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 2ehw_1_D DATA FIRST_RESID 2 DATA SEQUENCE ACHELSALRI AIGELLEKEA HDLLHEREEL APVLGQRPEL KRLAEAKTLP DATA SEQUENCE ALEEALREAL LHLEERAAQE PEEPYWRGLL LAVEAXEGRL KALRAEAEAL DATA SEQUENCE YQDLDALHGR LHRLFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 51.923 52.037 -0.189 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 3 C N -0.747 118.574 119.300 0.036 0.000 2.874 3 C HA 0.459 4.919 4.460 0.000 0.000 0.523 3 C C 1.319 176.374 174.990 0.110 0.000 1.234 3 C CA -0.164 58.908 59.018 0.091 0.000 1.485 3 C CB -2.981 24.834 27.740 0.125 0.000 1.916 3 C HN 0.699 nan 8.230 nan 0.000 0.630 4 H N 0.303 119.436 119.070 0.105 0.000 2.456 4 H HA -0.112 4.444 4.556 0.000 0.000 0.296 4 H C 1.751 177.089 175.328 0.017 0.000 1.079 4 H CA 1.636 57.711 56.048 0.044 0.000 1.322 4 H CB 0.362 30.144 29.762 0.033 0.000 1.388 4 H HN 0.566 nan 8.280 nan 0.000 0.538 5 E N 0.899 121.177 120.200 0.131 0.000 2.051 5 E HA -0.132 4.218 4.350 0.000 0.000 0.192 5 E C 2.182 178.811 176.600 0.049 0.000 0.991 5 E CA 0.761 57.200 56.400 0.065 0.000 0.799 5 E CB -0.147 29.579 29.700 0.044 0.000 0.748 5 E HN 0.431 nan 8.360 nan 0.000 0.449 6 L N 0.244 121.501 121.223 0.057 0.000 2.056 6 L HA -0.152 4.188 4.340 0.000 0.000 0.207 6 L C 2.328 179.220 176.870 0.036 0.000 1.078 6 L CA 1.109 55.975 54.840 0.044 0.000 0.749 6 L CB -0.458 41.632 42.059 0.052 0.000 0.901 6 L HN 0.091 nan 8.230 nan 0.000 0.433 7 S N 0.322 116.048 115.700 0.044 0.000 2.359 7 S HA -0.217 4.253 4.470 0.000 0.000 0.224 7 S C 2.232 176.823 174.600 -0.015 0.000 1.035 7 S CA 1.357 59.555 58.200 -0.003 0.000 1.018 7 S CB -0.407 62.783 63.200 -0.017 0.000 0.876 7 S HN 0.501 nan 8.310 nan 0.000 0.448 8 A N 1.325 124.145 122.820 0.000 0.000 1.883 8 A HA -0.071 4.249 4.320 0.000 0.000 0.217 8 A C 2.149 179.726 177.584 -0.012 0.000 1.186 8 A CA 1.490 53.519 52.037 -0.013 0.000 0.624 8 A CB -0.776 18.219 19.000 -0.008 0.000 0.822 8 A HN 0.398 nan 8.150 nan 0.000 0.444 9 L N -0.296 120.927 121.223 -0.001 0.000 2.046 9 L HA -0.080 4.260 4.340 0.000 0.000 0.208 9 L C 2.442 179.309 176.870 -0.004 0.000 1.077 9 L CA 2.338 57.177 54.840 -0.002 0.000 0.747 9 L CB -0.622 41.440 42.059 0.005 0.000 0.896 9 L HN 0.468 nan 8.230 nan 0.000 0.432 10 R N -0.634 119.865 120.500 -0.002 0.000 2.120 10 R HA -0.123 4.217 4.340 0.000 0.000 0.234 10 R C 2.208 178.500 176.300 -0.014 0.000 1.123 10 R CA 1.635 57.733 56.100 -0.002 0.000 0.975 10 R CB -0.276 30.028 30.300 0.006 0.000 0.866 10 R HN 0.462 nan 8.270 nan 0.000 0.446 11 I N 0.095 120.651 120.570 -0.023 0.000 2.193 11 I HA -0.186 3.984 4.170 0.000 0.000 0.240 11 I C 2.477 178.580 176.117 -0.024 0.000 1.084 11 I CA 1.150 62.432 61.300 -0.030 0.000 1.365 11 I CB -0.437 37.541 38.000 -0.038 0.000 1.064 11 I HN 0.268 nan 8.210 nan 0.000 0.410 12 A N 1.227 124.035 122.820 -0.021 0.000 1.908 12 A HA -0.189 4.131 4.320 0.000 0.000 0.218 12 A C 2.249 179.823 177.584 -0.016 0.000 1.181 12 A CA 1.521 53.547 52.037 -0.019 0.000 0.627 12 A CB -0.647 18.343 19.000 -0.017 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.445 13 I N -0.167 120.395 120.570 -0.014 0.000 2.252 13 I HA -0.159 4.011 4.170 0.000 0.000 0.245 13 I C 2.711 178.820 176.117 -0.014 0.000 1.102 13 I CA 1.429 62.722 61.300 -0.011 0.000 1.385 13 I CB -1.990 36.006 38.000 -0.007 0.000 1.064 13 I HN 0.361 nan 8.210 nan 0.000 0.414 14 G N 0.863 109.653 108.800 -0.017 0.000 2.469 14 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 14 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 14 G C 1.536 176.421 174.900 -0.024 0.000 1.150 14 G CA 0.497 45.583 45.100 -0.023 0.000 0.763 14 G HN 0.325 nan 8.290 nan 0.000 0.561 15 E N 0.059 120.245 120.200 -0.023 0.000 2.072 15 E HA -0.075 4.275 4.350 0.000 0.000 0.191 15 E C 2.485 179.075 176.600 -0.017 0.000 0.985 15 E CA 0.513 56.901 56.400 -0.021 