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 2pn0_1_C DATA FIRST_RESID 6 DATA SEQUENCE KIXISSLDAE RLEILLETLS QNAFPGRDDL EAELARAEVV DPEEIPPTVV DATA SEQUENCE TXNSTVRFRV ESSAEEFXLT LVYPKDVDTS GEKISILAPV GSALLGLAQG DATA SEQUENCE DEIEWPKPGG GVLRVRIVEV TY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.610 176.600 0.017 0.000 0.988 6 K CA 0.000 56.296 56.287 0.015 0.000 0.838 6 K CB 0.000 32.508 32.500 0.014 0.000 1.064 10 S N 3.580 119.311 115.700 0.052 0.000 2.593 10 S HA 0.189 4.626 4.470 -0.055 0.000 0.269 10 S C 1.250 175.877 174.600 0.045 0.000 1.334 10 S CA 0.229 58.456 58.200 0.044 0.000 1.015 10 S CB 1.538 64.765 63.200 0.046 0.000 0.912 10 S HN 0.913 nan 8.310 nan 0.000 0.541 11 S N 2.300 118.020 115.700 0.033 0.000 2.382 11 S HA -0.147 4.289 4.470 -0.055 0.000 0.228 11 S C 1.719 176.341 174.600 0.037 0.000 1.027 11 S CA 0.954 59.172 58.200 0.031 0.000 0.991 11 S CB -0.843 62.369 63.200 0.020 0.000 0.823 11 S HN 0.601 nan 8.310 nan 0.000 0.469 12 L N 2.583 123.829 121.223 0.038 0.000 2.017 12 L HA -0.059 4.248 4.340 -0.055 0.000 0.208 12 L C 1.965 178.881 176.870 0.076 0.000 1.073 12 L CA 1.949 56.813 54.840 0.041 0.000 0.745 12 L CB -1.095 40.986 42.059 0.036 0.000 0.894 12 L HN 0.245 nan 8.230 nan 0.000 0.432 13 D N -0.876 119.590 120.400 0.109 0.000 2.149 13 D HA -0.072 4.535 4.640 -0.055 0.000 0.201 13 D C 2.162 178.549 176.300 0.144 0.000 0.972 13 D CA 1.263 55.369 54.000 0.178 0.000 0.835 13 D CB 0.009 40.909 40.800 0.167 0.000 0.966 13 D HN 0.390 nan 8.370 nan 0.000 0.476 14 A N 1.713 124.588 122.820 0.092 0.000 1.883 14 A HA -0.245 4.042 4.320 -0.055 0.000 0.217 14 A C 2.138 179.763 177.584 0.070 0.000 1.186 14 A CA 2.089 54.171 52.037 0.074 0.000 0.624 14 A CB -0.681 18.350 19.000 0.052 0.000 0.822 14 A HN 0.424 nan 8.150 nan 0.000 0.444 15 E N -0.254 119.979 120.200 0.055 0.000 2.072 15 E HA -0.215 4.102 4.350 -0.055 0.000 0.191 15 E C 2.107 178.729 176.600 0.038 0.000 0.985 15 E CA 1.028 57.451 56.400 0.038 0.000 0.801 15 E CB -0.335 29.377 29.700 0.021 0.000 0.750 15 E HN 0.610 nan 8.360 nan 0.000 0.452 16 R N 0.445 120.972 120.500 0.046 0.000 2.081 16 R HA -0.030 4.277 4.340 -0.055 0.000 0.235 16 R C 2.657 179.012 176.300 0.091 0.000 1.131 16 R CA 1.507 57.612 56.100 0.009 0.000 0.960 16 R CB -0.345 29.912 30.300 -0.073 0.000 0.856 16 R HN 0.260 nan 8.270 nan 0.000 0.436 17 L N 0.625 121.956 121.223 0.181 0.000 2.093 17 L HA -0.139 4.168 4.340 -0.055 0.000 0.208 17 L C 2.408 179.351 176.870 0.122 0.000 1.085 17 L CA 0.952 55.907 54.840 0.191 0.000 0.755 17 L CB -0.324 41.835 42.059 0.168 0.000 0.904 17 L HN 0.148 nan 8.230 nan 0.000 0.435 18 E N 0.425 120.678 120.200 0.088 0.000 2.077 18 E HA -0.203 4.114 4.350 -0.055 0.000 0.193 18 E C 2.243 178.877 176.600 0.058 0.000 0.989 18 E CA 1.340 57.780 56.400 0.067 0.000 0.800 18 E CB -0.222 29.507 29.700 0.049 0.000 0.746 18 E HN 0.505 nan 8.360 nan 0.000 0.452 19 I N 0.634 121.230 120.570 0.044 0.000 2.226 19 I HA -0.272 3.864 4.170 -0.055 0.000 0.245 19 I C 2.487 178.628 176.117 0.039 0.000 1.100 19 I CA 0.561 61.877 61.300 0.028 0.000 1.374 19 I CB -0.262 37.740 38.000 0.002 0.000 1.057 19 I HN 0.088 nan 8.210 nan 0.000 0.413 20 L N 0.406 121.663 121.223 0.056 0.000 2.012 20 L HA -0.219 4.088 4.340 -0.055 0.000 0.210 20 L C 2.186 179.114 176.870 0.096 0.000 1.073 20 L CA 2.000 56.883 54.840 0.072 0.000 0.748 20 L CB -0.525 41.602 42.059 0.112 0.000 0.891 20 L HN 0.091 nan 8.230 nan 0.000 0.431 21 L N -0.434 120.860 121.223 0.118 0.000 2.156 21 L HA -0.121 4.186 4.340 -0.055 0.000 0.208 21 L C 2.520 179.450 176.870 0.101 0.000 1.095 21 L CA 1.428 56.358 54.840 0.149 0.000 0.770 21 L CB -1.205 40.941 42.059 0.145 0.000 0.914 21 L HN 0.405 nan 8.230 nan 0.000 0.439 22 E N -1.094 119.148 120.200 0.070 0.000 2.077 22 E HA -0.178 4.138 4.350 -0.055 0.000 0.193 22 E C 1.954 178.581 176.600 