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 2qhq_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGFGXXXELQ QFLDALASSP EXIEFETTXA VIEDNYDFTP AAFTNGNTQN DATA SEQUENCE DANENNGSCX IFAFGLLNAL DXEATLACFG RFYREDVLLH PENNDHQNIR DATA SEQUENCE NFXVTGWEGI QFETSALTA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.884 176.870 0.024 0.000 1.165 3 L CA 0.000 54.845 54.840 0.008 0.000 0.813 3 L CB 0.000 42.067 42.059 0.014 0.000 0.961 4 G N 0.695 109.515 108.800 0.033 0.000 2.720 4 G HA2 0.070 4.029 3.960 -0.000 0.000 0.237 4 G HA3 0.070 4.029 3.960 -0.000 0.000 0.237 4 G C -0.609 174.347 174.900 0.094 0.000 1.239 4 G CA -0.025 45.116 45.100 0.070 0.000 0.847 4 G HN 0.072 nan 8.290 nan 0.000 0.593 5 F N 1.553 121.498 119.950 -0.007 0.000 2.602 5 F HA 0.411 4.938 4.527 -0.000 0.000 0.385 5 F C 1.003 176.798 175.800 -0.009 0.000 1.063 5 F CA 1.243 59.239 58.000 -0.008 0.000 1.233 5 F CB -0.098 38.898 39.000 -0.006 0.000 1.067 5 F HN 1.253 nan 8.300 nan 0.000 0.564 11 L N 4.127 125.377 121.223 0.044 0.000 2.017 11 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 11 L C 2.285 179.259 176.870 0.174 0.000 1.073 11 L CA 2.494 57.406 54.840 0.120 0.000 0.745 11 L CB -0.465 41.638 42.059 0.073 0.000 0.894 11 L HN 0.714 nan 8.230 nan 0.000 0.432 12 Q N -0.639 119.220 119.800 0.099 0.000 2.096 12 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 12 Q C 2.298 178.359 176.000 0.102 0.000 0.982 12 Q CA 2.126 57.982 55.803 0.088 0.000 0.850 12 Q CB -0.365 28.399 28.738 0.044 0.000 0.901 12 Q HN 0.642 nan 8.270 nan 0.000 0.422 13 Q N -0.911 118.949 119.800 0.100 0.000 2.119 13 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 13 Q C 1.719 177.785 176.000 0.110 0.000 0.972 13 Q CA 1.683 57.535 55.803 0.082 0.000 0.847 13 Q CB -0.630 28.149 28.738 0.068 0.000 0.903 13 Q HN 0.507 nan 8.270 nan 0.000 0.433 14 F N -0.040 119.937 119.950 0.044 0.000 2.095 14 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 14 F C 1.517 177.370 175.800 0.089 0.000 1.104 14 F CA 1.484 59.521 58.000 0.061 0.000 1.232 14 F CB -0.136 38.910 39.000 0.077 0.000 0.987 14 F HN 0.121 nan 8.300 nan 0.000 0.475 15 L N -0.177 121.179 121.223 0.223 0.000 2.056 15 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 15 L C 2.121 178.985 176.870 -0.010 0.000 1.078 15 L CA 1.318 56.228 54.840 0.116 0.000 0.749 15 L CB -0.851 41.302 42.059 0.157 0.000 0.901 15 L HN 0.069 nan 8.230 nan 0.000 0.433 16 D N 0.285 120.686 120.400 0.002 0.000 2.144 16 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 16 D C 2.221 178.486 176.300 -0.058 0.000 0.984 16 D CA 1.496 55.486 54.000 -0.017 0.000 0.834 16 D CB -0.001 40.799 40.800 0.001 0.000 0.955 16 D HN 0.315 nan 8.370 nan 0.000 0.465 17 A N 0.638 123.394 122.820 -0.106 0.000 1.897 17 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 17 A C 2.125 179.599 177.584 -0.182 0.000 1.181 17 A CA 0.813 52.767 52.037 -0.137 0.000 0.620 17 A CB -0.657 18.247 19.000 -0.160 0.000 0.821 17 A HN 0.241 nan 8.150 nan 0.000 0.443 18 L N -0.064 120.981 121.223 -0.297 0.000 2.042 18 L HA -0.079 4.260 4.340 -0.000 0.000 0.210 18 L C 2.560 179.375 176.870 -0.092 0.000 1.076 18 L CA 2.275 56.965 54.840 -0.249 0.000 0.749 18 L CB -0.741 41.123 42.059 -0.326 0.000 0.893 18 L HN 0.324 nan 8.230 nan 0.000 0.432 19 A N -1.854 120.930 122.820 -0.061 0.000 1.930 19 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 19 A C 2.500 180.076 177.584 -0.014 0.000 1.175 19 A CA 1.765 53.792 52.037 -0.016 0.000 0.627 19 A CB -0.869 