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 1uwp_1_X DATA FIRST_RESID 2 DATA SEQUENCE EHVAFGSEDI ENTLAKXDDG QLDGLAFGAI QLDGDGNILQ YNAAEGDITG DATA SEQUENCE RDPKQVIGKN FFKDVAPCTD SPEFYGKFKE GVASGNLNTX FEYTFDYQXT DATA SEQUENCE PTKVKVHXKK ALSGDSYWVF VKRV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.405 176.600 -0.325 0.000 1.382 2 E CA 0.000 56.217 56.400 -0.305 0.000 0.976 2 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 3 H N 1.169 120.219 119.070 -0.033 0.000 2.745 3 H HA 0.377 4.937 4.556 0.006 0.000 0.235 3 H C -0.197 175.128 175.328 -0.005 0.000 1.815 3 H CA -0.054 55.985 56.048 -0.014 0.000 1.321 3 H CB 0.031 29.786 29.762 -0.012 0.000 1.716 3 H HN -0.007 nan 8.280 nan 0.000 0.546 4 V N 1.262 121.225 119.914 0.083 0.000 2.577 4 V HA 0.487 4.610 4.120 0.006 0.000 0.303 4 V C 0.242 176.458 176.094 0.202 0.000 1.042 4 V CA -1.111 61.246 62.300 0.095 0.000 0.872 4 V CB 1.855 33.711 31.823 0.056 0.000 0.998 4 V HN 0.664 nan 8.190 nan 0.000 0.423 5 A N 3.882 126.764 122.820 0.104 0.000 2.327 5 A HA 0.721 5.044 4.320 0.006 0.000 0.283 5 A C -0.515 176.986 177.584 -0.138 0.000 1.127 5 A CA -0.372 51.711 52.037 0.077 0.000 0.810 5 A CB 0.312 19.327 19.000 0.025 0.000 1.066 5 A HN 0.848 nan 8.150 nan 0.000 0.492 6 F N 2.436 122.099 119.950 -0.478 0.000 2.623 6 F HA 0.349 4.882 4.527 0.010 0.000 0.383 6 F C 1.447 176.975 175.800 -0.453 0.000 1.077 6 F CA 1.687 59.159 58.000 -0.880 0.000 1.268 6 F CB 0.320 38.921 39.000 -0.666 0.000 1.053 6 F HN 1.224 nan 8.300 nan 0.000 0.571 7 G N 3.104 111.391 108.800 -0.855 0.000 2.159 7 G HA2 -0.277 3.686 3.960 0.006 0.000 0.256 7 G HA3 -0.277 3.686 3.960 0.006 0.000 0.256 7 G C 0.225 174.963 174.900 -0.269 0.000 0.977 7 G CA 0.212 45.002 45.100 -0.517 0.000 0.652 7 G HN 1.273 nan 8.290 nan 0.000 0.531 8 S N -0.107 115.441 115.700 -0.253 0.000 2.558 8 S HA 0.382 4.856 4.470 0.006 0.000 0.288 8 S C 1.162 175.705 174.600 -0.094 0.000 1.318 8 S CA 0.742 58.855 58.200 -0.145 0.000 1.056 8 S CB 1.824 64.948 63.200 -0.127 0.000 0.853 8 S HN 0.585 nan 8.310 nan 0.000 0.505 9 E N 1.333 121.499 120.200 -0.057 0.000 2.153 9 E HA -0.161 4.193 4.350 0.006 0.000 0.194 9 E C 0.282 176.875 176.600 -0.011 0.000 0.988 9 E CA 1.554 57.941 56.400 -0.023 0.000 0.811 9 E CB -0.126 29.562 29.700 -0.019 0.000 0.746 9 E HN 0.754 nan 8.360 nan 0.000 0.466 10 D N -0.234 120.148 120.400 -0.029 0.000 2.559 10 D HA 0.084 4.727 4.640 0.006 0.000 0.234 10 D C 1.332 177.604 176.300 -0.046 0.000 1.226 10 D CA -0.155 53.832 54.000 -0.021 0.000 0.830 10 D CB -0.022 40.769 40.800 -0.015 0.000 1.028 10 D HN 0.278 nan 8.370 nan 0.000 0.492 11 I N 1.675 122.191 120.570 -0.090 0.000 2.335 11 I HA -0.281 3.893 4.170 0.006 0.000 0.251 11 I C 2.403 178.431 176.117 -0.148 0.000 1.129 11 I CA 1.410 62.601 61.300 -0.182 0.000 1.402 11 I CB 0.294 38.074 38.000 -0.366 0.000 1.069 11 I HN -0.029 nan 8.210 nan 0.000 0.424 12 E N 0.647 120.824 120.200 -0.038 0.000 2.153 12 E HA -0.258 4.096 4.350 0.006 0.000 0.194 12 E C 1.449 178.097 176.600 0.079 0.000 0.988 12 E CA 1.653 58.098 56.400 0.076 0.000 0.811 12 E CB -0.809 28.993 29.700 0.169 0.000 0.746 12 E HN 0.551 nan 8.360 nan 0.000 0.466 13 N N 0.637 119.356 118.700 0.032 0.000 2.171 13 N HA -0.059 4.685 4.740 0.006 0.000 0.184 13 N C 1.771 177.291 175.510 0.017 0.000 1.021 13 N CA 2.210 55.279 53.050 0.031 0.000 0.854 13 N CB -0.513 37.984 38.487 0.017 0.000 0.994 13 N HN 0.191 nan 8.380 nan 0.000 0.426 14 T N 0.562 115.104 114.554 -0.020 0.000 2.746 14 T HA -0.035 4.319 4.350 0.006 0.000 0.267 14 T C 1.404 176.083 174.700 -0.036 0.000 1.039 14 T CA 0.804 62.885 62.100 -0.032 0.000 1.142 14 T CB -0.179 68.654 68.868 -0.059 0.000 0.866 14 T HN 0.031 nan 8.240 nan 0.000 0.444 15 L N 0.860 122.038 121.223 -0.076 0.000 2.599 15 L HA 0.362 4.706 4.340 0.006 0.000 0.230 15 L C 2.421 179.373 176.870 