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 1uwn_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 29.584 29.700 -0.193 0.000 0.812 3 H N 1.169 120.219 119.070 -0.033 0.000 2.745 3 H HA 0.377 4.935 4.556 0.003 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 4.608 4.120 0.003 0.000 0.303 4 V C 0.242 176.458 176.094 0.203 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 5.042 4.320 0.003 0.000 0.283 5 A C -0.515 176.986 177.584 -0.137 0.000 1.127 5 A CA -0.372 51.712 52.037 0.078 0.000 0.810 5 A CB 0.312 19.328 19.000 0.026 0.000 1.066 5 A HN 0.848 nan 8.150 nan 0.000 0.492 6 F N 2.436 122.100 119.950 -0.478 0.000 2.623 6 F HA 0.349 4.880 4.527 0.007 0.000 0.383 6 F C 1.447 176.976 175.800 -0.452 0.000 1.077 6 F CA 1.687 59.160 58.000 -0.879 0.000 1.268 6 F CB 0.320 38.922 39.000 -0.664 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 -0.854 0.000 2.159 7 G HA2 -0.277 3.684 3.960 0.003 0.000 0.256 7 G HA3 -0.277 3.684 3.960 0.003 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 4.854 4.470 0.003 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 4.191 4.350 0.003 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 4.725 4.640 0.003 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 -0.021 40.770 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 3.891 4.170 0.003 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 0.646 120.823 120.200 -0.038 0.000 2.153 12 E HA -0.257 4.094 4.350 0.003 0.000 0.194 12 E C 1.449 178.097 176.600 0.079 0.000 0.988 12 E CA 1.651 58.097 56.400 0.076 0.000 0.811 12 E CB -0.808 28.994 29.700 0.170 0.000 0.746 12 E HN 0.551 nan 8.360 nan 0.000 0.466 13 N N 0.638 119.357 118.700 0.032 0.000 2.171 13 N HA -0.059 4.683 4.740 0.003 0.000 0.184 13 N C 1.771 177.291 175.510 0.017 0.000 1.021 13 N CA 2.209 55.278 53.050 0.032 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 4.317 4.350 0.003 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 4.704 4.340 0.003 0.000 0.230 15 L C 2.421 179.373 176.870 0.137 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 0.146 0.000 2.019 16 A HA -0.115 4.206 4.320 0.003 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 0.119 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 0.064 0.000 2.123 20 D HA 0.004 4.646 4.640 0.003 0.000 0.196 20 D C 2.139 178.467 176.300 0.046 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 0.429 109.247 108.800 0.031 0.000 2.422 21 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 21 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 21 G C 1.552 176.452 174.900 -0.000 0.000 1.146 21 G CA 0.594 45.703 45.100 0.015 0.000 0.769 21 G HN 0.305 nan 8.290 nan 0.000 0.547 22 Q N -0.363 119.439 119.800 0.003 0.000 2.123 22 Q HA 0.158 4.499 4.340 0.003 0.000 0.199 22 Q C 2.610 178.587 176.000 -0.039 0.000 0.966 22 Q CA 0.507 56.299 55.803 -0.018 0.000 0.845 22 Q CB -0.196 28.539 28.738 -0.006 0.000 0.907 22 Q HN 0.403 nan 8.270 nan 0.000 0.439 23 L N 0.874 122.092 121.223 -0.008 0.000 2.131 23 L HA -0.197 4.144 4.340 0.003 0.000 0.210 23 L C 1.352 178.184 176.870 -0.064 0.000 1.092 23 L CA 0.763 55.588 54.840 -0.025 0.000 0.759 23 L CB -0.313 41.786 42.059 0.067 0.000 0.903 23 L HN 0.216 nan 8.230 nan 0.000 0.435 24 D N 0.021 120.401 120.400 -0.034 0.000 2.350 24 D HA -0.088 4.554 4.640 0.003 0.000 0.216 24 D C 1.981 178.233 176.300 -0.080 0.000 0.968 24 D CA 1.036 55.012 54.000 -0.040 0.000 0.894 