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 3hpw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.686 32.600 0.143 0.000 1.302 2 Q N 2.751 122.505 119.800 -0.077 0.000 2.286 2 Q HA 0.181 4.509 4.340 -0.021 0.000 0.290 2 Q C -0.617 175.233 176.000 -0.249 0.000 1.049 2 Q CA 1.253 56.857 55.803 -0.332 0.000 0.923 2 Q CB 0.217 28.595 28.738 -0.601 0.000 1.183 2 Q HN 0.684 nan 8.270 nan 0.000 0.383 3 F N 0.184 120.168 119.950 0.057 0.000 2.656 3 F HA -0.266 4.248 4.527 -0.022 0.000 0.381 3 F C 0.108 175.903 175.800 -0.007 0.000 0.603 3 F CA 0.681 58.691 58.000 0.017 0.000 1.335 3 F CB -1.198 37.801 39.000 -0.002 0.000 1.836 3 F HN 0.472 nan 8.300 nan 0.000 0.290 4 K N 1.391 121.860 120.400 0.116 0.000 2.185 4 K HA 0.648 4.955 4.320 -0.021 0.000 0.271 4 K C 0.231 176.699 176.600 -0.220 0.000 1.013 4 K CA -0.366 55.860 56.287 -0.102 0.000 0.943 4 K CB 1.599 33.962 32.500 -0.228 0.000 0.998 4 K HN -0.033 nan 8.250 nan 0.000 0.468 5 V N 3.561 123.232 119.914 -0.405 0.000 2.435 5 V HA 0.373 4.481 4.120 -0.021 0.000 0.290 5 V C -0.872 174.844 176.094 -0.631 0.000 1.030 5 V CA -0.775 61.311 62.300 -0.357 0.000 0.881 5 V CB 0.560 32.238 31.823 -0.242 0.000 0.983 5 V HN 0.544 nan 8.190 nan 0.000 0.445 6 Y N 0.670 120.740 120.300 -0.383 0.000 2.545 6 Y HA 0.487 5.024 4.550 -0.022 0.000 0.348 6 Y C 0.750 176.254 175.900 -0.660 0.000 1.002 6 Y CA -0.895 56.916 58.100 -0.482 0.000 1.039 6 Y CB 1.865 40.035 38.460 -0.483 0.000 1.271 6 Y HN 0.524 nan 8.280 nan 0.000 0.467 7 T N 1.988 116.411 114.554 -0.219 0.000 2.930 7 T HA -0.018 4.320 4.350 -0.021 0.000 0.306 7 T C -1.082 173.523 174.700 -0.158 0.000 1.045 7 T CA 0.172 62.169 62.100 -0.172 0.000 1.134 7 T CB -0.039 68.797 68.868 -0.053 0.000 0.961 7 T HN 0.388 nan 8.240 nan 0.000 0.545 8 Y N 2.970 123.150 120.300 -0.200 0.000 2.404 8 Y HA 0.312 4.849 4.550 -0.021 0.000 0.344 8 Y C 0.352 176.295 175.900 0.071 0.000 0.970 8 Y CA -1.590 56.531 58.100 0.036 0.000 1.180 8 Y CB 0.356 38.914 38.460 0.165 0.000 1.138 8 Y HN 0.506 nan 8.280 nan 0.000 0.510 9 K N 7.165 127.591 120.400 0.043 0.000 2.758 9 K HA 0.280 4.588 4.320 -0.021 0.000 0.250 9 K C -0.214 176.241 176.600 -0.243 0.000 1.268 9 K CA -0.158 56.078 56.287 -0.084 0.000 1.228 9 K CB 0.326 32.824 32.500 -0.003 0.000 1.715 9 K HN 0.533 nan 8.250 nan 0.000 0.334 10 R N 0.545 120.727 120.500 -0.530 0.000 2.668 10 R HA 0.198 4.526 4.340 -0.021 0.000 0.272 10 R C -1.138 174.946 176.300 -0.361 0.000 1.019 10 R CA -0.353 55.453 56.100 -0.491 0.000 0.894 10 R CB 1.468 31.339 30.300 -0.715 0.000 1.228 10 R HN 0.360 nan 8.270 nan 0.000 0.460 11 E N 0.993 121.087 120.200 -0.176 0.000 2.351 11 E HA 0.325 4.662 4.350 -0.021 0.000 0.266 11 E C -0.625 175.949 176.600 -0.044 0.000 1.031 11 E CA 0.286 56.635 56.400 -0.084 0.000 0.911 11 E CB 1.192 30.866 29.700 -0.042 0.000 0.986 11 E HN 0.568 nan 8.360 nan 0.000 0.446 12 S N 1.355 117.062 115.700 0.013 0.000 2.597 12 S HA 0.350 4.808 4.470 -0.021 0.000 0.274 12 S C 0.410 175.080 174.600 0.117 0.000 1.132 12 S CA -0.383 57.888 58.200 0.119 0.000 0.835 12 S CB 1.066 64.451 63.200 0.309 0.000 1.092 12 S HN 0.575 nan 8.310 nan 0.000 0.457 13 R N 0.459 121.003 120.500 0.074 0.000 2.189 13 R HA 0.065 4.392 4.340 -0.021 0.000 0.218 13 R C -0.164 176.157 176.300 0.035 0.000 1.074 13 R CA 0.797 56.898 56.100 0.001 0.000 0.991 13 R CB -0.139 30.097 30.300 -0.106 0.000 0.883 13 R HN 0.562 nan 8.270 nan 0.000 0.457 14 Y