0.046 0.000 0.989 22 E CA 1.679 58.108 56.400 0.048 0.000 0.800 22 E CB -0.199 29.522 29.700 0.035 0.000 0.746 22 E HN 0.436 nan 8.360 nan 0.000 0.452 23 T N 1.457 116.040 114.554 0.048 0.000 2.788 23 T HA -0.080 4.237 4.350 -0.055 0.000 0.268 23 T C 1.623 176.354 174.700 0.052 0.000 1.044 23 T CA 0.833 62.957 62.100 0.040 0.000 1.139 23 T CB -0.017 68.870 68.868 0.031 0.000 0.867 23 T HN 0.083 nan 8.240 nan 0.000 0.454 24 L N 1.916 123.187 121.223 0.080 0.000 2.685 24 L HA 0.153 4.460 4.340 -0.055 0.000 0.233 24 L C 2.359 179.294 176.870 0.108 0.000 1.173 24 L CA -0.123 54.782 54.840 0.108 0.000 0.961 24 L CB -0.445 41.719 42.059 0.174 0.000 1.217 24 L HN 0.307 nan 8.230 nan 0.000 0.478 25 S N -0.359 115.383 115.700 0.071 0.000 2.400 25 S HA -0.308 4.129 4.470 -0.055 0.000 0.234 25 S C 1.663 176.283 174.600 0.034 0.000 1.049 25 S CA 1.276 59.502 58.200 0.044 0.000 1.039 25 S CB -0.295 62.922 63.200 0.028 0.000 0.856 25 S HN 0.535 nan 8.310 nan 0.000 0.465 26 Q N 1.392 121.216 119.800 0.041 0.000 2.482 26 Q HA 0.184 4.491 4.340 -0.055 0.000 0.209 26 Q C -0.476 175.549 176.000 0.041 0.000 0.961 26 Q CA 0.342 56.165 55.803 0.032 0.000 0.945 26 Q CB -0.385 28.371 28.738 0.030 0.000 1.012 26 Q HN 0.696 nan 8.270 nan 0.000 0.515 27 N N 0.146 118.885 118.700 0.066 0.000 2.682 27 N HA 0.261 4.968 4.740 -0.055 0.000 0.252 27 N C -0.998 174.564 175.510 0.087 0.000 1.081 27 N CA -0.089 53.023 53.050 0.103 0.000 0.844 27 N CB 1.604 40.191 38.487 0.166 0.000 1.167 27 N HN 0.011 nan 8.380 nan 0.000 0.523 28 A N 2.478 125.308 122.820 0.016 0.000 3.074 28 A HA 0.177 4.464 4.320 -0.055 0.000 0.251 28 A C 0.061 177.604 177.584 -0.068 0.000 1.695 28 A CA -0.593 51.397 52.037 -0.079 0.000 1.343 28 A CB -1.427 17.533 19.000 -0.066 0.000 1.078 28 A HN 0.656 nan 8.150 nan 0.000 0.644 29 F N 0.511 120.461 119.950 0.000 0.000 2.602 29 F HA 0.433 4.925 4.527 -0.057 0.000 0.367 29 F C -2.063 173.735 175.800 -0.003 0.000 1.126 29 F CA -2.950 55.048 58.000 -0.003 0.000 1.321 29 F CB -0.556 38.443 39.000 -0.003 0.000 1.094 29 F HN 0.191 nan 8.300 nan 0.000 0.594 30 P HA 0.184 nan 4.420 nan 0.000 0.269 30 P C 0.719 178.060 177.300 0.068 0.000 1.209 30 P CA 0.855 63.989 63.100 0.057 0.000 0.776 30 P CB 1.022 32.771 31.700 0.081 0.000 0.876 31 G N 2.189 110.972 108.800 -0.029 0.000 2.184 31 G HA2 -0.344 3.583 3.960 -0.055 0.000 0.264 31 G HA3 -0.344 3.583 3.960 -0.055 0.000 0.264 31 G C 1.266 176.096 174.900 -0.117 0.000 0.975 31 G CA 0.507 45.604 45.100 -0.006 0.000 0.642 31 G HN 0.652 nan 8.290 nan 0.000 0.536 32 R N 0.416 120.622 120.500 -0.491 0.000 2.070 32 R HA -0.105 4.202 4.340 -0.055 0.000 0.233 32 R C 2.054 178.190 176.300 -0.274 0.000 1.137 32 R CA 2.139 57.801 56.100 -0.729 0.000 0.945 32 R CB -0.365 29.198 30.300 -1.227 0.000 0.845 32 R HN 0.375 nan 8.270 nan 0.000 0.430 33 D N 0.592 120.868 120.400 -0.208 0.000 2.123 33 D HA -0.152 4.455 4.640 -0.055 0.000 0.196 33 D C 1.512 177.778 176.300 -0.057 0.000 0.992 33 D CA 1.292 55.227 54.000 -0.108 0.000 0.833 33 D CB -0.383 40.365 40.800 -0.086 0.000 0.954 33 D HN 0.295 nan 8.370 nan 0.000 0.455 34 D N -0.111 120.262 120.400 -0.046 0.000 2.117 34 D HA -0.100 4.507 4.640 -0.055 0.000 0.198 34 D C 2.135 178.442 176.300 0.012 0.000 0.982 34 D CA 0.264 54.259 54.000 -0.009 0.000 0.828 34 D CB -0.269 40.533 40.800 0.003 0.000 0.967 34 D HN 0.138 nan 8.370 nan 0.000 0.464 35 L N 1.259 122.497 121.223 0.024 0.000 2.056 35 L HA -0.097 4.210 4.340 -0.055 0.000 0.207 35 L C 2.077 178.975 176.870 0.048 0.000 1.078 35 L CA 1.756 56.633 54.840 0.061 0.000 0.749 35 L CB -0.507 41.631 42.059 0.133 0.000 0.901 35 L HN -0.066 nan 8.230 nan 0.000 0.433 36 E N -0.754 119.462 120.200 0.027 0.000 2.077 36 E HA -0.218 4.099 4.350 -0.055 0.000 0.193 36 E C 2.123 178.733 176.600 0.017 0.000 0.989 36 E CA 1.100 57.515 56.400 0.024 0.000 0.800 36 E CB -0.156 29.546 29.700 0.003 0.000 0.746 36 E HN 0.619 nan 8.360 nan 0.000 0.452 37 A N 1.065 123.889 122.820 0.007 0.000 1.902 37 A HA -0.265 4.022 4.320 -0.055 0.000 0.217 37 A C 2.066 179.659 177.584 0.016 0.000 1.181 37 A CA 1.794 53.836 52.037 0.008 0.000 0.623 37 A CB -0.605 18.396 19.000 0.002 0.000 0.818 37 A HN 0.426 nan 8.150 nan 0.000 0.443 38 E N -0.190 120.022 120.200 0.021 0.000 2.051 38 E HA -0.167 4.150 4.350 -0.055 0.000 0.192 38 E C 1.936 178.553 176.600 0.028 0.000 0.991 38 E CA 1.171 57.586 56.400 0.025 0.000 0.799 38 E CB -0.221 29.497 29.700 0.030 0.000 0.748 38 E HN 0.617 nan 8.360 nan 0.000 0.449 39 L N 0.436 121.680 121.223 0.034 0.000 2.083 39 L HA -0.148 4.159 4.340 -0.055 0.000 0.209 39 L C 2.647 179.535 176.870 0.031 0.000 1.083 39 L CA 1.056 55.919 54.840 0.037 0.000 0.752 39 L CB -0.415 41.673 42.059 0.048 0.000 0.899 39 L HN 0.216 nan 8.230 nan 0.000 0.433 40 A N 0.784 123.619 122.820 0.026 0.000 2.019 40 A HA -0.187 4.100 4.320 -0.055 0.000 0.219 40 A C 2.229 179.824 177.584 0.018 0.000 1.164 40 A CA 1.730 53.779 52.037 0.020 0.000 0.644 40 A CB -0.451 18.559 19.000 0.016 0.000 0.805 40 A HN 0.593 nan 8.150 nan 0.000 0.449 41 R N -1.323 119.188 120.500 0.018 0.000 2.472 41 R HA 0.570 4.877 4.340 -0.055 0.000 0.279 41 R C 0.609 176.920 176.300 0.018 0.000 0.953 41 R CA 0.422 56.531 56.100 0.016 0.000 1.088 41 R CB -0.284 30.025 30.300 0.014 0.000 1.197 41 R HN 0.238 nan 8.270 nan 0.000 0.536 42 A N 1.921 124.754 122.820 0.021 0.000 2.507 42 A HA 0.028 4.315 4.320 -0.055 0.000 0.235 42 A C -0.300 177.297 177.584 0.020 0.000 1.070 42 A CA -0.060 51.990 52.037 0.022 0.000 0.768 42 A CB 0.142 19.158 19.000 0.027 0.000 1.011 42 A HN 0.464 nan 8.150 nan 0.000 0.502 43 E N 0.896 121.108 120.200 0.020 0.000 2.070 43 E HA 0.297 4.614 4.350 -0.055 0.000 0.282 43 E C -1.003 175.609 176.600 0.021 0.000 1.104 43 E CA -0.290 56.121 56.400 0.018 0.000 0.876 43 E CB 0.785 30.495 29.700 0.016 0.000 1.055 43 E HN 0.355 nan 8.360 nan 0.000 0.401 44 V N 5.219 125.146 119.914 0.021 0.000 2.408 44 V HA 0.148 4.234 4.120 -0.055 0.000 0.267 44 V C 0.524 176.630 176.094 0.020 0.000 1.047 44 V CA -0.289 62.025 62.300 0.023 0.000 0.937 44 V CB 0.515 32.352 31.823 0.024 0.000 0.999 44 V HN 0.432 nan 8.190 nan 0.000 0.472 45 V N 1.854 121.780 119.914 0.021 0.000 3.119 45 V HA 0.807 4.894 4.120 -0.055 0.000 0.311 45 V C -0.713 175.390 176.094 0.015 0.000 1.259 45 V CA -1.095 61.215 62.300 0.016 0.000 1.067 45 V CB 2.211 34.044 31.823 0.016 0.000 1.123 45 V HN 0.712 nan 8.190 nan 0.000 0.463 46 D N -0.944 119.462 120.400 0.009 0.000 2.340 46 D HA 0.485 5.092 4.640 -0.055 0.000 0.251 46 D C -2.223 174.079 176.300 0.003 0.000 1.080 46 D CA -2.350 51.652 54.000 0.004 0.000 0.971 46 D CB 0.957 41.756 40.800 -0.002 0.000 1.137 46 D HN 0.275 nan 8.370 nan 0.000 0.475 47 P HA -0.120 nan 4.420 nan 0.000 0.218 47 P C 0.683 177.972 177.300 -0.018 0.000 1.148 47 P CA 1.227 64.319 63.100 -0.014 0.000 0.822 47 P CB 0.168 31.836 31.700 -0.054 0.000 0.784 48 E N -0.559 119.628 120.200 -0.022 0.000 2.333 48 E HA -0.189 4.128 4.350 -0.055 0.000 0.198 48 E C 1.799 178.397 176.600 -0.004 0.000 1.007 48 E CA 0.841 57.230 56.400 -0.018 0.000 0.845 48 E CB -0.624 29.064 29.700 -0.019 0.000 0.766 48 E HN 0.303 nan 8.360 nan 0.000 0.507 49 E N -0.040 120.161 120.200 0.003 0.000 2.371 49 E HA 0.052 4.369 4.350 -0.055 0.000 0.194 49 E C -0.157 176.453 176.600 0.016 0.000 1.012 49 E CA 0.170 56.576 56.400 0.009 0.000 0.860 49 E CB 0.269 29.975 29.700 0.009 0.000 0.811 49 E HN 0.187 nan 8.360 nan 0.000 0.502 50 I N 2.818 123.402 120.570 0.024 0.000 2.325 50 I HA 0.242 4.379 4.170 -0.055 0.000 0.291 50 I C -1.957 174.187 176.117 0.044 0.000 1.019 50 I CA -2.323 58.999 61.300 0.038 0.000 1.302 50 I CB 0.983 39.017 38.000 0.056 0.000 1.401 50 I HN -0.049 nan 8.210 nan 0.000 0.485 51 P HA 0.115 