan 0.000 0.546 108 V N -0.865 118.858 119.914 -0.319 0.000 3.837 108 V HA -0.015 4.103 4.120 -0.003 0.000 0.182 108 V C 1.402 177.403 176.094 -0.155 0.000 1.356 108 V CA -0.004 62.091 62.300 -0.341 0.000 1.260 108 V CB 0.075 31.701 31.823 -0.328 0.000 1.287 108 V HN 0.075 nan 8.190 nan 0.000 0.572 109 L N 1.240 122.421 121.223 -0.070 0.000 2.478 109 L HA 0.123 4.462 4.340 -0.003 0.000 0.223 109 L C 0.966 177.797 176.870 -0.065 0.000 1.140 109 L CA 0.433 55.249 54.840 -0.040 0.000 0.842 109 L CB -0.355 41.702 42.059 -0.003 0.000 0.953 109 L HN 0.335 nan 8.230 nan 0.000 0.452 110 N N 1.537 120.192 118.700 -0.075 0.000 2.406 110 N HA 0.107 4.845 4.740 -0.003 0.000 0.274 110 N C 0.924 176.383 175.510 -0.085 0.000 1.249 110 N CA 0.905 53.914 53.050 -0.069 0.000 0.951 110 N CB 0.179 38.627 38.487 -0.065 0.000 1.241 110 N HN 0.291 nan 8.380 nan 0.000 0.485 111 G N 2.773 111.528 108.800 -0.076 0.000 2.221 111 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.265 111 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.265 111 G C 0.606 175.430 174.900 -0.126 0.000 1.041 111 G CA 0.410 45.461 45.100 -0.083 0.000 0.807 111 G HN 0.568 nan 8.290 nan 0.000 0.502 112 L N 0.075 121.208 121.223 -0.150 0.000 2.168 112 L HA 0.395 4.733 4.340 -0.003 0.000 0.203 112 L C 2.574 179.264 176.870 -0.300 0.000 1.078 112 L CA 2.559 57.238 54.840 -0.267 0.000 0.780 112 L CB -0.361 41.568 42.059 -0.217 0.000 0.939 112 L HN 0.295 nan 8.230 nan 0.000 0.451 113 K N -0.440 119.886 120.400 -0.123 0.000 2.097 113 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 113 K C 1.804 178.405 176.600 0.002 0.000 1.049 113 K CA 1.763 58.041 56.287 -0.015 0.000 0.933 113 K CB 0.092 32.596 32.500 0.008 0.000 0.717 113 K HN 0.294 nan 8.250 nan 0.000 0.442 114 E N -0.370 119.810 120.200 -0.033 0.000 2.150 114 E HA -0.092 4.257 4.350 -0.003 0.000 0.193 114 E C 1.809 178.403 176.600 -0.010 0.000 0.985 114 E CA 1.563 57.955 56.400 -0.014 0.000 0.814 114 E CB -0.076 29.609 29.700 -0.024 0.000 0.752 114 E HN 0.275 nan 8.360 nan 0.000 0.466 115 T N 0.092 114.608 114.554 -0.063 0.000 2.821 115 T HA -0.112 4.237 4.350 -0.003 0.000 0.267 115 T C 1.144 175.878 174.700 0.057 0.000 1.046 115 T CA 0.951 63.019 62.100 -0.053 0.000 1.139 115 T CB -0.280 68.501 68.868 -0.145 0.000 0.871 115 T HN 0.134 nan 8.240 nan 0.000 0.454 116 Y N 2.215 122.529 120.300 0.023 0.000 2.153 116 Y HA 0.011 4.560 4.550 -0.003 0.000 0.289 116 Y C 2.483 178.396 175.900 0.021 0.000 1.127 116 Y CA 0.058 58.176 58.100 0.029 0.000 1.131 116 Y CB -0.933 37.549 38.460 0.037 0.000 0.995 116 Y HN 0.155 nan 8.280 nan 0.000 0.505 117 N N -0.638 118.174 118.700 0.187 0.000 2.272 117 N HA -0.158 4.580 4.740 -0.003 0.000 0.185 117 N C 2.109 177.663 175.510 0.074 0.000 1.014 117 N CA 1.315 54.427 53.050 0.102 0.000 0.870 117 N CB -0.459 38.070 38.487 0.070 0.000 0.975 117 N HN 0.226 nan 8.380 nan 0.000 0.433 118 S N 0.337 116.080 115.700 0.072 0.000 2.345 118 S HA 0.106 4.574 4.470 -0.003 0.000 0.219 118 S C 1.878 176.514 174.600 0.060 0.000 1.031 118 S CA 0.486 58.717 58.200 0.053 0.000 0.984 118 S