18.129 19.000 -0.004 0.000 0.815 19 A HN 0.533 nan 8.150 nan 0.000 0.443 20 S N -1.229 114.453 115.700 -0.029 0.000 2.371 20 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 20 S C 0.736 175.326 174.600 -0.017 0.000 1.036 20 S CA 1.163 59.351 58.200 -0.019 0.000 0.965 20 S CB -0.044 63.143 63.200 -0.022 0.000 0.845 20 S HN 0.359 nan 8.310 nan 0.000 0.475 21 S N 1.724 117.405 115.700 -0.031 0.000 2.317 21 S HA 0.335 4.804 4.470 -0.000 0.000 0.144 21 S C -2.223 172.361 174.600 -0.027 0.000 1.660 21 S CA -0.818 57.369 58.200 -0.022 0.000 1.273 21 S CB 1.707 64.893 63.200 -0.023 0.000 1.330 21 S HN 0.421 nan 8.310 nan 0.000 0.395 22 P HA -0.108 nan 4.420 nan 0.000 0.219 22 P C 0.368 177.686 177.300 0.029 0.000 1.146 22 P CA 0.899 64.001 63.100 0.003 0.000 0.808 22 P CB 0.360 32.086 31.700 0.044 0.000 0.779 26 E N 3.026 123.280 120.200 0.090 0.000 2.221 26 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 26 E C 0.262 176.945 176.600 0.138 0.000 0.933 26 E CA -0.563 55.896 56.400 0.099 0.000 0.809 26 E CB 1.445 31.182 29.700 0.062 0.000 1.190 26 E HN 0.367 nan 8.360 nan 0.000 0.406 27 F N 2.231 122.186 119.950 0.008 0.000 2.126 27 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 27 F C 1.457 177.260 175.800 0.005 0.000 1.096 27 F CA 1.939 59.961 58.000 0.037 0.000 1.255 27 F CB 0.261 39.350 39.000 0.148 0.000 0.997 27 F HN 0.589 nan 8.300 nan 0.000 0.479 28 E N -0.323 119.952 120.200 0.125 0.000 2.085 28 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 28 E C 2.244 178.778 176.600 -0.110 0.000 0.994 28 E CA 2.041 58.447 56.400 0.009 0.000 0.801 28 E CB -0.861 28.879 29.700 0.067 0.000 0.743 28 E HN 0.369 nan 8.360 nan 0.000 0.453 29 T N 0.490 115.015 114.554 -0.049 0.000 2.737 29 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 29 T C 1.102 175.665 174.700 -0.229 0.000 1.038 29 T CA 1.336 63.416 62.100 -0.033 0.000 1.144 29 T CB -0.422 68.534 68.868 0.147 0.000 0.866 29 T HN 0.180 nan 8.240 nan 0.000 0.434 33 V N 1.422 121.082 119.914 -0.424 0.000 2.407 33 V HA -0.168 3.951 4.120 -0.000 0.000 0.248 33 V C 2.200 178.094 176.094 -0.334 0.000 1.055 33 V CA 2.550 64.584 62.300 -0.444 0.000 1.049 33 V CB -0.472 30.871 31.823 -0.800 0.000 0.662 33 V HN 0.543 nan 8.190 nan 0.000 0.455 34 I N 0.125 120.426 120.570 -0.447 0.000 2.179 34 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 34 I C 2.526 178.623 176.117 -0.034 0.000 1.088 34 I CA 1.920 63.107 61.300 -0.189 0.000 1.357 34 I CB -0.489 37.257 38.000 -0.423 0.000 1.051 34 I HN 0.411 nan 8.210 nan 0.000 0.409 35 E N 1.647 121.758 120.200 -0.149 0.000 2.058 35 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 35 E C 1.611 178.173 176.600 -0.063 0.000 0.997 35 E CA 1.996 58.342 56.400 -0.090 0.000 0.801 35 E CB -0.195 29.435 29.700 -0.117 0.000 0.746 35 E HN 0.373 nan 8.360 nan 0.000 0.450 36 D N -0.478 119.861 120.400 -0.101 0.000 2.224 36 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 36 D C 1.112 177.331 176.300 -0.136 0.000 0.965 36 D CA 0.785 54.722 54.000 -0.106 0.000 0.852 36 D CB -0.105 40.626 40.800 -0.115 0.000 0.947 36 D HN 0.261 nan 8.370 nan 0.000 0.494 37 N N -1.076 117.517 118.700 -0.179 0.000 2.250 37 N HA 0.014 4.753 4.740 -0.000 0.000 0.190 37 N C -0.583 174.503 175.510 -0.706 0.000 1.116 37 N CA 0.156 52.950 53.050 -0.427 0.000 0.881 37 N CB 1.163 39.348 38.487 -0.503 0.000 1.006 37 N HN 0.189 nan 8.380 nan 0.000 0.491 38 Y N 0.268 120.559 120.300 -0.015 0.000 2.553 38 Y HA 0.306 4.856 4.550 -0.000 0.000 