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 1b33_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN SSDVQGKYLD TAALEKLKSY FSTGELRVRA ATTIAANAAA DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPISATVQAI QAMKEVTASL VGPDAGKEMG DATA SEQUENCE VYFDYICSGL 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 Q N -0.008 119.757 119.800 -0.059 0.000 2.462 2 Q HA 0.730 5.070 4.340 -0.000 0.000 0.285 2 Q C -2.135 173.800 176.000 -0.109 0.000 1.035 2 Q CA -0.953 54.804 55.803 -0.076 0.000 0.799 2 Q CB 2.640 31.336 28.738 -0.070 0.000 1.452 2 Q HN 0.779 nan 8.270 nan 0.000 0.404 3 D N 0.492 120.809 120.400 -0.139 0.000 2.494 3 D HA 0.511 5.151 4.640 -0.000 0.000 0.259 3 D C 0.787 176.910 176.300 -0.296 0.000 1.109 3 D CA -0.239 53.631 54.000 -0.217 0.000 1.040 3 D CB 0.656 41.328 40.800 -0.214 0.000 1.175 3 D HN 0.621 nan 8.370 nan 0.000 0.584 4 A N 0.017 122.539 122.820 -0.496 0.000 1.948 4 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 4 A C 2.077 179.412 177.584 -0.414 0.000 1.177 4 A CA 1.361 53.095 52.037 -0.505 0.000 0.636 4 A CB -0.921 17.615 19.000 -0.774 0.000 0.815 4 A HN 0.583 nan 8.150 nan 0.000 0.449 5 I N -0.023 120.276 120.570 -0.452 0.000 2.113 5 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 5 I C 2.575 178.603 176.117 -0.147 0.000 1.070 5 I CA 2.173 63.324 61.300 -0.248 0.000 1.332 5 I CB -2.108 35.822 38.000 -0.118 0.000 1.044 5 I HN 0.260 nan 8.210 nan 0.000 0.402 6 T N 1.587 116.063 114.554 -0.130 0.000 2.720 6 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 6 T C 2.069 176.717 174.700 -0.087 0.000 1.037 6 T CA 1.620 63.668 62.100 -0.087 0.000 1.144 6 T CB -0.426 68.395 68.868 -0.078 0.000 0.864 6 T HN 0.462 nan 8.240 nan 0.000 0.444 7 A N 0.960 123.714 122.820 -0.111 0.000 1.908 7 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 7 A C 2.604 180.143 177.584 -0.076 0.000 1.181 7 A CA 1.597 53.580 52.037 -0.090 0.000 0.627 7 A CB -1.079 17.860 19.000 -0.102 0.000 0.818 7 A HN 0.369 nan 8.150 nan 0.000 0.445 8 V N 0.006 119.865 119.914 -0.091 0.000 2.358 8 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 8 V C 2.412 178.476 176.094 -0.049 0.000 1.047 8 V CA 1.895 64.153 62.300 -0.069 0.000 1.035 8 V CB -0.616 31.157 31.823 -0.083 0.000 0.658 8 V HN 0.575 nan 8.190 nan 0.000 0.452 9 I N 0.496 121.035 120.570 -0.052 0.000 2.208 9 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 9 I C 2.214 178.307 176.117 -0.041 0.000 1.097 9 I CA 2.065 63.341 61.300 -0.040 0.000 1.363 9 I CB -0.535 37.443 38.000 -0.038 0.000 1.051 9 I HN 0.445 nan 8.210 nan 0.000 0.413 10 N N 0.078 118.752 118.700 -0.043 0.000 2.188 10 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 10 N C 1.972 177.463 175.510 -0.031 0.000 1.018 10 N CA 1.471 54.498 53.050 -0.037 0.000 0.858 10 N CB -0.051 38.414 38.487 -0.037 0.000 0.989 10 N HN 0.368 nan 8.380 nan 0.000 0.426 11 S N -0.091 115.591 115.700 -0.030 0.000 2.383 11 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 11 S C 2.027 176.616 174.600 -0.018 0.000 1.026 11 S CA 0.820 59.007 58.200 -0.022 0.000 0.981 11 S CB -0.175 63.013 63.200 -0.021 0.000 0.818 11 S HN 0.065 nan 8.310 nan 0.000 0.472 12 S N 1.957 117.645 115.700 -0.020 0.000 2.368 12 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 12 S C 1.647 176.232 174.600 -0.025 0.000 1.029 12 S CA 1.371 59.562 58.200 -0.014 0.000 0.988 12 S CB -0.683 62.509 63.200 -0.012 0.000 0.838 12 S HN 0.724 nan 8.310 nan 0.000 0.462 13 D N 1.394 121.772 120.400 -0.037 0.000 2.123 13 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 13 D C 1.971 178.252 176.300 -0.031 0.000 0.992 13 D CA 1.547 55.520 54.000 -0.045 0.000 0.833 13 D CB -0.214 40.558 40.800 -0.047 0.000 0.954 13 D HN 0.303 nan 8.370 nan 0.000 0.455 14 V N -1.505 118.395 119.914 -0.023 0.000 2.720 14 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 14 V C 1.734 177.822 176.094 -0.010 0.000 1.082 14 V CA 1.601 63.891 62.300 -0.016 0.000 1.101 14 V CB -0.809 31.006 31.823 -0.013 0.000 0.693 14 V HN 0.210 nan 8.190 nan 0.000 0.479 15 Q N 0.836 120.631 119.800 -0.008 0.000 2.408 15 Q HA 0.323 4.663 4.340 -0.000 0.000 0.205 15 Q C 1.671 177.672 176.000 0.002 0.000 0.919 15 Q CA 0.519 56.322 55.803 0.000 0.000 0.932 15 Q CB 0.398 29.139 28.738 0.006 0.000 1.058 15 Q HN 0.905 nan 8.270 nan 0.000 0.517 16 G N 1.878 110.672 108.800 -0.010 0.000 2.198 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 16 G C -0.233 174.667 174.900 -0.001 0.000 1.025 16 G CA 0.336 45.426 45.100 -0.016 0.000 0.769 16 G HN 0.152 nan 8.290 nan 0.000 0.507 17 K N -0.928 119.476 120.400 0.007 0.000 2.208 17 K HA 0.557 4.877 4.320 -0.000 0.000 0.247 17 K C -0.154 176.480 176.600 0.057 0.000 0.953 17 K CA -0.973 55.354 56.287 0.066 0.000 0.837 17 K CB 1.282 33.824 32.500 0.070 0.000 1.131 17 K HN 0.093 nan 8.250 nan 0.000 0.431 18 Y N 1.056 121.358 120.300 0.003 0.000 2.357 18 Y HA 0.033 4.583 4.550 -0.000 0.000 0.340 18 Y C 0.771 176.675 175.900 0.006 0.000 1.260 18 Y CA -0.155 57.948 58.100 0.006 0.000 1.425 18 Y CB 0.353 38.817 38.460 0.007 0.000 1.326 18 Y HN 0.286 nan 8.280 nan 0.000 0.580 19 L N 4.208 125.524 121.223 0.156 0.000 2.615 19 L HA -0.027 4.313 4.340 -0.000 0.000 0.271 19 L C 0.171 177.096 176.870 0.091 0.000 1.183 19 L CA -0.163 54.732 54.840 0.092 0.000 0.933 19 L CB -0.500 41.604 42.059 0.075 0.000 1.199 19 L HN 0.678 nan 8.230 nan 0.000 0.487 20 D N 1.143 121.581 120.400 0.064 0.000 2.506 20 D HA 0.128 4.768 4.640 -0.000 0.000 0.272 20 D C 0.999 177.321 176.300 0.036 0.000 1.214 20 D CA -0.657 53.373 54.000 0.049 0.000 1.067 20 D CB 0.357 41.181 40.800 0.040 0.000 1.117 20 D HN 0.326 nan 8.370 nan 0.000 0.578 