CB -0.154 63.069 63.200 0.039 0.000 0.874 118 S HN 0.199 nan 8.310 nan 0.000 0.451 119 L N 0.400 121.674 121.223 0.085 0.000 2.156 119 L HA 0.179 4.517 4.340 -0.003 0.000 0.208 119 L C 1.669 178.581 176.870 0.070 0.000 1.095 119 L CA 0.745 55.634 54.840 0.083 0.000 0.770 119 L CB -0.509 41.618 42.059 0.114 0.000 0.914 119 L HN 0.629 nan 8.230 nan 0.000 0.439 120 G N -0.011 108.833 108.800 0.073 0.000 2.173 120 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.174 120 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.174 120 G C -0.139 174.769 174.900 0.014 0.000 1.025 120 G CA -0.287 44.838 45.100 0.043 0.000 0.706 120 G HN 0.029 nan 8.290 nan 0.000 0.499 121 V N 2.125 122.039 119.914 -0.001 0.000 2.498 121 V HA 0.477 4.596 4.120 -0.003 0.000 0.279 121 V C -1.090 174.907 176.094 -0.162 0.000 1.048 121 V CA -1.249 60.968 62.300 -0.138 0.000 0.967 121 V CB 1.355 32.952 31.823 -0.376 0.000 0.988 121 V HN 0.323 nan 8.190 nan 0.000 0.473 122 P HA 0.307 nan 4.420 nan 0.000 0.276 122 P C 0.719 177.934 177.300 -0.142 0.000 1.253 122 P CA -0.065 62.972 63.100 -0.105 0.000 0.766 122 P CB 1.120 32.775 31.700 -0.074 0.000 0.845 123 I N 2.410 122.932 120.570 -0.081 0.000 2.406 123 I HA -0.174 3.994 4.170 -0.003 0.000 0.249 123 I C 2.353 178.442 176.117 -0.047 0.000 1.122 123 I CA 1.232 62.502 61.300 -0.050 0.000 1.431 123 I CB -0.547 37.466 38.000 0.021 0.000 1.087 123 I HN 0.318 nan 8.210 nan 0.000 0.424 124 A N 1.041 123.838 122.820 -0.039 0.000 1.902 124 A HA -0.168 4.151 4.320 -0.003 0.000 0.217 124 A C 2.528 180.086 177.584 -0.043 0.000 1.181 124 A CA 1.943 53.959 52.037 -0.034 0.000 0.623 124 A CB -0.715 18.270 19.000 -0.026 0.000 0.818 124 A HN 0.427 nan 8.150 nan 0.000 0.443 125 A N -1.123 121.665 122.820 -0.054 0.000 1.929 125 A HA -0.019 4.300 4.320 -0.003 0.000 0.216 125 A C 2.259 179.804 177.584 -0.065 0.000 1.176 125 A CA 2.083 54.087 52.037 -0.055 0.000 0.628 125 A CB -1.080 17.884 19.000 -0.059 0.000 0.816 125 A HN 0.432 nan 8.150 nan 0.000 0.444 126 T N -0.296 114.208 114.554 -0.084 0.000 2.821 126 T HA -0.094 4.255 4.350 -0.003 0.000 0.267 126 T C 1.848 176.502 174.700 -0.078 0.000 1.046 126 T CA 1.491 63.545 62.100 -0.077 0.000 1.139 126 T CB -0.354 68.456 68.868 -0.095 0.000 0.871 126 T HN 0.157 nan 8.240 nan 0.000 0.454 127 V N 1.659 121.530 119.914 -0.071 0.000 2.358 127 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 127 V C 2.617 178.673 176.094 -0.063 0.000 1.047 127 V CA 1.591 63.849 62.300 -0.070 0.000 1.035 127 V CB -0.696 31.098 31.823 -0.049 0.000 0.658 127 V HN 0.506 nan 8.190 nan 0.000 0.452 128 Q N -0.232 119.536 119.800 -0.053 0.000 2.170 128 Q HA -0.163 4.176 4.340 -0.003 0.000 0.203 128 Q C 2.398 178.364 176.000 -0.055 0.000 0.976 128 Q CA 1.669 57.443 55.803 -0.048 0.000 0.858 128 Q CB -0.363 28.353 28.738 -0.037 0.000 0.907 128 Q HN 0.695 nan 8.270 nan 0.000 0.433 129 A N 0.799 123.588 122.820 -0.052 0.000 1.898 129 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 129 A C 1.999 179.547 177.584 -0.060 0.000 1.181 129 A CA 0.977 52.988 52.037 -0.044 0.000 0.620 129 A CB -0.467 18.520 19.000 -0.021 0.000 0.819 129 A HN 0.279 nan 8.150 nan 0.000 0.442 130 I N -0.563 119.962 120.570 -0.074 0.000 2.252 130 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 130 I C 2.556 178.558 176.117 -0.192 0.000 1.102 130 I CA 0.982 62.226 61.300 -0.093 0.000 1.385 130 I CB -0.334 37.613 38.000 -0.090 0.000 1.064 130 I HN 0.328 nan 8.210 nan 0.000 0.414 131 Q N 0.631 120.350 119.800 -0.135 0.000 2.224 131 Q HA -0.124 4.214 4.340 -0.003 0.000 0.203 131 Q C 2.412 178.312 176.000 -0.166 0.000 0.970 131 Q CA 1.575 57.293 55.803 -0.142 0.000 0.865 131 Q CB -0.274 28.417 28.738 -0.078 0.000 0.922 131 Q HN 0.566 nan 8.270 nan 0.000 0.445 132 A N 0.657 123.394 122.820 -0.138 0.000 1.898 132 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 132 A C 2.142 179.625 177.584 -0.168 0.000 1.181 132 A CA 1.165 53.131 52.037 -0.118 0.000 0.620 132 A CB -0.420 18.536 19.000 -0.073 0.000 0.819 132 A HN 0.276 nan 8.150 nan 0.000 0.442 133 M N -0.887 118.570 119.600 -0.238 0.000 2.229 133 M HA -0.130 4.348 4.480 -0.003 0.000 0.264 133 M C 2.218 178.195 176.300 -0.539 0.000 1.063 133 M CA 1.717 56.830 55.300 -0.312 0.000 1.114 133 M CB -0.288 32.146 32.600 -0.278 0.000 1.387 133 M HN 0.468 nan 8.290 nan 0.000 0.420 134 K N 0.874 120.827 120.400 -0.745 0.000 2.057 134 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 134 K C 1.592 178.051 176.600 -0.235 0.000 1.049 134 K CA 1.512 57.406 56.287 -0.654 0.000 0.931 134 K CB 0.088 32.327 32.500 -0.435 0.000 0.714 134 K HN 0.387 nan 8.250 nan 0.000 0.440 135 E N -0.159 119.937 120.200 -0.174 0.000 2.107 135 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 135 E C 1.954 178.517 176.600 -0.063 0.000 0.982 135 E CA 1.046 57.395 56.400 -0.086 0.000 0.809 135 E CB 0.198 29.857 29.700 -0.068 0.000 0.756 135 E HN 0.094 nan 8.360 nan 0.000 0.459 136 V N 1.109 120.974 119.914 -0.081 0.000 2.379 136 V HA -0.196 3.923 4.120 -0.003 0.000 0.245 136 V C 2.236 178.318 176.094 -0.019 0.000 1.044 136 V CA 1.974 64.247 62.300 -0.044 0.000 1.036 136 V CB -0.545 31.251 31.823 -0.045 0.000 0.664 136 V HN 0.303 nan 8.190 nan 0.000 0.453 137 T N 0.559 115.099 114.554 -0.024 0.000 2.821 137 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 137 T C 2.065 176.801 174.700 0.060 0.000 1.046 137 T CA 1.442 63.572 62.100 0.051 0.000 1.139 137 T CB -0.366 68.593 68.868 0.151 0.000 0.871 137 T HN 0.544 nan 8.240 nan 0.000 0.454 138 A N 1.999 124.843 122.820 0.040 0.000 1.972 138 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 138 A C 2.566 180.168 177.584 0.030 0.000 1.169 138 A CA 1.982 54.046 52.037 0.045 0.000 0.635 138 A CB -0.800 18.219 19.000 0.031 0.000 0.810 138 A HN 0.605 nan 8.150 nan 0.000 0.446 139 S N -0.202 115.508 115.700 0.017 0.000 2.402 139 S HA -0.033 4.435 4.470 -0.003 0.000 0.229 139 S C 1.813 176.424 174.600 0.018 0.000 1.021 139 S CA 1.341 59.550 58.200 0.014 0.000 0.974 139 S CB -0.554 62.650 63.200 0.006 0.000 0.800 139 S HN 0.459 nan 8.310 nan 0.000 0.484 140 L N 1.550 122.787 121.223 0.024 0.000 2.084 140 L HA 0.071 4.409 4.340 -0.003 0.000 0.202 140 