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 3c59_1_A DATA FIRST_RESID 29 DATA SEQUENCE TVSLWETVQK WREYRRQcQR SLTEDPPPAT DLFcNRTFDE YAcWPDGEPG DATA SEQUENCE SFVNVScPWY LPWASSVPQG HVYRFcTAEG LWLQKDNSSL PWRDLSEcEE DATA SEQUENCE SKR 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.747 174.700 0.079 0.000 1.109 29 T CA 0.000 62.139 62.100 0.066 0.000 1.349 29 T CB 0.000 68.906 68.868 0.062 0.000 0.612 30 V N 3.782 123.741 119.914 0.076 0.000 2.334 30 V HA 0.827 4.947 4.120 0.001 0.000 0.281 30 V C -0.117 176.029 176.094 0.088 0.000 1.016 30 V CA -0.383 61.968 62.300 0.084 0.000 0.832 30 V CB 1.489 33.357 31.823 0.075 0.000 0.999 30 V HN 0.841 nan 8.190 nan 0.000 0.439 31 S N 4.307 120.069 115.700 0.103 0.000 2.689 31 S HA 0.344 4.814 4.470 0.001 0.000 0.274 31 S C 0.148 174.831 174.600 0.139 0.000 1.176 31 S CA -0.518 57.760 58.200 0.129 0.000 1.014 31 S CB 1.459 64.751 63.200 0.154 0.000 1.071 31 S HN 0.598 nan 8.310 nan 0.000 0.478 32 L N 6.570 127.877 121.223 0.139 0.000 2.017 32 L HA 0.120 4.460 4.340 0.001 0.000 0.208 32 L C 1.992 178.947 176.870 0.143 0.000 1.073 32 L CA 2.097 57.006 54.840 0.116 0.000 0.745 32 L CB -0.602 41.519 42.059 0.104 0.000 0.894 32 L HN 0.920 nan 8.230 nan 0.000 0.432 33 W N 1.050 122.365 121.300 0.025 0.000 2.335 33 W HA -0.263 4.398 4.660 0.002 0.000 0.311 33 W C 2.254 178.797 176.519 0.041 0.000 1.213 33 W CA 2.192 59.554 57.345 0.029 0.000 1.274 33 W CB -0.377 29.099 29.460 0.027 0.000 1.148 33 W HN 0.530 nan 8.180 nan 0.000 0.498 34 E N -0.413 119.955 120.200 0.280 0.000 2.110 34 E HA -0.199 4.151 4.350 0.001 0.000 0.193 34 E C 1.962 178.595 176.600 0.055 0.000 0.988 34 E CA 2.209 58.706 56.400 0.161 0.000 0.804 34 E CB -0.259 29.565 29.700 0.206 0.000 0.745 34 E HN 0.075 nan 8.360 nan 0.000 0.458 35 T N 0.348 114.933 114.554 0.051 0.000 2.857 35 T HA -0.078 4.273 4.350 0.001 0.000 0.266 35 T C 1.914 176.600 174.700 -0.024 0.000 1.048 35 T CA 1.042 63.160 62.100 0.030 0.000 1.139 35 T CB -0.054 68.830 68.868 0.028 0.000 0.874 35 T HN 0.027 nan 8.240 nan 0.000 0.455 36 V N 1.754 121.622 119.914 -0.077 0.000 2.343 36 V HA -0.172 3.949 4.120 0.001 0.000 0.247 36 V C 2.785 178.828 176.094 -0.086 0.000 1.051 36 V CA 1.480 63.721 62.300 -0.098 0.000 1.036 36 V CB -0.546 31.172 31.823 -0.176 0.000 0.654 36 V HN 0.413 nan 8.190 nan 0.000 0.451 37 Q N 0.101 119.772 119.800 -0.215 0.000 2.084 37 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 37 Q C 2.290 178.254 176.000 -0.060 0.000 0.978 37 Q CA 1.456 57.145 55.803 -0.191 0.000 0.844 37 Q CB -0.332 28.257 28.738 -0.249 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 K N -0.548 119.855 120.400 0.005 0.000 2.057 38 K HA -0.179 4.141 4.320 0.001 0.000 0.207 38 K C 1.836 178.323 176.600 -0.189 0.000 1.049 38 K CA 1.214 57.531 56.287 0.051 0.000 0.931 38 K CB -0.320 32.289 32.500 0.181 0.000 0.714 38 K HN 0.206 nan 8.250 nan 0.000 0.440 39 W N 2.555 123.585 121.300 -0.450 0.000 2.335 39 W HA -0.162 4.498 4.660 0.000 0.000 0.311 39 W C 1.872 178.143 176.519 -0.414 0.000 1.213 39 W CA 1.387 58.263 57.345 -0.781 0.000 1.274 39 W CB -0.112 28.831 29.460 -0.862 0.000 1.148 39 W HN -0.115 nan 8.180 nan 0.000 0.498 40 R N -0.187 120.097 120.500 -0.360 0.000 2.091 40 R HA -0.223 4.117 4.340 0.001 0.000 0.238 40 R C 2.039 178.089 176.300 -0.416 0.000 1.136 40 R CA 1.857 57.658 56.100 -0.498 0.000 0.959 40 R CB -0.688 29.478 30.300 -0.223 0.000 0.856 40 R HN 0.153 nan 8.270 nan 0.000 0.437 41 E N 0.354 120.420 120.200 -0.223 0.000 2.072 41 E HA -0.207 4.144 4.350 0.001 0.000 0.191 41 E C 1.670 178.209 176.600 -0.102 0.000 0.985 41 E CA 1.257 57.617 56.400 -0.067 0.000 0.801 41 E CB -0.376 29.437 29.700 0.188 0.000 0.750 41 E HN 0.365 nan 8.360 nan 0.000 0.452 42 Y N 1.022 121.056 120.300 -0.442 0.000 2.165 42 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 42 Y C 2.501 178.011 175.900 -0.650 0.000 1.155 42 Y CA 2.459 60.233 58.100 -0.543 0.000 1.164 42 Y CB -0.144 37.828 38.460 -0.813 0.000 0.978 42 Y HN 0.002 nan 8.280 nan 0.000 0.513 43 R N 0.283 120.327 120.500 -0.761 0.000 2.073 43 R HA -0.202 4.138 4.340 0.001 0.000 0.234 43 R C 2.578 178.437 176.300 -0.735 0.000 1.134 43 R CA 1.684 57.135 56.100 -1.080 0.000 0.952 43 R CB -0.376 29.195 30.300 -1.215 0.000 0.850 43 R HN 0.325 nan 8.270 nan 0.000 0.433 44 R N 0.436 120.636 120.500 -0.500 0.000 2.080 44 R HA -0.180 4.161 4.340 0.001 0.000 0.236 44 R C 2.328 178.454 176.300 -0.289 0.000 1.137 44 R CA 2.201 58.107 56.100 -0.324 0.000 0.943 44 R CB -0.154 30.014 30.300 -0.221 0.000 0.846 44 R HN 0.428 nan 8.270 nan 0.000 0.431 45 Q N -0.360 119.271 119.800 -0.281 0.000 2.096 45 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 45 Q C 2.481 178.283 176.000 -0.331 0.000 0.982 45 Q CA 1.569 57.223 55.803 -0.249 0.000 0.850 45 Q CB -0.387 28.251 28.738 -0.167 0.000 0.901 45 Q HN 0.469 nan 8.270 nan 0.000 0.422 46 c N 1.287 119.574 118.600 -0.521 0.000 2.413 46 c HA -0.188 4.382 4.570 0.001 0.000 0.277 46 c C 2.596 176.487 174.090 -0.331 0.000 1.228 46 c CA 1.244 57.264 56.329 -0.516 0.000 1.731 46 c CB -0.797 41.222 42.510 -0.818 0.000 2.042 46 c HN 0.514 nan 8.230 nan 0.000 0.468 47 Q N -0.258 119.335 119.800 -0.344 0.000 2.152 47 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 47 Q C 2.352 178.271 176.000 -0.134 0.000 0.985 47 Q CA 2.040 57.725 55.803 -0.196 0.000 0.863 47 Q CB -0.364 28.262 28.738 -0.187 0.000 0.904 47 Q HN 0.606 nan 8.270 nan 0.000 0.422 48 R N 0.793 121.202 120.500 -0.152 0.000 2.073 48 R HA -0.089 4.251 4.340 0.001 0.000 0.234 48 R C 2.266 178.515 176.300 -0.086 0.000 1.134 48 R CA 2.011 58.047 56.100 -0.107 0.000 0.952 48 R CB -0.617 29.618 30.300 -0.109 0.000 0.850 48 R HN 0.072 nan 8.270 nan 0.000 0.433 49 S N 0.673 116.311 115.700 -0.103 0.000 2.365 49 S HA -0.156 4.314 4.470 0.001 0.000 0.225 49 S C 1.861 176.439 174.600 -0.037 0.000 1.039 49 S CA 1.690 59.846 58.200 -0.073 0.000 1.033 49 S CB -0.432 62.711 63.200 -0.095 0.000 0.887 49 S HN 0.302 nan 8.310 nan 0.000 0.447 50 L N 0.877 122.081 121.223 -0.032 0.000 2.079 50 L HA -0.146 4.195 4.340 0.001 0.000 0.210 50 L C 2.632 179.511 176.870 0.015 0.000 1.081 50 L CA 1.334 56.185 54.840 0.018 0.000 0.752 50 L CB -1.234 40.848 42.059 0.039 0.000 0.896 50 L HN 0.340 nan 8.230 nan 0.000 0.433 51 T N -1.151 113.397 114.554 -0.009 0.000 2.851 51 T HA -0.098 4.253 4.350 0.001 0.000 0.262 51 T C 1.692 176.386 174.700 -0.010 0.000 1.043 51 T CA 1.146 63.242 62.100 -0.006 0.000 1.140 51 T CB -0.004 68.852 68.868 -0.020 0.000 0.872 51 T HN 0.399 nan 8.240 nan 0.000 0.446 52 E N 0.469 120.656 120.200 -0.021 0.000 2.340 52 E HA 0.052 4.402 4.350 0.001 0.000 0.198 52 E C -0.236 176.350 176.600 -0.023 0.000 0.961 52 E CA -0.147 56.239 56.400 -0.023 0.000 0.905 52 E CB 0.216 29.897 29.700 -0.031 0.000 0.884 52 E HN 0.347 nan 8.360 nan 0.000 0.491 53 D N 3.273 123.660 120.400 -0.022 0.000 2.487 53 D HA 0.032 4.672 4.640 0.001 0.000 0.243 53 D C -2.220 174.062 176.300 -0.031 0.000 1.154 53 D CA -0.778 