21 T N -0.351 114.220 114.554 0.028 0.000 2.684 21 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 21 T C 1.894 176.606 174.700 0.020 0.000 1.036 21 T CA 2.409 64.523 62.100 0.024 0.000 1.148 21 T CB -0.702 68.178 68.868 0.019 0.000 0.863 21 T HN 0.591 nan 8.240 nan 0.000 0.436 22 A N 1.519 124.349 122.820 0.016 0.000 1.883 22 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 22 A C 2.653 180.241 177.584 0.006 0.000 1.186 22 A CA 2.153 54.197 52.037 0.011 0.000 0.624 22 A CB -1.226 17.779 19.000 0.009 0.000 0.822 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 A N -0.354 122.470 122.820 0.008 0.000 1.858 23 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 23 A C 2.172 179.755 177.584 -0.002 0.000 1.190 23 A CA 1.507 53.544 52.037 -0.001 0.000 0.617 23 A CB -0.708 18.296 19.000 0.006 0.000 0.827 23 A HN 0.475 nan 8.150 nan 0.000 0.443 24 L N -0.907 120.327 121.223 0.019 0.000 2.127 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 24 L C 2.628 179.513 176.870 0.025 0.000 1.089 24 L CA 1.569 56.429 54.840 0.033 0.000 0.757 24 L CB -0.457 41.632 42.059 0.050 0.000 0.899 24 L HN 0.337 nan 8.230 nan 0.000 0.434 25 E N 0.431 120.641 120.200 0.017 0.000 2.072 25 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 25 E C 2.147 178.746 176.600 -0.002 0.000 0.985 25 E CA 1.220 57.629 56.400 0.016 0.000 0.801 25 E CB 0.041 29.750 29.700 0.015 0.000 0.750 25 E HN 0.253 nan 8.360 nan 0.000 0.452 26 K N -0.298 120.091 120.400 -0.018 0.000 2.057 26 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 26 K C 2.105 178.652 176.600 -0.089 0.000 1.049 26 K CA 1.004 57.267 56.287 -0.039 0.000 0.931 26 K CB -0.120 32.353 32.500 -0.045 0.000 0.714 26 K HN 0.129 nan 8.250 nan 0.000 0.440 27 L N 0.855 122.002 121.223 -0.128 0.000 2.017 27 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 27 L C 2.294 178.935 176.870 -0.381 0.000 1.073 27 L CA 1.405 56.056 54.840 -0.315 0.000 0.745 27 L CB -0.422 41.511 42.059 -0.210 0.000 0.894 27 L HN 0.136 nan 8.230 nan 0.000 0.432 28 K N -0.359 120.003 120.400 -0.063 0.000 2.063 28 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 28 K C 2.408 179.041 176.600 0.056 0.000 1.048 28 K CA 1.755 58.101 56.287 0.098 0.000 0.928 28 K CB -0.281 32.282 32.500 0.105 0.000 0.713 28 K HN 0.148 nan 8.250 nan 0.000 0.442 29 S N 0.198 115.904 115.700 0.009 0.000 2.383 29 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 29 S C 1.913 176.531 174.600 0.030 0.000 1.030 29 S CA 1.166 59.380 58.200 0.023 0.000 1.002 29 S CB -0.313 62.899 63.200 0.020 0.000 0.829 29 S HN 0.401 nan 8.310 nan 0.000 0.467 30 Y N 1.204 121.408 120.300 -0.160 0.000 2.133 30 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 30 Y C 1.733 177.613 175.900 -0.034 0.000 1.134 30 Y CA 1.612 59.617 58.100 -0.158 0.000 1.133 30 Y CB -0.865 37.411 38.460 -0.307 0.000 0.987 30 Y HN 0.295 nan 8.280 nan 0.000 0.502 31 F N 0.603 120.524 119.950 -0.049 0.000 2.120 31 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 31 F C 2.890 178.604 175.800 -0.144 0.000 1.095 31 F CA 1.546 59.470 58.000 -0.127 0.000 1.249 31 F CB -1.621 37.376 39.000 -0.006 0.000 0.995 31 F HN 0.214 nan 8.300 nan 0.000 0.480 32 S N -1.204 114.556 115.700 0.100 0.000 2.453 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 32 S C 1.749 176.335 174.600 -0.022 0.000 1.005 32 S CA 1.257 59.479 58.200 0.037 0.000 0.949 32 S CB -1.187 62.040 63.200 0.044 0.000 0.774 32 S HN 0.498 nan 8.310 nan 0.000 0.510 33 T N -2.281 112.227 114.554 -0.077 0.000 3.060 33 T HA 0.372 4.722 4.350 -0.000 0.000 0.249 33 T C 1.891 176.494 174.700 -0.162 0.000 1.079 33 T CA 0.415 62.461 62.100 -0.089 0.000 1.013 33 T CB -0.320 68.518 68.868 -0.051 0.000 0.975 33 T HN 0.364 nan 8.240 nan 0.000 0.518 34 G N 1.981 110.621 108.800 -0.267 0.000 2.529 34 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 34 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 34 G C 1.429 176.252 174.900 -0.129 0.000 1.177 34 G CA 1.254 46.181 45.100 -0.288 0.000 0.773 34 G HN 0.536 nan 8.290 nan 0.000 0.573 35 E N 0.287 120.439 120.200 -0.081 0.000 2.085 35 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 35 E C 2.611 179.190 176.600 -0.034 0.000 0.994 35 E CA 0.833 57.206 56.400 -0.045 0.000 0.801 35 E CB -0.395 29.286 29.700 -0.032 0.000 0.743 35 E HN 0.478 nan 8.360 nan 0.000 0.453 36 L N -0.364 120.839 121.223 -0.033 0.000 2.217 36 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 36 L C 2.523 179.387 176.870 -0.010 0.000 1.107 36 L CA 0.938 55.769 54.840 -0.015 0.000 0.783 36 L CB -0.296 41.758 42.059 -0.007 0.000 0.919 36 L HN 0.084 nan 8.230 nan 0.000 0.442 37 R N -0.538 119.946 120.500 -0.025 0.000 2.073 37 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 37 R C 2.290 178.587 176.300 -0.005 0.000 1.120 37 R CA 0.921 57.016 56.100 -0.009 0.000 0.967 37 R CB -0.352 29.938 30.300 -0.015 0.000 0.862 37 R HN 0.128 nan 8.270 nan 0.000 0.436 38 V N 1.012 120.917 119.914 -0.015 0.000 2.343 38 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 38 V C 2.438 178.531 176.094 -0.002 0.000 1.051 38 V CA 1.737 64.033 62.300 -0.006 0.000 1.036 38 V CB -0.521 31.295 31.823 -0.011 0.000 0.654 38 V HN 0.296 nan 8.190 nan 0.000 0.451 39 R N 0.001 120.499 120.500 -0.004 0.000 2.081 39 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 39 R C 2.330 178.633 176.300 0.006 0.000 1.131 39 R CA 1.647 57.748 56.100 0.001 0.000 0.960 39 R CB -0.437 29.863 30.300 0.000 0.000 0.856 39 R HN 0.497 nan 8.270 nan 0.000 0.436 40 A N 0.617 123.442 122.820 0.009 0.000 1.902 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 40 A C 2.331 179.920 177.584 0.009 0.000 