24 D CB -0.030 40.765 40.800 -0.009 0.000 0.909 24 D HN 0.323 nan 8.370 nan 0.000 0.520 25 G N -0.138 108.599 108.800 -0.105 0.000 2.813 25 G HA2 0.061 4.023 3.960 0.003 0.000 0.209 25 G HA3 0.061 4.023 3.960 0.003 0.000 0.209 25 G C 0.747 175.525 174.900 -0.204 0.000 1.150 25 G CA -0.191 44.827 45.100 -0.136 0.000 0.785 25 G HN 0.184 nan 8.290 nan 0.000 0.535 26 L N 0.267 121.322 121.223 -0.280 0.000 2.452 26 L HA 0.336 4.678 4.340 0.003 0.000 0.267 26 L C 1.848 178.474 176.870 -0.406 0.000 1.188 26 L CA -0.449 54.104 54.840 -0.478 0.000 0.821 26 L CB 1.211 42.765 42.059 -0.842 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 -0.366 0.000 2.206 27 A HA 0.102 4.423 4.320 0.003 0.000 0.211 27 A C 0.278 177.869 177.584 0.013 0.000 1.158 27 A CA 0.576 52.553 52.037 -0.099 0.000 0.761 27 A CB -0.510 18.527 19.000 0.062 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 5.262 4.527 0.001 0.000 0.317 28 F C 0.383 176.247 175.800 0.105 0.000 1.066 28 F CA -1.569 56.482 58.000 0.085 0.000 0.941 28 F CB 0.458 39.583 39.000 0.207 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 0.327 0.000 2.441 29 G HA2 0.492 4.454 3.960 0.003 0.000 0.243 29 G HA3 0.492 4.454 3.960 0.003 0.000 0.243 29 G C -1.122 174.009 174.900 0.385 0.000 1.281 29 G CA -0.026 45.205 45.100 0.219 0.000 0.854 29 G HN 1.184 nan 8.290 nan 0.000 0.560 30 A N 2.126 125.062 122.820 0.194 0.000 2.408 30 A HA 0.710 5.032 4.320 0.003 0.000 0.295 30 A C -0.589 177.062 177.584 0.113 0.000 1.040 30 A CA -0.559 51.667 52.037 0.315 0.000 0.707 30 A CB 1.113 20.341 19.000 0.380 0.000 1.235 30 A HN 0.663 nan 8.150 nan 0.000 0.418 31 I N 1.370 121.985 120.570 0.075 0.000 2.509 31 I HA 0.423 4.595 4.170 0.003 0.000 0.293 31 I C -0.112 176.016 176.117 0.020 0.000 1.020 31 I CA -0.449 60.838 61.300 -0.021 0.000 1.088 31 I CB 2.254 40.123 38.000 -0.219 0.000 1.267 31 I HN 0.759 nan 8.210 nan 0.000 0.430 32 Q N 6.161 125.912 119.800 -0.081 0.000 2.322 32 Q HA 0.664 5.006 4.340 0.003 0.000 0.265 32 Q C -1.712 174.155 176.000 -0.222 0.000 0.985 32 Q CA -0.644 54.927 55.803 -0.386 0.000 0.849 32 Q CB 1.845 30.151 28.738 -0.720 0.000 1.274 32 Q HN 0.594 nan 8.270 nan 0.000 0.449 33 L N 2.782 123.911 121.223 -0.157 0.000 2.342 33 L HA 0.444 4.785 4.340 0.003 0.000 0.271 33 L C -0.119 176.828 176.870 0.128 0.000 1.008 33 L CA -1.156 53.679 54.840 -0.009 0.000 0.818 33 L CB 1.610 43.681 42.059 0.019 0.000 1.296 33 L HN 0.776 nan 8.230 nan 0.000 0.427 34 D N 0.817 121.304 120.400 0.145 0.000 2.433 34 D HA 0.088 4.730 4.640 0.003 0.000 0.255 34 D C 1.196 177.718 176.300 0.370 0.000 1.226 34 D CA -0.227 53.897 54.000 0.206 0.000 1.015 34 D CB 0.842 41.709 40.800 0.112 0.000 1.091 34 D HN 0.567 nan 8.370 nan 0.000 0.527 35 G N -1.040 107.943 108.800 0.305 0.000 2.509 35 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 35 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 35 G C 0.825 175.873 174.900 0.248 0.000 1.124 35 G CA 0.348 45.563 45.100 0.191 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 0.262 0.000 2.349 36 D HA 0.162 4.803 4.640 0.003 0.000 0.215 36 D C 1.991 178.497 176.300 0.343 0.000 1.016 36 D CA 0.885 55.045 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 3.720 3.960 0.003 0.000 0.231 37 G HA3 -0.242 3.720 3.960 0.003 0.000 0.231 37 G C 0.131 175.063 174.900 0.053 0.000 0.984 37 G CA -0.470 44.757 45.100 0.211 0.000 0.660 37 G HN 0.182 nan 8.290 nan 0.000 0.525 38 N N 