53.208 54.000 -0.024 0.000 0.876 53 D CB 0.329 41.119 40.800 -0.016 0.000 1.161 53 D HN -0.057 nan 8.370 nan 0.000 0.478 54 P HA 0.085 nan 4.420 nan 0.000 0.267 54 P C -2.220 175.028 177.300 -0.086 0.000 1.200 54 P CA -0.826 62.244 63.100 -0.050 0.000 0.772 54 P CB -0.297 31.374 31.700 -0.047 0.000 0.855 55 P HA 0.092 nan 4.420 nan 0.000 0.270 55 P C -2.370 174.763 177.300 -0.278 0.000 1.221 55 P CA -0.616 62.364 63.100 -0.199 0.000 0.788 55 P CB -1.016 30.606 31.700 -0.131 0.000 0.904 56 P HA 0.105 nan 4.420 nan 0.000 0.273 56 P C 0.725 177.890 177.300 -0.226 0.000 1.250 56 P CA -0.226 62.625 63.100 -0.415 0.000 0.793 56 P CB 0.159 31.441 31.700 -0.696 0.000 1.011 57 A N 0.108 122.851 122.820 -0.128 0.000 1.883 57 A HA -0.085 4.236 4.320 0.001 0.000 0.217 57 A C 1.326 178.892 177.584 -0.030 0.000 1.186 57 A CA 2.235 54.235 52.037 -0.060 0.000 0.624 57 A CB -1.339 17.640 19.000 -0.034 0.000 0.822 57 A HN 0.645 nan 8.150 nan 0.000 0.444 58 T N -1.832 112.719 114.554 -0.006 0.000 2.936 58 T HA 0.395 4.745 4.350 0.001 0.000 0.282 58 T C 0.586 175.393 174.700 0.178 0.000 1.003 58 T CA 0.210 62.348 62.100 0.064 0.000 1.005 58 T CB 1.291 70.203 68.868 0.072 0.000 1.097 58 T HN 0.354 nan 8.240 nan 0.000 0.532 59 D N 0.889 121.398 120.400 0.180 0.000 2.323 59 D HA 0.084 4.724 4.640 0.001 0.000 0.209 59 D C 0.539 176.945 176.300 0.177 0.000 0.973 59 D CA 0.048 54.193 54.000 0.241 0.000 0.874 59 D CB -0.265 40.596 40.800 0.102 0.000 0.930 59 D HN 0.261 nan 8.370 nan 0.000 0.521 60 L N 1.420 122.730 121.223 0.145 0.000 2.261 60 L HA 0.435 4.776 4.340 0.001 0.000 0.289 60 L C -1.089 175.868 176.870 0.145 0.000 1.059 60 L CA -0.439 54.408 54.840 0.012 0.000 0.816 60 L CB -0.176 41.870 42.059 -0.022 0.000 1.191 60 L HN 0.143 nan 8.230 nan 0.000 0.431 61 F N 1.992 121.859 119.950 -0.139 0.000 2.725 61 F HA 0.434 4.962 4.527 0.001 0.000 0.311 61 F C -0.997 174.636 175.800 -0.279 0.000 1.121 61 F CA -1.477 56.410 58.000 -0.189 0.000 0.978 61 F CB 0.008 38.938 39.000 -0.117 0.000 1.274 61 F HN 0.139 nan 8.300 nan 0.000 0.440 62 c N 2.374 120.749 118.600 -0.375 0.000 2.527 62 c HA 0.370 4.941 4.570 0.001 0.000 0.396 62 c C 0.383 174.344 174.090 -0.215 0.000 1.289 62 c CA -0.298 55.574 56.329 -0.762 0.000 2.047 62 c CB -0.162 41.196 42.510 -1.919 0.000 2.568 62 c HN 0.806 nan 8.230 nan 0.000 0.573 63 N N 2.010 120.702 118.700 -0.013 0.000 2.497 63 N HA 0.262 5.002 4.740 0.001 0.000 0.271 63 N C 0.263 176.122 175.510 0.581 0.000 1.142 63 N CA -0.311 52.948 53.050 0.348 0.000 0.965 63 N CB 0.587 39.213 38.487 0.232 0.000 1.077 63 N HN 0.644 nan 8.380 nan 0.000 0.462 64 R N 0.549 121.342 120.500 0.488 0.000 2.740 64 R HA 0.146 4.486 4.340 0.001 0.000 0.263 64 R C -0.295 176.246 176.300 0.402 0.000 0.997 64 R CA -0.060 56.312 56.100 0.452 0.000 1.108 64 R CB 0.222 30.697 30.300 0.292 0.000 0.969 64 R HN 0.408 nan 8.270 nan 0.000 0.431 65 T N 1.181 115.972 114.554 0.395 0.000 2.907 65 T HA 0.304 4.655 4.350 0.001 0.000 0.344 65 T C -2.065 172.887 174.700 0.420 0.000 1.675 65 T CA -0.780 61.525 62.100 0.341 0.000 1.076 65 T CB 0.848 69.878 68.868 0.269 0.000 1.483 65 T HN 0.446 nan 8.240 nan 0.000 0.487 66 F N 4.420 124.476 119.950 0.176 0.000 2.391 66 F HA 0.442 4.969 4.527 0.001 0.000 0.359 66 F C 0.894 176.820 175.800 0.210 0.000 1.122 66 F CA -1.651 56.448 58.000 0.165 0.000 1.120 66 F CB 1.180 40.228 39.000 0.080 0.000 1.142 66 F HN 0.675 nan 8.300 nan 0.000 0.483 67 D N 2.643 122.997 120.400 -0.076 0.000 2.325 67 D HA 0.042 