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 3aa8_1_C DATA FIRST_RESID 8 DATA SEQUENCE NTAVVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYVVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.469 175.510 -0.068 0.000 1.280 8 N CA 0.000 52.971 53.050 -0.132 0.000 0.885 8 N CB 0.000 38.273 38.487 -0.357 0.000 1.341 9 T N -1.196 113.307 114.554 -0.085 0.000 2.885 9 T HA 0.675 5.035 4.350 0.017 0.000 0.322 9 T C -0.934 173.746 174.700 -0.034 0.000 1.387 9 T CA 0.111 62.190 62.100 -0.035 0.000 1.041 9 T CB 1.244 70.109 68.868 -0.005 0.000 1.287 9 T HN 0.221 nan 8.240 nan 0.000 0.491 10 A N 2.638 125.445 122.820 -0.020 0.000 2.308 10 A HA 0.537 4.867 4.320 0.017 0.000 0.217 10 A C 0.787 178.368 177.584 -0.006 0.000 1.216 10 A CA 0.071 52.097 52.037 -0.019 0.000 0.864 10 A CB -0.049 18.937 19.000 -0.023 0.000 0.902 10 A HN 0.673 nan 8.150 nan 0.000 0.499 11 V N 1.126 121.041 119.914 0.001 0.000 2.763 11 V HA 0.267 4.397 4.120 0.017 0.000 0.306 11 V C 0.455 176.561 176.094 0.020 0.000 1.059 11 V CA 0.742 63.049 62.300 0.012 0.000 1.138 11 V CB 1.026 32.861 31.823 0.020 0.000 0.940 11 V HN 0.567 nan 8.190 nan 0.000 0.489 12 V N 3.447 123.376 119.914 0.025 0.000 3.159 12 V HA 0.899 5.029 4.120 0.017 0.000 0.308 12 V C -0.579 175.538 176.094 0.038 0.000 1.190 12 V CA -0.781 61.536 62.300 0.029 0.000 1.037 12 V CB 2.118 33.954 31.823 0.021 0.000 1.060 12 V HN 0.900 nan 8.190 nan 0.000 0.437 13 V N 0.213 120.151 119.914 0.041 0.000 2.555 13 V HA 0.914 5.044 4.120 0.017 0.000 0.302 13 V C -0.410 175.705 176.094 0.035 0.000 1.038 13 V CA -0.586 61.741 62.300 0.045 0.000 0.887 13 V CB 1.320 33.176 31.823 0.055 0.000 0.991 13 V HN 0.913 nan 8.190 nan 0.000 0.434 14 V N 5.848 125.782 119.914 0.033 0.000 2.459 14 V HA 0.502 4.632 4.120 0.017 0.000 0.295 14 V C -0.026 176.086 176.094 0.030 0.000 1.029 14 V CA -0.530 61.787 62.300 0.028 0.000 0.874 14 V CB 1.571 33.409 31.823 0.025 0.000 0.985 14 V HN 0.835 nan 8.190 nan 0.000 0.438 15 L N 4.511 125.751 121.223 0.027 0.000 2.282 15 L HA 0.645 4.995 4.340 0.017 0.000 0.288 15 L C -0.394 176.492 176.870 0.026 0.000 1.033 15 L CA -0.170 54.687 54.840 0.029 0.000 0.807 15 L CB 1.510 43.586 42.059 0.028 0.000 1.209 15 L HN 0.711 nan 8.230 nan 0.000 0.423 16 C N 1.944 121.264 119.300 0.032 0.000 2.783 16 C HA 0.683 5.153 4.460 0.017 0.000 0.312 16 C C 0.015 175.035 174.990 0.050 0.000 1.182 16 C CA -0.128 58.913 59.018 0.039 0.000 1.432 16 C CB 2.033 29.807 27.740 0.057 0.000 1.933 16 C HN 0.851 nan 8.230 nan 0.000 0.473 17 T N 4.229 118.819 114.554 0.059 0.000 2.771 17 T HA 0.706 5.066 4.350 0.017 0.000 0.281 17 T C -0.079 174.677 174.700 0.093 0.000 0.982 17 T CA -0.114 62.029 62.100 0.071 0.000 0.978 17 T CB 1.277 70.193 68.868 0.080 0.000 0.930 17 T HN 1.052 nan 8.240 nan 0.000 0.447 18 A N 4.823 127.649 122.820 0.011 0.000 2.340 18 A HA 0.774 5.104 4.320 0.017 0.000 0.331 18 A C -1.638 175.882 177.584 -0.106 0.000 1.140 18 A CA -1.892 50.065 52.037 -0.134 0.000 0.801 18 A CB 1.118 20.026 19.000 -0.152 0.000 1.234 18 A HN 0.520 nan 8.150 nan 0.000 0.469 19 P HA -0.002 nan 4.420 nan 0.000 0.222 19 P C -0.368 176.960 177.300 0.047 0.000 1.153 19 P CA 1.436 64.550 63.100 0.024 0.000 0.798 19 P CB -0.066 31.671 31.700 0.061 0.000 0.796 20 D N -3.192 117.195 120.400 -0.022 0.000 2.671 20 D HA 0.117 4.767 4.640 0.017 0.000 0.273 20 D C 0.649 176.928 176.300 -0.035 0.000 1.264 20 D CA -0.826 53.170 54.000 -0.007 0.000 0.788 20 D CB 0.309 41.109 40.800 0.000 0.000 1.324 20 D HN -0.279 nan 8.370 nan 0.000 0.424 