L C 2.854 179.742 176.870 0.030 0.000 1.074 140 L CA 1.062 55.918 54.840 0.025 0.000 0.757 140 L CB -0.772 41.304 42.059 0.028 0.000 0.918 140 L HN 0.388 nan 8.230 nan 0.000 0.444 141 V N -2.079 117.859 119.914 0.041 0.000 2.809 141 V HA 0.345 4.464 4.120 -0.003 0.000 0.256 141 V C 1.001 177.117 176.094 0.036 0.000 1.080 141 V CA 0.559 62.884 62.300 0.043 0.000 1.102 141 V CB -1.130 30.729 31.823 0.060 0.000 0.705 141 V HN 0.557 nan 8.190 nan 0.000 0.475 142 G N -1.066 107.755 108.800 0.035 0.000 2.498 142 G HA2 0.283 4.241 3.960 -0.003 0.000 0.651 142 G HA3 0.283 4.241 3.960 -0.003 0.000 0.651 142 G C 0.418 175.337 174.900 0.033 0.000 1.284 142 G CA -0.250 44.867 45.100 0.029 0.000 0.950 142 G HN 1.168 nan 8.290 nan 0.000 0.511 143 A N -1.095 121.742 122.820 0.027 0.000 1.897 143 A HA 0.148 4.467 4.320 -0.003 0.000 0.215 143 A C 1.955 179.558 177.584 0.032 0.000 1.181 143 A CA 2.469 54.523 52.037 0.027 0.000 0.620 143 A CB -0.400 18.612 19.000 0.020 0.000 0.821 143 A HN 0.672 nan 8.150 nan 0.000 0.443 144 D N 0.279 120.696 120.400 0.029 0.000 2.084 144 D HA -0.025 4.613 4.640 -0.003 0.000 0.196 144 D C 2.202 178.527 176.300 0.041 0.000 0.985 144 D CA 1.645 55.663 54.000 0.030 0.000 0.826 144 D CB -0.448 40.366 40.800 0.023 0.000 0.978 144 D HN 0.398 nan 8.370 nan 0.000 0.456 145 A N 0.775 123.622 122.820 0.044 0.000 2.014 145 A HA 0.085 4.403 4.320 -0.003 0.000 0.218 145 A C 2.300 179.934 177.584 0.082 0.000 1.163 145 A CA 1.686 53.758 52.037 0.058 0.000 0.652 145 A CB -0.781 18.248 19.000 0.049 0.000 0.808 145 A HN 0.287 nan 8.150 nan 0.000 0.449 146 G N -0.196 108.650 108.800 0.078 0.000 2.408 146 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 146 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 146 G C 1.621 176.586 174.900 0.109 0.000 1.150 146 G CA 1.097 46.256 45.100 0.099 0.000 0.776 146 G HN 0.550 nan 8.290 nan 0.000 0.542 147 K N 0.188 120.634 120.400 0.077 0.000 2.057 147 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 147 K C 2.355 178.997 176.600 0.070 0.000 1.050 147 K CA 1.464 57.790 56.287 0.064 0.000 0.935 147 K CB -0.080 32.444 32.500 0.040 0.000 0.715 147 K HN 0.225 nan 8.250 nan 0.000 0.439 148 E N 0.470 120.719 120.200 0.081 0.000 2.077 148 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 148 E C 1.921 178.621 176.600 0.167 0.000 0.989 148 E CA 1.359 57.818 56.400 0.100 0.000 0.800 148 E CB 0.001 29.776 29.700 0.124 0.000 0.746 148 E HN 0.213 nan 8.360 nan 0.000 0.452 149 M N -0.495 119.217 119.600 0.186 0.000 2.159 149 M HA -0.025 4.454 4.480 -0.003 0.000 0.263 149 M C 2.269 178.729 176.300 0.267 0.000 1.063 149 M CA 1.575 56.995 55.300 0.200 0.000 1.110 149 M CB -1.256 31.491 32.600 0.245 0.000 1.374 149 M HN 0.307 nan 8.290 nan 0.000 0.411 150 G N 0.182 109.165 108.800 0.304 0.000 2.462 150 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.220 150 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.220 150 G C 1.629 176.624 174.900 0.158 0.000 1.121 150 G CA 0.459 45.742 45.100 0.305 0.000 0.758 150 G HN 0.438 nan 8.290 nan 0.000 0.559 151 I N -0.725 119.837 