4.682 4.640 0.001 0.000 0.225 67 D C 0.410 176.497 176.300 -0.355 0.000 1.096 67 D CA 0.484 54.411 54.000 -0.122 0.000 0.844 67 D CB -0.010 40.857 40.800 0.112 0.000 0.925 67 D HN 0.555 nan 8.370 nan 0.000 0.513 68 E N -1.927 117.631 120.200 -1.070 0.000 4.209 68 E HA -0.292 4.058 4.350 0.001 0.000 0.398 68 E C 0.414 176.942 176.600 -0.119 0.000 0.551 68 E CA 1.420 57.383 56.400 -0.727 0.000 1.443 68 E CB -2.028 27.569 29.700 -0.173 0.000 1.896 68 E HN 0.554 nan 8.360 nan 0.000 0.371 69 Y N 0.284 120.489 120.300 -0.158 0.000 2.576 69 Y HA 0.578 5.128 4.550 0.001 0.000 0.282 69 Y C 0.536 176.527 175.900 0.152 0.000 1.139 69 Y CA 1.126 59.280 58.100 0.089 0.000 1.265 69 Y CB 0.606 39.078 38.460 0.020 0.000 1.376 69 Y HN 0.124 nan 8.280 nan 0.000 0.511 70 A N -0.651 122.254 122.820 0.142 0.000 2.454 70 A HA 0.545 4.866 4.320 0.001 0.000 0.302 70 A C -1.597 176.056 177.584 0.116 0.000 1.079 70 A CA -0.528 51.502 52.037 -0.012 0.000 0.731 70 A CB 0.722 19.533 19.000 -0.314 0.000 1.299 70 A HN 0.296 nan 8.150 nan 0.000 0.413 71 c N 1.997 120.647 118.600 0.083 0.000 2.303 71 c HA 0.665 5.236 4.570 0.001 0.000 0.341 71 c C -0.884 173.000 174.090 -0.344 0.000 1.244 71 c CA -0.505 55.822 56.329 -0.003 0.000 1.765 71 c CB -1.495 40.927 42.510 -0.146 0.000 2.379 71 c HN 0.621 nan 8.230 nan 0.000 0.530 72 W N 7.856 129.243 121.300 0.146 0.000 2.433 72 W HA 0.450 5.111 4.660 0.001 0.000 0.315 72 W C -1.852 174.773 176.519 0.176 0.000 1.087 72 W CA -2.131 55.277 57.345 0.106 0.000 1.205 72 W CB 0.650 30.077 29.460 -0.054 0.000 1.288 72 W HN 0.557 nan 8.180 nan 0.000 0.504 73 P HA 0.098 nan 4.420 nan 0.000 0.282 73 P C -0.344 177.230 177.300 0.457 0.000 1.287 73 P CA -0.336 62.960 63.100 0.327 0.000 0.792 73 P CB 0.927 32.768 31.700 0.234 0.000 1.163 74 D N -0.639 119.948 120.400 0.311 0.000 2.488 74 D HA 0.203 4.844 4.640 0.001 0.000 0.238 74 D C 0.776 177.235 176.300 0.266 0.000 1.138 74 D CA 0.891 55.071 54.000 0.301 0.000 0.873 74 D CB 0.202 41.045 40.800 0.072 0.000 1.183 74 D HN 0.402 nan 8.370 nan 0.000 0.458 75 G N 1.063 109.946 108.800 0.138 0.000 2.371 75 G HA2 0.315 4.275 3.960 0.001 0.000 0.326 75 G HA3 0.315 4.275 3.960 0.001 0.000 0.326 75 G C -0.253 174.611 174.900 -0.061 0.000 1.127 75 G CA -0.566 44.534 45.100 0.001 0.000 0.885 75 G HN 0.389 nan 8.290 nan 0.000 0.477 76 E N 2.587 122.772 120.200 -0.025 0.000 2.324 76 E HA 0.257 4.608 4.350 0.001 0.000 0.271 76 E C -2.077 174.434 176.600 -0.148 0.000 1.028 76 E CA -1.374 54.999 56.400 -0.046 0.000 0.890 76 E CB 0.639 30.337 29.700 -0.004 0.000 1.004 76 E HN 0.121 nan 8.360 nan 0.000 0.431 77 P HA -0.006 nan 4.420 nan 0.000 0.261 77 P C 0.095 177.273 177.300 -0.204 0.000 1.173 77 P CA 1.258 64.237 63.100 -0.201 0.000 0.760 77 P CB 0.565 32.192 31.700 -0.121 0.000 0.783 78 G N 1.323 109.936 108.800 -0.312 0.000 2.198 78 G HA2 -0.192 3.769 3.960 0.001 0.000 0.257 78 G HA3 -0.192 3.769 3.960 0.001 0.000 0.257 78 G C 0.146 174.877 174.900 -0.283 0.000 1.042 78 G CA 0.024 44.985 45.100 -0.231 0.000 0.791 78 G HN 0.630 nan 8.290 nan 0.000 0.502 79 S N -1.266 114.047 115.700 -0.644 0.000 2.549 79 S HA 0.735 5.206 4.470 0.001 0.000 0.280 79 S C -0.292 174.062 174.600 -0.409 0.000 1.109 79 S CA -0.700 57.325 58.200 -0.291 0.000 0.905 79 S CB 0.985 64.146 63.200 -0.065 0.000 1.081 79 S HN 0.345 nan 8.310 nan 0.000 0.477 80 F N 1.752 121.844 119.950 0.236 0.000 2.484 80 F HA 0.352 4.879 4.527 0.001 0.000 0.360 80 F C 0.354 176.379 175.800 0.374 0.000 1.101 80 F CA -0.118 58.143 58.000 0.436 0.000 1.251 80 F CB 0.625 39.902 39.000 0.462 0.000 1.132 80 F HN 0.110 nan 8.300 nan 0.000 0.570 81 V N 4.352 124.660 119.914 0.656 0.000 2.409 81 V HA 0.319 4.440 4.120 0.001 0.000 0.291 81 V C -0.526 175.970 176.094 0.670 0.000 1.020 81 V CA -1.012 61.644 62.300 0.593 0.000 0.848 81 V CB 1.552 33.766 31.823 0.652 0.000 0.990 81 V HN 0.766 nan 8.190 nan 0.000 0.430 82 N N 4.648 123.626 118.700 0.463 0.000 2.372 82 N HA 0.631 5.371 4.740 0.001 0.000 0.291 82 N C -0.859 174.766 175.510 0.192 0.000 1.024 82 N CA -0.460 52.730 53.050 0.233 0.000 0.873 82 N CB 2.601 41.093 38.487 0.008 0.000 1.206 82 N HN 0.510 nan 8.380 nan 0.000 0.486 83 V N -0.832 119.131 119.914 0.082 0.000 2.823 83 V HA 0.596 4.717 4.120 0.001 0.000 0.312 83 V C 0.266 176.354 176.094 -0.010 0.000 1.072 83 V CA -0.863 61.431 62.300 -0.010 0.000 0.937 83 V CB 1.381 33.004 31.823 -0.333 0.000 1.013 83 V HN 0.661 nan 8.190 nan 0.000 0.430 84 S N 1.542 117.214 115.700 -0.046 0.000 2.563 84 S HA 0.137 4.608 4.470 0.001 0.000 0.284 84 S C 0.409 174.874 174.600 -0.225 0.000 1.331 84 S CA -0.214 57.846 58.200 -0.234 0.000 1.047 84 S CB 0.135 63.261 63.200 -0.124 0.000 0.859 84 S HN 1.022 nan 8.310 nan 0.000 0.514 85 c N 4.553 123.000 118.600 -0.255 0.000 2.611 85 c HA 0.138 4.708 4.570 0.001 0.000 0.416 85 c C -1.759 172.121 174.090 -0.351 0.000 1.366 85 c CA -0.994 55.186 56.329 -0.249 0.000 1.761 85 c CB -1.055 41.354 42.510 -0.168 0.000 2.619 85 c HN 0.597 nan 8.230 nan 0.000 0.606 86 P HA -0.029 nan 4.420 nan 0.000 0.262 86 P C 0.777 177.537 177.300 -0.901 0.000 1.182 86 P CA 0.266 62.748 63.100 -1.030 0.000 0.761 86 P CB 0.215 30.828 31.700 -1.811 0.000 0.795 87 W N 3.791 124.811 121.300 -0.466 0.000 3.139 87 W HA -0.027 4.633 4.660 0.000 0.000 0.260 87 W C 0.946 177.293 176.519 -0.287 0.000 1.312 87 W CA -0.120 57.042 57.345 -0.305 0.000 1.606 87 W CB -1.334 28.071 29.460 -0.092 0.000 1.118 87 W HN 0.435 nan 8.180 nan 0.000 0.675 88 Y N 1.744 121.684 120.300 -0.601 0.000 2.465 88 Y HA 0.107 4.658 4.550 0.000 0.000 0.289 88 Y C 1.050 176.729 175.900 -0.370 0.000 1.150 88 Y CA -0.093 57.742 58.100 -0.440 0.000 1.293 88 Y CB -1.441 36.657 38.460 -0.603 0.000 0.977 88 Y HN -0.209 nan 8.280 nan 0.000 0.556 89 L N 2.828 123.541 121.223 -0.850 0.000 2.525 89 L HA 0.024 4.365 4.340 0.001 0.000 0.278 89 L C -1.160 175.286 176.870 -0.706 0.000 1.218 89 L CA -1.305 52.958 54.840 -0.962 0.000 0.878 89 L CB 0.285 41.555 42.059 -1.316 0.000 1.127 89 L HN 0.017 nan 8.230 nan 0.000 0.492 90 P HA -0.160 nan 4.420 nan 0.000 0.219 90 P C 0.566 177.828 177.300 -0.064 0.000 1.146 90 P CA 1.320 64.308 63.100 -0.187 0.000 0.808 90 P CB 0.027 31.753 31.700 0.043 0.000 0.779 91 W N -2.587 118.710 121.300 -0.005 0.000 3.223 91 W HA 0.703 5.363 4.660 -0.000 0.000 0.389 91 W C 1.415 177.923 176.519 -0.019 0.000 1.118 91 W CA -0.054 57.287 57.345 -0.006 0.000 1.902 91 W CB -1.372 28.084 29.460 -0.006 0.000 1.094 91 W HN -0.194 nan 8.180 nan 0.000 0.666 92 A N 1.421 124.107 122.820 -0.223 0.000 1.986 92 A HA -0.292 4.028 4.320 0.001 0.000 0.220 92 A C 2.300 179.877 177.584 -0.011 0.000 1.171 92 A CA 2.680 54.627 52.037 -0.149 0.000 0.640 92 A CB -1.153 17.751 19.000 -0.160 0.000 0.811 92 A HN 0.468 nan 8.150 nan 0.000 0.451 93 S N -1.175 114.538 115.700 0.022 0.000 2.515 93 S HA -0.005 4.466 4.470 0.001 0.000 0.231 93 S C 1.662 176.296 174.600 0.057 0.000 0.987 93 S CA 1.258 59.478 58.200 0.034 0.000 0.936 93 S CB -0.332 62.888 63.200 0.033 0.000 