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 2aro_1_C DATA FIRST_RESID 41 DATA SEQUENCE YRPGTVALRE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DLRFQSSAVM DATA SEQUENCE ALQEASEAYL VGLFEDTNLC AIHAKRVTIM PKDIQLARRI RGERA 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.201 41 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 41 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 41 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 42 R N 3.398 124.042 120.500 0.240 0.000 2.566 42 R HA 0.040 4.380 4.340 -0.000 0.000 0.273 42 R C -2.008 174.370 176.300 0.131 0.000 0.981 42 R CA -0.371 55.824 56.100 0.157 0.000 1.091 42 R CB 0.515 30.920 30.300 0.175 0.000 0.924 42 R HN 0.323 nan 8.270 nan 0.000 0.411 43 P HA -0.039 nan 4.420 nan 0.000 0.219 43 P C 0.956 178.278 177.300 0.038 0.000 1.150 43 P CA 1.460 64.590 63.100 0.050 0.000 0.814 43 P CB 0.026 31.745 31.700 0.031 0.000 0.787 44 G N -0.527 108.296 108.800 0.037 0.000 2.422 44 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 44 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 44 G C 1.379 176.286 174.900 0.013 0.000 1.146 44 G CA 1.418 46.531 45.100 0.023 0.000 0.769 44 G HN 0.199 nan 8.290 nan 0.000 0.547 45 T N 0.891 115.462 114.554 0.028 0.000 2.777 45 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 45 T C 2.530 177.190 174.700 -0.067 0.000 1.040 45 T CA 1.071 63.152 62.100 -0.032 0.000 1.141 45 T CB -0.275 68.578 68.868 -0.024 0.000 0.868 45 T HN 0.058 nan 8.240 nan 0.000 0.444 46 V N 1.997 121.906 119.914 -0.008 0.000 2.255 46 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 46 V C 2.976 179.064 176.094 -0.010 0.000 1.051 46 V CA 1.827 64.124 62.300 -0.005 0.000 1.018 46 V CB -1.364 30.483 31.823 0.040 0.000 0.641 46 V HN 0.550 nan 8.190 nan 0.000 0.445 47 A N -0.271 122.548 122.820 -0.001 0.000 1.873 47 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 47 A C 2.238 179.816 177.584 -0.010 0.000 1.193 47 A CA 2.284 54.319 52.037 -0.002 0.000 0.629 47 A CB -0.698 18.299 19.000 -0.006 0.000 0.826 47 A HN 0.505 nan 8.150 nan 0.000 0.447 48 L N -1.436 119.772 121.223 -0.024 0.000 2.046 48 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 48 L C 2.807 179.648 176.870 -0.047 0.000 1.077 48 L CA 1.773 56.593 54.840 -0.033 0.000 0.747 48 L CB -0.421 41.613 42.059 -0.041 0.000 0.896 48 L HN 0.496 nan 8.230 nan 0.000 0.432 49 R N 0.432 120.891 120.500 -0.068 0.000 2.081 49 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 49 R C 2.100 178.357 176.300 -0.073 0.000 1.131 49 R CA 1.575 57.624 56.100 -0.086 0.000 0.960 49 R CB -0.061 30.172 30.300 -0.111 0.000 0.856 49 R HN 0.374 nan 8.270 nan 0.000 0.436 50 E N 0.120 120.302 120.200 -0.029 0.000 2.072 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 50 E C 2.028 178.666 176.600 0.064 0.000 0.985 50 E CA 1.493 57.908 56.400 0.025 0.000 0.801 50 E CB -0.113 29.659 29.700 0.120 0.000 0.750 50 E HN 0.396 nan 8.360 nan 0.000 0.452 51 I N 0.951 121.545 120.570 0.041 0.000 2.118 51 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 51 I C 2.540 178.660 176.117 0.005 0.000 1.070 51 I CA 1.433 62.755 61.300 0.036 0.000 1.327 51 I CB -0.316 37.689 38.000 0.008 0.000 1.034 51 I HN 0.041 nan 8.210 nan 0.000 0.405 52 R N 0.076 120.555 120.500 -0.035 0.000 2.091 52 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 52 R C 2.479 178.724 176.300 -0.092 0.000 