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 3epv_1_A DATA FIRST_RESID 10 DATA SEQUENCE DLHEILHEAV PLDANEREIL ELKEDAFAQR RREIETRLRA ANGKLADAIA DATA SEQUENCE KNPAWSPEVE AATQEVERAA GDLQRATLVH VFEXRAGLKP EHRPAYDRVL DATA SEQUENCE IDALRRGSQ 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.342 176.300 0.070 0.000 2.045 10 D CA 0.000 54.035 54.000 0.058 0.000 0.868 10 D CB 0.000 40.839 40.800 0.066 0.000 0.688 11 L N 0.665 121.935 121.223 0.079 0.000 2.131 11 L HA 0.133 4.466 4.340 -0.011 0.000 0.206 11 L C 2.178 179.085 176.870 0.061 0.000 1.087 11 L CA 1.784 56.642 54.840 0.030 0.000 0.767 11 L CB -0.575 41.489 42.059 0.009 0.000 0.917 11 L HN 0.557 nan 8.230 nan 0.000 0.441 12 H N -0.338 118.758 119.070 0.043 0.000 2.319 12 H HA -0.182 4.367 4.556 -0.011 0.000 0.299 12 H C 1.821 177.245 175.328 0.160 0.000 1.092 12 H CA 2.076 58.190 56.048 0.110 0.000 1.302 12 H CB 0.340 30.244 29.762 0.238 0.000 1.373 12 H HN 0.507 nan 8.280 nan 0.000 0.497 13 E N 0.294 120.552 120.200 0.096 0.000 2.107 13 E HA -0.109 4.234 4.350 -0.011 0.000 0.191 13 E C 2.493 179.083 176.600 -0.016 0.000 0.982 13 E CA 0.727 57.130 56.400 0.005 0.000 0.809 13 E CB 0.165 29.899 29.700 0.056 0.000 0.756 13 E HN 0.540 nan 8.360 nan 0.000 0.459 14 I N 1.115 121.672 120.570 -0.022 0.000 2.163 14 I HA -0.310 3.854 4.170 -0.011 0.000 0.243 14 I C 2.387 178.440 176.117 -0.107 0.000 1.085 14 I CA 1.194 62.460 61.300 -0.057 0.000 1.347 14 I CB -0.220 37.741 38.000 -0.065 0.000 1.044 14 I HN 0.124 nan 8.210 nan 0.000 0.408 15 L N -0.515 120.609 121.223 -0.165 0.000 2.056 15 L HA -0.237 4.097 4.340 -0.011 0.000 0.207 15 L C 2.714 179.456 176.870 -0.213 0.000 1.078 15 L CA 1.223 55.897 54.840 -0.277 0.000 0.749 15 L CB -0.851 40.947 42.059 -0.435 0.000 0.901 15 L HN 0.329 nan 8.230 nan 0.000 0.433 16 H N -0.211 118.762 119.070 -0.161 0.000 2.421 16 H HA -0.127 4.422 4.556 -0.010 0.000 0.298 16 H C 2.124 177.400 175.328 -0.087 0.000 1.087 16 H CA 1.384 57.352 56.048 -0.133 0.000 1.330 16 H CB 0.292 29.917 29.762 -0.228 0.000 1.388 16 H HN 0.458 nan 8.280 nan 0.000 0.526 17 E N -0.015 120.197 120.200 0.019 0.000 2.076 17 E HA -0.028 4.315 4.350 -0.011 0.000 0.190 17 E C 2.347 178.932 176.600 -0.025 0.000 0.979 17 E CA 0.603 57.002 56.400 -0.002 0.000 0.807 17 E CB 0.164 29.858 29.700 -0.010 0.000 0.761 17 E HN 0.348 nan 8.360 nan 0.000 0.454 18 A N 0.622 123.410 122.820 -0.053 0.000 1.929 18 A HA -0.031 4.282 4.320 -0.011 0.000 0.216 18 A C 1.537 179.085 177.584 -0.059 0.000 1.176 18 A CA 0.767 52.768 52.037 -0.060 0.000 0.628 18 A CB 0.384 19.334 19.000 -0.083 0.000 0.816 18 A HN 0.094 nan 8.150 nan 0.000 0.444 19 V N 2.275 122.150 119.914 -0.066 0.000 2.592 19 V HA 0.206 4.319 4.120 -0.011 0.000 0.278 19 V C -2.639 173.433 176.094 -0.038 0.000 1.087 19 V CA -1.402 60.867 62.300 -0.050 0.000 1.282 19 V CB 0.439 32.247 31.823 -0.025 0.000 1.543 19 V HN 0.313 nan 8.190 nan 0.000 0.606 20 P HA 0.198 nan 4.420 nan 0.000 0.271 20 P C 0.093 177.382 177.300 -0.017 0.000 1.216 20 P CA -0.126 62.976 63.100 0.003 0.000 0.776 20 P CB 0.941 32.647 31.700 0.010 0.000 0.881 21 L N 2.392 123.633 121.223 0.030 0.000 2.525 21 L HA 0.008 4.341 4.340 -0.011 0.000 0.278 21 L C 1.438 178.321 176.870 0.022 0.000 1.218 21 L CA 0.002 54.860 54.840 0.030 0.000 0.878 21 L CB -0.375 41.732 42.059 0.081 0.000 1.127 21 L HN 0.513 nan 8.230 nan 0.000 0.492 22 D N 2.407 122.825 120.400 0.029 0.000 2.393 22 D HA 0.145 4.778 4.640 -0.011 0.000 0.246 22 D C 0.854 177.186 176.300 0.054 0.000 1.275 22 D CA 0.055 54.084 54.000 0.049 0.000 0.979 22 D CB 0.904 41.770 40.800 0.110 0.000 1.101 22 D HN 0.504 nan 8.370 nan 0.000 0.505 23 