0.766 93 S HN 0.392 nan 8.310 nan 0.000 0.528 94 S N 0.925 116.685 115.700 0.101 0.000 2.496 94 S HA 0.139 4.610 4.470 0.001 0.000 0.224 94 S C 0.949 175.605 174.600 0.093 0.000 0.996 94 S CA 0.619 58.883 58.200 0.106 0.000 0.927 94 S CB 0.312 63.605 63.200 0.155 0.000 0.774 94 S HN 0.754 nan 8.310 nan 0.000 0.524 95 V N -0.237 119.733 119.914 0.093 0.000 2.666 95 V HA 0.412 4.532 4.120 0.001 0.000 0.306 95 V C -2.147 173.950 176.094 0.005 0.000 1.156 95 V CA -1.165 61.174 62.300 0.066 0.000 1.274 95 V CB 0.532 32.423 31.823 0.113 0.000 1.536 95 V HN 0.077 nan 8.190 nan 0.000 0.640 96 P HA 0.042 nan 4.420 nan 0.000 0.235 96 P C 0.822 178.092 177.300 -0.050 0.000 1.177 96 P CA 0.709 63.792 63.100 -0.028 0.000 0.785 96 P CB 0.469 32.164 31.700 -0.008 0.000 0.885 97 Q N 0.559 120.342 119.800 -0.028 0.000 2.431 97 Q HA 0.174 4.514 4.340 0.001 0.000 0.210 97 Q C 1.195 177.138 176.000 -0.095 0.000 0.958 97 Q CA 0.084 55.864 55.803 -0.039 0.000 0.957 97 Q CB -0.947 27.828 28.738 0.062 0.000 1.007 97 Q HN 0.168 nan 8.270 nan 0.000 0.511 98 G N 0.208 108.930 108.800 -0.131 0.000 2.483 98 G HA2 0.308 4.269 3.960 0.001 0.000 0.248 98 G HA3 0.308 4.269 3.960 0.001 0.000 0.248 98 G C -1.013 173.661 174.900 -0.376 0.000 1.248 98 G CA -0.256 44.785 45.100 -0.097 0.000 0.838 98 G HN 0.227 nan 8.290 nan 0.000 0.566 99 H N -1.146 117.884 119.070 -0.068 0.000 2.747 99 H HA 0.526 5.082 4.556 0.001 0.000 0.371 99 H C -0.374 174.726 175.328 -0.380 0.000 1.161 99 H CA -0.688 55.197 56.048 -0.272 0.000 1.167 99 H CB 2.319 31.814 29.762 -0.444 0.000 1.732 99 H HN 0.461 nan 8.280 nan 0.000 0.544 100 V N 2.937 122.720 119.914 -0.218 0.000 2.547 100 V HA 0.472 4.592 4.120 0.001 0.000 0.299 100 V C -1.425 174.642 176.094 -0.046 0.000 1.040 100 V CA -0.354 61.903 62.300 -0.072 0.000 0.913 100 V CB 0.595 32.506 31.823 0.148 0.000 0.992 100 V HN 0.681 nan 8.190 nan 0.000 0.449 101 Y N 5.077 125.629 120.300 0.420 0.000 2.485 101 Y HA 0.748 5.298 4.550 0.001 0.000 0.345 101 Y C 0.412 176.419 175.900 0.180 0.000 0.998 101 Y CA -0.773 57.606 58.100 0.465 0.000 1.059 101 Y CB 1.933 40.681 38.460 0.481 0.000 1.234 101 Y HN 0.527 nan 8.280 nan 0.000 0.461 102 R N 0.967 121.698 120.500 0.386 0.000 2.912 102 R HA 0.572 4.913 4.340 0.001 0.000 0.262 102 R C -1.998 174.759 176.300 0.760 0.000 1.057 102 R CA -1.164 55.059 56.100 0.204 0.000 0.981 102 R CB 2.186 32.041 30.300 -0.741 0.000 1.201 102 R HN 0.641 nan 8.270 nan 0.000 0.484 103 F N 0.834 121.105 119.950 0.536 0.000 2.477 103 F HA 0.343 4.870 4.527 0.001 0.000 0.335 103 F C -0.687 175.241 175.800 0.214 0.000 1.130 103 F CA -0.899 57.184 58.000 0.139 0.000 0.948 103 F CB 1.199 39.965 39.000 -0.389 0.000 1.154 103 F HN 0.421 nan 8.300 nan 0.000 0.439 104 c N 7.469 125.693 118.600 -0.625 0.000 2.256 104 c HA 0.507 5.078 4.570 0.001 0.000 0.333 104 c C 0.815 174.399 174.090 -0.844 0.000 1.183 104 c CA -0.103 55.838 56.329 -0.648 0.000 1.692 104 c CB -1.418 40.715 42.510 -0.628 0.000 2.274 104 c HN 0.974 nan 8.230 nan 0.000 0.509 105 T N 3.233 117.547 114.554 -0.400 0.000 2.701 105 T HA 0.299 4.650 4.350 0.001 0.000 0.303 105 T C 1.394 175.973 174.700 -0.202 0.000 1.030 105 T CA 0.192 62.193 62.100 -0.164 0.000 1.010 105 T CB 0.787 69.658 68.868 0.005 0.000 1.007 105 T HN 1.011 nan 8.240 nan 0.000 0.532 106 A N -0.202 122.562 122.820 -0.093 0.000 2.076 106 A HA 0.055 4.375 4.320 0.001 0.000 0.220 106 A C 1.769 179.298 177.584 -0.092 0.000 1.160 106 A CA 2.111 54.099 52.037 -0.082 0.000 0.653 