1.136 52 R CA 1.446 57.513 56.100 -0.054 0.000 0.959 52 R CB -0.431 29.832 30.300 -0.062 0.000 0.856 52 R HN 0.365 nan 8.270 nan 0.000 0.437 53 R N 0.114 120.516 120.500 -0.165 0.000 2.070 53 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 53 R C 1.685 177.776 176.300 -0.347 0.000 1.137 53 R CA 1.687 57.605 56.100 -0.304 0.000 0.945 53 R CB -0.241 29.777 30.300 -0.469 0.000 0.845 53 R HN 0.223 nan 8.270 nan 0.000 0.430 54 Y N 0.909 121.190 120.300 -0.033 0.000 2.439 54 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 54 Y C 2.291 178.176 175.900 -0.026 0.000 1.130 54 Y CA 0.978 59.060 58.100 -0.031 0.000 1.254 54 Y CB -0.065 38.372 38.460 -0.039 0.000 1.000 54 Y HN 0.218 nan 8.280 nan 0.000 0.554 55 Q N -0.362 119.479 119.800 0.068 0.000 2.311 55 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 55 Q C 1.710 177.717 176.000 0.013 0.000 0.954 55 Q CA 0.670 56.497 55.803 0.039 0.000 0.885 55 Q CB 0.089 28.841 28.738 0.023 0.000 0.963 55 Q HN 0.193 nan 8.270 nan 0.000 0.471 56 K N 0.387 120.778 120.400 -0.016 0.000 2.296 56 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 56 K C 0.968 177.560 176.600 -0.013 0.000 1.048 56 K CA 0.189 56.462 56.287 -0.023 0.000 0.966 56 K CB 0.100 32.572 32.500 -0.046 0.000 0.754 56 K HN -0.054 nan 8.250 nan 0.000 0.466 57 S N 0.481 116.180 115.700 -0.001 0.000 2.586 57 S HA 0.176 4.646 4.470 -0.000 0.000 0.274 57 S C 1.016 175.640 174.600 0.040 0.000 1.281 57 S CA -0.182 58.030 58.200 0.019 0.000 1.035 57 S CB 0.957 64.185 63.200 0.047 0.000 0.962 57 S HN 0.423 nan 8.310 nan 0.000 0.512 58 T N 0.304 114.877 114.554 0.031 0.000 2.975 58 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 58 T C 0.185 174.899 174.700 0.024 0.000 1.003 58 T CA -0.321 61.794 62.100 0.026 0.000 0.932 58 T CB -0.451 68.425 68.868 0.014 0.000 1.087 58 T HN 0.777 nan 8.240 nan 0.000 0.512 59 E N 2.331 122.550 120.200 0.031 0.000 2.534 59 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 59 E C -0.329 176.278 176.600 0.011 0.000 0.981 59 E CA -0.303 56.111 56.400 0.023 0.000 0.948 59 E CB 0.212 29.936 29.700 0.040 0.000 0.934 59 E HN 0.371 nan 8.360 nan 0.000 0.459 60 L N 2.926 124.138 121.223 -0.017 0.000 2.514 60 L HA -0.089 4.251 4.340 -0.000 0.000 0.280 60 L C 1.003 177.847 176.870 -0.042 0.000 1.223 60 L CA 0.194 55.004 54.840 -0.051 0.000 0.864 60 L CB 0.193 42.202 42.059 -0.085 0.000 1.118 60 L HN 0.678 nan 8.230 nan 0.000 0.494 61 L N 3.654 124.837 121.223 -0.067 0.000 2.638 61 L HA 0.296 4.636 4.340 -0.000 0.000 0.232 61 L C 0.388 177.217 176.870 -0.069 0.000 1.099 61 L CA -0.022 54.773 54.840 -0.075 0.000 0.883 61 L CB 0.291 42.270 42.059 -0.133 0.000 1.136 61 L HN 0.472 nan 8.230 nan 0.000 0.492 62 I N 0.517 121.043 120.570 -0.074 0.000 2.396 62 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 62 I C 0.429 176.532 176.117 -0.022 0.000 0.999 62 I CA -0.591 60.686 61.300 -0.038 0.000 1.310 62 I CB 1.134 39.111 38.000 -0.038 0.000 1.404 62 I HN 0.058 nan 8.210 nan 0.000 0.496 63 R N 4.960 125.470 120.500 0.018 0.000 2.538 63 R HA -0.017 4.323 4.340 -0.000 0.000 0.282 63 R C 0.953 177.288 176.300 0.057 0.000 1.009 63 R CA 0.048 56.166 56.100 0.030 0.000 1.063 63 R CB 0.453 30.774 30.300 0.035 0.000 0.945 63 R HN 0.562 nan 8.270 nan 0.000 0.414 64 K N 1.814 122.239 120.400 0.042 0.000 2.032 64 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 64 K C 1.801 