nan 4.420 nan 0.000 0.269 51 P C -2.046 175.283 177.300 0.049 0.000 1.215 51 P CA -1.292 61.828 63.100 0.033 0.000 0.780 51 P CB -0.157 31.554 31.700 0.018 0.000 0.898 52 P HA -0.076 nan 4.420 nan 0.000 0.239 52 P C 0.811 178.116 177.300 0.007 0.000 1.184 52 P CA 1.028 64.167 63.100 0.066 0.000 0.760 52 P CB -0.442 31.294 31.700 0.061 0.000 0.884 53 T N -3.798 110.753 114.554 -0.006 0.000 3.129 53 T HA 0.127 4.443 4.350 -0.055 0.000 0.251 53 T C 0.737 175.412 174.700 -0.042 0.000 1.117 53 T CA -0.083 61.997 62.100 -0.034 0.000 1.034 53 T CB -0.445 68.407 68.868 -0.025 0.000 0.968 53 T HN -0.170 nan 8.240 nan 0.000 0.526 54 V N 2.341 122.241 119.914 -0.023 0.000 2.427 54 V HA 0.370 4.457 4.120 -0.055 0.000 0.286 54 V C 0.202 176.269 176.094 -0.045 0.000 1.034 54 V CA -1.077 61.210 62.300 -0.021 0.000 0.893 54 V CB 1.778 33.606 31.823 0.008 0.000 0.982 54 V HN 0.214 nan 8.190 nan 0.000 0.452 55 V N 5.450 125.329 119.914 -0.059 0.000 2.470 55 V HA 0.328 4.415 4.120 -0.055 0.000 0.276 55 V C 0.752 176.816 176.094 -0.049 0.000 1.040 55 V CA 0.190 62.438 62.300 -0.087 0.000 1.008 55 V CB 0.869 32.648 31.823 -0.073 0.000 0.990 55 V HN 1.115 nan 8.190 nan 0.000 0.477 59 S N 0.984 116.573 115.700 -0.185 0.000 2.548 59 S HA 0.308 4.745 4.470 -0.055 0.000 0.277 59 S C 0.360 174.826 174.600 -0.224 0.000 1.315 59 S CA 0.387 58.348 58.200 -0.399 0.000 1.050 59 S CB 0.990 63.966 63.200 -0.373 0.000 0.918 59 S HN 0.037 nan 8.310 nan 0.000 0.497 60 T N 3.421 117.841 114.554 -0.224 0.000 2.743 60 T HA 0.365 4.682 4.350 -0.055 0.000 0.293 60 T C -0.294 174.297 174.700 -0.182 0.000 0.945 60 T CA -0.424 61.596 62.100 -0.133 0.000 1.030 60 T CB 0.567 69.388 68.868 -0.080 0.000 0.912 60 T HN 0.311 nan 8.240 nan 0.000 0.483 61 V N 4.789 124.602 119.914 -0.169 0.000 2.370 61 V HA 0.448 4.535 4.120 -0.055 0.000 0.283 61 V C 0.378 176.217 176.094 -0.425 0.000 1.023 61 V CA -0.937 61.147 62.300 -0.360 0.000 0.857 61 V CB 1.236 32.792 31.823 -0.446 0.000 0.985 61 V HN 0.694 nan 8.190 nan 0.000 0.443 62 R N 4.038 124.274 120.500 -0.441 0.000 2.229 62 R HA 0.573 4.879 4.340 -0.055 0.000 0.328 62 R C -1.361 174.605 176.300 -0.556 0.000 1.009 62 R CA -0.278 55.614 56.100 -0.346 0.000 0.864 62 R CB 0.613 30.793 30.300 -0.200 0.000 1.085 62 R HN 0.544 nan 8.270 nan 0.000 0.453 63 F N 2.469 122.148 119.950 -0.452 0.000 2.458 63 F HA 0.500 4.997 4.527 -0.049 0.000 0.330 63 F C 0.525 176.063 175.800 -0.437 0.000 1.082 63 F CA -0.822 56.870 58.000 -0.513 0.000 0.995 63 F CB 1.597 40.041 39.000 -0.927 0.000 1.170 63 F HN 0.299 nan 8.300 nan 0.000 0.478 64 R N 1.373 121.841 120.500 -0.052 0.000 2.494 64 R HA 0.637 4.944 4.340 -0.055 0.000 0.305 64 R C -1.577 174.738 176.300 0.024 0.000 0.959 64 R CA -0.711 55.377 56.100 -0.019 0.000 0.864 64 R CB 1.625 31.913 30.300 -0.020 0.000 1.159 64 R HN 0.562 nan 8.270 nan 0.000 0.446 65 V N 4.542 124.493 119.914 0.062 0.000 2.529 65 V HA -0.018 4.069 4.120 -0.055 0.000 0.292 65 V C 0.803 176.901 176.094 0.008 0.000 1.028 65 V CA 0.180 62.508 62.300 0.046 0.000 1.074 65 V CB 0.892 32.753 31.823 0.064 0.000 0.958 65 V HN 0.746 nan 8.190 nan 0.000 0.481 66 E N 4.769 124.960 120.200 -0.015 0.000 2.437 66 E HA -0.030 4.287 4.350 -0.055 0.000 0.263 66 E C 1.011 177.601 176.600 -0.016 0.000 1.030 66 E CA 0.971 57.361 56.400 -0.017 0.000 0.934 66 E CB 0.599 30.284 29.700 -0.026 0.000 0.943 66 E HN 1.178 nan 8.360 nan 0.000 0.444 67 S N 1.339 117.033 115.700 -0.011 0.000 3.380 67 S HA -0.210 4.227 4.470 -0.055 0.000 0.300 67 S C -0.080 174.517 174.600 -0.005 0.000 1.255 67 S CA 1.371 59.565 58.200 -0.009 0.000 0.963 67 S CB -1.787 61.405 63.200 -0.013 0.000 1.106 67 S HN 0.517 nan 8.310 nan 0.000 0.629 68 S N -1.058 114.642 115.700 0.000 0.000 2.661 68 S HA 0.855 5.292 4.470 -0.055 0.000 0.285 68 S C 0.615 175.222 174.600 0.012 0.000 1.138 68 S CA -0.048 58.157 58.200 