0.349 119.094 118.700 0.076 0.000 2.518 38 N HA 0.347 5.089 4.740 0.003 0.000 0.266 38 N C 0.627 176.136 175.510 -0.002 0.000 1.196 38 N CA 0.061 53.126 53.050 0.024 0.000 0.947 38 N CB 0.895 39.401 38.487 0.032 0.000 1.098 38 N HN 0.325 nan 8.380 nan 0.000 0.450 39 I N 2.811 123.372 120.570 -0.015 0.000 2.379 39 I HA 0.008 4.180 4.170 0.003 0.000 0.290 39 I C 1.452 177.565 176.117 -0.006 0.000 1.063 39 I CA -0.103 61.191 61.300 -0.011 0.000 1.351 39 I CB 0.604 38.618 38.000 0.023 0.000 1.410 39 I HN 0.366 nan 8.210 nan 0.000 0.505 40 L N 5.362 126.573 121.223 -0.021 0.000 2.316 40 L HA 0.210 4.551 4.340 0.003 0.000 0.207 40 L C 0.582 177.453 176.870 0.003 0.000 1.070 40 L CA 0.520 55.344 54.840 -0.026 0.000 0.820 40 L CB -0.077 41.938 42.059 -0.073 0.000 0.992 40 L HN 0.622 nan 8.230 nan 0.000 0.466 41 Q N -1.258 118.557 119.800 0.026 0.000 2.418 41 Q HA 0.442 4.784 4.340 0.003 0.000 0.282 41 Q C -1.905 174.212 176.000 0.195 0.000 1.044 41 Q CA -0.631 55.233 55.803 0.102 0.000 0.813 41 Q CB 3.209 32.014 28.738 0.112 0.000 1.428 41 Q HN -0.047 nan 8.270 nan 0.000 0.402 42 Y N 2.192 122.528 120.300 0.059 0.000 2.313 42 Y HA 0.220 4.771 4.550 0.001 0.000 0.320 42 Y C -1.315 174.628 175.900 0.072 0.000 1.171 42 Y CA -0.826 57.312 58.100 0.064 0.000 1.093 42 Y CB 1.010 39.492 38.460 0.037 0.000 1.224 42 Y HN 0.817 nan 8.280 nan 0.000 0.421 43 N N 3.217 121.933 118.700 0.027 0.000 2.447 43 N HA 0.459 5.201 4.740 0.003 0.000 0.271 43 N C 0.696 176.245 175.510 0.065 0.000 1.226 43 N CA 0.103 53.185 53.050 0.054 0.000 0.980 43 N CB 1.350 39.840 38.487 0.006 0.000 1.206 43 N HN 0.643 nan 8.380 nan 0.000 0.558 44 A N 0.297 123.148 122.820 0.052 0.000 1.933 44 A HA 0.040 4.361 4.320 0.003 0.000 0.218 44 A C 2.149 179.759 177.584 0.043 0.000 1.175 44 A CA 2.121 54.193 52.037 0.059 0.000 0.628 44 A CB -1.391 17.627 19.000 0.030 0.000 0.814 44 A HN 0.889 nan 8.150 nan 0.000 0.444 45 A N -0.329 122.493 122.820 0.002 0.000 1.933 45 A HA -0.141 4.180 4.320 0.003 0.000 0.218 45 A C 1.957 179.565 177.584 0.040 0.000 1.175 45 A CA 2.113 54.157 52.037 0.011 0.000 0.628 45 A CB -0.430 18.557 19.000 -0.022 0.000 0.814 45 A HN 0.549 nan 8.150 nan 0.000 0.444 46 E N 0.020 120.217 120.200 -0.005 0.000 2.047 46 E HA -0.048 4.304 4.350 0.003 0.000 0.191 46 E C 2.002 178.662 176.600 0.100 0.000 0.987 46 E CA 1.531 57.906 56.400 -0.041 0.000 0.799 46 E CB -0.792 28.653 29.700 -0.424 0.000 0.752 46 E HN 0.394 nan 8.360 nan 0.000 0.449 47 G N 0.231 109.151 108.800 0.199 0.000 2.432 47 G HA2 -0.255 3.706 3.960 0.003 0.000 0.219 47 G HA3 -0.255 3.706 3.960 0.003 0.000 0.219 47 G C 1.176 176.173 174.900 0.161 0.000 1.135 47 G CA 1.017 46.286 45.100 0.281 0.000 0.767 47 G HN 0.244 nan 8.290 nan 0.000 0.550 48 D N 0.490 120.958 120.400 0.114 0.000 2.144 48 D HA -0.030 4.611 4.640 0.003 0.000 0.200 48 D C 2.507 178.865 176.300 0.096 0.000 0.978 48 D CA 0.375 54.426 54.000 0.085 0.000 0.833 48 D CB -0.065 40.771 40.800 0.060 0.000 0.961 48 D HN 0.384 nan 8.370 nan 0.000 0.470 49 I N 0.627 121.269 120.570 0.119 0.000 2.286 49 I HA -0.184 3.987 4.170 0.003 0.000 0.245 49 I C 2.290 178.510 176.117 0.171 0.000 1.104 49 I CA 1.491 62.876 61.300 0.141 0.000 1.397 49 I CB -0.112 37.993 38.000 0.174 0.000 1.072 49 I HN 0.076 nan 8.210 nan 0.000 0.417 50 T N -3.301 111.369 114.554 0.193 0.000 2.990 50 T HA 0.329 4.681 4.350 0.003 0.000 0.250 50 T C 1.584 176.362 174.700 0.130 0.000 1.041 50 T