21 E N -0.080 120.105 120.200 -0.026 0.000 2.085 21 E HA -0.205 4.155 4.350 0.017 0.000 0.194 21 E C 1.982 178.557 176.600 -0.041 0.000 0.994 21 E CA 1.482 57.863 56.400 -0.031 0.000 0.801 21 E CB -0.226 29.459 29.700 -0.025 0.000 0.743 21 E HN 0.524 nan 8.360 nan 0.000 0.453 22 A N 1.029 123.824 122.820 -0.040 0.000 1.908 22 A HA -0.210 4.120 4.320 0.017 0.000 0.218 22 A C 2.407 179.952 177.584 -0.064 0.000 1.181 22 A CA 2.104 54.114 52.037 -0.044 0.000 0.627 22 A CB -0.927 18.052 19.000 -0.035 0.000 0.818 22 A HN 0.192 nan 8.150 nan 0.000 0.445 23 T N 0.135 114.637 114.554 -0.086 0.000 2.737 23 T HA 0.043 4.403 4.350 0.017 0.000 0.265 23 T C 2.257 176.871 174.700 -0.144 0.000 1.038 23 T CA 1.503 63.521 62.100 -0.136 0.000 1.144 23 T CB -0.484 68.261 68.868 -0.204 0.000 0.866 23 T HN 0.603 nan 8.240 nan 0.000 0.434 24 A N 1.236 123.985 122.820 -0.118 0.000 1.908 24 A HA -0.195 4.135 4.320 0.017 0.000 0.218 24 A C 2.276 179.819 177.584 -0.068 0.000 1.181 24 A CA 2.010 53.993 52.037 -0.090 0.000 0.627 24 A CB -0.771 18.196 19.000 -0.056 0.000 0.818 24 A HN 0.422 nan 8.150 nan 0.000 0.445 25 Q N 0.841 120.606 119.800 -0.059 0.000 2.002 25 Q HA -0.221 4.129 4.340 0.017 0.000 0.204 25 Q C 1.437 177.403 176.000 -0.058 0.000 0.988 25 Q CA 2.520 58.294 55.803 -0.048 0.000 0.843 25 Q CB -0.416 28.298 28.738 -0.040 0.000 0.908 25 Q HN 0.832 nan 8.270 nan 0.000 0.420 26 D N -0.903 119.454 120.400 -0.072 0.000 2.317 26 D HA -0.096 4.554 4.640 0.017 0.000 0.211 26 D C 1.682 177.916 176.300 -0.109 0.000 0.966 26 D CA 0.494 54.442 54.000 -0.085 0.000 0.876 26 D CB -0.277 40.474 40.800 -0.083 0.000 0.927 26 D HN 0.333 nan 8.370 nan 0.000 0.519 27 L N 0.247 121.409 121.223 -0.102 0.000 2.072 27 L HA -0.030 4.320 4.340 0.017 0.000 0.205 27 L C 2.608 179.432 176.870 -0.076 0.000 1.079 27 L CA 1.191 55.974 54.840 -0.095 0.000 0.752 27 L CB -0.429 41.577 42.059 -0.088 0.000 0.906 27 L HN 0.170 nan 8.230 nan 0.000 0.436 28 A N 0.006 122.790 122.820 -0.060 0.000 1.858 28 A HA -0.185 4.145 4.320 0.017 0.000 0.216 28 A C 2.516 180.068 177.584 -0.053 0.000 1.190 28 A CA 1.737 53.748 52.037 -0.043 0.000 0.617 28 A CB -0.882 18.102 19.000 -0.026 0.000 0.827 28 A HN 0.392 nan 8.150 nan 0.000 0.443 29 A N -0.100 122.684 122.820 -0.059 0.000 1.917 29 A HA -0.234 4.096 4.320 0.017 0.000 0.219 29 A C 2.081 179.614 177.584 -0.085 0.000 1.182 29 A CA 2.657 54.658 52.037 -0.061 0.000 0.633 29 A CB -0.471 18.494 19.000 -0.059 0.000 0.819 29 A HN 0.499 nan 8.150 nan 0.000 0.448 30 K N 0.245 120.572 120.400 -0.122 0.000 2.002 30 K HA -0.125 4.205 4.320 0.017 0.000 0.209 30 K C 1.843 178.366 176.600 -0.127 0.000 1.048 30 K CA 2.265 58.447 56.287 -0.174 0.000 0.930 30 K CB -0.916 31.389 32.500 -0.324 0.000 0.714 30 K HN 0.516 nan 8.250 nan 0.000 0.438 31 V N -0.762 119.094 119.914 -0.096 0.000 2.626 31 V HA -0.108 4.022 4.120 0.017 0.000 0.252 31 V C 2.184 178.234 176.094 -0.074 0.000 1.067 31 V CA 1.570 63.831 62.300 -0.065 0.000 1.081 31 V CB -0.669 31.130 31.823 -0.040 0.000 0.686 31 V HN 0.223 nan 8.190 nan 0.000 0.468 32 L N 0.568 121.747 121.223 -0.072 0.000 2.072 32 L HA 0.033 4.383 4.340 0.017 0.000 0.205 32 L C 3.042 179.866 176.870 -0.077 0.000 1.079 32 L CA 1.480 56.275 54.840 -0.075 0.000 0.752 32 L CB -0.845 41.182 42.059 -0.053 0.000 0.906 32 L HN 0.399 nan 8.230 nan 0.000 0.436 33 A N -0.310 122.468 122.820 -0.069 0.000 1.883 33 A HA -0.196 4.134 4.320 0.017 0.000 0.217 33 A C 2.112 179.657 177.584 -0.064 0.000 1.186 33 A CA 1.471 53.470 52.037 -0.062 0.000 0.624 33 A CB -0.372 18.591 19.000 -0.062 0.000 0.822 33 A HN 0.324 nan 8.150 nan 0.000 0.444 34 E N -0.266 119.894 120.200 -0.067 0.000 2.409 34 E HA -0.070 4.290 4.350 0.017 0.000 0.198 34 E C -0.181 176.369 176.600 -0.083 0.000 1.024 34 E CA 0.585 56.950 56.400 -0.058 0.000 0.861 34 E CB -0.219 29.456 29.700 -0.041 0.000 0.788 34 E HN 0.637 nan 8.360 nan 0.000 0.521 35 K N -0.228 120.108 120.400 -0.107 0.000 3.125 35 K HA -0.189 4.141 4.320 0.017 0.000 0.268 35 K C 0.691 177.160 176.600 -0.218 0.000 1.078 35 K CA 0.237 56.429 56.287 -0.158 0.000 0.775 35 K CB -1.841 30.568 32.500 -0.153 0.000 1.253 35 K HN 0.170 nan 8.250 nan 0.000 0.486 36 L N -0.755 120.368 121.223 -0.167 0.000 2.554 36 L HA 0.225 4.575 4.340 0.017 0.000 0.225 36 L C 0.791 177.564 176.870 -0.160 0.000 1.104 36 L CA 0.243 54.981 54.840 -0.170 0.000 0.866 36 L CB 0.509 42.529 42.059 -0.065 0.000 1.047 36 L HN 0.358 nan 8.230 nan 0.000 0.468 37 A N -0.967 121.762 122.820 -0.152 0.000 2.475 37 A HA 0.736 5.066 4.320 0.017 0.000 0.301 37 A C 0.350 177.829 177.584 -0.175 0.000 1.059 37 A CA 0.061 52.022 52.037 -0.128 0.000 0.710 37 A CB 1.487 20.444 19.000 -0.071 0.000 1.288 37 A HN 0.025 nan 8.150 nan 0.000 0.408 38 A N 0.142 122.838 122.820 -0.207 0.000 2.030 38 A HA 0.439 4.768 4.320 0.017 0.000 0.215 38 A C 0.983 178.419 177.584 -0.246 0.000 1.164 38 A CA 1.428 53.265 52.037 -0.333 0.000 0.697 38 A CB -0.858 17.854 19.000 -0.479 0.000 0.827 38 A HN 2.304 nan 8.150 nan 0.000 0.457 39 C N -4.721 114.529 119.300 -0.084 0.000 3.292 39 C HA 0.800 5.270 4.460 0.017 0.000 0.338 39 C C -0.602 174.424 174.990 0.060 0.000 1.323 39 C CA -0.614 58.435 59.018 0.052 0.000 1.232 39 C CB 0.979 28.857 27.740 0.229 0.000 1.517 39 C HN 1.283 nan 8.230 nan 0.000 0.470 40 A N 0.784 123.650 122.820 0.076 0.000 2.455 40 A HA 0.899 5.229 4.320 0.017 0.000 0.300 40 A C -0.554 177.068 177.584 0.063 0.000 1.040 40 A CA -0.183 51.888 52.037 0.056 0.000 0.697 40 A CB 1.511 20.526 19.000 0.026 0.000 1.265 40 A HN 1.178 nan 8.150 nan 0.000 0.407 41 T N 2.757 117.345 114.554 0.057 0.000 2.797 41 T HA 0.605 4.965 4.350 0.017 0.000 0.279 41 T C -0.516 174.204 174.700 0.032 0.000 0.991 41 T CA -0.200 61.929 62.100 0.048 0.000 0.979 41 T CB 0.597 69.497 68.868 0.052 0.000 0.943 41 T HN 0.458 nan 8.240 nan 0.000 0.444 42 L N 4.147 125.384 121.223 0.024 0.000 2.333 42 L HA 0.608 4.958 4.340 0.017 0.000 0.280 42 L C -0.544 176.336 176.870 0.016 0.000 1.004 42 L CA -0.836 54.013 54.840 0.016 0.000 0.820 42 L CB 1.447 43.510 42.059 0.006 0.000 1.247 42 L HN 0.550 nan 8.230 nan 0.000 0.416 43 I N 5.362 125.944 120.570 0.020 0.000 2.428 43 I HA 0.324 4.504 4.170 0.017 0.000 0.279 43 I C -2.086 174.045 176.117 0.023 0.000 1.040 43 I CA -1.591 59.722 61.300 0.021 0.000 1.171 43 I CB 1.557 39.572 38.000 0.025 0.000 1.312 43 I HN 0.376 nan 8.210 nan 0.000 0.470 44 P HA 0.280 nan 4.420 nan 0.000 0.293 44 P C 0.664 177.978 177.300 0.024 0.000 1.304 44 P CA -0.011 63.100 63.100 0.018 0.000 0.767 44 P CB 1.161 32.862 31.700 0.003 0.000 1.247 45 G N -1.874 106.941 108.800 0.025 0.000 2.148 45 G HA2 -0.077 3.893 3.960 0.017 0.000 0.254 45 G HA3 -0.077 3.893 3.960 0.017 0.000 0.254 45 G C 0.325 175.271 174.900 0.076 0.000 0.981 45 G CA 0.228 45.346 45.100 0.030 0.000 0.670 45 G HN 0.855 nan 8.290 nan 0.000 0.528 46 A N -0.629 122.250 122.820 0.097 0.000 2.269 46 A HA 1.003 5.333 4.320 0.017 0.000 0.327 46 A C 0.535 178.218 177.584 0.165 0.000 1.112 46 A CA 0.661 52.765 52.037 0.112 0.000 0.865 46 A CB 1.135 20.185 19.000 0.084 0.000 1.227 46 A HN 