0.136 0.000 1.141 15 L CA 0.202 54.993 54.840 -0.081 0.000 0.877 15 L CB -0.880 40.913 42.059 -0.445 0.000 1.009 15 L HN 0.190 nan 8.230 nan 0.000 0.447 16 A N -0.495 122.412 122.820 0.145 0.000 2.019 16 A HA -0.115 4.208 4.320 0.006 0.000 0.219 16 A C 1.638 179.292 177.584 0.117 0.000 1.164 16 A CA 1.010 53.148 52.037 0.168 0.000 0.644 16 A CB -0.360 18.711 19.000 0.118 0.000 0.805 16 A HN 0.309 nan 8.150 nan 0.000 0.449 20 D N -0.095 120.344 120.400 0.065 0.000 2.123 20 D HA 0.004 4.648 4.640 0.006 0.000 0.196 20 D C 2.139 178.467 176.300 0.047 0.000 0.992 20 D CA 2.241 56.281 54.000 0.067 0.000 0.833 20 D CB -0.668 40.168 40.800 0.060 0.000 0.954 20 D HN 0.586 nan 8.370 nan 0.000 0.455 21 G N 0.429 109.248 108.800 0.032 0.000 2.422 21 G HA2 -0.295 3.669 3.960 0.006 0.000 0.218 21 G HA3 -0.295 3.669 3.960 0.006 0.000 0.218 21 G C 1.552 176.453 174.900 0.001 0.000 1.146 21 G CA 0.594 45.704 45.100 0.016 0.000 0.769 21 G HN 0.305 nan 8.290 nan 0.000 0.547 22 Q N -0.363 119.440 119.800 0.004 0.000 2.123 22 Q HA 0.158 4.501 4.340 0.006 0.000 0.199 22 Q C 2.610 178.588 176.000 -0.037 0.000 0.966 22 Q CA 0.507 56.300 55.803 -0.017 0.000 0.845 22 Q CB -0.196 28.539 28.738 -0.005 0.000 0.907 22 Q HN 0.403 nan 8.270 nan 0.000 0.439 23 L N 0.874 122.093 121.223 -0.006 0.000 2.131 23 L HA -0.197 4.146 4.340 0.006 0.000 0.210 23 L C 1.352 178.186 176.870 -0.060 0.000 1.092 23 L CA 0.763 55.590 54.840 -0.022 0.000 0.759 23 L CB -0.313 41.788 42.059 0.070 0.000 0.903 23 L HN 0.216 nan 8.230 nan 0.000 0.435 24 D N 0.021 120.403 120.400 -0.031 0.000 2.350 24 D HA -0.088 4.556 4.640 0.006 0.000 0.216 24 D C 1.981 178.235 176.300 -0.077 0.000 0.968 24 D CA 1.036 55.014 54.000 -0.036 0.000 0.894 24 D CB -0.030 40.766 40.800 -0.007 0.000 0.909 24 D HN 0.323 nan 8.370 nan 0.000 0.520 25 G N -0.138 108.601 108.800 -0.103 0.000 2.813 25 G HA2 0.061 4.025 3.960 0.006 0.000 0.209 25 G HA3 0.061 4.025 3.960 0.006 0.000 0.209 25 G C 0.747 175.526 174.900 -0.202 0.000 1.150 25 G CA -0.191 44.828 45.100 -0.134 0.000 0.785 25 G HN 0.184 nan 8.290 nan 0.000 0.535 26 L N 0.267 121.324 121.223 -0.278 0.000 2.452 26 L HA 0.336 4.680 4.340 0.006 0.000 0.267 26 L C 1.848 178.475 176.870 -0.404 0.000 1.188 26 L CA -0.449 54.105 54.840 -0.476 0.000 0.821 26 L CB 1.211 42.766 42.059 -0.840 0.000 1.102 26 L HN 0.088 nan 8.230 nan 0.000 0.470 27 A N 2.564 125.165 122.820 -0.365 0.000 2.206 27 A HA 0.102 4.425 4.320 0.006 0.000 0.211 27 A C 0.278 177.869 177.584 0.012 0.000 1.158 27 A CA 0.576 52.553 52.037 -0.099 0.000 0.761 27 A CB -0.510 18.526 19.000 0.061 0.000 0.801 27 A HN 0.573 nan 8.150 nan 0.000 0.473 28 F N -3.704 116.266 119.950 0.033 0.000 2.603 28 F HA 0.734 5.264 4.527 0.004 0.000 0.317 28 F C 0.383 176.248 175.800 0.107 0.000 1.066 28 F CA -1.569 56.481 58.000 0.084 0.000 0.941 28 F CB 0.458 39.581 39.000 0.205 0.000 1.291 28 F HN -0.018 nan 8.300 nan 0.000 0.472 29 G N 0.319 109.315 108.800 0.328 0.000 2.441 29 G HA2 0.492 4.456 3.960 0.006 0.000 0.243 29 G HA3 0.492 4.456 3.960 0.006 0.000 0.243 29 G C -1.122 174.013 174.900 0.391 0.000 1.281 29 G CA -0.026 45.209 45.100 0.226 0.000 0.854 29 G HN 1.184 nan 8.290 nan 0.000 0.560 30 A N 2.126 125.069 122.820 0.205 0.000 2.408 30 A HA 0.710 5.034 4.320 0.006 0.000 0.295 30 A C -0.589 177.066 177.584 0.119 0.000 1.040 30 A CA -0.559 51.670 52.037 0.321 0.000 0.707 30 A CB 1.113 20.344 19.000 0.385 0.000 1.235 30 A HN 0.663 nan 8.150 nan 0.000 0.418 31 I N 1.370 121.981 120.570 0.070 0.000 2.509 31 I HA 0.423 4.597 4.170 0.006 0.000 0.293 31 I C -0.112 176.008 176.117 0.006 0.000 1.020 31 I CA -0.449 60.828 61.300 -0.038 0.000 1.088 31 I CB 2.254 40.099 38.000 -0.258 0.000 1.267 31 I HN 0.759 nan 8.210 nan 0.000 0.430 32 Q N 6.160 125.905 119.800 -0.092 0.000 2.322 32 Q HA 0.664 5.008 4.340 0.006 0.000 0.265 32 Q C -1.712 