N 0.336 120.755 120.300 0.198 0.000 2.309 14 Y HA 0.110 4.646 4.550 -0.023 0.000 0.327 14 Y C 1.540 177.611 175.900 0.284 0.000 1.172 14 Y CA -0.188 58.044 58.100 0.219 0.000 1.280 14 Y CB 0.942 39.520 38.460 0.197 0.000 1.234 14 Y HN -0.161 nan 8.280 nan 0.000 0.512 15 R N 1.938 122.640 120.500 0.337 0.000 2.453 15 R HA 0.351 4.679 4.340 -0.021 0.000 0.233 15 R C -0.863 175.468 176.300 0.053 0.000 0.895 15 R CA 0.038 56.263 56.100 0.209 0.000 1.028 15 R CB 0.742 31.131 30.300 0.148 0.000 1.255 15 R HN 0.490 nan 8.270 nan 0.000 0.571 16 L N 0.999 122.161 121.223 -0.102 0.000 2.393 16 L HA 0.588 4.916 4.340 -0.021 0.000 0.260 16 L C -1.092 175.622 176.870 -0.259 0.000 1.002 16 L CA -1.282 53.355 54.840 -0.338 0.000 0.818 16 L CB 2.192 43.887 42.059 -0.607 0.000 1.369 16 L HN -0.079 nan 8.230 nan 0.000 0.412 17 F N 0.008 119.856 119.950 -0.169 0.000 2.643 17 F HA 0.798 5.311 4.527 -0.023 0.000 0.314 17 F C -1.248 174.504 175.800 -0.079 0.000 1.096 17 F CA -1.306 56.584 58.000 -0.183 0.000 0.953 17 F CB 1.742 40.589 39.000 -0.256 0.000 1.345 17 F HN 0.097 nan 8.300 nan 0.000 0.468 18 V N 1.880 121.943 119.914 0.248 0.000 2.384 18 V HA 0.306 4.413 4.120 -0.021 0.000 0.287 18 V C -0.842 175.390 176.094 0.231 0.000 1.020 18 V CA -0.374 62.047 62.300 0.201 0.000 0.850 18 V CB 1.185 33.065 31.823 0.094 0.000 0.987 18 V HN 0.884 nan 8.190 nan 0.000 0.436 19 D N 4.452 125.028 120.400 0.294 0.000 2.417 19 D HA 0.098 4.725 4.640 -0.021 0.000 0.250 19 D C 0.653 176.939 176.300 -0.024 0.000 1.166 19 D CA 0.535 54.620 54.000 0.141 0.000 0.881 19 D CB 1.829 42.773 40.800 0.240 0.000 1.164 19 D HN 0.586 nan 8.370 nan 0.000 0.467 20 V N 1.330 121.189 119.914 -0.091 0.000 3.330 20 V HA 0.247 4.354 4.120 -0.021 0.000 0.309 20 V C 0.553 176.537 176.094 -0.184 0.000 1.481 20 V CA -0.543 61.658 62.300 -0.165 0.000 1.068 20 V CB -0.403 31.391 31.823 -0.048 0.000 0.935 20 V HN 0.511 nan 8.190 nan 0.000 0.453 21 Q N 1.512 121.220 119.800 -0.153 0.000 2.340 21 Q HA 0.397 4.724 4.340 -0.021 0.000 0.249 21 Q C 0.485 176.395 176.000 -0.150 0.000 0.957 21 Q CA 0.162 55.892 55.803 -0.123 0.000 0.882 21 Q CB 1.268 29.947 28.738 -0.099 0.000 1.235 21 Q HN 0.624 nan 8.270 nan 0.000 0.439 22 S N 1.989 117.625 115.700 -0.108 0.000 2.560 22 S HA -0.036 4.422 4.470 -0.021 0.000 0.284 22 S C 0.234 174.787 174.600 -0.079 0.000 1.327 22 S CA -0.353 57.791 58.200 -0.094 0.000 1.055 22 S CB 0.403 63.572 63.200 -0.051 0.000 0.868 22 S HN 0.715 nan 8.310 nan 0.000 0.506 23 D N 3.277 123.636 120.400 -0.068 0.000 2.348 23 D HA 0.003 4.631 4.640 -0.021 0.000 0.216 23 D C 1.336 177.620 176.300 -0.026 0.000 0.970 23 D CA 0.617 54.593 54.000 -0.041 0.000 0.889 23 D CB -0.046 40.740 40.800 -0.024 0.000 0.912 23 D HN 0.609 nan 8.370 nan 0.000 0.524 24 I N 0.445 121.001 120.570 -0.024 0.000 3.793 24 I HA -0.029 4.129 4.170 -0.021 0.000 0.315 24 I C -0.211 175.893 176.117 -0.022 0.000 1.275 24 I CA 0.191 61.481 61.300 -0.017 0.000 1.214 24 I CB 0.506 38.500 38.000 -0.010 0.000 1.018 24 I HN -0.254 nan 8.210 nan 0.000 0.439 25 I N 1.627 122.179 120.570 -0.030 0.000 2.307 25 I HA 0.175 4.332 4.170 -0.021 0.000 0.289 25 I C -0.466 175.630 176.117 -0.034 0.000 1.021 25 I CA -0.247 61.034 61.300 -0.032 0.000 1.224 25 I CB 0.711 38.688 38.000 -0.037 0.000 1.376 25 I HN -0.003 nan 8.210 nan 0.000 0.470 26 D N 5.381 125.764 120.400 -0.029 0.000 2.274 26 D HA 0.347 4.975 4.640 -0.021 0.000 0.239 26 D C -0.218 