0.008 0.000 0.855 68 S CB 1.603 64.812 63.200 0.015 0.000 1.136 68 S HN 1.469 nan 8.310 nan 0.000 0.484 69 A N 0.887 123.717 122.820 0.017 0.000 2.308 69 A HA 0.331 4.617 4.320 -0.055 0.000 0.217 69 A C 0.581 178.185 177.584 0.034 0.000 1.216 69 A CA -0.009 52.039 52.037 0.019 0.000 0.864 69 A CB -0.394 18.614 19.000 0.015 0.000 0.902 69 A HN 0.785 nan 8.150 nan 0.000 0.499 70 E N 1.135 121.365 120.200 0.050 0.000 2.376 70 E HA 0.198 4.515 4.350 -0.055 0.000 0.266 70 E C -0.622 176.050 176.600 0.120 0.000 1.009 70 E CA 0.201 56.653 56.400 0.087 0.000 0.902 70 E CB 0.308 30.067 29.700 0.097 0.000 0.972 70 E HN 0.502 nan 8.360 nan 0.000 0.439 71 E N 3.204 123.489 120.200 0.143 0.000 2.317 71 E HA 0.458 4.775 4.350 -0.055 0.000 0.270 71 E C -1.089 175.660 176.600 0.248 0.000 0.885 71 E CA -0.739 55.727 56.400 0.111 0.000 0.760 71 E CB 1.412 31.130 29.700 0.030 0.000 1.227 71 E HN 0.463 nan 8.360 nan 0.000 0.434 75 T N 2.927 117.527 114.554 0.075 0.000 2.758 75 T HA 0.470 4.787 4.350 -0.055 0.000 0.285 75 T C -0.486 174.210 174.700 -0.006 0.000 0.981 75 T CA -0.358 61.752 62.100 0.016 0.000 0.965 75 T CB 1.405 70.279 68.868 0.010 0.000 0.927 75 T HN 0.303 nan 8.240 nan 0.000 0.448 76 L N 6.865 128.065 121.223 -0.037 0.000 2.361 76 L HA 0.583 4.890 4.340 -0.055 0.000 0.278 76 L C -0.211 176.594 176.870 -0.108 0.000 1.113 76 L CA -0.004 54.794 54.840 -0.071 0.000 0.849 76 L CB -0.023 41.986 42.059 -0.085 0.000 1.155 76 L HN 0.524 nan 8.230 nan 0.000 0.452 77 V N 2.318 122.159 119.914 -0.122 0.000 3.102 77 V HA 0.565 4.651 4.120 -0.055 0.000 0.312 77 V C -0.544 175.441 176.094 -0.182 0.000 1.135 77 V CA -1.099 61.132 62.300 -0.116 0.000 1.022 77 V CB 1.271 33.087 31.823 -0.012 0.000 1.056 77 V HN 0.572 nan 8.190 nan 0.000 0.436 78 Y N 1.747 122.036 120.300 -0.018 0.000 2.357 78 Y HA 0.348 4.866 4.550 -0.053 0.000 0.340 78 Y C -1.360 174.515 175.900 -0.041 0.000 1.260 78 Y CA -1.024 57.058 58.100 -0.030 0.000 1.425 78 Y CB 0.327 38.777 38.460 -0.017 0.000 1.326 78 Y HN 0.454 nan 8.280 nan 0.000 0.580 79 P HA -0.264 nan 4.420 nan 0.000 0.217 79 P C 1.038 178.358 177.300 0.033 0.000 1.151 79 P CA 2.456 65.572 63.100 0.028 0.000 0.849 79 P CB 0.087 31.789 31.700 0.003 0.000 0.787 80 K N -1.034 119.399 120.400 0.056 0.000 2.280 80 K HA -0.126 4.161 4.320 -0.055 0.000 0.202 80 K C 0.663 177.285 176.600 0.036 0.000 1.047 80 K CA 1.558 57.865 56.287 0.033 0.000 0.942 80 K CB -0.516 31.997 32.500 0.023 0.000 0.739 80 K HN 0.109 nan 8.250 nan 0.000 0.457 81 D N 1.303 121.737 120.400 0.056 0.000 2.395 81 D HA 0.103 4.710 4.640 -0.055 0.000 0.213 81 D C -0.092 176.223 176.300 0.025 0.000 1.110 81 D CA -0.125 53.903 54.000 0.046 0.000 0.835 81 D CB 0.606 41.450 40.800 0.073 0.000 0.965 81 D HN -0.048 nan 8.370 nan 0.000 0.505 82 V N 2.210 122.131 119.914 0.011 0.000 2.963 82 V HA 0.124 4.210 4.120 -0.055 0.000 0.306 82 V C 0.488 176.581 176.094 -0.002 0.000 1.077 82 V CA 0.220 62.517 62.300 -0.005 0.000 1.124 82 V CB 1.252 33.063 31.823 -0.020 0.000 0.987 82 V HN 0.224 nan 8.190 nan 0.000 0.487 83 D N 0.544 120.941 120.400 -0.005 0.000 2.798 83 D HA 0.289 4.895 4.640 -0.055 0.000 0.308 83 D C 0.399 176.694 176.300 -0.008 0.000 1.187 83 D CA 0.108 54.106 54.000 -0.003 0.000 1.033 83 D CB 1.148 41.950 40.800 0.004 0.000 1.445 83 D HN 0.482 nan 8.370 nan 0.000 0.550 84 T N -3.118 111.432 114.554 -0.006 0.000 3.188 84 T HA 0.124 4.441 4.350 -0.055 0.000 0.250 84 T C 1.273 175.968 174.700 -0.008 0.000 1.077 84 T CA 0.505 62.599 62.100 -0.010 0.000 0.967 84 T CB -0.696 68.167 68.868 -0.008 0.000 1.006 84 T HN 0.396 nan 8.240 nan 0.000 0.552 85 S N 0.856 116.554 115.700 -0.003 0.000 2.461 85 S HA 0.316 4.753 4.470 -0.055 0.000 0.228 85 S C 2.174 176.774 174.600 0.001 0.000 1.005 85 S CA 0.597 58.799 58.200 0.003 0.000 0.942 85 S CB -0.835 62.372 63.200 0.012 0.000 0.776 85 S HN 1.206 