1.181 40 A CA 1.673 53.719 52.037 0.016 0.000 0.623 40 A CB -0.763 18.251 19.000 0.023 0.000 0.818 40 A HN 0.526 nan 8.150 nan 0.000 0.443 41 A N -0.944 121.878 122.820 0.002 0.000 1.933 41 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 41 A C 2.292 179.873 177.584 -0.006 0.000 1.175 41 A CA 2.310 54.343 52.037 -0.006 0.000 0.628 41 A CB -1.253 17.749 19.000 0.003 0.000 0.814 41 A HN 0.440 nan 8.150 nan 0.000 0.444 42 T N -0.368 114.186 114.554 -0.000 0.000 2.777 42 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 42 T C 1.999 176.699 174.700 0.000 0.000 1.040 42 T CA 1.901 64.000 62.100 -0.001 0.000 1.141 42 T CB -0.473 68.395 68.868 0.001 0.000 0.868 42 T HN 0.551 nan 8.240 nan 0.000 0.444 43 T N 2.112 116.669 114.554 0.005 0.000 2.737 43 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 43 T C 2.017 176.724 174.700 0.011 0.000 1.038 43 T CA 0.825 62.931 62.100 0.010 0.000 1.144 43 T CB -0.384 68.494 68.868 0.017 0.000 0.866 43 T HN 0.305 nan 8.240 nan 0.000 0.434 44 I N 1.502 122.079 120.570 0.012 0.000 2.208 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 44 I C 2.937 179.050 176.117 -0.007 0.000 1.097 44 I CA 1.141 62.450 61.300 0.014 0.000 1.363 44 I CB -0.533 37.475 38.000 0.014 0.000 1.051 44 I HN 0.191 nan 8.210 nan 0.000 0.413 45 A N 0.858 123.665 122.820 -0.022 0.000 1.883 45 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 45 A C 2.484 180.055 177.584 -0.021 0.000 1.186 45 A CA 2.040 54.056 52.037 -0.034 0.000 0.624 45 A CB -0.909 18.072 19.000 -0.032 0.000 0.822 45 A HN 0.447 nan 8.150 nan 0.000 0.444 46 A N -0.967 121.847 122.820 -0.010 0.000 2.172 46 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 46 A C 1.398 178.982 177.584 0.000 0.000 1.154 46 A CA 1.565 53.600 52.037 -0.005 0.000 0.701 46 A CB -0.458 18.541 19.000 -0.001 0.000 0.789 46 A HN 0.622 nan 8.150 nan 0.000 0.465 47 N N -1.523 117.179 118.700 0.004 0.000 2.197 47 N HA 0.368 5.108 4.740 -0.000 0.000 0.228 47 N C 1.298 176.815 175.510 0.013 0.000 1.212 47 N CA 0.523 53.579 53.050 0.011 0.000 0.883 47 N CB 0.407 38.905 38.487 0.019 0.000 1.107 47 N HN 0.293 nan 8.380 nan 0.000 0.519 48 A N 1.104 123.925 122.820 0.001 0.000 1.884 48 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 48 A C 2.307 179.896 177.584 0.008 0.000 1.197 48 A CA 2.251 54.287 52.037 -0.002 0.000 0.637 48 A CB -1.018 17.962 19.000 -0.034 0.000 0.827 48 A HN 0.338 nan 8.150 nan 0.000 0.450 49 A N -0.630 122.194 122.820 0.005 0.000 1.930 49 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 49 A C 2.512 180.111 177.584 0.024 0.000 1.175 49 A CA 2.116 54.162 52.037 0.015 0.000 0.627 49 A CB -1.007 18.000 19.000 0.013 0.000 0.815 49 A HN 1.172 nan 8.150 nan 0.000 0.443 50 A N -0.008 122.826 122.820 0.022 0.000 1.902 50 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 50 A C 2.109 179.709 177.584 0.027 0.000 1.181 50 A CA 1.501 53.553 52.037 0.025 0.000 0.623 50 A CB -0.590 18.423 19.000 0.021 0.000 0.818 50 A HN 0.502 nan 8.150 nan 0.000 0.443 51 I N -0.562 120.025 120.570 0.029 0.000 2.179 51 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 51 I C 2.362 178.495 176.117 0.026 0.000 1.088 51 I CA 1.215 62.534 61.300 0.030 0.000 1.357 51 I CB -0.384 37.644 38.000 0.047 0.000 1.051 51 I HN 0.152 nan 8.210 nan 0.000 0.409 52 V N 1.038 120.973 119.914 0.034 0.000 2.343 52 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 52 V C 2.541 178.656 176.094 0.034 0.000 1.051 52 V CA 2.020 64.342 62.300 0.036 0.000 1.036 52 V CB -0.730 31.120 31.823 0.045 0.000 0.654 52 V HN 0.425 nan 8.190 nan 0.000 0.451 53 K N 0.168 120.593 120.400 0.042 0.000 2.032 53 K HA -0.292 4.028 4.320 -0.000 0.000 0.209 53 K C 2.252 178.880 176.600 0.046 0.000 1.048 53 K CA 2.306 58.625 56.287 0.052 0.000 0.927 53 K CB -0.191 32.339 32.500 0.051 0.000 0.712 53 K HN 0.589 nan 8.250 nan 0.000 0.441 54 E N -0.313 119.908 120.200 0.034 0.000 2.072 54 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 54 E C 1.782 178.393 176.600 0.019 0.000 0.985 54 E CA 1.029 57.446 56.400 0.029 0.000 0.801 54 E CB -0.132 29.580 29.700 0.021 0.000 0.750 54 E HN 0.440 nan 8.360 nan 0.000 0.452 55 A N 0.455 123.278 122.820 0.005 0.000 1.902 55 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 55 A C 2.404 179.984 177.584 -0.007 0.000 1.181 55 A CA 1.456 53.484 52.037 -0.014 0.000 0.623 55 A CB -0.697 18.282 19.000 -0.035 0.000 0.818 55 A HN 0.227 nan 8.150 nan 0.000 0.443 56 V N -0.081 119.833 119.914 -0.001 0.000 2.295 56 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 56 V C 3.075 179.176 176.094 0.013 0.000 1.049 56 V CA 2.016 64.306 62.300 -0.016 0.000 1.024 56 V CB -1.291 30.515 31.823 -0.027 0.000 0.648 56 V HN 0.621 nan 8.190 nan 0.000 0.447 57 A N -0.441 122.408 122.820 0.047 0.000 1.908 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 57 A C 2.313 179.944 177.584 0.078 0.000 1.181 57 A CA 2.006 54.095 52.037 0.086 0.000 0.627 57 A CB -0.435 18.624 19.000 0.098 0.000 0.818 57 A HN 0.538 nan 8.150 nan 0.000 0.445 58 K N -0.180 120.246 120.400 0.044 0.000 2.097 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 58 K C 2.181 178.796 176.600 0.024 0.000 1.050 58 K CA 1.693 57.998 56.287 0.031 0.000 0.938 58 K CB -0.123 32.383 32.500 0.010 0.000 0.718 58 K HN 0.680 nan 8.250 nan 0.000 0.442 59 S N -0.674 115.031 115.700 0.010 0.000 2.506 59 S HA 0.155 4.625 4.470 -0.000 0.000 0.219 59 S C 1.706 176.304 174.600 -0.003 0.000 1.031 59 S CA -0.254 57.946 58.200 -0.001 0.000 0.911 59 S CB 0.157 63.346 63.200 -0.019 0.000 0.812 59 S HN 0.097 nan 8.310 nan 0.000 0.497 60 L N 0.501 121.718 121.223 -0.009 0.000 2.600 60 L HA 0.461 4.801 4.340 -0.000 0.000 0.213 60 L C 0.493 177.356 176.870 -0.011 0.000 1.045 60 L CA -0.053 54.770 54.840 -0.029 0.000 0.863 60 L CB -0.203 41.802 42.059 -0.089 0.000 1.189 60 L HN 0.155 nan 8.230 nan 0.000 0.484 61 L N 0.281 121.507 121.223 0.005 0.000 2.483 61 L HA -0.053 4.287 4.340 -0.000 0.000 0.275 61 L C 0.058 176.976 176.870 0.079 0.000 1.220 61 L CA -0.040 54.782 54.840 -0.030 0.000 0.833 61 L CB -0.334 41.704 42.059 -0.036 0.000 1.102 61 L HN 0.252 nan 8.230 nan 0.000 0.490 62 Y N -0.350 119.985 120.300 0.060 0.000 3.305 62 Y HA -0.269 4.281 4.550 -0.000 0.000 0.212 62 Y C 0.717 176.634 175.900 0.029 0.000 1.248 62 Y CA 0.696 58.822 58.100 0.043 0.000 1.359 62 Y CB -2.026 36.455 38.460 0.034 0.000 1.407 62 Y HN 0.748 nan 8.280 nan 0.000 0.572 63 S N -3.189 112.574 115.700 0.104 0.000 2.811 63 S HA 0.540 5.010 4.470 -0.000 0.000 0.311 63 S C 0.688 175.313 174.600 0.041 0.000 1.152 63 S CA -0.498 57.743 58.200 0.068 0.000 0.864 63 S CB 1.859 65.086 63.200 0.046 0.000 1.226 63 S HN -0.031 nan 8.310 nan 0.000 0.541 64 D N 0.632 121.046 120.400 0.023 0.000 2.219 64 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 64 D C 1.714 178.019 176.300 0.008 0.000 0.970 64 D CA 0.886 54.891 54.000 0.007 0.000 0.851 64 D CB -0.406 40.394 40.800 -0.001 0.000 0.943 64 D HN 0.533 nan 8.370 nan 0.000 0.488 65 I N 0.880 121.456 120.570 0.010 0.000 2.335 65 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 65 I C 2.214 178.353 176.117 0.036 0.000 1.129 65 I CA 1.493 62.797 61.300 0.007 0.000 1.402 65 I CB -0.319 37.671 38.000 -0.016 0.000 1.069 65 I HN 0.069 nan 8.210 nan 0.000 0.424 66 T N -2.397 112.186 114.554 0.047 0.000 3.044 66 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 66 T C 1.004 175.802 174.700 0.163 0.000 1.081 66 T CA -0.282 61.881 62.100 0.105 0.000 1.040 66 T CB 0.048 68.957 68.868 0.067 0.000 0.962 66 T HN 0.138 nan 8.240 nan 0.000 0.506 67 R N 1.742 122.286 120.500 0.073 0.000 2.543 67 R HA 0.427 4.767 4.340 -0.000 0.000 0.268 67 R C -2.762 173.412 176.300 -0.211 0.000 1.067 67 R CA -2.338 53.758 56.100 -0.008 0.000 1.142 67 R CB -0.177 30.100 30.300 -0.038 0.000 1.110 67 R HN 0.074 nan 8.270 nan 0.000 0.549 68 P HA -0.110 nan 4.420 nan 0.000 0.261 68 P C 0.397 177.429 177.300 -0.446 0.000 1.173 68 P CA 1.474 63.899 63.100 -1.126 0.000 0.760 68 P CB 0.440 31.659 31.700 -0.801 0.000 0.783 69 G N 1.868 110.494 108.800 -0.290 0.000 2.254 69 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.225 69 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.225 69 G C 0.622 175.508 174.900 -0.023 0.000 1.003 69 G CA -0.186 44.853 45.100 -0.101 0.000 0.622 69 G HN 0.871 nan 8.290 nan 0.000 0.507 73 Y N 3.178 123.493 120.300 0.024 0.000 2.336 73 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 73 Y C 0.603 176.527 175.900 0.040 0.000 1.211 73 Y CA 1.600 59.723 58.100 0.037 0.000 1.346 73 Y CB 0.642 39.111 38.460 0.016 0.000 1.271 73 Y HN 0.372 nan 8.280 nan 0.000 0.538 74 T N 0.778 114.845 114.554 -0.811 0.000 0.545 74 T HA -0.179 4.171 4.350 -0.000 0.000 0.773 74 T C 0.492 175.053 174.700 -0.232 0.000 0.992 74 T CA 0.105 61.859 62.100 -0.577 0.000 4.074 74 T CB -1.957 66.722 68.868 -0.314 0.000 2.301 74 T HN 1.318 nan 8.240 nan 0.000 0.398 75 T N 0.706 115.141 114.554 -0.197 0.000 2.803 75 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 75 T C 1.864 176.551 174.700 -0.022 0.000 1.052 75 T CA 1.615 63.654 62.100 -0.102 0.000 1.136 75 T CB -0.324 68.472 68.868 -0.120 0.000 0.864 75 T HN 1.001 nan 8.240 nan 0.000 0.467 76 R N 1.179 121.652 120.500 -0.046 0.000 2.083 76 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 76 R C 2.760 179.066 176.300 0.011 0.000 1.137 76 R CA 1.294 57.384 56.100 -0.016 0.000 0.951 76 R CB -0.149 30.133 30.300 -0.030 0.000 0.851 76 R HN 0.379 nan 8.270 nan 0.000 0.434 77 R N -1.072 119.431 120.500 0.004 0.000 2.119 77 R HA -0.123 4.217 4.340 -0.000 0.000 0.222 77 R C 2.179 178.503 176.300 0.039 0.000 1.088 77 R CA 1.175 57.282 56.100 0.012 0.000 0.984 77 R CB -0.437 29.863 30.300 -0.000 0.000 0.884 77 R HN 0.300 nan 8.270 nan 0.000 0.447 78 Y N 1.665 121.932 120.300 -0.054 0.000 2.097 78 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 78 Y C 2.344 178.230 175.900 -0.023 0.000 1.152 78 Y CA 1.556 59.632 58.100 -0.041 0.000 1.136 78 Y CB -0.434 37.992 38.460 -0.058 0.000 0.975 78 Y HN 0.042 nan 8.280 nan 0.000 0.498 79 A N 0.209 123.186 122.820 0.261 0.000 1.933 79 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 79 A C 2.412 180.048 177.584 0.087 0.000 1.175 79 A CA 1.956 54.096 52.037 0.172 0.000 0.628 79 A CB -1.475 17.587 19.000 0.104 0.000 0.814 79 A HN 0.602 nan 8.150 nan 0.000 0.444 80 A N -1.148 121.702 122.820 0.050 0.000 1.898 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 80 A C 2.403 179.994 177.584 0.012 0.000 1.181 80 A CA 1.634 53.686 52.037 0.024 0.000 0.620 80 A CB -1.389 17.617 19.000 0.010 0.000 0.819 80 A HN 0.793 nan 8.150 nan 0.000 0.442 81 C N 0.536 119.822 119.300 -0.023 0.000 2.436 81 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 81 C C 2.702 177.679 174.990 -0.022 0.000 1.241 81 C CA 1.098 60.086 59.018 -0.051 0.000 1.721 81 C CB -1.392 26.260 27.740 -0.147 0.000 2.043 81 C HN 0.682 nan 8.230 nan 0.000 0.472 82 I N 0.137 120.679 120.570 -0.047 0.000 2.493 82 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 82 I C 2.671 178.827 176.117 0.066 0.000 1.160 82 I CA 1.817 63.120 61.300 0.005 0.000 1.445 82 I CB -0.900 37.116 38.000 0.025 0.000 1.086 82 I HN 0.373 nan 8.210 nan 0.000 0.433 83 R N 1.488 122.038 120.500 0.083 0.000 2.081 83 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 83 R C 