CA 0.519 62.735 62.100 0.194 0.000 1.010 50 T CB 0.874 69.883 68.868 0.235 0.000 1.003 50 T HN 0.465 nan 8.240 nan 0.000 0.499 51 G N 1.652 110.522 108.800 0.118 0.000 2.225 51 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 51 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 51 G C 0.193 175.130 174.900 0.061 0.000 0.988 51 G CA -0.091 45.053 45.100 0.073 0.000 0.625 51 G HN 0.672 nan 8.290 nan 0.000 0.527 52 R N 1.086 121.638 120.500 0.088 0.000 2.594 52 R HA 0.487 4.828 4.340 0.003 0.000 0.272 52 R C -0.133 176.172 176.300 0.008 0.000 1.074 52 R CA -0.391 55.711 56.100 0.003 0.000 1.105 52 R CB 0.399 30.646 30.300 -0.088 0.000 1.008 52 R HN 0.198 nan 8.270 nan 0.000 0.472 53 D N 2.835 123.198 120.400 -0.061 0.000 2.347 53 D HA 0.173 4.815 4.640 0.003 0.000 0.235 53 D C -1.684 174.557 176.300 -0.098 0.000 1.149 53 D CA -2.270 51.708 54.000 -0.037 0.000 0.850 53 D CB 1.404 42.182 40.800 -0.036 0.000 1.061 53 D HN 0.165 nan 8.370 nan 0.000 0.487 54 P HA -0.170 nan 4.420 nan 0.000 0.216 54 P C 0.948 178.205 177.300 -0.072 0.000 1.157 54 P CA 1.546 64.639 63.100 -0.012 0.000 0.880 54 P CB 0.319 32.134 31.700 0.192 0.000 0.791 55 K N -0.642 119.741 120.400 -0.027 0.000 2.283 55 K HA -0.103 4.219 4.320 0.003 0.000 0.202 55 K C 2.155 178.720 176.600 -0.058 0.000 1.048 55 K CA 0.925 57.196 56.287 -0.028 0.000 0.948 55 K CB -0.210 32.285 32.500 -0.009 0.000 0.742 55 K HN 0.333 nan 8.250 nan 0.000 0.458 56 Q N 0.297 120.046 119.800 -0.086 0.000 2.245 56 Q HA -0.076 4.266 4.340 0.003 0.000 0.201 56 Q C 2.074 177.996 176.000 -0.131 0.000 0.955 56 Q CA 1.346 57.092 55.803 -0.094 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 -2.502 117.285 119.914 -0.211 0.000 3.590 57 V HA 0.166 4.287 4.120 0.003 0.000 0.265 57 V C 1.066 177.062 176.094 -0.163 0.000 1.239 57 V CA -0.023 62.131 62.300 -0.244 0.000 1.117 57 V CB -0.239 31.307 31.823 -0.461 0.000 0.818 57 V HN 0.056 nan 8.190 nan 0.000 0.451 58 I N 2.817 123.317 120.570 -0.117 0.000 2.668 58 I HA 0.445 4.617 4.170 0.003 0.000 0.285 58 I C 1.550 177.641 176.117 -0.042 0.000 1.168 58 I CA 1.596 62.868 61.300 -0.047 0.000 1.424 58 I CB 0.413 38.406 38.000 -0.011 0.000 1.377 58 I HN 0.484 nan 8.210 nan 0.000 0.560 59 G N 4.629 113.411 108.800 -0.030 0.000 2.194 59 G HA2 -0.227 3.735 3.960 0.003 0.000 0.236 59 G HA3 -0.227 3.735 3.960 0.003 0.000 0.236 59 G C 0.324 175.204 174.900 -0.033 0.000 0.987 59 G CA -0.404 44.681 45.100 -0.025 0.000 0.635 59 G HN 0.540 nan 8.290 nan 0.000 0.520 60 K N 0.482 120.852 120.400 -0.050 0.000 2.090 60 K HA 0.351 4.672 4.320 0.003 0.000 0.250 60 K C -0.076 176.491 176.600 -0.055 0.000 1.004 60 K CA -0.734 55.517 56.287 -0.061 0.000 0.919 60 K CB 0.619 33.065 32.500 -0.090 0.000 1.045 60 K HN 0.130 nan 8.250 nan 0.000 0.471 61 N N 2.030 120.689 118.700 -0.069 0.000 2.422 61 N HA -0.007 4.734 4.740 0.003 0.000 0.264 61 N C 0.392 175.807 175.510 -0.157 0.000 1.063 61 N CA 0.032 53.039 53.050 -0.073 0.000 0.959 61 N CB 0.450 38.908 38.487 -0.048 0.000 1.087 61 N HN 0.495 nan 8.380 nan 0.000 0.483 62 F N 4.596 124.303 119.950 -0.405 0.000 2.126 62 F HA -0.120 4.407 4.527 0.001 0.000 0.299 62 F C 1.042 176.392 175.800 -0.751 0.000 1.096 62 F CA 1.611 59.226 58.000 -0.642 0.000 1.255 62 F CB -0.050 38.393 39.000 -0.929 0.000 0.997 62 F HN 0.508 nan 8.300 nan 0.000 0.479 63 F N 0.146 119.853 119.950 -0.405 0.000 2.416 63 F HA 0.073 4.600 4.527 -0.000 0.000 0.296 63 F C 