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 3exz_1_D DATA FIRST_RESID 15 DATA SEQUENCE GLFLEDLAVG DRFDSARHRV EAAAIKAFAG EFDPQPFHLD EEAARHSLFG DATA SEQUENCE GLAASGWHTA AITXRLLVTS GLPLAQGIIG AGTELSWPNP TRPGDELHVE DATA SEQUENCE TTVLAITPSK SRPDRAIVTC QSDTLNQRGE VVQRSTAKVV VFRRPL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.741 174.900 -0.265 0.000 0.946 15 G CA 0.000 44.967 45.100 -0.221 0.000 0.502 16 L N 1.417 122.457 121.223 -0.305 0.000 2.334 16 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 16 L C -0.191 176.478 176.870 -0.336 0.000 1.036 16 L CA -0.693 54.036 54.840 -0.186 0.000 0.807 16 L CB 1.132 43.139 42.059 -0.087 0.000 1.231 16 L HN 0.497 nan 8.230 nan 0.000 0.438 17 F N 0.520 120.486 119.950 0.027 0.000 2.572 17 F HA 0.337 4.864 4.527 -0.000 0.000 0.342 17 F C 1.034 176.859 175.800 0.041 0.000 1.064 17 F CA -0.781 57.244 58.000 0.041 0.000 1.008 17 F CB 0.748 39.777 39.000 0.048 0.000 1.303 17 F HN 0.256 nan 8.300 nan 0.000 0.492 18 L N 1.236 122.606 121.223 0.244 0.000 2.064 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 18 L C 1.850 178.788 176.870 0.114 0.000 1.077 18 L CA 2.073 56.992 54.840 0.131 0.000 0.766 18 L CB -0.766 41.348 42.059 0.092 0.000 0.890 18 L HN 0.663 nan 8.230 nan 0.000 0.435 19 E N -0.559 119.719 120.200 0.130 0.000 2.204 19 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 19 E C 1.610 178.269 176.600 0.098 0.000 0.990 19 E CA 1.239 57.695 56.400 0.094 0.000 0.821 19 E CB -0.227 29.519 29.700 0.077 0.000 0.750 19 E HN 0.584 nan 8.360 nan 0.000 0.477 20 D N -0.093 120.385 120.400 0.130 0.000 2.355 20 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 20 D C 0.202 176.576 176.300 0.124 0.000 1.004 20 D CA 0.389 54.464 54.000 0.125 0.000 0.880 20 D CB 0.279 41.166 40.800 0.146 0.000 0.911 20 D HN 0.190 nan 8.370 nan 0.000 0.528 21 L N 0.517 121.808 121.223 0.113 0.000 2.343 21 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 21 L C 0.016 176.933 176.870 0.077 0.000 1.056 21 L CA -0.708 54.202 54.840 0.118 0.000 0.804 21 L CB 1.732 43.857 42.059 0.110 0.000 1.203 21 L HN -0.190 nan 8.230 nan 0.000 0.440 22 A N 2.070 124.930 122.820 0.066 0.000 2.488 22 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 22 A C -0.784 176.811 177.584 0.018 0.000 1.044 22 A CA -0.540 51.516 52.037 0.032 0.000 0.693 22 A CB 1.459 20.470 19.000 0.019 0.000 1.272 22 A HN 0.320 nan 8.150 nan 0.000 0.402 23 V N 1.916 121.837 119.914 0.010 0.000 2.681 23 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 23 V C 1.663 177.748 176.094 -0.016 0.000 1.077 23 V CA 2.450 64.750 62.300 0.001 0.000 1.224 23 V CB 0.440 32.262 31.823 -0.002 0.000 0.879 23 V HN 2.325 nan 8.190 nan 0.000 0.494 24 G N 3.862 112.646 108.800 -0.026 0.000 2.254 24 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 24 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 24 G C -0.026 174.820 174.900 -0.091 0.000 1.003 24 G CA -0.000 45.071 45.100 -0.048 0.000 0.622 24 G HN 0.686 nan 8.290 nan 0.000 0.507 25 D N 1.008 121.343 120.400 -0.108 0.000 2.487 25 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 25 D C 0.746 176.813 176.300 -0.388 0.000 1.154 25 D CA 0.504 54.353 54.000 -0.253 0.000 0.876 25 D CB 0.562 41.244 40.800 -0.197 0.000 1.161 25 D HN 0.535 nan 8.370 nan 0.000 0.478 26 R N 2.383 122.562 120.500 -0.535 0.000 2.637 26 R HA 0.530 4.870 4.340 -0.000 0.000 0.291 26 R C -1.219 174.653 176.300 -0.713 0.000 0.963 26 R CA -0.630 55.199 56.100 -0.450 0.000 0.901 26 R CB 0.816 30.996 30.300 -0.200 0.000 1.160 26 R HN 0.239 nan 8.270 nan 0.000 0.457 27 F N 1.355 121.309 119.950 0.007 0.000 2.540 27 F HA 0.348 4.875 4.527 -0.000 0.000 0.317 27 F C -0.496 175.318 175.800 0.024 0.000 1.104 27 F CA -0.882 57.124 58.000 0.011 0.000 0.913 27 F CB 2.265 41.267 39.000 0.003 0.000 1.170 27 F HN 0.387 nan 8.300 nan 0.000 0.450 28 D N 0.843 121.367 120.400 0.207 0.000 2.375 28 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 28 D C -0.488 175.899 176.300 0.146 0.000 1.061 28 D CA -0.253 53.843 54.000 0.161 0.000 0.834 28 D CB 1.790 42.660 40.800 0.117 0.000 1.247 28 D HN 0.477 nan 8.370 nan 0.000 0.489 29 S N 0.804 116.590 115.700 0.144 0.000 2.707 29 S HA 0.806 5.276 4.470 -0.000 0.000 0.276 29 S C 0.306 174.970 174.600 0.107 0.000 1.179 29 S CA -0.867 57.397 58.200 0.107 0.000 0.992 29 S CB 1.333 64.585 63.200 0.087 0.000 1.030 29 S HN 0.451 nan 8.310 nan 0.000 0.554 30 A N 0.966 123.834 122.820 0.080 0.000 2.280 30 A HA 0.549 4.869 4.320 -0.000 0.000 0.268 30 A C 0.530 178.176 177.584 0.104 0.000 1.111 30 A CA -0.698 51.381 52.037 0.069 0.000 0.814 30 A CB 0.042 19.075 19.000 0.054 0.000 1.093 30 A HN 0.878 nan 8.150 nan 0.000 0.498 31 R N -0.810 119.744 120.500 0.090 0.000 2.532 31 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 31 R C -0.976 175.412 176.300 0.146 0.000 1.032 31 R CA -0.333 55.836 56.100 0.116 0.000 1.089 31 R CB 0.856 31.193 30.300 0.062 0.000 1.098 31 R HN 0.853 nan 8.270 nan 0.000 0.526 32 H N 0.612 119.703 