174.148 176.000 -0.233 0.000 0.985 32 Q CA -0.644 54.921 55.803 -0.396 0.000 0.849 32 Q CB 1.845 30.148 28.738 -0.726 0.000 1.274 32 Q HN 0.594 nan 8.270 nan 0.000 0.449 33 L N 2.782 123.903 121.223 -0.170 0.000 2.342 33 L HA 0.444 4.787 4.340 0.006 0.000 0.271 33 L C -0.119 176.824 176.870 0.121 0.000 1.008 33 L CA -1.156 53.672 54.840 -0.021 0.000 0.818 33 L CB 1.611 43.671 42.059 0.001 0.000 1.296 33 L HN 0.776 nan 8.230 nan 0.000 0.427 34 D N 0.817 121.301 120.400 0.140 0.000 2.433 34 D HA 0.088 4.732 4.640 0.006 0.000 0.255 34 D C 1.196 177.717 176.300 0.367 0.000 1.226 34 D CA -0.226 53.896 54.000 0.204 0.000 1.015 34 D CB 0.841 41.708 40.800 0.110 0.000 1.091 34 D HN 0.567 nan 8.370 nan 0.000 0.527 35 G N -1.040 107.942 108.800 0.304 0.000 2.509 35 G HA2 -0.191 3.773 3.960 0.006 0.000 0.218 35 G HA3 -0.191 3.773 3.960 0.006 0.000 0.218 35 G C 0.825 175.873 174.900 0.247 0.000 1.124 35 G CA 0.348 45.562 45.100 0.189 0.000 0.776 35 G HN 0.486 nan 8.290 nan 0.000 0.547 36 D N -0.056 120.501 120.400 0.261 0.000 2.349 36 D HA 0.162 4.805 4.640 0.006 0.000 0.215 36 D C 1.991 178.497 176.300 0.344 0.000 1.016 36 D CA 0.885 55.046 54.000 0.267 0.000 0.870 36 D CB 0.175 41.072 40.800 0.162 0.000 0.917 36 D HN 0.369 nan 8.370 nan 0.000 0.524 37 G N 0.993 110.016 108.800 0.372 0.000 2.141 37 G HA2 -0.242 3.722 3.960 0.006 0.000 0.231 37 G HA3 -0.242 3.722 3.960 0.006 0.000 0.231 37 G C 0.131 175.066 174.900 0.058 0.000 0.984 37 G CA -0.470 44.758 45.100 0.214 0.000 0.660 37 G HN 0.182 nan 8.290 nan 0.000 0.525 38 N N 0.348 119.096 118.700 0.079 0.000 2.518 38 N HA 0.347 5.091 4.740 0.006 0.000 0.266 38 N C 0.627 176.137 175.510 0.001 0.000 1.196 38 N CA 0.061 53.128 53.050 0.028 0.000 0.947 38 N CB 0.895 39.403 38.487 0.035 0.000 1.098 38 N HN 0.325 nan 8.380 nan 0.000 0.450 39 I N 2.811 123.375 120.570 -0.009 0.000 2.379 39 I HA 0.008 4.182 4.170 0.006 0.000 0.290 39 I C 1.452 177.567 176.117 -0.003 0.000 1.063 39 I CA -0.103 61.194 61.300 -0.006 0.000 1.351 39 I CB 0.604 38.628 38.000 0.040 0.000 1.410 39 I HN 0.366 nan 8.210 nan 0.000 0.505 40 L N 5.362 126.572 121.223 -0.021 0.000 2.316 40 L HA 0.209 4.553 4.340 0.006 0.000 0.207 40 L C 0.562 177.434 176.870 0.002 0.000 1.070 40 L CA 0.519 55.343 54.840 -0.026 0.000 0.820 40 L CB -0.076 41.938 42.059 -0.074 0.000 0.992 40 L HN 0.620 nan 8.230 nan 0.000 0.466 41 Q N -1.194 118.620 119.800 0.025 0.000 2.377 41 Q HA 0.420 4.764 4.340 0.006 0.000 0.279 41 Q C -1.893 174.221 176.000 0.190 0.000 1.049 41 Q CA -0.607 55.256 55.803 0.100 0.000 0.825 41 Q CB 3.158 31.963 28.738 0.111 0.000 1.401 41 Q HN -0.036 nan 8.270 nan 0.000 0.404 42 Y N 2.489 122.825 120.300 0.059 0.000 2.274 42 Y HA 0.192 4.745 4.550 0.004 0.000 0.323 42 Y C -1.143 174.803 175.900 0.076 0.000 1.171 42 Y CA -0.835 57.305 58.100 0.067 0.000 1.163 42 Y CB 0.852 39.338 38.460 0.042 0.000 1.183 42 Y HN 0.799 nan 8.280 nan 0.000 0.424 43 N N 2.927 121.672 118.700 0.076 0.000 2.413 43 N HA 0.390 5.134 4.740 0.006 0.000 0.266 43 N C 0.842 176.406 175.510 0.090 0.000 1.238 43 N CA 0.208 53.305 53.050 0.079 0.000 0.972 43 N CB 1.244 39.745 38.487 0.023 0.000 1.210 43 N HN 0.603 nan 8.380 nan 0.000 0.547 44 A N 0.300 123.159 122.820 0.064 0.000 1.933 44 A HA 0.035 4.358 4.320 0.006 0.000 0.218 44 A C 2.173 179.789 177.584 0.054 0.000 1.175 44 A CA 2.129 54.206 52.037 0.067 0.000 0.628 44 A CB -1.388 17.633 19.000 0.034 0.000 0.814 44 A HN 0.892 nan 8.150 nan 0.000 0.444 45 A N -0.292 122.536 122.820 0.014 0.000 1.933 45 A HA -0.147 4.176 4.320 0.006 0.000 0.218 45 A C 1.957 179.573 177.584 0.053 0.000 1.175 45 A CA 2.105 54.154 52.037 0.020 0.000 0.628 45 A CB -0.444 18.547 19.000 -0.016 0.000 0.814 45 A HN 0.547 nan 8.150 nan 0.000 0.444 46 E N 0.026 120.236 120.200 0.017 0.000 2.106 46 E HA -0.045 4.309 4.350 0.006 0.000 0.192 46 E C 1.944 