2.359 177.848 175.800 -0.518 0.000 1.099 63 F CA 1.087 58.709 58.000 -0.629 0.000 1.427 63 F CB -0.713 37.663 39.000 -1.039 0.000 1.079 63 F HN -0.115 nan 8.300 nan 0.000 0.536 64 K N -0.107 120.153 120.400 -0.233 0.000 2.128 64 K HA -0.039 4.282 4.320 0.003 0.000 0.202 64 K C 0.749 177.209 176.600 -0.232 0.000 1.050 64 K CA 1.652 57.827 56.287 -0.187 0.000 0.966 64 K CB 0.083 32.518 32.500 -0.109 0.000 0.759 64 K HN 0.104 nan 8.250 nan 0.000 0.454 65 D N -1.142 119.107 120.400 -0.252 0.000 2.504 65 D HA 0.031 4.673 4.640 0.003 0.000 0.276 65 D C 1.533 177.662 176.300 -0.286 0.000 1.073 65 D CA 0.142 54.000 54.000 -0.237 0.000 0.905 65 D CB 0.851 41.565 40.800 -0.143 0.000 1.350 65 D HN -0.087 nan 8.370 nan 0.000 0.496 66 V N 0.556 120.260 119.914 -0.350 0.000 2.379 66 V HA 0.115 4.236 4.120 0.003 0.000 0.245 66 V C 1.209 177.017 176.094 -0.477 0.000 1.044 66 V CA 1.471 63.560 62.300 -0.351 0.000 1.036 66 V CB -0.147 31.472 31.823 -0.340 0.000 0.664 66 V HN 0.252 nan 8.190 nan 0.000 0.453 67 A N 0.021 122.359 122.820 -0.803 0.000 3.297 67 A HA 0.500 4.822 4.320 0.003 0.000 0.304 67 A C -1.416 175.746 177.584 -0.703 0.000 0.963 67 A CA -0.746 50.744 52.037 -0.912 0.000 0.935 67 A CB 0.236 18.176 19.000 -1.766 0.000 1.093 67 A HN 0.327 nan 8.150 nan 0.000 0.480 68 P HA -0.141 nan 4.420 nan 0.000 0.222 68 P C 1.665 178.819 177.300 -0.243 0.000 1.147 68 P CA 1.572 64.407 63.100 -0.442 0.000 0.790 68 P CB -0.409 30.938 31.700 -0.589 0.000 0.780 69 C N -1.143 118.050 119.300 -0.177 0.000 2.437 69 C HA 0.016 4.478 4.460 0.003 0.000 0.283 69 C C 2.494 177.597 174.990 0.189 0.000 1.424 69 C CA 1.165 60.215 59.018 0.053 0.000 1.782 69 C CB -2.424 25.413 27.740 0.162 0.000 1.833 69 C HN 0.344 nan 8.230 nan 0.000 0.532 70 T N -3.245 111.272 114.554 -0.060 0.000 3.107 70 T HA 0.043 4.395 4.350 0.003 0.000 0.249 70 T C 0.348 175.102 174.700 0.091 0.000 1.096 70 T CA 0.674 62.677 62.100 -0.163 0.000 1.012 70 T CB -0.543 67.763 68.868 -0.937 0.000 0.977 70 T HN 0.496 nan 8.240 nan 0.000 0.527 71 D N 3.010 123.455 120.400 0.075 0.000 2.470 71 D HA 0.326 4.968 4.640 0.003 0.000 0.226 71 D C -0.345 176.076 176.300 0.202 0.000 1.196 71 D CA -0.052 54.036 54.000 0.147 0.000 0.979 71 D CB -0.209 40.601 40.800 0.016 0.000 1.059 71 D HN 0.567 nan 8.370 nan 0.000 0.515 72 S N 1.858 117.714 115.700 0.260 0.000 2.587 72 S HA 0.469 4.940 4.470 0.003 0.000 0.269 72 S C -2.480 172.222 174.600 0.171 0.000 1.154 72 S CA -1.098 57.229 58.200 0.212 0.000 0.824 72 S CB 1.815 65.186 63.200 0.285 0.000 1.118 72 S HN -0.051 nan 8.310 nan 0.000 0.462 73 P HA -0.004 nan 4.420 nan 0.000 0.219 73 P C 0.693 178.021 177.300 0.046 0.000 1.146 73 P CA 1.227 64.349 63.100 0.036 0.000 0.808 73 P CB 0.004 31.714 31.700 0.016 0.000 0.779 74 E N -2.859 117.413 120.200 0.120 0.000 2.418 74 E HA -0.028 4.324 4.350 0.003 0.000 0.197 74 E C 1.177 177.763 176.600 -0.024 0.000 1.026 74 E CA 0.681 57.126 56.400 0.075 0.000 0.862 74 E CB -0.333 29.515 29.700 0.246 0.000 0.799 74 E HN 0.272 nan 8.360 nan 0.000 0.518 75 F N -1.896 118.040 119.950 -0.024 0.000 1.965 75 F HA 0.103 4.627 4.527 -0.005 0.000 0.237 75 F C 1.517 177.408 175.800 0.152 0.000 1.132 75 F CA -0.354 57.647 58.000 0.001 0.000 1.272 75 F CB -0.659 38.278 39.000 -0.105 0.000 1.657 75 F HN -0.093 nan 8.300 nan 0.000 0.525 76 Y N 1.649 122.132 120.300 0.306 0.000 2.151 76 Y HA -0.029 4.522 4.550 0.001 0.000 0.284 76 Y C 2.271 178.112 175.900 -0.098 0.000 1.166 76 Y CA 1.802 59.766 58.100 -0.227 0.000 1.163 76 Y CB -1.072 37.079 38.460 -0.514 0.000 0.974 76 Y HN 0.204 nan 8.280 nan 0.000 0.511 77 G N -0.008 108.755 108.800 -0.062 0.000 2.440 77 G HA2 -0.275 3.686 3.960 0.003 0.000 0.218 77 G HA3 -0.275 3.686 3.960 0.003 0.000 0.218 77 G C 1.800 176.635 174.900 -0.110 0.000 1.154 77 G CA 1.021 46.019 45.100 -0.170 0.000 0.767 77 G HN 0.410 nan 8.290 nan 0.000 0.552 78 K N -0.586 119.792 120.400 -0.038 0.000 2.057 78 K HA -0.019 4.302 4.320 0.003 0.000 0.207 78 K C 2.169 178.781 176.600 0.020 0.000 1.049 78 K CA 1.087 57.352 56.287 -0.036 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 3.268 123.204 119.950 -0.023 0.000 2.069 79 F HA -0.287 4.242 4.527 0.003 0.000 0.298 79 F C 2.163 177.867 175.800 -0.160 0.000 1.113 79 F CA 2.083 60.075 58.000 -0.013 0.000 1.214 79 F CB -0.192 38.900 39.000 0.154 0.000 0.978 79 F HN -0.090 nan 8.300 nan 0.000 0.474 80 K N 0.221 120.524 120.400 -0.162 0.000 2.148 80 K HA -0.185 4.137 4.320 0.003 0.000 0.204 80 K C 1.945 178.362 176.600 -0.305 0.000 1.050 80 K CA 1.655 57.753 56.287 -0.316 0.000 0.942 80 K CB -0.839 31.460 32.500 -0.335 0.000 0.724 80 K HN 0.355 nan 8.250 nan 0.000 0.446 81 E N 1.232 121.294 120.200 -0.229 0.000 2.072 81 E HA -0.110 4.242 4.350 0.003 0.000 0.191 81 E C 2.020 178.513 176.600 -0.179 0.000 0.985 81 E CA 1.703 58.002 56.400 -0.170 0.000 0.801 81 E CB -0.544 29.085 29.700 -0.118 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 -0.224 0.000 2.402 82 G HA2 -0.180 3.781 3.960 0.003 0.000 0.216 82 G HA3 -0.180 3.781 3.960 0.003 0.000 0.216 82 G C 1.830 176.570 174.900 -0.268 0.000 1.162 82 G CA 0.978 45.962 45.100 -0.193 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 -0.593 0.000 2.295 83 V HA -0.139 3.982 4.120 0.003 0.000 0.246 83 V C 3.322 179.295 176.094 -0.202 0.000 1.049 83 V CA 2.047 64.004 62.300 -0.571 0.000 1.024 83 V CB -0.861 30.472 31.823 -0.816 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 4.150 4.320 0.003 0.000 0.218 84 A C 2.401 179.947 177.584 -0.064 0.000 1.175 84 A CA 2.141 54.114 52.037 -0.107 0.000 0.628 84 A CB -0.557 18.377 19.000 -0.110 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 -0.063 0.000 2.461 85 S HA 0.303 4.775 4.470 0.003 0.000 0.228 85 S C 1.523 176.124 174.600 0.001 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 2.178 110.994 108.800 0.025 0.000 2.160 86 G HA2 -0.221 3.740 3.960 0.003 0.000 0.251 86 G HA3 -0.221 3.740 3.960 0.003 0.000 0.251 86 G C -0.351 174.592 174.900 0.070 0.000 1.008 86 G CA -0.067 45.075 45.100 0.070 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 5.375 4.740 0.003 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 0.071 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 2.327 123.620 121.223 0.116 0.000 2.588 88 L HA 0.540 4.881 4.340 0.003 0.000 0.263 88 L C -1.761 175.194 176.870 0.141 0.000 0.935 88 L CA -0.267 54.648 54.840 0.124 0.000 0.891 88 L CB 1.837 43.997 42.059 0.168 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 0.145 0.000 2.875 89 N HA 0.524 5.266 4.740 0.003 0.000 0.253 89 N C -1.643 173.988 175.510 0.201 0.000 1.296 89 N CA 0.155 53.322 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 1.004 121.341 120.200 0.229 0.000 2.319 93 E HA 0.523 4.874 4.350 0.003 0.000 0.268 93 E C -1.814 175.017 176.600 0.384 0.000 1.050 93 E CA -0.701 55.794 56.400 0.159 0.000 0.878 93 E CB 1.952 31.707 29.700 