119.070 0.035 0.000 2.877 32 H HA 0.241 4.797 4.556 -0.000 0.000 0.347 32 H C -1.324 174.008 175.328 0.007 0.000 1.042 32 H CA -0.712 55.345 56.048 0.016 0.000 1.276 32 H CB 1.046 30.811 29.762 0.005 0.000 1.681 32 H HN 0.398 nan 8.280 nan 0.000 0.521 33 R N 4.680 124.873 120.500 -0.511 0.000 2.254 33 R HA 0.463 4.803 4.340 -0.000 0.000 0.318 33 R C -1.208 174.853 176.300 -0.398 0.000 1.031 33 R CA -0.684 55.221 56.100 -0.324 0.000 0.905 33 R CB 0.685 30.870 30.300 -0.191 0.000 1.050 33 R HN 0.397 nan 8.270 nan 0.000 0.456 34 V N 5.197 125.006 119.914 -0.174 0.000 2.385 34 V HA 0.215 4.335 4.120 -0.000 0.000 0.269 34 V C 0.021 176.090 176.094 -0.043 0.000 1.043 34 V CA -0.412 61.838 62.300 -0.083 0.000 0.906 34 V CB 1.116 32.898 31.823 -0.068 0.000 0.995 34 V HN 0.765 nan 8.190 nan 0.000 0.467 35 E N 2.803 123.001 120.200 -0.004 0.000 2.212 35 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 35 E C 1.053 177.679 176.600 0.044 0.000 0.956 35 E CA -0.274 56.133 56.400 0.012 0.000 0.825 35 E CB 2.133 31.840 29.700 0.010 0.000 1.167 35 E HN 0.576 nan 8.360 nan 0.000 0.400 36 A N 2.254 125.095 122.820 0.035 0.000 1.917 36 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 36 A C 2.037 179.655 177.584 0.058 0.000 1.182 36 A CA 2.474 54.538 52.037 0.045 0.000 0.633 36 A CB -0.620 18.399 19.000 0.032 0.000 0.819 36 A HN 0.651 nan 8.150 nan 0.000 0.448 37 A N -0.414 122.436 122.820 0.050 0.000 1.933 37 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 37 A C 2.473 180.102 177.584 0.075 0.000 1.175 37 A CA 2.082 54.149 52.037 0.051 0.000 0.628 37 A CB -0.895 18.128 19.000 0.038 0.000 0.814 37 A HN 1.086 nan 8.150 nan 0.000 0.444 38 A N -0.244 122.640 122.820 0.107 0.000 1.929 38 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 38 A C 2.088 179.806 177.584 0.222 0.000 1.176 38 A CA 1.275 53.414 52.037 0.170 0.000 0.628 38 A CB -0.528 18.606 19.000 0.224 0.000 0.816 38 A HN 0.475 nan 8.150 nan 0.000 0.444 39 I N -0.451 120.251 120.570 0.221 0.000 2.208 39 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 39 I C 2.444 178.653 176.117 0.153 0.000 1.097 39 I CA 1.738 63.184 61.300 0.242 0.000 1.363 39 I CB -0.190 37.900 38.000 0.151 0.000 1.051 39 I HN 0.298 nan 8.210 nan 0.000 0.413 40 K N 0.592 121.053 120.400 0.102 0.000 2.103 40 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 40 K C 2.234 178.855 176.600 0.034 0.000 1.052 40 K CA 1.267 57.592 56.287 0.064 0.000 0.945 40 K CB -0.236 32.287 32.500 0.040 0.000 0.722 40 K HN 0.279 nan 8.250 nan 0.000 0.443 41 A N 0.853 123.694 122.820 0.035 0.000 1.902 41 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 41 A C 2.007 179.574 177.584 -0.029 0.000 1.181 41 A CA 1.203 53.239 52.037 -0.002 0.000 0.623 41 A CB -0.648 18.365 19.000 0.021 0.000 0.818 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 F N 0.611 120.446 119.950 -0.192 0.000 2.163 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 42 F C 2.514 178.237 175.800 -0.129 0.000 1.094 42 F CA 1.078 58.928 58.000 -0.249 0.000 1.290 42 F CB -0.221 38.345 39.000 -0.723 0.000 1.017 42 F HN 0.250 nan 8.300 nan 0.000 0.483 43 A N 0.353 123.251 122.820 0.131 0.000 1.902 43 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 43 A C 2.461 180.011 177.584 -0.057 0.000 1.181 43 A CA 1.686 53.776 52.037 0.088 0.000 0.623 43 A CB -1.831 17.246 19.000 0.128 0.000 0.818 43 A HN 0.490 nan 8.150 nan 0.000 0.443 44 G N -0.654 108.093 108.800 -0.088 0.000 2.450 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 44 G C 1.484 176.235 174.900 -0.249 0.000 1.130 44 G CA 1.254 46.272 45.100 -0.136 0.000 0.760 44 G HN 0.694 nan 8.290 nan 0.000 0.557 45 E N -1.220 118.744 120.200 -0.393 0.000 2.122 45 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 45 E C 1.283 177.299 176.600 -0.973 0.000 0.977 45 E CA 0.539 56.504 56.400 -0.726 0.000 0.820 45 E CB 0.029 29.180 29.700 -0.915 0.000 0.770 45 E HN 0.437 nan 8.360 nan 0.000 0.462 46 F N -0.860 118.822 119.950 -0.447 0.000 2.880 46 F HA 0.297 4.824 4.527 -0.000 0.000 0.346 46 F C 0.130 175.825 175.800 -0.175 0.000 1.054 46 F CA -0.430 57.343 58.000 -0.378 0.000 1.151 46 F CB 1.279 39.902 39.000 -0.628 0.000 1.066 46 F HN -0.142 nan 8.300 nan 0.000 0.566 47 D N 1.073 121.510 120.400 0.061 0.000 2.735 47 D HA 0.213 4.853 4.640 -0.000 0.000 0.291 47 D C -2.680 173.672 176.300 0.087 0.000 1.205 47 D CA -1.660 52.427 54.000 0.144 0.000 0.777 47 D CB 1.025 41.987 40.800 0.271 0.000 1.234 47 D HN -0.112 nan 8.370 nan 0.000 0.520 48 P HA 0.073 nan 4.420 nan 0.000 0.231 48 P C -0.409 176.836 177.300 -0.091 0.000 1.756 48 P CA 0.112 63.184 63.100 -0.047 0.000 0.990 48 P CB -0.130 31.527 31.700 -0.071 0.000 1.973 49 Q N 1.244 120.957 119.800 -0.145 0.000 2.306 49 Q HA 0.282 4.622 4.340 -0.000 0.000 0.265 49 Q C -1.809 173.869 176.000 -0.537 0.000 1.022 49 Q CA -2.269 53.287 55.803 -0.412 0.000 0.853 49 Q CB 1.594 29.922 28.738 -0.683 0.000 1.327 49 Q HN 0.004 nan 8.270 nan 0.000 0.449 50 P HA -0.229 nan 4.420 nan 