178.625 176.600 0.135 0.000 0.984 46 E CA 1.443 57.837 56.400 -0.010 0.000 0.806 46 E CB -0.712 28.758 29.700 -0.383 0.000 0.750 46 E HN 0.411 nan 8.360 nan 0.000 0.458 47 G N 0.164 109.100 108.800 0.226 0.000 2.422 47 G HA2 -0.233 3.731 3.960 0.006 0.000 0.218 47 G HA3 -0.233 3.731 3.960 0.006 0.000 0.218 47 G C 1.172 176.173 174.900 0.168 0.000 1.140 47 G CA 0.907 46.180 45.100 0.289 0.000 0.775 47 G HN 0.231 nan 8.290 nan 0.000 0.545 48 D N 0.552 121.024 120.400 0.121 0.000 2.144 48 D HA -0.031 4.613 4.640 0.006 0.000 0.200 48 D C 2.498 178.857 176.300 0.098 0.000 0.978 48 D CA 0.376 54.430 54.000 0.089 0.000 0.833 48 D CB -0.049 40.788 40.800 0.062 0.000 0.961 48 D HN 0.376 nan 8.370 nan 0.000 0.470 49 I N 0.627 121.270 120.570 0.122 0.000 2.286 49 I HA -0.184 3.989 4.170 0.006 0.000 0.245 49 I C 2.290 178.513 176.117 0.177 0.000 1.104 49 I CA 1.491 62.875 61.300 0.140 0.000 1.397 49 I CB -0.112 37.987 38.000 0.164 0.000 1.072 49 I HN 0.076 nan 8.210 nan 0.000 0.417 50 T N -3.315 111.364 114.554 0.208 0.000 2.990 50 T HA 0.333 4.687 4.350 0.006 0.000 0.250 50 T C 1.592 176.379 174.700 0.144 0.000 1.041 50 T CA 0.525 62.756 62.100 0.218 0.000 1.010 50 T CB 0.882 69.915 68.868 0.276 0.000 1.003 50 T HN 0.466 nan 8.240 nan 0.000 0.499 51 G N 1.700 110.576 108.800 0.127 0.000 2.253 51 G HA2 -0.272 3.692 3.960 0.006 0.000 0.251 51 G HA3 -0.272 3.692 3.960 0.006 0.000 0.251 51 G C 0.212 175.151 174.900 0.065 0.000 0.998 51 G CA -0.077 45.070 45.100 0.079 0.000 0.621 51 G HN 0.678 nan 8.290 nan 0.000 0.524 52 R N 1.250 121.805 120.500 0.090 0.000 2.590 52 R HA 0.446 4.790 4.340 0.006 0.000 0.274 52 R C -0.096 176.206 176.300 0.002 0.000 1.061 52 R CA -0.172 55.929 56.100 0.002 0.000 1.081 52 R CB 0.389 30.636 30.300 -0.088 0.000 0.984 52 R HN 0.214 nan 8.270 nan 0.000 0.448 53 D N 3.480 123.843 120.400 -0.063 0.000 2.339 53 D HA 0.144 4.787 4.640 0.006 0.000 0.241 53 D C -1.681 174.560 176.300 -0.099 0.000 1.183 53 D CA -2.294 51.683 54.000 -0.039 0.000 0.859 53 D CB 1.393 42.171 40.800 -0.037 0.000 1.067 53 D HN 0.182 nan 8.370 nan 0.000 0.484 54 P HA -0.173 nan 4.420 nan 0.000 0.216 54 P C 0.949 178.207 177.300 -0.070 0.000 1.157 54 P CA 1.586 64.677 63.100 -0.016 0.000 0.880 54 P CB 0.306 32.110 31.700 0.173 0.000 0.791 55 K N -0.646 119.738 120.400 -0.027 0.000 2.283 55 K HA -0.104 4.220 4.320 0.006 0.000 0.202 55 K C 2.155 178.721 176.600 -0.057 0.000 1.048 55 K CA 0.931 57.202 56.287 -0.027 0.000 0.948 55 K CB -0.216 32.279 32.500 -0.008 0.000 0.742 55 K HN 0.331 nan 8.250 nan 0.000 0.458 56 Q N 0.297 120.047 119.800 -0.084 0.000 2.245 56 Q HA -0.076 4.267 4.340 0.006 0.000 0.201 56 Q C 2.074 177.997 176.000 -0.128 0.000 0.955 56 Q CA 1.346 57.093 55.803 -0.092 0.000 0.870 56 Q CB 0.176 28.863 28.738 -0.085 0.000 0.945 56 Q HN 0.281 nan 8.270 nan 0.000 0.461 57 V N -2.502 117.287 119.914 -0.208 0.000 3.590 57 V HA 0.166 4.289 4.120 0.006 0.000 0.265 57 V C 1.066 177.068 176.094 -0.154 0.000 1.239 57 V CA -0.023 62.133 62.300 -0.240 0.000 1.117 57 V CB -0.239 31.303 31.823 -0.468 0.000 0.818 57 V HN 0.056 nan 8.190 nan 0.000 0.451 58 I N 2.817 123.322 120.570 -0.108 0.000 2.668 58 I HA 0.445 4.619 4.170 0.006 0.000 0.285 58 I C 1.550 177.645 176.117 -0.036 0.000 1.168 58 I CA 1.596 62.872 61.300 -0.039 0.000 1.424 58 I CB 0.413 38.409 38.000 -0.006 0.000 1.377 58 I HN 0.484 nan 8.210 nan 0.000 0.560 59 G N 4.629 113.415 108.800 -0.024 0.000 2.194 59 G HA2 -0.227 3.737 3.960 0.006 0.000 0.236 59 G HA3 -0.227 3.737 3.960 0.006 0.000 0.236 59 G C 0.324 175.208 174.900 -0.027 0.000 0.987 59 G CA -0.404 44.684 45.100 -0.020 0.000 0.635 59 G HN 0.540 nan 8.290 nan 0.000 0.520 60 K N 0.479 120.854 120.400 -0.042 0.000 2.090 60 K HA 0.349 4.673 4.320 0.006 0.000 0.250 60 K C -0.081 176.493 176.600 -0.044 0.000 1.004 60 K CA -0.734 55.522 56.287 -0.052 