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 1wvt_1_A DATA FIRST_RESID 22 DATA SEQUENCE KDSEIVKALG DLDELNSVLG VVSSLYPELS EVIQKLQNDI FSISSEIAGF DATA SEQUENCE DXNFSDEKVK GIEELITNYS KELEPLRNFV LPGGHIASSF LHLARAVCRR DATA SEQUENCE AERSVVTLLK ESKAKEVHAK YLNRLSSLLF VLALVVNKRT NNPNVIWR 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.601 176.600 0.001 0.000 0.988 22 K CA 0.000 56.289 56.287 0.003 0.000 0.838 22 K CB 0.000 32.502 32.500 0.003 0.000 1.064 23 D N 0.795 121.195 120.400 0.000 0.000 2.440 23 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 23 D C 1.104 177.403 176.300 -0.002 0.000 1.084 23 D CA -0.417 53.583 54.000 -0.000 0.000 0.843 23 D CB 1.582 42.382 40.800 0.001 0.000 1.097 23 D HN 0.217 nan 8.370 nan 0.000 0.531 24 S N 3.433 119.132 115.700 -0.001 0.000 2.409 24 S HA -0.359 4.111 4.470 -0.000 0.000 0.237 24 S C 1.320 175.918 174.600 -0.003 0.000 1.060 24 S CA 1.582 59.781 58.200 -0.002 0.000 1.052 24 S CB -0.500 62.700 63.200 -0.001 0.000 0.871 24 S HN 0.669 nan 8.310 nan 0.000 0.465 25 E N 0.668 120.867 120.200 -0.002 0.000 2.152 25 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 25 E C 2.050 178.647 176.600 -0.005 0.000 0.983 25 E CA 1.226 57.625 56.400 -0.002 0.000 0.818 25 E CB -0.244 29.456 29.700 0.001 0.000 0.758 25 E HN 0.655 nan 8.360 nan 0.000 0.467 26 I N 0.801 121.367 120.570 -0.006 0.000 2.333 26 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 26 I C 2.591 178.696 176.117 -0.020 0.000 1.106 26 I CA 0.604 61.897 61.300 -0.012 0.000 1.411 26 I CB -0.260 37.735 38.000 -0.008 0.000 1.082 26 I HN 0.059 nan 8.210 nan 0.000 0.420 27 V N -0.671 119.234 119.914 -0.015 0.000 2.626 27 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 27 V C 2.392 178.475 176.094 -0.018 0.000 1.067 27 V CA 1.743 64.032 62.300 -0.019 0.000 1.081 27 V CB -0.859 30.957 31.823 -0.012 0.000 0.686 27 V HN 0.402 nan 8.190 nan 0.000 0.468 28 K N 1.040 121.432 120.400 -0.013 0.000 2.025 28 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 28 K C 2.262 178.854 176.600 -0.015 0.000 1.049 28 K CA 1.527 57.808 56.287 -0.010 0.000 0.933 28 K CB -0.501 31.996 32.500 -0.006 0.000 0.714 28 K HN 0.539 nan 8.250 nan 0.000 0.438 29 A N 1.521 124.330 122.820 -0.019 0.000 1.902 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 29 A C 2.115 179.674 177.584 -0.042 0.000 1.181 29 A CA 1.244 53.265 52.037 -0.026 0.000 0.623 29 A CB -0.600 18.383 19.000 -0.028 0.000 0.818 29 A HN 0.340 nan 8.150 nan 0.000 0.443 30 L N -0.881 120.311 121.223 -0.052 0.000 2.201 30 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 30 L C 2.736 179.577 176.870 -0.048 0.000 1.105 30 L CA 0.873 55.671 54.840 -0.070 0.000 0.775 30 L CB -0.696 41.317 42.059 -0.077 0.000 0.913 30 L HN 0.518 nan 8.230 nan 0.000 0.440 31 G N -0.283 108.499 108.800 -0.030 0.000 2.394 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.214 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.214 31 G C 1.112 176.007 174.900 -0.008 0.000 1.176 31 G CA 0.572 45.662 45.100 -0.016 0.000 0.786 31 G HN 0.271 nan 8.290 nan 0.000 0.533 32 D N 0.658 121.054 120.400 -0.007 0.000 2.149 32 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 32 D C 2.584 178.886 176.300 0.003 0.000 0.990 32 D CA 0.514 54.515 54.000 0.002 0.000 0.839 32 D CB -0.250 40.552 40.800 0.003 0.000 0.948 32 D HN 0.286 nan 8.370 nan 0.000 0.460 33 L N 0.502 121.717 121.223 -0.014 0.000 2.093 33 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 33 L C 2.195 179.065 176.870 0.000 0.000 1.085 33 L CA 1.050 55.881 54.840 -0.016 0.000 0.755 33 L CB -0.258 41.765 42.059 -0.061 0.000 0.904 33 L HN -0.058 nan 8.230 nan 0.000 0.435 34 D N 0.137 120.534 120.400 -0.005 0.000 2.117 34 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 34 D C 2.042 178.356 176.300 0.023 0.000 0.987 34 D CA 1.321 55.328 54.000 0.012 0.000 0.829 34 D CB 0.143 40.945 40.800 0.003 0.000 0.961 34 D HN 0.287 nan 8.370 nan 0.000 0.460 35 E N -0.583 119.630 120.200 0.021 0.000 2.077 35 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 35 E C 2.088 178.711 176.600 0.038 0.000 0.989 35 E CA 0.513 56.931 56.400 0.029 0.000 0.800 35 E CB -0.138 29.580 29.700 0.029 0.000 0.746 35 E HN 0.252 nan 8.360 nan 0.000 0.452 36 L N 1.768 123.015 121.223 0.039 0.000 2.017 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 36 L C 1.734 178.635 176.870 0.051 0.000 1.073 36 L CA 1.789 56.659 54.840 0.049 0.000 0.745 36 L CB -0.531 41.558 42.059 0.050 0.000 0.894 36 L HN -0.020 nan 8.230 nan 0.000 0.432 37 N N -0.791 117.939 118.700 0.050 0.000 2.223 37 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 37 N C 1.879 177.410 175.510 0.035 0.000 1.016 37 N CA 1.353 54.435 53.050 0.053 0.000 0.863 37 N CB -0.146 38.383 38.487 0.069 0.000 0.983 37 N HN 0.407 nan 8.380 nan 0.000 0.429 38 S N -0.511 115.206 115.700 0.028 0.000 2.368 38 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 38 S C 2.133 176.734 174.600 0.000 0.000 1.029 38 S CA 0.636 58.843 58.200 0.011 0.000 0.988 38 S CB -0.180 63.028 63.200 0.013 0.000 0.838 38 S HN 0.092 nan 8.310 nan 0.000 0.462 39 V N 2.307 122.236 119.914 0.024 0.000 2.407 39 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 39 V C 