178.461 176.600 0.100 0.000 1.048 64 K CA 1.179 57.504 56.287 0.064 0.000 0.927 64 K CB -0.011 32.511 32.500 0.037 0.000 0.712 64 K HN 0.429 nan 8.250 nan 0.000 0.441 65 L N 0.466 121.728 121.223 0.065 0.000 2.044 65 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 65 L C -0.772 176.126 176.870 0.046 0.000 1.075 65 L CA 1.738 56.608 54.840 0.049 0.000 0.747 65 L CB -1.853 40.223 42.059 0.029 0.000 0.903 65 L HN 0.029 nan 8.230 nan 0.000 0.435 66 P HA -0.239 nan 4.420 nan 0.000 0.216 66 P C 1.832 179.168 177.300 0.060 0.000 1.153 66 P CA 1.442 64.570 63.100 0.046 0.000 0.858 66 P CB -0.139 31.597 31.700 0.059 0.000 0.789 67 F N 0.249 120.179 119.950 -0.033 0.000 2.102 67 F HA -0.217 4.310 4.527 0.000 0.000 0.298 67 F C 2.576 178.330 175.800 -0.076 0.000 1.105 67 F CA 1.552 59.526 58.000 -0.045 0.000 1.239 67 F CB -0.481 38.498 39.000 -0.035 0.000 0.991 67 F HN -0.141 nan 8.300 nan 0.000 0.474 68 Q N 0.287 120.109 119.800 0.035 0.000 2.096 68 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 68 Q C 2.313 178.199 176.000 -0.189 0.000 0.982 68 Q CA 1.781 57.526 55.803 -0.097 0.000 0.850 68 Q CB -0.136 28.602 28.738 -0.001 0.000 0.901 68 Q HN 0.409 nan 8.270 nan 0.000 0.422 69 R N -0.106 120.320 120.500 -0.125 0.000 2.092 69 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 69 R C 2.403 178.597 176.300 -0.177 0.000 1.119 69 R CA 1.109 57.136 56.100 -0.121 0.000 0.970 69 R CB -0.384 29.875 30.300 -0.069 0.000 0.864 69 R HN 0.276 nan 8.270 nan 0.000 0.440 70 L N 0.797 121.880 121.223 -0.234 0.000 2.017 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 70 L C 2.077 178.731 176.870 -0.359 0.000 1.073 70 L CA 1.635 56.306 54.840 -0.282 0.000 0.745 70 L CB -0.451 41.413 42.059 -0.326 0.000 0.894 70 L HN -0.112 nan 8.230 nan 0.000 0.432 71 V N -0.187 119.410 119.914 -0.528 0.000 2.287 71 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 71 V C 2.815 178.657 176.094 -0.420 0.000 1.053 71 V CA 2.187 64.153 62.300 -0.556 0.000 1.027 71 V CB -0.618 30.752 31.823 -0.755 0.000 0.646 71 V HN 0.461 nan 8.190 nan 0.000 0.447 72 R N -0.199 120.085 120.500 -0.359 0.000 2.083 72 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 72 R C 2.453 178.701 176.300 -0.086 0.000 1.137 72 R CA 2.107 58.111 56.100 -0.160 0.000 0.951 72 R CB -0.387 29.848 30.300 -0.109 0.000 0.851 72 R HN 0.703 nan 8.270 nan 0.000 0.434 73 E N 0.356 120.484 120.200 -0.121 0.000 2.058 73 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 73 E C 1.894 178.417 176.600 -0.129 0.000 0.997 73 E CA 1.658 57.994 56.400 -0.107 0.000 0.801 73 E CB -0.133 29.501 29.700 -0.111 0.000 0.746 73 E HN 0.360 nan 8.360 nan 0.000 0.450 74 I N 1.215 121.697 120.570 -0.146 0.000 2.163 74 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 74 I C 2.672 178.710 176.117 -0.132 0.000 1.085 74 I CA 1.254 62.454 61.300 -0.166 0.000 1.347 74 I CB -0.370 37.572 38.000 -0.097 0.000 1.044 74 I HN 0.213 nan 8.210 nan 0.000 0.408 75 A N -0.175 122.678 122.820 0.055 0.000 1.933 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 75 A C 2.246 179.904 177.584 0.124 0.000 1.175 75 A CA 1.875 54.061 52.037 0.249 0.000 0.628 75 A CB -0.651 18.641 19.000 0.487 0.000 0.814 75 A HN 0.433 nan 8.150 nan 0.000 0.444 76 Q N -0.244 119.574 119.800 0.029 0.000 2.124 76 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 76 Q C 1.492 177.447 176.000 -0.076 0.000 0.977 76 Q