0.000 0.919 60 K CB 0.617 33.069 32.500 -0.080 0.000 1.045 60 K HN 0.129 nan 8.250 nan 0.000 0.471 61 N N 2.084 120.749 118.700 -0.058 0.000 2.408 61 N HA -0.009 4.734 4.740 0.006 0.000 0.257 61 N C 0.415 175.841 175.510 -0.141 0.000 1.064 61 N CA 0.032 53.045 53.050 -0.061 0.000 0.952 61 N CB 0.434 38.896 38.487 -0.040 0.000 1.093 61 N HN 0.497 nan 8.380 nan 0.000 0.490 62 F N 4.670 124.395 119.950 -0.376 0.000 2.095 62 F HA -0.139 4.391 4.527 0.004 0.000 0.298 62 F C 1.046 176.399 175.800 -0.745 0.000 1.104 62 F CA 1.657 59.287 58.000 -0.616 0.000 1.232 62 F CB -0.069 38.392 39.000 -0.900 0.000 0.987 62 F HN 0.508 nan 8.300 nan 0.000 0.475 63 F N 0.161 119.864 119.950 -0.411 0.000 2.416 63 F HA 0.066 4.595 4.527 0.003 0.000 0.296 63 F C 2.365 177.851 175.800 -0.523 0.000 1.099 63 F CA 1.127 58.742 58.000 -0.642 0.000 1.427 63 F CB -0.721 37.651 39.000 -1.047 0.000 1.079 63 F HN -0.106 nan 8.300 nan 0.000 0.536 64 K N -0.144 120.117 120.400 -0.233 0.000 2.128 64 K HA -0.038 4.285 4.320 0.006 0.000 0.202 64 K C 0.770 177.234 176.600 -0.226 0.000 1.050 64 K CA 1.655 57.830 56.287 -0.186 0.000 0.966 64 K CB 0.090 32.526 32.500 -0.106 0.000 0.759 64 K HN 0.109 nan 8.250 nan 0.000 0.454 65 D N -1.145 119.110 120.400 -0.242 0.000 2.602 65 D HA 0.027 4.670 4.640 0.006 0.000 0.284 65 D C 1.585 177.729 176.300 -0.260 0.000 1.065 65 D CA 0.189 54.057 54.000 -0.220 0.000 0.923 65 D CB 0.737 41.459 40.800 -0.129 0.000 1.373 65 D HN -0.097 nan 8.370 nan 0.000 0.492 66 V N 0.636 120.365 119.914 -0.308 0.000 2.358 66 V HA 0.054 4.178 4.120 0.006 0.000 0.246 66 V C 1.242 177.079 176.094 -0.428 0.000 1.047 66 V CA 1.571 63.690 62.300 -0.302 0.000 1.035 66 V CB -0.255 31.400 31.823 -0.279 0.000 0.658 66 V HN 0.273 nan 8.190 nan 0.000 0.452 67 A N -0.267 122.098 122.820 -0.760 0.000 3.308 67 A HA 0.493 4.817 4.320 0.006 0.000 0.275 67 A C -1.421 175.718 177.584 -0.743 0.000 0.950 67 A CA -0.696 50.796 52.037 -0.909 0.000 0.987 67 A CB 0.214 18.170 19.000 -1.740 0.000 1.146 67 A HN 0.333 nan 8.150 nan 0.000 0.488 68 P HA -0.138 nan 4.420 nan 0.000 0.221 68 P C 1.439 178.558 177.300 -0.301 0.000 1.145 68 P CA 1.474 64.286 63.100 -0.481 0.000 0.795 68 P CB -0.478 30.840 31.700 -0.638 0.000 0.775 69 C N -1.642 117.507 119.300 -0.250 0.000 2.437 69 C HA 0.019 4.482 4.460 0.006 0.000 0.283 69 C C 2.461 177.513 174.990 0.103 0.000 1.424 69 C CA 1.032 60.041 59.018 -0.015 0.000 1.782 69 C CB -2.510 25.288 27.740 0.098 0.000 1.833 69 C HN 0.327 nan 8.230 nan 0.000 0.532 70 T N -2.885 111.559 114.554 -0.183 0.000 3.107 70 T HA 0.012 4.365 4.350 0.006 0.000 0.249 70 T C 0.272 175.003 174.700 0.051 0.000 1.096 70 T CA 0.585 62.521 62.100 -0.273 0.000 1.012 70 T CB -0.487 67.750 68.868 -1.052 0.000 0.977 70 T HN 0.435 nan 8.240 nan 0.000 0.527 71 D N 2.991 123.421 120.400 0.049 0.000 2.470 71 D HA 0.329 4.973 4.640 0.006 0.000 0.226 71 D C -0.344 176.068 176.300 0.187 0.000 1.196 71 D CA -0.088 53.990 54.000 0.129 0.000 0.979 71 D CB -0.191 40.610 40.800 0.001 0.000 1.059 71 D HN 0.554 nan 8.370 nan 0.000 0.515 72 S N 1.850 117.698 115.700 0.247 0.000 2.587 72 S HA 0.468 4.942 4.470 0.006 0.000 0.269 72 S C -2.489 172.209 174.600 0.163 0.000 1.154 72 S CA -1.100 57.221 58.200 0.203 0.000 0.824 72 S CB 1.826 65.191 63.200 0.274 0.000 1.118 72 S HN -0.053 nan 8.310 nan 0.000 0.462 73 P HA -0.005 nan 4.420 nan 0.000 0.219 73 P C 0.693 178.019 177.300 0.043 0.000 1.146 73 P CA 1.231 64.350 63.100 0.032 0.000 0.808 73 P CB 0.003 31.711 31.700 0.014 0.000 0.779 74 E N -2.862 117.408 120.200 0.117 0.000 2.418 74 E HA -0.028 4.326 4.350 0.006 0.000 0.197 74 E C 1.177 177.761 176.600 -0.026 0.000 1.026 74 E CA 0.682 57.126 56.400 0.073 0.000 0.862 74 E CB -0.334 29.514 29.700 0.246 0.000 0.799 74 E HN 0.272 nan 8.360 nan 0.000 0.518 75 F N -1.896 118.036 119.950 -0.030 0.000 1.965 75 F