1.713 nan 8.150 nan 0.000 0.498 47 T N -1.870 112.757 114.554 0.121 0.000 2.906 47 T HA 0.674 5.034 4.350 0.017 0.000 0.295 47 T C -0.451 174.289 174.700 0.067 0.000 1.061 47 T CA -0.430 61.719 62.100 0.082 0.000 1.000 47 T CB 1.520 70.396 68.868 0.014 0.000 1.103 47 T HN 1.045 nan 8.240 nan 0.000 0.486 48 S N 1.175 116.915 115.700 0.067 0.000 2.519 48 S HA 0.695 5.175 4.470 0.017 0.000 0.309 48 S C -1.277 173.379 174.600 0.093 0.000 1.100 48 S CA -0.758 57.514 58.200 0.119 0.000 1.059 48 S CB 0.139 63.455 63.200 0.193 0.000 1.008 48 S HN 0.596 nan 8.310 nan 0.000 0.478 49 L N 5.611 126.884 121.223 0.083 0.000 2.334 49 L HA 0.769 5.119 4.340 0.017 0.000 0.276 49 L C -0.770 176.169 176.870 0.115 0.000 1.014 49 L CA -0.458 54.368 54.840 -0.024 0.000 0.815 49 L CB 1.419 43.453 42.059 -0.043 0.000 1.268 49 L HN 0.793 nan 8.230 nan 0.000 0.428 50 Y N 0.314 120.605 120.300 -0.016 0.000 2.638 50 Y HA 0.509 5.089 4.550 0.050 0.000 0.334 50 Y C -1.771 174.155 175.900 0.042 0.000 1.182 50 Y CA -1.615 56.520 58.100 0.058 0.000 1.102 50 Y CB 0.362 38.857 38.460 0.059 0.000 1.343 50 Y HN 0.378 nan 8.280 nan 0.000 0.463 51 Y N 2.518 122.958 120.300 0.233 0.000 2.304 51 Y HA 0.294 4.839 4.550 -0.007 0.000 0.328 51 Y C -0.425 175.725 175.900 0.418 0.000 1.123 51 Y CA -0.115 58.096 58.100 0.187 0.000 1.218 51 Y CB 1.177 39.710 38.460 0.122 0.000 1.207 51 Y HN 0.772 nan 8.280 nan 0.000 0.495 52 W N 6.275 127.665 121.300 0.149 0.000 2.728 52 W HA 0.277 4.932 4.660 -0.008 0.000 0.324 52 W C -0.995 175.585 176.519 0.100 0.000 1.012 52 W CA -0.842 56.596 57.345 0.154 0.000 1.279 52 W CB 1.042 30.592 29.460 0.150 0.000 1.289 52 W HN 0.761 nan 8.180 nan 0.000 0.418 53 E N 3.308 123.240 120.200 -0.446 0.000 2.271 53 E HA -0.211 4.149 4.350 0.017 0.000 0.223 53 E C 0.979 177.518 176.600 -0.101 0.000 1.223 53 E CA 1.021 57.188 56.400 -0.389 0.000 0.704 53 E CB -1.307 28.070 29.700 -0.538 0.000 1.194 53 E HN 1.005 nan 8.360 nan 0.000 0.375 54 G N 0.265 109.091 108.800 0.045 0.000 2.175 54 G HA2 -0.398 3.572 3.960 0.017 0.000 0.265 54 G HA3 -0.398 3.572 3.960 0.017 0.000 0.265 54 G C 0.195 175.243 174.900 0.246 0.000 0.979 54 G CA 1.142 46.329 45.100 0.146 0.000 0.663 54 G HN 0.363 nan 8.290 nan 0.000 0.533 55 K N -0.134 120.359 120.400 0.154 0.000 2.270 55 K HA 0.714 5.044 4.320 0.017 0.000 0.255 55 K C -0.300 176.073 176.600 -0.378 0.000 0.936 55 K CA -1.384 54.879 56.287 -0.042 0.000 0.809 55 K CB 1.262 33.747 32.500 -0.025 0.000 1.131 55 K HN 0.420 nan 8.250 nan 0.000 0.427 56 L N 4.088 124.928 121.223 -0.637 0.000 2.342 56 L HA 0.351 4.701 4.340 0.017 0.000 0.285 56 L C -0.669 175.901 176.870 -0.499 0.000 1.095 56 L CA 0.529 54.859 54.840 -0.850 0.000 0.843 56 L CB 0.120 41.753 42.059 -0.710 0.000 1.201 56 L HN 0.602 nan 8.230 nan 0.000 0.445 57 E N 4.608 124.460 120.200 -0.578 0.000 2.266 57 E HA 0.389 4.748 4.350 0.017 0.000 0.277 57 E C -0.923 175.319 176.600 -0.597 0.000 1.018 57 E CA -0.283 55.764 56.400 -0.588 0.000 0.840 57 E CB 1.377 30.604 29.700 -0.788 0.000 1.082 57 E HN 0.612 nan 8.360 nan 0.000 0.395 58 Q N 1.526 121.091 119.800 -0.392 0.000 2.323 58 Q HA 0.395 4.745 4.340 0.017 0.000 0.271 58 Q C -0.686 175.151 176.000 -0.273 0.000 1.048 58 Q CA -0.659 54.968 55.803 -0.293 0.000 0.792 58 Q CB 2.522 31.117 28.738 -0.239 0.000 1.280 58 Q HN 0.477 nan 8.270 nan 0.000 0.441 59 E N 0.883 120.962 120.200 -0.202 0.000 2.408 59 E HA 0.439 4.799 4.350 0.017 0.000 0.275 59 E C -1.331 175.168 176.600 -0.170 0.000 0.935 59 E CA -0.965 55.316 56.400 -0.198 0.000 0.775 59 