0.000 0.801 15 E CB -0.539 29.149 29.700 -0.020 0.000 0.750 15 E HN 0.387 nan 8.360 nan 0.000 0.452 16 L N 0.483 121.697 121.223 -0.016 0.000 2.191 16 L HA -0.101 4.239 4.340 0.000 0.000 0.212 16 L C 1.856 178.719 176.870 -0.011 0.000 1.103 16 L CA 1.309 56.141 54.840 -0.013 0.000 0.769 16 L CB -0.137 41.915 42.059 -0.012 0.000 0.908 16 L HN 0.037 nan 8.230 nan 0.000 0.438 17 L N -0.911 120.305 121.223 -0.013 0.000 2.700 17 L HA 0.166 4.506 4.340 0.000 0.000 0.234 17 L C 0.419 177.280 176.870 -0.015 0.000 1.156 17 L CA -0.108 54.725 54.840 -0.012 0.000 0.946 17 L CB -0.280 41.772 42.059 -0.012 0.000 1.216 17 L HN 0.215 nan 8.230 nan 0.000 0.493 18 E N 0.909 121.099 120.200 -0.017 0.000 2.269 18 E HA -0.180 4.170 4.350 0.000 0.000 0.223 18 E C -0.291 176.293 176.600 -0.027 0.000 1.244 18 E CA 0.317 56.706 56.400 -0.018 0.000 0.713 18 E CB -0.575 29.117 29.700 -0.012 0.000 1.178 18 E HN 0.239 nan 8.360 nan 0.000 0.370 19 K N 1.267 121.645 120.400 -0.037 0.000 2.270 19 K HA 0.180 4.501 4.320 0.000 0.000 0.276 19 K C 0.452 177.005 176.600 -0.078 0.000 1.023 19 K CA -0.014 56.237 56.287 -0.059 0.000 0.955 19 K CB 0.557 33.019 32.500 -0.063 0.000 0.975 19 K HN 0.205 nan 8.250 nan 0.000 0.471 20 E N 0.826 120.954 120.200 -0.119 0.000 2.415 20 E HA 0.013 4.363 4.350 0.000 0.000 0.262 20 E C 0.944 177.448 176.600 -0.159 0.000 1.038 20 E CA -0.121 56.205 56.400 -0.124 0.000 0.921 20 E CB 0.587 30.200 29.700 -0.143 0.000 0.950 20 E HN 0.615 nan 8.360 nan 0.000 0.438 21 A N 2.966 125.746 122.820 -0.068 0.000 1.978 21 A HA -0.258 4.062 4.320 0.000 0.000 0.220 21 A C 1.887 179.459 177.584 -0.021 0.000 1.170 21 A CA 2.170 54.186 52.037 -0.036 0.000 0.636 21 A CB -0.901 18.101 19.000 0.004 0.000 0.810 21 A HN 0.846 nan 8.150 nan 0.000 0.448 22 H N -0.603 118.474 119.070 0.011 0.000 2.489 22 H HA -0.019 4.537 4.556 0.000 0.000 0.293 22 H C 0.922 176.266 175.328 0.026 0.000 1.066 22 H CA 1.660 57.718 56.048 0.017 0.000 1.305 22 H CB -0.577 29.193 29.762 0.014 0.000 1.386 22 H HN 0.441 nan 8.280 nan 0.000 0.551 23 D N 0.096 120.227 120.400 -0.448 0.000 2.277 23 D HA 0.025 4.665 4.640 0.000 0.000 0.208 23 D C 1.330 177.603 176.300 -0.045 0.000 0.962 23 D CA 0.905 54.754 54.000 -0.251 0.000 0.865 23 D CB 0.181 40.789 40.800 -0.319 0.000 0.939 23 D HN 0.440 nan 8.370 nan 0.000 0.510 24 L N 0.188 121.383 121.223 -0.046 0.000 2.667 24 L HA 0.219 4.559 4.340 0.000 0.000 0.232 24 L C 1.615 178.480 176.870 -0.009 0.000 1.138 24 L CA -0.094 54.733 54.840 -0.021 0.000 0.921 24 L CB 0.175 42.208 42.059 -0.044 0.000 1.180 24 L HN 0.044 nan 8.230 nan 0.000 0.487 25 L N 0.278 121.524 121.223 0.039 0.000 1.971 25 L HA -0.322 4.018 4.340 0.000 0.000 0.215 25 L C 2.825 179.723 176.870 0.045 0.000 1.072 25 L CA 2.094 56.964 54.840 0.050 0.000 0.758 25 L CB -0.940 41.173 42.059 0.090 0.000 0.889 25 L HN 0.539 nan 8.230 nan 0.000 0.433 26 H N 0.552 119.639 119.070 0.029 0.000 2.353 26 H HA -0.233 4.323 4.556 0.000 0.000 0.298 26 H C 1.885 177.229 175.328 0.027 0.000 1.103 26 H CA 2.197 58.261 56.048 0.028 0.000 1.293 26 H CB 0.051 29.832 29.762 0.031 0.000 1.372 26 H HN 0.391 nan 8.280 nan 0.000 0.501 27 E N 0.387 120.200 120.200 -0.645 0.000 2.106 27 E HA -0.040 4.310 4.350 0.000 0.000 0.192 27 E C 2.678 179.141 176.600 -0.229 0.000 0.984 27 E CA 0.707 56.785 56.400 -0.536 0.000 0.806 27 E CB -0.003 29.499 29.700 -0.330 0.000 0.750 27 E HN 0.474 nan 8.360 nan 0.000 0.458 28 R N 0.419 120.835 120.500 -0.141 0.000 2.115 28 R HA -0.061 4.279 4.340 0.000 0.000 0.226 28 R C 1.918 178.174 176.300 -0.073 0.000 1.100 28 R CA 1.012 57.060 56.100 -0.086 0.000 0.980 28 R CB -0.059 30.210 30.300 -0.052 0.000 0.875 28 R HN 0.253 nan 8.270 nan 0.000 0.445 29 E N 0.416 120.581 120.200 -0.058 0.000 2.208 29 E HA -0.145 4.205 4.350 0.000 0.000 0.193 29 E C 1.307 177.893 176.600 -0.024 0.000 0.988 29 E CA 0.827 