CA 1.664 57.464 55.803 -0.006 0.000 0.850 76 Q CB -0.197 28.531 28.738 -0.017 0.000 0.901 76 Q HN 0.599 nan 8.270 nan 0.000 0.429 77 D N -1.022 119.254 120.400 -0.207 0.000 2.203 77 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 77 D C 1.146 177.267 176.300 -0.298 0.000 0.997 77 D CA 1.122 54.920 54.000 -0.337 0.000 0.863 77 D CB 0.032 40.438 40.800 -0.657 0.000 0.928 77 D HN 0.279 nan 8.370 nan 0.000 0.458 78 F N -0.162 119.794 119.950 0.011 0.000 2.317 78 F HA 0.112 4.639 4.527 -0.000 0.000 0.290 78 F C 1.135 176.937 175.800 0.003 0.000 1.075 78 F CA 0.235 58.239 58.000 0.007 0.000 1.380 78 F CB 0.199 39.205 39.000 0.011 0.000 1.093 78 F HN -0.336 nan 8.300 nan 0.000 0.524 79 K N 0.213 120.719 120.400 0.177 0.000 2.588 79 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 79 K C -0.527 176.110 176.600 0.063 0.000 0.972 79 K CA -0.597 55.748 56.287 0.097 0.000 0.821 79 K CB 0.728 33.278 32.500 0.082 0.000 1.249 79 K HN 0.212 nan 8.250 nan 0.000 0.442 80 T N 0.443 115.019 114.554 0.037 0.000 2.828 80 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 80 T C 0.389 175.104 174.700 0.025 0.000 1.019 80 T CA 0.284 62.399 62.100 0.026 0.000 1.031 80 T CB 0.417 69.293 68.868 0.013 0.000 1.001 80 T HN 0.801 nan 8.240 nan 0.000 0.531 81 D N -0.696 119.719 120.400 0.025 0.000 3.012 81 D HA -0.145 4.495 4.640 -0.000 0.000 0.222 81 D C -0.539 175.770 176.300 0.016 0.000 1.167 81 D CA 0.420 54.431 54.000 0.020 0.000 0.854 81 D CB -1.245 39.562 40.800 0.011 0.000 1.107 81 D HN 0.618 nan 8.370 nan 0.000 0.421 82 L N 0.326 121.566 121.223 0.028 0.000 2.305 82 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 82 L C 1.077 177.966 176.870 0.032 0.000 1.085 82 L CA -0.323 54.516 54.840 -0.003 0.000 0.813 82 L CB 1.233 43.284 42.059 -0.014 0.000 1.157 82 L HN -0.206 nan 8.230 nan 0.000 0.436 83 R N 2.087 122.571 120.500 -0.026 0.000 2.720 83 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 83 R C -1.069 175.195 176.300 -0.060 0.000 0.991 83 R CA -0.793 55.332 56.100 0.042 0.000 1.010 83 R CB 1.772 32.089 30.300 0.027 0.000 1.141 83 R HN 0.281 nan 8.270 nan 0.000 0.494 84 F N 0.864 120.823 119.950 0.016 0.000 2.482 84 F HA 0.378 4.905 4.527 -0.000 0.000 0.331 84 F C 0.938 176.752 175.800 0.023 0.000 1.115 84 F CA -0.692 57.320 58.000 0.021 0.000 0.955 84 F CB 1.930 40.945 39.000 0.024 0.000 1.136 84 F HN 0.380 nan 8.300 nan 0.000 0.452 85 Q N 1.159 121.048 119.800 0.150 0.000 2.349 85 Q HA 0.026 4.366 4.340 -0.000 0.000 0.287 85 Q C 1.262 177.359 176.000 0.161 0.000 1.044 85 Q CA 0.489 56.364 55.803 0.119 0.000 0.918 85 Q CB 0.885 29.669 28.738 0.077 0.000 1.242 85 Q HN 0.880 nan 8.270 nan 0.000 0.405 86 S N 0.039 115.807 115.700 0.113 0.000 2.423 86 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 86 S C 1.785 176.444 174.600 0.099 0.000 1.014 86 S CA 1.228 59.490 58.200 0.103 0.000 0.965 86 S CB -0.127 63.116 63.200 0.072 0.000 0.785 86 S HN 0.679 nan 8.310 nan 0.000 0.495 87 S N 1.736 117.489 115.700 0.089 0.000 2.461 87 S HA 0.323 4.793 4.470 -0.000 0.000 0.228 87 S C 1.990 176.652 174.600 0.104 0.000 1.005 87 S CA 0.411 58.658 58.200 0.078 0.000 0.942 87 S CB -0.591 62.643 63.200 0.056 0.000 0.776 87 S HN 0.720 nan 8.310 nan 0.000 0.514 88 A N 1.824 124.733 122.820 0.147 0.000 1.902 88 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 88 A C 2.352 180.076 177.584 0.234 0.000 1.181 88 A CA 