176.064 176.300 -0.031 0.000 1.104 26 D CA -0.146 53.836 54.000 -0.029 0.000 0.840 26 D CB 1.039 41.826 40.800 -0.023 0.000 1.100 26 D HN 0.550 nan 8.370 nan 0.000 0.477 27 T N 1.927 116.459 114.554 -0.038 0.000 3.060 27 T HA 0.484 4.822 4.350 -0.021 0.000 0.367 27 T C -2.553 172.124 174.700 -0.038 0.000 1.229 27 T CA -2.058 60.019 62.100 -0.038 0.000 1.104 27 T CB 1.037 69.877 68.868 -0.046 0.000 1.083 27 T HN 0.124 nan 8.240 nan 0.000 0.524 28 P HA 0.264 nan 4.420 nan 0.000 0.261 28 P C 1.290 178.571 177.300 -0.032 0.000 1.183 28 P CA 1.191 64.274 63.100 -0.028 0.000 0.761 28 P CB 0.163 31.849 31.700 -0.022 0.000 0.785 29 G N 2.065 110.844 108.800 -0.034 0.000 2.179 29 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.260 29 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.260 29 G C 0.127 174.998 174.900 -0.047 0.000 0.977 29 G CA -0.308 44.770 45.100 -0.035 0.000 0.641 29 G HN 0.595 nan 8.290 nan 0.000 0.533 30 R N -0.778 119.686 120.500 -0.059 0.000 2.774 30 R HA 0.784 5.112 4.340 -0.021 0.000 0.272 30 R C -0.689 175.552 176.300 -0.098 0.000 1.000 30 R CA -0.875 55.177 56.100 -0.079 0.000 0.906 30 R CB 1.604 31.862 30.300 -0.071 0.000 1.227 30 R HN 0.180 nan 8.270 nan 0.000 0.468 31 R N 1.150 121.568 120.500 -0.137 0.000 2.584 31 R HA 0.341 4.669 4.340 -0.021 0.000 0.276 31 R C -0.726 175.459 176.300 -0.192 0.000 1.046 31 R CA -1.200 54.810 56.100 -0.151 0.000 0.906 31 R CB 2.041 32.244 30.300 -0.163 0.000 1.215 31 R HN 0.524 nan 8.270 nan 0.000 0.449 32 M N 3.437 122.944 119.600 -0.155 0.000 2.188 32 M HA 0.304 4.771 4.480 -0.021 0.000 0.354 32 M C -0.623 175.564 176.300 -0.188 0.000 1.342 32 M CA -0.355 54.848 55.300 -0.162 0.000 1.117 32 M CB 0.637 33.177 32.600 -0.100 0.000 1.670 32 M HN 0.418 nan 8.290 nan 0.000 0.466 33 V N 4.021 123.778 119.914 -0.261 0.000 3.049 33 V HA 0.692 4.800 4.120 -0.021 0.000 0.309 33 V C -1.052 174.906 176.094 -0.227 0.000 1.148 33 V CA -0.953 61.189 62.300 -0.264 0.000 0.990 33 V CB 2.105 33.582 31.823 -0.577 0.000 1.039 33 V HN 0.820 nan 8.190 nan 0.000 0.430 34 I N 4.650 125.151 120.570 -0.116 0.000 2.339 34 I HA 0.491 4.649 4.170 -0.021 0.000 0.290 34 I C -2.309 173.744 176.117 -0.107 0.000 0.994 34 I CA -2.087 59.147 61.300 -0.110 0.000 1.191 34 I CB 2.546 40.521 38.000 -0.041 0.000 1.343 34 I HN 0.566 nan 8.210 nan 0.000 0.458 35 P HA 0.234 nan 4.420 nan 0.000 0.277 35 P C -1.040 176.190 177.300 -0.116 0.000 1.240 35 P CA -0.266 62.634 63.100 -0.333 0.000 0.798 35 P CB 1.090 32.166 31.700 -1.040 0.000 0.979 36 L N 1.478 122.684 121.223 -0.028 0.000 2.309 36 L HA 0.683 5.011 4.340 -0.021 0.000 0.282 36 L C 0.548 177.655 176.870 0.395 0.000 1.036 36 L CA -0.840 54.057 54.840 0.095 0.000 0.806 36 L CB 1.512 43.411 42.059 -0.266 0.000 1.220 36 L HN 0.394 nan 8.230 nan 0.000 0.429 37 A N 1.893 125.006 122.820 0.488 0.000 2.350 37 A HA 0.632 4.940 4.320 -0.021 0.000 0.324 37 A C -0.161 177.702 177.584 0.465 0.000 1.118 37 A CA -0.500 51.810 52.037 0.455 0.000 0.783 37 A CB 1.340 20.492 19.000 0.253 0.000 1.236 37 A HN 0.629 nan 8.150 nan 0.000 0.457 38 S N 1.180 117.046 115.700 0.277 0.000 2.575 38 S HA 0.225 4.683 4.470 -0.021 0.000 0.295 38 S C 1.623 176.180 174.600 -0.072 0.000 1.267 38 S CA 0.213 58.340 58.200 -0.122 0.000 1.074 38 S CB 0.890 63.966 63.200 -0.207 0.000 0.829 38 S HN 1.230 nan 8.310 nan 0.000 0.497 39 A N 4.471 127.212 122.820 -0.131 0.000 1.978 39 A HA -0.182 4.126 4.320 -0.021 0.000 0.220 39 A C 2.112 179.658 177.584 -0.063 0.000 1.170 39 A CA 1.590 53.589 52.037 -0.063 0.000 0.636 39 A CB -0.503 18.453 19.000 -0.073 0.000 0.810 39 A HN 0.925 nan 8.150 nan 0.000 0.448 40 R N -0.066 120.378 120.500 -0.094 0.000 2.293 40 R HA 0.008 4.336 4.340 -0.021 0.000 0.219 40 R C 1.109 177.377 176.300 -0.054 0.000 1.091 40 R CA 1.527 57.585 56.100 -0.070 0.000 1.004 40 R CB -0.607 29.643 30.300 -0.084 0.000 0.865 40 R HN 0.469 nan 8.270 nan 0.000 0.469 41 L N 0.574 121.766 121.223 -0.051 0.000 2.558 41 L HA 0.204 4.531 4.340 -0.021 0.000 0.225 41 L C 0.080 176.924 176.870 -0.044 0.000 1.128 41 L CA -0.064 54.749 54.840 -0.044 0.000 0.868 41 L CB 0.081 42.117 42.059 -0.038 0.000 1.006 41 L HN 0.114 nan 8.230 nan 0.000 0.454 42 L N -0.713 120.484 121.223 -0.043 0.000 2.381 42 L HA 0.372 4.699 4.340 -0.021 0.000 0.268 42 L C 0.355 177.204 176.870 -0.036 0.000 0.997 42 L CA -0.078 54.732 54.840 -0.051 0.000 0.818 42 L CB 1.771 43.788 42.059 -0.070 0.000 1.310 42 L HN 0.004 nan 8.230 nan 0.000 0.416 43 S N 0.531 116.210 115.700 -0.034 0.000 2.655 43 S HA 0.111 4.569 4.470 -0.021 0.000 0.265 43 S C 0.633 175.228 174.600 -0.009 0.000 1.240 43 S CA -0.080 58.108 58.200 -0.019 0.000 0.986 43 S CB 0.996 64.186 63.200 -0.018 0.000 0.985 43 S HN 0.502 nan 8.310 nan 0.000 0.562 44 D N -0.459 119.942 120.400 0.000 0.000 2.371 44 D HA 0.028 4.656 4.640 -0.021 0.000 0.221 44 D C 1.689 177.998 176.300 0.016 0.000 0.986 44 D CA 0.629 54.636 54.000 0.012 0.000 0.899 44 D CB -0.221 40.587 40.800 0.013 0.000 0.902 44 D HN 0.527 nan 8.370 nan 0.000 0.530 45 K N -0.113 120.293 120.400 0.009 0.000 2.365 45 K HA 0.051 4.359 4.320 -0.021 0.000 0.199 45 K C 1.008 177.623 176.600 0.024 0.000 1.045 45 K CA 0.036 56.331 56.287 0.013 0.000 0.962 45 K CB -0.208 32.295 32.500 0.005 0.000 0.759 45 K HN 0.344 nan 8.250 nan 0.000 0.469 46 V N 2.375 122.301 119.914 0.019 0.000 2.427 46 V HA 0.153 4.261 4.120 -0.021 0.000 0.268 46 V C 0.564 176.725 176.094 0.111 0.000 1.046 46 V CA -0.577 61.748 62.300 0.041 0.000 0.970 46 V CB 1.004 32.799 31.823 -0.048 0.000 1.001 46 V HN 0.340 nan 8.190 nan 0.000 0.476 47 S N 5.020 120.823 115.700 0.171 0.000 2.575 47 S HA 0.027 4.484 4.470 -0.021 0.000 0.295 47 S C 1.349 176.043 174.600 0.156 0.000 1.267 47 S CA 0.019 58.303 58.200 0.140 0.000 1.074 47 S CB 0.060 63.324 63.200 0.107 0.000 0.829 47 S HN 0.711 nan 8.310 nan 0.000 0.497 48 R N 2.521 123.077 120.500 0.093 0.000 2.236 48 R HA -0.006 4.322 4.340 -0.021 0.000 0.208 48 R C 2.286 178.612 176.300 0.043 0.000 1.036 48 R CA 0.976 57.123 56.100 0.079 0.000 1.001 48 R CB -0.047 30.288 30.300 0.059 0.000 0.896 48 R HN 0.635 nan 8.270 nan 0.000 0.464 49 E N 0.639 120.852 120.200 0.021 0.000 2.072 49 E HA -0.118 4.220 4.350 -0.021 0.000 0.190 49 E C 1.752 178.311 176.600 -0.068 0.000 0.982 49 E CA 0.963 57.355 56.400 -0.013 0.000 0.803 49 E CB -0.250 29.443 29.700 -0.011 0.000 0.755 49 E HN 0.219 nan 8.360 nan 0.000 0.453 50 L N -0.996 120.153 121.223 -0.122 0.000 2.209 50 L HA 0.148 4.476 4.340 -0.021 0.000 0.207 50 L C 0.115 176.690 176.870 -0.492 0.000 1.094 50 L CA 1.449 56.078 54.840 -0.352 0.000 0.790 50 L CB 0.109 41.871 42.059 -0.496 0.000 0.932 50 L HN 0.224 nan 8.230 nan 0.000 0.447 51 Y N 0.293 120.586 120.300 -0.011 0.000 2.748 51 Y HA 0.461 5.010 4.550 -0.001 0.000 0.359 51 Y C -2.258 173.646 175.900 0.006 0.000 1.030 51 Y CA -3.300 54.799 58.100 -0.002 0.000 