nan 8.310 nan 0.000 0.514 86 G N 0.907 109.701 108.800 -0.009 0.000 2.176 86 G HA2 -0.265 3.661 3.960 -0.055 0.000 0.253 86 G HA3 -0.265 3.661 3.960 -0.055 0.000 0.253 86 G C 0.639 175.541 174.900 0.003 0.000 0.979 86 G CA 0.452 45.542 45.100 -0.017 0.000 0.641 86 G HN 0.512 nan 8.290 nan 0.000 0.530 87 E N -0.056 120.158 120.200 0.023 0.000 2.460 87 E HA 0.099 4.416 4.350 -0.055 0.000 0.200 87 E C 0.505 177.133 176.600 0.048 0.000 1.011 87 E CA 0.307 56.741 56.400 0.057 0.000 0.912 87 E CB 0.123 29.861 29.700 0.064 0.000 0.953 87 E HN 0.373 nan 8.360 nan 0.000 0.494 88 K N 0.584 120.993 120.400 0.015 0.000 2.118 88 K HA 0.442 4.729 4.320 -0.055 0.000 0.254 88 K C -0.162 176.422 176.600 -0.025 0.000 0.961 88 K CA -0.700 55.588 56.287 0.002 0.000 0.876 88 K CB 2.070 34.567 32.500 -0.005 0.000 1.077 88 K HN 0.041 nan 8.250 nan 0.000 0.440 89 I N 0.133 120.681 120.570 -0.037 0.000 2.571 89 I HA 0.116 4.253 4.170 -0.055 0.000 0.289 89 I C -0.405 175.661 176.117 -0.085 0.000 1.115 89 I CA -0.377 60.878 61.300 -0.075 0.000 1.045 89 I CB 1.985 39.929 38.000 -0.095 0.000 1.238 89 I HN 0.547 nan 8.210 nan 0.000 0.424 90 S N 5.036 120.675 115.700 -0.100 0.000 2.576 90 S HA 0.116 4.553 4.470 -0.055 0.000 0.276 90 S C 1.093 175.606 174.600 -0.145 0.000 1.339 90 S CA -0.236 57.893 58.200 -0.118 0.000 1.039 90 S CB 0.845 63.971 63.200 -0.123 0.000 0.902 90 S HN 0.642 nan 8.310 nan 0.000 0.516 91 I N 4.865 125.333 120.570 -0.170 0.000 2.530 91 I HA -0.091 4.046 4.170 -0.055 0.000 0.257 91 I C 1.491 177.493 176.117 -0.192 0.000 1.179 91 I CA 1.507 62.707 61.300 -0.166 0.000 1.440 91 I CB -0.256 37.623 38.000 -0.202 0.000 1.087 91 I HN 0.767 nan 8.210 nan 0.000 0.440 92 L N 0.015 121.056 121.223 -0.304 0.000 2.418 92 L HA 0.193 4.500 4.340 -0.055 0.000 0.218 92 L C 1.393 178.065 176.870 -0.330 0.000 1.125 92 L CA 0.166 54.656 54.840 -0.582 0.000 0.835 92 L CB -0.874 40.742 42.059 -0.738 0.000 0.953 92 L HN 0.200 nan 8.230 nan 0.000 0.454 93 A N 0.319 123.026 122.820 -0.188 0.000 2.304 93 A HA 0.471 4.758 4.320 -0.055 0.000 0.271 93 A C -2.241 175.298 177.584 -0.075 0.000 1.091 93 A CA -1.330 50.634 52.037 -0.122 0.000 0.812 93 A CB -0.233 18.686 19.000 -0.135 0.000 1.056 93 A HN -0.087 nan 8.150 nan 0.000 0.489 94 P HA 0.201 nan 4.420 nan 0.000 0.264 94 P C 0.853 178.068 177.300 -0.141 0.000 1.179 94 P CA 0.997 64.062 63.100 -0.058 0.000 0.763 94 P CB 0.437 32.100 31.700 -0.061 0.000 0.806 95 V N 1.754 121.607 119.914 -0.103 0.000 0.473 95 V HA -0.349 3.738 4.120 -0.055 0.000 0.092 95 V C 2.208 178.249 176.094 -0.089 0.000 2.433 95 V CA 2.466 64.682 62.300 -0.141 0.000 3.661 95 V CB -2.471 29.075 31.823 -0.461 0.000 0.941 95 V HN 0.755 nan 8.190 nan 0.000 0.987 96 G N 0.329 109.057 108.800 -0.120 0.000 2.476 96 G HA2 -0.323 3.604 3.960 -0.055 0.000 0.218 96 G HA3 -0.323 3.604 3.960 -0.055 0.000 0.218 96 G C 1.573 176.449 174.900 -0.040 0.000 1.164 96 G CA 2.542 47.593 45.100 -0.082 0.000 0.768 96 G HN 1.294 nan 8.290 nan 0.000 0.560 97 S N 0.881 116.572 115.700 -0.016 0.000 2.419 97 S HA 0.204 4.641 4.470 -0.055 0.000 0.233 97 S C 2.449 177.076 174.600 0.045 0.000 1.016 97 S CA 1.400 59.621 58.200 0.036 0.000 0.974 97 S CB -0.259 63.015 63.200 0.124 0.000 0.786 97 S HN 0.627 nan 8.310 nan 0.000 0.492 98 A N 1.447 124.293 122.820 0.044 0.000 2.072 98 A HA 0.394 4.681 4.320 -0.055 0.000 0.216 98 A C 2.159 179.782 177.584 0.064 0.000 1.156 98 A CA 0.417 52.490 52.037 0.060 0.000 0.701 98 A CB -0.570 18.476 19.000 0.077 0.000 0.816 98 A HN 0.507 nan 8.150 nan 0.000 0.458 99 L N -0.613 120.645 121.223 0.059 0.000 2.141 99 L HA -0.032 4.275 4.340 -0.055 0.000 0.209 99 L C 0.972 177.861 176.870 0.031 0.000 1.094 99 L CA -0.004 54.880 54.840 0.075 0.000 0.763 99 L CB -0.621 41.490 42.059 0.087 0.000 0.908 99 L HN 0.386 nan 8.230 nan 0.000 0.437 100 L N 1.209 122.438 121.223 0.009 