0.347 38 Y C -0.534 175.382 175.900 0.026 0.000 1.019 38 Y CA -1.190 56.916 58.100 0.011 0.000 1.032 38 Y CB 1.296 39.776 38.460 0.033 0.000 1.284 38 Y HN -0.224 nan 8.280 nan 0.000 0.466 39 D N 1.941 122.460 120.400 0.199 0.000 2.249 39 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 39 D C -1.148 175.279 176.300 0.212 0.000 1.114 39 D CA -0.011 54.081 54.000 0.155 0.000 0.854 39 D CB 1.261 42.111 40.800 0.083 0.000 1.132 39 D HN 0.295 nan 8.370 nan 0.000 0.461 40 F N 1.739 121.711 119.950 0.037 0.000 2.420 40 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 40 F C -0.323 175.488 175.800 0.018 0.000 1.113 40 F CA -0.396 57.614 58.000 0.016 0.000 1.059 40 F CB 1.350 40.353 39.000 0.006 0.000 1.128 40 F HN -0.032 nan 8.300 nan 0.000 0.475 41 T N 7.766 121.907 114.554 -0.687 0.000 2.847 41 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 41 T C -2.721 171.419 174.700 -0.933 0.000 0.998 41 T CA -1.331 60.379 62.100 -0.651 0.000 0.967 41 T CB 1.465 70.171 68.868 -0.271 0.000 0.954 41 T HN 0.317 nan 8.240 nan 0.000 0.441 42 P HA 0.343 nan 4.420 nan 0.000 0.264 42 P C -1.173 176.054 177.300 -0.123 0.000 1.183 42 P CA -0.052 62.772 63.100 -0.459 0.000 0.763 42 P CB 0.417 32.026 31.700 -0.151 0.000 0.807 43 A N 2.528 125.412 122.820 0.107 0.000 2.455 43 A HA 0.713 5.032 4.320 -0.000 0.000 0.300 43 A C -0.665 177.131 177.584 0.354 0.000 1.040 43 A CA -0.673 51.501 52.037 0.229 0.000 0.697 43 A CB 1.475 20.668 19.000 0.322 0.000 1.265 43 A HN 0.505 nan 8.150 nan 0.000 0.407 44 A N 1.316 124.292 122.820 0.260 0.000 2.388 44 A HA 0.761 5.081 4.320 -0.000 0.000 0.257 44 A C -0.319 177.433 177.584 0.281 0.000 1.095 44 A CA 0.089 52.252 52.037 0.210 0.000 0.791 44 A CB -0.405 18.656 19.000 0.101 0.000 1.029 44 A HN 1.881 nan 8.150 nan 0.000 0.489 45 F N -0.208 119.700 119.950 -0.070 0.000 2.654 45 F HA 0.734 5.261 4.527 -0.000 0.000 0.308 45 F C -0.139 175.554 175.800 -0.179 0.000 1.108 45 F CA -0.491 57.354 58.000 -0.259 0.000 0.957 45 F CB 1.239 39.733 39.000 -0.842 0.000 1.309 45 F HN 0.598 nan 8.300 nan 0.000 0.446 46 T N 0.107 114.571 114.554 -0.150 0.000 2.925 46 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 46 T C -1.147 173.504 174.700 -0.080 0.000 1.021 46 T CA -0.698 61.291 62.100 -0.185 0.000 1.042 46 T CB 1.599 70.417 68.868 -0.083 0.000 1.037 46 T HN 0.850 nan 8.240 nan 0.000 0.481 47 N N 0.205 118.843 118.700 -0.102 0.000 2.701 47 N HA 0.420 5.159 4.740 -0.000 0.000 0.258 47 N C 0.769 176.263 175.510 -0.026 0.000 1.262 47 N CA 0.673 53.708 53.050 -0.024 0.000 0.780 47 N CB 0.556 39.060 38.487 0.027 0.000 1.380 47 N HN 1.226 nan 8.380 nan 0.000 0.548 48 G N 3.615 112.406 108.800 -0.015 0.000 2.646 48 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.324 48 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.324 48 G C 0.738 175.622 174.900 -0.027 0.000 1.195 48 G CA 0.774 45.863 45.100 -0.018 0.000 0.976 48 G HN 0.596 nan 8.290 nan 0.000 0.546 49 N N 1.548 120.233 118.700 -0.026 0.000 2.336 49 N HA 0.317 5.057 4.740 -0.000 0.000 0.189 49 N C 0.513 175.996 175.510 -0.044 0.000 1.113 49 N CA 1.038 54.070 53.050 -0.030 0.000 0.858 49 N CB 0.357 38.831 38.487 -0.021 0.000 0.970 49 N HN 0.830 nan 8.380 nan 0.000 0.471 50 T N -1.978 112.540 114.554 -0.060 0.000 2.859 50 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 50 T C -0.428 174.176 174.700 -0.160 0.000 1.005 50 T CA -0.857 61.187 62.100 -0.093 0.000 1.025 50 T CB 1.978 70.797 68.868 -0.082 0.000 0.977 50 T HN -0.104 nan 8.240 