2.150 178.254 176.094 0.015 0.000 1.055 39 V CA 1.364 63.684 62.300 0.034 0.000 1.049 39 V CB -0.737 31.145 31.823 0.100 0.000 0.662 39 V HN 0.417 nan 8.190 nan 0.000 0.455 40 L N 0.380 121.620 121.223 0.029 0.000 2.079 40 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 40 L C 2.600 179.471 176.870 0.002 0.000 1.081 40 L CA 1.709 56.565 54.840 0.027 0.000 0.752 40 L CB -1.063 41.021 42.059 0.042 0.000 0.896 40 L HN 0.481 nan 8.230 nan 0.000 0.433 41 G N -0.697 108.096 108.800 -0.012 0.000 2.408 41 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 41 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 41 G C 1.607 176.469 174.900 -0.064 0.000 1.150 41 G CA 0.701 45.784 45.100 -0.028 0.000 0.776 41 G HN 0.177 nan 8.290 nan 0.000 0.542 42 V N 0.524 120.370 119.914 -0.113 0.000 2.343 42 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 42 V C 3.037 179.016 176.094 -0.191 0.000 1.051 42 V CA 1.480 63.641 62.300 -0.232 0.000 1.036 42 V CB -0.255 31.297 31.823 -0.453 0.000 0.654 42 V HN 0.251 nan 8.190 nan 0.000 0.451 43 V N -0.591 119.266 119.914 -0.095 0.000 2.295 43 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 43 V C 2.649 178.767 176.094 0.041 0.000 1.049 43 V CA 2.394 64.698 62.300 0.007 0.000 1.024 43 V CB -0.731 31.121 31.823 0.048 0.000 0.648 43 V HN 0.614 nan 8.190 nan 0.000 0.447 44 S N -0.361 115.349 115.700 0.018 0.000 2.383 44 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 44 S C 2.211 176.819 174.600 0.013 0.000 1.030 44 S CA 2.026 60.241 58.200 0.025 0.000 1.002 44 S CB -0.292 62.913 63.200 0.007 0.000 0.829 44 S HN 0.647 nan 8.310 nan 0.000 0.467 45 S N 1.188 116.879 115.700 -0.014 0.000 2.382 45 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 45 S C 1.707 176.313 174.600 0.011 0.000 1.027 45 S CA 1.181 59.369 58.200 -0.021 0.000 0.991 45 S CB -0.327 62.841 63.200 -0.054 0.000 0.823 45 S HN 0.475 nan 8.310 nan 0.000 0.469 46 L N -1.379 119.869 121.223 0.042 0.000 2.270 46 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 46 L C 0.396 177.414 176.870 0.247 0.000 1.104 46 L CA 0.781 55.700 54.840 0.131 0.000 0.804 46 L CB 0.066 42.218 42.059 0.154 0.000 0.937 46 L HN 0.282 nan 8.230 nan 0.000 0.450 47 Y N 0.794 121.114 120.300 0.033 0.000 2.535 47 Y HA 0.278 4.828 4.550 0.000 0.000 0.351 47 Y C -1.813 174.082 175.900 -0.010 0.000 1.050 47 Y CA -2.660 55.443 58.100 0.006 0.000 1.168 47 Y CB 0.662 39.100 38.460 -0.037 0.000 1.116 47 Y HN -0.118 nan 8.280 nan 0.000 0.654 48 P HA -0.210 nan 4.420 nan 0.000 0.222 48 P C 0.470 177.670 177.300 -0.167 0.000 1.142 48 P CA 1.483 64.510 63.100 -0.123 0.000 0.788 48 P CB 0.472 32.111 31.700 -0.102 0.000 0.767 49 E N -0.657 119.329 120.200 -0.357 0.000 2.478 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 49 E C 1.576 178.136 176.600 -0.068 0.000 1.046 49 E CA 0.440 56.682 56.400 -0.263 0.000 0.870 49 E CB -0.287 29.151 29.700 -0.436 0.000 0.818 49 E HN 0.327 nan 8.360 nan 0.000 0.527 50 L N -0.364 120.866 121.223 0.010 0.000 2.906 50 L HA 0.172 4.512 4.340 -0.000 0.000 0.255 50 L C 1.478 178.383 176.870 0.058 0.000 1.166 50 L CA -0.099 54.799 54.840 0.096 0.000 0.977 50 L CB 0.510 42.673 42.059 0.174 0.000 1.313 50 L HN 0.033 nan 8.230 nan 0.000 0.549 51 S N 0.384 116.099 115.700 0.025 0.000 2.370 51 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 51 S C 1.782 176.397 174.600 0.025 0.000 1.033 51 S CA 1.796 60.006 58.200 0.018 0.000 1.011 51 S CB 0.006 63.203 63.200 -0.004 0.000 0.852 51 S HN 0.505 nan 8.310 nan 0.000 0.457 52 E N 0.653 120.869 120.200 0.028 0.000 2.058 52 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 52 E C 1.952 178.585 176.600 0.054 0.000 0.997 52 E CA 1.443 57.864 56.400 0.035 0.000 0.801 52 E CB -0.062 29.659 29.700 0.034 0.000 0.746 52 E HN 0.307 nan 8.360 nan 0.000 0.450 53 V N 1.302 121.260 119.914 0.074 0.000 2.358 53 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 53 V C 2.395 178.536 176.094 0.077 0.000 1.047 53 V CA 1.612 63.968 62.300 0.095 0.000 1.035 53 V CB -0.397 31.503 31.823 0.128 0.000 0.658 53 V HN 0.348 nan 8.190 nan 0.000 0.452 54 I N -0.328 120.277 120.570 0.058 0.000 2.226 54 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 54 I C 2.688 178.838 176.117 0.056 0.000 1.100 54 I CA 1.576 62.907 61.300 0.052 0.000 1.374 54 I CB -0.443 37.580 38.000 0.039 0.000 1.057 54 I HN 0.367 nan 8.210 nan 0.000 0.413 55 Q N 0.797 120.623 119.800 0.043 0.000 2.135 55 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 55 Q C 2.187 178.219 176.000 0.052 0.000 0.981 55 Q CA 1.476 57.299 55.803 0.033 0.000 0.856 55 Q CB -0.083 28.664 28.738 0.014 0.000 0.902 55 Q HN 0.463 nan 8.270 nan 0.000 0.425 56 K N 0.382 120.823 120.400 0.068 0.000 2.097 56 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 56 K C 2.039 178.720 176.600 0.135 0.000 1.049 56 K CA 0.976 57.317 56.287 0.090 0.000 0.933 56 K CB -0.079 32.477 32.500 0.093 0.000 0.717 56 K HN 0.189 nan 8.250 nan 0.000 0.442 57 L N 0.896 122.207 121.223 0.147 0.000 2.056 57 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 57 L C 2.469 179.449 176.870 0.182 0.000 1.078 57 L CA 1.296 56.262 54.840 0.210 0.000 0.749 57 L CB -0.478 41.679 42.059 0.163 0.000 0.901 57 L