57.213 56.400 -0.023 0.000 0.828 29 E CB 0.217 29.929 29.700 0.020 0.000 0.763 29 E HN 0.328 nan 8.360 nan 0.000 0.478 30 E N -0.156 120.019 120.200 -0.042 0.000 2.442 30 E HA -0.038 4.312 4.350 0.000 0.000 0.195 30 E C 1.339 177.884 176.600 -0.092 0.000 1.030 30 E CA 0.008 56.410 56.400 0.003 0.000 0.869 30 E CB 0.385 30.125 29.700 0.068 0.000 0.857 30 E HN 0.042 nan 8.360 nan 0.000 0.505 31 L N -0.457 120.676 121.223 -0.150 0.000 2.463 31 L HA 0.275 4.615 4.340 0.000 0.000 0.219 31 L C 1.882 178.625 176.870 -0.213 0.000 1.088 31 L CA 0.649 55.336 54.840 -0.254 0.000 0.849 31 L CB -0.087 41.876 42.059 -0.159 0.000 1.012 31 L HN 0.035 nan 8.230 nan 0.000 0.468 32 A N 1.384 124.127 122.820 -0.128 0.000 1.884 32 A HA -0.166 4.154 4.320 0.000 0.000 0.219 32 A C -0.058 177.474 177.584 -0.087 0.000 1.197 32 A CA 2.234 54.218 52.037 -0.088 0.000 0.637 32 A CB -2.248 16.721 19.000 -0.052 0.000 0.827 32 A HN 0.490 nan 8.150 nan 0.000 0.450 33 P HA -0.041 nan 4.420 nan 0.000 0.234 33 P C 0.896 178.155 177.300 -0.067 0.000 1.167 33 P CA 1.781 64.847 63.100 -0.057 0.000 0.763 33 P CB -0.151 31.535 31.700 -0.023 0.000 0.835 34 V N -5.513 114.321 119.914 -0.133 0.000 3.612 34 V HA 0.129 4.249 4.120 0.000 0.000 0.268 34 V C 2.301 178.340 176.094 -0.091 0.000 1.365 34 V CA 0.008 62.243 62.300 -0.108 0.000 1.044 34 V CB -0.977 30.749 31.823 -0.161 0.000 0.820 34 V HN -0.121 nan 8.190 nan 0.000 0.444 35 L N 1.835 122.996 121.223 -0.103 0.000 2.089 35 L HA -0.120 4.220 4.340 0.000 0.000 0.213 35 L C 2.706 179.548 176.870 -0.047 0.000 1.079 35 L CA 2.217 57.012 54.840 -0.075 0.000 0.758 35 L CB -0.973 41.045 42.059 -0.069 0.000 0.891 35 L HN 0.558 nan 8.230 nan 0.000 0.433 36 G N -1.228 107.549 108.800 -0.038 0.000 2.418 36 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 36 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 36 G C 1.503 176.394 174.900 -0.014 0.000 1.158 36 G CA 0.624 45.711 45.100 -0.022 0.000 0.771 36 G HN 0.410 nan 8.290 nan 0.000 0.545 37 Q N -0.320 119.473 119.800 -0.012 0.000 2.269 37 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 37 Q C 0.645 176.646 176.000 0.001 0.000 0.946 37 Q CA 0.167 55.973 55.803 0.004 0.000 0.877 37 Q CB 0.209 28.958 28.738 0.018 0.000 0.963 37 Q HN 0.183 nan 8.270 nan 0.000 0.472 38 R N 0.949 121.434 120.500 -0.025 0.000 2.937 38 R HA 0.229 4.569 4.340 0.000 0.000 0.264 38 R C -2.294 173.979 176.300 -0.045 0.000 1.334 38 R CA -1.794 54.276 56.100 -0.050 0.000 1.516 38 R CB 0.695 30.938 30.300 -0.094 0.000 1.187 38 R HN 0.180 nan 8.270 nan 0.000 0.609 39 P HA -0.280 nan 4.420 nan 0.000 0.215 39 P C 1.440 178.723 177.300 -0.027 0.000 1.163 39 P CA 1.458 64.546 63.100 -0.021 0.000 0.894 39 P CB 0.247 31.942 31.700 -0.008 0.000 0.791 40 E N 0.380 120.563 120.200 -0.027 0.000 2.097 40 E HA -0.202 4.148 4.350 0.000 0.000 0.196 40 E C 2.033 178.611 176.600 -0.037 0.000 1.000 40 E CA 1.468 57.852 56.400 -0.028 0.000 0.804 40 E CB -1.523 28.163 29.700 -0.023 0.000 0.740 40 E HN 0.278 nan 8.360 nan 0.000 0.454 41 L N 0.806 121.997 121.223 -0.053 0.000 2.131 41 L HA -0.120 4.220 4.340 0.000 0.000 0.210 41 L C 2.991 179.835 176.870 -0.043 0.000 1.092 41 L CA 1.669 56.479 54.840 -0.049 0.000 0.759 41 L CB -0.472 41.550 42.059 -0.061 0.000 0.903 41 L HN 0.174 nan 8.230 nan 0.000 0.435 42 K N 0.526 120.901 120.400 -0.043 0.000 2.057 42 K HA -0.217 4.103 4.320 0.000 0.000 0.206 42 K C 2.321 178.903 176.600 -0.030 0.000 1.050 42 K CA 1.187 57.451 56.287 -0.038 0.000 0.935 42 K CB 0.012 32.492 32.500 -0.034 0.000 0.715 42 K HN 0.109 nan 8.250 nan 0.000 0.439 43 R N 0.543 121.028 120.500 -0.026 0.000 2.081 43 R HA -0.144 4.196 4.340 0.000 0.000 0.235 43 R C 2.415 178.702 176.300 -0.022 0.000 1.131 43 R CA 1.306 57.392 56.100 -0.022 0.000 0.960 43 R CB -0.335 29.953 30.300 -0.019 0.000 0.856 43 R HN 0.227 nan 8.270 nan 0.000 0.436 44 L N 