HA 0.103 4.629 4.527 -0.002 0.000 0.237 75 F C 1.517 177.403 175.800 0.144 0.000 1.132 75 F CA -0.353 57.642 58.000 -0.008 0.000 1.272 75 F CB -0.658 38.267 39.000 -0.125 0.000 1.657 75 F HN -0.093 nan 8.300 nan 0.000 0.525 76 Y N 1.649 122.126 120.300 0.295 0.000 2.151 76 Y HA -0.029 4.524 4.550 0.004 0.000 0.284 76 Y C 2.271 178.109 175.900 -0.103 0.000 1.166 76 Y CA 1.802 59.762 58.100 -0.234 0.000 1.163 76 Y CB -1.072 37.074 38.460 -0.523 0.000 0.974 76 Y HN 0.204 nan 8.280 nan 0.000 0.511 77 G N -0.008 108.752 108.800 -0.067 0.000 2.440 77 G HA2 -0.275 3.688 3.960 0.006 0.000 0.218 77 G HA3 -0.275 3.688 3.960 0.006 0.000 0.218 77 G C 1.800 176.633 174.900 -0.112 0.000 1.154 77 G CA 1.021 46.017 45.100 -0.173 0.000 0.767 77 G HN 0.410 nan 8.290 nan 0.000 0.552 78 K N -0.586 119.791 120.400 -0.040 0.000 2.057 78 K HA -0.019 4.304 4.320 0.006 0.000 0.207 78 K C 2.169 178.780 176.600 0.019 0.000 1.049 78 K CA 1.087 57.352 56.287 -0.037 0.000 0.931 78 K CB -0.333 32.111 32.500 -0.094 0.000 0.714 78 K HN 0.324 nan 8.250 nan 0.000 0.440 79 F N 3.268 123.203 119.950 -0.024 0.000 2.069 79 F HA -0.287 4.244 4.527 0.007 0.000 0.298 79 F C 2.163 177.866 175.800 -0.162 0.000 1.113 79 F CA 2.083 60.074 58.000 -0.015 0.000 1.214 79 F CB -0.192 38.900 39.000 0.153 0.000 0.978 79 F HN -0.090 nan 8.300 nan 0.000 0.474 80 K N 0.221 120.523 120.400 -0.164 0.000 2.148 80 K HA -0.185 4.139 4.320 0.006 0.000 0.204 80 K C 1.945 178.361 176.600 -0.307 0.000 1.050 80 K CA 1.655 57.752 56.287 -0.317 0.000 0.942 80 K CB -0.839 31.459 32.500 -0.337 0.000 0.724 80 K HN 0.355 nan 8.250 nan 0.000 0.446 81 E N 1.232 121.293 120.200 -0.231 0.000 2.072 81 E HA -0.110 4.244 4.350 0.006 0.000 0.191 81 E C 2.020 178.513 176.600 -0.179 0.000 0.985 81 E CA 1.703 58.001 56.400 -0.171 0.000 0.801 81 E CB -0.544 29.085 29.700 -0.119 0.000 0.750 81 E HN 0.466 nan 8.360 nan 0.000 0.452 82 G N 0.772 109.437 108.800 -0.225 0.000 2.402 82 G HA2 -0.180 3.783 3.960 0.006 0.000 0.216 82 G HA3 -0.180 3.783 3.960 0.006 0.000 0.216 82 G C 1.830 176.569 174.900 -0.269 0.000 1.162 82 G CA 0.978 45.961 45.100 -0.194 0.000 0.777 82 G HN 0.236 nan 8.290 nan 0.000 0.539 83 V N 1.583 121.141 119.914 -0.594 0.000 2.295 83 V HA -0.139 3.984 4.120 0.006 0.000 0.246 83 V C 3.322 179.294 176.094 -0.203 0.000 1.049 83 V CA 2.047 64.004 62.300 -0.572 0.000 1.024 83 V CB -0.861 30.471 31.823 -0.818 0.000 0.648 83 V HN 0.464 nan 8.190 nan 0.000 0.447 84 A N -0.004 122.700 122.820 -0.194 0.000 1.933 84 A HA -0.172 4.152 4.320 0.006 0.000 0.218 84 A C 2.401 179.946 177.584 -0.064 0.000 1.175 84 A CA 2.141 54.114 52.037 -0.108 0.000 0.628 84 A CB -0.557 18.376 19.000 -0.111 0.000 0.814 84 A HN 0.561 nan 8.150 nan 0.000 0.444 85 S N -1.435 114.227 115.700 -0.064 0.000 2.461 85 S HA 0.303 4.777 4.470 0.006 0.000 0.228 85 S C 1.523 176.123 174.600 0.000 0.000 1.005 85 S CA 0.824 59.007 58.200 -0.029 0.000 0.942 85 S CB -0.192 62.991 63.200 -0.028 0.000 0.776 85 S HN 1.723 nan 8.310 nan 0.000 0.514 86 G N 2.178 110.993 108.800 0.025 0.000 2.160 86 G HA2 -0.221 3.742 3.960 0.006 0.000 0.251 86 G HA3 -0.221 3.742 3.960 0.006 0.000 0.251 86 G C -0.351 174.591 174.900 0.070 0.000 1.008 86 G CA -0.067 45.074 45.100 0.069 0.000 0.724 86 G HN 0.507 nan 8.290 nan 0.000 0.514 87 N N -0.934 117.811 118.700 0.075 0.000 2.371 87 N HA 0.634 5.377 4.740 0.006 0.000 0.280 87 N C -1.710 173.852 175.510 0.087 0.000 1.084 87 N CA -0.550 52.542 53.050 0.070 0.000 0.892 87 N CB 2.421 40.932 38.487 0.040 0.000 1.653 87 N HN 0.365 nan 8.380 nan 0.000 0.480 88 L N 2.327 123.619 121.223 0.116 0.000 2.588 88 L HA 0.540 4.883 4.340 0.006 0.000 0.263 88 L C -1.761 175.194 176.870 0.141 0.000 0.935 88 L CA -0.267 54.647 54.840 0.124 0.000 0.891 88 L CB 1.837 43.996 42.059 0.167 0.000 1.318 88 L HN 0.642 nan 8.230 nan 0.000 0.409 89 N N 2.594 