106 A CB -1.239 17.744 19.000 -0.027 0.000 0.801 106 A HN 1.180 nan 8.150 nan 0.000 0.455 107 E N -5.790 114.345 120.200 -0.108 0.000 3.430 107 E HA -0.125 4.226 4.350 0.001 0.000 0.127 107 E C 0.907 177.406 176.600 -0.168 0.000 0.661 107 E CA 1.088 57.419 56.400 -0.115 0.000 3.042 107 E CB -1.381 28.266 29.700 -0.088 0.000 1.209 107 E HN 1.525 nan 8.360 nan 0.000 0.765 108 G N 0.598 109.259 108.800 -0.232 0.000 2.136 108 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 108 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 108 G C -0.356 174.325 174.900 -0.365 0.000 0.989 108 G CA 0.598 45.503 45.100 -0.325 0.000 0.682 108 G HN 0.178 nan 8.290 nan 0.000 0.522 109 L N -0.744 120.305 121.223 -0.291 0.000 2.346 109 L HA 0.602 4.942 4.340 0.001 0.000 0.274 109 L C 0.528 177.263 176.870 -0.226 0.000 1.007 109 L CA -1.820 52.874 54.840 -0.243 0.000 0.818 109 L CB 0.695 42.698 42.059 -0.093 0.000 1.284 109 L HN 0.254 nan 8.230 nan 0.000 0.424 110 W N 2.726 123.998 121.300 -0.048 0.000 2.322 110 W HA 0.183 4.844 4.660 0.001 0.000 0.328 110 W C 0.600 177.131 176.519 0.019 0.000 1.395 110 W CA -0.456 56.869 57.345 -0.034 0.000 1.267 110 W CB 0.216 29.643 29.460 -0.056 0.000 1.259 110 W HN 0.284 nan 8.180 nan 0.000 0.560 111 L N 4.682 126.107 121.223 0.336 0.000 2.640 111 L HA -0.183 4.157 4.340 0.001 0.000 0.280 111 L C 0.815 177.841 176.870 0.260 0.000 1.229 111 L CA 1.395 56.396 54.840 0.268 0.000 0.919 111 L CB 0.371 42.606 42.059 0.292 0.000 1.168 111 L HN 0.626 nan 8.230 nan 0.000 0.496 112 Q N 2.995 122.898 119.800 0.171 0.000 2.612 112 Q HA 0.154 4.494 4.340 0.001 0.000 0.193 112 Q C 0.724 176.804 176.000 0.134 0.000 0.828 112 Q CA 0.482 56.377 55.803 0.153 0.000 0.851 112 Q CB 0.697 29.499 28.738 0.107 0.000 1.178 112 Q HN 0.733 nan 8.270 nan 0.000 0.634 113 K N -0.294 120.156 120.400 0.083 0.000 2.712 113 K HA -0.082 4.239 4.320 0.001 0.000 0.256 113 K C -1.716 174.904 176.600 0.034 0.000 2.887 113 K CA 0.916 57.239 56.287 0.059 0.000 1.499 113 K CB -0.582 31.961 32.500 0.071 0.000 3.115 113 K HN 0.289 nan 8.250 nan 0.000 0.319 114 D N 1.529 121.948 120.400 0.032 0.000 2.359 114 D HA 0.290 4.931 4.640 0.001 0.000 0.230 114 D C -0.806 175.510 176.300 0.026 0.000 1.118 114 D CA -0.123 53.898 54.000 0.036 0.000 0.844 114 D CB 0.786 41.607 40.800 0.035 0.000 1.059 114 D HN 0.342 nan 8.370 nan 0.000 0.493 115 N N 2.107 120.823 118.700 0.028 0.000 2.622 115 N HA 0.085 4.826 4.740 0.001 0.000 0.293 115 N C -1.031 174.492 175.510 0.021 0.000 1.788 115 N CA -0.229 52.834 53.050 0.021 0.000 0.860 115 N CB 1.194 39.692 38.487 0.019 0.000 1.388 115 N HN 0.269 nan 8.380 nan 0.000 0.496 116 S N -1.033 114.680 115.700 0.021 0.000 2.786 116 S HA 0.461 4.931 4.470 0.001 0.000 0.302 116 S C 0.688 175.304 174.600 0.027 0.000 1.080 116 S CA -0.292 57.920 58.200 0.020 0.000 0.925 116 S CB 1.398 64.607 63.200 0.014 0.000 1.325 116 S HN 0.129 nan 8.310 nan 0.000 0.576 117 S N 0.012 115.727 115.700 0.025 0.000 2.731 117 S HA 0.371 4.842 4.470 0.001 0.000 0.249 117 S C -0.548 174.067 174.600 0.025 0.000 1.390 117 S CA 0.063 58.281 58.200 0.030 0.000 0.964 117 S CB -0.447 62.769 63.200 0.027 0.000 0.965 117 S HN 0.519 nan 8.310 nan 0.000 0.579 118 L N 0.020 121.257 121.223 0.023 0.000 0.994 118 L HA -0.076 4.264 4.340 0.001 0.000 0.407 118 L C -2.759 174.124 176.870 0.020 0.000 1.003 118 L CA -0.928 53.914 54.840 0.004 0.000 1.203 118 L CB -0.910 41.140 42.059 -0.014 0.000 0.989 118 L HN 0.465 nan 8.230 nan 0.000 0.553 119 P