nan 0.000 0.458 51 Q N 2.176 121.875 119.800 -0.168 0.000 2.331 51 Q HA 0.399 4.739 4.340 -0.000 0.000 0.267 51 Q C -0.791 175.052 176.000 -0.262 0.000 1.006 51 Q CA -0.882 54.795 55.803 -0.211 0.000 0.818 51 Q CB 1.673 30.336 28.738 -0.125 0.000 1.276 51 Q HN 0.635 nan 8.270 nan 0.000 0.450 52 N N 2.515 120.964 118.700 -0.418 0.000 2.407 52 N HA 0.235 4.975 4.740 -0.000 0.000 0.277 52 N C -1.170 174.239 175.510 -0.169 0.000 0.995 52 N CA -0.477 52.358 53.050 -0.358 0.000 0.903 52 N CB 1.551 39.618 38.487 -0.700 0.000 1.218 52 N HN 0.467 nan 8.380 nan 0.000 0.487 53 D N 0.930 121.294 120.400 -0.059 0.000 2.368 53 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 53 D C 0.486 176.830 176.300 0.074 0.000 1.169 53 D CA -0.053 53.951 54.000 0.007 0.000 0.906 53 D CB 0.783 41.590 40.800 0.012 0.000 1.187 53 D HN 0.505 nan 8.370 nan 0.000 0.435 54 A N 1.781 124.656 122.820 0.092 0.000 2.540 54 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 54 A C 1.090 178.741 177.584 0.113 0.000 1.061 54 A CA 0.043 52.153 52.037 0.121 0.000 0.758 54 A CB -0.087 18.959 19.000 0.077 0.000 0.991 54 A HN 0.684 nan 8.150 nan 0.000 0.502 55 N N -0.894 117.902 118.700 0.160 0.000 2.936 55 N HA -0.162 4.578 4.740 -0.000 0.000 0.236 55 N C 0.067 175.669 175.510 0.154 0.000 0.930 55 N CA 1.722 54.871 53.050 0.166 0.000 0.966 55 N CB -0.811 37.742 38.487 0.109 0.000 1.090 55 N HN 1.009 nan 8.380 nan 0.000 0.592 56 E N 1.113 121.402 120.200 0.148 0.000 2.175 56 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 56 E C -0.318 176.380 176.600 0.164 0.000 0.969 56 E CA -0.330 56.137 56.400 0.111 0.000 0.796 56 E CB 0.411 30.143 29.700 0.053 0.000 1.104 56 E HN 0.144 nan 8.360 nan 0.000 0.395 57 N N 3.978 122.762 118.700 0.140 0.000 2.727 57 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 57 N C -0.206 175.456 175.510 0.254 0.000 1.040 57 N CA 0.531 53.688 53.050 0.179 0.000 0.712 57 N CB -1.263 37.336 38.487 0.188 0.000 0.912 57 N HN 0.636 nan 8.380 nan 0.000 0.545 58 N N 0.016 118.832 118.700 0.194 0.000 2.223 58 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 58 N C 1.947 177.453 175.510 -0.006 0.000 1.016 58 N CA 1.456 54.600 53.050 0.157 0.000 0.863 58 N CB -0.261 38.289 38.487 0.105 0.000 0.983 58 N HN 0.602 nan 8.380 nan 0.000 0.429 59 G N 0.207 109.031 108.800 0.040 0.000 2.421 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 59 G C 1.778 176.670 174.900 -0.013 0.000 1.171 59 G CA 0.969 46.089 45.100 0.032 0.000 0.775 59 G HN 0.292 nan 8.290 nan 0.000 0.543 60 S N -0.726 115.063 115.700 0.148 0.000 2.383 60 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 60 S C 1.755 176.331 174.600 -0.040 0.000 1.026 60 S CA 0.510 58.771 58.200 0.102 0.000 0.981 60 S CB -0.415 63.039 63.200 0.423 0.000 0.818 60 S HN 0.578 nan 8.310 nan 0.000 0.472 64 F N 2.235 122.190 119.950 0.009 0.000 2.134 64 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 64 F C 2.671 178.604 175.800 0.223 0.000 1.097 64 F CA 1.731 59.846 58.000 0.192 0.000 1.264 64 F CB -0.972 38.111 39.000 0.137 0.000 1.001 64 F HN 0.085 nan 8.300 nan 0.000 0.479 65 A N -0.325 122.577 122.820 0.137 0.000 1.902 65 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 65 A C 2.160 179.636 177.584 -0.180 0.000 1.181 65 A CA 1.506 53.387 52.037 -0.259 0.000 0.623 65 A CB -1.440 17.309 19.000 -0.418 0.000 0.818 65 A HN 0.373 nan 8.150 nan 0.000 0.443 66 F N 1.156 120.945 119.950 -0.269 0.000 2.134 66 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 66 