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 1y0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMTSPVAVIA RFMPRPDARS ALRALLDAMI TPTRAEDGCR SYDLYESADG DATA SEQUENCE GELVLFERYR SRIALDEHRG SPHYLNYRAQ VGELLTRPVA VTVLAPLDEA DATA SEQUENCE S 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.060 3.960 0.167 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 M N 0.892 120.492 119.600 -0.000 0.000 2.394 2 M HA 0.101 4.681 4.480 0.167 0.000 0.264 2 M C 2.503 178.803 176.300 0.001 0.000 1.073 2 M CA 2.315 57.613 55.300 -0.003 0.000 1.111 2 M CB -0.176 32.419 32.600 -0.008 0.000 1.401 2 M HN 0.704 nan 8.290 nan 0.000 0.448 3 T N -3.405 111.152 114.554 0.005 0.000 3.081 3 T HA 0.207 4.657 4.350 0.167 0.000 0.250 3 T C 0.724 175.433 174.700 0.015 0.000 1.100 3 T CA -0.151 61.954 62.100 0.009 0.000 1.038 3 T CB -0.304 68.569 68.868 0.008 0.000 0.962 3 T HN 0.138 nan 8.240 nan 0.000 0.516 4 S N 3.654 119.363 115.700 0.015 0.000 2.565 4 S HA 0.438 5.008 4.470 0.167 0.000 0.274 4 S C -2.489 172.128 174.600 0.028 0.000 1.309 4 S CA -1.039 57.173 58.200 0.020 0.000 1.043 4 S CB 0.927 64.137 63.200 0.017 0.000 0.939 4 S HN 0.279 nan 8.310 nan 0.000 0.504 5 P HA 0.197 nan 4.420 nan 0.000 0.268 5 P C -0.669 176.659 177.300 0.047 0.000 1.208 5 P CA -0.318 62.809 63.100 0.045 0.000 0.777 5 P CB 0.367 32.090 31.700 0.038 0.000 0.875 6 V N -1.768 118.186 119.914 0.067 0.000 3.130 6 V HA 0.962 5.182 4.120 0.167 0.000 0.310 6 V C -0.962 175.163 176.094 0.052 0.000 1.158 6 V CA -1.324 61.013 62.300 0.061 0.000 1.029 6 V CB 1.719 33.579 31.823 0.061 0.000 1.057 6 V HN 0.660 nan 8.190 nan 0.000 0.436 7 A N 1.441 124.260 122.820 -0.003 0.000 2.430 7 A HA 1.009 5.430 4.320 0.167 0.000 0.300 7 A C -1.002 176.506 177.584 -0.126 0.000 1.124 7 A CA -0.807 51.139 52.037 -0.150 0.000 0.766 7 A CB 2.153 20.987 19.000 -0.276 0.000 1.328 7 A HN 1.669 nan 8.150 nan 0.000 0.424 8 V N 0.999 120.763 119.914 -0.251 0.000 2.760 8 V HA 0.436 4.656 4.120 0.167 0.000 0.309 8 V C -0.852 175.125 176.094 -0.194 0.000 1.077 8 V CA -0.159 62.077 62.300 -0.108 0.000 0.910 8 V CB 1.711 33.571 31.823 0.062 0.000 1.008 8 V HN 0.735 nan 8.190 nan 0.000 0.424 9 I N 3.431 123.979 120.570 -0.037 0.000 2.354 9 I HA 0.785 5.055 4.170 0.167 0.000 0.292 9 I C 0.205 176.342 176.117 0.032 0.000 0.989 9 I CA -0.475 60.861 61.300 0.061 0.000 1.188 9 I CB 1.845 39.931 38.000 0.145 0.000 1.342 9 I HN 0.731 nan 8.210 nan 0.000 0.457 10 A N 7.156 129.999 122.820 0.038 0.000 2.335 10 A HA 0.747 5.167 4.320 0.167 0.000 0.304 10 A C -0.589 176.888 177.584 -0.180 0.000 1.118 10 A CA -0.709 51.267 52.037 -0.101 0.000 0.757 10 A CB 0.884 19.860 19.000 -0.041 0.000 1.188 10 A HN 0.739 nan 8.150 nan 0.000 0.460 11 R N 1.440 121.747 120.500 -0.322 0.000 2.445 11 R HA 0.626 5.067 4.340 0.167 0.000 0.308 11 R C -1.744 174.327 176.300 -0.382 0.000 0.961 11 R CA -0.240 55.750 56.100 -0.183 0.000 0.862 11 R CB 1.498 31.763 30.300 -0.057 0.000 1.144 11 R HN 0.578 nan 8.270 nan 0.000 0.447 12 F N 2.342 122.337 119.950 0.074 0.000 2.507 12 F HA 0.428 5.051 4.527 0.161 0.000 0.325 12 F C -0.060 175.772 175.800 0.054 0.000 1.116 12 F CA -1.101 56.942 58.000 0.073 0.000 0.930 12 F CB 1.775 40.828 39.000 0.088 0.000 1.146 12 F HN 0.207 nan 8.300 nan 0.000 0.447 13 M N 5.795 125.512 119.600 0.195 0.000 2.158 13 M HA 0.322 4.902 4.480 0.167 0.000 0.326 13 M C -2.596 173.772 176.300 0.113 0.000 