A N -0.046 122.802 122.820 0.047 0.000 1.968 23 A HA -0.193 4.121 4.320 -0.011 0.000 0.217 23 A C 2.013 179.621 177.584 0.040 0.000 1.169 23 A CA 1.320 53.381 52.037 0.039 0.000 0.638 23 A CB -0.921 18.097 19.000 0.030 0.000 0.812 23 A HN 0.746 nan 8.150 nan 0.000 0.446 24 N N -0.466 118.260 118.700 0.043 0.000 2.135 24 N HA -0.146 4.588 4.740 -0.011 0.000 0.186 24 N C 1.648 177.181 175.510 0.039 0.000 1.027 24 N CA 1.302 54.373 53.050 0.035 0.000 0.849 24 N CB -0.068 38.436 38.487 0.028 0.000 1.002 24 N HN 0.607 nan 8.380 nan 0.000 0.425 25 E N 0.477 120.707 120.200 0.051 0.000 2.070 25 E HA -0.245 4.098 4.350 -0.011 0.000 0.197 25 E C 2.114 178.749 176.600 0.057 0.000 1.004 25 E CA 1.115 57.545 56.400 0.050 0.000 0.805 25 E CB -0.070 29.669 29.700 0.066 0.000 0.744 25 E HN 0.177 nan 8.360 nan 0.000 0.451 26 R N 1.368 121.906 120.500 0.063 0.000 2.081 26 R HA -0.160 4.174 4.340 -0.011 0.000 0.235 26 R C 2.008 178.345 176.300 0.061 0.000 1.131 26 R CA 1.792 57.935 56.100 0.072 0.000 0.960 26 R CB -0.203 30.135 30.300 0.064 0.000 0.856 26 R HN 0.186 nan 8.270 nan 0.000 0.436 27 E N -0.404 119.824 120.200 0.047 0.000 2.077 27 E HA -0.166 4.178 4.350 -0.011 0.000 0.193 27 E C 1.909 178.534 176.600 0.042 0.000 0.989 27 E CA 1.530 57.954 56.400 0.041 0.000 0.800 27 E CB -0.088 29.631 29.700 0.032 0.000 0.746 27 E HN 0.384 nan 8.360 nan 0.000 0.452 28 I N 0.600 121.194 120.570 0.040 0.000 2.252 28 I HA -0.256 3.908 4.170 -0.011 0.000 0.245 28 I C 2.032 178.179 176.117 0.049 0.000 1.102 28 I CA 0.896 62.218 61.300 0.036 0.000 1.385 28 I CB 0.018 38.033 38.000 0.025 0.000 1.064 28 I HN 0.136 nan 8.210 nan 0.000 0.414 29 L N 0.274 121.535 121.223 0.064 0.000 2.591 29 L HA -0.021 4.312 4.340 -0.011 0.000 0.228 29 L C 2.198 179.139 176.870 0.119 0.000 1.133 29 L CA 0.240 55.136 54.840 0.092 0.000 0.880 29 L CB -0.328 41.792 42.059 0.102 0.000 1.033 29 L HN 0.275 nan 8.230 nan 0.000 0.450 30 E N 0.400 120.655 120.200 0.092 0.000 2.077 30 E HA -0.238 4.106 4.350 -0.011 0.000 0.193 30 E C 2.087 178.740 176.600 0.089 0.000 0.989 30 E CA 1.076 57.529 56.400 0.088 0.000 0.800 30 E CB 0.204 29.941 29.700 0.062 0.000 0.746 30 E HN 0.272 nan 8.360 nan 0.000 0.452 31 L N 1.261 122.531 121.223 0.077 0.000 2.046 31 L HA -0.152 4.182 4.340 -0.011 0.000 0.208 31 L C 2.113 179.041 176.870 0.098 0.000 1.077 31 L CA 1.733 56.616 54.840 0.072 0.000 0.747 31 L CB -0.521 41.572 42.059 0.058 0.000 0.896 31 L HN 0.022 nan 8.230 nan 0.000 0.432 32 K N -0.925 119.552 120.400 0.129 0.000 2.097 32 K HA -0.121 4.192 4.320 -0.011 0.000 0.205 32 K C 1.942 178.688 176.600 0.244 0.000 1.050 32 K CA 0.886 57.282 56.287 0.183 0.000 0.938 32 K CB -0.003 32.619 32.500 0.204 0.000 0.718 32 K HN 0.267 nan 8.250 nan 0.000 0.442 33 E N 0.986 121.340 120.200 0.257 0.000 2.077 33 E HA -0.215 4.128 4.350 -0.011 0.000 0.193 33 E C 1.692 178.383 176.600 0.151 0.000 0.989 33 E CA 1.323 57.889 56.400 0.277 0.000 0.800 33 E CB -0.153 29.700 29.700 0.255 0.000 0.746 33 E HN 0.313 nan 8.360 nan 0.000 0.452 34 D N 0.451 120.914 120.400 0.104 0.000 2.117 34 D HA -0.108 4.526 4.640 -0.011 0.000 0.197 34 D C 1.875 178.191 176.300 0.026 0.000 0.987 34 D CA 1.552 55.582 54.000 0.050 0.000 0.829 34 D CB 0.021 40.845 40.800 0.040 0.000 0.961 34 D HN 0.128 nan 8.370 nan 0.000 0.460 35 A N -0.454 122.397 122.820 0.052 0.000 1.898 35 A HA -0.094 4.220 4.320 -0.011 0.000 0.216 35 A C 2.104 179.694 177.584 0.010 0.000 1.181 35 A CA 1.039 53.096 52.037 0.035 0.000 0.620 35 A CB -1.128 17.911 19.000 0.065 0.000 0.819 35 A HN 0.399 nan 8.150 nan 0.000 0.442 36 F N 1.264 121.119 119.950 -0.158 0.000 2.095 36 F HA -0.166 4.357 4.527 -0.007 0.000 0.298 36 F C 2.554 178.219 175.800 -0.225 0.000 1.104 36 F CA 1.065 58.882 58.000 -0.306 0.000 1.232 36 F CB -0.746 37.769 39.000 -0.808 0.000 0.987 36 F HN 0.266 nan 8.300 nan 0.000 0.475 37 A N -0.150 122.488 122.820 -0.302 0.000 1.873 37 A HA -0.344 3.969 4.320 -0.011 0.000 0.218 37 A C 2.259 179.679 177.584 -0.274 0.000 1.193 37 A CA 2.151 54.015 52.037 -0.289 0.000 0.629 37 A CB -1.277 17.663 19.000 -0.101 0.000 0.826 37 A HN 0.602 nan 8.150 nan 0.000 0.447 38 Q N -1.350 118.344 119.800 -0.176 0.000 2.135 38 Q HA -0.254 4.079 4.340 -0.011 0.000 0.204 38 Q C 2.321 178.219 176.000 -0.170 0.000 0.981 38 Q CA 1.936 57.658 55.803 -0.134 0.000 0.856 38 Q CB -0.069 28.625 28.738 -0.073 0.000 0.902 38 Q HN 0.538 nan 8.270 nan 0.000 0.425 39 R N 0.492 120.860 120.500 -0.220 0.000 2.075 39 R HA -0.088 4.245 4.340 -0.011 0.000 0.232 39 R C 2.069 178.200 176.300 -0.283 0.000 1.126 39 R CA 1.823 57.801 56.100 -0.203 0.000 0.963 39 R CB -0.344 29.865 30.300 -0.152 0.000 0.858 39 R HN 0.170 nan 8.270 nan 0.000 0.435 40 R N -0.073 120.123 120.500 -0.507 0.000 2.073 40 R HA -0.132 4.202 4.340 -0.011 0.000 0.234 40 R C 2.386 178.534 176.300 -0.253 0.000 1.134 40 R CA 1.972 57.785 56.100 -0.478 0.000 0.952 40 R CB -0.286 29.576 30.300 -0.730 0.000 0.850 40 R HN 0.216 nan 8.270 nan 0.000 0.433 41 R N 0.566 120.934 120.500 -0.220 0.000 2.096 41 R HA -0.181 4.152 4.340 -0.011 0.000 0.235 41 R C 2.121 178.360 176.300 -0.101 0.000 1.127 41 R CA 2.047 58.067 56.100 -0.133 0.000 0.968 41 R CB -0.218 30.015 30.300 -0.111 0.000 0.861 41 R HN 0.361 nan 8.270 nan 0.000 0.440 42 E N 0.351 120.488 120.200 -0.105 0.000 2.051 42 E HA -0.205 4.139 4.350 -0.011 0.000 0.192 42 E C 1.944 178.507 176.600 -0.062 0.000 0.991 42 E CA 1.675 58.032 56.400 -0.073 0.000 0.799 42 E CB -0.096 29.565 29.700 -0.066 0.000 0.748 42 E HN 0.465 nan 8.360 nan 0.000 0.449 43 I N 0.970 121.496 120.570 -0.074 0.000 2.252 43 I HA -0.233 3.930 4.170 -0.011 0.000 0.245 43 I C 2.346 178.436 176.117 -0.046 0.000 1.102 43 I CA 1.139 62.408 61.300 -0.052 0.000 1.385 43 I CB -0.248 37.720 38.000 -0.054 0.000 1.064 43 I HN 0.160 nan 8.210 nan 0.000 0.414 44 E N 0.250 120.414 120.200 -0.060 0.000 2.106 44 E HA -0.154 4.190 4.350 -0.011 0.000 0.192 44 E C 2.164 178.741 176.600 -0.037 0.000 0.984 44 E CA 1.600 57.972 56.400 -0.046 0.000 0.806 44 E CB -0.114 29.552 29.700 -0.056 0.000 0.750 44 E HN 0.451 nan 8.360 nan 0.000 0.458 45 T N 1.163 115.692 114.554 -0.042 0.000 2.720 45 T HA -0.158 4.186 4.350 -0.011 0.000 0.268 45 T C 1.820 176.504 174.700 -0.028 0.000 1.037 45 T CA 1.107 63.187 62.100 -0.034 0.000 1.144 45 T CB -0.145 68.702 68.868 -0.036 0.000 0.864 45 T HN 0.147 nan 8.240 nan 0.000 0.444 46 R N 0.357 120.840 120.500 -0.027 0.000 2.083 46 R HA -0.069 4.265 4.340 -0.011 0.000 0.237 46 R C 2.462 178.751 176.300 -0.019 0.000 1.137 46 R CA 1.297 57.384 56.100 -0.021 0.000 0.951 46 R CB -0.704 29.585 30.300 -0.018 0.000 0.851 46 R HN 0.287 nan 8.270 nan 0.000 0.434 47 L N 1.310 122.523 121.223 -0.018 0.000 2.017 47 L HA -0.156 4.178 4.340 -0.011 0.000 0.208 47 L C 2.221 179.082 176.870 -0.015 0.000 1.073 47 L CA 1.687 56.520 54.840 -0.013 0.000 0.745 47 L CB -0.230 41.824 42.059 -0.010 0.000 0.894 47 L HN -0.013 nan 8.230 nan 0.000 0.432 48 R N -0.134 120.355 120.500 -0.018 0.000 2.081 48 R HA -0.106 4.227 4.340 -0.011 0.000 0.235 48 R C 2.304 178.591 176.300 -0.021 0.000 1.131 48 R CA 1.268 57.357 56.100 -0.018 0.000 0.960 48 R CB -0.864 29.424 30.300 -0.019 0.000 0.856 48 R HN 0.551 nan 8.270 nan 0.000 0.436 49 A N 1.702 124.508 122.820 -0.022 0.000 1.892 49 A HA -0.194 4.120 4.320 -0.011 0.000 0.218 49 A