1.692 178.114 176.300 0.204 0.000 1.131 83 R CA 2.297 58.486 56.100 0.149 0.000 0.960 83 R CB -0.303 30.077 30.300 0.132 0.000 0.856 83 R HN 0.385 nan 8.270 nan 0.000 0.436 84 D N 0.722 121.163 120.400 0.068 0.000 2.097 84 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 84 D C 1.887 178.086 176.300 -0.167 0.000 0.989 84 D CA 0.746 54.688 54.000 -0.098 0.000 0.827 84 D CB -0.179 40.603 40.800 -0.030 0.000 0.966 84 D HN 0.124 nan 8.370 nan 0.000 0.456 85 L N 1.267 122.542 121.223 0.087 0.000 2.042 85 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 85 L C 1.710 178.676 176.870 0.159 0.000 1.076 85 L CA 1.621 56.596 54.840 0.225 0.000 0.749 85 L CB -0.974 41.178 42.059 0.156 0.000 0.893 85 L HN -0.009 nan 8.230 nan 0.000 0.432 86 D N -1.516 118.940 120.400 0.093 0.000 2.104 86 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 86 D C 2.222 178.483 176.300 -0.066 0.000 0.994 86 D CA 1.459 55.462 54.000 0.006 0.000 0.830 86 D CB -0.280 40.497 40.800 -0.037 0.000 0.959 86 D HN 0.308 nan 8.370 nan 0.000 0.452 87 Y N -0.023 120.240 120.300 -0.061 0.000 2.145 87 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 87 Y C 2.399 178.374 175.900 0.124 0.000 1.145 87 Y CA 1.108 59.200 58.100 -0.013 0.000 1.148 87 Y CB -0.690 37.733 38.460 -0.062 0.000 0.981 87 Y HN 0.051 nan 8.280 nan 0.000 0.507 88 Y N -1.021 119.483 120.300 0.340 0.000 2.128 88 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 88 Y C 2.364 178.424 175.900 0.267 0.000 1.154 88 Y CA 0.966 59.252 58.100 0.309 0.000 1.149 88 Y CB -1.248 37.385 38.460 0.288 0.000 0.976 88 Y HN 0.128 nan 8.280 nan 0.000 0.505 89 L N 0.374 121.820 121.223 0.372 0.000 2.017 89 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 89 L C 2.563 179.428 176.870 -0.009 0.000 1.073 89 L CA 1.819 56.817 54.840 0.264 0.000 0.745 89 L CB -0.664 41.510 42.059 0.191 0.000 0.894 89 L HN 0.106 nan 8.230 nan 0.000 0.432 90 R N -2.264 118.130 120.500 -0.176 0.000 2.075 90 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 90 R C 2.288 178.120 176.300 -0.780 0.000 1.126 90 R CA 1.658 57.431 56.100 -0.545 0.000 0.963 90 R CB -0.408 29.472 30.300 -0.699 0.000 0.858 90 R HN 0.385 nan 8.270 nan 0.000 0.435 91 Y N -0.052 120.073 120.300 -0.293 0.000 2.242 91 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 91 Y C 2.325 178.173 175.900 -0.087 0.000 1.137 91 Y CA 1.239 59.279 58.100 -0.100 0.000 1.181 91 Y CB -0.363 38.172 38.460 0.124 0.000 0.989 91 Y HN 0.215 nan 8.280 nan 0.000 0.527 92 A N -0.719 122.122 122.820 0.036 0.000 1.933 92 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 92 A C 2.265 179.704 177.584 -0.242 0.000 1.175 92 A CA 2.221 54.169 52.037 -0.148 0.000 0.628 92 A CB -1.133 17.587 19.000 -0.467 0.000 0.814 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 T N -1.015 113.397 114.554 -0.235 0.000 2.737 93 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 93 T C 1.759 176.390 174.700 -0.115 0.000 1.038 93 T CA 1.580 63.561 62.100 -0.198 0.000 1.144 93 T CB -0.442 68.298 68.868 -0.213 0.000 0.866 93 T HN 0.491 nan 8.240 nan 0.000 0.434 94 Y N 1.775 121.989 120.300 -0.144 0.000 2.128 94 Y HA -0.031 4.519 4.550 -0.000 0.000 0.284 94 Y C 2.804 178.582 175.900 -0.202 0.000 1.154 94 Y CA 0.160 58.178 58.100 -0.136 0.000 1.149 94 Y CB -1.403 37.001 38.460 -0.093 0.000 0.976 94 Y HN 0.213 nan 8.280 nan 0.000 0.505 95 A N -0.143 122.599 122.820 -0.130 0.000 1.877 95 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 95 A C 2.425 179.490 177.584 -0.866 0.000 1.186 95 A CA 1.915 53.643 52.037 -0.514 0.000 0.620 95 A CB -0.784 17.818 19.000 -0.664 0.000 0.822 95 A HN 0.394 nan 8.150 nan 0.000 0.443 96 M N -0.303 118.838 119.600 -0.765 0.000 2.117 96 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 96 M C 2.071 178.286 176.300 -0.141 0.000 1.065 96 M CA 1.675 56.716 55.300 -0.431 0.000 1.114 96 M CB -0.872 31.659 32.600 -0.115 0.000 1.361 96 M HN 0.451 nan 8.290 nan 0.000 0.408 97 L N 0.246 121.419 121.223 -0.083 0.000 2.012 97 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 97 L C 2.509 179.437 176.870 0.097 0.000 1.073 97 L CA 1.533 56.389 54.840 0.026 0.000 0.748 97 L CB -0.661 41.426 42.059 0.046 0.000 0.891 97 L HN 0.400 nan 8.230 nan 0.000 0.431 98 A N -0.859 121.953 122.820 -0.012 0.000 2.066 98 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 98 A C 1.656 179.180 177.584 -0.100 0.000 1.157 98 A CA 0.908 52.917 52.037 -0.046 0.000 0.670 98 A CB -0.602 18.326 19.000 -0.120 0.000 0.804 98 A HN 0.575 nan 8.150 nan 0.000 0.453 99 G N -0.900 107.863 108.800 -0.062 0.000 2.221 99 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 99 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 99 G C -0.257 174.625 174.900 -0.030 0.000 1.041 99 G CA 0.545 45.666 45.100 0.034 0.000 0.807 99 G HN 0.748 nan 8.290 nan 0.000 0.502 100 D N -0.997 119.326 120.400 -0.127 0.000 2.886 100 D HA 0.303 4.943 4.640 -0.000 0.000 0.216 100 D C -2.326 173.889 176.300 -0.141 0.000 1.256 100 D CA -0.982 52.968 54.000 -0.084 0.000 0.844 100 D CB 2.088 42.811 40.800 -0.129 0.000 1.669 100 D HN -0.034 nan 8.370 nan 0.000 0.513 101 P HA 0.001 nan 4.420 nan 0.000 0.249 101 P C 1.168 178.347 177.300 -0.201 0.000 1.229 101 P CA 0.143 63.060 63.100 -0.305 0.000 0.788 101 P CB 0.247 31.404 31.700 -0.904 0.000 1.072 102 S N 0.407 116.048 115.700 -0.098 0.000 2.383 102 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 102 S C 1.979 176.574 174.600 -0.008 0.000 1.030 102 S CA 0.739 58.922 58.200 -0.029 0.000 1.002 102 S CB -1.622 61.560 63.200 -0.030 0.000 0.829 102 S HN 0.145 nan 8.310 nan 0.000 0.467 103 I N 0.905 121.466 120.570 -0.015 0.000 2.567 