1.014 13 M CA -2.186 53.188 55.300 0.125 0.000 0.961 13 M CB 0.622 33.266 32.600 0.072 0.000 1.327 13 M HN 0.123 nan 8.290 nan 0.000 0.393 14 P HA 0.148 nan 4.420 nan 0.000 0.272 14 P C -0.504 176.830 177.300 0.056 0.000 1.223 14 P CA -0.244 62.906 63.100 0.083 0.000 0.784 14 P CB 0.702 32.444 31.700 0.068 0.000 0.923 15 R N 2.736 123.262 120.500 0.043 0.000 2.679 15 R HA 0.048 4.488 4.340 0.167 0.000 0.268 15 R C -1.407 174.910 176.300 0.028 0.000 1.044 15 R CA -1.064 55.055 56.100 0.031 0.000 1.105 15 R CB -0.666 29.648 30.300 0.024 0.000 0.989 15 R HN 0.393 nan 8.270 nan 0.000 0.447 16 P HA -0.245 nan 4.420 nan 0.000 0.216 16 P C 0.679 177.989 177.300 0.017 0.000 1.153 16 P CA 1.538 64.650 63.100 0.020 0.000 0.858 16 P CB 0.015 31.725 31.700 0.017 0.000 0.789 17 D N -0.707 119.701 120.400 0.014 0.000 2.310 17 D HA -0.075 4.665 4.640 0.167 0.000 0.212 17 D C 1.300 177.607 176.300 0.011 0.000 0.965 17 D CA 1.025 55.032 54.000 0.011 0.000 0.879 17 D CB -0.319 40.486 40.800 0.009 0.000 0.921 17 D HN 0.149 nan 8.370 nan 0.000 0.510 18 A N 0.349 123.178 122.820 0.015 0.000 2.348 18 A HA 0.129 4.549 4.320 0.167 0.000 0.224 18 A C 2.150 179.742 177.584 0.014 0.000 1.227 18 A CA -0.272 51.774 52.037 0.014 0.000 0.885 18 A CB -0.368 18.643 19.000 0.018 0.000 0.933 18 A HN 0.062 nan 8.150 nan 0.000 0.506 19 R N 0.922 121.431 120.500 0.016 0.000 2.073 19 R HA -0.159 4.281 4.340 0.167 0.000 0.234 19 R C 2.408 178.710 176.300 0.003 0.000 1.134 19 R CA 2.174 58.283 56.100 0.015 0.000 0.952 19 R CB -0.202 30.109 30.300 0.018 0.000 0.850 19 R HN 0.614 nan 8.270 nan 0.000 0.433 20 S N 0.014 115.715 115.700 0.003 0.000 2.382 20 S HA -0.093 4.477 4.470 0.167 0.000 0.228 20 S C 2.148 176.745 174.600 -0.005 0.000 1.027 20 S CA 0.980 59.179 58.200 -0.002 0.000 0.991 20 S CB -0.250 62.950 63.200 -0.000 0.000 0.823 20 S HN 0.448 nan 8.310 nan 0.000 0.469 21 A N 1.807 124.625 122.820 -0.003 0.000 1.902 21 A HA 0.103 4.523 4.320 0.167 0.000 0.217 21 A C 2.230 179.808 177.584 -0.010 0.000 1.181 21 A CA 1.512 53.547 52.037 -0.003 0.000 0.623 21 A CB -0.854 18.146 19.000 0.000 0.000 0.818 21 A HN 0.529 nan 8.150 nan 0.000 0.443 22 L N -0.254 120.961 121.223 -0.014 0.000 2.056 22 L HA -0.094 4.346 4.340 0.167 0.000 0.207 22 L C 2.392 179.219 176.870 -0.071 0.000 1.078 22 L CA 2.457 57.274 54.840 -0.040 0.000 0.749 22 L CB -0.631 41.408 42.059 -0.033 0.000 0.901 22 L HN 0.394 nan 8.230 nan 0.000 0.433 23 R N 0.346 120.815 120.500 -0.052 0.000 2.091 23 R HA -0.128 4.312 4.340 0.167 0.000 0.238 23 R C 2.132 178.407 176.300 -0.042 0.000 1.136 23 R CA 1.920 57.988 56.100 -0.055 0.000 0.959 23 R CB -1.039 29.242 30.300 -0.032 0.000 0.856 23 R HN 0.492 nan 8.270 nan 0.000 0.437 24 A N 0.342 123.148 122.820 -0.023 0.000 1.902 24 A HA -0.112 4.308 4.320 0.167 0.000 0.217 24 A C 2.127 179.711 177.584 -0.001 0.000 1.181 24 A CA 1.491 53.522 52.037 -0.010 0.000 0.623 24 A CB -0.719 18.279 19.000 -0.004 0.000 0.818 24 A HN 0.381 nan 8.150 nan 0.000 0.443 25 L N -0.229 120.994 121.223 0.000 0.000 2.017 25 L HA -0.109 4.331 4.340 0.167 0.000 0.208 25 L C 2.328 179.220 176.870 0.036 0.000 1.073 25 L CA 1.696 56.557 54.840 0.034 0.000 0.745 25 L CB -0.338 41.749 42.059 0.047 0.000 0.894 25 L HN 0.416 nan 8.230 nan 0.000 0.432 26 L N -1.117 120.082 121.223 -0.040 0.000 2.109 26 L HA -0.158 4.282 4.340 0.167 0.000 0.207 26 L C 2.198 179.068 176.870 -0.000 0.000 1.086 