F C 2.290 178.027 175.800 -0.104 0.000 1.097 66 F CA 1.512 59.328 58.000 -0.306 0.000 1.264 66 F CB -0.685 38.127 39.000 -0.312 0.000 1.001 66 F HN 0.200 nan 8.300 nan 0.000 0.479 67 G N 0.785 109.664 108.800 0.131 0.000 2.442 67 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 67 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 67 G C 1.752 176.603 174.900 -0.081 0.000 1.141 67 G CA 1.218 46.440 45.100 0.203 0.000 0.763 67 G HN 0.447 nan 8.290 nan 0.000 0.554 68 L N -0.222 120.867 121.223 -0.224 0.000 2.072 68 L HA 0.112 4.452 4.340 -0.000 0.000 0.205 68 L C 2.818 179.494 176.870 -0.323 0.000 1.079 68 L CA 0.351 54.927 54.840 -0.440 0.000 0.752 68 L CB -0.312 41.488 42.059 -0.432 0.000 0.906 68 L HN 0.158 nan 8.230 nan 0.000 0.436 69 L N -0.219 120.817 121.223 -0.312 0.000 2.201 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 69 L C 1.247 177.967 176.870 -0.250 0.000 1.105 69 L CA 0.905 55.586 54.840 -0.265 0.000 0.775 69 L CB -0.320 41.574 42.059 -0.275 0.000 0.913 69 L HN 0.408 nan 8.230 nan 0.000 0.440 70 N N -0.190 118.308 118.700 -0.336 0.000 2.234 70 N HA 0.215 4.954 4.740 -0.000 0.000 0.227 70 N C 0.691 176.102 175.510 -0.166 0.000 1.151 70 N CA 0.714 53.596 53.050 -0.280 0.000 0.865 70 N CB 1.093 39.293 38.487 -0.479 0.000 1.066 70 N HN 0.133 nan 8.380 nan 0.000 0.515 71 A N 0.659 123.382 122.820 -0.161 0.000 2.822 71 A HA -0.205 4.115 4.320 -0.000 0.000 0.287 71 A C 0.138 177.714 177.584 -0.014 0.000 1.479 71 A CA 0.560 52.532 52.037 -0.109 0.000 0.779 71 A CB -2.336 16.617 19.000 -0.078 0.000 1.022 71 A HN 0.348 nan 8.150 nan 0.000 0.532 72 L N 0.800 122.055 121.223 0.053 0.000 2.371 72 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 72 L C 0.985 178.104 176.870 0.414 0.000 1.124 72 L CA -0.362 54.606 54.840 0.214 0.000 0.816 72 L CB 0.600 42.825 42.059 0.276 0.000 1.129 72 L HN 0.666 nan 8.230 nan 0.000 0.448 76 A N 0.689 123.606 122.820 0.162 0.000 1.930 76 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 76 A C 2.112 179.822 177.584 0.211 0.000 1.175 76 A CA 2.223 54.362 52.037 0.170 0.000 0.627 76 A CB -0.887 18.218 19.000 0.174 0.000 0.815 76 A HN 0.243 nan 8.150 nan 0.000 0.443 77 T N 0.550 115.271 114.554 0.277 0.000 2.737 77 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 77 T C 1.818 176.653 174.700 0.226 0.000 1.038 77 T CA 1.443 63.710 62.100 0.279 0.000 1.144 77 T CB -0.411 68.655 68.868 0.331 0.000 0.866 77 T HN 0.355 nan 8.240 nan 0.000 0.434 78 L N 0.925 122.259 121.223 0.185 0.000 2.079 78 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 78 L C 3.004 179.890 176.870 0.027 0.000 1.081 78 L CA 1.256 56.060 54.840 -0.060 0.000 0.752 78 L CB -0.661 40.938 42.059 -0.766 0.000 0.896 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 A N -1.061 121.817 122.820 0.096 0.000 1.972 79 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 79 A C 2.344 180.057 177.584 0.215 0.000 1.169 79 A CA 1.779 53.943 52.037 0.213 0.000 0.635 79 A CB -1.143 17.953 19.000 0.159 0.000 0.810 79 A HN 0.575 nan 8.150 nan 0.000 0.446 80 C N -1.738 117.661 119.300 0.166 0.000 2.419 80 C HA -0.049 4.411 4.460 -0.000 0.000 0.283 80 C C 2.118 177.127 174.990 0.032 0.000 1.373 80 C CA 0.439 59.505 59.018 0.079 0.000 1.781 80 C CB -1.882 25.848 27.740 -0.018 0.000 1.886 80 C HN 0.635 nan 8.230 nan 0.000 0.520 81 F N 1.254 121.323 119.950 0.199 0.000 2.604 81 F HA 0.199 4.726 4.527 -0.000 0.000 0.298 81 F C 2.018 178.051 175.800 0.389 0.000 1.131 81 F CA 1.057 59.284 58.000 0.379 