HN 0.234 nan 8.230 nan 0.000 0.433 58 Q N -0.160 119.712 119.800 0.120 0.000 2.119 58 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 58 Q C 2.055 178.122 176.000 0.111 0.000 0.972 58 Q CA 1.171 57.034 55.803 0.100 0.000 0.847 58 Q CB -0.137 28.634 28.738 0.055 0.000 0.903 58 Q HN 0.519 nan 8.270 nan 0.000 0.433 59 N N 0.939 119.695 118.700 0.093 0.000 2.120 59 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 59 N C 1.233 176.836 175.510 0.154 0.000 1.024 59 N CA 1.324 54.433 53.050 0.098 0.000 0.852 59 N CB -0.180 38.348 38.487 0.069 0.000 1.003 59 N HN 0.254 nan 8.380 nan 0.000 0.424 60 D N 1.102 121.594 120.400 0.153 0.000 2.144 60 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 60 D C 2.008 178.280 176.300 -0.047 0.000 0.984 60 D CA 0.392 54.472 54.000 0.134 0.000 0.834 60 D CB -0.132 40.726 40.800 0.098 0.000 0.955 60 D HN 0.201 nan 8.370 nan 0.000 0.465 61 I N 0.252 120.846 120.570 0.040 0.000 2.315 61 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 61 I C 2.253 178.344 176.117 -0.043 0.000 1.117 61 I CA 0.698 61.993 61.300 -0.009 0.000 1.404 61 I CB -0.977 37.070 38.000 0.078 0.000 1.071 61 I HN -0.048 nan 8.210 nan 0.000 0.419 62 F N 1.605 121.498 119.950 -0.095 0.000 2.186 62 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 62 F C 2.698 178.414 175.800 -0.139 0.000 1.090 62 F CA 1.462 59.401 58.000 -0.103 0.000 1.307 62 F CB -0.005 38.957 39.000 -0.064 0.000 1.019 62 F HN -0.056 nan 8.300 nan 0.000 0.489 63 S N 0.870 116.587 115.700 0.028 0.000 2.355 63 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 63 S C 2.104 176.491 174.600 -0.353 0.000 1.031 63 S CA 1.536 59.697 58.200 -0.066 0.000 0.993 63 S CB -0.476 62.803 63.200 0.132 0.000 0.859 63 S HN 0.364 nan 8.310 nan 0.000 0.453 64 I N 1.148 121.345 120.570 -0.621 0.000 2.127 64 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 64 I C 2.739 178.482 176.117 -0.623 0.000 1.075 64 I CA 1.347 62.138 61.300 -0.849 0.000 1.334 64 I CB -0.526 36.983 38.000 -0.817 0.000 1.040 64 I HN 0.314 nan 8.210 nan 0.000 0.405 65 S N -0.116 115.307 115.700 -0.460 0.000 2.365 65 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 65 S C 2.282 176.645 174.600 -0.395 0.000 1.039 65 S CA 2.249 60.213 58.200 -0.394 0.000 1.033 65 S CB -0.359 62.611 63.200 -0.384 0.000 0.887 65 S HN 0.430 nan 8.310 nan 0.000 0.447 66 S N 0.595 116.008 115.700 -0.478 0.000 2.353 66 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 66 S C 1.865 176.394 174.600 -0.119 0.000 1.035 66 S CA 1.727 59.694 58.200 -0.388 0.000 1.025 66 S CB -0.602 62.361 63.200 -0.396 0.000 0.902 66 S HN 0.678 nan 8.310 nan 0.000 0.440 67 E N 0.258 120.385 120.200 -0.122 0.000 2.058 67 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 67 E C 2.049 178.648 176.600 -0.002 0.000 0.997 67 E CA 1.353 57.753 56.400 0.001 0.000 0.801 67 E CB -0.287 29.446 29.700 0.056 0.000 0.746 67 E HN 0.541 nan 8.360 nan 0.000 0.450 68 I N 0.930 121.417 120.570 -0.138 0.000 2.423 68 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 68 I C 2.084 178.188 176.117 -0.023 0.000 1.151 68 I CA 0.680 61.930 61.300 -0.083 0.000 1.421 68 I CB -0.128 37.767 38.000 -0.175 0.000 1.079 68 I HN 0.040 nan 8.210 nan 0.000 0.431 69 A N -0.034 122.781 122.820 -0.009 0.000 2.278 69 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 69 A C 1.745 179.460 177.584 0.219 0.000 1.213 69 A CA 0.738 52.819 52.037 0.074 0.000 0.840 69 A CB -0.435 18.572 19.000 0.012 0.000 0.866 69 A HN 0.553 nan 8.150 nan 0.000 0.489 70 G N -1.486 107.403 108.800 0.148 0.000 2.232 70 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 70 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 70 G C 0.026 174.910 174.900 -0.026 0.000 0.996 70 G CA -0.001 45.121 45.100 0.038 0.000 0.626 70 G HN 0.407 nan 8.290 nan 0.000 0.509 71 F N 3.784 123.710 119.950 -0.039 0.000 2.626 71 F HA 0.398 4.925 4.527 -0.000 0.000 0.353 71 F C 0.945 176.740 175.800 -0.008 0.000 1.230 71 F CA -1.517 56.469 58.000 -0.024 0.000 1.298 71 F CB -0.168 38.810 39.000 -0.036 0.000 1.670 71 F HN -0.025 nan 8.300 nan 0.000 0.633 75 F N 2.670 122.643 119.950 0.037 0.000 2.466 75 F HA 0.383 4.910 4.527 -0.000 0.000 0.363 75 F C 0.883 176.693 175.800 0.017 0.000 1.109 75 F CA -0.360 57.658 58.000 0.029 0.000 1.161 75 F CB 0.359 39.398 39.000 0.065 0.000 1.117 75 F HN 0.211 nan 8.300 nan 0.000 0.539 76 S N 3.581 119.104 115.700 -0.295 0.000 2.646 76 S HA 0.214 4.684 4.470 -0.000 0.000 0.276 76 S C 0.695 175.174 174.600 -0.200 0.000 1.222 76 S CA -0.912 57.181 58.200 -0.178 0.000 1.014 76 S CB 1.369 64.489 63.200 -0.133 0.000 0.991 76 S HN 0.686 nan 8.310 nan 0.000 0.533 77 D N 0.523 120.886 120.400 -0.062 0.000 2.384 77 D HA -0.109 4.531 4.640 -0.000 0.000 0.222 77 D C 1.410 177.694 176.300 -0.027 0.000 0.976 77 D CA 0.730 54.725 54.000 -0.008 0.000 0.915 77 D CB 0.022 40.832 40.800 0.015 0.000 0.896 77 D HN 0.832 nan 8.370 nan 0.000 0.523 78 E N 0.933 121.086 120.200 -0.078 0.000 2.204 78 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 78 E C 1.681 178.244 176.600 -0.061 0.000 0.989 78 E CA 0.643 57.006 56.400 -0.062 0.000 0.824 78 E CB 0.302 29.955 29.700 -0.078 0.000 0.756 78 E HN -0.032 nan 8.360 nan 0.000 