26 L CA 0.902 55.696 54.840 -0.077 0.000 0.760 26 L CB -0.888 41.029 42.059 -0.238 0.000 0.910 26 L HN 0.252 nan 8.230 nan 0.000 0.437 27 D N 0.791 121.185 120.400 -0.009 0.000 2.133 27 D HA -0.190 4.551 4.640 0.167 0.000 0.195 27 D C 2.184 178.500 176.300 0.028 0.000 0.997 27 D CA 1.629 55.633 54.000 0.008 0.000 0.840 27 D CB 0.017 40.813 40.800 -0.006 0.000 0.947 27 D HN 0.307 nan 8.370 nan 0.000 0.452 28 A N 0.165 123.003 122.820 0.030 0.000 2.121 28 A HA -0.091 4.329 4.320 0.167 0.000 0.218 28 A C 2.029 179.635 177.584 0.037 0.000 1.154 28 A CA 0.824 52.879 52.037 0.030 0.000 0.679 28 A CB -0.270 18.753 19.000 0.040 0.000 0.795 28 A HN 0.105 nan 8.150 nan 0.000 0.458 29 M N -0.744 118.901 119.600 0.074 0.000 2.447 29 M HA 0.118 4.698 4.480 0.167 0.000 0.264 29 M C 1.874 178.173 176.300 -0.002 0.000 1.095 29 M CA 0.777 56.132 55.300 0.091 0.000 1.125 29 M CB -0.843 31.866 32.600 0.183 0.000 1.389 29 M HN 0.435 nan 8.290 nan 0.000 0.459 30 I N -0.312 120.306 120.570 0.079 0.000 2.163 30 I HA -0.269 4.001 4.170 0.167 0.000 0.240 30 I C 2.312 178.400 176.117 -0.048 0.000 1.081 30 I CA 1.337 62.697 61.300 0.099 0.000 1.353 30 I CB -0.734 37.346 38.000 0.134 0.000 1.054 30 I HN 0.221 nan 8.210 nan 0.000 0.407 31 T N 1.718 116.236 114.554 -0.061 0.000 2.622 31 T HA -0.085 4.365 4.350 0.167 0.000 0.266 31 T C -0.445 174.156 174.700 -0.165 0.000 1.047 31 T CA 1.821 63.867 62.100 -0.089 0.000 1.159 31 T CB -1.308 67.520 68.868 -0.066 0.000 0.863 31 T HN 0.287 nan 8.240 nan 0.000 0.422 32 P HA -0.023 nan 4.420 nan 0.000 0.218 32 P C 1.386 178.423 177.300 -0.439 0.000 1.149 32 P CA 1.248 64.072 63.100 -0.461 0.000 0.817 32 P CB -0.309 30.871 31.700 -0.867 0.000 0.785 33 T N 0.095 114.424 114.554 -0.376 0.000 2.770 33 T HA -0.037 4.413 4.350 0.167 0.000 0.263 33 T C 1.963 176.525 174.700 -0.231 0.000 1.039 33 T CA 0.990 62.923 62.100 -0.278 0.000 1.142 33 T CB -0.445 67.930 68.868 -0.822 0.000 0.868 33 T HN 0.156 nan 8.240 nan 0.000 0.435 34 R N 1.077 121.452 120.500 -0.208 0.000 2.152 34 R HA 0.058 4.498 4.340 0.167 0.000 0.232 34 R C 2.577 178.835 176.300 -0.070 0.000 1.117 34 R CA 1.099 57.140 56.100 -0.100 0.000 0.981 34 R CB -0.328 29.944 30.300 -0.046 0.000 0.870 34 R HN 0.343 nan 8.270 nan 0.000 0.451 35 A N 1.160 123.932 122.820 -0.081 0.000 2.119 35 A HA -0.057 4.363 4.320 0.167 0.000 0.216 35 A C 0.336 177.908 177.584 -0.019 0.000 1.152 35 A CA 0.245 52.252 52.037 -0.051 0.000 0.708 35 A CB -0.059 18.901 19.000 -0.068 0.000 0.805 35 A HN 0.271 nan 8.150 nan 0.000 0.460 36 E N 0.384 120.585 120.200 0.001 0.000 2.465 36 E HA -0.002 4.448 4.350 0.167 0.000 0.260 36 E C 0.298 176.922 176.600 0.041 0.000 0.980 36 E CA 0.156 56.588 56.400 0.054 0.000 0.927 36 E CB 0.531 30.303 29.700 0.120 0.000 0.934 36 E HN 0.452 nan 8.360 nan 0.000 0.459 37 D N 2.886 123.310 120.400 0.041 0.000 2.172 37 D HA -0.152 4.589 4.640 0.167 0.000 0.196 37 D C 1.672 177.997 176.300 0.042 0.000 0.999 37 D CA 1.644 55.663 54.000 0.032 0.000 0.856 37 D CB 0.050 40.867 40.800 0.029 0.000 0.934 37 D HN 0.575 nan 8.370 nan 0.000 0.453 38 G N -1.088 107.755 108.800 0.071 0.000 3.042 38 G HA2 0.016 4.076 3.960 0.167 0.000 0.212 38 G HA3 0.016 4.076 3.960 0.167 0.000 0.212 38 G C 0.030 175.016 174.900 0.143 0.000 1.166 38 G CA -0.069 45.092 45.100 0.101 0.000 0.767 38 G HN 0.388 nan 8.290 nan 0.000 0.546 39 C N 1.312 120.661 119.300 0.082 0.000 2.303 39 