1.653 53.816 52.037 0.210 0.000 0.623 88 A CB -1.119 18.058 19.000 0.294 0.000 0.818 88 A HN 0.452 nan 8.150 nan 0.000 0.443 89 V N -0.071 119.967 119.914 0.207 0.000 2.343 89 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 89 V C 2.660 178.859 176.094 0.176 0.000 1.051 89 V CA 1.954 64.341 62.300 0.146 0.000 1.036 89 V CB -0.718 31.148 31.823 0.072 0.000 0.654 89 V HN 0.483 nan 8.190 nan 0.000 0.451 90 M N 0.004 119.672 119.600 0.112 0.000 2.117 90 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 90 M C 2.437 178.762 176.300 0.041 0.000 1.065 90 M CA 2.090 57.423 55.300 0.055 0.000 1.114 90 M CB -1.620 31.003 32.600 0.038 0.000 1.361 90 M HN 0.399 nan 8.290 nan 0.000 0.408 91 A N 0.465 123.329 122.820 0.073 0.000 1.883 91 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 91 A C 2.349 179.983 177.584 0.084 0.000 1.186 91 A CA 1.559 53.638 52.037 0.069 0.000 0.624 91 A CB -1.055 17.994 19.000 0.081 0.000 0.822 91 A HN 0.468 nan 8.150 nan 0.000 0.444 92 L N -1.106 120.207 121.223 0.150 0.000 2.042 92 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 92 L C 2.932 179.915 176.870 0.189 0.000 1.076 92 L CA 1.963 56.937 54.840 0.223 0.000 0.749 92 L CB -0.436 41.814 42.059 0.318 0.000 0.893 92 L HN 0.593 nan 8.230 nan 0.000 0.432 93 Q N -0.405 119.384 119.800 -0.019 0.000 2.049 93 Q HA -0.196 4.144 4.340 -0.000 0.000 0.198 93 Q C 2.173 177.992 176.000 -0.302 0.000 0.971 93 Q CA 1.161 56.593 55.803 -0.618 0.000 0.833 93 Q CB 0.168 28.452 28.738 -0.756 0.000 0.896 93 Q HN 0.368 nan 8.270 nan 0.000 0.434 94 E N 0.233 120.354 120.200 -0.132 0.000 2.058 94 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 94 E C 1.842 178.430 176.600 -0.021 0.000 0.997 94 E CA 1.294 57.655 56.400 -0.065 0.000 0.801 94 E CB -0.257 29.428 29.700 -0.024 0.000 0.746 94 E HN 0.469 nan 8.360 nan 0.000 0.450 95 A N 0.882 123.709 122.820 0.013 0.000 1.898 95 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 95 A C 2.501 180.137 177.584 0.087 0.000 1.181 95 A CA 1.635 53.703 52.037 0.051 0.000 0.620 95 A CB -0.387 18.645 19.000 0.054 0.000 0.819 95 A HN 0.165 nan 8.150 nan 0.000 0.442 96 S N -0.199 115.548 115.700 0.079 0.000 2.368 96 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 96 S C 1.865 176.542 174.600 0.128 0.000 1.029 96 S CA 1.441 59.727 58.200 0.144 0.000 0.988 96 S CB -0.282 63.033 63.200 0.193 0.000 0.838 96 S HN 0.682 nan 8.310 nan 0.000 0.462 97 E N 1.251 121.457 120.200 0.009 0.000 2.072 97 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 97 E C 2.433 179.058 176.600 0.041 0.000 0.985 97 E CA 0.887 57.290 56.400 0.004 0.000 0.801 97 E CB -0.268 29.392 29.700 -0.066 0.000 0.750 97 E HN 0.483 nan 8.360 nan 0.000 0.452 98 A N 1.249 124.097 122.820 0.047 0.000 1.892 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 98 A C 2.085 179.715 177.584 0.077 0.000 1.188 98 A CA 1.715 53.786 52.037 0.057 0.000 0.631 98 A CB -0.960 18.075 19.000 0.059 0.000 0.822 98 A HN 0.414 nan 8.150 nan 0.000 0.447 99 Y N 0.522 120.820 120.300 -0.004 0.000 2.097 99 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 99 Y C 1.998 177.875 175.900 -0.039 0.000 1.152 99 Y CA 2.049 60.140 58.100 -0.015 0.000 1.136 99 Y CB -0.434 38.021 38.460 -0.008 0.000 0.975 99 Y HN 0.223 nan 8.280 nan 0.000 0.498 100 L N -0.671 120.465 121.223 -0.146 0.000 2.056 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 100 L C 