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 2zho_1_E DATA FIRST_RESID 6 DATA SEQUENCE AVTGVALDLD HAQIGLIGIP DQPGIAAKVF QALAERGIAV DMIIQGVPGH DATA SEQUENCE XXSRQQMAFT VKKDFAQEAL EALEPVLAEI GGEAILRPDI AKVSIVGVGL DATA SEQUENCE ASTPEVPAKM FQAVASTGAN IEMIATSEVR ISVIIPAEYA EAALRAVHQA DATA SEQUENCE FE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.049 52.037 0.020 0.000 0.836 6 A CB 0.000 19.033 19.000 0.056 0.000 0.831 7 V N 2.392 122.302 119.914 -0.007 0.000 2.432 7 V HA 0.428 4.530 4.120 -0.029 0.000 0.271 7 V C 1.365 177.421 176.094 -0.063 0.000 1.046 7 V CA 0.901 63.139 62.300 -0.104 0.000 0.945 7 V CB 0.638 32.286 31.823 -0.292 0.000 0.992 7 V HN 1.107 nan 8.190 nan 0.000 0.471 8 T N 0.834 115.342 114.554 -0.076 0.000 2.990 8 T HA 0.382 4.715 4.350 -0.029 0.000 0.249 8 T C 0.679 175.340 174.700 -0.064 0.000 1.039 8 T CA 0.434 62.506 62.100 -0.047 0.000 1.036 8 T CB 0.664 69.513 68.868 -0.032 0.000 0.994 8 T HN 0.852 nan 8.240 nan 0.000 0.489 9 G N 1.228 109.968 108.800 -0.100 0.000 2.718 9 G HA2 0.571 4.514 3.960 -0.029 0.000 0.295 9 G HA3 0.571 4.514 3.960 -0.029 0.000 0.295 9 G C -0.968 173.845 174.900 -0.145 0.000 1.421 9 G CA -0.428 44.605 45.100 -0.113 0.000 0.902 9 G HN 0.588 nan 8.290 nan 0.000 0.501 10 V N -1.282 118.536 119.914 -0.160 0.000 2.973 10 V HA 0.978 5.080 4.120 -0.029 0.000 0.314 10 V C 0.341 176.382 176.094 -0.088 0.000 1.066 10 V CA -0.417 61.803 62.300 -0.134 0.000 1.021 10 V CB 1.259 32.992 31.823 -0.149 0.000 1.076 10 V HN 1.948 nan 8.190 nan 0.000 0.462 11 A N 3.400 126.190 122.820 -0.050 0.000 2.549 11 A HA 0.814 5.117 4.320 -0.029 0.000 0.297 11 A C -1.378 176.209 177.584 0.006 0.000 1.061 11 A CA -0.600 51.424 52.037 -0.021 0.000 0.690 11 A CB 1.950 20.941 19.000 -0.015 0.000 1.287 11 A HN 1.223 nan 8.150 nan 0.000 0.402 12 L N 1.966 123.198 121.223 0.016 0.000 2.408 12 L HA 0.660 4.983 4.340 -0.029 0.000 0.268 12 L C -1.880 175.014 176.870 0.040 0.000 0.986 12 L CA -0.298 54.562 54.840 0.033 0.000 0.820 12 L CB 1.920 43.998 42.059 0.032 0.000 1.303 12 L HN 0.913 nan 8.230 nan 0.000 0.411 13 D N 5.017 125.453 120.400 0.060 0.000 2.863 13 D HA 0.324 4.946 4.640 -0.029 0.000 0.245 13 D C -0.643 175.708 176.300 0.086 0.000 1.211 13 D CA -0.243 53.807 54.000 0.083 0.000 0.888 13 D CB 1.998 42.887 40.800 0.148 0.000 1.483 13 D HN 0.585 nan 8.370 nan 0.000 0.533 14 L N 3.254 124.502 121.223 0.042 0.000 3.289 14 L HA 0.237 4.560 4.340 -0.029 0.000 0.291 14 L C 0.566 177.420 176.870 -0.027 0.000 1.279 14 L CA -0.010 54.845 54.840 0.025 0.000 1.025 14 L CB 0.669 42.734 42.059 0.010 0.000 1.413 14 L HN 0.245 nan 8.230 nan 0.000 0.593 15 D N -0.713 119.633 120.400 -0.089 0.000 2.463 15 D HA 0.092 4.715 4.640 -0.029 0.000 0.224 15 D C 0.133 176.150 176.300 -0.472 0.000 1.174 15 D CA 0.030 53.873 54.000 -0.261 0.000 0.829 15 D CB 0.243 40.862 40.800 -0.302 0.000 0.993 15 D HN 0.297 nan 8.370 nan 0.000 0.497 16 H N -0.757 118.313 119.070 -0.001 0.000 2.731 16 H HA 0.807 5.343 4.556 -0.033 0.000 0.368 16 H C -0.651 174.680 175.328 0.006 0.000 1.168 16 H CA -0.970 55.085 56.048 0.011 0.000 1.181 16 H CB 2.113 31.892 29.762 0.029 0.000 1.743 16 H HN 0.002 nan 8.280 nan 0.000 0.547 17 A N 1.419 124.329 122.820 0.151 0.000 2.414 17 A HA 0.406 4.709 4.320 -0.029 0.000 0.306 17 A C -1.027 176.592 177.584 0.059 0.000 1.054 17 A CA -0.774 51.306 52.037 0.072 0.000 0.724 17 A CB 1.656 20.680 19.000 0.039 0.000 1.267 17 A HN 0.668 nan 8.150 nan 0.000 0.418 18 Q N 1.458 121.258 119.800 0.000 0.000 2.257 18 Q HA 0.626 4.949 4.340 -0.029 0.000 0.255 18 Q C -1.433 174.474 176.000 -0.155 0.000 0.920 18 Q CA -0.271 55.490 55.803 -0.069 0.000 0.927 18 Q CB 0.854 29.553 28.738 -0.066 0.000 1.229 18 Q HN 0.685 nan 8.270 nan 0.000 0.433 19 I N 2.521 122.883 120.570 -0.348 0.000 2.406 19 I HA 0.455 4.608 4.170 -0.029 0.000 0.290 19 I C 0.097 175.811 176.117 -0.671 0.000 0.999 19 I CA -0.642 60.361 61.300 -0.495 0.000 1.124 19 I CB 2.061 39.716 38.000 -0.575 0.000 1.289 19 I HN 0.650 nan 8.210 nan 0.000 0.441 20 G N 6.930 115.509 108.800 -0.370 0.000 2.470 20 G HA2 0.711 4.654 3.960 -0.029 0.000 0.320 20 G HA3 0.711 4.654 3.960 -0.029 0.000 0.320 20 G C -1.007 173.790 174.900 -0.172 0.000 1.245 20 G CA -0.520 44.416 45.100 -0.272 0.000 0.935 20 G HN 0.447 nan 8.290 nan 0.000 0.476 21 L N 3.007 124.167 121.223 -0.106 0.000 2.276 21 L HA 0.514 4.836 4.340 -0.029 0.000 0.286 21 L C -0.337 176.531 176.870 -0.003 0.000 1.024 21 L CA -0.899 53.929 54.840 -0.020 0.000 0.826 21 L CB 1.144 43.234 42.059 0.051 0.000 1.211 21 L HN 0.559 nan 8.230 nan 0.000 0.422 22 I N -0.153 120.413 120.570 -0.008 0.000 2.441 22 I HA 0.889 5.041 4.170 -0.029 0.000 0.295 22 I C 0.868 176.988 176.117 0.005 0.000 0.994 22 I CA -0.167 61.131 61.300 -0.003 0.000 1.144 22 I CB 1.709 39.702 38.000 -0.012 0.000 1.314 22 I HN 0.660 nan 8.210 nan 0.000 0.445 23 G N 4.897 113.702 108.800 0.008 0.000 2.143 23 G HA2 -0.174 3.769 3.960 -0.029 0.000 0.248 23 G HA3 -0.174 3.769 3.960 -0.029 0.000 0.248 23 G C 0.167 175.077 174.900 0.016 0.000 0.991 23 G CA 0.188 45.294 45.100 0.010 