C HA 0.530 5.090 4.460 0.167 0.000 0.341 39 C C 1.974 176.899 174.990 -0.110 0.000 1.244 39 C CA -0.878 58.099 59.018 -0.068 0.000 1.765 39 C CB 0.223 27.907 27.740 -0.094 0.000 2.379 39 C HN 0.612 nan 8.230 nan 0.000 0.530 40 R N 3.555 123.958 120.500 -0.162 0.000 2.062 40 R HA 0.067 4.507 4.340 0.167 0.000 0.226 40 R C 0.555 176.803 176.300 -0.087 0.000 1.125 40 R CA 1.561 57.604 56.100 -0.095 0.000 0.966 40 R CB 0.138 30.396 30.300 -0.070 0.000 0.861 40 R HN 0.830 nan 8.270 nan 0.000 0.433 41 S N -2.334 113.281 115.700 -0.142 0.000 2.570 41 S HA 0.377 4.947 4.470 0.167 0.000 0.270 41 S C -1.516 173.063 174.600 -0.036 0.000 1.149 41 S CA -0.885 57.285 58.200 -0.050 0.000 0.837 41 S CB 1.552 64.767 63.200 0.024 0.000 1.124 41 S HN 0.263 nan 8.310 nan 0.000 0.465 42 Y N 0.757 120.986 120.300 -0.118 0.000 2.278 42 Y HA 0.430 5.067 4.550 0.145 0.000 0.328 42 Y C -2.080 173.797 175.900 -0.038 0.000 1.166 42 Y CA -0.342 57.697 58.100 -0.101 0.000 1.211 42 Y CB 1.030 39.415 38.460 -0.124 0.000 1.167 42 Y HN 0.848 nan 8.280 nan 0.000 0.434 43 D N 5.297 125.624 120.400 -0.122 0.000 2.646 43 D HA 0.358 5.098 4.640 0.167 0.000 0.245 43 D C -1.517 174.610 176.300 -0.289 0.000 1.099 43 D CA -0.495 53.403 54.000 -0.169 0.000 0.849 43 D CB 3.089 43.837 40.800 -0.087 0.000 1.448 43 D HN 0.462 nan 8.370 nan 0.000 0.489 44 L N 2.591 123.571 121.223 -0.406 0.000 2.307 44 L HA 0.479 4.919 4.340 0.167 0.000 0.284 44 L C -1.664 174.917 176.870 -0.482 0.000 1.023 44 L CA -0.284 54.377 54.840 -0.298 0.000 0.810 44 L CB 0.752 42.702 42.059 -0.182 0.000 1.231 44 L HN 0.273 nan 8.230 nan 0.000 0.423 45 Y N 1.597 121.901 120.300 0.007 0.000 2.605 45 Y HA 0.599 5.249 4.550 0.167 0.000 0.343 45 Y C -0.409 175.506 175.900 0.025 0.000 1.036 45 Y CA -0.922 57.186 58.100 0.013 0.000 1.065 45 Y CB 1.585 40.054 38.460 0.015 0.000 1.288 45 Y HN 0.630 nan 8.280 nan 0.000 0.481 46 E N -0.161 120.155 120.200 0.193 0.000 2.207 46 E HA 0.604 5.054 4.350 0.167 0.000 0.270 46 E C -0.984 175.684 176.600 0.113 0.000 0.927 46 E CA -1.132 55.346 56.400 0.130 0.000 0.799 46 E CB 1.798 31.545 29.700 0.079 0.000 1.172 46 E HN 0.525 nan 8.360 nan 0.000 0.404 47 S N 1.397 117.149 115.700 0.086 0.000 2.579 47 S HA 0.251 4.821 4.470 0.167 0.000 0.275 47 S C 1.187 175.811 174.600 0.040 0.000 1.345 47 S CA -0.204 58.027 58.200 0.052 0.000 1.031 47 S CB 1.380 64.607 63.200 0.045 0.000 0.892 47 S HN 0.772 nan 8.310 nan 0.000 0.529 48 A N 1.585 124.419 122.820 0.023 0.000 1.978 48 A HA -0.129 4.291 4.320 0.167 0.000 0.220 48 A C 1.753 179.349 177.584 0.019 0.000 1.170 48 A CA 1.663 53.711 52.037 0.018 0.000 0.636 48 A CB -0.897 18.107 19.000 0.006 0.000 0.810 48 A HN 0.991 nan 8.150 nan 0.000 0.448 49 D N -2.218 118.193 120.400 0.019 0.000 2.340 49 D HA 0.239 4.980 4.640 0.167 0.000 0.220 49 D C 1.213 177.528 176.300 0.024 0.000 1.039 49 D CA 0.992 55.003 54.000 0.019 0.000 0.866 49 D CB -0.561 40.249 40.800 0.015 0.000 0.913 49 D HN 0.758 nan 8.370 nan 0.000 0.523 50 G N -0.240 108.579 108.800 0.031 0.000 2.184 50 G HA2 -0.293 3.767 3.960 0.167 0.000 0.264 50 G HA3 -0.293 3.767 3.960 0.167 0.000 0.264 50 G C 1.204 176.129 174.900 0.041 0.000 0.975 50 G CA 0.464 45.586 45.100 0.036 0.000 0.642 50 G HN 0.683 nan 8.290 nan 0.000 0.536 51 G N -0.415 108.410 108.800 0.042 0.000 2.511 51 G HA2 0.397 4.457 3.960 0.167 0.000 0.217 51 G HA3 0.397 4.457 3.960 0.167 0.000 0.217 51 G