0.000 0.216 50 P C 0.656 177.781 177.300 -0.291 0.000 1.157 50 P CA 1.670 64.579 63.100 -0.318 0.000 0.880 50 P CB -0.024 31.564 31.700 -0.187 0.000 0.791 51 F N -3.385 116.468 119.950 -0.162 0.000 2.699 51 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 51 F C 1.550 177.112 175.800 -0.396 0.000 1.154 51 F CA 0.817 58.668 58.000 -0.248 0.000 1.457 51 F CB -1.629 37.252 39.000 -0.198 0.000 1.106 51 F HN 0.141 nan 8.300 nan 0.000 0.585 52 H N -0.715 118.286 119.070 -0.116 0.000 2.755 52 H HA 0.381 4.937 4.556 -0.000 0.000 0.273 52 H C 1.404 176.702 175.328 -0.051 0.000 1.055 52 H CA -0.003 56.004 56.048 -0.067 0.000 1.191 52 H CB 0.515 30.247 29.762 -0.050 0.000 1.536 52 H HN 0.297 nan 8.280 nan 0.000 0.529 53 L N -0.625 120.597 121.223 -0.001 0.000 2.685 53 L HA 0.219 4.559 4.340 -0.000 0.000 0.235 53 L C -0.363 176.504 176.870 -0.005 0.000 1.070 53 L CA 0.116 54.954 54.840 -0.004 0.000 0.888 53 L CB 0.987 43.019 42.059 -0.045 0.000 1.203 53 L HN 0.071 nan 8.230 nan 0.000 0.499 54 D N -0.860 119.534 120.400 -0.009 0.000 2.936 54 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 54 D C 0.545 176.857 176.300 0.020 0.000 1.248 54 D CA -0.246 53.756 54.000 0.003 0.000 0.903 54 D CB 1.925 42.720 40.800 -0.008 0.000 1.544 54 D HN -0.074 nan 8.370 nan 0.000 0.543 55 E N 2.739 122.954 120.200 0.025 0.000 2.085 55 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 55 E C 1.315 177.938 176.600 0.039 0.000 0.994 55 E CA 1.737 58.157 56.400 0.034 0.000 0.801 55 E CB 0.108 29.825 29.700 0.029 0.000 0.743 55 E HN 0.679 nan 8.360 nan 0.000 0.453 56 E N -0.808 119.410 120.200 0.031 0.000 2.072 56 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 56 E C 1.894 178.519 176.600 0.042 0.000 0.985 56 E CA 1.023 57.442 56.400 0.032 0.000 0.801 56 E CB -0.245 29.468 29.700 0.023 0.000 0.750 56 E HN 0.343 nan 8.360 nan 0.000 0.452 57 A N 0.884 123.730 122.820 0.042 0.000 1.969 57 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 57 A C 2.317 179.965 177.584 0.107 0.000 1.169 57 A CA 1.453 53.526 52.037 0.059 0.000 0.635 57 A CB -0.549 18.472 19.000 0.035 0.000 0.810 57 A HN 0.385 nan 8.150 nan 0.000 0.445 58 A N -0.094 122.789 122.820 0.106 0.000 1.969 58 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 58 A C 2.206 179.870 177.584 0.133 0.000 1.169 58 A CA 1.390 53.521 52.037 0.156 0.000 0.635 58 A CB -0.417 18.648 19.000 0.109 0.000 0.810 58 A HN 0.541 nan 8.150 nan 0.000 0.445 59 R N -1.617 118.936 120.500 0.088 0.000 2.081 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 59 R C 2.311 178.649 176.300 0.063 0.000 1.131 59 R CA 1.615 57.756 56.100 0.068 0.000 0.960 59 R CB -0.882 29.447 30.300 0.048 0.000 0.856 59 R HN 0.819 nan 8.270 nan 0.000 0.436 60 H N 0.367 119.477 119.070 0.067 0.000 2.546 60 H HA 0.147 4.703 4.556 -0.000 0.000 0.277 60 H C 1.344 176.710 175.328 0.062 0.000 1.004 60 H CA 0.758 56.840 56.048 0.056 0.000 1.231 60 H CB -0.266 29.529 29.762 0.055 0.000 1.382 60 H HN 0.329 nan 8.280 nan 0.000 0.580 61 S N -0.840 114.916 115.700 0.093 0.000 2.686 61 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 61 S C 1.438 176.025 174.600 -0.022 0.000 1.194 61 S CA 0.043 58.285 58.200 0.071 0.000 0.990 61 S CB 0.981 64.287 63.200 0.177 0.000 1.029 61 S HN 0.378 nan 8.310 nan 0.000 0.560 62 L N -0.041 121.086 121.223 -0.160 0.000 2.265 62 L HA 0.172 4.512 4.340 -0.000 0.000 0.215 62 L C 1.594 178.279 176.870 -0.309 0.000 1.117 62 L CA 1.546 56.226 54.840 -0.267 0.000 0.782 62 L CB -0.983 40.829 42.059 -0.411 0.000 0.914 62 L HN 0.750 nan 8.230 nan 0.000 0.441 63 F N 0.151 119.994 119.950 -0.177 0.000 2.325 63 F HA 0.186 4.713 4.527 -0.000 0.000 0.299 63 F C 2.134 177.904 175.800 -0.050 0.000 1.090 63 F CA 1.001 58.932 58.000 -0.115 0.000 1.392 63 F CB -0.667 38.261 39.000 -0.119 0.000 1.053 63 F HN 0.202 nan 8.300 nan 0.000 0.521 64 G N -0.067 108.806 108.800 0.123 0.000 2.148 64 G HA2 0.034 3.994 3.960 -0.000 0.000 0.254 64 G HA3 0.034 3.994 3.960 -0.000 0.000 0.254 64 G C 0.477 175.431 174.900 0.090 0.000 0.981 64 G CA 0.123 45.270 45.100 0.078 0.000 0.670 64 G HN 1.045 nan 8.290 nan 0.000 0.528 65 G N -1.762 107.112 108.800 0.124 0.000 2.339 65 G HA2 0.476 4.436 3.960 -0.000 0.000 0.302 65 G HA3 0.476 4.436 3.960 -0.000 0.000 0.302 65 G C -0.576 174.379 174.900 0.092 0.000 1.425 65 G CA -0.408 44.747 45.100 0.092 0.000 0.899 65 G HN 0.935 nan 8.290 nan 0.000 0.619 66 L N 0.563 121.822 121.223 0.059 0.000 2.578 66 L HA 0.402 4.742 4.340 -0.000 0.000 0.279 66 L C 0.706 177.584 176.870 0.013 0.000 1.227 66 L CA 0.986 55.847 54.840 0.036 0.000 0.900 66 L CB 0.454 42.536 42.059 0.039 0.000 1.144 66 L HN 1.190 nan 8.230 nan 0.000 0.496 67 A N 4.429 127.216 122.820 -0.055 0.000 2.539 67 A HA 0.789 5.109 4.320 -0.000 0.000 0.296 67 A C -0.549 177.018 177.584 -0.029 0.000 1.073 67 A CA -0.240 51.737 52.037 -0.101 0.000 0.700 67 A CB 1.477 20.295 19.000 -0.303 0.000 1.296 67 A HN 0.866 nan 8.150 nan 0.000 0.405 68 A N 0.535 123.305 122.820 -0.083 0.000 