1.169 51 Y CB -0.040 38.423 38.460 0.006 0.000 1.127 51 Y HN 0.046 nan 8.280 nan 0.000 0.644 52 P HA 0.003 nan 4.420 nan 0.000 0.268 52 P C -0.329 177.008 177.300 0.061 0.000 1.208 52 P CA 0.066 63.201 63.100 0.058 0.000 0.777 52 P CB 1.052 32.765 31.700 0.022 0.000 0.875 53 V N 3.690 123.616 119.914 0.021 0.000 2.394 53 V HA 0.363 4.471 4.120 -0.021 0.000 0.282 53 V C 0.366 176.376 176.094 -0.139 0.000 1.031 53 V CA -0.353 61.918 62.300 -0.048 0.000 0.881 53 V CB 1.388 33.170 31.823 -0.069 0.000 0.982 53 V HN 0.380 nan 8.190 nan 0.000 0.451 54 V N 2.165 121.989 119.914 -0.150 0.000 2.823 54 V HA 0.687 4.795 4.120 -0.021 0.000 0.312 54 V C -0.932 175.041 176.094 -0.200 0.000 1.072 54 V CA -0.816 61.413 62.300 -0.119 0.000 0.937 54 V CB 1.878 33.721 31.823 0.033 0.000 1.013 54 V HN 0.891 nan 8.190 nan 0.000 0.430 55 H N 3.983 123.159 119.070 0.176 0.000 2.551 55 H HA 0.736 5.280 4.556 -0.020 0.000 0.321 55 H C -0.653 174.789 175.328 0.191 0.000 1.028 55 H CA -0.436 55.707 56.048 0.158 0.000 1.215 55 H CB 1.551 31.367 29.762 0.090 0.000 1.414 55 H HN 0.705 nan 8.280 nan 0.000 0.480 56 I N 3.428 124.201 120.570 0.339 0.000 2.420 56 I HA 0.359 4.516 4.170 -0.021 0.000 0.282 56 I C 1.085 177.335 176.117 0.223 0.000 1.019 56 I CA -0.259 61.208 61.300 0.279 0.000 1.130 56 I CB 1.188 39.373 38.000 0.310 0.000 1.262 56 I HN 0.955 nan 8.210 nan 0.000 0.454 57 G N 5.688 114.576 108.800 0.146 0.000 2.629 57 G HA2 -0.304 3.644 3.960 -0.021 0.000 0.313 57 G HA3 -0.304 3.644 3.960 -0.021 0.000 0.313 57 G C 0.496 175.446 174.900 0.084 0.000 1.217 57 G CA 0.529 45.688 45.100 0.099 0.000 0.994 57 G HN 0.614 nan 8.290 nan 0.000 0.549 58 D N 2.322 122.760 120.400 0.064 0.000 2.328 58 D HA 0.266 4.894 4.640 -0.021 0.000 0.226 58 D C 0.572 176.869 176.300 -0.005 0.000 1.066 58 D CA 0.757 54.774 54.000 0.027 0.000 0.861 58 D CB 0.393 41.200 40.800 0.013 0.000 0.912 58 D HN 0.439 nan 8.370 nan 0.000 0.521 59 E N -0.208 119.994 120.200 0.003 0.000 2.195 59 E HA 0.393 4.730 4.350 -0.021 0.000 0.271 59 E C -0.722 175.741 176.600 -0.229 0.000 0.923 59 E CA -0.526 55.757 56.400 -0.196 0.000 0.790 59 E CB 1.858 31.380 29.700 -0.297 0.000 1.155 59 E HN -0.272 nan 8.360 nan 0.000 0.402 60 S N 1.632 117.104 115.700 -0.380 0.000 2.475 60 S HA 0.619 5.077 4.470 -0.021 0.000 0.298 60 S C -1.165 173.134 174.600 -0.501 0.000 1.119 60 S CA -0.842 57.193 58.200 -0.275 0.000 1.085 60 S CB 0.466 63.623 63.200 -0.071 0.000 1.028 60 S HN 0.356 nan 8.310 nan 0.000 0.489 61 W N 1.398 122.652 121.300 -0.077 0.000 2.915 61 W HA 0.524 5.169 4.660 -0.025 0.000 0.337 61 W C 0.011 176.506 176.519 -0.041 0.000 1.102 61 W CA -0.942 56.384 57.345 -0.031 0.000 1.224 61 W CB 1.011 30.468 29.460 -0.005 0.000 1.416 61 W HN 0.211 nan 8.180 nan 0.000 0.503 62 R N 2.663 123.318 120.500 0.259 0.000 2.312 62 R HA 0.447 4.775 4.340 -0.021 0.000 0.311 62 R C -0.323 176.102 176.300 0.209 0.000 1.004 62 R CA -0.760 55.448 56.100 0.179 0.000 0.902 62 R CB 1.298 31.671 30.300 0.121 0.000 1.073 62 R HN 0.546 nan 8.270 nan 0.000 0.457 63 M N 4.034 123.736 119.600 0.171 0.000 2.156 63 M HA 0.200 4.667 4.480 -0.021 0.000 0.345 63 M C 0.208 176.642 176.300 0.223 0.000 1.398 63 M CA -0.006 55.382 55.300 0.146 0.000 1.148 63 M CB 0.730 33.385 32.600 0.091 0.000 1.663 63 M HN 0.098 nan 8.290 nan 0.000 0.464 64 M N 3.144 122.861 119.600 0.194 0.000 3.586 64 M HA 0.111 4.579 4.480 -0.021 0.000 0.225 64 M C 1.143 177.556 