0.000 0.689 23 G HN 1.016 nan 8.290 nan 0.000 0.522 24 I N -1.507 119.076 120.570 0.022 0.000 2.882 24 I HA 0.544 4.696 4.170 -0.029 0.000 0.286 24 I C -1.798 174.335 176.117 0.026 0.000 1.139 24 I CA -2.959 58.359 61.300 0.029 0.000 1.379 24 I CB -0.615 37.411 38.000 0.044 0.000 1.410 24 I HN -0.117 nan 8.210 nan 0.000 0.594 25 P HA 0.124 nan 4.420 nan 0.000 0.272 25 P C -0.249 177.065 177.300 0.024 0.000 1.230 25 P CA 0.099 63.212 63.100 0.022 0.000 0.788 25 P CB 0.476 32.188 31.700 0.021 0.000 0.949 26 D N -0.140 120.272 120.400 0.019 0.000 2.336 26 D HA -0.023 4.600 4.640 -0.029 0.000 0.228 26 D C -0.030 176.280 176.300 0.017 0.000 1.120 26 D CA 0.275 54.286 54.000 0.019 0.000 0.839 26 D CB -0.126 40.683 40.800 0.015 0.000 0.932 26 D HN 0.173 nan 8.370 nan 0.000 0.509 27 Q N 0.938 120.749 119.800 0.017 0.000 2.352 27 Q HA 0.234 4.557 4.340 -0.029 0.000 0.260 27 Q C -2.119 173.890 176.000 0.016 0.000 0.976 27 Q CA -1.800 54.012 55.803 0.015 0.000 0.881 27 Q CB -0.067 28.680 28.738 0.015 0.000 1.235 27 Q HN 0.162 nan 8.270 nan 0.000 0.419 28 P HA 0.074 nan 4.420 nan 0.000 0.266 28 P C 0.614 177.921 177.300 0.011 0.000 1.195 28 P CA 0.778 63.883 63.100 0.008 0.000 0.768 28 P CB 0.445 32.147 31.700 0.003 0.000 0.838 29 G N 1.299 110.106 108.800 0.012 0.000 2.213 29 G HA2 -0.261 3.682 3.960 -0.029 0.000 0.226 29 G HA3 -0.261 3.682 3.960 -0.029 0.000 0.226 29 G C 0.763 175.681 174.900 0.031 0.000 0.992 29 G CA 0.089 45.199 45.100 0.016 0.000 0.632 29 G HN 0.381 nan 8.290 nan 0.000 0.511 30 I N 2.024 122.617 120.570 0.037 0.000 2.133 30 I HA 0.181 4.334 4.170 -0.029 0.000 0.238 30 I C 3.225 179.393 176.117 0.085 0.000 1.074 30 I CA 2.097 63.430 61.300 0.056 0.000 1.342 30 I CB -1.422 36.611 38.000 0.056 0.000 1.053 30 I HN 0.401 nan 8.210 nan 0.000 0.404 31 A N 0.673 123.545 122.820 0.086 0.000 1.903 31 A HA -0.264 4.039 4.320 -0.029 0.000 0.219 31 A C 2.528 180.192 177.584 0.134 0.000 1.191 31 A CA 2.777 54.887 52.037 0.122 0.000 0.638 31 A CB -1.283 17.739 19.000 0.035 0.000 0.823 31 A HN 0.452 nan 8.150 nan 0.000 0.451 32 A N -0.385 122.470 122.820 0.057 0.000 1.851 32 A HA -0.209 4.094 4.320 -0.029 0.000 0.216 32 A C 2.117 179.751 177.584 0.084 0.000 1.195 32 A CA 1.976 54.041 52.037 0.048 0.000 0.622 32 A CB -0.576 18.433 19.000 0.015 0.000 0.831 32 A HN 0.564 nan 8.150 nan 0.000 0.444 33 K N -0.525 119.914 120.400 0.065 0.000 2.074 33 K HA -0.126 4.176 4.320 -0.029 0.000 0.209 33 K C 1.897 178.530 176.600 0.056 0.000 1.048 33 K CA 1.565 57.884 56.287 0.053 0.000 0.926 33 K CB -0.515 32.010 32.500 0.042 0.000 0.713 33 K HN 0.307 nan 8.250 nan 0.000 0.444 34 V N 0.688 120.650 119.914 0.080 0.000 2.287 34 V HA -0.235 3.868 4.120 -0.029 0.000 0.248 34 V C 1.986 178.025 176.094 -0.093 0.000 1.053 34 V CA 1.778 64.087 62.300 0.014 0.000 1.027 34 V CB -0.487 31.366 31.823 0.050 0.000 0.646 34 V HN 0.175 nan 8.190 nan 0.000 0.447 35 F N -0.613 119.265 119.950 -0.121 0.000 2.325 35 F HA -0.079 4.435 4.527 -0.021 0.000 0.299 35 F C 2.552 178.295 175.800 -0.095 0.000 1.090 35 F CA 1.114 59.030 58.000 -0.139 0.000 1.392 35 F CB -0.383 38.544 39.000 -0.122 0.000 1.053 35 F HN 0.079 nan 8.300 nan 0.000 0.521 36 Q N 0.596 120.451 119.800 0.091 0.000 2.030 36 Q HA -0.181 4.141 4.340 -0.029 0.000 0.204 36 Q C 2.515 178.510 176.000 -0.009 0.000 0.986 36 Q CA 1.849 57.673 55.803 0.035 0.000 0.843 36 Q CB -0.745 28.010 28.738 0.030 0.000 0.904 36 Q HN 0.371 nan 8.270 nan 0.000 0.420 37 A N 0.522 123.327 122.820 -0.026 0.000 1.908 37 A HA -0.169 4.133 4.320 -0.029 0.000 0.218 37 A C 2.324 179.864 177.584 -0.074 0.000 1.181 37 A CA 1.420 53.432 52.037 -0.041 0.000 0.627 37 A CB -0.788 18.192 19.000 -0.033 0.000 0.818 37 A HN 0.398 nan 8.150 nan 0.000 0.445 38 L N -0.933 120.210 121.223 -0.134 0.000 2.093 38 L HA -0.164 4.158 4.340 -0.029 0.000 0.208 38 L C 3.043 179.838 176.870 -0.125 0.000 1.085 38 L CA 1.007 55.740 54.840 -0.178 0.000 0.755 38 L CB -0.426 41.414 42.059 -0.366 0.000 0.904 38 L HN 0.432 nan 8.230 nan 0.000 0.435 39 A N -0.408 122.364 122.820 -0.080 0.000 1.930 39 A HA -0.215 4.088 4.320 -0.029 0.000 0.217 39 A C 2.150 179.703 177.584 -0.051 0.000 1.175 39 A CA 1.459 53.468 52.037 -0.047 0.000 0.627 39 A CB -0.398 18.599 19.000 -0.005 0.000 0.815 39 A HN 0.336 nan 8.150 nan 0.000 0.443 40 E N -0.703 119.470 120.200 -0.045 0.000 2.219 40 E HA -0.170 4.163 4.350 -0.029 0.000 0.198 40 E C 1.717 178.285 176.600 -0.054 0.000 0.998 40 E CA 1.158 57.534 56.400 -0.040 0.000 0.818 40 E CB -0.011 29.670 29.700 -0.031 0.000 0.741 40 E HN 0.435 nan 8.360 nan 0.000 0.477 41 R N -1.894 118.561 120.500 -0.074 0.000 2.397 41 R HA 0.253 4.576 4.340 -0.029 0.000 0.241 41 R C 0.610 176.822 176.300 -0.147 0.000 0.914 41 R CA 0.667 56.710 56.100 -0.096 0.000 1.071 41 R CB 1.000 31.247 30.300 -0.087 0.000 1.116 41 R HN 0.175 nan 8.270 nan 0.000 0.524 42 G N 1.184 109.906 108.800 -0.131 0.000 2.176 42 G HA2 -0.271 3.672 3.960 -0.029 0.000 0.252 42 G HA3 -0.271 3.672 3.960 -0.029 0.000 0.252 42 G C -0.052 174.723 174.900 -0.208 0.000 1.024 42 G CA 0.245 45.253 45.100 -0.153 