0.477 79 K N 0.264 120.574 120.400 -0.151 0.000 2.057 79 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 79 K C 2.177 178.893 176.600 0.193 0.000 1.049 79 K CA 0.939 57.171 56.287 -0.093 0.000 0.931 79 K CB -0.541 31.630 32.500 -0.549 0.000 0.714 79 K HN 0.112 nan 8.250 nan 0.000 0.440 80 V N 2.273 122.306 119.914 0.200 0.000 2.295 80 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 80 V C 2.337 178.489 176.094 0.097 0.000 1.049 80 V CA 1.576 63.996 62.300 0.201 0.000 1.024 80 V CB -0.397 31.525 31.823 0.165 0.000 0.648 80 V HN 0.237 nan 8.190 nan 0.000 0.447 81 K N 0.693 121.131 120.400 0.062 0.000 2.113 81 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 81 K C 2.256 178.882 176.600 0.043 0.000 1.047 81 K CA 1.636 57.946 56.287 0.038 0.000 0.928 81 K CB -1.028 31.485 32.500 0.021 0.000 0.716 81 K HN 0.575 nan 8.250 nan 0.000 0.446 82 G N 1.704 110.538 108.800 0.058 0.000 2.442 82 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 82 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 82 G C 1.503 176.448 174.900 0.075 0.000 1.141 82 G CA 0.422 45.561 45.100 0.066 0.000 0.763 82 G HN 0.107 nan 8.290 nan 0.000 0.554 83 I N 1.185 121.799 120.570 0.073 0.000 2.233 83 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 83 I C 2.572 178.705 176.117 0.027 0.000 1.093 83 I CA 0.842 62.158 61.300 0.026 0.000 1.380 83 I CB -1.367 36.574 38.000 -0.099 0.000 1.067 83 I HN 0.345 nan 8.210 nan 0.000 0.413 84 E N 0.663 120.877 120.200 0.023 0.000 2.118 84 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 84 E C 2.023 178.642 176.600 0.032 0.000 0.992 84 E CA 1.291 57.705 56.400 0.024 0.000 0.804 84 E CB -0.153 29.560 29.700 0.022 0.000 0.741 84 E HN 0.547 nan 8.360 nan 0.000 0.458 85 E N 1.073 121.293 120.200 0.032 0.000 2.072 85 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 85 E C 2.118 178.737 176.600 0.031 0.000 0.985 85 E CA 0.650 57.063 56.400 0.023 0.000 0.801 85 E CB 0.019 29.729 29.700 0.017 0.000 0.750 85 E HN 0.203 nan 8.360 nan 0.000 0.452 86 L N 0.693 121.956 121.223 0.067 0.000 2.046 86 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 86 L C 2.566 179.555 176.870 0.198 0.000 1.077 86 L CA 0.945 55.867 54.840 0.138 0.000 0.747 86 L CB -0.360 41.823 42.059 0.207 0.000 0.896 86 L HN 0.271 nan 8.230 nan 0.000 0.432 87 I N -0.541 120.109 120.570 0.133 0.000 2.151 87 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 87 I C 2.512 178.691 176.117 0.104 0.000 1.080 87 I CA 1.729 63.102 61.300 0.121 0.000 1.339 87 I CB -0.563 37.478 38.000 0.069 0.000 1.039 87 I HN 0.304 nan 8.210 nan 0.000 0.409 88 T N 0.769 115.359 114.554 0.060 0.000 2.674 88 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 88 T C 1.697 176.403 174.700 0.010 0.000 1.039 88 T CA 1.588 63.707 62.100 0.032 0.000 1.150 88 T CB -0.329 68.546 68.868 0.012 0.000 0.864 88 T HN 0.300 nan 8.240 nan 0.000 0.427 89 N N 0.431 119.109 118.700 -0.036 0.000 2.166 89 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 89 N C 1.593 177.011 175.510 -0.154 0.000 1.019 89 N CA 1.070 54.044 53.050 -0.126 0.000 0.856 89 N CB -0.494 37.859 38.487 -0.222 0.000 0.993 89 N HN 0.438 nan 8.380 nan 0.000 0.426 90 Y N 1.310 121.610 120.300 -0.001 0.000 2.263 90 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 90 Y C 2.488 178.381 175.900 -0.011 0.000 1.130 90 Y CA 0.680 58.775 58.100 -0.009 0.000 1.179 90 Y CB -0.335 38.116 38.460 -0.015 0.000 0.998 90 Y HN -0.007 nan 8.280 nan 0.000 0.532 91 S N -0.239 115.544 115.700 0.139 0.000 2.447 91 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 91 S C 1.771 176.402 174.600 0.050 0.000 1.006 91 S CA 0.828 59.079 58.200 0.084 0.000 0.957 91 S CB -0.212 63.031 63.200 0.073 0.000 0.773 91 S HN 0.433 nan 8.310 nan 0.000 0.507 92 K N 1.071 121.490 120.400 0.032 0.000 2.360 92 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 92 K C 1.751 178.361 176.600 0.015 0.000 1.046 92 K CA 0.893 57.187 56.287 0.011 0.000 0.945 92 K CB -0.045 32.448 32.500 -0.013 0.000 0.750 92 K HN 0.438 nan 8.250 nan 0.000 0.464 93 E N 0.247 120.465 120.200 0.031 0.000 2.385 93 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 93 E C -0.028 176.586 176.600 0.024 0.000 1.013 93 E CA 0.056 56.475 56.400 0.032 0.000 0.866 93 E CB 0.310 30.045 29.700 0.058 0.000 0.832 93 E HN 0.169 nan 8.360 nan 0.000 0.500 94 L N 1.633 122.871 121.223 0.026 0.000 2.343 94 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 94 L C 0.646 177.526 176.870 0.016 0.000 1.056 94 L CA -0.815 54.034 54.840 0.016 0.000 0.804 94 L CB 1.035 43.103 42.059 0.015 0.000 1.203 94 L HN -0.070 nan 8.230 nan 0.000 0.440 95 E N 1.542 121.749 120.200 0.012 0.000 2.376 95 E HA 0.310 4.660 4.350 -0.000 0.000 0.254 95 E C -2.161 174.448 176.600 0.016 0.000 1.213 95 E CA -1.600 54.807 56.400 0.012 0.000 0.945 95 E CB 0.014 29.720 29.700 0.009 0.000 1.057 95 E HN 0.345 nan 8.360 nan 0.000 0.479 96 P HA 0.134 nan 4.420 nan 0.000 0.276 96 P C -0.654 176.651 177.300 0.009 0.000 1.230 96 P CA -0.405 62.701 63.100 0.010 0.000 0.776 96 P CB 0.355 32.057 31.700 0.004 0.000 0.888 97 L N 4.156 125.385 121.223 0.010 0.000 2.292 97 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 97 L C 0.685 177.535 