C 0.498 175.436 174.900 0.064 0.000 1.133 51 G CA 1.040 46.167 45.100 0.046 0.000 0.792 51 G HN 0.580 nan 8.290 nan 0.000 0.539 52 E N -0.646 119.600 120.200 0.076 0.000 2.288 52 E HA 0.571 5.021 4.350 0.167 0.000 0.268 52 E C -1.026 175.655 176.600 0.136 0.000 0.885 52 E CA -0.665 55.802 56.400 0.112 0.000 0.767 52 E CB 2.491 32.252 29.700 0.101 0.000 1.220 52 E HN -0.037 nan 8.360 nan 0.000 0.427 53 L N 1.786 123.127 121.223 0.198 0.000 2.322 53 L HA 0.618 5.058 4.340 0.167 0.000 0.279 53 L C -0.729 176.351 176.870 0.349 0.000 1.036 53 L CA -1.084 53.882 54.840 0.210 0.000 0.807 53 L CB 1.464 43.593 42.059 0.116 0.000 1.226 53 L HN 0.250 nan 8.230 nan 0.000 0.433 54 V N 4.043 124.138 119.914 0.302 0.000 2.577 54 V HA 0.421 4.642 4.120 0.167 0.000 0.303 54 V C -0.232 176.065 176.094 0.337 0.000 1.042 54 V CA -0.454 62.038 62.300 0.320 0.000 0.872 54 V CB 2.301 34.254 31.823 0.215 0.000 0.998 54 V HN 0.523 nan 8.190 nan 0.000 0.423 55 L N 4.521 125.934 121.223 0.317 0.000 2.295 55 L HA 0.567 5.007 4.340 0.167 0.000 0.285 55 L C -0.903 176.086 176.870 0.197 0.000 1.035 55 L CA -0.303 54.625 54.840 0.148 0.000 0.806 55 L CB 1.558 43.611 42.059 -0.009 0.000 1.214 55 L HN 0.597 nan 8.230 nan 0.000 0.426 56 F N 2.950 122.940 119.950 0.068 0.000 2.426 56 F HA 0.407 5.037 4.527 0.171 0.000 0.348 56 F C -0.190 175.584 175.800 -0.043 0.000 1.124 56 F CA -0.318 57.710 58.000 0.047 0.000 1.008 56 F CB 1.101 40.166 39.000 0.108 0.000 1.139 56 F HN 0.433 nan 8.300 nan 0.000 0.452 57 E N 5.658 125.523 120.200 -0.558 0.000 2.248 57 E HA 0.529 4.979 4.350 0.167 0.000 0.267 57 E C -1.133 175.112 176.600 -0.592 0.000 0.877 57 E CA -1.137 55.019 56.400 -0.407 0.000 0.759 57 E CB 2.406 32.053 29.700 -0.089 0.000 1.182 57 E HN 0.540 nan 8.360 nan 0.000 0.418 58 R N 2.075 122.224 120.500 -0.585 0.000 2.561 58 R HA 0.451 4.891 4.340 0.167 0.000 0.297 58 R C -1.378 174.529 176.300 -0.655 0.000 0.969 58 R CA -0.745 55.091 56.100 -0.440 0.000 0.879 58 R CB 1.365 31.556 30.300 -0.183 0.000 1.178 58 R HN 0.490 nan 8.270 nan 0.000 0.445 59 Y N 0.593 120.856 120.300 -0.061 0.000 2.485 59 Y HA 0.355 4.990 4.550 0.143 0.000 0.345 59 Y C 1.327 177.212 175.900 -0.026 0.000 0.998 59 Y CA -1.042 57.030 58.100 -0.046 0.000 1.059 59 Y CB 1.789 40.215 38.460 -0.057 0.000 1.234 59 Y HN 0.351 nan 8.280 nan 0.000 0.461 60 R N 0.701 121.278 120.500 0.128 0.000 2.237 60 R HA 0.024 4.464 4.340 0.167 0.000 0.219 60 R C -0.136 176.205 176.300 0.068 0.000 1.080 60 R CA 1.055 57.197 56.100 0.070 0.000 0.995 60 R CB -0.016 30.315 30.300 0.052 0.000 0.875 60 R HN 0.663 nan 8.270 nan 0.000 0.462 61 S N -1.523 114.230 115.700 0.087 0.000 2.587 61 S HA 0.294 4.864 4.470 0.167 0.000 0.269 61 S C 0.026 174.647 174.600 0.036 0.000 1.154 61 S CA -1.088 57.142 58.200 0.049 0.000 0.824 61 S CB 2.188 65.405 63.200 0.029 0.000 1.118 61 S HN -0.027 nan 8.310 nan 0.000 0.462 62 R N 0.795 121.300 120.500 0.008 0.000 2.096 62 R HA 0.157 4.597 4.340 0.167 0.000 0.235 62 R C 1.685 177.951 176.300 -0.055 0.000 1.127 62 R CA 1.966 58.050 56.100 -0.025 0.000 0.968 62 R CB -1.302 28.986 30.300 -0.021 0.000 0.861 62 R HN 0.802 nan 8.270 nan 0.000 0.440 63 I N 0.437 120.987 120.570 -0.034 0.000 2.208 63 I HA -0.290 3.980 4.170 0.167 0.000 0.245 63 I C 2.304 178.386 176.117 -0.058 0.000 1.097 63 I CA 1.592 62.868 61.300 -0.041 0.000 1.363 63 I CB -0.429 37.559 38.000 -0.020 0.000 1.051 63 I