0.000 0.755 42 G HN 0.274 nan 8.290 nan 0.000 0.507 43 I N 0.838 121.298 120.570 -0.183 0.000 2.325 43 I HA 0.599 4.752 4.170 -0.029 0.000 0.291 43 I C 0.859 176.914 176.117 -0.103 0.000 1.019 43 I CA -0.424 60.776 61.300 -0.166 0.000 1.302 43 I CB 1.506 39.434 38.000 -0.121 0.000 1.401 43 I HN 0.257 nan 8.210 nan 0.000 0.485 44 A N 6.440 129.239 122.820 -0.036 0.000 2.316 44 A HA 0.659 4.962 4.320 -0.029 0.000 0.284 44 A C -0.210 177.385 177.584 0.019 0.000 1.115 44 A CA -0.426 51.617 52.037 0.010 0.000 0.812 44 A CB 0.804 19.839 19.000 0.057 0.000 1.064 44 A HN 0.511 nan 8.150 nan 0.000 0.489 45 V N 2.538 122.455 119.914 0.004 0.000 2.427 45 V HA 0.180 4.283 4.120 -0.029 0.000 0.286 45 V C 0.729 176.880 176.094 0.095 0.000 1.034 45 V CA -0.130 62.181 62.300 0.017 0.000 0.893 45 V CB 1.422 33.172 31.823 -0.121 0.000 0.982 45 V HN 1.142 nan 8.190 nan 0.000 0.452 46 D N 3.641 124.089 120.400 0.080 0.000 2.188 46 D HA 0.147 4.769 4.640 -0.029 0.000 0.239 46 D C 0.684 177.000 176.300 0.028 0.000 1.059 46 D CA 1.058 55.066 54.000 0.013 0.000 0.931 46 D CB 0.191 40.889 40.800 -0.171 0.000 1.011 46 D HN 0.465 nan 8.370 nan 0.000 0.424 47 M N -0.052 119.550 119.600 0.003 0.000 2.528 47 M HA 0.468 4.931 4.480 -0.029 0.000 0.318 47 M C -0.903 175.466 176.300 0.115 0.000 1.195 47 M CA -0.995 54.328 55.300 0.038 0.000 1.000 47 M CB 2.571 35.166 32.600 -0.008 0.000 1.615 47 M HN 0.108 nan 8.290 nan 0.000 0.469 48 I N 2.309 122.951 120.570 0.120 0.000 2.680 48 I HA 0.502 4.655 4.170 -0.029 0.000 0.291 48 I C -1.499 174.686 176.117 0.112 0.000 1.244 48 I CA -0.573 60.833 61.300 0.177 0.000 1.042 48 I CB 1.716 39.872 38.000 0.259 0.000 1.277 48 I HN 0.701 nan 8.210 nan 0.000 0.423 49 I N 4.128 124.759 120.570 0.102 0.000 3.264 49 I HA 0.799 4.952 4.170 -0.029 0.000 0.309 49 I C -0.893 175.268 176.117 0.073 0.000 1.099 49 I CA -0.407 60.931 61.300 0.062 0.000 0.989 49 I CB 1.748 39.763 38.000 0.024 0.000 1.250 49 I HN 0.631 nan 8.210 nan 0.000 0.478 50 Q N -0.147 119.681 119.800 0.047 0.000 2.482 50 Q HA 0.586 4.908 4.340 -0.029 0.000 0.286 50 Q C -0.750 175.266 176.000 0.026 0.000 1.007 50 Q CA -0.985 54.846 55.803 0.046 0.000 0.801 50 Q CB 2.209 30.977 28.738 0.049 0.000 1.455 50 Q HN 1.115 nan 8.270 nan 0.000 0.398 51 G N 0.286 109.101 108.800 0.025 0.000 2.441 51 G HA2 0.323 4.265 3.960 -0.029 0.000 0.243 51 G HA3 0.323 4.265 3.960 -0.029 0.000 0.243 51 G C -0.126 174.782 174.900 0.013 0.000 1.281 51 G CA -0.291 44.818 45.100 0.015 0.000 0.854 51 G HN 0.295 nan 8.290 nan 0.000 0.560 52 V N 4.249 124.168 119.914 0.008 0.000 2.637 52 V HA 0.063 4.165 4.120 -0.029 0.000 0.296 52 V C -0.860 175.238 176.094 0.007 0.000 1.046 52 V CA -0.805 61.499 62.300 0.007 0.000 1.066 52 V CB 1.473 33.298 31.823 0.003 0.000 0.968 52 V HN 0.650 nan 8.190 nan 0.000 0.483 53 P HA -0.091 nan 4.420 nan 0.000 0.223 53 P C 0.934 178.238 177.300 0.006 0.000 1.140 53 P CA 1.172 64.276 63.100 0.007 0.000 0.783 53 P CB 0.134 31.838 31.700 0.006 0.000 0.759 54 G N -2.004 106.799 108.800 0.005 0.000 4.420 54 G HA2 0.449 4.392 3.960 -0.029 0.000 0.299 54 G HA3 0.449 4.392 3.960 -0.029 0.000 0.299 54 G C 0.175 175.077 174.900 0.004 0.000 1.343 54 G CA 0.379 45.482 45.100 0.004 0.000 1.272 54 G HN 0.597 nan 8.290 nan 0.000 0.610 59 R N 2.620 123.125 120.500 0.009 0.000 2.549 59 R HA 0.289 4.611 4.340 -0.029 0.000 0.291 59 R C -0.578 175.730 176.300 0.014 0.000 1.164 59 R CA -0.511 55.596 56.100 0.012 0.000 0.973 59 R CB 1.068 31.374 30.300 0.010 0.000 1.210 59 R HN 0.582 nan 8.270 nan 0.000 0.422 60 Q N 2.370 122.182 119.800 0.019 0.000 2.523 60 Q HA -0.077 4.246 4.340 -0.029 0.000 0.283 60 Q C -0.803 175.212 176.000 0.025 0.000 1.140 60 Q CA 1.117 56.935 55.803 0.025 0.000 0.981 60 Q CB 0.891 29.649 28.738 0.034 0.000 1.310 60 Q HN 0.752 nan 8.270 nan 0.000 0.483 61 Q N 0.486 120.303 119.800 0.028 0.000 2.327 61 Q HA 0.598 4.920 4.340 -0.029 0.000 0.265 61 Q C -1.220 174.803 176.000 0.039 0.000 0.993 61 Q CA -0.599 55.220 55.803 0.027 0.000 0.885 61 Q CB 1.393 30.137 28.738 0.010 0.000 1.379 61 Q HN 0.618 nan 8.270 nan 0.000 0.408 62 M N 0.527 120.158 119.600 0.053 0.000 2.550 62 M HA 0.984 5.447 4.480 -0.029 0.000 0.292 62 M C -1.806 174.513 176.300 0.031 0.000 1.221 62 M CA -0.812 54.538 55.300 0.082 0.000 0.873 62 M CB 2.686 35.386 32.600 0.166 0.000 1.727 62 M HN 0.725 nan 8.290 nan 0.000 0.459 63 A N 2.498 125.333 122.820 0.026 0.000 2.398 63 A HA 0.885 5.188 4.320 -0.029 0.000 0.301 63 A C -1.461 176.123 177.584 -0.001 0.000 1.041 63 A CA -0.636 51.326 52.037 -0.124 0.000 0.711 63 A CB 0.978 19.911 19.000 -0.112 0.000 1.240 63 A HN 0.940 nan 8.150 nan 0.000 0.420 64 F N -0.111 119.844 119.950 0.009 0.000 2.611 64 F HA 0.894 5.422 4.527 0.002 0.000 0.324 64 F C 0.211 176.009 175.800 -0.003 0.000 1.061 64 F CA -0.680 57.325 58.000 0.008 0.000 0.954 64 F CB 1.502 40.497 39.000 -0.008 0.000 1.301 64 F HN 0.513 nan 8.300 nan 0.000 0.482 65 T N -0.294 114.399 114.554 0.232 0.000 2.855 65 T HA 0.764 5.096 4.350 -0.029 0.000 0.281 65 T C -1.191 173.650 174.700 0.234 0.000 1.007 65 T CA -0.801 