E CB 1.161 30.862 29.700 0.001 0.000 1.277 59 E HN 0.355 nan 8.360 nan 0.000 0.455 60 Y N 0.468 120.808 120.300 0.066 0.000 2.346 60 Y HA 0.397 4.959 4.550 0.020 0.000 0.330 60 Y C 0.619 176.570 175.900 0.084 0.000 1.178 60 Y CA -0.293 57.843 58.100 0.060 0.000 1.331 60 Y CB 1.295 39.780 38.460 0.042 0.000 1.253 60 Y HN 0.502 nan 8.280 nan 0.000 0.529 61 V N -0.134 119.920 119.914 0.234 0.000 3.206 61 V HA 0.835 4.965 4.120 0.017 0.000 0.305 61 V C -1.447 174.711 176.094 0.108 0.000 1.257 61 V CA -1.149 61.245 62.300 0.157 0.000 1.057 61 V CB 1.891 33.803 31.823 0.149 0.000 1.075 61 V HN 0.332 nan 8.190 nan 0.000 0.443 62 V N 1.599 121.552 119.914 0.066 0.000 2.444 62 V HA 0.541 4.671 4.120 0.017 0.000 0.294 62 V C -0.416 175.701 176.094 0.038 0.000 1.022 62 V CA -0.311 62.014 62.300 0.040 0.000 0.850 62 V CB 1.427 33.257 31.823 0.012 0.000 0.992 62 V HN 1.078 nan 8.190 nan 0.000 0.426 63 Q N 4.847 124.671 119.800 0.040 0.000 2.295 63 Q HA 0.525 4.875 4.340 0.017 0.000 0.259 63 Q C -0.694 175.324 176.000 0.031 0.000 0.976 63 Q CA 0.398 56.224 55.803 0.040 0.000 0.923 63 Q CB 1.055 29.818 28.738 0.042 0.000 1.185 63 Q HN 0.703 nan 8.270 nan 0.000 0.410 64 M N 4.441 124.059 119.600 0.030 0.000 2.423 64 M HA 0.500 4.990 4.480 0.017 0.000 0.335 64 M C -0.645 175.675 176.300 0.033 0.000 1.177 64 M CA -0.540 54.776 55.300 0.027 0.000 1.038 64 M CB 1.436 34.049 32.600 0.022 0.000 1.641 64 M HN 0.538 nan 8.290 nan 0.000 0.455 65 I N 4.163 124.754 120.570 0.036 0.000 2.517 65 I HA 0.328 4.508 4.170 0.017 0.000 0.280 65 I C -1.362 174.784 176.117 0.047 0.000 1.061 65 I CA -0.520 60.806 61.300 0.043 0.000 1.091 65 I CB 1.186 39.215 38.000 0.048 0.000 1.205 65 I HN 0.487 nan 8.210 nan 0.000 0.459 66 L N 6.315 127.562 121.223 0.040 0.000 2.344 66 L HA 0.547 4.897 4.340 0.017 0.000 0.272 66 L C -0.142 176.750 176.870 0.038 0.000 1.035 66 L CA -0.441 54.419 54.840 0.034 0.000 0.807 66 L CB 1.183 43.253 42.059 0.018 0.000 1.237 66 L HN 0.383 nan 8.230 nan 0.000 0.442 67 K N 0.767 121.185 120.400 0.030 0.000 2.292 67 K HA 0.769 5.099 4.320 0.017 0.000 0.257 67 K C -0.510 176.073 176.600 -0.029 0.000 0.940 67 K CA -0.616 55.685 56.287 0.023 0.000 0.811 67 K CB 2.278 34.815 32.500 0.061 0.000 1.120 67 K HN 0.661 nan 8.250 nan 0.000 0.428 68 T N 0.035 114.579 114.554 -0.015 0.000 2.627 68 T HA 0.400 4.760 4.350 0.017 0.000 0.294 68 T C -1.251 173.461 174.700 0.019 0.000 1.230 68 T CA -0.328 61.759 62.100 -0.022 0.000 1.084 68 T CB 1.241 70.108 68.868 -0.003 0.000 1.693 68 T HN 0.746 nan 8.240 nan 0.000 0.465 69 T N -1.340 113.261 114.554 0.079 0.000 2.888 69 T HA 0.578 4.938 4.350 0.017 0.000 0.288 69 T C 1.154 175.878 174.700 0.040 0.000 1.063 69 T CA 0.101 62.238 62.100 0.062 0.000 1.010 69 T CB 1.019 69.936 68.868 0.081 0.000 1.214 69 T HN 0.556 nan 8.240 nan 0.000 0.533 70 V N 0.909 120.822 119.914 -0.001 0.000 2.626 70 V HA -0.053 4.077 4.120 0.017 0.000 0.252 70 V C 2.201 178.262 176.094 -0.055 0.000 1.067 70 V CA 2.391 64.680 62.300 -0.019 0.000 1.081 70 V CB -1.020 30.788 31.823 -0.025 0.000 0.686 70 V HN 0.960 nan 8.190 nan 0.000 0.468 71 S N -0.787 114.842 115.700 -0.119 0.000 2.453 71 S HA -0.031 4.449 4.470 0.017 0.000 0.231 71 S C 1.537 175.936 174.600 -0.335 0.000 1.005 71 S CA 0.946 58.998 58.200 -0.247 0.000 0.949 71 S CB -0.295 62.691 63.200 -0.358 0.000 0.774 71 S HN 0.816 nan 8.310 nan 0.000 0.510 72 H N 0.902 119.957 119.070 -0.026 0.000 2.827 72 H HA 0.146 4.712 4.556 0.015 0.000 0.269 72 H C 2.131 177.448 175.328 -0.019 0.000 1.031 72 H CA 0.462 