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 1uwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIIFIEHNG TRHEVEAKPG LTVMEAARDN GVPGIDADCG GACACSTCHA DATA SEQUENCE YVDPAWVDKL PKALPTETDM IDFAYEPNPA TSRLTCQIKV TSLLDGLVVH DATA SEQUENCE LPEKQI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 K N 2.903 123.274 120.400 -0.049 0.000 2.258 2 K HA 0.578 4.836 4.320 -0.104 0.000 0.284 2 K C -0.685 175.832 176.600 -0.138 0.000 1.051 2 K CA -0.441 55.811 56.287 -0.059 0.000 0.923 2 K CB 0.366 32.842 32.500 -0.040 0.000 1.046 2 K HN 0.550 nan 8.250 nan 0.000 0.474 3 I N 6.357 126.853 120.570 -0.123 0.000 2.404 3 I HA 0.316 4.423 4.170 -0.104 0.000 0.293 3 I C 0.004 175.952 176.117 -0.283 0.000 0.992 3 I CA -0.817 60.309 61.300 -0.291 0.000 1.149 3 I CB 1.323 39.166 38.000 -0.261 0.000 1.315 3 I HN 0.601 nan 8.210 nan 0.000 0.446 4 I N 6.092 126.392 120.570 -0.449 0.000 2.354 4 I HA 0.354 4.462 4.170 -0.104 0.000 0.292 4 I C -0.860 174.980 176.117 -0.461 0.000 0.989 4 I CA -0.374 60.754 61.300 -0.287 0.000 1.188 4 I CB 1.062 38.932 38.000 -0.218 0.000 1.342 4 I HN 0.260 nan 8.210 nan 0.000 0.457 5 F N 6.729 126.643 119.950 -0.060 0.000 2.467 5 F HA 0.564 5.063 4.527 -0.047 0.000 0.336 5 F C -0.033 175.777 175.800 0.016 0.000 1.123 5 F CA -0.551 57.426 58.000 -0.039 0.000 0.964 5 F CB 1.356 40.356 39.000 0.000 0.000 1.136 5 F HN 0.171 nan 8.300 nan 0.000 0.447 6 I N 3.227 123.866 120.570 0.114 0.000 2.382 6 I HA 0.262 4.370 4.170 -0.104 0.000 0.286 6 I C -0.120 176.127 176.117 0.217 0.000 1.002 6 I CA -0.626 60.748 61.300 0.124 0.000 1.135 6 I CB 1.352 39.375 38.000 0.039 0.000 1.288 6 I HN 0.606 nan 8.210 nan 0.000 0.448 7 E N 4.326 124.653 120.200 0.212 0.000 2.410 7 E HA -0.010 4.277 4.350 -0.104 0.000 0.255 7 E C 1.000 177.703 176.600 0.171 0.000 1.194 7 E CA -0.282 56.244 56.400 0.210 0.000 0.955 7 E CB 0.544 30.344 29.700 0.166 0.000 0.988 7 E HN 0.627 nan 8.360 nan 0.000 0.461 8 H N 1.644 120.805 119.070 0.153 0.000 2.422 8 H HA -0.138 4.351 4.556 -0.111 0.000 0.298 8 H C 1.107 176.497 175.328 0.103 0.000 1.098 8 H CA 1.851 57.984 56.048 0.142 0.000 1.315 8 H CB -0.248 29.596 29.762 0.137 0.000 1.382 8 H HN 0.532 nan 8.280 nan 0.000 0.523 9 N N 0.274 118.554 118.700 -0.701 0.000 2.515 9 N HA 0.053 4.730 4.740 -0.104 0.000 0.185 9 N C 1.494 176.916 175.510 -0.146 0.000 1.109 9 N CA 1.086 53.887 53.050 -0.415 0.000 0.903 9 N CB -0.057 38.163 38.487 -0.444 0.000 0.969 9 N HN 0.571 nan 8.380 nan 0.000 0.450 10 G N -1.766 