61.389 62.100 0.150 0.000 1.009 65 T CB 1.646 70.526 68.868 0.021 0.000 0.983 65 T HN 0.980 nan 8.240 nan 0.000 0.455 66 V N 1.168 121.246 119.914 0.272 0.000 3.130 66 V HA 0.538 4.641 4.120 -0.029 0.000 0.310 66 V C -0.722 175.571 176.094 0.332 0.000 1.158 66 V CA -1.320 61.166 62.300 0.310 0.000 1.029 66 V CB 2.281 34.263 31.823 0.265 0.000 1.057 66 V HN 1.036 nan 8.190 nan 0.000 0.436 67 K N 2.326 122.886 120.400 0.267 0.000 2.489 67 K HA 0.079 4.381 4.320 -0.029 0.000 0.278 67 K C 0.894 177.460 176.600 -0.056 0.000 1.000 67 K CA 0.203 56.485 56.287 -0.008 0.000 1.012 67 K CB 0.539 33.012 32.500 -0.045 0.000 0.903 67 K HN 0.533 nan 8.250 nan 0.000 0.485 68 K N 1.725 122.041 120.400 -0.140 0.000 2.103 68 K HA -0.181 4.121 4.320 -0.029 0.000 0.207 68 K C 0.957 177.455 176.600 -0.170 0.000 1.048 68 K CA 1.582 57.801 56.287 -0.113 0.000 0.930 68 K CB 0.115 32.545 32.500 -0.116 0.000 0.716 68 K HN 0.561 nan 8.250 nan 0.000 0.444 69 D N -0.435 119.747 120.400 -0.363 0.000 2.310 69 D HA -0.127 4.496 4.640 -0.029 0.000 0.212 69 D C 0.861 176.918 176.300 -0.405 0.000 0.965 69 D CA 1.093 54.801 54.000 -0.488 0.000 0.879 69 D CB 0.104 40.410 40.800 -0.823 0.000 0.921 69 D HN 0.312 nan 8.370 nan 0.000 0.510 70 F N -0.089 119.861 119.950 -0.000 0.000 2.688 70 F HA 0.336 4.842 4.527 -0.035 0.000 0.310 70 F C 2.071 177.883 175.800 0.020 0.000 1.098 70 F CA -0.632 57.373 58.000 0.008 0.000 1.228 70 F CB 0.464 39.470 39.000 0.010 0.000 1.042 70 F HN -0.166 nan 8.300 nan 0.000 0.557 71 A N 0.304 123.204 122.820 0.134 0.000 1.930 71 A HA -0.220 4.082 4.320 -0.029 0.000 0.217 71 A C 2.142 179.777 177.584 0.086 0.000 1.175 71 A CA 1.732 53.830 52.037 0.102 0.000 0.627 71 A CB -0.410 18.620 19.000 0.051 0.000 0.815 71 A HN 0.343 nan 8.150 nan 0.000 0.443 72 Q N 0.150 119.994 119.800 0.073 0.000 2.046 72 Q HA -0.150 4.173 4.340 -0.029 0.000 0.200 72 Q C 1.945 177.985 176.000 0.067 0.000 0.975 72 Q CA 2.185 58.022 55.803 0.057 0.000 0.836 72 Q CB -0.401 28.363 28.738 0.043 0.000 0.896 72 Q HN 0.734 nan 8.270 nan 0.000 0.428 73 E N -0.888 119.368 120.200 0.094 0.000 2.077 73 E HA -0.201 4.132 4.350 -0.029 0.000 0.193 73 E C 1.689 178.323 176.600 0.056 0.000 0.989 73 E CA 1.071 57.516 56.400 0.075 0.000 0.800 73 E CB -0.216 29.542 29.700 0.096 0.000 0.746 73 E HN 0.456 nan 8.360 nan 0.000 0.452 74 A N 0.933 123.800 122.820 0.080 0.000 1.930 74 A HA -0.125 4.178 4.320 -0.029 0.000 0.217 74 A C 2.170 179.799 177.584 0.074 0.000 1.175 74 A CA 0.830 52.909 52.037 0.071 0.000 0.627 74 A CB -0.532 18.538 19.000 0.118 0.000 0.815 74 A HN 0.292 nan 8.150 nan 0.000 0.443 75 L N -0.617 120.649 121.223 0.071 0.000 1.970 75 L HA -0.241 4.082 4.340 -0.029 0.000 0.212 75 L C 2.638 179.531 176.870 0.039 0.000 1.071 75 L CA 1.955 56.827 54.840 0.053 0.000 0.751 75 L CB -0.610 41.471 42.059 0.037 0.000 0.889 75 L HN 0.475 nan 8.230 nan 0.000 0.432 76 E N -0.195 120.024 120.200 0.033 0.000 2.171 76 E HA -0.259 4.074 4.350 -0.029 0.000 0.197 76 E C 2.159 178.770 176.600 0.018 0.000 0.997 76 E CA 1.130 57.544 56.400 0.023 0.000 0.810 76 E CB -0.202 29.511 29.700 0.021 0.000 0.738 76 E HN 0.538 nan 8.360 nan 0.000 0.467 77 A N 0.846 123.676 122.820 0.017 0.000 1.930 77 A HA -0.109 4.194 4.320 -0.029 0.000 0.217 77 A C 2.060 179.651 177.584 0.011 0.000 1.175 77 A CA 0.958 52.998 52.037 0.005 0.000 0.627 77 A CB -0.320 18.674 19.000 -0.011 0.000 0.815 77 A HN 0.156 nan 8.150 nan 0.000 0.443 78 L N -0.801 120.439 121.223 0.029 0.000 2.558 78 L HA -0.000 4.322 4.340 -0.029 0.000 0.225 78 L C 2.122 179.011 176.870 0.032 0.000 1.128 78 L CA 0.234 55.097 54.840 0.039 0.000 0.868 78 L CB -0.275 41.831 42.059 0.079 0.000 1.006 78 L HN 0.461 nan 8.230 nan 0.000 0.454 79 E N 0.724 120.939 120.200 0.024 0.000 2.031 79 E HA -0.202 4.131 4.350 -0.029 0.000 0.193 79 E C -0.619 175.991 176.600 0.016 0.000 0.994 79 E CA 1.227 57.638 56.400 0.019 0.000 0.800 79 E CB -0.857 28.852 29.700 0.015 0.000 0.752 79 E HN 0.400 nan 8.360 nan 0.000 0.447 80 P HA -0.139 nan 4.420 nan 0.000 0.218 80 P C 1.280 178.588 177.300 0.014 0.000 1.148 80 P CA 1.026 64.132 63.100 0.011 0.000 0.822 80 P CB 0.095 31.799 31.700 0.008 0.000 0.784 81 V N -1.009 118.916 119.914 0.018 0.000 2.649 81 V HA -0.121 3.982 4.120 -0.029 0.000 0.248 81 V C 2.422 178.532 176.094 0.027 0.000 1.054 81 V CA 1.118 63.432 62.300 0.023 0.000 1.073 81 V CB -1.050 30.789 31.823 0.028 0.000 0.699 81 V HN 0.074 nan 8.190 nan 0.000 0.463 82 L N 0.351 121.590 121.223 0.027 0.000 2.046 82 L HA -0.167 4.155 4.340 -0.029 0.000 0.208 82 L C 2.784 179.666 176.870 0.019 0.000 1.077 82 L CA 1.667 56.522 54.840 0.025 0.000 0.747 82 L CB -0.721 41.351 42.059 0.022 0.000 0.896 82 L HN 0.390 nan 8.230 nan 0.000 0.432 83 A N -0.260 122.569 122.820 0.016 0.000 1.908 83 A HA -0.285 4.018 4.320 -0.029 0.000 0.218 83 A C 2.232 179.824 177.584 0.013 0.000 1.181 83 A CA 2.092 54.136 52.037 0.013 0.000 0.627 83 A CB -0.495 18.512 19.000 0.011 0.000 0.818 83 A HN 0.510 nan 8.150 nan 0.000 0.445 84 E N -0.107 120.101 120.200 0.014 0.000 2.028 84 E HA -0.113 4.219 4.350 -0.029 0.000 