2.332 68 A HA 0.631 4.951 4.320 -0.000 0.000 0.258 68 A C 0.802 178.138 177.584 -0.413 0.000 1.087 68 A CA 0.444 52.397 52.037 -0.139 0.000 0.802 68 A CB 0.141 19.044 19.000 -0.163 0.000 1.042 68 A HN 1.953 nan 8.150 nan 0.000 0.489 69 S N 0.665 115.998 115.700 -0.612 0.000 2.549 69 S HA 0.307 4.777 4.470 -0.000 0.000 0.283 69 S C 1.533 175.839 174.600 -0.489 0.000 1.320 69 S CA 0.041 57.789 58.200 -0.753 0.000 1.058 69 S CB 0.575 63.596 63.200 -0.298 0.000 0.882 69 S HN 1.267 nan 8.310 nan 0.000 0.498 70 G N 3.260 111.619 108.800 -0.735 0.000 2.450 70 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 70 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 70 G C 0.874 175.284 174.900 -0.816 0.000 1.130 70 G CA 0.574 44.867 45.100 -1.344 0.000 0.760 70 G HN 0.901 nan 8.290 nan 0.000 0.557 71 W N -0.850 120.303 121.300 -0.247 0.000 2.467 71 W HA 0.112 4.772 4.660 -0.000 0.000 0.275 71 W C 2.368 178.807 176.519 -0.134 0.000 1.239 71 W CA 0.520 57.872 57.345 0.011 0.000 1.266 71 W CB -0.144 29.405 29.460 0.148 0.000 1.112 71 W HN 0.247 nan 8.180 nan 0.000 0.576 72 H N -0.004 118.796 119.070 -0.451 0.000 2.363 72 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 72 H C 1.964 176.991 175.328 -0.501 0.000 1.074 72 H CA 2.133 57.493 56.048 -1.147 0.000 1.354 72 H CB -0.578 28.543 29.762 -1.069 0.000 1.397 72 H HN -0.167 nan 8.280 nan 0.000 0.516 73 T N 0.555 114.923 114.554 -0.310 0.000 2.788 73 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 73 T C 2.183 176.846 174.700 -0.061 0.000 1.044 73 T CA 1.437 63.410 62.100 -0.211 0.000 1.139 73 T CB -0.598 68.203 68.868 -0.111 0.000 0.867 73 T HN 0.511 nan 8.240 nan 0.000 0.454 74 A N 1.236 124.081 122.820 0.041 0.000 1.930 74 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 74 A C 2.612 180.237 177.584 0.068 0.000 1.175 74 A CA 1.648 53.752 52.037 0.111 0.000 0.627 74 A CB -0.952 18.192 19.000 0.240 0.000 0.815 74 A HN 0.497 nan 8.150 nan 0.000 0.443 75 A N -0.128 122.721 122.820 0.049 0.000 1.930 75 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 75 A C 2.097 179.671 177.584 -0.016 0.000 1.175 75 A CA 1.402 53.470 52.037 0.051 0.000 0.627 75 A CB -0.539 18.520 19.000 0.098 0.000 0.815 75 A HN 0.478 nan 8.150 nan 0.000 0.443 76 I N -0.288 120.227 120.570 -0.092 0.000 2.252 76 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 76 I C 1.407 177.453 176.117 -0.118 0.000 1.102 76 I CA 0.688 61.886 61.300 -0.171 0.000 1.385 76 I CB -0.628 37.226 38.000 -0.244 0.000 1.064 76 I HN 0.186 nan 8.210 nan 0.000 0.414 80 L N 1.465 122.661 121.223 -0.047 0.000 2.083 80 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 80 L C 1.830 178.693 176.870 -0.011 0.000 1.083 80 L CA 1.037 55.866 54.840 -0.018 0.000 0.752 80 L CB -0.307 41.749 42.059 -0.005 0.000 0.899 80 L HN 0.224 nan 8.230 nan 0.000 0.433 81 L N -0.912 120.299 121.223 -0.020 0.000 2.044 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 81 L C 2.399 179.242 176.870 -0.045 0.000 1.075 81 L CA 1.387 56.209 54.840 -0.029 0.000 0.747 81 L CB -0.597 41.445 42.059 -0.028 0.000 0.903 81 L HN -0.062 nan 8.230 nan 0.000 0.435 82 V N -0.640 119.252 119.914 -0.037 0.000 2.407 82 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 82 V C 2.476 178.546 176.094 -0.040 0.000 1.055 82 V CA 2.079 64.355 62.300 -0.041 0.000 1.049 82 V CB -1.052 30.754 31.823 -0.027 0.000 0.662 82 V HN 0.694 nan 8.190 nan 0.000 0.455 83 T N -2.878 111.659 114.554 -0.027 0.000 3.054 83 T HA 0.008 4.358 4.350 -0.000 0.000 0.259 83 T C 1.449 176.139 174.700 -0.016 0.000 1.092 83 T CA 1.210 63.299 62.100 -0.019 0.000 1.121 83 T CB 0.234 69.098 68.868 -0.006 0.000 0.912 83 T HN 0.616 nan 8.240 nan 0.000 0.489 84 S N -1.001 114.689 115.700 -0.016 0.000 2.660 84 S HA 0.306 4.776 4.470 -0.000 0.000 0.262 84 S C 2.125 176.723 174.600 -0.004 0.000 1.006 84 S CA 0.308 58.505 58.200 -0.005 0.000 1.174 84 S CB -0.793 62.421 63.200 0.022 0.000 0.939 84 S HN 0.474 nan 8.310 nan 0.000 0.438 85 G N 1.259 110.061 108.800 0.003 0.000 2.443 85 G HA2 0.266 4.226 3.960 -0.000 0.000 0.219 85 G HA3 0.266 4.226 3.960 -0.000 0.000 0.219 85 G C 0.475 175.354 174.900 -0.036 0.000 1.131 85 G CA 0.628 45.743 45.100 0.026 0.000 0.775 85 G HN 0.495 nan 8.290 nan 0.000 0.547 86 L N 1.432 122.566 121.223 -0.148 0.000 2.489 86 L HA 0.288 4.628 4.340 -0.000 0.000 0.257 86 L C -2.292 174.372 176.870 -0.343 0.000 1.215 86 L CA -1.621 53.030 54.840 -0.315 0.000 0.915 86 L CB 2.560 44.511 42.059 -0.180 0.000 1.146 86 L HN -0.081 nan 8.230 nan 0.000 0.494 87 P HA 0.063 nan 4.420 nan 0.000 0.231 87 P C -0.440 176.668 177.300 -0.320 0.000 1.756 87 P CA -0.328 62.579 63.100 -0.323 0.000 0.990 87 P CB 0.005 31.548 31.700 -0.261 0.000 1.973 88 L N 1.310 122.364 121.223 -0.282 0.000 2.281 88 L HA 0.282 4.622 4.340 -0.000 0.000 0.285 88 L C 1.855 178.556 176.870 -0.282 0.000 1.074 88 L CA -0.084 54.595 54.840 -0.268 0.000 0.817 88 L CB 0.396 42.340 42.059 -0.191 0.000 1.168 88 L HN 0.135 nan 8.230 nan 0.000 0.434 89 A N 