0.741 121.951 121.223 -0.022 0.000 1.970 44 L HA -0.091 4.249 4.340 0.000 0.000 0.212 44 L C 2.266 179.123 176.870 -0.021 0.000 1.071 44 L CA 2.393 57.221 54.840 -0.020 0.000 0.751 44 L CB -1.035 41.013 42.059 -0.018 0.000 0.889 44 L HN 0.243 nan 8.230 nan 0.000 0.432 45 A N -1.100 121.705 122.820 -0.025 0.000 2.032 45 A HA -0.223 4.097 4.320 0.000 0.000 0.221 45 A C 2.056 179.624 177.584 -0.026 0.000 1.165 45 A CA 2.033 54.053 52.037 -0.028 0.000 0.645 45 A CB -0.611 18.368 19.000 -0.036 0.000 0.807 45 A HN 0.723 nan 8.150 nan 0.000 0.453 46 E N -0.440 119.745 120.200 -0.024 0.000 2.472 46 E HA 0.329 4.679 4.350 0.000 0.000 0.196 46 E C 0.623 177.212 176.600 -0.020 0.000 1.033 46 E CA 0.064 56.450 56.400 -0.022 0.000 0.886 46 E CB 0.082 29.769 29.700 -0.022 0.000 0.944 46 E HN 0.564 nan 8.360 nan 0.000 0.492 47 A N 1.871 124.679 122.820 -0.020 0.000 2.566 47 A HA -0.070 4.250 4.320 0.000 0.000 0.245 47 A C 0.713 178.286 177.584 -0.019 0.000 1.056 47 A CA 0.517 52.543 52.037 -0.019 0.000 0.757 47 A CB 0.180 19.169 19.000 -0.018 0.000 0.979 47 A HN 0.113 nan 8.150 nan 0.000 0.508 48 K N 0.754 121.143 120.400 -0.019 0.000 2.355 48 K HA 0.094 4.414 4.320 0.000 0.000 0.198 48 K C 0.432 177.019 176.600 -0.021 0.000 1.039 48 K CA 0.881 57.157 56.287 -0.019 0.000 1.075 48 K CB 0.456 32.946 32.500 -0.018 0.000 0.870 48 K HN 0.885 nan 8.250 nan 0.000 0.540 49 T N -3.260 111.280 114.554 -0.024 0.000 2.916 49 T HA 0.364 4.714 4.350 0.000 0.000 0.292 49 T C 1.013 175.696 174.700 -0.029 0.000 1.064 49 T CA -0.896 61.187 62.100 -0.029 0.000 1.011 49 T CB 1.353 70.200 68.868 -0.035 0.000 1.152 49 T HN -0.140 nan 8.240 nan 0.000 0.510 50 L N 0.393 121.596 121.223 -0.033 0.000 2.093 50 L HA 0.080 4.420 4.340 0.000 0.000 0.208 50 L C -0.721 176.131 176.870 -0.029 0.000 1.085 50 L CA 0.938 55.760 54.840 -0.030 0.000 0.755 50 L CB -1.411 40.629 42.059 -0.033 0.000 0.904 50 L HN 0.516 nan 8.230 nan 0.000 0.435 51 P HA -0.106 nan 4.420 nan 0.000 0.216 51 P C 1.499 178.785 177.300 -0.025 0.000 1.153 51 P CA 1.514 64.594 63.100 -0.032 0.000 0.844 51 P CB 0.058 31.735 31.700 -0.039 0.000 0.787 52 A N -0.742 122.063 122.820 -0.025 0.000 1.930 52 A HA -0.156 4.164 4.320 0.000 0.000 0.217 52 A C 2.097 179.670 177.584 -0.018 0.000 1.175 52 A CA 1.243 53.268 52.037 -0.021 0.000 0.627 52 A CB -1.620 17.367 19.000 -0.021 0.000 0.815 52 A HN 0.106 nan 8.150 nan 0.000 0.443 53 L N 0.174 121.386 121.223 -0.019 0.000 2.046 53 L HA -0.138 4.202 4.340 0.000 0.000 0.208 53 L C 2.262 179.124 176.870 -0.013 0.000 1.077 53 L CA 2.200 57.031 54.840 -0.016 0.000 0.747 53 L CB -0.670 41.380 42.059 -0.016 0.000 0.896 53 L HN 0.510 nan 8.230 nan 0.000 0.432 54 E N -0.781 119.410 120.200 -0.014 0.000 2.051 54 E HA -0.291 4.059 4.350 0.000 0.000 0.192 54 E C 2.016 178.610 176.600 -0.010 0.000 0.991 54 E CA 1.368 57.761 56.400 -0.011 0.000 0.799 54 E CB -0.128 29.565 29.700 -0.013 0.000 0.748 54 E HN 0.618 nan 8.360 nan 0.000 0.449 55 E N 0.885 121.078 120.200 -0.012 0.000 2.085 55 E HA -0.223 4.127 4.350 0.000 0.000 0.194 55 E C 2.029 178.624 176.600 -0.008 0.000 0.994 55 E CA 1.182 57.576 56.400 -0.010 0.000 0.801 55 E CB -0.084 29.609 29.700 -0.012 0.000 0.743 55 E HN 0.205 nan 8.360 nan 0.000 0.453 56 A N 0.975 123.789 122.820 -0.010 0.000 1.877 56 A HA -0.154 4.166 4.320 0.000 0.000 0.216 56 A C 2.171 179.750 177.584 -0.009 0.000 1.186 56 A CA 1.367 53.397 52.037 -0.011 0.000 0.620 56 A CB -0.741 18.250 19.000 -0.014 0.000 0.822 56 A HN 0.404 nan 8.150 nan 0.000 0.443 57 L N -0.252 120.967 121.223 -0.008 0.000 2.046 57 L HA -0.128 4.212 4.340 0.000 0.000 0.208 57 L C 2.401 179.271 176.870 -0.001 0.000 1.077 57 L CA 2.445 57.282 54.840 -0.004 0.000 0.747 57 L CB -0.671 41.386 42.059 -0.003 0.000 0.896 57 L HN 0.431 nan 8.230 nan 0.000 0.432 58 R N 0.058 120.557 120.500 -0.001 0.000 2.083 58 R HA -0.234 4.106 