176.870 -0.033 0.000 1.065 97 L CA 0.262 55.105 54.840 0.006 0.000 0.806 97 L CB 0.534 42.616 42.059 0.038 0.000 1.175 97 L HN 0.316 nan 8.230 nan 0.000 0.431 98 R N 3.534 124.017 120.500 -0.029 0.000 2.662 98 R HA 0.400 4.740 4.340 -0.000 0.000 0.396 98 R C -0.757 175.516 176.300 -0.044 0.000 1.096 98 R CA -0.261 55.813 56.100 -0.043 0.000 1.081 98 R CB 0.152 30.445 30.300 -0.011 0.000 1.382 98 R HN 0.625 nan 8.270 nan 0.000 0.580 99 N N 0.016 118.673 118.700 -0.072 0.000 2.708 99 N HA 0.260 5.000 4.740 -0.000 0.000 0.257 99 N C -1.410 174.045 175.510 -0.092 0.000 1.373 99 N CA -0.560 52.486 53.050 -0.005 0.000 0.843 99 N CB 1.471 40.014 38.487 0.093 0.000 1.503 99 N HN -0.125 nan 8.380 nan 0.000 0.504 100 F N 0.927 120.982 119.950 0.174 0.000 2.420 100 F HA 0.291 4.818 4.527 0.000 0.000 0.352 100 F C 0.736 176.642 175.800 0.176 0.000 1.108 100 F CA -0.509 57.570 58.000 0.133 0.000 1.162 100 F CB 0.929 39.962 39.000 0.054 0.000 1.118 100 F HN -0.033 nan 8.300 nan 0.000 0.510 101 V N 5.747 125.862 119.914 0.335 0.000 2.498 101 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 101 V C 0.193 176.402 176.094 0.193 0.000 1.048 101 V CA -0.636 61.831 62.300 0.279 0.000 0.967 101 V CB 1.231 33.273 31.823 0.364 0.000 0.988 101 V HN 0.520 nan 8.190 nan 0.000 0.473 102 L N 6.186 127.456 121.223 0.079 0.000 2.334 102 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 102 L C -2.365 174.342 176.870 -0.270 0.000 1.036 102 L CA -2.065 52.748 54.840 -0.045 0.000 0.807 102 L CB 1.710 43.788 42.059 0.031 0.000 1.231 102 L HN 0.402 nan 8.230 nan 0.000 0.438 103 P HA 0.174 nan 4.420 nan 0.000 0.262 103 P C -0.147 177.021 177.300 -0.219 0.000 1.182 103 P CA 0.284 63.030 63.100 -0.591 0.000 0.761 103 P CB 0.618 32.122 31.700 -0.327 0.000 0.795 104 G N 0.670 109.409 108.800 -0.102 0.000 2.315 104 G HA2 0.533 4.493 3.960 -0.000 0.000 0.294 104 G HA3 0.533 4.493 3.960 -0.000 0.000 0.294 104 G C -0.387 174.524 174.900 0.020 0.000 1.300 104 G CA 0.553 45.631 45.100 -0.036 0.000 0.843 104 G HN 0.802 nan 8.290 nan 0.000 0.527 105 G N -0.958 107.851 108.800 0.015 0.000 2.503 105 G HA2 0.096 4.056 3.960 -0.000 0.000 0.235 105 G HA3 0.096 4.056 3.960 -0.000 0.000 0.235 105 G C 0.267 175.199 174.900 0.053 0.000 1.179 105 G CA 0.568 45.691 45.100 0.039 0.000 0.944 105 G HN 1.894 nan 8.290 nan 0.000 0.580 106 H N 0.845 119.910 119.070 -0.009 0.000 2.897 106 H HA 0.212 4.768 4.556 -0.000 0.000 0.347 106 H C 1.946 177.286 175.328 0.020 0.000 1.068 106 H CA 0.749 56.798 56.048 0.002 0.000 1.426 106 H CB 0.871 30.614 29.762 -0.032 0.000 1.410 106 H HN 0.589 nan 8.280 nan 0.000 0.597 107 I N 4.810 125.309 120.570 -0.117 0.000 2.264 107 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 107 I C 2.258 178.578 176.117 0.338 0.000 1.111 107 I CA 2.008 63.361 61.300 0.088 0.000 1.382 107 I CB -0.651 37.386 38.000 0.061 0.000 1.060 107 I HN 0.723 nan 8.210 nan 0.000 0.418 108 A N -1.214 121.921 122.820 0.525 0.000 1.969 108 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 108 A C 2.480 180.160 177.584 0.161 0.000 1.169 108 A CA 1.755 53.998 52.037 0.345 0.000 0.635 108 A CB -1.098 18.014 19.000 0.186 0.000 0.810 108 A HN 0.484 nan 8.150 nan 0.000 0.445 109 S N -0.251 115.511 115.700 0.103 0.000 2.356 109 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 109 S C 2.260 176.926 174.600 0.109 0.000 1.032 109 S CA 1.938 60.138 58.200 0.001 0.000 1.005 109 S CB -0.396 62.810 63.200 0.010 0.000 0.867 109 S HN 0.577 nan 8.310 nan 0.000 0.449 110 S N 0.500 116.269 115.700 0.114 0.000 2.370 110 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 110 S C 1.462 176.037 174.600 -0.043 0.000 1.033 110 S CA 1.442 59.658 58.200 0.027 0.000 1.011 110 S CB -0.550 62.559 63.200 -0.152 0.000 0.852 110 S HN 0.628 nan 8.310 nan 0.000 0.457 111 F N 1.135 121.130 119.950 0.077 0.000 2.325 111 F HA 0.090 4.617 4.527 0.000 0.000 0.299 111 F C 1.939 177.759 175.800 0.033 0.000 1.090 111 F CA 0.480 58.513 58.000 0.056 0.000 1.392 111 F CB -0.254 38.774 39.000 0.047 0.000 1.053 111 F HN 0.119 nan 8.300 nan 0.000 0.521 112 L N -0.927 120.380 121.223 0.140 0.000 2.056 112 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 112 L C 2.558 179.420 176.870 -0.013 0.000 1.078 112 L CA 1.095 55.938 54.840 0.005 0.000 0.749 112 L CB -0.693 41.281 42.059 -0.141 0.000 0.901 112 L HN 0.211 nan 8.230 nan 0.000 0.433 113 H N -0.580 118.507 119.070 0.028 0.000 2.421 113 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 113 H C 2.181 177.539 175.328 0.050 0.000 1.087 113 H CA 1.321 57.397 56.048 0.047 0.000 1.330 113 H CB 0.115 29.893 29.762 0.027 0.000 1.388 113 H HN 0.247 nan 8.280 nan 0.000 0.526 114 L N 0.565 121.884 121.223 0.161 0.000 2.109 114 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 114 L C 2.435 179.379 176.870 0.122 0.000 1.086 114 L CA 1.330 56.242 54.840 0.120 0.000 0.760 114 L CB -0.851 41.276 42.059 0.113 0.000 0.910 114 L HN 0.133 nan 8.230 nan 0.000 0.437 115 A N 0.378 123.274 122.820 0.127 0.000 1.902 115 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 115 A C 2.432 180.061 177.584 0.075 0.000 1.181 115 A CA 1.751 53.846 52.037 0.097 0.000 0.623 115 A CB -0.670 18.378 19.000 0.080 0.000 