3.411 125.965 122.820 -0.444 0.000 1.908 89 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 89 A C 1.587 178.989 177.584 -0.303 0.000 1.181 89 A CA 1.446 53.193 52.037 -0.485 0.000 0.627 89 A CB -0.313 18.046 19.000 -1.067 0.000 0.818 89 A HN 0.824 nan 8.150 nan 0.000 0.445 90 Q N -0.983 118.661 119.800 -0.260 0.000 2.280 90 Q HA 0.384 4.724 4.340 -0.000 0.000 0.202 90 Q C 0.673 176.644 176.000 -0.048 0.000 0.903 90 Q CA 0.171 55.924 55.803 -0.083 0.000 0.948 90 Q CB 0.096 28.848 28.738 0.024 0.000 1.058 90 Q HN 0.824 nan 8.270 nan 0.000 0.493 91 G N 1.191 109.942 108.800 -0.081 0.000 2.631 91 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.504 91 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.504 91 G C -0.855 174.022 174.900 -0.039 0.000 1.306 91 G CA -0.991 44.077 45.100 -0.053 0.000 0.897 91 G HN 0.195 nan 8.290 nan 0.000 0.520 92 I N 0.664 121.217 120.570 -0.028 0.000 2.382 92 I HA 0.477 4.647 4.170 -0.000 0.000 0.285 92 I C 0.065 176.183 176.117 0.002 0.000 1.007 92 I CA -0.521 60.767 61.300 -0.020 0.000 1.142 92 I CB 1.272 39.252 38.000 -0.032 0.000 1.289 92 I HN 0.350 nan 8.210 nan 0.000 0.453 93 I N 5.519 126.100 120.570 0.017 0.000 2.411 93 I HA 0.502 4.672 4.170 -0.000 0.000 0.284 93 I C 0.364 176.495 176.117 0.022 0.000 1.012 93 I CA -0.385 60.933 61.300 0.030 0.000 1.119 93 I CB 1.917 39.953 38.000 0.060 0.000 1.261 93 I HN 0.592 nan 8.210 nan 0.000 0.448 94 G N 3.107 111.918 108.800 0.018 0.000 2.453 94 G HA2 0.612 4.572 3.960 -0.000 0.000 0.323 94 G HA3 0.612 4.572 3.960 -0.000 0.000 0.323 94 G C 0.271 175.181 174.900 0.016 0.000 1.198 94 G CA -0.303 44.805 45.100 0.013 0.000 0.959 94 G HN 0.690 nan 8.290 nan 0.000 0.482 95 A N 0.149 122.976 122.820 0.011 0.000 2.063 95 A HA 0.718 5.038 4.320 -0.000 0.000 0.211 95 A C 1.162 178.754 177.584 0.014 0.000 1.177 95 A CA 1.217 53.261 52.037 0.012 0.000 0.759 95 A CB 0.075 19.078 19.000 0.006 0.000 0.857 95 A HN 1.961 nan 8.150 nan 0.000 0.468 96 G N -2.632 106.175 108.800 0.011 0.000 2.368 96 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 96 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 96 G C -1.077 173.825 174.900 0.003 0.000 1.467 96 G CA 0.359 45.467 45.100 0.013 0.000 0.804 96 G HN 0.701 nan 8.290 nan 0.000 0.535 97 T N -1.027 113.526 114.554 -0.000 0.000 2.886 97 T HA 0.580 4.930 4.350 -0.000 0.000 0.330 97 T C -1.592 173.082 174.700 -0.043 0.000 1.488 97 T CA -0.157 61.928 62.100 -0.025 0.000 1.054 97 T CB 1.721 70.570 68.868 -0.032 0.000 1.348 97 T HN 1.066 nan 8.240 nan 0.000 0.489 98 E N 3.471 123.628 120.200 -0.072 0.000 2.134 98 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 98 E C -0.982 175.509 176.600 -0.181 0.000 0.959 98 E CA -0.924 55.416 56.400 -0.100 0.000 0.783 98 E CB 1.331 30.981 29.700 -0.083 0.000 1.095 98 E HN 0.296 nan 8.360 nan 0.000 0.399 99 L N 2.827 123.887 121.223 -0.271 0.000 2.331 99 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 99 L C -0.704 175.757 176.870 -0.683 0.000 1.022 99 L CA -0.236 54.293 54.840 -0.519 0.000 0.812 99 L CB 2.029 43.706 42.059 -0.636 0.000 1.257 99 L HN 0.712 nan 8.230 nan 0.000 0.435 100 S N 2.967 118.157 115.700 -0.850 0.000 2.541 100 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 100 S C -2.071 172.071 174.600 -0.763 0.000 1.133 100 S CA -0.555 57.251 58.200 -0.656 0.000 0.876 100 S CB 0.876 63.884 63.200 -0.320 0.000 1.105 100 S HN 0.508 nan 8.310 nan 0.000 0.470 101 W N 4.025 125.271 121.300 -0.090 0.000 2.423 101 W HA 0.315 4.975 4.660 0.000 0.000 0.286 101 W C -2.463 174.024 176.519 -0.053 0.000 1.001 101 W CA -1.554 55.743 57.345 -0.081 0.000 1.643 101 W CB 0.486 29.893 29.460 -0.089 0.000 1.593 101 W HN 0.576 nan 8.180 nan 0.000 0.403 102 P HA -0.117 nan 4.420 nan 0.000 0.218 102 P C 0.109 177.444 177.300 0.058 0.000 1.149 102 P CA 1.688 64.817 63.100 0.049 0.000 0.817 102 P CB 0.538 32.242 31.700 0.007 0.000 0.785 103 N N -1.489 117.260 118.700 0.083 0.000 2.242 103 N HA 0.312 5.052 4.740 -0.000 0.000 0.292 103 N C -2.963 172.613 175.510 0.110 0.000 1.125 103 N CA -1.620 51.474 53.050 0.073 0.000 0.783 103 N CB 1.792 40.307 38.487 0.047 0.000 1.558 103 N HN -0.194 nan 8.380 nan 0.000 0.472 104 P HA 0.155 nan 4.420 nan 0.000 0.271 104 P C -0.472 176.883 177.300 0.090 0.000 1.218 104 P CA 0.167 63.373 63.100 0.177 0.000 0.780 104 P CB 0.459 32.340 31.700 0.301 0.000 0.901 105 T N 4.470 119.047 114.554 0.039 0.000 2.749 105 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 105 T C 0.203 174.898 174.700 -0.009 0.000 0.936 105 T CA -0.431 61.663 62.100 -0.010 0.000 1.060 105 T CB 0.074 68.896 68.868 -0.076 0.000 0.904 105 T HN 0.153 nan 8.240 nan 0.000 0.500 106 R N 3.655 124.158 120.500 0.004 0.000 2.720 106 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 106 R C -2.658 173.643 176.300 0.001 0.000 0.991 106 R CA -2.884 53.223 56.100 0.012 0.000 1.010 106 R CB 0.415 30.731 30.300 0.026 0.000 1.141 106 R HN 0.367 nan 8.270 nan 0.000 0.494 107 P HA 0.053 nan 4.420 nan 0.000 