4.340 0.000 0.000 0.237 58 R C 2.350 178.654 176.300 0.006 0.000 1.137 58 R CA 2.037 58.138 56.100 0.002 0.000 0.951 58 R CB -0.522 29.777 30.300 -0.001 0.000 0.851 58 R HN 0.613 nan 8.270 nan 0.000 0.434 59 E N -0.718 119.485 120.200 0.006 0.000 2.118 59 E HA -0.199 4.151 4.350 0.000 0.000 0.195 59 E C 1.668 178.283 176.600 0.025 0.000 0.992 59 E CA 1.345 57.754 56.400 0.014 0.000 0.804 59 E CB -0.190 29.514 29.700 0.007 0.000 0.741 59 E HN 0.481 nan 8.360 nan 0.000 0.458 60 A N 0.662 123.486 122.820 0.008 0.000 1.968 60 A HA -0.077 4.243 4.320 0.000 0.000 0.217 60 A C 2.151 179.750 177.584 0.025 0.000 1.169 60 A CA 0.783 52.818 52.037 -0.003 0.000 0.638 60 A CB -0.464 18.522 19.000 -0.023 0.000 0.812 60 A HN 0.325 nan 8.150 nan 0.000 0.446 61 L N -0.610 120.625 121.223 0.021 0.000 2.141 61 L HA -0.132 4.208 4.340 0.000 0.000 0.209 61 L C 2.470 179.357 176.870 0.028 0.000 1.094 61 L CA 0.715 55.569 54.840 0.022 0.000 0.763 61 L CB -0.367 41.699 42.059 0.012 0.000 0.908 61 L HN 0.396 nan 8.230 nan 0.000 0.437 62 L N -1.093 120.149 121.223 0.032 0.000 2.027 62 L HA -0.255 4.085 4.340 0.000 0.000 0.206 62 L C 2.781 179.669 176.870 0.030 0.000 1.074 62 L CA 1.156 56.009 54.840 0.021 0.000 0.745 62 L CB -0.847 41.222 42.059 0.016 0.000 0.898 62 L HN 0.389 nan 8.230 nan 0.000 0.433 63 H N 0.544 119.583 119.070 -0.051 0.000 2.321 63 H HA -0.209 4.347 4.556 0.000 0.000 0.300 63 H C 2.126 177.385 175.328 -0.114 0.000 1.087 63 H CA 2.023 58.027 56.048 -0.073 0.000 1.319 63 H CB -0.108 29.619 29.762 -0.058 0.000 1.379 63 H HN 0.207 nan 8.280 nan 0.000 0.501 64 L N 1.488 122.826 121.223 0.192 0.000 2.083 64 L HA -0.104 4.236 4.340 0.000 0.000 0.209 64 L C 2.574 179.414 176.870 -0.050 0.000 1.083 64 L CA 2.301 57.177 54.840 0.060 0.000 0.752 64 L CB -0.817 41.270 42.059 0.046 0.000 0.899 64 L HN 0.386 nan 8.230 nan 0.000 0.433 65 E N -0.871 119.311 120.200 -0.029 0.000 2.106 65 E HA -0.285 4.065 4.350 0.000 0.000 0.192 65 E C 2.026 178.573 176.600 -0.087 0.000 0.984 65 E CA 1.039 57.413 56.400 -0.042 0.000 0.806 65 E CB -0.033 29.654 29.700 -0.023 0.000 0.750 65 E HN 0.554 nan 8.360 nan 0.000 0.458 66 E N 0.751 120.876 120.200 -0.125 0.000 2.110 66 E HA -0.210 4.140 4.350 0.000 0.000 0.193 66 E C 1.999 178.464 176.600 -0.224 0.000 0.988 66 E CA 1.285 57.586 56.400 -0.166 0.000 0.804 66 E CB -0.149 29.426 29.700 -0.208 0.000 0.745 66 E HN 0.065 nan 8.360 nan 0.000 0.458 67 R N 0.422 120.729 120.500 -0.322 0.000 2.073 67 R HA 0.058 4.398 4.340 0.000 0.000 0.234 67 R C 2.093 178.133 176.300 -0.435 0.000 1.134 67 R CA 1.864 57.677 56.100 -0.478 0.000 0.952 67 R CB -1.044 28.798 30.300 -0.763 0.000 0.850 67 R HN 0.185 nan 8.270 nan 0.000 0.433 68 A N 0.223 122.869 122.820 -0.289 0.000 1.933 68 A HA -0.018 4.302 4.320 0.000 0.000 0.218 68 A C 2.354 179.936 177.584 -0.005 0.000 1.175 68 A CA 1.761 53.773 52.037 -0.042 0.000 0.628 68 A CB -0.972 18.064 19.000 0.060 0.000 0.814 68 A HN 0.499 nan 8.150 nan 0.000 0.444 69 A N -0.665 122.124 122.820 -0.052 0.000 1.898 69 A HA -0.176 4.144 4.320 0.000 0.000 0.216 69 A C 2.079 179.647 177.584 -0.026 0.000 1.181 69 A CA 1.538 53.558 52.037 -0.029 0.000 0.620 69 A CB -0.507 18.466 19.000 -0.045 0.000 0.819 69 A HN 0.640 nan 8.150 nan 0.000 0.442 70 Q N -0.504 119.260 119.800 -0.061 0.000 2.224 70 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 70 Q C -0.054 175.951 176.000 0.008 0.000 0.970 70 Q CA 1.049 56.825 55.803 -0.045 0.000 0.865 70 Q CB 0.082 28.767 28.738 -0.089 0.000 0.922 70 Q HN 0.694 nan 8.270 nan 0.000 0.445 71 E N -0.338 119.890 120.200 0.047 0.000 3.303 71 E HA 0.114 4.464 4.350 0.000 0.000 0.215 71 E C -2.187 174.523 176.600 0.185 0.000 1.181 71 E CA -1.497 54.992 56.400 0.148 0.000 0.998 71 E CB 1.225 31.095 29.700 0.283 0.000 1.312 71 E HN 0.051 nan 8.360 nan 0.000 0.412 72 P HA -0.251 nan 4.420 nan 0.000 0.216 