C 2.450 180.018 177.584 -0.027 0.000 1.188 49 A CA 1.949 53.972 52.037 -0.024 0.000 0.631 49 A CB -0.745 18.241 19.000 -0.023 0.000 0.822 49 A HN 0.418 nan 8.150 nan 0.000 0.447 50 A N 0.059 122.863 122.820 -0.026 0.000 1.902 50 A HA -0.207 4.107 4.320 -0.011 0.000 0.217 50 A C 1.909 179.471 177.584 -0.037 0.000 1.181 50 A CA 1.826 53.843 52.037 -0.032 0.000 0.623 50 A CB -0.666 18.318 19.000 -0.026 0.000 0.818 50 A HN 0.561 nan 8.150 nan 0.000 0.443 51 N N 0.323 119.005 118.700 -0.029 0.000 2.149 51 N HA -0.126 4.607 4.740 -0.011 0.000 0.188 51 N C 1.826 177.317 175.510 -0.032 0.000 1.019 51 N CA 1.493 54.526 53.050 -0.028 0.000 0.857 51 N CB -0.881 37.595 38.487 -0.018 0.000 0.997 51 N HN 0.487 nan 8.380 nan 0.000 0.426 52 G N 1.464 110.246 108.800 -0.030 0.000 2.446 52 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.217 52 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.217 52 G C 1.573 176.450 174.900 -0.038 0.000 1.168 52 G CA 0.795 45.877 45.100 -0.030 0.000 0.771 52 G HN 0.344 nan 8.290 nan 0.000 0.551 53 K N -0.036 120.337 120.400 -0.044 0.000 2.097 53 K HA 0.074 4.388 4.320 -0.011 0.000 0.206 53 K C 2.491 179.048 176.600 -0.073 0.000 1.049 53 K CA 0.695 56.949 56.287 -0.055 0.000 0.933 53 K CB -0.289 32.176 32.500 -0.058 0.000 0.717 53 K HN 0.261 nan 8.250 nan 0.000 0.442 54 L N 0.628 121.804 121.223 -0.079 0.000 2.046 54 L HA -0.200 4.133 4.340 -0.011 0.000 0.208 54 L C 2.642 179.467 176.870 -0.075 0.000 1.077 54 L CA 1.186 55.967 54.840 -0.099 0.000 0.747 54 L CB -0.606 41.396 42.059 -0.095 0.000 0.896 54 L HN 0.224 nan 8.230 nan 0.000 0.432 55 A N -0.051 122.739 122.820 -0.051 0.000 1.877 55 A HA -0.244 4.070 4.320 -0.011 0.000 0.216 55 A C 1.930 179.491 177.584 -0.039 0.000 1.186 55 A CA 2.051 54.065 52.037 -0.038 0.000 0.620 55 A CB -0.589 18.393 19.000 -0.029 0.000 0.822 55 A HN 0.365 nan 8.150 nan 0.000 0.443 56 D N 0.151 120.527 120.400 -0.041 0.000 2.092 56 D HA -0.104 4.529 4.640 -0.011 0.000 0.193 56 D C 2.265 178.538 176.300 -0.045 0.000 0.994 56 D CA 1.771 55.748 54.000 -0.038 0.000 0.828 56 D CB -0.578 40.200 40.800 -0.038 0.000 0.963 56 D HN 0.426 nan 8.370 nan 0.000 0.450 57 A N 0.602 123.385 122.820 -0.061 0.000 1.877 57 A HA -0.123 4.190 4.320 -0.011 0.000 0.216 57 A C 2.417 179.964 177.584 -0.062 0.000 1.186 57 A CA 1.000 52.994 52.037 -0.071 0.000 0.620 57 A CB -0.747 18.188 19.000 -0.107 0.000 0.822 57 A HN 0.201 nan 8.150 nan 0.000 0.443 58 I N -0.232 120.301 120.570 -0.062 0.000 2.394 58 I HA -0.222 3.942 4.170 -0.011 0.000 0.251 58 I C 2.889 178.989 176.117 -0.028 0.000 1.136 58 I CA 0.806 62.078 61.300 -0.046 0.000 1.425 58 I CB -0.256 37.718 38.000 -0.043 0.000 1.079 58 I HN 0.348 nan 8.210 nan 0.000 0.425 59 A N 0.712 123.516 122.820 -0.027 0.000 1.978 59 A HA -0.207 4.106 4.320 -0.011 0.000 0.220 59 A C 2.284 179.857 177.584 -0.018 0.000 1.170 59 A CA 1.599 53.625 52.037 -0.019 0.000 0.636 59 A CB -0.267 18.722 19.000 -0.019 0.000 0.810 59 A HN 0.219 nan 8.150 nan 0.000 0.448 60 K N -1.220 119.167 120.400 -0.023 0.000 2.098 60 K HA 0.025 4.338 4.320 -0.011 0.000 0.203 60 K C 0.045 176.635 176.600 -0.016 0.000 1.051 60 K CA 0.705 56.981 56.287 -0.019 0.000 0.957 60 K CB -0.182 32.304 32.500 -0.024 0.000 0.738 60 K HN 0.495 nan 8.250 nan 0.000 0.447 61 N N 0.253 118.942 118.700 -0.019 0.000 2.655 61 N HA 0.113 4.846 4.740 -0.011 0.000 0.277 61 N C -2.986 172.516 175.510 -0.014 0.000 1.177 61 N CA -1.341 51.702 53.050 -0.013 0.000 0.882 61 N CB 1.684 40.164 38.487 -0.012 0.000 1.481 61 N HN -0.201 nan 8.380 nan 0.000 0.547 62 P HA 0.370 nan 4.420 nan 0.000 0.238 62 P C -1.147 176.170 177.300 0.028 0.000 1.794 62 P