HA -0.043 nan 4.420 nan 0.000 0.267 119 P C -0.548 176.778 177.300 0.044 0.000 1.200 119 P CA -0.013 63.102 63.100 0.025 0.000 0.772 119 P CB 0.412 32.031 31.700 -0.136 0.000 0.855 120 W N 5.198 126.486 121.300 -0.022 0.000 2.295 120 W HA 0.129 4.790 4.660 0.001 0.000 0.335 120 W C 0.190 176.689 176.519 -0.032 0.000 1.351 120 W CA 0.246 57.592 57.345 0.001 0.000 1.273 120 W CB 0.280 29.770 29.460 0.051 0.000 1.214 120 W HN 0.278 nan 8.180 nan 0.000 0.563 121 R N 5.546 125.515 120.500 -0.885 0.000 2.564 121 R HA 0.155 4.496 4.340 0.001 0.000 0.284 121 R C -1.796 173.907 176.300 -0.994 0.000 1.031 121 R CA -0.753 54.827 56.100 -0.867 0.000 0.904 121 R CB 1.404 31.480 30.300 -0.373 0.000 1.199 121 R HN 0.492 nan 8.270 nan 0.000 0.443 122 D N 5.888 125.786 120.400 -0.837 0.000 2.392 122 D HA 0.153 4.793 4.640 0.001 0.000 0.228 122 D C 0.370 176.681 176.300 0.019 0.000 1.074 122 D CA -0.422 53.403 54.000 -0.293 0.000 0.838 122 D CB 1.349 42.146 40.800 -0.005 0.000 1.067 122 D HN 0.620 nan 8.370 nan 0.000 0.511 123 L N 2.113 123.328 121.223 -0.012 0.000 3.014 123 L HA 0.224 4.565 4.340 0.001 0.000 0.263 123 L C 1.216 178.131 176.870 0.075 0.000 1.207 123 L CA -0.336 54.533 54.840 0.049 0.000 1.017 123 L CB 0.012 42.035 42.059 -0.060 0.000 1.360 123 L HN 0.181 nan 8.230 nan 0.000 0.560 124 S N -0.100 115.653 115.700 0.089 0.000 2.383 124 S HA -0.213 4.258 4.470 0.001 0.000 0.229 124 S C 1.445 176.108 174.600 0.104 0.000 1.030 124 S CA 1.521 59.771 58.200 0.084 0.000 1.002 124 S CB -0.470 62.782 63.200 0.086 0.000 0.829 124 S HN 0.664 nan 8.310 nan 0.000 0.467 125 E N 0.189 120.478 120.200 0.148 0.000 2.265 125 E HA -0.071 4.280 4.350 0.001 0.000 0.196 125 E C 1.281 177.953 176.600 0.120 0.000 0.996 125 E CA 1.168 57.651 56.400 0.139 0.000 0.832 125 E CB -0.341 29.467 29.700 0.180 0.000 0.756 125 E HN 0.667 nan 8.360 nan 0.000 0.491 126 c N 1.582 120.267 118.600 0.143 0.000 2.791 126 c HA 0.148 4.718 4.570 0.001 0.000 0.270 126 c C 0.652 174.942 174.090 0.333 0.000 1.257 126 c CA -0.677 55.777 56.329 0.209 0.000 1.699 126 c CB -0.792 41.841 42.510 0.205 0.000 1.904 126 c HN 0.223 nan 8.230 nan 0.000 0.603 127 E N 1.633 121.937 120.200 0.174 0.000 2.398 127 E HA -0.027 4.324 4.350 0.001 0.000 0.263 127 E C 0.876 177.361 176.600 -0.192 0.000 1.046 127 E CA 0.044 56.477 56.400 0.055 0.000 0.908 127 E CB 0.916 30.600 29.700 -0.027 0.000 0.963 127 E HN 0.542 nan 8.360 nan 0.000 0.431 128 E N 2.107 121.890 120.200 -0.695 0.000 2.072 128 E HA -0.126 4.224 4.350 0.001 0.000 0.191 128 E C 0.677 176.933 176.600 -0.573 0.000 0.985 128 E CA 0.442 56.054 56.400 -1.313 0.000 0.801 128 E CB 0.186 28.673 29.700 -2.022 0.000 0.750 128 E HN 0.334 nan 8.360 nan 0.000 0.452 129 S N 0.248 115.725 115.700 -0.373 0.000 2.568 129 S HA 0.031 4.502 4.470 0.001 0.000 0.282 129 S C 0.203 174.718 174.600 -0.143 0.000 1.338 129 S CA -0.357 57.710 58.200 -0.222 0.000 1.045 129 S CB 0.752 63.859 63.200 -0.155 0.000 0.873 129 S HN 0.157 nan 8.310 nan 0.000 0.516 130 K N 2.437 122.774 120.400 -0.105 0.000 2.863 130 K HA 0.518 4.838 4.320 0.001 0.000 0.315 130 K C 1.161 177.732 176.600 -0.049 0.000 1.051 130 K CA 0.693 56.944 56.287 -0.061 0.000 1.028 130 K CB -0.380 32.093 32.500 -0.046 0.000 1.129 130 K HN 1.006 nan 8.250 nan 0.000 0.459 131 R N 0.000 120.480 120.500 -0.033 0.000 2.786 131 R HA 0.000 4.341 4.340 0.001 0.000 0.208 131 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 131 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535