121.381 118.700 0.146 0.000 2.875 89 N HA 0.524 5.268 4.740 0.006 0.000 0.253 89 N C -1.643 173.989 175.510 0.202 0.000 1.296 89 N CA 0.155 53.323 53.050 0.196 0.000 0.816 89 N CB 1.397 39.983 38.487 0.166 0.000 1.504 89 N HN 0.737 nan 8.380 nan 0.000 0.582 93 E N 1.004 121.352 120.200 0.246 0.000 2.319 93 E HA 0.523 4.876 4.350 0.006 0.000 0.268 93 E C -1.814 175.038 176.600 0.420 0.000 1.050 93 E CA -0.701 55.808 56.400 0.182 0.000 0.878 93 E CB 1.952 31.716 29.700 0.107 0.000 1.066 93 E HN 0.614 nan 8.360 nan 0.000 0.406 94 Y N -0.526 119.860 120.300 0.142 0.000 2.624 94 Y HA 0.201 4.770 4.550 0.031 0.000 0.334 94 Y C -1.127 174.842 175.900 0.116 0.000 1.155 94 Y CA -0.555 57.709 58.100 0.272 0.000 1.046 94 Y CB 2.284 41.084 38.460 0.566 0.000 1.316 94 Y HN 0.355 nan 8.280 nan 0.000 0.457 95 T N 4.738 119.304 114.554 0.021 0.000 2.770 95 T HA 0.453 4.806 4.350 0.006 0.000 0.283 95 T C -1.326 173.633 174.700 0.432 0.000 0.988 95 T CA -0.370 61.793 62.100 0.104 0.000 0.957 95 T CB 0.076 68.946 68.868 0.004 0.000 0.930 95 T HN 0.218 nan 8.240 nan 0.000 0.443 96 F N 4.124 124.204 119.950 0.217 0.000 2.411 96 F HA 0.357 4.889 4.527 0.008 0.000 0.355 96 F C 0.980 176.860 175.800 0.133 0.000 1.117 96 F CA -1.871 56.254 58.000 0.209 0.000 1.139 96 F CB 0.912 40.030 39.000 0.197 0.000 1.120 96 F HN 0.609 nan 8.300 nan 0.000 0.493 97 D N 0.645 121.216 120.400 0.285 0.000 2.602 97 D HA 0.012 4.656 4.640 0.006 0.000 0.265 97 D C -0.725 175.676 176.300 0.168 0.000 1.454 97 D CA -0.173 53.937 54.000 0.184 0.000 0.795 97 D CB -0.996 39.890 40.800 0.143 0.000 1.140 97 D HN 0.225 nan 8.370 nan 0.000 0.486 98 Y N 3.962 124.273 120.300 0.018 0.000 2.383 98 Y HA 0.324 4.874 4.550 0.000 0.000 0.344 98 Y C 0.752 176.639 175.900 -0.023 0.000 0.986 98 Y CA -0.458 57.627 58.100 -0.026 0.000 1.175 98 Y CB 0.235 38.644 38.460 -0.086 0.000 1.152 98 Y HN 0.237 nan 8.280 nan 0.000 0.511 102 P HA 0.314 nan 4.420 nan 0.000 0.262 102 P C -0.746 176.598 177.300 0.074 0.000 1.182 102 P CA 0.121 63.270 63.100 0.083 0.000 0.761 102 P CB 0.309 32.045 31.700 0.060 0.000 0.795 103 T N 3.236 117.850 114.554 0.099 0.000 2.937 103 T HA 0.265 4.618 4.350 0.006 0.000 0.297 103 T C -0.414 174.280 174.700 -0.010 0.000 0.991 103 T CA -0.804 61.327 62.100 0.052 0.000 0.990 103 T CB 1.163 70.079 68.868 0.080 0.000 0.991 103 T HN 0.208 nan 8.240 nan 0.000 0.440 104 K N 3.063 123.441 120.400 -0.038 0.000 2.276 104 K HA 0.601 4.925 4.320 0.006 0.000 0.283 104 K C -0.188 176.327 176.600 -0.142 0.000 1.044 104 K CA -0.484 55.760 56.287 -0.072 0.000 0.944 104 K CB 0.443 32.920 32.500 -0.038 0.000 1.012 104 K HN 0.515 nan 8.250 nan 0.000 0.472 105 V N 0.074 119.862 119.914 -0.211 0.000 3.130 105 V HA 0.544 4.668 4.120 0.006 0.000 0.310 105 V C -1.172 174.817 176.094 -0.174 0.000 1.158 105 V CA -1.201 60.944 62.300 -0.258 0.000 1.029 105 V CB 1.727 33.247 31.823 -0.505 0.000 1.057 105 V HN 0.753 nan 8.190 nan 0.000 0.436 106 K N 1.218 121.504 120.400 -0.191 0.000 2.185 106 K HA 0.772 5.096 4.320 0.006 0.000 0.269 106 K C -1.437 175.141 176.600 -0.036 0.000 0.987 106 K CA -0.558 55.647 56.287 -0.136 0.000 0.865 106 K CB 1.838 34.216 32.500 -0.202 0.000 1.090 106 K HN 0.722 nan 8.250 nan 0.000 0.450 107 V N 4.292 124.131 119.914 -0.126 0.000 2.555 107 V HA 0.355 4.479 4.120 0.006 0.000 0.302 107 V C -0.283 175.746 176.094 -0.108 0.000 1.038 107 V CA -0.806 61.394 62.300 -0.167 0.000 0.887 107 V CB 1.349 32.737 31.823 -0.724 0.000 0.991 107 V HN 0.877 nan 8.190 nan 0.000 0.434 111 K N 2.498 122.978 120.400 0.133 0.000 2.448 111 K HA 0.281 4.605 4.320 0.006 0.000 0.278 111 K C -0.183 176.402 176.600 -0.024 0.000 1.009 111 K CA 0.226 56.470 56.287 -0.070 0.000 0.995 111 K CB 0.708 33.146 32.500 -0.103 0.000 0.917 111 K HN 0.607 nan 8.250 nan 0.000 0.481 112 A N 3.828 126.530 122.820 -0.197 0.000 2.406 112 A