0.190 84 E C 1.817 178.426 176.600 0.015 0.000 0.984 84 E CA 1.484 57.893 56.400 0.014 0.000 0.800 84 E CB -0.195 29.513 29.700 0.015 0.000 0.758 84 E HN 0.763 nan 8.360 nan 0.000 0.448 85 I N -3.201 117.381 120.570 0.019 0.000 3.968 85 I HA 0.426 4.579 4.170 -0.029 0.000 0.328 85 I C 0.895 177.024 176.117 0.020 0.000 1.290 85 I CA 0.252 61.565 61.300 0.021 0.000 1.163 85 I CB 0.666 38.682 38.000 0.027 0.000 1.024 85 I HN 0.221 nan 8.210 nan 0.000 0.413 86 G N 1.133 109.944 108.800 0.019 0.000 2.660 86 G HA2 0.277 4.220 3.960 -0.029 0.000 0.215 86 G HA3 0.277 4.220 3.960 -0.029 0.000 0.215 86 G C 0.206 175.117 174.900 0.018 0.000 1.345 86 G CA -0.312 44.798 45.100 0.016 0.000 0.877 86 G HN 1.685 nan 8.290 nan 0.000 0.549 87 G N -1.189 107.620 108.800 0.015 0.000 2.698 87 G HA2 0.388 4.331 3.960 -0.029 0.000 0.225 87 G HA3 0.388 4.331 3.960 -0.029 0.000 0.225 87 G C -0.333 174.572 174.900 0.010 0.000 1.345 87 G CA 1.057 46.165 45.100 0.013 0.000 0.871 87 G HN 1.832 nan 8.290 nan 0.000 0.540 88 E N -0.371 119.832 120.200 0.005 0.000 2.224 88 E HA 0.615 4.948 4.350 -0.029 0.000 0.265 88 E C 0.047 176.642 176.600 -0.008 0.000 0.878 88 E CA -0.404 55.995 56.400 -0.001 0.000 0.759 88 E CB 1.455 31.152 29.700 -0.005 0.000 1.164 88 E HN 1.336 nan 8.360 nan 0.000 0.414 89 A N 5.351 128.166 122.820 -0.008 0.000 2.276 89 A HA 0.494 4.797 4.320 -0.029 0.000 0.300 89 A C -0.650 176.913 177.584 -0.036 0.000 1.235 89 A CA -0.482 51.541 52.037 -0.023 0.000 0.867 89 A CB 0.235 19.233 19.000 -0.004 0.000 1.137 89 A HN 0.701 nan 8.150 nan 0.000 0.527 90 I N 3.606 124.139 120.570 -0.062 0.000 2.418 90 I HA 0.390 4.542 4.170 -0.029 0.000 0.287 90 I C -1.152 174.917 176.117 -0.080 0.000 1.008 90 I CA -1.028 60.237 61.300 -0.058 0.000 1.104 90 I CB 1.463 39.433 38.000 -0.049 0.000 1.264 90 I HN 0.653 nan 8.210 nan 0.000 0.438 91 L N 8.481 129.670 121.223 -0.057 0.000 2.289 91 L HA 0.556 4.878 4.340 -0.029 0.000 0.285 91 L C -0.938 175.907 176.870 -0.042 0.000 1.049 91 L CA 0.052 54.858 54.840 -0.056 0.000 0.804 91 L CB 0.993 43.033 42.059 -0.031 0.000 1.195 91 L HN 0.533 nan 8.230 nan 0.000 0.428 92 R N 5.755 126.229 120.500 -0.044 0.000 2.422 92 R HA 0.373 4.696 4.340 -0.029 0.000 0.307 92 R C -2.034 174.258 176.300 -0.012 0.000 1.004 92 R CA -1.360 54.725 56.100 -0.026 0.000 0.882 92 R CB 1.444 31.727 30.300 -0.027 0.000 1.164 92 R HN 0.483 nan 8.270 nan 0.000 0.489 93 P HA -0.058 nan 4.420 nan 0.000 0.219 93 P C -0.417 176.887 177.300 0.008 0.000 1.154 93 P CA 0.760 63.861 63.100 0.001 0.000 0.826 93 P CB 0.317 32.014 31.700 -0.006 0.000 0.795 94 D N 1.746 122.150 120.400 0.008 0.000 2.671 94 D HA 0.090 4.712 4.640 -0.029 0.000 0.228 94 D C 0.681 176.998 176.300 0.029 0.000 1.102 94 D CA 0.229 54.237 54.000 0.015 0.000 1.044 94 D CB -0.621 40.185 40.800 0.011 0.000 1.113 94 D HN 0.332 nan 8.370 nan 0.000 0.480 95 I N -2.846 117.745 120.570 0.036 0.000 2.797 95 I HA 0.792 4.945 4.170 -0.029 0.000 0.307 95 I C -1.079 175.075 176.117 0.061 0.000 1.033 95 I CA -1.299 60.030 61.300 0.048 0.000 1.071 95 I CB 2.317 40.340 38.000 0.040 0.000 1.255 95 I HN -0.053 nan 8.210 nan 0.000 0.445 96 A N 4.481 127.341 122.820 0.067 0.000 2.350 96 A HA 0.554 4.856 4.320 -0.029 0.000 0.324 96 A C -0.796 176.829 177.584 0.068 0.000 1.118 96 A CA -0.805 51.275 52.037 0.072 0.000 0.783 96 A CB 1.406 20.451 19.000 0.075 0.000 1.236 96 A HN 0.788 nan 8.150 nan 0.000 0.457 97 K N 2.832 123.279 120.400 0.077 0.000 2.347 97 K HA 0.507 4.810 4.320 -0.029 0.000 0.262 97 K C -1.378 175.256 176.600 0.057 0.000 1.052 97 K CA -0.279 56.045 56.287 0.060 0.000 0.946 97 K CB 0.810 33.351 32.500 0.067 0.000 1.220 97 K HN 0.457 nan 8.250 nan 0.000 0.450 98 V N 3.538 123.483 119.914 0.053 0.000 2.406 98 V HA 0.228 4.331 4.120 -0.029 0.000 0.272 98 V C -0.124 175.998 176.094 0.046 0.000 1.043 98 V CA -0.288 62.044 62.300 0.053 0.000 0.915 98 V CB 1.242 33.107 31.823 0.070 0.000 0.988 98 V HN 0.768 nan 8.190 nan 0.000 0.466 99 S N 4.827 120.542 115.700 0.026 0.000 2.751 99 S HA 0.807 5.259 4.470 -0.029 0.000 0.310 99 S C -0.631 173.950 174.600 -0.032 0.000 1.128 99 S CA -0.655 57.550 58.200 0.007 0.000 0.931 99 S CB 2.234 65.435 63.200 0.001 0.000 1.177 99 S HN 0.587 nan 8.310 nan 0.000 0.530 100 I N 1.367 121.896 120.570 -0.068 0.000 2.722 100 I HA 0.481 4.634 4.170 -0.029 0.000 0.292 100 I C -1.386 174.651 176.117 -0.134 0.000 1.267 100 I CA -0.684 60.526 61.300 -0.150 0.000 1.036 100 I CB 1.732 39.577 38.000 -0.260 0.000 1.281 100 I HN 0.582 nan 8.210 nan 0.000 0.423 101 V N 3.119 122.949 119.914 -0.140 0.000 3.158 101 V HA 1.137 5.240 4.120 -0.029 0.000 0.315 101 V C -0.043 175.985 176.094 -0.110 0.000 1.148 101 V CA 0.281 62.521 62.300 -0.100 0.000 1.042 101 V CB 1.243 33.027 31.823 -0.065 0.000 1.101 101 V HN 1.056 nan 8.190 nan 0.000 0.448 102 G N -0.628 108.127 108.800 -0.074 0.000 2.441 102 G HA2 0.427 4.369 3.960 -0.029 0.000 0.222 102 G HA3 0.427 4.369 3.960 -0.029 0.000 0.222 102 G C -1.363 173.513 174.900 -0.040 0.000 1.254 102 G CA 0.159 45.222 45.100 -0.061 0.000 0.959 102 G HN 1.881 nan 8.290 