103 I HA -0.082 4.088 4.170 -0.000 0.000 0.257 103 I C 1.993 178.131 176.117 0.035 0.000 1.184 103 I CA 0.989 62.310 61.300 0.035 0.000 1.451 103 I CB -0.076 37.981 38.000 0.095 0.000 1.089 103 I HN 0.328 nan 8.210 nan 0.000 0.441 104 L N -0.075 121.172 121.223 0.041 0.000 2.109 104 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 104 L C 2.086 179.018 176.870 0.103 0.000 1.086 104 L CA 0.971 55.864 54.840 0.088 0.000 0.760 104 L CB -0.767 41.403 42.059 0.185 0.000 0.910 104 L HN 0.223 nan 8.230 nan 0.000 0.437 105 D N 0.213 120.696 120.400 0.139 0.000 2.103 105 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 105 D C 2.069 178.387 176.300 0.030 0.000 0.978 105 D CA 1.184 55.251 54.000 0.112 0.000 0.829 105 D CB 0.032 40.911 40.800 0.131 0.000 0.981 105 D HN 0.413 nan 8.370 nan 0.000 0.464 106 E N 0.461 120.670 120.200 0.014 0.000 2.047 106 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 106 E C 1.569 178.142 176.600 -0.045 0.000 0.987 106 E CA 0.715 57.109 56.400 -0.009 0.000 0.799 106 E CB 0.087 29.786 29.700 -0.001 0.000 0.752 106 E HN 0.168 nan 8.360 nan 0.000 0.449 107 R N -0.066 120.377 120.500 -0.095 0.000 2.509 107 R HA 0.186 4.526 4.340 -0.000 0.000 0.300 107 R C 0.955 177.018 176.300 -0.395 0.000 0.985 107 R CA -0.104 55.868 56.100 -0.213 0.000 1.092 107 R CB 1.095 31.282 30.300 -0.188 0.000 1.237 107 R HN -0.015 nan 8.270 nan 0.000 0.546 108 V N -0.452 119.315 119.914 -0.244 0.000 3.442 108 V HA 0.018 4.138 4.120 -0.000 0.000 0.205 108 V C 1.432 177.482 176.094 -0.073 0.000 1.320 108 V CA 0.159 62.350 62.300 -0.182 0.000 1.306 108 V CB 0.139 31.918 31.823 -0.072 0.000 1.267 108 V HN 0.092 nan 8.190 nan 0.000 0.538 109 L N 1.175 122.381 121.223 -0.028 0.000 2.551 109 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 109 L C 1.012 177.852 176.870 -0.051 0.000 1.153 109 L CA 0.432 55.253 54.840 -0.031 0.000 0.851 109 L CB -0.437 41.622 42.059 -0.000 0.000 0.959 109 L HN 0.309 nan 8.230 nan 0.000 0.451 110 N N 1.594 120.262 118.700 -0.053 0.000 2.454 110 N HA 0.072 4.812 4.740 -0.000 0.000 0.285 110 N C 1.028 176.502 175.510 -0.061 0.000 1.233 110 N CA 0.949 53.969 53.050 -0.049 0.000 1.036 110 N CB 0.059 38.519 38.487 -0.046 0.000 1.423 110 N HN 0.345 nan 8.380 nan 0.000 0.495 111 G N 2.229 110.994 108.800 -0.058 0.000 2.143 111 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 111 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 111 G C 0.761 175.605 174.900 -0.094 0.000 0.981 111 G CA 0.358 45.421 45.100 -0.060 0.000 0.665 111 G HN 0.520 nan 8.290 nan 0.000 0.528 112 L N 1.404 122.549 121.223 -0.131 0.000 1.993 112 L HA 0.207 4.547 4.340 -0.000 0.000 0.206 112 L C 2.895 179.600 176.870 -0.276 0.000 1.074 112 L CA 3.042 57.733 54.840 -0.248 0.000 0.746 112 L CB -0.539 41.367 42.059 -0.254 0.000 0.896 112 L HN 0.483 nan 8.230 nan 0.000 0.435 113 K N -1.298 119.009 120.400 -0.156 0.000 2.280 113 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 113 K C 1.619 178.227 176.600 0.013 0.000 1.047 113 K CA 1.423 57.682 56.287 -0.047 0.000 0.942 113 K CB -0.241 32.255 32.500 -0.008 0.000 0.739 113 K HN 0.259 nan 8.250 nan 0.000 0.457 114 E N 1.248 121.437 120.200 -0.018 0.000 2.017 114 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 114 E C 2.088 178.706 176.600 0.031 0.000 0.997 114 E CA 2.137 58.540 56.400 0.005 0.000 0.804 114 E CB -0.758 28.935 29.700 -0.012 0.000 0.757 114 E HN 0.319 nan 8.360 nan 0.000 0.448 115 T N 0.554 115.116 114.554 0.013 0.000 2.665 115 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 115 T C 1.536 176.346 174.700 0.183 0.000 1.035 115 T CA 1.464 63.598 62.100 0.057 0.000 1.151 115 T CB -0.501 68.374 68.868 0.011 0.000 0.862 115 T HN 0.122 nan 8.240 nan 0.000 0.438 116 Y N 2.003 122.310 120.300 0.011 0.000 2.165 116 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 116 Y C 2.306 178.212 175.900 0.010 0.000 1.155 116 Y CA 0.385 58.494 58.100 0.016 0.000 1.164 116 Y CB -1.170 37.306 38.460 0.027 0.000 0.978 116 Y HN 0.398 nan 8.280 nan 0.000 0.513 117 N N -0.572 118.230 118.700 0.171 0.000 2.142 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 117 N C 2.002 177.548 175.510 0.060 0.000 1.023 117 N CA 1.447 54.550 53.050 0.089 0.000 0.852 117 N CB -0.249 38.277 38.487 0.064 0.000 0.998 117 N HN 0.268 nan 8.380 nan 0.000 0.424 118 S N 0.711 116.447 115.700 0.060 0.000 2.423 118 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 118 S C 1.737 176.360 174.600 0.039 0.000 1.014 118 S CA 0.651 58.876 58.200 0.041 0.000 0.965 118 S CB -0.300 62.921 63.200 0.035 0.000 0.785 118 S HN 0.244 nan 8.310 nan 0.000 0.495 119 L N 0.496 121.750 121.223 0.052 0.000 2.477 119 L HA 0.315 4.655 4.340 -0.000 0.000 0.220 119 L C 1.886 178.761 176.870 0.010 0.000 1.106 119 L CA 0.479 55.340 54.840 0.034 0.000 0.851 119 L CB -0.484 41.604 42.059 0.049 0.000 0.994 119 L HN 0.606 nan 8.230 nan 0.000 0.462 120 G N 0.430 109.235 108.800 0.009 0.000 2.132 120 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 120 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 120 G C 0.163 175.032 174.900 -0.052 0.000 0.989 120 G CA -0.024 45.069 45.100 -0.011 0.000 0.676 120 G HN 0.076 nan 8.290 nan 0.000 0.522 121 V N 2.864 122.716 119.914 -0.103 0.000 2.479 121 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 121 V C -0.944 175.022 176.094 -0.213 0.000 1.031 121 V CA -0.789 61.360 62.300 -0.251 0.000 1.038 121 V CB 0.991 32.452 31.823 -0.604 0.000 0.981 121 V HN 0.318 nan 8.190 nan 0.000 0.478 122 P HA 0.158 nan 4.420 nan 0.000 0.268 122 P C 1.033 178.281 177.300 -0.086 0.000 1.282 122 P CA 0.163 63.209 63.100 -0.089 0.000 0.880 122 P CB 0.665 