176.300 0.188 0.000 1.428 64 M CA 0.216 55.674 55.300 0.263 0.000 1.613 64 M CB -1.284 31.435 32.600 0.198 0.000 1.063 64 M HN 0.632 nan 8.290 nan 0.000 0.593 65 T N 0.657 115.309 114.554 0.163 0.000 2.653 65 T HA -0.161 4.176 4.350 -0.021 0.000 0.268 65 T C 1.810 176.456 174.700 -0.089 0.000 1.035 65 T CA 2.530 64.594 62.100 -0.059 0.000 1.154 65 T CB -0.196 68.527 68.868 -0.242 0.000 0.862 65 T HN 0.706 nan 8.240 nan 0.000 0.441 66 T N -0.505 114.041 114.554 -0.013 0.000 3.072 66 T HA -0.026 4.312 4.350 -0.021 0.000 0.266 66 T C 1.251 175.939 174.700 -0.020 0.000 1.127 66 T CA 0.996 63.067 62.100 -0.049 0.000 1.107 66 T CB -0.163 68.719 68.868 0.023 0.000 0.910 66 T HN 0.156 nan 8.240 nan 0.000 0.513 67 D N 1.426 121.835 120.400 0.015 0.000 2.427 67 D HA 0.216 4.844 4.640 -0.021 0.000 0.224 67 D C 0.745 176.977 176.300 -0.113 0.000 1.157 67 D CA -0.524 53.462 54.000 -0.024 0.000 0.828 67 D CB -0.437 40.383 40.800 0.034 0.000 0.974 67 D HN 0.666 nan 8.370 nan 0.000 0.498 68 M N -0.380 119.149 119.600 -0.118 0.000 2.252 68 M HA 0.424 4.892 4.480 -0.021 0.000 0.321 68 M C -0.368 175.837 176.300 -0.158 0.000 1.070 68 M CA 0.072 55.280 55.300 -0.154 0.000 1.143 68 M CB 0.941 33.465 32.600 -0.125 0.000 1.498 68 M HN -0.061 nan 8.290 nan 0.000 0.445 69 A N 1.851 124.548 122.820 -0.204 0.000 2.594 69 A HA 0.615 4.923 4.320 -0.021 0.000 0.296 69 A C -0.867 176.586 177.584 -0.219 0.000 1.061 69 A CA -0.837 51.091 52.037 -0.181 0.000 0.689 69 A CB 1.440 20.334 19.000 -0.177 0.000 1.280 69 A HN 0.824 nan 8.150 nan 0.000 0.406 70 S N 0.347 115.951 115.700 -0.161 0.000 2.528 70 S HA 0.503 4.960 4.470 -0.021 0.000 0.277 70 S C 0.331 174.824 174.600 -0.178 0.000 1.297 70 S CA 0.044 58.142 58.200 -0.170 0.000 1.052 70 S CB 0.651 63.783 63.200 -0.112 0.000 0.917 70 S HN 1.709 nan 8.310 nan 0.000 0.492 71 V N 1.289 121.069 119.914 -0.223 0.000 2.960 71 V HA 0.757 4.864 4.120 -0.021 0.000 0.315 71 V C -2.901 173.124 176.094 -0.114 0.000 1.087 71 V CA -3.128 59.065 62.300 -0.180 0.000 0.982 71 V CB 1.359 33.007 31.823 -0.293 0.000 1.039 71 V HN 0.522 nan 8.190 nan 0.000 0.437 72 P HA 0.232 nan 4.420 nan 0.000 0.271 72 P C 1.006 178.291 177.300 -0.025 0.000 1.216 72 P CA -0.012 63.069 63.100 -0.031 0.000 0.776 72 P CB 1.218 32.915 31.700 -0.006 0.000 0.881 73 V N 2.250 122.144 119.914 -0.034 0.000 2.568 73 V HA -0.258 3.850 4.120 -0.021 0.000 0.253 73 V C 2.396 178.489 176.094 -0.001 0.000 1.072 73 V CA 2.714 64.996 62.300 -0.031 0.000 1.084 73 V CB -1.476 30.324 31.823 -0.038 0.000 0.676 73 V HN 0.727 nan 8.190 nan 0.000 0.469 74 S N 0.727 116.431 115.700 0.007 0.000 2.442 74 S HA -0.127 4.331 4.470 -0.021 0.000 0.236 74 S C 1.684 176.308 174.600 0.039 0.000 1.007 74 S CA 1.479 59.689 58.200 0.016 0.000 0.965 74 S CB -0.466 62.739 63.200 0.008 0.000 0.773 74 S HN 0.746 nan 8.310 nan 0.000 0.504 75 V N -1.577 118.383 119.914 0.077 0.000 3.542 75 V HA 0.501 4.608 4.120 -0.021 0.000 0.296 75 V C 0.331 176.587 176.094 0.270 0.000 1.364 75 V CA -0.561 61.828 62.300 0.147 0.000 1.118 75 V CB -0.877 31.068 31.823 0.203 0.000 0.972 75 V HN 0.454 nan 8.190 nan 0.000 0.430 76 I N 2.700 123.383 120.570 0.189 0.000 2.322 76 I HA 0.567 4.724 4.170 -0.021 0.000 0.292 76 I C 1.291 177.457 176.117 0.082 0.000 1.060 76 I CA 0.176 61.595 61.300 0.199 0.000 1.309 76 I CB 0.555 38.564 38.000 0.015 0.000 1.415 76 I HN 0.287 nan 8.210 nan 0.000 0.492 77 G N 4.296 113.147 108.800 