nan 0.000 0.474 103 V N 0.765 120.660 119.914 -0.032 0.000 2.525 103 V HA 0.653 4.756 4.120 -0.029 0.000 0.299 103 V C 0.770 176.854 176.094 -0.016 0.000 1.034 103 V CA 1.243 63.531 62.300 -0.020 0.000 0.863 103 V CB 0.671 32.486 31.823 -0.012 0.000 0.999 103 V HN 2.860 nan 8.190 nan 0.000 0.423 104 G N 5.978 114.770 108.800 -0.014 0.000 2.350 104 G HA2 -0.226 3.717 3.960 -0.029 0.000 0.298 104 G HA3 -0.226 3.717 3.960 -0.029 0.000 0.298 104 G C 0.319 175.212 174.900 -0.012 0.000 1.037 104 G CA 0.746 45.840 45.100 -0.010 0.000 1.074 104 G HN 0.961 nan 8.290 nan 0.000 0.511 105 L N -0.848 120.362 121.223 -0.021 0.000 2.249 105 L HA 0.164 4.487 4.340 -0.029 0.000 0.207 105 L C 3.056 179.913 176.870 -0.021 0.000 1.090 105 L CA 1.178 56.001 54.840 -0.028 0.000 0.802 105 L CB -0.610 41.416 42.059 -0.055 0.000 0.947 105 L HN 0.454 nan 8.230 nan 0.000 0.453 106 A N 0.593 123.405 122.820 -0.012 0.000 1.898 106 A HA -0.152 4.151 4.320 -0.029 0.000 0.216 106 A C 2.216 179.800 177.584 -0.001 0.000 1.181 106 A CA 1.747 53.783 52.037 -0.002 0.000 0.620 106 A CB -0.535 18.469 19.000 0.006 0.000 0.819 106 A HN 0.463 nan 8.150 nan 0.000 0.442 107 S N -0.705 114.994 115.700 -0.001 0.000 2.743 107 S HA 0.212 4.665 4.470 -0.029 0.000 0.230 107 S C 0.025 174.625 174.600 0.000 0.000 0.950 107 S CA 0.284 58.485 58.200 0.001 0.000 0.976 107 S CB -0.430 62.771 63.200 0.001 0.000 0.779 107 S HN 0.250 nan 8.310 nan 0.000 0.487 108 T N 3.269 117.822 114.554 -0.002 0.000 3.226 108 T HA 0.347 4.680 4.350 -0.029 0.000 0.378 108 T C -2.243 172.455 174.700 -0.004 0.000 1.380 108 T CA -1.188 60.913 62.100 0.001 0.000 1.396 108 T CB 1.384 70.257 68.868 0.008 0.000 1.044 108 T HN -0.061 nan 8.240 nan 0.000 0.586 109 P HA -0.206 nan 4.420 nan 0.000 0.220 109 P C 1.516 178.801 177.300 -0.025 0.000 1.155 109 P CA 1.098 64.190 63.100 -0.013 0.000 0.880 109 P CB 0.354 32.052 31.700 -0.004 0.000 0.790 110 E N -0.764 119.427 120.200 -0.015 0.000 2.338 110 E HA -0.090 4.243 4.350 -0.029 0.000 0.197 110 E C 1.638 178.230 176.600 -0.012 0.000 1.007 110 E CA 0.566 56.953 56.400 -0.023 0.000 0.849 110 E CB -0.921 28.767 29.700 -0.020 0.000 0.774 110 E HN -0.012 nan 8.360 nan 0.000 0.506 111 V N 1.116 121.043 119.914 0.022 0.000 2.244 111 V HA -0.137 3.966 4.120 -0.029 0.000 0.244 111 V C -0.745 175.344 176.094 -0.008 0.000 1.042 111 V CA 2.093 64.463 62.300 0.117 0.000 1.006 111 V CB -1.415 30.456 31.823 0.079 0.000 0.641 111 V HN 0.260 nan 8.190 nan 0.000 0.446 112 P HA -0.131 nan 4.420 nan 0.000 0.216 112 P C 1.723 178.473 177.300 -0.918 0.000 1.153 112 P CA 2.035 64.716 63.100 -0.699 0.000 0.848 112 P CB -0.212 31.149 31.700 -0.565 0.000 0.787 113 A N 0.263 122.839 122.820 -0.406 0.000 1.884 113 A HA -0.301 4.001 4.320 -0.029 0.000 0.219 113 A C 2.325 179.831 177.584 -0.130 0.000 1.197 113 A CA 2.528 54.451 52.037 -0.191 0.000 0.637 113 A CB -1.438 17.516 19.000 -0.076 0.000 0.827 113 A HN 0.152 nan 8.150 nan 0.000 0.450 114 K N -1.157 119.174 120.400 -0.114 0.000 2.155 114 K HA -0.031 4.272 4.320 -0.029 0.000 0.203 114 K C 2.148 178.739 176.600 -0.014 0.000 1.052 114 K CA 1.286 57.507 56.287 -0.111 0.000 0.948 114 K CB -0.208 32.126 32.500 -0.277 0.000 0.728 114 K HN 0.572 nan 8.250 nan 0.000 0.448 115 M N 0.002 119.660 119.600 0.097 0.000 2.117 115 M HA -0.167 4.295 4.480 -0.029 0.000 0.262 115 M C 1.039 177.479 176.300 0.233 0.000 1.065 115 M CA 1.655 57.089 55.300 0.224 0.000 1.114 115 M CB -0.018 32.639 32.600 0.096 0.000 1.361 115 M HN 0.063 nan 8.290 nan 0.000 0.408 116 F N 0.350 120.355 119.950 0.092 0.000 2.293 116 F HA -0.056 4.455 4.527 -0.026 0.000 0.297 116 F C 2.641 178.458 175.800 0.027 0.000 1.089 116 F CA 0.713 58.741 58.000 0.046 0.000 1.377 116 F CB -1.442 37.577 39.000 0.031 0.000 1.051 116 F HN 0.219 nan 8.300 nan 0.000 0.511 117 Q N 0.374 120.283 119.800 0.182 0.000 2.079 117 Q HA -0.089 4.234 4.340 -0.029 0.000 0.200 117 Q C 2.545 178.591 176.000 0.077 0.000 0.974 117 Q CA 1.394 57.253 55.803 0.093 0.000 0.840 117 Q CB -0.743 28.018 28.738 0.038 0.000 0.898 117 Q HN 0.378 nan 8.270 nan 0.000 0.430 118 A N 0.395 123.267 122.820 0.086 0.000 1.865 118 A HA -0.165 4.137 4.320 -0.029 0.000 0.217 118 A C 2.427 180.070 177.584 0.098 0.000 1.191 118 A CA 1.867 53.955 52.037 0.086 0.000 0.623 118 A CB -0.870 18.202 19.000 0.121 0.000 0.826 118 A HN 0.217 nan 8.150 nan 0.000 0.444 119 V N -0.099 119.891 119.914 0.127 0.000 2.332 119 V HA -0.272 3.830 4.120 -0.029 0.000 0.248 119 V C 3.062 179.177 176.094 0.035 0.000 1.055 119 V CA 2.028 64.382 62.300 0.091 0.000 1.038 119 V CB -1.347 30.536 31.823 0.101 0.000 0.651 119 V HN 0.642 nan 8.190 nan 0.000 0.450 120 A N 0.229 123.071 122.820 0.036 0.000 1.940 120 A HA -0.231 4.071 4.320 -0.029 0.000 0.219 120 A C 2.437 180.022 177.584 0.001 0.000 1.176 120 A CA 2.171 54.207 52.037 -0.002 0.000 0.631 120 A CB -0.811 18.198 19.000 0.016 0.000 0.814 120 A HN 0.571 nan 8.150 nan 0.000 0.446 121 S N -0.070 115.646 115.700 0.026 0.000 2.413 121 S HA -0.232 4.220 4.470 -0.029 0.000 0.237 121 S C 1.983 176.610 174.600 0.044 0.000 1.044 121 S CA 