HA 0.041 4.364 4.320 0.006 0.000 0.243 112 A C 0.950 178.524 177.584 -0.017 0.000 1.082 112 A CA -0.400 51.632 52.037 -0.009 0.000 0.786 112 A CB 0.321 19.151 19.000 -0.283 0.000 1.029 112 A HN 0.904 nan 8.150 nan 0.000 0.495 113 L N 1.258 122.531 121.223 0.082 0.000 2.017 113 L HA 0.008 4.351 4.340 0.006 0.000 0.208 113 L C 1.365 178.229 176.870 -0.009 0.000 1.073 113 L CA 2.449 57.313 54.840 0.041 0.000 0.745 113 L CB -0.345 41.757 42.059 0.070 0.000 0.894 113 L HN 0.661 nan 8.230 nan 0.000 0.432 114 S N -1.884 113.805 115.700 -0.018 0.000 2.704 114 S HA 0.640 5.114 4.470 0.006 0.000 0.305 114 S C 0.203 174.757 174.600 -0.076 0.000 1.107 114 S CA -0.429 57.750 58.200 -0.034 0.000 0.993 114 S CB 0.836 64.029 63.200 -0.011 0.000 1.110 114 S HN 0.919 nan 8.310 nan 0.000 0.534 115 G N 1.920 110.682 108.800 -0.063 0.000 2.566 115 G HA2 -0.236 3.728 3.960 0.006 0.000 0.280 115 G HA3 -0.236 3.728 3.960 0.006 0.000 0.280 115 G C -0.543 174.292 174.900 -0.109 0.000 1.225 115 G CA 0.647 45.704 45.100 -0.072 0.000 0.966 115 G HN 0.834 nan 8.290 nan 0.000 0.560 116 D N -0.227 120.098 120.400 -0.124 0.000 2.621 116 D HA 0.577 5.220 4.640 0.006 0.000 0.274 116 D C -0.351 175.839 176.300 -0.184 0.000 1.215 116 D CA 0.290 54.203 54.000 -0.145 0.000 0.810 116 D CB 0.426 41.236 40.800 0.017 0.000 1.248 116 D HN 0.499 nan 8.370 nan 0.000 0.517 117 S N 1.000 116.415 115.700 -0.476 0.000 2.599 117 S HA 0.665 5.139 4.470 0.006 0.000 0.287 117 S C -1.439 172.640 174.600 -0.868 0.000 1.105 117 S CA -0.538 57.410 58.200 -0.421 0.000 0.899 117 S CB 1.156 64.121 63.200 -0.392 0.000 1.100 117 S HN 0.228 nan 8.310 nan 0.000 0.482 118 Y N -0.339 119.811 120.300 -0.250 0.000 2.396 118 Y HA 0.417 4.970 4.550 0.006 0.000 0.332 118 Y C -1.130 174.600 175.900 -0.284 0.000 1.034 118 Y CA -0.866 57.141 58.100 -0.154 0.000 1.057 118 Y CB 1.009 39.538 38.460 0.116 0.000 1.220 118 Y HN 0.667 nan 8.280 nan 0.000 0.440 119 W N 2.758 123.991 121.300 -0.112 0.000 2.316 119 W HA 0.667 5.330 4.660 0.004 0.000 0.321 119 W C -0.875 175.317 176.519 -0.545 0.000 1.203 119 W CA -0.776 56.280 57.345 -0.480 0.000 1.214 119 W CB 1.204 30.113 29.460 -0.918 0.000 1.169 119 W HN 0.128 nan 8.180 nan 0.000 0.561 120 V N 4.662 124.389 119.914 -0.312 0.000 2.376 120 V HA 0.369 4.493 4.120 0.006 0.000 0.287 120 V C -0.725 175.218 176.094 -0.250 0.000 1.015 120 V CA -0.972 61.183 62.300 -0.241 0.000 0.834 120 V CB 0.194 31.925 31.823 -0.153 0.000 1.001 120 V HN 0.237 nan 8.190 nan 0.000 0.428 121 F N 3.713 123.744 119.950 0.134 0.000 2.450 121 F HA 0.807 5.336 4.527 0.003 0.000 0.332 121 F C 0.079 176.106 175.800 0.378 0.000 1.093 121 F CA -1.085 57.041 58.000 0.211 0.000 1.003 121 F CB 2.000 40.950 39.000 -0.082 0.000 1.151 121 F HN 0.164 nan 8.300 nan 0.000 0.474 122 V N 2.470 122.780 119.914 0.659 0.000 2.808 122 V HA 0.581 4.705 4.120 0.006 0.000 0.308 122 V C -0.836 175.406 176.094 0.246 0.000 1.099 122 V CA -1.164 61.388 62.300 0.420 0.000 0.920 122 V CB 2.206 34.242 31.823 0.355 0.000 1.014 122 V HN 0.798 nan 8.190 nan 0.000 0.425 123 K N 3.084 123.416 120.400 -0.113 0.000 2.512 123 K HA 0.754 5.077 4.320 0.006 0.000 0.263 123 K C -0.827 175.640 176.600 -0.221 0.000 0.966 123 K CA -1.137 55.012 56.287 -0.229 0.000 0.851 123 K CB 2.469 34.654 32.500 -0.525 0.000 1.395 123 K HN 0.442 nan 8.250 nan 0.000 0.440 124 R N 0.817 121.230 120.500 -0.144 0.000 2.594 124 R HA 0.268 4.612 4.340 0.006 0.000 0.272 124 R C 0.284 176.496 176.300 -0.147 0.000 1.074 124 R CA -0.400 55.627 56.100 -0.123 0.000 1.105 124 R CB 0.899 31.159 30.300 -0.066 0.000 1.008 124 R HN 0.599 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.842 119.914 -0.119 0.000 2.409 125 V HA 0.000 4.124 4.120 0.006 0.000 0.244 125 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 125 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556