72 P C 1.329 178.687 177.300 0.098 0.000 1.150 72 P CA 1.064 64.222 63.100 0.096 0.000 0.837 72 P CB 0.218 31.952 31.700 0.057 0.000 0.786 73 E N 0.444 120.698 120.200 0.090 0.000 2.463 73 E HA -0.184 4.166 4.350 0.000 0.000 0.201 73 E C 0.297 176.937 176.600 0.067 0.000 1.045 73 E CA 1.003 57.444 56.400 0.068 0.000 0.872 73 E CB -0.562 29.172 29.700 0.057 0.000 0.797 73 E HN 0.228 nan 8.360 nan 0.000 0.538 74 E N 2.116 122.380 120.200 0.107 0.000 2.101 74 E HA 0.166 4.516 4.350 0.000 0.000 0.260 74 E C -1.824 174.802 176.600 0.043 0.000 0.897 74 E CA -2.837 53.592 56.400 0.047 0.000 0.744 74 E CB 1.468 31.180 29.700 0.020 0.000 1.140 74 E HN -0.164 nan 8.360 nan 0.000 0.419 75 P HA -0.205 nan 4.420 nan 0.000 0.219 75 P C 1.029 178.326 177.300 -0.004 0.000 1.146 75 P CA 0.828 63.941 63.100 0.022 0.000 0.808 75 P CB 0.035 31.743 31.700 0.013 0.000 0.779 76 Y N -0.078 120.108 120.300 -0.190 0.000 2.193 76 Y HA -0.197 4.353 4.550 0.000 0.000 0.285 76 Y C 2.315 178.112 175.900 -0.172 0.000 1.166 76 Y CA 1.556 59.496 58.100 -0.266 0.000 1.181 76 Y CB -1.135 37.031 38.460 -0.490 0.000 0.976 76 Y HN -0.117 nan 8.280 nan 0.000 0.520 77 W N 0.041 121.318 121.300 -0.039 0.000 2.388 77 W HA -0.120 4.540 4.660 0.000 0.000 0.294 77 W C 2.421 178.861 176.519 -0.132 0.000 1.212 77 W CA 0.895 58.182 57.345 -0.098 0.000 1.271 77 W CB -0.178 29.293 29.460 0.018 0.000 1.126 77 W HN -0.127 nan 8.180 nan 0.000 0.535 78 R N -0.163 120.415 120.500 0.130 0.000 2.153 78 R HA 0.023 4.363 4.340 0.000 0.000 0.218 78 R C 2.522 178.810 176.300 -0.020 0.000 1.072 78 R CA 1.125 57.259 56.100 0.056 0.000 0.990 78 R CB -0.884 29.450 30.300 0.055 0.000 0.889 78 R HN 0.208 nan 8.270 nan 0.000 0.452 79 G N 1.197 109.944 108.800 -0.088 0.000 2.403 79 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 79 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 79 G C 1.301 176.102 174.900 -0.165 0.000 1.154 79 G CA 0.173 45.201 45.100 -0.120 0.000 0.784 79 G HN 0.164 nan 8.290 nan 0.000 0.538 80 L N 0.027 121.086 121.223 -0.274 0.000 2.217 80 L HA 0.233 4.574 4.340 0.000 0.000 0.211 80 L C 2.343 179.169 176.870 -0.074 0.000 1.107 80 L CA 1.024 55.723 54.840 -0.234 0.000 0.783 80 L CB -0.364 41.483 42.059 -0.354 0.000 0.919 80 L HN 0.146 nan 8.230 nan 0.000 0.442 81 L N -0.813 120.393 121.223 -0.030 0.000 2.027 81 L HA -0.138 4.202 4.340 0.000 0.000 0.206 81 L C 2.307 179.171 176.870 -0.009 0.000 1.074 81 L CA 1.775 56.616 54.840 0.002 0.000 0.745 81 L CB -0.687 41.386 42.059 0.022 0.000 0.898 81 L HN 0.261 nan 8.230 nan 0.000 0.433 82 L N -0.823 120.390 121.223 -0.018 0.000 2.012 82 L HA -0.240 4.100 4.340 0.000 0.000 0.210 82 L C 2.652 179.513 176.870 -0.016 0.000 1.073 82 L CA 1.373 56.204 54.840 -0.015 0.000 0.748 82 L CB -0.966 41.083 42.059 -0.017 0.000 0.891 82 L HN 0.387 nan 8.230 nan 0.000 0.431 83 A N -0.176 122.628 122.820 -0.027 0.000 1.865 83 A HA -0.181 4.139 4.320 0.000 0.000 0.217 83 A C 2.284 179.863 177.584 -0.009 0.000 1.191 83 A CA 2.125 54.150 52.037 -0.020 0.000 0.623 83 A CB -0.966 18.016 19.000 -0.030 0.000 0.826 83 A HN 0.212 nan 8.150 nan 0.000 0.444 84 V N 0.172 120.080 119.914 -0.009 0.000 2.343 84 V HA -0.273 3.847 4.120 0.000 0.000 0.247 84 V C 2.365 178.460 176.094 0.001 0.000 1.051 84 V CA 2.274 64.574 62.300 0.001 0.000 1.036 84 V CB -1.006 30.820 31.823 0.006 0.000 0.654 84 V HN 0.631 nan 8.190 nan 0.000 0.451 85 E N 0.441 120.641 120.200 -0.000 0.000 2.153 85 E HA -0.033 4.317 4.350 0.000 0.000 0.194 85 E C 1.378 177.978 176.600 0.000 0.000 0.988 85 E CA 0.804 57.205 56.400 0.001 0.000 0.811 85 E CB -0.173 29.527 29.700 0.000 0.000 0.746 85 E HN 0.666 nan 8.360 nan 0.000 0.466 89 G N 1.341 110.142 108.800 0.001 0.000 2.403 89 G HA2 -0.183 3.778 3.960 0.000 0.000 0.216 89 G HA3 -0.183 3.778 3.960 0.000 0.000 0.216 89 G C 1.537 176.438 174.900 0.002 0.000 1.154 89 G CA 