HN 0.311 nan 8.210 nan 0.000 0.413 64 A N 0.389 123.187 122.820 -0.038 0.000 1.933 64 A HA -0.200 4.220 4.320 0.167 0.000 0.218 64 A C 2.240 179.704 177.584 -0.200 0.000 1.175 64 A CA 1.506 53.523 52.037 -0.033 0.000 0.628 64 A CB -0.740 18.311 19.000 0.085 0.000 0.814 64 A HN 0.399 nan 8.150 nan 0.000 0.444 65 L N 0.085 121.104 121.223 -0.340 0.000 2.056 65 L HA -0.140 4.300 4.340 0.167 0.000 0.207 65 L C 1.529 178.186 176.870 -0.354 0.000 1.078 65 L CA 2.448 56.918 54.840 -0.617 0.000 0.749 65 L CB -0.652 41.130 42.059 -0.463 0.000 0.901 65 L HN 0.317 nan 8.230 nan 0.000 0.433 66 D N -0.205 120.062 120.400 -0.222 0.000 2.117 66 D HA -0.190 4.550 4.640 0.167 0.000 0.197 66 D C 2.063 178.256 176.300 -0.179 0.000 0.987 66 D CA 1.455 55.346 54.000 -0.182 0.000 0.829 66 D CB -0.045 40.685 40.800 -0.117 0.000 0.961 66 D HN 0.532 nan 8.370 nan 0.000 0.460 67 E N -0.375 119.743 120.200 -0.136 0.000 2.077 67 E HA -0.222 4.228 4.350 0.167 0.000 0.193 67 E C 1.974 178.499 176.600 -0.125 0.000 0.989 67 E CA 0.969 57.310 56.400 -0.098 0.000 0.800 67 E CB -0.123 29.552 29.700 -0.042 0.000 0.746 67 E HN 0.392 nan 8.360 nan 0.000 0.452 68 H N 1.105 120.011 119.070 -0.274 0.000 2.321 68 H HA -0.009 4.621 4.556 0.124 0.000 0.300 68 H C 1.758 176.812 175.328 -0.456 0.000 1.087 68 H CA 1.669 57.534 56.048 -0.305 0.000 1.319 68 H CB 0.131 29.653 29.762 -0.401 0.000 1.379 68 H HN -0.080 nan 8.280 nan 0.000 0.501 69 R N -0.733 119.342 120.500 -0.707 0.000 2.285 69 R HA 0.029 4.469 4.340 0.167 0.000 0.213 69 R C 1.878 177.865 176.300 -0.521 0.000 1.068 69 R CA 0.777 56.236 56.100 -1.068 0.000 1.004 69 R CB 0.129 29.991 30.300 -0.731 0.000 0.873 69 R HN 0.446 nan 8.270 nan 0.000 0.467 70 G N 0.140 108.753 108.800 -0.311 0.000 3.126 70 G HA2 -0.050 4.010 3.960 0.167 0.000 0.224 70 G HA3 -0.050 4.010 3.960 0.167 0.000 0.224 70 G C 0.230 175.054 174.900 -0.126 0.000 1.142 70 G CA -0.202 44.807 45.100 -0.151 0.000 0.759 70 G HN 0.260 nan 8.290 nan 0.000 0.550 71 S N 0.375 115.943 115.700 -0.220 0.000 2.592 71 S HA 0.349 4.920 4.470 0.167 0.000 0.271 71 S C -1.425 173.055 174.600 -0.199 0.000 1.326 71 S CA -0.941 57.107 58.200 -0.253 0.000 1.024 71 S CB 2.172 65.037 63.200 -0.559 0.000 0.921 71 S HN -0.101 nan 8.310 nan 0.000 0.527 72 P HA -0.171 nan 4.420 nan 0.000 0.216 72 P C 1.467 178.793 177.300 0.044 0.000 1.150 72 P CA 1.488 64.600 63.100 0.019 0.000 0.837 72 P CB -0.247 31.505 31.700 0.088 0.000 0.786 73 H N -2.224 116.880 119.070 0.057 0.000 2.357 73 H HA -0.137 4.423 4.556 0.008 0.000 0.301 73 H C 2.101 177.493 175.328 0.107 0.000 1.082 73 H CA 1.172 57.260 56.048 0.066 0.000 1.342 73 H CB -1.577 28.214 29.762 0.048 0.000 1.389 73 H HN 0.180 nan 8.280 nan 0.000 0.511 74 Y N 2.042 122.137 120.300 -0.341 0.000 2.181 74 Y HA -0.102 4.528 4.550 0.134 0.000 0.288 74 Y C 2.677 178.604 175.900 0.045 0.000 1.146 74 Y CA 1.236 59.236 58.100 -0.166 0.000 1.164 74 Y CB -0.369 37.805 38.460 -0.475 0.000 0.982 74 Y HN 0.037 nan 8.280 nan 0.000 0.515 75 L N 0.098 121.367 121.223 0.076 0.000 2.093 75 L HA -0.218 4.222 4.340 0.167 0.000 0.208 75 L C 2.234 179.086 176.870 -0.029 0.000 1.085 75 L CA 1.641 56.498 54.840 0.028 0.000 0.755 75 L CB -0.706 41.379 42.059 0.043 0.000 0.904 75 L HN 0.304 nan 8.230 nan 0.000 0.435 76 N N 0.105 118.812 118.700 0.012 0.000 2.084 76 N HA -0.293 4.547 4.740 0.167 0.000 0.190 76 N C 1.969 177.476 175.510 -0.005 0.000 