0.000 1.457 81 F CB -0.950 38.199 39.000 0.248 0.000 1.095 81 F HN 0.414 nan 8.300 nan 0.000 0.574 82 G N 1.521 110.561 108.800 0.400 0.000 2.611 82 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.301 82 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.301 82 G C 1.352 176.312 174.900 0.099 0.000 1.233 82 G CA 0.731 45.961 45.100 0.218 0.000 0.993 82 G HN 0.453 nan 8.290 nan 0.000 0.553 83 R N -0.234 120.178 120.500 -0.147 0.000 2.159 83 R HA 0.030 4.370 4.340 -0.000 0.000 0.237 83 R C 2.388 178.522 176.300 -0.276 0.000 1.131 83 R CA 2.463 58.401 56.100 -0.269 0.000 0.982 83 R CB -0.512 29.545 30.300 -0.406 0.000 0.868 83 R HN 0.438 nan 8.270 nan 0.000 0.453 84 F N 0.292 120.203 119.950 -0.066 0.000 2.186 84 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 84 F C 2.354 178.005 175.800 -0.247 0.000 1.090 84 F CA 0.668 58.478 58.000 -0.316 0.000 1.307 84 F CB -0.848 37.878 39.000 -0.457 0.000 1.019 84 F HN 0.000 nan 8.300 nan 0.000 0.489 85 Y N 1.069 121.382 120.300 0.022 0.000 2.153 85 Y HA -0.005 4.545 4.550 -0.000 0.000 0.289 85 Y C 2.449 178.357 175.900 0.013 0.000 1.119 85 Y CA 1.349 59.452 58.100 0.006 0.000 1.116 85 Y CB -0.583 37.942 38.460 0.109 0.000 1.004 85 Y HN -0.167 nan 8.280 nan 0.000 0.501 86 R N 0.059 120.432 120.500 -0.211 0.000 2.115 86 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 86 R C 1.860 178.027 176.300 -0.222 0.000 1.111 86 R CA 1.814 57.710 56.100 -0.341 0.000 0.976 86 R CB -0.054 30.167 30.300 -0.132 0.000 0.870 86 R HN 0.522 nan 8.270 nan 0.000 0.445 87 E N -0.359 119.769 120.200 -0.120 0.000 2.176 87 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 87 E C 1.375 178.025 176.600 0.083 0.000 0.947 87 E CA 0.111 56.490 56.400 -0.034 0.000 0.960 87 E CB 0.130 29.815 29.700 -0.025 0.000 1.002 87 E HN 0.078 nan 8.360 nan 0.000 0.479 88 D N 0.751 121.209 120.400 0.097 0.000 2.123 88 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 88 D C 1.953 178.388 176.300 0.226 0.000 0.992 88 D CA 1.057 55.178 54.000 0.203 0.000 0.833 88 D CB -0.077 40.866 40.800 0.238 0.000 0.954 88 D HN -0.004 nan 8.370 nan 0.000 0.455 89 V N 0.206 120.180 119.914 0.100 0.000 2.403 89 V HA -0.032 4.088 4.120 -0.000 0.000 0.239 89 V C 2.545 178.650 176.094 0.018 0.000 1.041 89 V CA 0.527 62.883 62.300 0.093 0.000 1.051 89 V CB -0.404 31.477 31.823 0.096 0.000 0.704 89 V HN 0.138 nan 8.190 nan 0.000 0.472 90 L N -0.155 120.994 121.223 -0.123 0.000 2.079 90 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 90 L C 2.189 178.971 176.870 -0.148 0.000 1.081 90 L CA 1.535 56.269 54.840 -0.176 0.000 0.752 90 L CB -0.362 41.488 42.059 -0.347 0.000 0.896 90 L HN 0.334 nan 8.230 nan 0.000 0.433 91 L N -1.433 119.682 121.223 -0.180 0.000 2.558 91 L HA -0.001 4.339 4.340 -0.000 0.000 0.225 91 L C 0.372 176.887 176.870 -0.592 0.000 1.128 91 L CA 0.196 54.818 54.840 -0.363 0.000 0.868 91 L CB -0.148 41.658 42.059 -0.421 0.000 1.006 91 L HN 0.325 nan 8.230 nan 0.000 0.454 92 H N 0.051 119.112 119.070 -0.015 0.000 2.439 92 H HA 0.199 4.755 4.556 -0.000 0.000 0.228 92 H C -1.739 173.595 175.328 0.009 0.000 1.423 92 H CA -1.306 54.743 56.048 0.003 0.000 1.386 92 H CB 0.808 30.581 29.762 0.017 0.000 1.641 92 H HN 0.011 nan 8.280 nan 0.000 0.508 93 P HA -0.099 nan 4.420 nan 0.000 0.225 93 P C 0.819 178.150 177.300 0.053 0.000 1.148 93 P CA 0.933 64.059 63.100 0.044 0.000 0.779 93 P CB 0.527 32.235 31.700 0.013 0.000 0.780 94 E N -0.949 119.289 120.200 0.063 0.000 2.435 94 