0.705 45.806 45.100 0.001 0.000 0.784 89 G HN 0.064 nan 8.290 nan 0.000 0.538 90 R N -0.663 119.838 120.500 0.002 0.000 2.115 90 R HA 0.083 4.423 4.340 0.000 0.000 0.226 90 R C 2.369 178.670 176.300 0.002 0.000 1.100 90 R CA 0.668 56.770 56.100 0.003 0.000 0.980 90 R CB -0.398 29.904 30.300 0.003 0.000 0.875 90 R HN 0.348 nan 8.270 nan 0.000 0.445 91 L N 1.746 122.969 121.223 0.000 0.000 2.027 91 L HA -0.129 4.211 4.340 0.000 0.000 0.206 91 L C 1.748 178.617 176.870 -0.002 0.000 1.074 91 L CA 1.832 56.671 54.840 -0.002 0.000 0.745 91 L CB -0.243 41.814 42.059 -0.003 0.000 0.898 91 L HN -0.066 nan 8.230 nan 0.000 0.433 92 K N -0.439 119.960 120.400 -0.002 0.000 2.063 92 K HA -0.125 4.195 4.320 0.000 0.000 0.208 92 K C 2.065 178.666 176.600 0.000 0.000 1.048 92 K CA 1.443 57.729 56.287 -0.002 0.000 0.928 92 K CB -0.467 32.033 32.500 -0.001 0.000 0.713 92 K HN 0.464 nan 8.250 nan 0.000 0.442 93 A N 1.207 124.029 122.820 0.002 0.000 1.972 93 A HA -0.132 4.188 4.320 0.000 0.000 0.219 93 A C 2.075 179.662 177.584 0.005 0.000 1.169 93 A CA 1.044 53.084 52.037 0.004 0.000 0.635 93 A CB -0.389 18.614 19.000 0.005 0.000 0.810 93 A HN 0.222 nan 8.150 nan 0.000 0.446 94 L N -0.438 120.787 121.223 0.003 0.000 2.044 94 L HA -0.048 4.292 4.340 0.000 0.000 0.205 94 L C 2.426 179.297 176.870 0.002 0.000 1.075 94 L CA 1.947 56.789 54.840 0.003 0.000 0.747 94 L CB -0.548 41.511 42.059 0.000 0.000 0.903 94 L HN 0.363 nan 8.230 nan 0.000 0.435 95 R N -0.131 120.368 120.500 -0.003 0.000 2.096 95 R HA -0.106 4.234 4.340 0.000 0.000 0.235 95 R C 2.008 178.307 176.300 -0.001 0.000 1.127 95 R CA 1.400 57.495 56.100 -0.008 0.000 0.968 95 R CB -0.470 29.822 30.300 -0.014 0.000 0.861 95 R HN 0.504 nan 8.270 nan 0.000 0.440 96 A N 0.467 123.290 122.820 0.004 0.000 2.019 96 A HA -0.163 4.157 4.320 0.000 0.000 0.219 96 A C 1.974 179.570 177.584 0.021 0.000 1.164 96 A CA 1.546 53.591 52.037 0.012 0.000 0.644 96 A CB -0.311 18.696 19.000 0.011 0.000 0.805 96 A HN 0.378 nan 8.150 nan 0.000 0.449 97 E N 0.145 120.355 120.200 0.018 0.000 2.047 97 E HA -0.015 4.335 4.350 0.000 0.000 0.191 97 E C 2.134 178.753 176.600 0.033 0.000 0.987 97 E CA 1.416 57.829 56.400 0.023 0.000 0.799 97 E CB -0.416 29.294 29.700 0.016 0.000 0.752 97 E HN 0.475 nan 8.360 nan 0.000 0.449 98 A N 1.024 123.860 122.820 0.026 0.000 1.877 98 A HA -0.204 4.116 4.320 0.000 0.000 0.216 98 A C 2.054 179.679 177.584 0.068 0.000 1.186 98 A CA 1.687 53.745 52.037 0.035 0.000 0.620 98 A CB -0.628 18.375 19.000 0.005 0.000 0.822 98 A HN 0.203 nan 8.150 nan 0.000 0.443 99 E N -0.026 120.203 120.200 0.049 0.000 2.070 99 E HA -0.218 4.133 4.350 0.000 0.000 0.197 99 E C 2.363 179.054 176.600 0.152 0.000 1.004 99 E CA 1.410 57.863 56.400 0.089 0.000 0.805 99 E CB -0.616 29.113 29.700 0.048 0.000 0.744 99 E HN 0.587 nan 8.360 nan 0.000 0.451 100 A N 1.343 124.218 122.820 0.092 0.000 1.873 100 A HA -0.154 4.166 4.320 0.000 0.000 0.215 100 A C 2.258 179.887 177.584 0.076 0.000 1.186 100 A CA 1.362 53.444 52.037 0.075 0.000 0.616 100 A CB -0.634 18.394 19.000 0.046 0.000 0.823 100 A HN 0.251 nan 8.150 nan 0.000 0.442 101 L N -1.347 119.924 121.223 0.079 0.000 2.042 101 L HA -0.180 4.160 4.340 0.000 0.000 0.210 101 L C 2.271 179.197 176.870 0.093 0.000 1.076 101 L CA 2.530 57.412 54.840 0.069 0.000 0.749 101 L CB -1.129 40.969 42.059 0.064 0.000 0.893 101 L HN 0.523 nan 8.230 nan 0.000 0.432 102 Y N 0.307 120.609 120.300 0.003 0.000 2.165 102 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 102 Y C 2.518 178.421 175.900 0.004 0.000 1.155 102 Y CA 2.344 60.445 58.100 0.001 0.000 1.164 102 Y CB -0.277 38.182 38.460 -0.001 0.000 0.978 102 Y HN 0.435 nan 8.280 nan 0.000 0.513 103 Q N -0.592 119.198 119.800 -0.017 0.000 2.083 103 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 103 Q C 1.584 177.524 176.000 -0.099 0.000 0.969 103 Q CA 1.335 