2.046 60.265 58.200 0.032 0.000 1.024 121 S CB -0.961 62.261 63.200 0.037 0.000 0.829 121 S HN 0.942 nan 8.310 nan 0.000 0.475 122 T N -1.874 112.712 114.554 0.054 0.000 3.067 122 T HA 0.381 4.713 4.350 -0.029 0.000 0.261 122 T C 1.533 176.305 174.700 0.120 0.000 1.110 122 T CA 0.963 63.131 62.100 0.113 0.000 1.113 122 T CB -0.153 68.815 68.868 0.167 0.000 0.917 122 T HN 0.776 nan 8.240 nan 0.000 0.499 123 G N 1.085 109.873 108.800 -0.020 0.000 2.141 123 G HA2 0.013 3.956 3.960 -0.029 0.000 0.242 123 G HA3 0.013 3.956 3.960 -0.029 0.000 0.242 123 G C 0.182 174.793 174.900 -0.481 0.000 0.982 123 G CA -0.119 44.923 45.100 -0.097 0.000 0.662 123 G HN 1.196 nan 8.290 nan 0.000 0.527 124 A N -0.100 122.316 122.820 -0.673 0.000 2.362 124 A HA 0.652 4.954 4.320 -0.029 0.000 0.276 124 A C 0.313 177.629 177.584 -0.447 0.000 1.153 124 A CA 0.148 51.589 52.037 -0.993 0.000 0.813 124 A CB 0.346 18.961 19.000 -0.641 0.000 1.081 124 A HN 0.638 nan 8.150 nan 0.000 0.507 125 N N 2.127 120.606 118.700 -0.368 0.000 2.430 125 N HA 0.266 4.988 4.740 -0.029 0.000 0.265 125 N C -0.523 174.895 175.510 -0.154 0.000 1.100 125 N CA -0.116 52.816 53.050 -0.196 0.000 0.961 125 N CB 0.152 38.559 38.487 -0.133 0.000 1.075 125 N HN 0.547 nan 8.380 nan 0.000 0.478 126 I N 3.417 123.899 120.570 -0.146 0.000 2.483 126 I HA -0.025 4.128 4.170 -0.029 0.000 0.291 126 I C 1.186 177.227 176.117 -0.126 0.000 1.112 126 I CA 0.272 61.483 61.300 -0.148 0.000 1.350 126 I CB 0.424 38.293 38.000 -0.220 0.000 1.419 126 I HN 0.664 nan 8.210 nan 0.000 0.523 127 E N 5.445 125.589 120.200 -0.094 0.000 2.230 127 E HA 0.107 4.439 4.350 -0.029 0.000 0.192 127 E C 0.010 176.567 176.600 -0.072 0.000 0.987 127 E CA 0.822 57.180 56.400 -0.071 0.000 0.841 127 E CB 0.344 30.015 29.700 -0.048 0.000 0.783 127 E HN 0.578 nan 8.360 nan 0.000 0.481 128 M N 0.391 119.942 119.600 -0.081 0.000 2.520 128 M HA 0.432 4.895 4.480 -0.029 0.000 0.280 128 M C -1.578 174.667 176.300 -0.092 0.000 1.232 128 M CA -0.420 54.839 55.300 -0.070 0.000 0.892 128 M CB 3.030 35.608 32.600 -0.038 0.000 1.728 128 M HN -0.159 nan 8.290 nan 0.000 0.475 129 I N 1.226 121.751 120.570 -0.075 0.000 2.619 129 I HA 0.831 4.984 4.170 -0.029 0.000 0.292 129 I C -0.812 175.308 176.117 0.004 0.000 1.100 129 I CA -0.704 60.561 61.300 -0.058 0.000 1.043 129 I CB 2.207 40.138 38.000 -0.117 0.000 1.239 129 I HN 0.753 nan 8.210 nan 0.000 0.420 130 A N 3.574 126.415 122.820 0.035 0.000 2.386 130 A HA 0.946 5.249 4.320 -0.029 0.000 0.311 130 A C -0.762 176.860 177.584 0.062 0.000 1.068 130 A CA -0.523 51.538 52.037 0.040 0.000 0.743 130 A CB 1.661 20.674 19.000 0.023 0.000 1.258 130 A HN 0.613 nan 8.150 nan 0.000 0.429 131 T N 1.326 115.911 114.554 0.052 0.000 2.881 131 T HA 0.716 5.048 4.350 -0.029 0.000 0.290 131 T C -0.144 174.572 174.700 0.028 0.000 1.000 131 T CA -0.217 61.914 62.100 0.051 0.000 0.978 131 T CB 1.392 70.298 68.868 0.064 0.000 0.997 131 T HN 1.328 nan 8.240 nan 0.000 0.443 132 S N 1.303 117.013 115.700 0.017 0.000 2.732 132 S HA 0.540 4.992 4.470 -0.029 0.000 0.293 132 S C 0.456 175.056 174.600 0.000 0.000 1.159 132 S CA -0.851 57.353 58.200 0.007 0.000 0.847 132 S CB 1.601 64.804 63.200 0.004 0.000 1.169 132 S HN 0.404 nan 8.310 nan 0.000 0.501 133 E N 0.313 120.511 120.200 -0.003 0.000 2.268 133 E HA -0.039 4.294 4.350 -0.029 0.000 0.195 133 E C 1.712 178.302 176.600 -0.015 0.000 0.995 133 E CA 1.512 57.907 56.400 -0.008 0.000 0.836 133 E CB -0.217 29.479 29.700 -0.006 0.000 0.763 133 E HN 0.669 nan 8.360 nan 0.000 0.491 134 V N -2.579 117.325 119.914 -0.016 0.000 3.605 134 V HA 0.378 4.480 4.120 -0.029 0.000 0.284 134 V C 0.742 176.817 176.094 -0.032 0.000 1.386 134 V CA -0.339 61.947 62.300 -0.023 0.000 1.053 134 V CB 0.264 32.077 31.823 -0.016 0.000 0.857 134 V HN -0.058 nan 8.190 nan 0.000 0.436 135 R N 0.261 120.746 120.500 -0.026 0.000 2.536 135 R HA 0.617 4.940 4.340 -0.029 0.000 0.269 135 R C -2.421 173.872 176.300 -0.011 0.000 1.113 135 R CA -0.650 55.434 56.100 -0.026 0.000 0.948 135 R CB 2.220 32.512 30.300 -0.014 0.000 1.237 135 R HN 0.243 nan 8.270 nan 0.000 0.441 136 I N 2.885 123.447 120.570 -0.013 0.000 2.466 136 I HA 0.277 4.430 4.170 -0.029 0.000 0.279 136 I C -0.531 175.622 176.117 0.060 0.000 1.033 136 I CA -0.081 61.240 61.300 0.036 0.000 1.123 136 I CB 1.869 39.885 38.000 0.026 0.000 1.237 136 I HN 0.416 nan 8.210 nan 0.000 0.460 137 S N 4.891 120.628 115.700 0.062 0.000 2.565 137 S HA 0.849 5.302 4.470 -0.029 0.000 0.290 137 S C -0.061 174.578 174.600 0.065 0.000 1.150 137 S CA -0.770 57.460 58.200 0.050 0.000 1.058 137 S CB 2.006 65.216 63.200 0.016 0.000 1.032 137 S HN 0.427 nan 8.310 nan 0.000 0.510 138 V N -0.181 119.766 119.914 0.054 0.000 3.001 138 V HA 0.691 4.793 4.120 -0.029 0.000 0.314 138 V C -0.985 175.109 176.094 -0.000 0.000 1.099 138 V CA -0.999 61.309 62.300 0.013 0.000 0.989 138 V CB 1.402 33.234 31.823 0.015 0.000 1.040 138 V HN 0.682 nan 8.190 nan 0.000 0.434 139 I N 4.083 124.638 120.570 -0.025 0.000 2.404 139 I HA 0.646 4.799 4.170 -0.029 0.000 0.293 139 I C -0.057 176.048 176.117 -0.020 