0.091 0.000 1.066 93 E HN 0.614 nan 8.360 nan 0.000 0.406 94 Y N -0.525 119.826 120.300 0.087 0.000 2.624 94 Y HA 0.201 4.768 4.550 0.028 0.000 0.334 94 Y C -1.127 174.781 175.900 0.014 0.000 1.155 94 Y CA -0.554 57.658 58.100 0.188 0.000 1.046 94 Y CB 2.284 41.006 38.460 0.436 0.000 1.316 94 Y HN 0.355 nan 8.280 nan 0.000 0.457 95 T N 4.677 119.186 114.554 -0.075 0.000 2.770 95 T HA 0.460 4.812 4.350 0.003 0.000 0.283 95 T C -1.357 173.538 174.700 0.324 0.000 0.988 95 T CA -0.356 61.758 62.100 0.023 0.000 0.957 95 T CB 0.061 68.910 68.868 -0.031 0.000 0.930 95 T HN 0.219 nan 8.240 nan 0.000 0.443 96 F N 4.039 124.123 119.950 0.223 0.000 2.411 96 F HA 0.368 4.899 4.527 0.008 0.000 0.355 96 F C 0.971 176.851 175.800 0.133 0.000 1.117 96 F CA -1.897 56.231 58.000 0.213 0.000 1.139 96 F CB 0.977 40.101 39.000 0.207 0.000 1.120 96 F HN 0.604 nan 8.300 nan 0.000 0.493 97 D N 0.560 121.141 120.400 0.301 0.000 2.563 97 D HA 0.008 4.650 4.640 0.003 0.000 0.256 97 D C -0.657 175.743 176.300 0.166 0.000 1.400 97 D CA -0.171 53.941 54.000 0.186 0.000 0.800 97 D CB -1.024 39.862 40.800 0.143 0.000 1.145 97 D HN 0.240 nan 8.370 nan 0.000 0.501 98 Y N 4.136 124.452 120.300 0.026 0.000 2.452 98 Y HA 0.302 4.850 4.550 -0.003 0.000 0.348 98 Y C 0.767 176.653 175.900 -0.023 0.000 0.985 98 Y CA -0.340 57.746 58.100 -0.022 0.000 1.214 98 Y CB 0.036 38.447 38.460 -0.080 0.000 1.136 98 Y HN 0.234 nan 8.280 nan 0.000 0.523 102 P HA 0.327 nan 4.420 nan 0.000 0.262 102 P C -0.768 176.576 177.300 0.073 0.000 1.182 102 P CA 0.098 63.246 63.100 0.080 0.000 0.761 102 P CB 0.311 32.045 31.700 0.056 0.000 0.795 103 T N 3.107 117.720 114.554 0.098 0.000 2.937 103 T HA 0.265 4.616 4.350 0.003 0.000 0.297 103 T C -0.413 174.289 174.700 0.004 0.000 0.991 103 T CA -0.807 61.331 62.100 0.062 0.000 0.990 103 T CB 1.197 70.125 68.868 0.101 0.000 0.991 103 T HN 0.215 nan 8.240 nan 0.000 0.440 104 K N 3.063 123.447 120.400 -0.027 0.000 2.276 104 K HA 0.601 4.923 4.320 0.003 0.000 0.283 104 K C -0.188 176.342 176.600 -0.118 0.000 1.044 104 K CA -0.484 55.763 56.287 -0.067 0.000 0.944 104 K CB 0.443 32.920 32.500 -0.039 0.000 1.012 104 K HN 0.515 nan 8.250 nan 0.000 0.472 105 V N 0.074 119.876 119.914 -0.187 0.000 3.130 105 V HA 0.544 4.666 4.120 0.003 0.000 0.310 105 V C -1.172 174.822 176.094 -0.167 0.000 1.158 105 V CA -1.201 60.968 62.300 -0.218 0.000 1.029 105 V CB 1.727 33.317 31.823 -0.388 0.000 1.057 105 V HN 0.753 nan 8.190 nan 0.000 0.436 106 K N 1.218 121.510 120.400 -0.181 0.000 2.185 106 K HA 0.772 5.094 4.320 0.003 0.000 0.269 106 K C -1.437 175.139 176.600 -0.041 0.000 0.987 106 K CA -0.558 55.646 56.287 -0.138 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 4.292 124.121 119.914 -0.141 0.000 2.555 107 V HA 0.355 4.477 4.120 0.003 0.000 0.302 107 V C -0.283 175.741 176.094 -0.117 0.000 1.038 107 V CA -0.806 61.384 62.300 -0.183 0.000 0.887 107 V CB 1.349 32.719 31.823 -0.755 0.000 0.991 107 V HN 0.877 nan 8.190 nan 0.000 0.434 111 K N 2.498 122.979 120.400 0.134 0.000 2.448 111 K HA 0.281 4.603 4.320 0.003 0.000 0.278 111 K C -0.183 176.403 176.600 -0.023 0.000 1.009 111 K CA 0.226 56.471 56.287 -0.069 0.000 0.995 111 K CB 0.708 33.147 32.500 -0.102 0.000 0.917 111 K HN 0.607 nan 8.250 nan 0.000 0.481 112 A N 3.828 126.531 122.820 -0.196 0.000 2.406 112 A HA 0.041 4.362 4.320 0.003 0.000 0.243 112 A C 0.950 178.524 177.584 -0.016 0.000 1.082 112 A CA -0.400 51.632 