57.070 55.803 -0.113 0.000 0.838 103 Q CB -0.082 28.664 28.738 0.014 0.000 0.900 103 Q HN 0.471 nan 8.270 nan 0.000 0.436 104 D N 0.769 121.146 120.400 -0.039 0.000 2.310 104 D HA -0.075 4.565 4.640 0.000 0.000 0.212 104 D C 1.791 178.072 176.300 -0.032 0.000 0.965 104 D CA 0.652 54.638 54.000 -0.023 0.000 0.879 104 D CB 0.023 40.824 40.800 0.002 0.000 0.921 104 D HN 0.199 nan 8.370 nan 0.000 0.510 105 L N 0.340 121.525 121.223 -0.064 0.000 2.056 105 L HA -0.162 4.178 4.340 0.000 0.000 0.207 105 L C 2.113 178.951 176.870 -0.054 0.000 1.078 105 L CA 1.141 55.947 54.840 -0.057 0.000 0.749 105 L CB -0.194 41.816 42.059 -0.081 0.000 0.901 105 L HN -0.053 nan 8.230 nan 0.000 0.433 106 D N -0.041 120.287 120.400 -0.119 0.000 2.123 106 D HA -0.142 4.498 4.640 0.000 0.000 0.200 106 D C 2.144 178.457 176.300 0.022 0.000 0.976 106 D CA 1.256 55.212 54.000 -0.072 0.000 0.831 106 D CB 0.179 40.878 40.800 -0.168 0.000 0.974 106 D HN 0.206 nan 8.370 nan 0.000 0.469 107 A N 0.149 122.962 122.820 -0.011 0.000 1.902 107 A HA -0.074 4.246 4.320 0.000 0.000 0.217 107 A C 2.147 179.746 177.584 0.026 0.000 1.181 107 A CA 1.285 53.326 52.037 0.006 0.000 0.623 107 A CB -0.919 18.079 19.000 -0.004 0.000 0.818 107 A HN 0.386 nan 8.150 nan 0.000 0.443 108 L N -0.613 120.628 121.223 0.031 0.000 2.131 108 L HA -0.154 4.186 4.340 0.000 0.000 0.210 108 L C 2.263 179.175 176.870 0.070 0.000 1.092 108 L CA 2.701 57.566 54.840 0.042 0.000 0.759 108 L CB -0.856 41.223 42.059 0.032 0.000 0.903 108 L HN 0.655 nan 8.230 nan 0.000 0.435 109 H N -0.857 118.206 119.070 -0.011 0.000 2.321 109 H HA -0.063 4.493 4.556 0.000 0.000 0.300 109 H C 2.069 177.414 175.328 0.029 0.000 1.087 109 H CA 1.885 57.933 56.048 -0.001 0.000 1.319 109 H CB -0.635 29.108 29.762 -0.032 0.000 1.379 109 H HN 0.332 nan 8.280 nan 0.000 0.501 110 G N 0.616 109.332 108.800 -0.140 0.000 2.418 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 110 G C 1.740 176.617 174.900 -0.038 0.000 1.158 110 G CA 0.566 45.563 45.100 -0.170 0.000 0.771 110 G HN 0.262 nan 8.290 nan 0.000 0.545 111 R N -0.221 120.282 120.500 0.006 0.000 2.081 111 R HA 0.020 4.360 4.340 0.000 0.000 0.235 111 R C 2.465 178.819 176.300 0.090 0.000 1.131 111 R CA 0.718 56.846 56.100 0.047 0.000 0.960 111 R CB -1.281 29.048 30.300 0.048 0.000 0.856 111 R HN 0.427 nan 8.270 nan 0.000 0.436 112 L N 1.034 122.306 121.223 0.083 0.000 2.017 112 L HA -0.185 4.155 4.340 0.000 0.000 0.208 112 L C 2.563 179.531 176.870 0.162 0.000 1.073 112 L CA 1.981 56.903 54.840 0.136 0.000 0.745 112 L CB -0.920 41.176 42.059 0.062 0.000 0.894 112 L HN 0.315 nan 8.230 nan 0.000 0.432 113 H N -0.093 118.950 119.070 -0.046 0.000 2.387 113 H HA -0.200 4.356 4.556 0.000 0.000 0.299 113 H C 2.288 177.606 175.328 -0.016 0.000 1.090 113 H CA 1.987 58.002 56.048 -0.054 0.000 1.332 113 H CB 0.066 29.713 29.762 -0.191 0.000 1.386 113 H HN 0.397 nan 8.280 nan 0.000 0.516 114 R N 0.007 120.538 120.500 0.051 0.000 2.153 114 R HA 0.060 4.401 4.340 0.000 0.000 0.218 114 R C 2.246 178.499 176.300 -0.079 0.000 1.072 114 R CA 0.603 56.689 56.100 -0.023 0.000 0.990 114 R CB 0.163 30.509 30.300 0.076 0.000 0.889 114 R HN 0.325 nan 8.270 nan 0.000 0.452 115 L N -0.900 120.310 121.223 -0.023 0.000 2.354 115 L HA 0.196 4.537 4.340 0.000 0.000 0.212 115 L C -0.024 176.611 176.870 -0.392 0.000 1.091 115 L CA 0.238 54.992 54.840 -0.143 0.000 0.828 115 L CB 0.389 42.443 42.059 -0.009 0.000 0.973 115 L HN 0.036 nan 8.230 nan 0.000 0.461 116 F N 0.102 120.002 119.950 -0.082 0.000 2.531 116 F HA 0.394 4.921 4.527 0.000 0.000 0.333 116 F C -1.906 173.823 175.800 -0.118 0.000 1.292 116 F CA -2.309 55.645 58.000 -0.075 0.000 1.184 116 F CB -0.318 38.657 39.000 -0.042 0.000 1.426 116 F HN -0.193 nan 8.300 nan 0.000 0.559 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 117 P CB 0.000 31.606 31.700 -0.156 0.000 0.726