56.494 56.048 -0.026 0.000 1.202 72 H CB 0.039 29.779 29.762 -0.037 0.000 1.511 72 H HN 0.616 nan 8.280 nan 0.000 0.517 73 Q N 0.934 120.777 119.800 0.073 0.000 2.077 73 Q HA -0.271 4.079 4.340 0.017 0.000 0.206 73 Q C 2.004 178.025 176.000 0.034 0.000 0.989 73 Q CA 1.853 57.683 55.803 0.045 0.000 0.853 73 Q CB -0.108 28.643 28.738 0.022 0.000 0.907 73 Q HN 0.149 nan 8.270 nan 0.000 0.418 74 Q N 0.987 120.800 119.800 0.022 0.000 2.050 74 Q HA -0.072 4.278 4.340 0.017 0.000 0.202 74 Q C 2.157 178.174 176.000 0.027 0.000 0.980 74 Q CA 2.176 57.989 55.803 0.017 0.000 0.840 74 Q CB -0.661 28.080 28.738 0.005 0.000 0.898 74 Q HN 0.526 nan 8.270 nan 0.000 0.424 75 A N 0.141 122.986 122.820 0.041 0.000 1.908 75 A HA -0.155 4.175 4.320 0.017 0.000 0.218 75 A C 2.002 179.615 177.584 0.048 0.000 1.181 75 A CA 1.570 53.637 52.037 0.050 0.000 0.627 75 A CB -0.880 18.168 19.000 0.081 0.000 0.818 75 A HN 0.478 nan 8.150 nan 0.000 0.445 76 L N -0.866 120.388 121.223 0.051 0.000 2.027 76 L HA -0.084 4.266 4.340 0.017 0.000 0.206 76 L C 2.170 179.063 176.870 0.038 0.000 1.074 76 L CA 1.723 56.585 54.840 0.037 0.000 0.745 76 L CB -0.729 41.348 42.059 0.030 0.000 0.898 76 L HN 0.247 nan 8.230 nan 0.000 0.433 77 L N 0.072 121.314 121.223 0.032 0.000 2.013 77 L HA -0.241 4.109 4.340 0.017 0.000 0.212 77 L C 2.593 179.480 176.870 0.029 0.000 1.073 77 L CA 1.944 56.800 54.840 0.027 0.000 0.753 77 L CB -0.974 41.094 42.059 0.016 0.000 0.890 77 L HN 0.420 nan 8.230 nan 0.000 0.432 78 E N -1.906 118.310 120.200 0.026 0.000 2.077 78 E HA -0.270 4.090 4.350 0.017 0.000 0.193 78 E C 2.380 179.000 176.600 0.033 0.000 0.989 78 E CA 1.466 57.878 56.400 0.020 0.000 0.800 78 E CB -0.551 29.158 29.700 0.014 0.000 0.746 78 E HN 0.576 nan 8.360 nan 0.000 0.452 79 C N 1.014 120.350 119.300 0.060 0.000 2.436 79 C HA -0.130 4.340 4.460 0.017 0.000 0.277 79 C C 2.631 177.730 174.990 0.182 0.000 1.241 79 C CA 0.674 59.765 59.018 0.122 0.000 1.721 79 C CB -1.033 26.775 27.740 0.113 0.000 2.043 79 C HN 0.371 nan 8.230 nan 0.000 0.472 80 L N 0.778 122.076 121.223 0.124 0.000 2.012 80 L HA -0.168 4.182 4.340 0.017 0.000 0.210 80 L C 2.666 179.620 176.870 0.141 0.000 1.073 80 L CA 2.098 57.018 54.840 0.134 0.000 0.748 80 L CB -0.724 41.391 42.059 0.094 0.000 0.891 80 L HN 0.312 nan 8.230 nan 0.000 0.431 81 K N 0.555 121.002 120.400 0.077 0.000 2.032 81 K HA -0.210 4.120 4.320 0.017 0.000 0.209 81 K C 2.290 178.908 176.600 0.030 0.000 1.048 81 K CA 2.053 58.367 56.287 0.044 0.000 0.927 81 K CB -0.450 32.054 32.500 0.007 0.000 0.712 81 K HN 0.373 nan 8.250 nan 0.000 0.441 82 S N -0.957 114.724 115.700 -0.033 0.000 2.399 82 S HA -0.179 4.301 4.470 0.017 0.000 0.231 82 S C 1.594 176.044 174.600 -0.250 0.000 1.022 82 S CA 1.463 59.562 58.200 -0.168 0.000 0.983 82 S CB -0.623 62.408 63.200 -0.282 0.000 0.803 82 S HN 0.572 nan 8.310 nan 0.000 0.480 83 H N -0.716 118.374 119.070 0.035 0.000 2.575 83 H HA 0.334 4.899 4.556 0.015 0.000 0.267 83 H C 0.574 175.907 175.328 0.009 0.000 0.966 83 H CA 0.139 56.194 56.048 0.013 0.000 1.165 83 H CB 0.064 29.819 29.762 -0.011 0.000 1.433 83 H HN 0.419 nan 8.280 nan 0.000 0.544 84 H N 2.685 121.781 119.070 0.044 0.000 2.722 84 H HA 0.015 4.588 4.556 0.029 0.000 0.328 84 H C -1.378 173.950 175.328 -0.000 0.000 1.067 84 H CA -2.017 54.024 56.048 -0.013 0.000 1.447 84 H CB 1.499 31.238 29.762 -0.039 0.000 1.469 84 H HN 0.200 nan 8.280 nan 0.000 0.544 85 P HA -0.131 nan 4.420 nan 0.000 0.221 85 P C 0.151 177.673 177.300 0.370 0.000 1.150 85 P CA 0.799 64.001 63.100 