2.726 179.511 176.870 -0.141 0.000 1.078 100 L CA 1.345 56.025 54.840 -0.267 0.000 0.749 100 L CB -0.987 41.056 42.059 -0.026 0.000 0.901 100 L HN 0.352 nan 8.230 nan 0.000 0.433 101 V N -0.237 119.692 119.914 0.024 0.000 2.332 101 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 101 V C 2.252 178.359 176.094 0.021 0.000 1.055 101 V CA 2.218 64.579 62.300 0.100 0.000 1.038 101 V CB -1.038 30.841 31.823 0.093 0.000 0.651 101 V HN 0.425 nan 8.190 nan 0.000 0.450 102 G N 0.072 108.831 108.800 -0.068 0.000 2.418 102 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 102 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 102 G C 1.536 176.344 174.900 -0.153 0.000 1.158 102 G CA 1.243 46.292 45.100 -0.085 0.000 0.771 102 G HN 0.568 nan 8.290 nan 0.000 0.545 103 L N -0.408 120.616 121.223 -0.332 0.000 2.046 103 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 103 L C 2.483 179.188 176.870 -0.276 0.000 1.077 103 L CA 1.421 56.017 54.840 -0.407 0.000 0.747 103 L CB -0.614 41.019 42.059 -0.711 0.000 0.896 103 L HN 0.163 nan 8.230 nan 0.000 0.432 104 F N 0.543 120.414 119.950 -0.132 0.000 2.171 104 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 104 F C 2.411 178.176 175.800 -0.059 0.000 1.090 104 F CA 1.543 59.494 58.000 -0.081 0.000 1.293 104 F CB -0.739 38.220 39.000 -0.069 0.000 1.013 104 F HN 0.237 nan 8.300 nan 0.000 0.486 105 E N 0.022 120.293 120.200 0.119 0.000 2.038 105 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 105 E C 1.837 178.454 176.600 0.029 0.000 1.000 105 E CA 1.623 58.058 56.400 0.057 0.000 0.803 105 E CB -0.287 29.429 29.700 0.027 0.000 0.750 105 E HN 0.332 nan 8.360 nan 0.000 0.448 106 D N 0.009 120.405 120.400 -0.006 0.000 2.117 106 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 106 D C 2.030 178.327 176.300 -0.005 0.000 0.987 106 D CA 1.298 55.286 54.000 -0.021 0.000 0.829 106 D CB -0.610 40.159 40.800 -0.052 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.460 107 T N 0.668 115.224 114.554 0.004 0.000 2.665 107 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 107 T C 1.710 176.449 174.700 0.066 0.000 1.035 107 T CA 1.275 63.398 62.100 0.038 0.000 1.151 107 T CB -0.425 68.486 68.868 0.072 0.000 0.862 107 T HN 0.272 nan 8.240 nan 0.000 0.438 108 N N 0.417 119.166 118.700 0.082 0.000 2.104 108 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 108 N C 1.849 177.388 175.510 0.049 0.000 1.024 108 N CA 0.947 54.035 53.050 0.064 0.000 0.853 108 N CB -0.144 38.377 38.487 0.057 0.000 1.008 108 N HN 0.344 nan 8.380 nan 0.000 0.424 109 L N 0.222 121.467 121.223 0.036 0.000 2.141 109 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 109 L C 2.605 179.504 176.870 0.048 0.000 1.094 109 L CA 0.608 55.468 54.840 0.032 0.000 0.763 109 L CB -0.375 41.688 42.059 0.006 0.000 0.908 109 L HN 0.351 nan 8.230 nan 0.000 0.437 110 C N -0.090 119.231 119.300 0.036 0.000 2.429 110 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 110 C C 3.173 178.221 174.990 0.097 0.000 1.262 110 C CA 0.724 59.775 59.018 0.054 0.000 1.733 110 C CB -0.986 26.769 27.740 0.025 0.000 2.010 110 C HN 0.615 nan 8.230 nan 0.000 0.483 111 A N 0.541 123.405 122.820 0.073 0.000 1.877 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 111 A C 2.015 179.639 177.584 0.067 0.000 1.186 111 A CA 1.628 53.704 52.037 0.064 0.000 0.620 111 A CB -0.638 18.393 19.000 0.051 0.000 0.822 111 A