0.271 107 P C 0.479 177.779 177.300 0.000 0.000 1.216 107 P CA 0.417 63.520 63.100 0.006 0.000 0.776 107 P CB 0.549 32.259 31.700 0.017 0.000 0.881 108 G N 1.543 110.336 108.800 -0.010 0.000 2.176 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 108 G C -0.167 174.723 174.900 -0.015 0.000 0.979 108 G CA -0.232 44.860 45.100 -0.013 0.000 0.641 108 G HN 0.514 nan 8.290 nan 0.000 0.530 109 D N 1.384 121.773 120.400 -0.017 0.000 2.350 109 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 109 D C 0.325 176.615 176.300 -0.017 0.000 1.119 109 D CA 0.211 54.205 54.000 -0.010 0.000 0.886 109 D CB 0.713 41.507 40.800 -0.009 0.000 1.195 109 D HN 0.249 nan 8.370 nan 0.000 0.437 110 E N 2.241 122.446 120.200 0.007 0.000 2.081 110 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 110 E C -0.565 176.080 176.600 0.075 0.000 0.950 110 E CA -0.766 55.647 56.400 0.021 0.000 0.776 110 E CB 1.485 31.201 29.700 0.026 0.000 1.094 110 E HN 0.182 nan 8.360 nan 0.000 0.402 111 L N 4.497 125.769 121.223 0.082 0.000 2.309 111 L HA 0.332 4.672 4.340 -0.000 0.000 0.282 111 L C 0.177 177.143 176.870 0.161 0.000 1.036 111 L CA -0.490 54.406 54.840 0.092 0.000 0.806 111 L CB 0.845 42.938 42.059 0.056 0.000 1.220 111 L HN 0.491 nan 8.230 nan 0.000 0.429 112 H N 1.597 120.684 119.070 0.028 0.000 2.985 112 H HA 0.767 5.322 4.556 -0.000 0.000 0.360 112 H C -1.686 173.654 175.328 0.021 0.000 1.221 112 H CA -0.975 55.091 56.048 0.029 0.000 1.121 112 H CB 1.302 31.079 29.762 0.026 0.000 1.854 112 H HN 0.235 nan 8.280 nan 0.000 0.551 113 V N 1.516 121.415 119.914 -0.026 0.000 2.495 113 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 113 V C -0.245 175.862 176.094 0.023 0.000 1.031 113 V CA -0.774 61.483 62.300 -0.071 0.000 0.871 113 V CB 1.659 33.471 31.823 -0.018 0.000 0.988 113 V HN 0.743 nan 8.190 nan 0.000 0.432 114 E N 2.406 122.596 120.200 -0.017 0.000 2.114 114 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 114 E C -0.898 175.723 176.600 0.035 0.000 0.896 114 E CA -0.462 55.965 56.400 0.045 0.000 0.750 114 E CB 1.848 31.569 29.700 0.036 0.000 1.121 114 E HN 0.635 nan 8.360 nan 0.000 0.413 115 T N 2.286 116.891 114.554 0.086 0.000 2.797 115 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 115 T C -0.319 174.445 174.700 0.108 0.000 0.991 115 T CA -0.507 61.655 62.100 0.102 0.000 0.979 115 T CB 1.474 70.431 68.868 0.150 0.000 0.943 115 T HN 0.236 nan 8.240 nan 0.000 0.444 116 T N 2.332 116.922 114.554 0.060 0.000 2.848 116 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 116 T C -0.033 174.693 174.700 0.044 0.000 0.995 116 T CA -0.576 61.538 62.100 0.024 0.000 0.970 116 T CB 1.394 70.255 68.868 -0.013 0.000 0.976 116 T HN 0.339 nan 8.240 nan 0.000 0.441 117 V N 5.015 124.959 119.914 0.051 0.000 2.470 117 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 117 V C 0.998 177.102 176.094 0.017 0.000 1.040 117 V CA 0.120 62.453 62.300 0.055 0.000 1.008 117 V CB 0.341 32.212 31.823 0.080 0.000 0.990 117 V HN 0.822 nan 8.190 nan 0.000 0.477 118 L N 3.946 125.176 121.223 0.011 0.000 2.515 118 L HA 0.583 4.923 4.340 -0.000 0.000 0.223 118 L C 0.801 177.670 176.870 -0.002 0.000 1.079 118 L CA 0.583 55.422 54.840 -0.001 0.000 0.857 118 L CB 0.197 42.251 42.059 -0.007 0.000 1.050 118 L HN 0.741 nan 8.230 nan 0.000 0.476 119 A N 0.326 123.147 122.820 0.002 0.000 2.608 119 A HA 0.738 5.058 4.320 -0.000 0.000 0.292 119 A C -1.513 176.072 177.584 0.001 0.000 1.066 119 A CA -0.342 51.694 52.037 -0.001 0.000 0.676 119 A CB 1.378 20.374 19.000 -0.007 0.000 1.277 119 A HN 0.020 nan 8.150 nan 0.000 0.413 120 I N 1.439 122.008 120.570 -0.002 0.000 2.497 120 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 120 I C -0.713 175.397 176.117 -0.011 0.000 1.060 120 I CA -0.222 61.075 61.300 -0.004 0.000 1.071 120 I CB 2.500 40.502 38.000 0.005 0.000 1.216 120 I HN 0.556 nan 8.210 nan 0.000 0.442 121 T N 6.284 120.826 114.554 -0.020 0.000 2.963 121 T HA 0.360 4.710 4.350 -0.000 0.000 0.343 121 T C -2.542 172.137 174.700 -0.035 0.000 1.146 121 T CA -1.412 60.674 62.100 -0.024 0.000 1.016 121 T CB 0.953 69.807 68.868 -0.023 0.000 1.046 121 T HN 0.176 nan 8.240 nan 0.000 0.496 122 P HA 0.232 nan 4.420 nan 0.000 0.271 122 P C -0.385 176.891 177.300 -0.041 0.000 1.218 122 P CA -0.361 62.714 63.100 -0.041 0.000 0.780 122 P CB 0.471 32.154 31.700 -0.027 0.000 0.901 123 S N 2.101 117.769 115.700 -0.054 0.000 2.528 123 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 123 S C 1.030 175.615 174.600 -0.024 0.000 1.297 123 S CA -0.526 57.649 58.200 -0.042 0.000 1.052 123 S CB 0.605 63.773 63.200 -0.053 0.000 0.917 123 S HN 0.350 nan 8.310 nan 0.000 0.492 124 K N 1.431 121.822 120.400 -0.016 0.000 2.365 124 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 124 K C 1.832 178.430 176.600 -0.004 0.000 1.042 124 K CA 0.888 57.169 56.287 -0.009 0.000 0.987 124 K CB 0.002 32.498 32.500 -0.007 0.000 0.779 124 K HN 0.682 nan 8.250 nan 0.000 0.484 125 S N 0.460 116.158 115.700 -0.004 0.000 2.492 125 