0.171 0.000 0.800 85 P CB 0.253 31.994 31.700 0.068 0.000 0.787 86 Y N 0.398 120.907 120.300 0.349 0.000 2.357 86 Y HA 0.085 4.638 4.550 0.004 0.000 0.340 86 Y C 2.140 178.031 175.900 -0.015 0.000 1.260 86 Y CA -0.715 57.436 58.100 0.084 0.000 1.425 86 Y CB -0.087 38.336 38.460 -0.063 0.000 1.326 86 Y HN -0.108 nan 8.280 nan 0.000 0.580 87 Q N 0.497 120.336 119.800 0.066 0.000 2.123 87 Q HA 0.016 4.366 4.340 0.017 0.000 0.196 87 Q C -0.054 175.928 176.000 -0.030 0.000 0.958 87 Q CA 1.422 57.225 55.803 0.001 0.000 0.841 87 Q CB 0.194 28.907 28.738 -0.042 0.000 0.915 87 Q HN 0.708 nan 8.270 nan 0.000 0.455 88 T N 2.901 117.411 114.554 -0.073 0.000 3.410 88 T HA 0.340 4.700 4.350 0.017 0.000 0.328 88 T C -2.605 172.020 174.700 -0.125 0.000 1.567 88 T CA -1.136 60.909 62.100 -0.092 0.000 1.626 88 T CB 1.168 69.983 68.868 -0.088 0.000 0.939 88 T HN 0.214 nan 8.240 nan 0.000 0.656 89 P HA 0.213 nan 4.420 nan 0.000 0.272 89 P C -0.234 176.953 177.300 -0.188 0.000 1.230 89 P CA -0.400 62.506 63.100 -0.324 0.000 0.788 89 P CB 1.183 32.293 31.700 -0.983 0.000 0.949 90 E N 1.452 121.574 120.200 -0.130 0.000 2.324 90 E HA 0.266 4.626 4.350 0.017 0.000 0.271 90 E C -0.969 175.600 176.600 -0.051 0.000 1.028 90 E CA -0.260 56.101 56.400 -0.065 0.000 0.890 90 E CB -0.002 29.683 29.700 -0.025 0.000 1.004 90 E HN 0.358 nan 8.360 nan 0.000 0.431 91 L N 6.700 127.903 121.223 -0.034 0.000 2.518 91 L HA 0.381 4.730 4.340 0.017 0.000 0.262 91 L C -1.084 175.784 176.870 -0.004 0.000 0.982 91 L CA -0.372 54.459 54.840 -0.014 0.000 0.873 91 L CB 0.819 42.867 42.059 -0.018 0.000 1.198 91 L HN 0.501 nan 8.230 nan 0.000 0.427 92 L N 3.350 124.576 121.223 0.005 0.000 2.381 92 L HA 0.697 5.047 4.340 0.017 0.000 0.268 92 L C -0.607 176.272 176.870 0.014 0.000 0.997 92 L CA -1.073 53.772 54.840 0.009 0.000 0.818 92 L CB 2.795 44.862 42.059 0.012 0.000 1.310 92 L HN 0.124 nan 8.230 nan 0.000 0.416 93 V N 4.033 123.955 119.914 0.014 0.000 2.384 93 V HA 0.458 4.588 4.120 0.017 0.000 0.287 93 V C -0.067 176.037 176.094 0.017 0.000 1.020 93 V CA -0.402 61.907 62.300 0.016 0.000 0.850 93 V CB 1.744 33.575 31.823 0.013 0.000 0.987 93 V HN 0.487 nan 8.190 nan 0.000 0.436 94 L N 7.451 128.687 121.223 0.021 0.000 2.329 94 L HA 0.577 4.927 4.340 0.017 0.000 0.279 94 L C -2.300 174.583 176.870 0.022 0.000 1.014 94 L CA -1.794 53.059 54.840 0.022 0.000 0.814 94 L CB 2.614 44.690 42.059 0.027 0.000 1.257 94 L HN 0.412 nan 8.230 nan 0.000 0.424 95 P HA 0.150 nan 4.420 nan 0.000 0.279 95 P C -0.877 176.435 177.300 0.019 0.000 1.239 95 P CA -0.321 62.787 63.100 0.013 0.000 0.789 95 P CB 1.917 33.620 31.700 0.005 0.000 0.933 96 V N 3.516 123.441 119.914 0.018 0.000 2.347 96 V HA 0.124 4.254 4.120 0.017 0.000 0.280 96 V C 1.839 177.929 176.094 -0.007 0.000 1.021 96 V CA 0.041 62.358 62.300 0.029 0.000 0.847 96 V CB 0.715 32.568 31.823 0.051 0.000 0.990 96 V HN 0.726 nan 8.190 nan 0.000 0.444 97 T N 0.819 115.370 114.554 -0.006 0.000 2.978 97 T HA 0.091 4.451 4.350 0.017 0.000 0.262 97 T C 0.650 175.181 174.700 -0.281 0.000 1.063 97 T CA 0.823 62.866 62.100 -0.095 0.000 1.140 97 T CB 0.073 68.940 68.868 -0.002 0.000 0.886 97 T HN 0.627 nan 8.240 nan 0.000 0.470 98 H N -0.642 118.452 119.070 0.041 0.000 3.037 98 H HA 0.634 5.200 4.556 0.017 0.000 0.355 98 H C -0.463 174.903 175.328 0.064 0.000 1.263 98 H CA -0.460 55.616 56.048 0.046 0.000 1.129 98 H CB 1.939 31.722 29.762 0.036 0.000 1.861 98 H HN 0.466 nan 8.280 nan 0.000 0.546 99 G N 0.367 109.305 108.800 0.229 0.000 2.601 99 G HA2 0.248 4.218 3.960 