52.037 -0.008 0.000 0.786 112 A CB 0.321 19.152 19.000 -0.281 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 0.083 0.000 2.017 113 L HA 0.008 4.349 4.340 0.003 0.000 0.208 113 L C 1.365 178.230 176.870 -0.008 0.000 1.073 113 L CA 2.449 57.314 54.840 0.041 0.000 0.745 113 L CB -0.345 41.757 42.059 0.071 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 5.112 4.470 0.003 0.000 0.305 114 S C 0.203 174.758 174.600 -0.075 0.000 1.107 114 S CA -0.429 57.751 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 1.920 110.683 108.800 -0.062 0.000 2.566 115 G HA2 -0.236 3.726 3.960 0.003 0.000 0.280 115 G HA3 -0.236 3.726 3.960 0.003 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 -0.227 120.099 120.400 -0.123 0.000 2.621 116 D HA 0.577 5.218 4.640 0.003 0.000 0.274 116 D C -0.351 175.840 176.300 -0.183 0.000 1.215 116 D CA 0.290 54.203 54.000 -0.144 0.000 0.810 116 D CB 0.426 41.237 40.800 0.018 0.000 1.248 116 D HN 0.499 nan 8.370 nan 0.000 0.517 117 S N 1.000 116.416 115.700 -0.475 0.000 2.599 117 S HA 0.665 5.137 4.470 0.003 0.000 0.287 117 S C -1.439 172.642 174.600 -0.865 0.000 1.105 117 S CA -0.538 57.411 58.200 -0.418 0.000 0.899 117 S CB 1.156 64.122 63.200 -0.389 0.000 1.100 117 S HN 0.228 nan 8.310 nan 0.000 0.482 118 Y N -0.339 119.814 120.300 -0.245 0.000 2.396 118 Y HA 0.417 4.968 4.550 0.003 0.000 0.332 118 Y C -1.130 174.604 175.900 -0.277 0.000 1.034 118 Y CA -0.866 57.144 58.100 -0.150 0.000 1.057 118 Y CB 1.009 39.541 38.460 0.121 0.000 1.220 118 Y HN 0.667 nan 8.280 nan 0.000 0.440 119 W N 2.758 123.994 121.300 -0.107 0.000 2.316 119 W HA 0.667 5.328 4.660 0.001 0.000 0.321 119 W C -0.875 175.320 176.519 -0.539 0.000 1.203 119 W CA -0.776 56.284 57.345 -0.475 0.000 1.214 119 W CB 1.204 30.115 29.460 -0.915 0.000 1.169 119 W HN 0.128 nan 8.180 nan 0.000 0.561 120 V N 4.662 124.394 119.914 -0.304 0.000 2.376 120 V HA 0.369 4.491 4.120 0.003 0.000 0.287 120 V C -0.725 175.220 176.094 -0.248 0.000 1.015 120 V CA -0.972 61.186 62.300 -0.236 0.000 0.834 120 V CB 0.194 31.930 31.823 -0.144 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 5.334 4.527 0.000 0.000 0.332 121 F C 0.079 176.106 175.800 0.378 0.000 1.093 121 F CA -1.085 57.042 58.000 0.211 0.000 1.003 121 F CB 2.000 40.951 39.000 -0.082 0.000 1.151 121 F HN 0.164 nan 8.300 nan 0.000 0.474 122 V N 2.470 122.782 119.914 0.663 0.000 2.808 122 V HA 0.581 4.703 4.120 0.003 0.000 0.308 122 V C -0.836 175.416 176.094 0.263 0.000 1.099 122 V CA -1.164 61.395 62.300 0.433 0.000 0.920 122 V CB 2.206 34.254 31.823 0.375 0.000 1.014 122 V HN 0.798 nan 8.190 nan 0.000 0.425 123 K N 3.084 123.429 120.400 -0.092 0.000 2.512 123 K HA 0.754 5.075 4.320 0.003 0.000 0.263 123 K C -0.827 175.656 176.600 -0.194 0.000 0.966 123 K CA -1.137 55.024 56.287 -0.209 0.000 0.851 123 K CB 2.469 34.660 32.500 -0.514 0.000 1.395 123 K HN 0.442 nan 8.250 nan 0.000 0.440 124 R N 0.817 121.245 120.500 -0.121 0.000 2.594 124 R HA 0.268 4.610 4.340 0.003 0.000 0.272 124 R C 0.284 176.505 176.300 -0.132 0.000 1.074 124 R CA -0.400 55.641 56.100 -0.099 0.000 1.105 124 R CB 0.899 31.171 30.300 -0.047 0.000 1.008 124 R HN 0.599 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.851 119.914 -0.105 0.000 2.409 125 V HA 0.000 4.122 4.120 0.003 0.000 0.244 125 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 125 V CB 0.000 31.766 31.823 -0.094 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556