CA -0.025 63.079 63.100 0.007 0.000 1.088 62 P CB 0.036 31.743 31.700 0.011 0.000 1.923 63 A N 2.502 125.339 122.820 0.028 0.000 2.601 63 A HA 0.361 4.674 4.320 -0.011 0.000 0.291 63 A C -1.559 176.074 177.584 0.081 0.000 1.075 63 A CA -0.735 51.347 52.037 0.075 0.000 0.671 63 A CB 0.742 19.777 19.000 0.059 0.000 1.277 63 A HN 0.339 nan 8.150 nan 0.000 0.417 64 W N 3.729 125.030 121.300 0.000 0.000 1.836 64 W HA 0.377 5.034 4.660 -0.004 0.000 0.449 64 W C 0.357 176.876 176.519 0.001 0.000 0.787 64 W CA 0.510 57.855 57.345 0.001 0.000 1.729 64 W CB 0.319 29.779 29.460 0.001 0.000 1.802 64 W HN 0.803 nan 8.180 nan 0.000 0.257 65 S N 2.653 118.284 115.700 -0.115 0.000 2.681 65 S HA 0.388 4.851 4.470 -0.011 0.000 0.270 65 S C -1.648 172.888 174.600 -0.106 0.000 1.209 65 S CA -1.110 57.050 58.200 -0.067 0.000 0.988 65 S CB 1.561 64.709 63.200 -0.087 0.000 1.006 65 S HN 0.109 nan 8.310 nan 0.000 0.558 66 P HA -0.042 nan 4.420 nan 0.000 0.218 66 P C 1.421 178.668 177.300 -0.089 0.000 1.149 66 P CA 0.842 63.919 63.100 -0.039 0.000 0.817 66 P CB 0.093 31.786 31.700 -0.011 0.000 0.785 67 E N -0.453 119.680 120.200 -0.111 0.000 2.072 67 E HA -0.100 4.243 4.350 -0.011 0.000 0.191 67 E C 1.917 178.399 176.600 -0.197 0.000 0.985 67 E CA 1.063 57.391 56.400 -0.120 0.000 0.801 67 E CB -0.377 29.262 29.700 -0.103 0.000 0.750 67 E HN 0.046 nan 8.360 nan 0.000 0.452 68 V N 1.085 120.811 119.914 -0.314 0.000 2.453 68 V HA -0.203 3.911 4.120 -0.011 0.000 0.247 68 V C 2.382 178.103 176.094 -0.621 0.000 1.048 68 V CA 1.803 63.783 62.300 -0.533 0.000 1.049 68 V CB -0.319 31.029 31.823 -0.792 0.000 0.672 68 V HN 0.192 nan 8.190 nan 0.000 0.457 69 E N 1.201 121.104 120.200 -0.496 0.000 2.058 69 E HA -0.218 4.126 4.350 -0.011 0.000 0.194 69 E C 2.104 178.678 176.600 -0.043 0.000 0.997 69 E CA 2.000 58.331 56.400 -0.115 0.000 0.801 69 E CB -0.506 29.268 29.700 0.124 0.000 0.746 69 E HN 0.501 nan 8.360 nan 0.000 0.450 70 A N 0.610 123.386 122.820 -0.072 0.000 1.898 70 A HA 0.032 4.346 4.320 -0.011 0.000 0.216 70 A C 2.439 179.993 177.584 -0.049 0.000 1.181 70 A CA 2.092 54.106 52.037 -0.038 0.000 0.620 70 A CB -0.988 17.989 19.000 -0.039 0.000 0.819 70 A HN 0.396 nan 8.150 nan 0.000 0.442 71 A N -0.916 121.849 122.820 -0.093 0.000 1.873 71 A HA -0.052 4.261 4.320 -0.011 0.000 0.215 71 A C 2.293 179.841 177.584 -0.059 0.000 1.186 71 A CA 2.211 54.199 52.037 -0.082 0.000 0.616 71 A CB -1.348 17.584 19.000 -0.114 0.000 0.823 71 A HN 0.416 nan 8.150 nan 0.000 0.442 72 T N 0.330 114.838 114.554 -0.076 0.000 2.699 72 T HA -0.239 4.105 4.350 -0.011 0.000 0.268 72 T C 2.018 176.748 174.700 0.051 0.000 1.036 72 T CA 1.875 63.983 62.100 0.013 0.000 1.147 72 T CB -0.351 68.584 68.868 0.112 0.000 0.862 72 T HN 0.607 nan 8.240 nan 0.000 0.446 73 Q N 0.450 120.279 119.800 0.048 0.000 2.124 73 Q HA -0.143 4.191 4.340 -0.011 0.000 0.202 73 Q C 2.403 178.418 176.000 0.026 0.000 0.977 73 Q CA 1.258 57.088 55.803 0.046 0.000 0.850 73 Q CB -0.161 28.603 28.738 0.044 0.000 0.901 73 Q HN 0.662 nan 8.270 nan 0.000 0.429 74 E N -0.193 120.013 120.200 0.009 0.000 2.077 74 E HA -0.159 4.184 4.350 -0.011 0.000 0.193 74 E C 2.051 178.655 176.600 0.007 0.000 0.989 74 E CA 1.293 57.695 56.400 0.003 0.000 0.800 74 E CB 0.068 29.762 29.700 -0.010 0.000 0.746 74 E HN 0.130 nan 8.360 nan 0.000 0.452 75 V N 1.470 121.390 119.914 0.010 0.000 2.358 75 V HA -0.227 3.886 4.120 -0.011 0.000 0.246 75 V C 2.020 178.130 176.094 0.026 0.000 1.047 75 V CA 1.738 64.048 62.300 0.016 0.000 1.035 75 V CB -0.443 31.391 31.823 0.019 0.000 0.658 75 V HN 0.222 nan 8.190 nan 0.000 0.452 76 E N 0.025 120.247 120.200 0.036 0.000 2.058 76 E HA -0.295 4.048 4.350 -0.011 0.000 0.194 76 E C 2.404 179.022 176.600 0.031 0.000 0.997 76 E CA 1.664 58.088 56.400 0.039 0.000 0.801 76 E CB -0.218 29.511 29.700 0.048 0.000 0.746 76 E HN 0.435 nan 8.360 nan 0.000 0.450 77 R N 0.555 121.071 120.500 0.026 0.000 2.073 77 R HA -0.155 4.178 4.340 -0.011 0.000 0.234 77 R C 2.260 178.572 176.300 0.019 0.000 1.134 77 R CA 1.513 57.627 56.100 0.022 0.000 0.952 77 R CB -0.241 30.069 30.300 0.017 0.000 0.850 77 R HN 0.162 nan 8.270 nan 0.000 0.433 78 A N 0.462 123.291 122.820 0.015 0.000 1.898 78 A HA -0.068 4.245 4.320 -0.011 0.000 0.216 78 A C 2.359 179.952 177.584 0.016 0.000 1.181 78 A CA 1.601 53.644 52.037 0.009 0.000 0.620 78 A CB -0.891 18.110 19.000 0.002 0.000 0.819 78 A HN 0.539 nan 8.150 nan 0.000 0.442 79 A N -0.435 122.397 122.820 0.021 0.000 1.908 79 A HA 0.063 4.377 4.320 -0.011 0.000 0.218 79 A C 2.404 180.008 177.584 0.033 0.000 1.181 79 A CA 2.073 54.126 52.037 0.027 0.000 0.627 79 A CB -1.384 17.634 19.000 0.029 0.000 0.818 79 A HN 0.740 nan 8.150 nan 0.000 0.445 80 G N -0.597 108.223 108.800 0.033 0.000 2.408 80 G HA2 -0.182 3.772 3.960 -0.011 0.000 0.217 80 G HA3 -0.182 3.772 3.960 -0.011 0.000 0.217 80 G C 1.146 176.072 174.900 0.043 0.000 1.150 80 G CA 1.138 46.260 45.100 0.038 0.000 0.776 80 G HN 0.441 nan 8.290 nan 0.000 0.542 81 D N 0.144 120.566 120.400 0.037 0.000 2.117 81 D HA -0.094 4.539 4.640 -0.011 0.000 0.197 81 D C 2.385 178.718 176.300 0.055 0.000 0.987 81 D CA 0.474 54.498 54.000 0.041 0.000 0.829 81 D CB -0.307 40.508 40.800 0.026 0.000 0.961 81 D HN 0.210 nan 8.370 nan 0.000 0.460 82 L N 1.083 122.334 121.223 0.047 0.000 2.042 82 L HA -0.196 4.137 4.340 -0.011 0.000 0.210 82 L C 2.008 178.941 176.870 0.105 0.000 1.076 82 L CA 1.721 56.599 54.840 0.063 0.000 0.749 82 L CB -0.626 41.457 42.059 0.041 0.000 0.893 82 L HN -0.075 nan 8.230 nan 0.000 0.432 83 Q N -0.388 119.464 119.800 0.086 0.000 2.084 83 Q HA -0.236 4.098 4.340 -0.011 0.000 0.202 83 Q C 2.408 178.471 176.000 0.104 0.000 0.978 83 Q CA 1.868 57.725 55.803 0.091 0.000 0.844 83 Q CB -0.542 28.238 28.738 0.069 0.000 0.898 83 Q HN 0.576 nan 8.270 nan 0.000 0.426 84 R N 0.398 120.956 120.500 0.096 0.000 2.070 84 R HA -0.108 4.225 4.340 -0.011 0.000 0.233 84 R C 2.183 178.564 176.300 0.135 0.000 1.137 84 R CA 1.465 57.626 56.100 0.102 0.000 0.945 84 R CB -0.271 30.076 30.300 0.079 0.000 0.845 84 R HN 0.219 nan 8.270 nan 0.000 0.430 85 A N 0.046 122.961 122.820 0.158 0.000 1.908 85 A HA -0.154 4.160 4.320 -0.011 0.000 0.218 85 A C 2.207 179.976 177.584 0.307 0.000 1.181 85 A CA 2.125 54.304 52.037 0.236 0.000 0.627 85 A CB -0.995 18.149 19.000 0.240 0.000 0.818 85 A HN 0.514 nan 8.150 nan 0.000 0.445 86 T N -0.038 114.695 114.554 0.297 0.000 2.708 86 T HA -0.138 4.205 4.350 -0.011 0.000 0.266 86 T C 1.827 176.547 174.700 0.033 0.000 1.037 86 T CA 1.554 63.739 62.100 0.140 0.000 1.146 86 T CB -0.351 68.635 68.868 0.196 0.000 0.865 86 T HN 0.271 nan 8.240 nan 0.000 0.435 87 L N 1.244 122.526 121.223 0.098 0.000 2.056 87 L HA -0.002 4.331 4.340 -0.011 0.000 0.207 87 L C 2.483 179.488 176.870 0.225 0.000 1.078 87 L CA 1.378 56.292 54.840 0.124 0.000 0.749 87 L CB -0.743 41.422 42.059 0.176 0.000 0.901 87 L HN 0.081 nan 8.230 nan 0.000 0.433 88 V N -0.781 119.258 119.914 0.208 0.000 2.332 88 V HA -0.346 3.767 4.120 -0.011 0.000 0.248 88 V C 2.531 178.730 176.094 0.174 0.000 1.055 88 V CA 2.011 64.442 62.300 0.219 0.000 1.038 88 V CB -0.993 30.919 31.823 0.148 0.000 0.651 88 V HN 0.634 nan 8.190 nan 0.000 0.450 89 H N 0.194 119.220 119.070 -0.072 0.000 2.352 89 H HA -0.145 4.406 4.556 -0.010 0.000 0.299 89 H C 2.084 177.324 175.328 -0.147 0.000 1.097 89 H CA 2.112 58.016 56.048 -0.240 0.000 1.311 89 H CB -0.368 28.876 29.762 -0.863 0.000 1.377 89 H HN 0.173 nan 8.280 nan 0.000 0.504 90 V N 0.078 119.884 119.914 -0.181 0.000 2.324 90 V HA -0.284 3.830 4.120 -0.011 0.000 0.250 90 V C 2.201 178.198 176.094 -0.162 0.000 1.060 90 V CA 2.063 64.246 62.300 -0.195 0.000 1.042 90 V CB -0.792 30.890 31.823 -0.234 0.000 0.650 90 V HN 0.336 nan 8.190 nan 0.000 0.450 91 F N 0.241 120.172 119.950 -0.033 0.000 2.206 91 F HA 0.008 4.528 4.527 -0.011 0.000 0.298 91 F C 1.658 177.406 175.800 -0.087 0.000 1.090 91 F CA 1.025 59.006 58.000 -0.032 0.000 1.323 91 F CB -0.319 38.674 39.000 -0.012 0.000 1.028 91 F HN 0.218 nan 8.300 nan 0.000 0.492 95 A N 0.621 123.357 122.820 -0.140 0.000 1.978 95 A HA 0.022 4.335 4.320 -0.011 0.000 0.220 95 A C 1.870 179.404 177.584 -0.083 0.000 1.170 95 A CA 1.900 53.892 52.037 -0.075 0.000 0.636 95 A CB -0.748 18.238 19.000 -0.022 0.000 0.810 95 A HN 0.519 nan 8.150 nan 0.000 0.448 96 G N -1.193 107.547 108.800 -0.100 0.000 2.880 96 G HA2 0.336 4.289 3.960 -0.011 0.000 0.209 96 G HA3 0.336 4.289 3.960 -0.011 0.000 0.209 96 G C 0.563 175.417 174.900 -0.076 0.000 1.157 96 G CA -0.300 44.760 45.100 -0.068 0.000 0.779 96 G HN 0.389 nan 8.290 nan 0.000 0.539 97 L N 0.753 121.899 121.223 -0.128 0.000 2.452 97 L HA 0.222 4.556 4.340 -0.011 0.000 0.267 97 L C 0.432 177.252 176.870 -0.082 0.000 1.188 97 L CA -0.515 54.268 54.840 -0.096 0.000 0.821 97 L CB 0.792 42.748 42.059 -0.172 0.000 1.102 97 L HN 0.029 nan 8.230 nan 0.000 0.470 98 K N 2.839 123.184 120.400 -0.090 0.000 2.489 98 K HA -0.018 4.295 4.320 -0.011 0.000 0.278 98 K C -1.585 174.915 176.600 -0.166 0.000 1.000 98 K CA -1.082 55.089 56.287 -0.193 0.000 1.012 98 K CB 0.316 32.552 32.500 -0.440 0.000 0.903 98 K HN 0.313 nan 8.250 nan 0.000 0.485 99 P HA -0.200 nan 4.420 nan 0.000 0.216 99 P C 0.315 177.576 177.300 -0.064 0.000 1.150 99 P CA 1.346 64.398 63.100 -0.080 0.000 0.843 99 P CB 0.240 31.902 31.700 -0.064 0.000 0.787 100 E N -1.956 118.176 120.200 -0.114 0.000 2.265 100 E HA -0.171 4.172 4.350 -0.011 0.000 0.196 100 E C 1.584 178.240 176.600 0.092 0.000 0.996 100 E CA 0.936 57.305 56.400 -0.052 0.000 0.832 100 E CB -0.647 28.988 29.700 -0.108 0.000 0.756 100 E HN 0.568 nan 8.360 nan 0.000 0.491 101 H N -1.031 118.024 119.070 -0.025 0.000 2.563 101 H HA 0.230 4.779 4.556 -0.011 0.000 0.264 101 H C 1.649 176.965 175.328 -0.020 0.000 0.957 101 H CA -0.208 55.826 56.048 -0.022 0.000 1.173 101 H CB 0.455 30.193 29.762 -0.040 0.000 1.420 101 H HN -0.010 nan 8.280 nan 0.000 0.551 102 R N 0.629 121.174 120.500 0.075 0.000 2.075 102 R HA -0.068 4.266 4.340 -0.011 0.000 0.232 102 R C -0.780 175.572 176.300 0.086 0.000 1.126 102 R CA 1.011 57.127 56.100 0.027 0.000 0.963 102 R CB -1.174 29.114 30.300 -0.020 0.000 0.858 102 R HN 0.322 nan 8.270 nan 0.000 0.435 103 P HA -0.131 nan 4.420 nan 0.000 0.215 103 P C 0.989 178.327 177.300 0.063 0.000 1.153 103 P CA 1.745 64.881 63.100 0.060 0.000 0.853 103 P CB 0.005 31.731 31.700 0.043 0.000 0.788 104 A N -1.576 121.285 122.820 0.069 0.000 1.872 104 A HA -0.198 4.115 4.320 -0.011 0.000 0.214 104 A C 2.293 179.909 177.584 0.053 0.000 1.187 104 A CA 1.225 53.286 52.037 0.040 0.000 0.614 104 A CB -1.885 17.128 19.000 0.023 0.000 0.826 104 A HN 0.133 nan 8.150 nan 0.000 0.442 105 Y N 1.295 121.560 120.300 -0.059 0.000 2.165 105 Y HA -0.284 4.259 4.550 -0.011 0.000 0.286 105 Y C 1.898 177.744 175.900 -0.090 0.000 1.155 105 Y CA 2.219 60.266 58.100 -0.088 0.000 1.164 105 Y CB -0.133 38.273 38.460 -0.090 0.000 0.978 105 Y HN 0.368 nan 8.280 nan 0.000 0.513 106 D N -0.340 120.149 120.400 0.149 