0.000 0.992 139 I CA -0.356 60.937 61.300 -0.013 0.000 1.149 139 I CB 1.315 39.305 38.000 -0.018 0.000 1.315 139 I HN 0.922 nan 8.210 nan 0.000 0.446 140 I N 4.122 124.697 120.570 0.008 0.000 3.264 140 I HA 0.693 4.845 4.170 -0.029 0.000 0.315 140 I C -2.919 173.235 176.117 0.061 0.000 1.154 140 I CA -2.670 58.635 61.300 0.009 0.000 0.962 140 I CB 2.127 40.133 38.000 0.012 0.000 1.265 140 I HN 0.158 nan 8.210 nan 0.000 0.463 141 P HA 0.186 nan 4.420 nan 0.000 0.271 141 P C 0.166 177.582 177.300 0.193 0.000 1.218 141 P CA -0.185 63.019 63.100 0.174 0.000 0.780 141 P CB 1.129 32.996 31.700 0.278 0.000 0.901 142 A N 2.342 125.226 122.820 0.105 0.000 2.067 142 A HA -0.173 4.130 4.320 -0.029 0.000 0.219 142 A C 2.026 179.630 177.584 0.033 0.000 1.158 142 A CA 1.174 53.252 52.037 0.068 0.000 0.661 142 A CB -1.089 17.932 19.000 0.035 0.000 0.801 142 A HN 0.636 nan 8.150 nan 0.000 0.452 143 E N -1.187 119.004 120.200 -0.015 0.000 2.160 143 E HA -0.215 4.118 4.350 -0.029 0.000 0.195 143 E C 0.853 177.300 176.600 -0.256 0.000 0.991 143 E CA 1.287 57.578 56.400 -0.182 0.000 0.810 143 E CB -0.128 29.376 29.700 -0.327 0.000 0.742 143 E HN 0.830 nan 8.360 nan 0.000 0.466 144 Y N -0.905 119.403 120.300 0.014 0.000 2.466 144 Y HA 0.230 4.761 4.550 -0.032 0.000 0.272 144 Y C 1.869 177.785 175.900 0.025 0.000 1.169 144 Y CA 0.244 58.355 58.100 0.019 0.000 1.285 144 Y CB 0.043 38.514 38.460 0.019 0.000 1.078 144 Y HN 0.086 nan 8.280 nan 0.000 0.523 145 A N 0.639 123.542 122.820 0.138 0.000 1.873 145 A HA -0.305 3.997 4.320 -0.029 0.000 0.218 145 A C 2.182 179.818 177.584 0.086 0.000 1.193 145 A CA 2.262 54.360 52.037 0.101 0.000 0.629 145 A CB -0.620 18.420 19.000 0.068 0.000 0.826 145 A HN 0.526 nan 8.150 nan 0.000 0.447 146 E N -0.333 119.905 120.200 0.064 0.000 2.031 146 E HA -0.117 4.216 4.350 -0.029 0.000 0.193 146 E C 2.219 178.863 176.600 0.074 0.000 0.994 146 E CA 1.123 57.557 56.400 0.057 0.000 0.800 146 E CB -0.316 29.404 29.700 0.033 0.000 0.752 146 E HN 0.507 nan 8.360 nan 0.000 0.447 147 A N 1.445 124.315 122.820 0.082 0.000 1.892 147 A HA -0.201 4.102 4.320 -0.029 0.000 0.218 147 A C 2.451 180.103 177.584 0.114 0.000 1.188 147 A CA 2.346 54.442 52.037 0.099 0.000 0.631 147 A CB -1.057 18.018 19.000 0.124 0.000 0.822 147 A HN 0.458 nan 8.150 nan 0.000 0.447 148 A N -0.547 122.353 122.820 0.134 0.000 1.865 148 A HA -0.070 4.233 4.320 -0.029 0.000 0.217 148 A C 2.188 179.842 177.584 0.116 0.000 1.191 148 A CA 1.868 53.979 52.037 0.123 0.000 0.623 148 A CB -0.808 18.265 19.000 0.122 0.000 0.826 148 A HN 0.822 nan 8.150 nan 0.000 0.444 149 L N -0.122 121.165 121.223 0.106 0.000 1.990 149 L HA -0.202 4.121 4.340 -0.029 0.000 0.213 149 L C 2.500 179.451 176.870 0.134 0.000 1.072 149 L CA 2.721 57.623 54.840 0.103 0.000 0.755 149 L CB -0.666 41.441 42.059 0.080 0.000 0.889 149 L HN 0.486 nan 8.230 nan 0.000 0.432 150 R N -0.616 119.959 120.500 0.125 0.000 2.096 150 R HA -0.208 4.115 4.340 -0.029 0.000 0.240 150 R C 2.130 178.508 176.300 0.131 0.000 1.139 150 R CA 1.749 57.927 56.100 0.130 0.000 0.952 150 R CB -0.519 29.832 30.300 0.086 0.000 0.854 150 R HN 0.563 nan 8.270 nan 0.000 0.436 151 A N -0.262 122.627 122.820 0.116 0.000 2.015 151 A HA -0.041 4.262 4.320 -0.029 0.000 0.219 151 A C 2.174 179.846 177.584 0.147 0.000 1.163 151 A CA 1.289 53.389 52.037 0.106 0.000 0.646 151 A CB -0.146 18.908 19.000 0.090 0.000 0.806 151 A HN 0.241 nan 8.150 nan 0.000 0.448 152 V N -0.972 119.058 119.914 0.193 0.000 2.488 152 V HA -0.221 3.881 4.120 -0.029 0.000 0.246 152 V C 2.315 178.632 176.094 0.371 0.000 1.046 152 V CA 1.988 64.455 62.300 0.278 0.000 1.053 152 V CB -0.979 30.969 31.823 0.207 0.000 0.679 152 V HN 0.828 nan 8.190 nan 0.000 0.458 153 H N 0.165 119.329 119.070 0.156 0.000 2.293 153 H HA -0.167 4.371 4.556 -0.029 0.000 0.300 153 H C 2.090 177.498 175.328 0.133 0.000 1.082 153 H CA 1.472 57.601 56.048 0.134 0.000 1.308 153 H CB 0.262 30.072 29.762 0.080 0.000 1.375 153 H HN 0.422 nan 8.280 nan 0.000 0.495 154 Q N -0.035 119.851 119.800 0.143 0.000 2.259 154 Q HA 0.129 4.452 4.340 -0.029 0.000 0.228 154 Q C 0.076 176.087 176.000 0.017 0.000 0.909 154 Q CA 0.267 56.071 55.803 0.000 0.000 0.948 154 Q CB 0.300 29.019 28.738 -0.033 0.000 1.041 154 Q HN 0.541 nan 8.270 nan 0.000 0.445 155 A N -0.436 122.417 122.820 0.056 0.000 2.710 155 A HA 0.329 4.632 4.320 -0.029 0.000 0.212 155 A C -0.449 176.935 177.584 -0.333 0.000 1.358 155 A CA -0.314 51.646 52.037 -0.128 0.000 1.048 155 A CB 0.593 19.502 19.000 -0.152 0.000 1.345 155 A HN 0.323 nan 8.150 nan 0.000 0.583 156 F N -0.506 119.473 119.950 0.049 0.000 2.654 156 F HA 0.702 5.211 4.527 -0.029 0.000 0.334 156 F C 0.655 176.491 175.800 0.059 0.000 1.078 156 F CA 0.157 58.183 58.000 0.043 0.000 0.986 156 F CB 1.171 40.195 39.000 0.041 0.000 1.362 156 F HN 0.152 nan 8.300 nan 0.000 0.498 157 E N 0.000 120.359 120.200 0.266 0.000 2.725 157 E HA 0.000 4.333 4.350 -0.029 0.000 0.291 157 E CA 0.000 56.494 56.400 0.157 0.000 0.976 157 E CB 0.000 29.759 29.700 0.098 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440