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 94 E C 0.385 177.015 176.600 0.049 0.000 1.029 94 E CA -0.068 56.361 56.400 0.049 0.000 0.865 94 E CB -0.135 29.592 29.700 0.045 0.000 0.833 94 E HN 0.318 nan 8.360 nan 0.000 0.510 95 N N 1.699 120.442 118.700 0.070 0.000 2.445 95 N HA 0.058 4.798 4.740 -0.000 0.000 0.264 95 N C 0.142 175.673 175.510 0.036 0.000 1.227 95 N CA -0.083 52.993 53.050 0.044 0.000 0.963 95 N CB 0.624 39.135 38.487 0.041 0.000 1.188 95 N HN 0.108 nan 8.380 nan 0.000 0.491 96 N N -1.724 116.982 118.700 0.010 0.000 2.365 96 N HA 0.061 4.801 4.740 -0.000 0.000 0.257 96 N C -1.154 174.344 175.510 -0.020 0.000 1.287 96 N CA -0.580 52.473 53.050 0.005 0.000 0.882 96 N CB -0.009 38.476 38.487 -0.003 0.000 1.250 96 N HN 0.397 nan 8.380 nan 0.000 0.507 97 D N -0.851 119.527 120.400 -0.037 0.000 2.384 97 D HA 0.025 4.664 4.640 -0.000 0.000 0.244 97 D C 0.260 176.521 176.300 -0.064 0.000 1.251 97 D CA 0.009 53.925 54.000 -0.139 0.000 0.961 97 D CB -0.127 40.529 40.800 -0.240 0.000 1.116 97 D HN 0.170 nan 8.370 nan 0.000 0.484 98 H N -0.600 118.442 119.070 -0.046 0.000 2.604 98 H HA -0.140 4.416 4.556 -0.000 0.000 0.321 98 H C 0.746 176.056 175.328 -0.029 0.000 1.132 98 H CA 0.573 56.587 56.048 -0.057 0.000 1.129 98 H CB -0.928 28.800 29.762 -0.057 0.000 1.526 98 H HN 0.459 nan 8.280 nan 0.000 0.415 99 Q N 0.514 120.341 119.800 0.045 0.000 2.181 99 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 99 Q C 1.899 177.946 176.000 0.078 0.000 0.980 99 Q CA 0.865 56.694 55.803 0.045 0.000 0.862 99 Q CB 0.034 28.778 28.738 0.010 0.000 0.905 99 Q HN 0.616 nan 8.270 nan 0.000 0.429 100 N N 0.308 119.078 118.700 0.116 0.000 2.188 100 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 100 N C 1.997 177.630 175.510 0.205 0.000 1.018 100 N CA 0.800 53.989 53.050 0.230 0.000 0.858 100 N CB -0.086 38.650 38.487 0.414 0.000 0.989 100 N HN 0.293 nan 8.380 nan 0.000 0.426 101 I N 1.278 121.835 120.570 -0.021 0.000 2.179 101 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 101 I C 2.404 178.560 176.117 0.064 0.000 1.088 101 I CA 1.034 62.241 61.300 -0.155 0.000 1.357 101 I CB -0.174 37.630 38.000 -0.328 0.000 1.051 101 I HN 0.049 nan 8.210 nan 0.000 0.409 102 R N 0.614 121.161 120.500 0.078 0.000 2.081 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 102 R C 2.154 178.495 176.300 0.070 0.000 1.131 102 R CA 1.332 57.482 56.100 0.082 0.000 0.960 102 R CB -0.434 29.910 30.300 0.072 0.000 0.856 102 R HN 0.463 nan 8.270 nan 0.000 0.436 103 N N 0.165 118.913 118.700 0.079 0.000 2.142 103 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 103 N C 0.769 176.313 175.510 0.056 0.000 1.023 103 N CA 0.714 53.797 53.050 0.056 0.000 0.852 103 N CB -0.099 38.419 38.487 0.051 0.000 0.998 103 N HN -0.026 nan 8.380 nan 0.000 0.424 107 T N -1.068 113.384 114.554 -0.169 0.000 3.044 107 T HA 0.501 4.851 4.350 -0.000 0.000 0.250 107 T C 1.308 175.854 174.700 -0.257 0.000 1.081 107 T CA 1.371 63.378 62.100 -0.155 0.000 1.040 107 T CB 0.767 69.587 68.868 -0.081 0.000 0.962 107 T HN 1.582 nan 8.240 nan 0.000 0.506 108 G N 1.075 109.537 108.800 -0.562 0.000 2.574 108 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.282 108 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.282 108 G C 0.445 175.063 174.900 -0.471 0.000 1.257 108 G CA 0.238 44.735 45.100 -1.004 0.000 0.956 108 G HN 0.481 nan 8.290 nan 0.000 0.560 109 W N 0.510 121.750 121.300 -0.100 0.000 2.467 109 W HA 0.136 4.796 4.660 -0.000 0.000 0.275 109 W C 2.773 179.322 