0.000 2.097 106 D HA -0.189 4.444 4.640 -0.011 0.000 0.195 106 D C 2.257 178.538 176.300 -0.033 0.000 0.989 106 D CA 1.373 55.403 54.000 0.051 0.000 0.827 106 D CB -0.448 40.394 40.800 0.069 0.000 0.966 106 D HN 0.333 nan 8.370 nan 0.000 0.456 107 R N 0.722 121.209 120.500 -0.021 0.000 2.080 107 R HA -0.134 4.200 4.340 -0.011 0.000 0.236 107 R C 2.162 178.414 176.300 -0.080 0.000 1.137 107 R CA 1.211 57.287 56.100 -0.040 0.000 0.943 107 R CB -0.422 29.863 30.300 -0.024 0.000 0.846 107 R HN 0.034 nan 8.270 nan 0.000 0.431 108 V N 1.645 121.489 119.914 -0.117 0.000 2.255 108 V HA -0.283 3.830 4.120 -0.011 0.000 0.247 108 V C 2.397 178.372 176.094 -0.199 0.000 1.051 108 V CA 1.889 64.094 62.300 -0.158 0.000 1.018 108 V CB -0.660 31.041 31.823 -0.203 0.000 0.641 108 V HN 0.399 nan 8.190 nan 0.000 0.445 109 L N 0.165 121.219 121.223 -0.282 0.000 1.971 109 L HA -0.192 4.142 4.340 -0.011 0.000 0.215 109 L C 2.209 178.988 176.870 -0.152 0.000 1.072 109 L CA 2.101 56.780 54.840 -0.268 0.000 0.758 109 L CB -0.630 41.215 42.059 -0.356 0.000 0.889 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 I N -0.228 120.278 120.570 -0.107 0.000 2.208 110 I HA -0.295 3.869 4.170 -0.011 0.000 0.245 110 I C 2.074 178.159 176.117 -0.054 0.000 1.097 110 I CA 1.458 62.722 61.300 -0.060 0.000 1.363 110 I CB -0.610 37.370 38.000 -0.033 0.000 1.051 110 I HN 0.329 nan 8.210 nan 0.000 0.413 111 D N 1.024 121.387 120.400 -0.062 0.000 2.097 111 D HA -0.146 4.487 4.640 -0.011 0.000 0.195 111 D C 2.291 178.561 176.300 -0.050 0.000 0.989 111 D CA 1.595 55.565 54.000 -0.049 0.000 0.827 111 D CB -0.288 40.481 40.800 -0.051 0.000 0.966 111 D HN 0.333 nan 8.370 nan 0.000 0.456 112 A N 0.558 123.337 122.820 -0.069 0.000 1.883 112 A HA -0.166 4.148 4.320 -0.011 0.000 0.217 112 A C 2.361 179.918 177.584 -0.045 0.000 1.186 112 A CA 1.217 53.217 52.037 -0.062 0.000 0.624 112 A CB -0.866 18.083 19.000 -0.085 0.000 0.822 112 A HN 0.240 nan 8.150 nan 0.000 0.444 113 L N -1.630 119.564 121.223 -0.048 0.000 2.093 113 L HA -0.128 4.205 4.340 -0.011 0.000 0.208 113 L C 2.720 179.580 176.870 -0.016 0.000 1.085 113 L CA 1.472 56.295 54.840 -0.028 0.000 0.755 113 L CB -0.449 41.595 42.059 -0.026 0.000 0.904 113 L HN 0.291 nan 8.230 nan 0.000 0.435 114 R N 0.612 121.100 120.500 -0.020 0.000 2.091 114 R HA -0.174 4.160 4.340 -0.011 0.000 0.238 114 R C 2.320 178.613 176.300 -0.011 0.000 1.136 114 R CA 1.487 57.579 56.100 -0.013 0.000 0.959 114 R CB -0.328 29.962 30.300 -0.015 0.000 0.856 114 R HN 0.041 nan 8.270 nan 0.000 0.437 115 R N -0.862 119.628 120.500 -0.016 0.000 2.083 115 R HA -0.033 4.300 4.340 -0.011 0.000 0.237 115 R C 2.100 178.395 176.300 -0.008 0.000 1.137 115 R CA 1.903 57.995 56.100 -0.013 0.000 0.951 115 R CB -1.080 29.210 30.300 -0.017 0.000 0.851 115 R HN 0.452 nan 8.270 nan 0.000 0.434 116 G N -1.334 107.462 108.800 -0.007 0.000 2.586 116 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.215 116 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.215 116 G C 1.140 176.041 174.900 0.002 0.000 1.128 116 G CA 1.007 46.106 45.100 -0.002 0.000 0.774 116 G HN 0.491 nan 8.290 nan 0.000 0.543 117 S N -2.104 113.596 115.700 0.000 0.000 2.535 117 S HA 0.271 4.734 4.470 -0.011 0.000 0.214 117 S C 0.982 175.583 174.600 0.002 0.000 0.980 117 S CA -0.147 58.054 58.200 0.002 0.000 0.907 117 S CB 0.379 63.580 63.200 0.002 0.000 0.790 117 S HN 0.225 nan 8.310 nan 0.000 0.510 118 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 118 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 118 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 118 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481