120.570 -0.013 0.000 2.226 151 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 151 I C 2.188 178.169 176.117 -0.226 0.000 1.100 151 I CA 1.051 62.225 61.300 -0.209 0.000 1.374 151 I CB -0.191 37.514 38.000 -0.492 0.000 1.057 151 I HN 0.170 nan 8.210 nan 0.000 0.413 152 Y N -1.059 119.260 120.300 0.032 0.000 2.517 152 Y HA 0.005 4.553 4.550 -0.003 0.000 0.281 152 Y C 2.052 177.967 175.900 0.025 0.000 1.125 152 Y CA 0.367 58.466 58.100 -0.002 0.000 1.283 152 Y CB -0.480 37.908 38.460 -0.121 0.000 1.042 152 Y HN -0.022 nan 8.280 nan 0.000 0.547 153 F N 0.728 120.801 119.950 0.205 0.000 2.113 153 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 153 F C 1.803 177.653 175.800 0.084 0.000 1.103 153 F CA 1.341 59.418 58.000 0.129 0.000 1.248 153 F CB -0.566 38.484 39.000 0.083 0.000 0.999 153 F HN 0.006 nan 8.300 nan 0.000 0.475 154 D N -1.684 118.873 120.400 0.263 0.000 2.264 154 D HA -0.189 4.449 4.640 -0.003 0.000 0.208 154 D C 1.932 178.309 176.300 0.129 0.000 0.966 154 D CA 0.823 54.910 54.000 0.144 0.000 0.864 154 D CB -0.554 40.303 40.800 0.095 0.000 0.933 154 D HN 0.280 nan 8.370 nan 0.000 0.499 155 Y N 0.935 121.265 120.300 0.050 0.000 2.242 155 Y HA -0.061 4.487 4.550 -0.002 0.000 0.291 155 Y C 2.036 177.970 175.900 0.056 0.000 1.137 155 Y CA 1.057 59.184 58.100 0.045 0.000 1.181 155 Y CB -0.093 38.407 38.460 0.067 0.000 0.989 155 Y HN -0.087 nan 8.280 nan 0.000 0.527 156 I N -1.386 119.290 120.570 0.177 0.000 2.252 156 I HA -0.359 3.809 4.170 -0.003 0.000 0.245 156 I C 2.284 178.378 176.117 -0.038 0.000 1.102 156 I CA 1.129 62.475 61.300 0.076 0.000 1.385 156 I CB -0.577 37.484 38.000 0.101 0.000 1.064 156 I HN 0.276 nan 8.210 nan 0.000 0.414 157 C N 0.024 119.309 119.300 -0.025 0.000 2.435 157 C HA -0.103 4.355 4.460 -0.003 0.000 0.279 157 C C 3.125 178.077 174.990 -0.063 0.000 1.321 157 C CA 0.927 59.916 59.018 -0.049 0.000 1.752 157 C CB -0.976 26.751 27.740 -0.022 0.000 1.959 157 C HN 0.474 nan 8.230 nan 0.000 0.500 158 S N 0.814 116.456 115.700 -0.096 0.000 2.383 158 S HA -0.034 4.435 4.470 -0.003 0.000 0.227 158 S C 2.091 176.589 174.600 -0.169 0.000 1.026 158 S CA 1.403 59.520 58.200 -0.138 0.000 0.981 158 S CB -0.525 62.559 63.200 -0.194 0.000 0.818 158 S HN 0.765 nan 8.310 nan 0.000 0.472 159 G N 1.524 110.197 108.800 -0.211 0.000 2.408 159 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.217 159 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.217 159 G C 1.316 176.172 174.900 -0.074 0.000 1.150 159 G CA 0.376 45.375 45.100 -0.168 0.000 0.776 159 G HN 0.417 nan 8.290 nan 0.000 0.542 160 L N 0.774 121.975 121.223 -0.038 0.000 2.056 160 L HA 0.046 4.384 4.340 -0.003 0.000 0.207 160 L C 1.931 178.809 176.870 0.013 0.000 1.078 160 L CA 0.272 55.125 54.840 0.022 0.000 0.749 160 L CB -0.479 41.614 42.059 0.057 0.000 0.901 160 L HN 0.087 nan 8.230 nan 0.000 0.433 161 S N 0.000 115.691 115.700 -0.015 0.000 2.498 161 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 161 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 161 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517