S HA 0.103 4.573 4.470 -0.000 0.000 0.218 125 S C 0.902 175.507 174.600 0.009 0.000 1.016 125 S CA -0.307 57.894 58.200 0.003 0.000 0.916 125 S CB 0.180 63.383 63.200 0.004 0.000 0.791 125 S HN 0.078 nan 8.310 nan 0.000 0.513 126 R N 1.353 121.854 120.500 0.002 0.000 2.639 126 R HA 0.374 4.714 4.340 -0.000 0.000 0.273 126 R C -2.730 173.568 176.300 -0.003 0.000 1.732 126 R CA -1.616 54.492 56.100 0.013 0.000 1.586 126 R CB 1.051 31.364 30.300 0.022 0.000 1.263 126 R HN 0.154 nan 8.270 nan 0.000 0.615 127 P HA -0.190 nan 4.420 nan 0.000 0.231 127 P C 0.593 177.899 177.300 0.010 0.000 1.154 127 P CA 1.038 64.139 63.100 0.002 0.000 0.762 127 P CB 0.283 31.989 31.700 0.009 0.000 0.790 128 D N -0.497 119.923 120.400 0.034 0.000 2.178 128 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 128 D C 1.048 177.349 176.300 0.001 0.000 0.974 128 D CA 0.827 54.886 54.000 0.098 0.000 0.841 128 D CB 0.223 41.153 40.800 0.217 0.000 0.953 128 D HN 0.220 nan 8.370 nan 0.000 0.478 129 R N -0.992 119.400 120.500 -0.179 0.000 2.831 129 R HA 0.772 5.112 4.340 -0.000 0.000 0.266 129 R C -1.486 174.667 176.300 -0.244 0.000 1.051 129 R CA -0.943 54.910 56.100 -0.412 0.000 0.943 129 R CB 1.237 30.912 30.300 -1.042 0.000 1.228 129 R HN -0.142 nan 8.270 nan 0.000 0.467 130 A N 0.991 123.669 122.820 -0.237 0.000 2.556 130 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 130 A C -1.056 176.454 177.584 -0.124 0.000 1.091 130 A CA -0.955 51.002 52.037 -0.134 0.000 0.704 130 A CB 1.551 20.506 19.000 -0.075 0.000 1.300 130 A HN 0.530 nan 8.150 nan 0.000 0.406 131 I N 2.118 122.639 120.570 -0.082 0.000 2.312 131 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 131 I C -0.363 175.731 176.117 -0.039 0.000 1.031 131 I CA -0.246 61.018 61.300 -0.061 0.000 1.293 131 I CB 0.806 38.779 38.000 -0.045 0.000 1.403 131 I HN 0.272 nan 8.210 nan 0.000 0.484 132 V N 6.300 126.195 119.914 -0.031 0.000 2.370 132 V HA 0.263 4.383 4.120 -0.000 0.000 0.283 132 V C 0.485 176.576 176.094 -0.006 0.000 1.023 132 V CA -0.536 61.757 62.300 -0.012 0.000 0.857 132 V CB 1.563 33.385 31.823 -0.002 0.000 0.985 132 V HN 0.725 nan 8.190 nan 0.000 0.443 133 T N 4.707 119.259 114.554 -0.003 0.000 2.729 133 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 133 T C -0.131 174.572 174.700 0.006 0.000 0.928 133 T CA -0.091 62.007 62.100 -0.004 0.000 1.045 133 T CB 0.032 68.895 68.868 -0.009 0.000 0.902 133 T HN 0.736 nan 8.240 nan 0.000 0.500 134 C N 4.389 123.692 119.300 0.005 0.000 2.301 134 C HA 0.448 4.908 4.460 -0.000 0.000 0.323 134 C C 0.494 175.485 174.990 0.002 0.000 1.265 134 C CA -1.055 57.974 59.018 0.018 0.000 1.503 134 C CB 0.251 28.006 27.740 0.025 0.000 2.195 134 C HN 0.838 nan 8.230 nan 0.000 0.477 135 Q N 2.450 122.251 119.800 0.001 0.000 2.322 135 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 135 Q C -0.638 175.354 176.000 -0.013 0.000 0.960 135 Q CA 0.264 56.056 55.803 -0.018 0.000 0.934 135 Q CB 0.706 29.429 28.738 -0.024 0.000 1.200 135 Q HN 0.792 nan 8.270 nan 0.000 0.435 136 S N 4.002 119.683 115.700 -0.031 0.000 2.456 136 S HA 0.297 4.767 4.470 -0.000 0.000 0.316 136 S C -1.348 173.217 174.600 -0.059 0.000 1.089 136 S CA -0.755 57.426 58.200 -0.031 0.000 1.101 136 S CB 1.012 64.194 63.200 -0.029 0.000 0.995 136 S HN 0.572 nan 8.310 nan 0.000 0.468 137 D N 2.427 122.791 120.400 -0.060 0.000 2.349 137 D HA 0.321 4.960 4.640 -0.000 0.000 0.232 137 D C -0.553 175.677 176.300 -0.117 0.000 1.071 137 D CA -0.088 53.862 54.000 -0.083 0.000 0.832 137 D CB 1.356 42.112 40.800 -0.073 0.000 1.086 137 D HN 0.264 nan 8.370 nan 0.000 0.504 138 T N 3.148 117.634 114.554 -0.113 0.000 2.728 138 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 138 T C 0.173 174.779 174.700 -0.155 0.000 0.940 138 T CA -0.431 61.586 62.100 -0.137 0.000 1.013 138 T CB 0.316 69.139 68.868 -0.075 0.000 0.912 138 T HN 0.069 nan 8.240 nan 0.000 0.484 139 L N 3.953 125.008 121.223 -0.280 0.000 2.333 139 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 139 L C 0.548 177.352 176.870 -0.110 0.000 1.010 139 L CA -1.074 53.645 54.840 -0.201 0.000 0.818 139 L CB 1.401 43.323 42.059 -0.228 0.000 1.306 139 L HN 0.600 nan 8.230 nan 0.000 0.430 140 N N 0.241 118.934 118.700 -0.011 0.000 2.476 140 N HA 0.128 4.868 4.740 -0.000 0.000 0.287 140 N C 0.424 175.988 175.510 0.089 0.000 1.262 140 N CA -0.738 52.336 53.050 0.040 0.000 0.980 140 N CB 0.114 38.616 38.487 0.025 0.000 1.163 140 N HN 0.632 nan 8.380 nan 0.000 0.592 141 Q N -0.662 119.183 119.800 0.075 0.000 2.437 141 Q HA -0.053 4.287 4.340 -0.000 0.000 0.210 141 Q C 0.512 176.542 176.000 0.051 0.000 0.972 141 Q CA 1.208 57.051 55.803 0.068 0.000 0.903 141 Q CB -0.243 28.518 28.738 0.038 0.000 0.967 141 Q HN 0.622 nan 8.270 nan 0.000 0.486 142 R N -0.075 120.451 120.500 0.043 0.000 2.334 142 R HA 0.184 4.524 4.340 -0.000 0.000 0.216 142 R C 0.838 177.159 176.300 0.035 0.000 0.905 142 R CA 0.463 56.582 56.100 0.032 0.000 1.064 142 R CB 0.367 30.681 30.300 0.023 0.000 1.046 