HN 0.577 nan 8.150 nan 0.000 0.443 112 I N -1.260 119.351 120.570 0.070 0.000 2.361 112 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 112 I C 2.457 178.625 176.117 0.084 0.000 1.133 112 I CA 1.732 63.069 61.300 0.062 0.000 1.413 112 I CB -0.399 37.634 38.000 0.056 0.000 1.073 112 I HN 0.540 nan 8.210 nan 0.000 0.424 113 H N 1.150 120.225 119.070 0.008 0.000 2.387 113 H HA -0.074 4.482 4.556 0.000 0.000 0.299 113 H C 1.895 177.227 175.328 0.007 0.000 1.099 113 H CA 1.596 57.648 56.048 0.007 0.000 1.315 113 H CB 0.101 29.867 29.762 0.007 0.000 1.380 113 H HN 0.301 nan 8.280 nan 0.000 0.513 114 A N -0.048 122.779 122.820 0.013 0.000 2.370 114 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 114 A C 0.646 178.209 177.584 -0.034 0.000 1.289 114 A CA 0.266 52.279 52.037 -0.040 0.000 0.885 114 A CB -0.338 18.674 19.000 0.020 0.000 0.961 114 A HN 0.532 nan 8.150 nan 0.000 0.499 115 K N -1.070 119.311 120.400 -0.031 0.000 3.088 115 K HA -0.204 4.116 4.320 -0.000 0.000 0.273 115 K C -0.243 176.355 176.600 -0.003 0.000 1.111 115 K CA 1.027 57.302 56.287 -0.019 0.000 0.803 115 K CB -1.258 31.223 32.500 -0.032 0.000 1.226 115 K HN 0.660 nan 8.250 nan 0.000 0.485 116 R N -0.582 119.923 120.500 0.008 0.000 2.720 116 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 116 R C 1.099 177.409 176.300 0.017 0.000 0.991 116 R CA -0.757 55.351 56.100 0.012 0.000 1.010 116 R CB 1.274 31.584 30.300 0.016 0.000 1.141 116 R HN -0.058 nan 8.270 nan 0.000 0.494 117 V N 0.375 120.297 119.914 0.013 0.000 3.565 117 V HA 0.037 4.157 4.120 -0.000 0.000 0.260 117 V C -0.011 176.090 176.094 0.012 0.000 1.231 117 V CA 1.095 63.402 62.300 0.012 0.000 1.100 117 V CB 0.796 32.623 31.823 0.008 0.000 0.807 117 V HN 0.774 nan 8.190 nan 0.000 0.454 118 T N 3.261 117.824 114.554 0.014 0.000 2.749 118 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 118 T C -0.019 174.696 174.700 0.025 0.000 0.970 118 T CA -0.118 61.990 62.100 0.014 0.000 0.980 118 T CB 0.982 69.858 68.868 0.013 0.000 0.924 118 T HN 0.342 nan 8.240 nan 0.000 0.456 119 I N 1.610 122.199 120.570 0.032 0.000 2.588 119 I HA 0.511 4.681 4.170 -0.000 0.000 0.283 119 I C -0.197 175.953 176.117 0.055 0.000 1.119 119 I CA -0.243 61.090 61.300 0.056 0.000 1.419 119 I CB 0.288 38.344 38.000 0.093 0.000 1.394 119 I HN 0.478 nan 8.210 nan 0.000 0.562 120 M N 5.659 125.291 119.600 0.054 0.000 2.644 120 M HA 0.424 4.904 4.480 -0.000 0.000 0.304 120 M C -1.869 174.460 176.300 0.047 0.000 1.215 120 M CA -1.536 53.792 55.300 0.046 0.000 0.871 120 M CB 2.025 34.646 32.600 0.034 0.000 1.740 120 M HN 0.268 nan 8.290 nan 0.000 0.464 121 P HA -0.239 nan 4.420 nan 0.000 0.217 121 P C 0.706 178.020 177.300 0.023 0.000 1.151 121 P CA 1.654 64.772 63.100 0.031 0.000 0.849 121 P CB -0.147 31.569 31.700 0.026 0.000 0.787 122 K N -0.852 119.562 120.400 0.024 0.000 2.211 122 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 122 K C 1.341 177.955 176.600 0.023 0.000 1.047 122 K CA 1.745 58.045 56.287 0.022 0.000 0.935 122 K CB -0.805 31.709 32.500 0.023 0.000 0.728 122 K HN 0.099 nan 8.250 nan 0.000 0.452 123 D N 1.501 121.918 120.400 0.029 0.000 2.117 123 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 123 D C 2.111 178.417 176.300 0.010 0.000 0.982 123 D CA 1.137 55.154 54.000 0.029 0.000 0.828 123 D CB -0.158 40.670 40.800 0.046 0.000 0.967 123 D HN 0.311 nan 8.370 nan 0.000 0.464 