32.325 31.700 -0.066 0.000 0.971 123 I N 1.707 122.264 120.570 -0.023 0.000 2.264 123 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 123 I C 2.522 178.652 176.117 0.021 0.000 1.111 123 I CA 1.472 62.803 61.300 0.051 0.000 1.382 123 I CB -0.370 37.695 38.000 0.108 0.000 1.060 123 I HN 0.349 nan 8.210 nan 0.000 0.418 124 S N 0.622 116.322 115.700 0.001 0.000 2.353 124 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 124 S C 2.213 176.804 174.600 -0.015 0.000 1.035 124 S CA 1.651 59.847 58.200 -0.007 0.000 1.025 124 S CB -0.177 63.017 63.200 -0.010 0.000 0.902 124 S HN 0.500 nan 8.310 nan 0.000 0.440 125 A N 0.318 123.124 122.820 -0.025 0.000 1.930 125 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 125 A C 2.331 179.899 177.584 -0.027 0.000 1.175 125 A CA 2.150 54.169 52.037 -0.030 0.000 0.627 125 A CB -1.431 17.544 19.000 -0.040 0.000 0.815 125 A HN 0.604 nan 8.150 nan 0.000 0.443 126 T N -0.255 114.287 114.554 -0.020 0.000 2.708 126 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 126 T C 1.863 176.558 174.700 -0.008 0.000 1.037 126 T CA 1.587 63.697 62.100 0.017 0.000 1.146 126 T CB -0.480 68.442 68.868 0.089 0.000 0.865 126 T HN 0.153 nan 8.240 nan 0.000 0.435 127 V N 1.707 121.611 119.914 -0.017 0.000 2.332 127 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 127 V C 2.649 178.715 176.094 -0.046 0.000 1.055 127 V CA 1.717 63.992 62.300 -0.041 0.000 1.038 127 V CB -0.715 31.092 31.823 -0.027 0.000 0.651 127 V HN 0.544 nan 8.190 nan 0.000 0.450 128 Q N -0.250 119.529 119.800 -0.035 0.000 2.084 128 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 128 Q C 2.450 178.421 176.000 -0.049 0.000 0.978 128 Q CA 1.762 57.542 55.803 -0.038 0.000 0.844 128 Q CB -0.449 28.272 28.738 -0.027 0.000 0.898 128 Q HN 0.677 nan 8.270 nan 0.000 0.426 129 A N 1.144 123.940 122.820 -0.040 0.000 1.908 129 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 129 A C 2.064 179.606 177.584 -0.070 0.000 1.181 129 A CA 1.335 53.350 52.037 -0.038 0.000 0.627 129 A CB -0.705 18.291 19.000 -0.006 0.000 0.818 129 A HN 0.322 nan 8.150 nan 0.000 0.445 130 I N -0.488 120.031 120.570 -0.085 0.000 2.315 130 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 130 I C 2.647 178.609 176.117 -0.258 0.000 1.117 130 I CA 1.145 62.349 61.300 -0.160 0.000 1.404 130 I CB -0.487 37.422 38.000 -0.150 0.000 1.071 130 I HN 0.388 nan 8.210 nan 0.000 0.419 131 Q N 0.889 120.594 119.800 -0.159 0.000 2.124 131 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 131 Q C 2.510 178.410 176.000 -0.167 0.000 0.977 131 Q CA 1.767 57.484 55.803 -0.143 0.000 0.850 131 Q CB -0.364 28.330 28.738 -0.074 0.000 0.901 131 Q HN 0.581 nan 8.270 nan 0.000 0.429 132 A N 1.071 123.808 122.820 -0.137 0.000 1.902 132 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 132 A C 2.185 179.671 177.584 -0.164 0.000 1.181 132 A CA 1.295 53.265 52.037 -0.111 0.000 0.623 132 A CB -0.509 18.450 19.000 -0.069 0.000 0.818 132 A HN 0.259 nan 8.150 nan 0.000 0.443 133 M N -0.879 118.572 119.600 -0.248 0.000 2.149 133 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 133 M C 2.291 178.290 176.300 -0.501 0.000 1.064 133 M CA 2.009 57.110 55.300 -0.331 0.000 1.102 133 M CB -0.361 32.002 32.600 -0.394 0.000 1.369 133 M HN 0.525 nan 8.290 nan 0.000 0.408 134 K N 0.810 120.789 120.400 -0.701 0.000 2.032 134 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 134 K C 1.605 178.137 176.600 -0.114 0.000 1.048 134 K CA 1.799 57.793 56.287 -0.487 0.000 0.927 134 K CB 0.006 32.344 32.500 -0.270 0.000 0.712 134 K HN 0.382 nan 8.250 nan 0.000 0.441 135 E N 0.055 120.193 120.200 -0.103 0.000 2.077 135 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 135 E C 2.039 178.628 176.600 -0.018 0.000 0.989 135 E CA 1.498 57.876 56.400 -0.036 0.000 0.800 135 E CB -0.050 29.627 29.700 -0.037 0.000 0.746 135 E HN 0.094 nan 8.360 nan 0.000 0.452 136 V N 1.359 121.249 119.914 -0.039 0.000 2.295 136 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 136 V C 2.322 178.430 176.094 0.023 0.000 1.049 136 V CA 2.253 64.547 62.300 -0.011 0.000 1.024 136 V CB -0.800 31.011 31.823 -0.020 0.000 0.648 136 V HN 0.347 nan 8.190 nan 0.000 0.447 137 T N 0.402 114.981 114.554 0.042 0.000 2.788 137 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 137 T C 2.060 176.827 174.700 0.111 0.000 1.044 137 T CA 1.486 63.657 62.100 0.119 0.000 1.139 137 T CB -0.427 68.608 68.868 0.278 0.000 0.867 137 T HN 0.565 nan 8.240 nan 0.000 0.454 138 A N 1.553 124.433 122.820 0.099 0.000 1.902 138 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 138 A C 2.608 180.225 177.584 0.055 0.000 1.181 138 A CA 1.902 53.989 52.037 0.083 0.000 0.623 138 A CB -0.870 18.173 19.000 0.072 0.000 0.818 138 A HN 0.448 nan 8.150 nan 0.000 0.443 139 S N -0.608 115.116 115.700 0.041 0.000 2.382 139 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 139 S C 1.843 176.462 174.600 0.032 0.000 1.027 139 S CA 1.464 59.683 58.200 0.031 0.000 0.991 139 S CB -0.377 62.836 63.200 0.022 0.000 0.823 139 S HN 0.485 nan 8.310 nan 0.000 0.469 140 L N 2.216 123.463 121.223 0.039 0.000 2.007 140 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 140 L C 2.213 179.106 176.870 0.038 0.000 1.073 140 L CA 1.545 56.407 54.840 0.037 0.000 0.744 140 L CB -0.618 41.465 42.059 0.041 0.000 0.898 140 L HN 0.289 nan 8.230 nan 0.000 0.435 141 V N -1.859 118.085 119.914 0.050 0.000 3.380 141 V HA 0.451 4.571 4.120 -0.000 0.000 0.268 141 V C 1.039 177.157 176.094 0.040 0.000 1.168 141 V CA 0.227 62.555 62.300 0.046 0.000 1.156 141 V CB -1.684 30.174 31.823 0.057 0.000 0.785 141 V HN 0.710 nan 8.190 nan 0.000 0.487 142 G N -0.266 108.558 108.800 0.040 0.000 2.663 142 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 142 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 142 G C -1.639 173.284 174.900 0.038 0.000 1.288 142 G CA -0.342 44.778 45.100 0.033 0.000 0.836 142 G HN 0.279 nan 8.290 nan 0.000 0.584 143 P HA -0.057 nan 4.420 nan 0.000 0.212 143 P C 1.383 178.705 177.300 0.036 0.000 1.178 143 P CA 1.893 65.013 63.100 0.032 0.000 0.915 143 P CB 0.027 31.742 31.700 0.025 0.000 0.788 144 D N -0.756 119.663 120.400 0.032 0.000 2.097 144 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 144 D C 1.987 178.312 176.300 0.042 0.000 0.989 144 D CA 1.728 55.748 54.000 0.033 0.000 0.827 144 D CB -0.973 39.843 40.800 0.027 0.000 0.966 144 D HN 0.097 nan 8.370 nan 0.000 0.456 145 A N 0.764 123.611 122.820 0.045 0.000 1.968 145 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 145 A C 2.368 179.997 177.584 0.074 0.000 1.169 145 A CA 1.830 53.901 52.037 0.055 0.000 0.638 145 A CB -0.944 18.085 19.000 0.048 0.000 0.812 145 A HN 0.298 nan 8.150 nan 0.000 0.446 146 G N -0.207 108.639 108.800 0.076 0.000 2.422 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 146 G C 1.635 176.597 174.900 0.103 0.000 1.146 146 G CA 1.188 46.349 45.100 0.102 0.000 0.769 146 G HN 0.573 nan 8.290 nan 0.000 0.547 147 K N 0.222 120.664 120.400 0.070 0.000 2.026 147 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 147 K C 2.379 179.003 176.600 0.040 0.000 1.048 147 K CA 1.636 57.954 56.287 0.051 0.000 0.929 147 K CB -0.136 32.383 32.500 0.033 0.000 0.713 147 K HN 0.258 nan 8.250 nan 0.000 0.439 148 E N 0.526 120.756 120.200 0.051 0.000 2.038 148 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 148 E C 1.966 178.614 176.600 0.080 0.000 1.000 148 E CA 1.659 58.094 56.400 0.059 0.000 0.803 148 E CB -0.103 29.662 29.700 0.108 0.000 0.750 148 E HN 0.197 nan 8.360 nan 0.000 0.448 149 M N -0.026 119.637 119.600 0.105 0.000 2.106 149 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 149 M C 2.320 178.643 176.300 0.039 0.000 1.068 149 M CA 1.782 57.106 55.300 0.040 0.000 1.100 149 M CB -1.571 31.065 32.600 0.060 0.000 1.351 149 M HN 0.353 nan 8.290 nan 0.000 0.404 150 G N 0.158 109.064 108.800 0.177 0.000 2.469 150 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 150 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 150 G C 1.572 176.521 174.900 0.081 0.000 1.136 150 G CA 1.493 46.731 45.100 0.229 0.000 0.759 150 G HN 0.481 nan 8.290 nan 0.000 0.562 151 V N -1.934 117.915 119.914 -0.108 0.000 2.626 151 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 151 V C 2.304 178.182 176.094 -0.361 0.000 1.067 151 V CA 1.562 63.699 62.300 -0.272 0.000 1.081 151 V CB -0.783 30.775 31.823 -0.442 0.000 0.686 151 V HN 0.355 nan 8.190 nan 0.000 0.468 152 Y N -0.662 119.630 120.300 -0.013 0.000 2.365 152 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 152 Y C 2.180 178.100 175.900 0.034 0.000 1.119 152 Y CA 1.045 59.111 58.100 -0.057 0.000 1.203 152 Y CB -0.735 37.609 38.460 -0.194 0.000 1.026 152 Y HN 0.239 nan 8.280 nan 0.000 0.549 153 F N 0.665 120.716 119.950 0.169 0.000 2.113 153 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 153 F C 2.043 177.884 175.800 0.069 0.000 1.103 153 F CA 1.310 59.374 58.000 0.108 0.000 1.248 153 F CB -0.805 38.237 39.000 0.069 0.000 0.999 153 F HN 0.011 nan 8.300 nan 0.000 0.475 154 D N -1.253 119.299 120.400 0.253 0.000 2.182 154 D HA -0.240 4.400 4.640 -0.000 0.000 0.201 154 D C 2.073 178.444 176.300 0.119 0.000 0.986 154 D CA 1.146 55.225 54.000 0.133 0.000 0.847 154 D CB -0.644 40.205 40.800 0.081 0.000 0.942 154 D HN 0.304 nan 8.370 nan 0.000 0.467 155 Y N 1.117 121.433 120.300 0.026 0.000 2.145 155 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 155 Y C 2.290 178.209 175.900 0.032 0.000 1.145 155 Y CA 1.271 59.385 58.100 0.023 0.000 1.148 155 Y CB -0.211 38.279 38.460 0.051 0.000 0.981 155 Y HN -0.097 nan 8.280 nan 0.000 0.507 156 I N -1.302 119.414 120.570 0.242 0.000 2.163 156 I HA -0.405 3.765 4.170 -0.000 0.000 0.243 156 I C 2.490 178.592 176.117 -0.024 0.000 1.085 156 I CA 1.308 62.670 61.300 0.104 0.000 1.347 156 I CB -0.775 37.272 38.000 0.078 0.000 1.044 156 I HN 0.313 nan 8.210 nan 0.000 0.408 157 C N 0.290 119.584 119.300 -0.011 0.000 2.413 157 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 157 C C 3.217 178.172 174.990 -0.057 0.000 1.248 157 C CA 1.461 60.453 59.018 -0.043 0.000 1.742 157 C CB -1.004 26.726 27.740 -0.016 0.000 2.017 157 C HN 0.516 nan 8.230 nan 0.000 0.481 158 S N 0.515 116.167 115.700 -0.081 0.000 2.383 158 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 158 S C 2.050 176.567 174.600 -0.139 0.000 1.026 158 S CA 1.398 59.526 58.200 -0.120 0.000 0.981 158 S CB -0.624 62.472 63.200 -0.175 0.000 0.818 158 S HN 0.768 nan 8.310 nan 0.000 0.472 159 G N 0.904 109.602 108.800 -0.169 0.000 2.471 159 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 159 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 159 G C 1.125 175.976 174.900 -0.081 0.000 1.125 159 G CA 0.433 45.450 45.100 -0.139 0.000 0.775 159 G HN 0.349 nan 8.290 nan 0.000 0.548 160 L N 0.124 121.309 121.223 -0.064 0.000 2.477 160 L HA 0.315 4.655 4.340 -0.000 0.000 0.220 160 L C 1.215 178.076 176.870 -0.015 0.000 1.106 160 L CA 0.275 55.099 54.840 -0.027 0.000 0.851 160 L CB -0.470 41.583 42.059 -0.009 0.000 0.994 160 L HN 0.207 nan 8.230 nan 0.000 0.462 161 S N 0.000 115.678 115.700 -0.036 0.000 2.498 161 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 161 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 161 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517