0.000 2.601 100 L HA 0.113 4.420 4.340 -0.055 0.000 0.277 100 L C 1.135 178.011 176.870 0.010 0.000 1.219 100 L CA 1.360 56.197 54.840 -0.004 0.000 0.915 100 L CB 0.249 42.303 42.059 -0.009 0.000 1.160 100 L HN 0.355 nan 8.230 nan 0.000 0.494 101 G N 3.301 112.104 108.800 0.004 0.000 2.199 101 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.254 101 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.254 101 G C 0.433 175.339 174.900 0.010 0.000 0.982 101 G CA 0.276 45.382 45.100 0.011 0.000 0.632 101 G HN 0.631 nan 8.290 nan 0.000 0.529 102 L N 0.484 121.714 121.223 0.012 0.000 2.468 102 L HA 0.565 4.872 4.340 -0.055 0.000 0.253 102 L C 0.953 177.816 176.870 -0.012 0.000 1.237 102 L CA 0.279 55.126 54.840 0.013 0.000 0.823 102 L CB 0.646 42.727 42.059 0.036 0.000 1.124 102 L HN 0.550 nan 8.230 nan 0.000 0.504 103 A N 0.317 123.127 122.820 -0.016 0.000 2.556 103 A HA 0.378 4.665 4.320 -0.055 0.000 0.294 103 A C -0.904 176.650 177.584 -0.050 0.000 1.091 103 A CA -0.583 51.434 52.037 -0.034 0.000 0.704 103 A CB 1.440 20.429 19.000 -0.018 0.000 1.300 103 A HN 0.653 nan 8.150 nan 0.000 0.406 104 Q N -0.061 119.698 119.800 -0.067 0.000 2.310 104 Q HA 0.318 4.625 4.340 -0.055 0.000 0.315 104 Q C 1.241 177.209 176.000 -0.052 0.000 1.081 104 Q CA 2.085 57.840 55.803 -0.080 0.000 0.981 104 Q CB 0.147 28.840 28.738 -0.076 0.000 1.184 104 Q HN 2.170 nan 8.270 nan 0.000 0.389 105 G N 3.384 112.153 108.800 -0.052 0.000 2.258 105 G HA2 -0.212 3.715 3.960 -0.055 0.000 0.233 105 G HA3 -0.212 3.715 3.960 -0.055 0.000 0.233 105 G C -0.426 174.466 174.900 -0.013 0.000 1.006 105 G CA 0.065 45.147 45.100 -0.030 0.000 0.620 105 G HN 0.710 nan 8.290 nan 0.000 0.511 106 D N 1.785 122.181 120.400 -0.007 0.000 2.414 106 D HA 0.469 5.075 4.640 -0.055 0.000 0.242 106 D C 0.594 176.919 176.300 0.041 0.000 1.129 106 D CA 0.493 54.504 54.000 0.018 0.000 0.885 106 D CB 0.785 41.602 40.800 0.029 0.000 1.198 106 D HN 0.565 nan 8.370 nan 0.000 0.437 107 E N 0.785 121.012 120.200 0.046 0.000 2.195 107 E HA 0.631 4.948 4.350 -0.055 0.000 0.271 107 E C -0.105 176.540 176.600 0.075 0.000 0.923 107 E CA -0.723 55.711 56.400 0.057 0.000 0.790 107 E CB 1.957 31.672 29.700 0.025 0.000 1.155 107 E HN 0.419 nan 8.360 nan 0.000 0.402 108 I N -1.911 118.715 120.570 0.093 0.000 3.191 108 I HA 0.588 4.725 4.170 -0.055 0.000 0.313 108 I C -1.078 175.049 176.117 0.018 0.000 1.193 108 I CA -0.971 60.394 61.300 0.109 0.000 0.968 108 I CB 2.407 40.541 38.000 0.224 0.000 1.262 108 I HN 0.402 nan 8.210 nan 0.000 0.456 109 E N 1.351 121.577 120.200 0.044 0.000 2.367 109 E HA 0.609 4.926 4.350 -0.055 0.000 0.273 109 E C -2.044 174.634 176.600 0.130 0.000 0.903 109 E CA -0.630 55.720 56.400 -0.084 0.000 0.764 109 E CB 2.539 32.202 29.700 -0.062 0.000 1.252 109 E HN 0.697 nan 8.360 nan 0.000 0.446 110 W N -0.387 120.903 121.300 -0.017 0.000 3.042 110 W HA 0.621 5.282 4.660 0.002 0.000 0.342 110 W C -3.141 173.359 176.519 -0.032 0.000 1.240 110 W CA -2.426 54.904 57.345 -0.026 0.000 1.166 110 W CB -0.769 28.667 29.460 -0.041 0.000 1.469 110 W HN 0.193 nan 8.180 nan 0.000 0.579 111 P HA 0.101 nan 4.420 nan 0.000 0.268 111 P C -0.795 176.570 177.300 0.107 0.000 1.205 111 P CA -0.163 63.012 63.100 0.124 0.000 0.771 111 P CB 0.780 32.545 31.700 0.108 0.000 0.858 112 K N 4.285 124.694 120.400 0.015 0.000 2.201 112 K HA 0.362 4.649 4.320 -0.055 0.000 0.278 112 K C -2.372 174.234 176.600 0.011 0.000 1.027 112 K CA -2.201 54.082 56.287 -0.007 0.000 0.909 112 K CB 0.094 32.565 32.500 -0.048 0.000 1.062 112 K HN 0.260 nan 8.250 nan 0.000 0.465 113 P HA 0.014 nan 4.420 nan 0.000 0.262 113 P C 0.264 177.563 177.300 -0.003 0.000 1.182 113 P CA 0.822 63.926 63.100 0.006 0.000 0.761 113 P CB 0.721 32.420 31.700 -0.001 0.000 0.795 114 G N 1.702 110.501 108.800 -0.001 0.000 2.217 114 G HA2 0.085 4.012 3.960 -0.055 0.000 0.246 114 