176.519 0.050 0.000 1.239 109 W CA 0.689 58.107 57.345 0.122 0.000 1.266 109 W CB 0.049 29.592 29.460 0.138 0.000 1.112 109 W HN 0.564 nan 8.180 nan 0.000 0.576 110 E N -0.408 119.909 120.200 0.195 0.000 2.204 110 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 110 E C 2.276 178.928 176.600 0.088 0.000 0.990 110 E CA 1.285 57.755 56.400 0.117 0.000 0.821 110 E CB -0.518 29.215 29.700 0.056 0.000 0.750 110 E HN 0.384 nan 8.360 nan 0.000 0.477 111 G N 0.423 109.259 108.800 0.061 0.000 2.985 111 G HA2 0.055 4.015 3.960 -0.000 0.000 0.209 111 G HA3 0.055 4.015 3.960 -0.000 0.000 0.209 111 G C 0.724 175.667 174.900 0.071 0.000 1.165 111 G CA -0.255 44.869 45.100 0.040 0.000 0.776 111 G HN 0.001 nan 8.290 nan 0.000 0.541 112 I N 0.762 121.422 120.570 0.150 0.000 2.353 112 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 112 I C -0.613 175.603 176.117 0.166 0.000 0.992 112 I CA -0.252 61.146 61.300 0.164 0.000 1.268 112 I CB 1.369 39.568 38.000 0.330 0.000 1.387 112 I HN 0.080 nan 8.210 nan 0.000 0.478 113 Q N 5.373 125.229 119.800 0.094 0.000 2.275 113 Q HA 0.425 4.765 4.340 -0.000 0.000 0.258 113 Q C -1.420 174.624 176.000 0.073 0.000 0.960 113 Q CA -0.368 55.505 55.803 0.118 0.000 0.801 113 Q CB 2.554 31.344 28.738 0.087 0.000 1.302 113 Q HN 0.362 nan 8.270 nan 0.000 0.433 114 F N 1.225 121.278 119.950 0.172 0.000 2.394 114 F HA 0.216 4.743 4.527 -0.000 0.000 0.340 114 F C 1.464 177.338 175.800 0.122 0.000 1.105 114 F CA -0.092 58.014 58.000 0.178 0.000 1.124 114 F CB 1.233 40.296 39.000 0.104 0.000 1.145 114 F HN 0.604 nan 8.300 nan 0.000 0.505 115 E N 0.341 120.714 120.200 0.289 0.000 2.158 115 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 115 E C 0.329 177.027 176.600 0.163 0.000 0.982 115 E CA 1.008 57.516 56.400 0.180 0.000 0.823 115 E CB 0.248 30.028 29.700 0.132 0.000 0.766 115 E HN 0.692 nan 8.360 nan 0.000 0.468 116 T N -2.737 111.940 114.554 0.205 0.000 2.864 116 T HA 0.329 4.679 4.350 -0.000 0.000 0.299 116 T C -0.402 174.350 174.700 0.087 0.000 1.166 116 T CA -0.937 61.233 62.100 0.116 0.000 1.007 116 T CB 1.961 70.873 68.868 0.072 0.000 1.219 116 T HN -0.158 nan 8.240 nan 0.000 0.506 117 S N -0.098 115.592 115.700 -0.016 0.000 2.474 117 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 117 S C 1.279 175.801 174.600 -0.130 0.000 1.227 117 S CA -0.157 57.968 58.200 -0.125 0.000 1.050 117 S CB 0.029 63.169 63.200 -0.102 0.000 0.939 117 S HN 0.986 nan 8.310 nan 0.000 0.490 118 A N 5.416 128.110 122.820 -0.210 0.000 2.081 118 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 118 A C 0.392 177.969 177.584 -0.013 0.000 1.158 118 A CA 0.445 52.427 52.037 -0.092 0.000 0.724 118 A CB -0.003 19.029 19.000 0.054 0.000 0.826 118 A HN 0.716 nan 8.150 nan 0.000 0.463 119 L N -0.003 121.170 121.223 -0.082 0.000 2.410 119 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 119 L C -1.083 175.800 176.870 0.023 0.000 0.983 119 L CA -0.443 54.383 54.840 -0.023 0.000 0.822 119 L CB 2.523 44.419 42.059 -0.271 0.000 1.285 119 L HN -0.093 nan 8.230 nan 0.000 0.409 120 T N 1.748 116.388 114.554 0.143 0.000 2.824 120 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 120 T C 0.297 175.146 174.700 0.249 0.000 0.993 120 T CA -0.375 61.813 62.100 0.147 0.000 0.967 120 T CB 1.948 70.853 68.868 0.062 0.000 0.960 120 T HN 0.677 nan 8.240 nan 0.000 0.441 121 A N 0.000 122.941 122.820 0.202 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 121 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486