0.818 115 A HN 0.498 nan 8.150 nan 0.000 0.443 116 R N -0.277 120.268 120.500 0.074 0.000 2.091 116 R HA -0.140 4.199 4.340 -0.000 0.000 0.238 116 R C 2.241 178.585 176.300 0.073 0.000 1.136 116 R CA 1.638 57.782 56.100 0.074 0.000 0.959 116 R CB -0.443 29.920 30.300 0.104 0.000 0.856 116 R HN 0.426 nan 8.270 nan 0.000 0.437 117 A N 0.216 123.086 122.820 0.083 0.000 1.930 117 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 117 A C 2.213 179.827 177.584 0.050 0.000 1.175 117 A CA 1.506 53.581 52.037 0.063 0.000 0.627 117 A CB -0.295 18.742 19.000 0.062 0.000 0.815 117 A HN 0.247 nan 8.150 nan 0.000 0.443 118 V N -1.338 118.610 119.914 0.058 0.000 2.591 118 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 118 V C 2.567 178.687 176.094 0.044 0.000 1.053 118 V CA 1.522 63.852 62.300 0.050 0.000 1.068 118 V CB -0.972 30.886 31.823 0.059 0.000 0.689 118 V HN 0.790 nan 8.190 nan 0.000 0.462 119 C N 0.695 120.025 119.300 0.049 0.000 2.446 119 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 119 C C 3.020 178.033 174.990 0.037 0.000 1.275 119 C CA 1.039 60.084 59.018 0.045 0.000 1.727 119 C CB -0.928 26.838 27.740 0.044 0.000 2.010 119 C HN 0.523 nan 8.230 nan 0.000 0.486 120 R N 0.089 120.609 120.500 0.033 0.000 2.120 120 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 120 R C 2.512 178.824 176.300 0.021 0.000 1.123 120 R CA 1.671 57.786 56.100 0.024 0.000 0.975 120 R CB -0.420 29.892 30.300 0.020 0.000 0.866 120 R HN 0.623 nan 8.270 nan 0.000 0.446 121 R N 0.732 121.245 120.500 0.023 0.000 2.075 121 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 121 R C 2.107 178.418 176.300 0.018 0.000 1.126 121 R CA 1.485 57.596 56.100 0.018 0.000 0.963 121 R CB -0.244 30.068 30.300 0.019 0.000 0.858 121 R HN 0.184 nan 8.270 nan 0.000 0.435 122 A N 0.965 123.798 122.820 0.022 0.000 1.933 122 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 122 A C 2.062 179.659 177.584 0.022 0.000 1.175 122 A CA 1.582 53.630 52.037 0.018 0.000 0.628 122 A CB -0.621 18.392 19.000 0.021 0.000 0.814 122 A HN 0.622 nan 8.150 nan 0.000 0.444 123 E N -0.143 120.075 120.200 0.030 0.000 2.085 123 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 123 E C 2.265 178.882 176.600 0.028 0.000 0.994 123 E CA 1.232 57.654 56.400 0.036 0.000 0.801 123 E CB -0.113 29.608 29.700 0.035 0.000 0.743 123 E HN 0.604 nan 8.360 nan 0.000 0.453 124 R N -0.059 120.453 120.500 0.020 0.000 2.091 124 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 124 R C 2.582 178.891 176.300 0.014 0.000 1.136 124 R CA 1.519 57.628 56.100 0.015 0.000 0.959 124 R CB -0.253 30.052 30.300 0.009 0.000 0.856 124 R HN 0.082 nan 8.270 nan 0.000 0.437 125 S N 0.444 116.151 115.700 0.012 0.000 2.383 125 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 125 S C 2.107 176.713 174.600 0.011 0.000 1.026 125 S CA 0.963 59.168 58.200 0.007 0.000 0.981 125 S CB -0.027 63.174 63.200 0.001 0.000 0.818 125 S HN 0.071 nan 8.310 nan 0.000 0.472 126 V N 1.311 121.236 119.914 0.017 0.000 2.453 126 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 126 V C 2.263 178.382 176.094 0.043 0.000 1.048 126 V CA 1.043 63.362 62.300 0.031 0.000 1.049 126 V CB -0.563 31.285 31.823 0.041 0.000 0.672 126 V HN 0.320 nan 8.190 nan 0.000 0.457 127 V N 0.000 119.936 119.914 0.037 0.000 2.343 127 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 127 V C 2.585 178.694 176.094 0.025 0.000 1.051 127 V CA 2.639 64.959 62.300 0.033 0.000 1.036 127 V CB -0.886 30.953 31.823 0.026 0.000 0.654 127 V HN 0.604 nan 8.190 nan 0.000 0.451 128 T N 0.157 114.723 114.554 0.019 0.000 2.788 128 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 128 T C 1.743 176.452 174.700 0.016 0.000 1.044 128 T CA 1.239 63.347 62.100 0.014 0.000 1.139 128 T CB -0.279 68.595 68.868 0.010 0.000 0.867 128 T HN 0.176 nan 8.240 nan 0.000 0.454 129 L N 0.648 121.883 121.223 0.021 0.000 2.465 129 L HA 0.149 4.489 4.340 -0.000 0.000 0.224 129 L C 1.921 178.809 176.870 0.031 0.000 1.145 129 L CA 0.738 55.593 54.840 0.025 0.000 0.834 129 L CB -0.785 41.292 42.059 0.030 0.000 0.944 129 L HN 0.183 nan 8.230 nan 0.000 0.451 130 L N -0.764 120.478 121.223 0.031 0.000 2.131 130 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 130 L C 1.457 178.337 176.870 0.017 0.000 1.092 130 L CA 1.265 56.121 54.840 0.027 0.000 0.759 130 L CB -0.442 41.633 42.059 0.027 0.000 0.903 130 L HN 0.065 nan 8.230 nan 0.000 0.435 131 K N -0.393 120.016 120.400 0.014 0.000 2.149 131 K HA 0.021 4.341 4.320 -0.000 0.000 0.245 131 K C 1.038 177.643 176.600 0.010 0.000 1.024 131 K CA 0.145 56.438 56.287 0.010 0.000 0.899 131 K CB 0.379 32.884 32.500 0.008 0.000 1.038 131 K HN 0.073 nan 8.250 nan 0.000 0.496 132 E N 0.030 120.234 120.200 0.007 0.000 3.562 132 E HA -0.252 4.098 4.350 -0.000 0.000 0.298 132 E C -1.012 175.592 176.600 0.007 0.000 0.830 132 E CA 1.515 57.918 56.400 0.006 0.000 1.013 132 E CB -2.007 27.696 29.700 0.006 0.000 1.510 132 E HN 0.798 nan 8.360 nan 0.000 0.463 133 S N -1.260 114.445 115.700 0.009 0.000 3.405 133 S HA -0.275 4.195 4.470 -0.000 0.000 0.373 133 S C 0.565 175.175 174.600 0.016 0.000 0.939 133 S CA 1.501 59.707 58.200 0.010 0.000 1.295 133 S CB -1.199 62.003 63.200 