0.085 0.000 2.531 77 G HA2 0.248 4.196 3.960 -0.021 0.000 0.253 77 G HA3 0.248 4.196 3.960 -0.021 0.000 0.253 77 G C -0.117 174.859 174.900 0.127 0.000 1.439 77 G CA -0.331 44.809 45.100 0.068 0.000 1.056 77 G HN 0.591 nan 8.290 nan 0.000 0.555 78 E N -0.864 119.392 120.200 0.093 0.000 2.390 78 E HA 0.208 4.546 4.350 -0.021 0.000 0.261 78 E C 0.185 176.851 176.600 0.109 0.000 1.076 78 E CA -0.436 56.029 56.400 0.109 0.000 0.905 78 E CB 1.164 30.891 29.700 0.045 0.000 0.984 78 E HN 0.650 nan 8.360 nan 0.000 0.427 79 E N 0.001 120.236 120.200 0.058 0.000 2.384 79 E HA 0.139 4.477 4.350 -0.021 0.000 0.266 79 E C 0.617 177.116 176.600 -0.170 0.000 1.012 79 E CA 0.200 56.456 56.400 -0.240 0.000 0.901 79 E CB 1.082 30.630 29.700 -0.253 0.000 0.967 79 E HN 0.608 nan 8.360 nan 0.000 0.435 80 V N 0.814 120.593 119.914 -0.225 0.000 3.562 80 V HA 0.636 4.744 4.120 -0.021 0.000 0.270 80 V C 0.249 176.278 176.094 -0.108 0.000 1.418 80 V CA 0.453 62.675 62.300 -0.129 0.000 1.033 80 V CB 0.047 31.802 31.823 -0.113 0.000 0.820 80 V HN 0.639 nan 8.190 nan 0.000 0.441 81 A N -0.197 122.531 122.820 -0.154 0.000 2.564 81 A HA 0.730 5.038 4.320 -0.021 0.000 0.291 81 A C -2.276 175.254 177.584 -0.090 0.000 1.102 81 A CA -0.090 51.898 52.037 -0.081 0.000 0.660 81 A CB 1.542 20.521 19.000 -0.036 0.000 1.283 81 A HN 0.182 nan 8.150 nan 0.000 0.430 82 D N 0.149 120.548 120.400 -0.002 0.000 2.629 82 D HA 0.586 5.214 4.640 -0.021 0.000 0.250 82 D C -0.565 175.798 176.300 0.105 0.000 1.126 82 D CA -0.208 53.815 54.000 0.039 0.000 0.852 82 D CB 1.567 42.401 40.800 0.058 0.000 1.335 82 D HN 0.339 nan 8.370 nan 0.000 0.518 83 L N 2.742 123.997 121.223 0.054 0.000 3.066 83 L HA 0.081 4.408 4.340 -0.021 0.000 0.265 83 L C 1.917 178.638 176.870 -0.248 0.000 1.232 83 L CA -0.076 54.696 54.840 -0.114 0.000 1.031 83 L CB 0.257 42.264 42.059 -0.087 0.000 1.379 83 L HN 0.348 nan 8.230 nan 0.000 0.563 84 S N -0.835 114.824 115.700 -0.069 0.000 2.419 84 S HA -0.240 4.218 4.470 -0.021 0.000 0.235 84 S C 1.933 176.368 174.600 -0.275 0.000 1.019 84 S CA 1.319 59.391 58.200 -0.215 0.000 0.982 84 S CB -0.550 62.668 63.200 0.031 0.000 0.789 84 S HN 0.665 nan 8.310 nan 0.000 0.490 85 H N 0.819 119.808 119.070 -0.136 0.000 2.545 85 H HA 0.191 4.735 4.556 -0.020 0.000 0.282 85 H C 0.938 176.190 175.328 -0.128 0.000 1.020 85 H CA 0.616 56.599 56.048 -0.107 0.000 1.243 85 H CB -0.324 29.409 29.762 -0.049 0.000 1.377 85 H HN 0.287 nan 8.280 nan 0.000 0.581 86 R N 1.272 121.416 120.500 -0.595 0.000 2.552 86 R HA 0.074 4.402 4.340 -0.021 0.000 0.314 86 R C 1.567 177.637 176.300 -0.385 0.000 1.041 86 R CA 0.093 55.949 56.100 -0.407 0.000 1.076 86 R CB 0.118 30.183 30.300 -0.391 0.000 1.290 86 R HN 0.584 nan 8.270 nan 0.000 0.563 87 E N 1.098 120.974 120.200 -0.539 0.000 2.097 87 E HA -0.233 4.105 4.350 -0.021 0.000 0.196 87 E C 1.149 177.597 176.600 -0.253 0.000 1.000 87 E CA 1.823 57.816 56.400 -0.679 0.000 0.804 87 E CB 0.181 29.450 29.700 -0.718 0.000 0.740 87 E HN 0.201 nan 8.360 nan 0.000 0.454 88 N N 0.652 119.256 118.700 -0.159 0.000 2.084 88 N HA -0.138 4.590 4.740 -0.021 0.000 0.190 88 N C 1.449 176.935 175.510 -0.040 0.000 1.030 88 N CA 1.304 54.316 53.050 -0.063 0.000 0.849 88 N CB -0.600 37.862 38.487 -0.042 0.000 1.012 88 N HN 0.353 nan 8.380 nan 0.000 0.423 89 D N 0.347 120.712 120.400 -0.058 0.000 2.144 89 D HA 0.020 4.647 4.640 -0.021 0.000 0.199 89 D C 1.935 178.222 176.300 -0.021 