142 R HN 0.489 nan 8.270 nan 0.000 0.508 143 G N 1.461 110.292 108.800 0.051 0.000 2.148 143 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 143 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 143 G C -0.341 174.571 174.900 0.020 0.000 0.981 143 G CA -0.051 45.077 45.100 0.046 0.000 0.670 143 G HN 0.397 nan 8.290 nan 0.000 0.528 144 E N -0.187 120.022 120.200 0.015 0.000 2.283 144 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 144 E C 0.244 176.839 176.600 -0.008 0.000 1.027 144 E CA -0.788 55.615 56.400 0.006 0.000 0.843 144 E CB 2.075 31.783 29.700 0.013 0.000 1.062 144 E HN 0.085 nan 8.360 nan 0.000 0.401 145 V N 3.968 123.874 119.914 -0.013 0.000 2.405 145 V HA -0.039 4.081 4.120 -0.000 0.000 0.264 145 V C 1.187 177.282 176.094 0.000 0.000 1.048 145 V CA 0.008 62.293 62.300 -0.025 0.000 0.966 145 V CB 0.611 32.414 31.823 -0.034 0.000 1.015 145 V HN 0.669 nan 8.190 nan 0.000 0.477 146 V N 1.727 121.645 119.914 0.006 0.000 3.506 146 V HA 0.281 4.401 4.120 -0.000 0.000 0.263 146 V C 0.430 176.599 176.094 0.125 0.000 1.203 146 V CA 0.626 62.962 62.300 0.061 0.000 1.133 146 V CB -0.312 31.536 31.823 0.041 0.000 0.802 146 V HN 0.863 nan 8.190 nan 0.000 0.459 147 Q N 0.614 120.430 119.800 0.027 0.000 2.403 147 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 147 Q C -1.316 174.600 176.000 -0.141 0.000 0.991 147 Q CA -0.637 55.130 55.803 -0.060 0.000 0.906 147 Q CB 2.505 31.243 28.738 0.000 0.000 1.422 147 Q HN 0.545 nan 8.270 nan 0.000 0.400 148 R N 1.646 122.005 120.500 -0.234 0.000 2.513 148 R HA 0.581 4.921 4.340 -0.000 0.000 0.301 148 R C -1.795 174.363 176.300 -0.238 0.000 0.968 148 R CA -0.210 55.778 56.100 -0.187 0.000 0.872 148 R CB 2.105 32.314 30.300 -0.152 0.000 1.177 148 R HN 0.430 nan 8.270 nan 0.000 0.444 149 S N 2.686 118.285 115.700 -0.168 0.000 2.733 149 S HA 0.313 4.783 4.470 -0.000 0.000 0.307 149 S C -1.093 173.448 174.600 -0.098 0.000 1.127 149 S CA -0.461 57.647 58.200 -0.153 0.000 1.097 149 S CB 1.296 64.424 63.200 -0.120 0.000 1.003 149 S HN 0.617 nan 8.310 nan 0.000 0.477 150 T N 4.632 119.130 114.554 -0.094 0.000 2.910 150 T HA 0.610 4.960 4.350 -0.000 0.000 0.323 150 T C 0.116 174.787 174.700 -0.048 0.000 1.091 150 T CA -0.289 61.774 62.100 -0.061 0.000 0.960 150 T CB 0.639 69.471 68.868 -0.061 0.000 1.024 150 T HN 0.716 nan 8.240 nan 0.000 0.509 151 A N 3.633 126.433 122.820 -0.034 0.000 2.294 151 A HA 0.737 5.057 4.320 -0.000 0.000 0.330 151 A C -0.119 177.456 177.584 -0.016 0.000 1.133 151 A CA -0.932 51.091 52.037 -0.023 0.000 0.836 151 A CB 0.967 19.956 19.000 -0.018 0.000 1.190 151 A HN 0.648 nan 8.150 nan 0.000 0.492 152 K N 1.022 121.414 120.400 -0.012 0.000 2.307 152 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 152 K C -0.907 175.686 176.600 -0.011 0.000 0.973 152 K CA -0.519 55.760 56.287 -0.013 0.000 0.846 152 K CB 1.713 34.205 32.500 -0.013 0.000 1.100 152 K HN 0.622 nan 8.250 nan 0.000 0.438 153 V N -0.378 119.528 119.914 -0.014 0.000 2.769 153 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 153 V C -0.266 175.811 176.094 -0.028 0.000 1.061 153 V CA -1.002 61.290 62.300 -0.013 0.000 0.931 153 V CB 1.851 33.667 31.823 -0.012 0.000 1.010 153 V HN 0.362 nan 8.190 nan 0.000 0.433 154 V N 4.132 124.031 119.914 -0.025 0.000 2.406 154 V HA 0.558 4.678 4.120 -0.000 0.000 0.272 154 V C 0.059 176.119 176.094 -0.057 0.000 1.043 154 V CA -0.281 61.974 62.300 -0.075 0.000 0.915 154 V CB 0.928 32.719 31.823 -0.052 0.000 0.988 154 V HN 0.764 nan 8.190 nan 0.000 0.466 155 V N 5.437 125.274 119.914 -0.127 0.000 2.588 155 V HA 0.552 4.671 4.120 -0.000 0.000 0.304 155 V C -0.552 175.464 176.094 -0.131 0.000 1.042 155 V CA -0.562 61.720 62.300 -0.030 0.000 0.877 155 V CB 1.739 33.562 31.823 0.001 0.000 0.996 155 V HN 0.630 nan 8.190 nan 0.000 0.425 156 F N 2.706 122.705 119.950 0.082 0.000 2.440 156 F HA 0.615 5.142 4.527 -0.000 0.000 0.328 156 F C 1.026 176.914 175.800 0.145 0.000 1.070 156 F CA -0.798 57.261 58.000 0.098 0.000 1.011 156 F CB 0.924 39.985 39.000 0.101 0.000 1.226 156 F HN 0.297 nan 8.300 nan 0.000 0.491 157 R N 0.901 121.566 120.500 0.275 0.000 2.738 157 R HA 0.135 4.475 4.340 -0.000 0.000 0.268 157 R C 0.154 176.522 176.300 0.113 0.000 1.062 157 R CA -0.539 55.659 56.100 0.164 0.000 1.158 157 R CB 0.281 30.634 30.300 0.089 0.000 1.046 157 R HN 0.646 nan 8.270 nan 0.000 0.493 158 R N 2.459 122.893 120.500 -0.110 0.000 2.522 158 R HA 0.055 4.395 4.340 -0.000 0.000 0.284 158 R C -1.965 174.117 176.300 -0.363 0.000 1.032 158 R CA -0.937 54.747 56.100 -0.693 0.000 1.049 158 R CB 0.060 29.858 30.300 -0.837 0.000 0.956 158 R HN 0.259 nan 8.270 nan 0.000 0.422 159 P HA -0.042 nan 4.420 nan 0.000 0.266 159 P C -0.266 176.939 177.300 -0.158 0.000 1.195 159 P CA 0.063 63.065 63.100 -0.162 0.000 0.768 159 P CB 0.528 32.157 31.700 -0.119 0.000 0.838 160 L N 0.000 121.167 121.223 -0.093 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 160 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502