124 I N 0.883 121.455 120.570 0.004 0.000 2.226 124 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 124 I C 2.452 178.552 176.117 -0.029 0.000 1.100 124 I CA 1.142 62.422 61.300 -0.034 0.000 1.374 124 I CB -0.281 37.690 38.000 -0.048 0.000 1.057 124 I HN -0.060 nan 8.210 nan 0.000 0.413 125 Q N 0.187 119.981 119.800 -0.009 0.000 2.119 125 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 125 Q C 2.245 178.243 176.000 -0.004 0.000 0.972 125 Q CA 1.321 57.122 55.803 -0.003 0.000 0.847 125 Q CB -0.176 28.565 28.738 0.005 0.000 0.903 125 Q HN 0.352 nan 8.270 nan 0.000 0.433 126 L N 0.555 121.777 121.223 -0.002 0.000 2.017 126 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 126 L C 2.126 178.986 176.870 -0.016 0.000 1.073 126 L CA 2.148 56.985 54.840 -0.004 0.000 0.745 126 L CB -0.935 41.125 42.059 0.002 0.000 0.894 126 L HN 0.141 nan 8.230 nan 0.000 0.432 127 A N -0.398 122.407 122.820 -0.025 0.000 1.902 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 127 A C 2.400 179.966 177.584 -0.031 0.000 1.181 127 A CA 1.842 53.857 52.037 -0.037 0.000 0.623 127 A CB -0.537 18.430 19.000 -0.056 0.000 0.818 127 A HN 0.517 nan 8.150 nan 0.000 0.443 128 R N -1.194 119.290 120.500 -0.026 0.000 2.092 128 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 128 R C 2.439 178.741 176.300 0.003 0.000 1.119 128 R CA 1.386 57.482 56.100 -0.006 0.000 0.970 128 R CB -0.285 30.017 30.300 0.004 0.000 0.864 128 R HN 0.512 nan 8.270 nan 0.000 0.440 129 R N 1.406 121.906 120.500 -0.001 0.000 2.094 129 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 129 R C 2.026 178.325 176.300 -0.002 0.000 1.137 129 R CA 1.642 57.742 56.100 0.000 0.000 0.943 129 R CB -0.397 29.903 30.300 -0.000 0.000 0.850 129 R HN 0.176 nan 8.270 nan 0.000 0.433 130 I N -0.156 120.408 120.570 -0.009 0.000 2.315 130 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 130 I C 2.260 178.372 176.117 -0.007 0.000 1.117 130 I CA 1.118 62.411 61.300 -0.012 0.000 1.404 130 I CB -0.221 37.765 38.000 -0.024 0.000 1.071 130 I HN 0.163 nan 8.210 nan 0.000 0.419 131 R N 0.855 121.352 120.500 -0.004 0.000 2.241 131 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 131 R C 1.484 177.794 176.300 0.015 0.000 1.101 131 R CA 0.915 57.019 56.100 0.007 0.000 0.995 131 R CB -0.293 30.015 30.300 0.014 0.000 0.870 131 R HN 0.535 nan 8.270 nan 0.000 0.463 132 G N 0.418 109.225 108.800 0.012 0.000 2.143 132 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 132 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 132 G C 0.438 175.349 174.900 0.018 0.000 0.991 132 G CA 0.504 45.611 45.100 0.012 0.000 0.689 132 G HN 0.460 nan 8.290 nan 0.000 0.522 133 E N -0.603 119.614 120.200 0.028 0.000 2.299 133 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 133 E C 1.403 178.018 176.600 0.025 0.000 0.998 133 E CA 0.948 57.370 56.400 0.037 0.000 0.851 133 E CB 0.124 29.867 29.700 0.072 0.000 0.795 133 E HN 0.830 nan 8.360 nan 0.000 0.492 134 R N -0.413 120.098 120.500 0.019 0.000 2.673 134 R HA 0.764 5.104 4.340 -0.000 0.000 0.281 134 R C -1.230 175.076 176.300 0.010 0.000 0.991 134 R CA -0.727 55.381 56.100 0.014 0.000 0.896 134 R CB 1.855 32.164 30.300 0.015 0.000 1.201 134 R HN -0.055 nan 8.270 nan 0.000 0.457 135 A N 0.000 122.825 122.820 0.008 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.006 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486