G HA3 0.085 4.012 3.960 -0.055 0.000 0.246 114 G C 0.393 175.290 174.900 -0.004 0.000 0.990 114 G CA 0.095 45.193 45.100 -0.004 0.000 0.627 114 G HN 1.103 nan 8.290 nan 0.000 0.522 115 G N -1.803 106.995 108.800 -0.003 0.000 2.375 115 G HA2 0.596 4.523 3.960 -0.055 0.000 0.663 115 G HA3 0.596 4.523 3.960 -0.055 0.000 0.663 115 G C 0.920 175.813 174.900 -0.011 0.000 1.391 115 G CA 1.028 46.125 45.100 -0.004 0.000 0.949 115 G HN 2.568 nan 8.290 nan 0.000 0.646 116 G N -1.894 106.899 108.800 -0.011 0.000 2.693 116 G HA2 0.431 4.358 3.960 -0.055 0.000 0.226 116 G HA3 0.431 4.358 3.960 -0.055 0.000 0.226 116 G C 0.415 175.298 174.900 -0.029 0.000 1.354 116 G CA 0.896 45.984 45.100 -0.020 0.000 0.873 116 G HN 2.564 nan 8.290 nan 0.000 0.562 117 V N -2.836 117.047 119.914 -0.052 0.000 2.914 117 V HA 0.874 4.961 4.120 -0.055 0.000 0.314 117 V C -0.127 175.873 176.094 -0.155 0.000 1.084 117 V CA -0.860 61.389 62.300 -0.086 0.000 0.963 117 V CB 1.890 33.670 31.823 -0.071 0.000 1.025 117 V HN 1.796 nan 8.190 nan 0.000 0.432 118 L N 3.486 124.538 121.223 -0.285 0.000 2.265 118 L HA 0.652 4.959 4.340 -0.055 0.000 0.289 118 L C 0.016 176.596 176.870 -0.484 0.000 1.033 118 L CA -0.258 54.339 54.840 -0.406 0.000 0.814 118 L CB 0.991 42.681 42.059 -0.614 0.000 1.203 118 L HN 0.949 nan 8.230 nan 0.000 0.423 119 R N 4.829 125.152 120.500 -0.294 0.000 2.338 119 R HA 0.767 5.074 4.340 -0.055 0.000 0.317 119 R C -1.373 174.814 176.300 -0.189 0.000 0.968 119 R CA -0.573 55.390 56.100 -0.228 0.000 0.849 119 R CB 1.250 31.479 30.300 -0.119 0.000 1.128 119 R HN 0.595 nan 8.270 nan 0.000 0.448 120 V N 1.025 120.835 119.914 -0.174 0.000 2.962 120 V HA 0.669 4.756 4.120 -0.055 0.000 0.313 120 V C -0.969 175.172 176.094 0.078 0.000 1.099 120 V CA -1.205 61.067 62.300 -0.047 0.000 0.971 120 V CB 1.917 33.686 31.823 -0.090 0.000 1.028 120 V HN 0.841 nan 8.190 nan 0.000 0.430 121 R N 2.441 123.003 120.500 0.103 0.000 2.494 121 R HA 0.667 4.974 4.340 -0.055 0.000 0.305 121 R C -0.841 175.483 176.300 0.040 0.000 0.959 121 R CA -0.895 55.247 56.100 0.070 0.000 0.864 121 R CB 1.599 31.904 30.300 0.010 0.000 1.159 121 R HN 0.887 nan 8.270 nan 0.000 0.446 122 I N 6.294 126.845 120.570 -0.033 0.000 2.578 122 I HA -0.049 4.088 4.170 -0.055 0.000 0.286 122 I C 1.437 177.432 176.117 -0.204 0.000 1.126 122 I CA -0.032 61.103 61.300 -0.274 0.000 1.380 122 I CB 1.050 38.905 38.000 -0.242 0.000 1.408 122 I HN 0.596 nan 8.210 nan 0.000 0.532 123 V N 1.689 121.458 119.914 -0.241 0.000 3.523 123 V HA 0.332 4.419 4.120 -0.055 0.000 0.255 123 V C 0.523 176.526 176.094 -0.151 0.000 1.226 123 V CA 0.342 62.550 62.300 -0.153 0.000 1.092 123 V CB 0.033 31.788 31.823 -0.115 0.000 0.817 123 V HN 0.801 nan 8.190 nan 0.000 0.458 124 E N -0.395 119.681 120.200 -0.206 0.000 2.372 124 E HA 0.628 4.945 4.350 -0.055 0.000 0.279 124 E C -2.078 174.392 176.600 -0.217 0.000 0.946 124 E CA -0.561 55.737 56.400 -0.170 0.000 0.769 124 E CB 3.037 32.658 29.700 -0.132 0.000 1.230 124 E HN 0.077 nan 8.360 nan 0.000 0.442 125 V N 2.616 122.422 119.914 -0.179 0.000 2.487 125 V HA 0.625 4.712 4.120 -0.055 0.000 0.298 125 V C -0.314 175.661 176.094 -0.199 0.000 1.028 125 V CA -0.426 61.745 62.300 -0.215 0.000 0.860 125 V CB 1.518 33.219 31.823 -0.204 0.000 0.991 125 V HN 0.835 nan 8.190 nan 0.000 0.427 126 T N 1.207 115.612 114.554 -0.248 0.000 2.900 126 T HA 0.743 5.060 4.350 -0.055 0.000 0.303 126 T C -1.016 173.496 174.700 -0.313 0.000 1.142 126 T CA -0.640 61.349 62.100 -0.184 0.000 1.007 126 T CB 1.605 70.427 68.868 -0.075 0.000 1.156 126 T HN 0.267 nan 8.240 nan 0.000 0.490 127 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 127 Y HA 0.000 4.518 4.550 -0.053 0.000 0.201 127 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 127 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 127 Y HN 0.000 nan 8.280 nan 0.000 0.758