0.000 0.984 89 D CA 0.683 54.662 54.000 -0.034 0.000 0.834 89 D CB -0.298 40.479 40.800 -0.037 0.000 0.955 89 D HN 0.420 nan 8.370 nan 0.000 0.465 90 I N 0.453 121.008 120.570 -0.025 0.000 2.286 90 I HA -0.234 3.923 4.170 -0.021 0.000 0.245 90 I C 2.510 178.674 176.117 0.079 0.000 1.104 90 I CA 0.719 62.044 61.300 0.042 0.000 1.397 90 I CB -0.118 37.951 38.000 0.115 0.000 1.072 90 I HN -0.092 nan 8.210 nan 0.000 0.417 91 K N 0.945 121.402 120.400 0.094 0.000 2.057 91 K HA -0.172 4.136 4.320 -0.021 0.000 0.207 91 K C 1.807 178.455 176.600 0.079 0.000 1.049 91 K CA 1.818 58.173 56.287 0.114 0.000 0.931 91 K CB -0.627 31.942 32.500 0.115 0.000 0.714 91 K HN 0.389 nan 8.250 nan 0.000 0.440 92 N N 0.529 119.256 118.700 0.045 0.000 2.166 92 N HA -0.019 4.709 4.740 -0.021 0.000 0.186 92 N C 1.798 177.310 175.510 0.003 0.000 1.019 92 N CA 1.638 54.708 53.050 0.032 0.000 0.856 92 N CB -0.751 37.746 38.487 0.016 0.000 0.993 92 N HN 0.480 nan 8.380 nan 0.000 0.426 93 A N 0.963 123.769 122.820 -0.023 0.000 1.877 93 A HA -0.042 4.266 4.320 -0.021 0.000 0.216 93 A C 2.333 179.846 177.584 -0.119 0.000 1.186 93 A CA 0.935 52.919 52.037 -0.088 0.000 0.620 93 A CB -0.623 18.321 19.000 -0.094 0.000 0.822 93 A HN 0.212 nan 8.150 nan 0.000 0.443 94 I N -0.082 120.456 120.570 -0.053 0.000 2.252 94 I HA -0.214 3.944 4.170 -0.021 0.000 0.245 94 I C 1.982 178.091 176.117 -0.014 0.000 1.102 94 I CA 1.013 62.279 61.300 -0.057 0.000 1.385 94 I CB -0.402 37.640 38.000 0.070 0.000 1.064 94 I HN 0.275 nan 8.210 nan 0.000 0.414 95 N N 0.759 119.510 118.700 0.085 0.000 2.223 95 N HA -0.157 4.571 4.740 -0.021 0.000 0.185 95 N C 1.778 177.319 175.510 0.051 0.000 1.016 95 N CA 1.025 54.176 53.050 0.168 0.000 0.863 95 N CB -0.342 38.302 38.487 0.261 0.000 0.983 95 N HN 0.214 nan 8.380 nan 0.000 0.429 96 L N 0.983 122.192 121.223 -0.024 0.000 2.046 96 L HA 0.001 4.328 4.340 -0.021 0.000 0.208 96 L C 2.233 178.998 176.870 -0.175 0.000 1.077 96 L CA 1.400 56.201 54.840 -0.063 0.000 0.747 96 L CB -0.679 41.330 42.059 -0.083 0.000 0.896 96 L HN 0.133 nan 8.230 nan 0.000 0.432 97 M N -1.795 117.617 119.600 -0.313 0.000 2.108 97 M HA -0.269 4.199 4.480 -0.021 0.000 0.261 97 M C 1.961 177.911 176.300 -0.584 0.000 1.066 97 M CA 2.100 57.111 55.300 -0.481 0.000 1.107 97 M CB -0.163 32.035 32.600 -0.669 0.000 1.356 97 M HN 0.263 nan 8.290 nan 0.000 0.406 98 F N -1.608 117.990 119.950 -0.587 0.000 2.179 98 F HA -0.031 4.487 4.527 -0.014 0.000 0.292 98 F C 1.313 176.560 175.800 -0.922 0.000 1.089 98 F CA 1.316 58.664 58.000 -1.087 0.000 1.295 98 F CB -0.543 37.276 39.000 -1.968 0.000 1.041 98 F HN 0.246 nan 8.300 nan 0.000 0.487 99 W N -1.008 120.392 121.300 0.166 0.000 3.008 99 W HA 0.451 5.101 4.660 -0.016 0.000 0.355 99 W C 1.384 177.931 176.519 0.046 0.000 1.095 99 W CA 0.120 57.521 57.345 0.094 0.000 1.738 99 W CB 0.072 29.581 29.460 0.081 0.000 1.091 99 W HN 0.056 nan 8.180 nan 0.000 0.574 100 G N 1.899 110.781 108.800 0.135 0.000 2.221 100 G HA2 -0.038 3.910 3.960 -0.021 0.000 0.265 100 G HA3 -0.038 3.910 3.960 -0.021 0.000 0.265 100 G C -0.338 174.617 174.900 0.091 0.000 1.041 100 G CA 0.499 45.647 45.100 0.081 0.000 0.807 100 G HN 0.945 nan 8.290 nan 0.000 0.502 101 I N 0.000 120.637 120.570 0.111 0.000 2.984 101 I HA 0.000 4.158 4.170 -0.021 0.000 0.288 101 I CA 0.000 61.357 61.300 0.095 0.000 1.566 101 I CB 0.000 nan 38.000 nan 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494