0.017 0.000 0.291 99 G HA3 0.248 4.218 3.960 0.017 0.000 0.291 99 G C -1.483 173.523 174.900 0.176 0.000 1.456 99 G CA -0.848 44.366 45.100 0.190 0.000 0.804 99 G HN 0.515 nan 8.290 nan 0.000 0.499 100 D N -0.337 120.165 120.400 0.169 0.000 2.455 100 D HA 0.319 4.969 4.640 0.017 0.000 0.241 100 D C 1.712 178.115 176.300 0.172 0.000 1.138 100 D CA 0.615 54.702 54.000 0.145 0.000 0.877 100 D CB 1.002 41.877 40.800 0.125 0.000 1.187 100 D HN 0.186 nan 8.370 nan 0.000 0.451 101 T N 2.339 116.969 114.554 0.126 0.000 2.746 101 T HA -0.151 4.209 4.350 0.017 0.000 0.267 101 T C 1.053 175.828 174.700 0.124 0.000 1.039 101 T CA 1.196 63.363 62.100 0.111 0.000 1.142 101 T CB -0.164 68.752 68.868 0.081 0.000 0.866 101 T HN 0.488 nan 8.240 nan 0.000 0.444 102 D N -0.110 120.368 120.400 0.131 0.000 2.144 102 D HA -0.067 4.583 4.640 0.017 0.000 0.199 102 D C 1.730 178.162 176.300 0.220 0.000 0.984 102 D CA 0.899 54.984 54.000 0.142 0.000 0.834 102 D CB -0.271 40.593 40.800 0.107 0.000 0.955 102 D HN 0.404 nan 8.370 nan 0.000 0.465 103 Y N 1.496 121.867 120.300 0.118 0.000 2.220 103 Y HA -0.065 4.494 4.550 0.015 0.000 0.291 103 Y C 2.227 178.269 175.900 0.237 0.000 1.129 103 Y CA 0.957 59.169 58.100 0.187 0.000 1.161 103 Y CB -0.401 38.137 38.460 0.130 0.000 0.997 103 Y HN -0.124 nan 8.280 nan 0.000 0.522 104 L N -1.027 120.275 121.223 0.131 0.000 2.017 104 L HA -0.261 4.089 4.340 0.017 0.000 0.208 104 L C 2.471 179.330 176.870 -0.019 0.000 1.073 104 L CA 1.690 56.540 54.840 0.016 0.000 0.745 104 L CB -0.848 41.256 42.059 0.075 0.000 0.894 104 L HN 0.115 nan 8.230 nan 0.000 0.432 105 S N -0.972 114.756 115.700 0.046 0.000 2.383 105 S HA -0.244 4.236 4.470 0.017 0.000 0.229 105 S C 1.504 176.123 174.600 0.031 0.000 1.030 105 S CA 1.506 59.729 58.200 0.038 0.000 1.002 105 S CB -0.484 62.758 63.200 0.071 0.000 0.829 105 S HN 0.567 nan 8.310 nan 0.000 0.467 106 W N 2.400 123.636 121.300 -0.107 0.000 2.358 106 W HA -0.010 4.660 4.660 0.016 0.000 0.303 106 W C 1.604 178.016 176.519 -0.179 0.000 1.208 106 W CA 0.861 58.132 57.345 -0.125 0.000 1.274 106 W CB -0.517 28.871 29.460 -0.118 0.000 1.138 106 W HN 0.184 nan 8.180 nan 0.000 0.515 107 L N 0.705 121.658 121.223 -0.451 0.000 2.017 107 L HA -0.267 4.083 4.340 0.017 0.000 0.208 107 L C 2.456 179.068 176.870 -0.429 0.000 1.073 107 L CA 1.560 56.029 54.840 -0.618 0.000 0.745 107 L CB -1.171 40.630 42.059 -0.431 0.000 0.894 107 L HN 0.020 nan 8.230 nan 0.000 0.432 108 N N 0.349 118.899 118.700 -0.249 0.000 2.149 108 N HA -0.171 4.579 4.740 0.017 0.000 0.188 108 N C 1.843 177.247 175.510 -0.177 0.000 1.019 108 N CA 1.589 54.545 53.050 -0.157 0.000 0.857 108 N CB -0.186 38.255 38.487 -0.078 0.000 0.997 108 N HN 0.328 nan 8.380 nan 0.000 0.426 109 A N 0.539 123.236 122.820 -0.205 0.000 1.972 109 A HA -0.041 4.289 4.320 0.017 0.000 0.219 109 A C 2.374 179.810 177.584 -0.247 0.000 1.169 109 A CA 1.358 53.290 52.037 -0.176 0.000 0.635 109 A CB -0.383 18.544 19.000 -0.123 0.000 0.810 109 A HN 0.241 nan 8.150 nan 0.000 0.446 110 S N -0.591 114.857 115.700 -0.420 0.000 2.489 110 S HA 0.201 4.681 4.470 0.017 0.000 0.228 110 S C 0.777 175.186 174.600 -0.319 0.000 0.995 110 S CA 0.166 58.107 58.200 -0.433 0.000 0.934 110 S CB -0.306 62.459 63.200 -0.725 0.000 0.771 110 S HN 0.447 nan 8.310 nan 0.000 0.522 111 L N 0.000 121.046 121.223 -0.295 0.000 2.949 111 L HA 0.000 4.350 4.340 0.017 0.000 0.249 111 L CA 0.000 54.654 54.840 -0.310 0.000 0.813 111 L CB 0.000 41.852 42.059 -0.345 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502