1.030 76 N CA 1.600 54.660 53.050 0.016 0.000 0.849 76 N CB -0.308 38.214 38.487 0.058 0.000 1.012 76 N HN 0.379 nan 8.380 nan 0.000 0.423 77 Y N 0.564 120.801 120.300 -0.107 0.000 2.145 77 Y HA -0.100 4.620 4.550 0.283 0.000 0.286 77 Y C 2.461 178.257 175.900 -0.174 0.000 1.145 77 Y CA 1.748 59.773 58.100 -0.126 0.000 1.148 77 Y CB -0.530 37.852 38.460 -0.129 0.000 0.981 77 Y HN -0.033 nan 8.280 nan 0.000 0.507 78 R N 1.061 121.163 120.500 -0.663 0.000 2.120 78 R HA -0.066 4.374 4.340 0.167 0.000 0.234 78 R C 2.267 178.330 176.300 -0.394 0.000 1.123 78 R CA 1.359 57.035 56.100 -0.705 0.000 0.975 78 R CB -0.930 29.102 30.300 -0.446 0.000 0.866 78 R HN 0.513 nan 8.270 nan 0.000 0.446 79 A N -0.467 122.204 122.820 -0.249 0.000 2.121 79 A HA -0.113 4.307 4.320 0.167 0.000 0.218 79 A C 1.575 179.074 177.584 -0.142 0.000 1.154 79 A CA 1.296 53.244 52.037 -0.149 0.000 0.679 79 A CB -0.103 18.844 19.000 -0.089 0.000 0.795 79 A HN 0.509 nan 8.150 nan 0.000 0.458 80 Q N -2.077 117.611 119.800 -0.188 0.000 2.288 80 Q HA 0.158 4.599 4.340 0.167 0.000 0.256 80 Q C 1.733 177.651 176.000 -0.137 0.000 0.835 80 Q CA 0.523 56.251 55.803 -0.127 0.000 0.958 80 Q CB 0.252 28.941 28.738 -0.083 0.000 1.125 80 Q HN 0.359 nan 8.270 nan 0.000 0.513 81 V N 1.000 120.764 119.914 -0.249 0.000 2.343 81 V HA -0.133 4.087 4.120 0.167 0.000 0.247 81 V C 1.965 178.028 176.094 -0.052 0.000 1.051 81 V CA 2.537 64.739 62.300 -0.164 0.000 1.036 81 V CB -0.629 31.014 31.823 -0.300 0.000 0.654 81 V HN 0.481 nan 8.190 nan 0.000 0.451 82 G N -0.824 107.928 108.800 -0.079 0.000 2.450 82 G HA2 -0.257 3.803 3.960 0.167 0.000 0.220 82 G HA3 -0.257 3.803 3.960 0.167 0.000 0.220 82 G C 1.269 176.163 174.900 -0.010 0.000 1.130 82 G CA 0.929 46.011 45.100 -0.029 0.000 0.760 82 G HN 0.583 nan 8.290 nan 0.000 0.557 83 E N -0.098 120.088 120.200 -0.023 0.000 2.409 83 E HA 0.080 4.530 4.350 0.167 0.000 0.198 83 E C 2.170 178.771 176.600 0.001 0.000 1.024 83 E CA 0.254 56.646 56.400 -0.013 0.000 0.861 83 E CB -0.055 29.632 29.700 -0.022 0.000 0.788 83 E HN 0.472 nan 8.360 nan 0.000 0.521 84 L N -0.381 120.850 121.223 0.012 0.000 2.616 84 L HA 0.242 4.682 4.340 0.167 0.000 0.229 84 L C 0.254 177.150 176.870 0.044 0.000 1.110 84 L CA -0.060 54.795 54.840 0.025 0.000 0.884 84 L CB 0.103 42.178 42.059 0.026 0.000 1.115 84 L HN 0.020 nan 8.230 nan 0.000 0.481 85 L N -1.219 120.034 121.223 0.050 0.000 2.322 85 L HA 0.331 4.771 4.340 0.167 0.000 0.269 85 L C 1.441 178.337 176.870 0.043 0.000 1.012 85 L CA -0.378 54.501 54.840 0.066 0.000 0.815 85 L CB 1.674 43.789 42.059 0.094 0.000 1.295 85 L HN -0.030 nan 8.230 nan 0.000 0.438 86 T N -2.265 112.316 114.554 0.044 0.000 3.088 86 T HA 0.118 4.568 4.350 0.167 0.000 0.259 86 T C 0.496 175.210 174.700 0.024 0.000 1.122 86 T CA 0.069 62.187 62.100 0.030 0.000 1.095 86 T CB -0.096 68.790 68.868 0.030 0.000 0.930 86 T HN 0.736 nan 8.240 nan 0.000 0.508 87 R N -0.486 120.030 120.500 0.027 0.000 2.712 87 R HA 0.540 4.980 4.340 0.167 0.000 0.272 87 R C -3.415 172.894 176.300 0.014 0.000 1.032 87 R CA -2.040 54.069 56.100 0.015 0.000 0.874 87 R CB -0.250 30.057 30.300 0.011 0.000 1.256 87 R HN -0.114 nan 8.270 nan 0.000 0.468 88 P HA 0.013 nan 4.420 nan 0.000 0.270 88 P C 0.097 177.379 177.300 -0.031 0.000 1.223 88 P CA -0.427 62.669 63.100 -0.006 0.000 0.785 88 P CB 0.432 32.125 31.700 -0.011 0.000 0.923 89 V N 0.993 120.875 119.914 -0.053 