0.003 0.000 0.919 133 S HN 0.424 nan 8.310 nan 0.000 0.535 134 K N 0.139 120.554 120.400 0.025 0.000 2.373 134 K HA 0.529 4.849 4.320 -0.000 0.000 0.202 134 K C 0.471 177.105 176.600 0.057 0.000 1.025 134 K CA 0.660 56.965 56.287 0.030 0.000 1.115 134 K CB 0.854 33.366 32.500 0.021 0.000 0.858 134 K HN 0.782 nan 8.250 nan 0.000 0.525 135 A N 0.767 123.634 122.820 0.077 0.000 2.594 135 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 135 A C -1.499 176.125 177.584 0.067 0.000 1.061 135 A CA -0.917 51.224 52.037 0.174 0.000 0.689 135 A CB 1.165 20.282 19.000 0.195 0.000 1.280 135 A HN -0.035 nan 8.150 nan 0.000 0.406 136 K N 0.333 120.645 120.400 -0.145 0.000 2.219 136 K HA 0.283 4.603 4.320 -0.000 0.000 0.258 136 K C 0.972 177.428 176.600 -0.240 0.000 1.008 136 K CA 0.298 56.329 56.287 -0.428 0.000 0.928 136 K CB 0.594 32.498 32.500 -0.993 0.000 0.983 136 K HN 0.765 nan 8.250 nan 0.000 0.484 137 E N 0.828 120.950 120.200 -0.129 0.000 2.358 137 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 137 E C 1.296 177.898 176.600 0.004 0.000 1.010 137 E CA 0.284 56.665 56.400 -0.032 0.000 0.856 137 E CB 0.277 29.969 29.700 -0.014 0.000 0.795 137 E HN 0.389 nan 8.360 nan 0.000 0.504 138 V N -0.074 119.818 119.914 -0.037 0.000 2.591 138 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 138 V C 1.455 177.696 176.094 0.245 0.000 1.053 138 V CA 1.745 64.109 62.300 0.106 0.000 1.068 138 V CB -0.285 31.624 31.823 0.143 0.000 0.689 138 V HN 0.389 nan 8.190 nan 0.000 0.462 139 H N 0.346 119.489 119.070 0.122 0.000 2.293 139 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 139 H C 2.387 177.783 175.328 0.115 0.000 1.082 139 H CA 1.358 57.432 56.048 0.043 0.000 1.308 139 H CB -0.203 29.529 29.762 -0.050 0.000 1.375 139 H HN 0.543 nan 8.280 nan 0.000 0.495 140 A N 1.164 124.116 122.820 0.219 0.000 1.902 140 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 140 A C 2.183 179.854 177.584 0.145 0.000 1.181 140 A CA 1.833 53.958 52.037 0.147 0.000 0.623 140 A CB -0.355 18.702 19.000 0.095 0.000 0.818 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 K N -1.099 119.396 120.400 0.158 0.000 2.026 141 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 141 K C 1.806 178.510 176.600 0.172 0.000 1.048 141 K CA 1.864 58.235 56.287 0.140 0.000 0.929 141 K CB -0.708 31.873 32.500 0.135 0.000 0.713 141 K HN 0.500 nan 8.250 nan 0.000 0.439 142 Y N 0.902 121.291 120.300 0.149 0.000 2.097 142 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 142 Y C 1.665 177.636 175.900 0.119 0.000 1.152 142 Y CA 2.055 60.258 58.100 0.172 0.000 1.136 142 Y CB -0.259 38.379 38.460 0.296 0.000 0.975 142 Y HN 0.024 nan 8.280 nan 0.000 0.498 143 L N 0.453 121.810 121.223 0.223 0.000 2.079 143 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 143 L C 2.575 179.450 176.870 0.008 0.000 1.081 143 L CA 1.705 56.609 54.840 0.106 0.000 0.752 143 L CB -0.833 41.305 42.059 0.131 0.000 0.896 143 L HN 0.436 nan 8.230 nan 0.000 0.433 144 N N 0.656 119.370 118.700 0.023 0.000 2.058 144 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 144 N C 2.015 177.505 175.510 -0.033 0.000 1.037 144 N CA 1.524 54.576 53.050 0.003 0.000 0.848 144 N CB 0.092 38.591 38.487 0.020 0.000 1.021 144 N HN 0.131 nan 8.380 nan 0.000 0.422 145 R N 0.695 121.156 120.500 -0.065 0.000 2.115 145 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 145 R C 2.027 178.248 176.300 -0.132 0.000 1.111 145 R CA 0.349 56.396 56.100 -0.088 0.000 0.976 145 R CB -0.933 29.308 30.300 -0.099 0.000 0.870 145 R HN 0.286 nan 8.270 nan 0.000 0.445 146 L N 0.522 121.611 121.223 -0.224 0.000 2.017 146 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 146 L C 1.919 178.746 176.870 -0.071 0.000 1.073 146 L CA 2.306 57.023 54.840 -0.204 0.000 0.745 146 L CB -1.012 40.894 42.059 -0.254 0.000 0.894 146 L HN 0.319 nan 8.230 nan 0.000 0.432 147 S N -2.014 113.664 115.700 -0.036 0.000 2.400 147 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 147 S C 1.948 176.568 174.600 0.033 0.000 1.025 147 S CA 1.380 59.584 58.200 0.008 0.000 0.993 147 S CB -0.838 62.370 63.200 0.013 0.000 0.808 147 S HN 0.519 nan 8.310 nan 0.000 0.478 148 S N 1.716 117.425 115.700 0.016 0.000 2.395 148 S HA 0.136 4.606 4.470 -0.000 0.000 0.225 148 S C 1.679 176.327 174.600 0.080 0.000 1.027 148 S CA 0.864 59.095 58.200 0.052 0.000 0.965 148 S CB -0.513 62.698 63.200 0.018 0.000 0.812 148 S HN 0.467 nan 8.310 nan 0.000 0.482 149 L N 2.131 123.365 121.223 0.018 0.000 2.056 149 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 149 L C 1.873 178.719 176.870 -0.040 0.000 1.078 149 L CA 1.595 56.434 54.840 -0.002 0.000 0.749 149 L CB -0.679 41.363 42.059 -0.028 0.000 0.901 149 L HN 0.255 nan 8.230 nan 0.000 0.433 150 L N -1.463 119.743 121.223 -0.030 0.000 2.127 150 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 150 L C 2.464 179.266 176.870 -0.113 0.000 1.089 150 L CA 1.596 56.395 54.840 -0.068 0.000 0.757 150 L CB -0.700 41.345 42.059 -0.024 0.000 0.899 150 L HN 0.344 nan 8.230 nan 0.000 0.434 151 F N 0.121 119.983 119.950 -0.147 0.000 2.113 151 F HA -0.192 4.335 4.527 0.000 0.000 0.297 151 F C 2.275 177.976 175.800 -0.165 0.000 1.103 151 F CA 1.459 59.356 