0.000 2.617 89 V HA 0.105 4.325 4.120 0.167 0.000 0.304 89 V C 1.073 177.074 176.094 -0.156 0.000 1.040 89 V CA 0.375 62.559 62.300 -0.194 0.000 1.149 89 V CB -0.368 31.314 31.823 -0.235 0.000 0.914 89 V HN 0.724 nan 8.190 nan 0.000 0.487 90 A N 5.934 128.637 122.820 -0.195 0.000 2.260 90 A HA 0.653 5.073 4.320 0.167 0.000 0.312 90 A C -0.510 177.006 177.584 -0.114 0.000 1.321 90 A CA -0.379 51.591 52.037 -0.112 0.000 0.928 90 A CB 0.490 19.442 19.000 -0.079 0.000 1.158 90 A HN 0.663 nan 8.150 nan 0.000 0.542 91 V N 3.007 122.886 119.914 -0.058 0.000 2.448 91 V HA 0.541 4.762 4.120 0.167 0.000 0.295 91 V C 0.021 176.115 176.094 -0.000 0.000 1.025 91 V CA -0.270 62.015 62.300 -0.024 0.000 0.859 91 V CB 1.878 33.712 31.823 0.019 0.000 0.988 91 V HN 0.870 nan 8.190 nan 0.000 0.431 92 T N 4.189 118.748 114.554 0.009 0.000 2.812 92 T HA 0.521 4.971 4.350 0.167 0.000 0.282 92 T C -0.338 174.373 174.700 0.019 0.000 0.990 92 T CA -0.395 61.715 62.100 0.017 0.000 0.960 92 T CB 1.665 70.547 68.868 0.025 0.000 0.948 92 T HN 0.316 nan 8.240 nan 0.000 0.438 93 V N 5.096 125.020 119.914 0.017 0.000 2.509 93 V HA 0.490 4.710 4.120 0.167 0.000 0.284 93 V C -0.154 175.951 176.094 0.018 0.000 1.047 93 V CA -0.639 61.669 62.300 0.014 0.000 0.952 93 V CB 1.021 32.849 31.823 0.009 0.000 0.988 93 V HN 0.694 nan 8.190 nan 0.000 0.469 94 L N 3.998 125.232 121.223 0.018 0.000 2.365 94 L HA 0.815 5.255 4.340 0.167 0.000 0.273 94 L C 0.045 176.934 176.870 0.032 0.000 1.000 94 L CA -0.684 54.176 54.840 0.032 0.000 0.819 94 L CB 1.962 44.054 42.059 0.056 0.000 1.284 94 L HN 0.687 nan 8.230 nan 0.000 0.418 95 A N 3.563 126.403 122.820 0.034 0.000 2.260 95 A HA 0.780 5.200 4.320 0.167 0.000 0.314 95 A C -2.391 175.217 177.584 0.039 0.000 1.257 95 A CA -1.407 50.650 52.037 0.032 0.000 0.871 95 A CB 0.090 19.104 19.000 0.024 0.000 1.166 95 A HN 0.452 nan 8.150 nan 0.000 0.522 96 P HA 0.205 nan 4.420 nan 0.000 0.265 96 P C 0.330 177.650 177.300 0.035 0.000 1.193 96 P CA -0.036 63.092 63.100 0.047 0.000 0.765 96 P CB 0.610 32.338 31.700 0.046 0.000 0.823 97 L N 0.673 121.915 121.223 0.033 0.000 2.445 97 L HA 0.253 4.694 4.340 0.167 0.000 0.207 97 L C 0.504 177.386 176.870 0.021 0.000 1.053 97 L CA 0.692 55.546 54.840 0.024 0.000 0.841 97 L CB 0.183 42.255 42.059 0.020 0.000 1.074 97 L HN 0.340 nan 8.230 nan 0.000 0.479 98 D N 0.793 121.207 120.400 0.023 0.000 2.328 98 D HA 0.124 4.864 4.640 0.167 0.000 0.243 98 D C -1.187 175.127 176.300 0.024 0.000 1.324 98 D CA -0.038 53.974 54.000 0.020 0.000 0.966 98 D CB 1.266 42.073 40.800 0.012 0.000 1.324 98 D HN 0.063 nan 8.370 nan 0.000 0.549 99 E N 2.203 122.422 120.200 0.030 0.000 2.145 99 E HA 0.637 5.088 4.350 0.167 0.000 0.262 99 E C -0.769 175.849 176.600 0.030 0.000 0.883 99 E CA -0.800 55.623 56.400 0.039 0.000 0.748 99 E CB 1.325 31.060 29.700 0.059 0.000 1.140 99 E HN 0.420 nan 8.360 nan 0.000 0.417 100 A N 3.244 126.077 122.820 0.023 0.000 2.386 100 A HA 0.344 4.764 4.320 0.167 0.000 0.248 100 A C 0.457 178.054 177.584 0.021 0.000 1.082 100 A CA -0.112 51.935 52.037 0.017 0.000 0.789 100 A CB 0.490 19.496 19.000 0.010 0.000 1.025 100 A HN 0.760 nan 8.150 nan 0.000 0.490 101 S N 0.000 115.710 115.700 0.017 0.000 2.498 101 S HA 0.000 4.570 4.470 0.167 0.000 0.327 101 S CA 0.000 58.210 58.200 0.017 0.000 1.107 101 S CB 0.000 63.208 63.200 0.013 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517