58.000 -0.171 0.000 1.248 151 F CB -0.098 38.864 39.000 -0.063 0.000 0.999 151 F HN -0.271 nan 8.300 nan 0.000 0.475 152 V N 1.039 120.890 119.914 -0.104 0.000 2.343 152 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 152 V C 2.432 178.349 176.094 -0.295 0.000 1.051 152 V CA 2.002 64.201 62.300 -0.169 0.000 1.036 152 V CB -0.742 31.079 31.823 -0.003 0.000 0.654 152 V HN 0.391 nan 8.190 nan 0.000 0.451 153 L N 0.053 121.084 121.223 -0.322 0.000 2.083 153 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 153 L C 2.728 179.364 176.870 -0.390 0.000 1.083 153 L CA 1.469 56.070 54.840 -0.399 0.000 0.752 153 L CB -0.830 41.002 42.059 -0.379 0.000 0.899 153 L HN 0.371 nan 8.230 nan 0.000 0.433 154 A N 0.186 122.741 122.820 -0.441 0.000 1.933 154 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 154 A C 2.240 179.581 177.584 -0.404 0.000 1.175 154 A CA 1.398 53.150 52.037 -0.476 0.000 0.628 154 A CB -0.594 17.906 19.000 -0.833 0.000 0.814 154 A HN 0.377 nan 8.150 nan 0.000 0.444 155 L N -0.769 120.177 121.223 -0.461 0.000 2.156 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 155 L C 2.446 179.185 176.870 -0.220 0.000 1.095 155 L CA 0.610 55.255 54.840 -0.325 0.000 0.770 155 L CB -0.434 41.407 42.059 -0.364 0.000 0.914 155 L HN 0.237 nan 8.230 nan 0.000 0.439 156 V N -0.623 119.151 119.914 -0.234 0.000 2.358 156 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 156 V C 2.443 178.411 176.094 -0.210 0.000 1.047 156 V CA 1.326 63.528 62.300 -0.164 0.000 1.035 156 V CB -0.034 31.698 31.823 -0.152 0.000 0.658 156 V HN 0.166 nan 8.190 nan 0.000 0.452 157 V N 0.567 120.273 119.914 -0.347 0.000 2.287 157 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 157 V C 2.357 178.250 176.094 -0.335 0.000 1.053 157 V CA 2.255 64.238 62.300 -0.529 0.000 1.027 157 V CB -0.851 30.517 31.823 -0.758 0.000 0.646 157 V HN 0.549 nan 8.190 nan 0.000 0.447 158 N N 0.060 118.634 118.700 -0.210 0.000 2.120 158 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 158 N C 1.834 177.307 175.510 -0.062 0.000 1.024 158 N CA 1.543 54.539 53.050 -0.091 0.000 0.852 158 N CB -0.329 38.127 38.487 -0.051 0.000 1.003 158 N HN 0.528 nan 8.380 nan 0.000 0.424 159 K N 0.987 121.342 120.400 -0.074 0.000 2.026 159 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 159 K C 1.907 178.495 176.600 -0.019 0.000 1.048 159 K CA 1.011 57.276 56.287 -0.036 0.000 0.929 159 K CB 0.103 32.584 32.500 -0.033 0.000 0.713 159 K HN 0.071 nan 8.250 nan 0.000 0.439 160 R N -0.290 120.192 120.500 -0.030 0.000 2.148 160 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 160 R C 1.814 178.133 176.300 0.031 0.000 1.103 160 R CA 1.667 57.775 56.100 0.014 0.000 0.983 160 R CB -0.129 30.201 30.300 0.050 0.000 0.874 160 R HN 0.393 nan 8.270 nan 0.000 0.451 161 T N -1.931 112.628 114.554 0.010 0.000 3.122 161 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 161 T C 0.223 174.965 174.700 0.070 0.000 1.067 161 T CA -0.395 61.745 62.100 0.068 0.000 0.966 161 T CB 0.002 68.935 68.868 0.108 0.000 1.002 161 T HN 0.135 nan 8.240 nan 0.000 0.542 162 N N 1.946 120.669 118.700 0.039 0.000 2.758 162 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 162 N C -1.282 174.251 175.510 0.038 0.000 1.076 162 N CA 0.438 53.509 53.050 0.034 0.000 0.696 162 N CB -1.770 36.740 38.487 0.037 0.000 0.979 162 N HN 0.598 nan 8.380 nan 0.000 0.550 163 N N 1.026 119.749 118.700 0.039 0.000 2.444 163 N HA 0.311 5.051 4.740 -0.000 0.000 0.262 163 N C -2.510 173.015 175.510 0.024 0.000 0.974 163 N CA -1.026 52.049 53.050 0.042 0.000 0.933 163 N CB 1.607 40.138 38.487 0.073 0.000 1.137 163 N HN -0.017 nan 8.380 nan 0.000 0.498 164 P HA 0.010 nan 4.420 nan 0.000 0.267 164 P C -0.234 177.078 177.300 0.019 0.000 1.200 164 P CA 0.101 63.210 63.100 0.016 0.000 0.772 164 P CB 0.686 32.395 31.700 0.015 0.000 0.855 165 N N 0.642 119.355 118.700 0.021 0.000 2.530 165 N HA 0.142 4.882 4.740 -0.000 0.000 0.277 165 N C -0.566 174.965 175.510 0.035 0.000 1.168 165 N CA -0.240 52.828 53.050 0.030 0.000 0.979 165 N CB 0.571 39.081 38.487 0.038 0.000 1.141 165 N HN 0.077 nan 8.380 nan 0.000 0.459 166 V N 3.368 123.301 119.914 0.032 0.000 2.498 166 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 166 V C 0.658 176.793 176.094 0.069 0.000 1.048 166 V CA -0.459 61.860 62.300 0.032 0.000 0.967 166 V CB 0.429 32.257 31.823 0.008 0.000 0.988 166 V HN 0.469 nan 8.190 nan 0.000 0.473 167 I N 1.059 121.681 120.570 0.086 0.000 2.646 167 I HA 0.542 4.711 4.170 -0.000 0.000 0.299 167 I C -0.698 175.533 176.117 0.191 0.000 1.036 167 I CA -1.031 60.360 61.300 0.151 0.000 1.074 167 I CB 1.645 39.723 38.000 0.130 0.000 1.258 167 I HN 0.703 nan 8.210 nan 0.000 0.430 168 W N 7.178 128.529 121.300 0.084 0.000 2.397 168 W HA 0.422 5.082 4.660 -0.000 0.000 0.327 168 W C 0.294 176.848 176.519 0.058 0.000 1.421 168 W CA 0.718 58.103 57.345 0.066 0.000 1.288 168 W CB 0.022 29.533 29.460 0.085 0.000 1.312 168 W HN 0.814 nan 8.180 nan 0.000 0.559 169 R N 0.000 120.186 120.500 -0.524 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 169 R CA 0.000 55.755 56.100 -0.575 0.000 0.921 169 R CB 0.000 29.736 30.300 -0.940 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535