106.992 108.800 -0.069 0.000 2.163 10 G HA2 -0.242 3.656 3.960 -0.104 0.000 0.213 10 G HA3 -0.242 3.656 3.960 -0.104 0.000 0.213 10 G C -0.125 174.763 174.900 -0.020 0.000 0.991 10 G CA 0.158 45.257 45.100 -0.002 0.000 0.653 10 G HN 0.414 nan 8.290 nan 0.000 0.518 11 T N 1.346 115.871 114.554 -0.048 0.000 2.834 11 T HA 0.407 4.695 4.350 -0.104 0.000 0.298 11 T C 0.589 175.194 174.700 -0.158 0.000 0.966 11 T CA 0.097 62.132 62.100 -0.109 0.000 1.141 11 T CB 1.166 69.974 68.868 -0.101 0.000 0.905 11 T HN 0.443 nan 8.240 nan 0.000 0.535 12 R N 2.935 123.302 120.500 -0.221 0.000 2.254 12 R HA 0.229 4.506 4.340 -0.104 0.000 0.318 12 R C -0.643 175.457 176.300 -0.333 0.000 1.031 12 R CA -0.537 55.456 56.100 -0.178 0.000 0.905 12 R CB 0.378 30.626 30.300 -0.087 0.000 1.050 12 R HN 0.696 nan 8.270 nan 0.000 0.456 13 H N 2.959 122.070 119.070 0.067 0.000 2.538 13 H HA 0.303 4.816 4.556 -0.072 0.000 0.353 13 H C -0.723 174.678 175.328 0.121 0.000 1.109 13 H CA -0.646 55.451 56.048 0.081 0.000 1.192 13 H CB 2.085 31.894 29.762 0.078 0.000 1.555 13 H HN 0.584 nan 8.280 nan 0.000 0.518 14 E N 1.812 122.128 120.200 0.193 0.000 2.248 14 E HA 0.538 4.826 4.350 -0.104 0.000 0.267 14 E C -0.945 175.738 176.600 0.139 0.000 0.877 14 E CA -0.870 55.612 56.400 0.137 0.000 0.759 14 E CB 3.165 32.900 29.700 0.058 0.000 1.182 14 E HN 0.128 nan 8.360 nan 0.000 0.418 15 V N 1.881 121.882 119.914 0.145 0.000 2.925 15 V HA 0.261 4.319 4.120 -0.104 0.000 0.311 15 V C -0.892 175.243 176.094 0.067 0.000 1.104 15 V CA -0.869 61.502 62.300 0.117 0.000 0.954 15 V CB 2.230 34.166 31.823 0.189 0.000 1.022 15 V HN 0.622 nan 8.190 nan 0.000 0.427 16 E N 2.827 123.052 120.200 0.042 0.000 2.035 16 E HA 0.656 4.944 4.350 -0.104 0.000 0.271 16 E C -0.328 176.286 176.600 0.022 0.000 0.953 16 E CA -0.154 56.260 56.400 0.022 0.000 0.777 16 E CB 1.125 30.835 29.700 0.016 0.000 1.104 16 E HN 0.882 nan 8.360 nan 0.000 0.408 17 A N 4.859 127.691 122.820 0.019 0.000 2.305 17 A HA 0.466 4.723 4.320 -0.104 0.000 0.322 17 A C -0.263 177.326 177.584 0.007 0.000 1.187 17 A CA -0.766 51.282 52.037 0.018 0.000 0.825 17 A CB 0.615 19.631 19.000 0.027 0.000 1.164 17 A HN 0.562 nan 8.150 nan 0.000 0.498 18 K N 2.656 123.061 120.400 0.008 0.000 2.322 18 K HA 0.332 4.590 4.320 -0.104 0.000 0.283 18 K C -2.553 174.050 176.600 0.005 0.000 1.042 18 K CA -1.737 54.554 56.287 0.006 0.000 0.958 18 K CB 0.438 32.941 32.500 0.005 0.000 0.984 18 K HN 0.349 nan 8.250 nan 0.000 0.473 19 P HA -0.082 nan 4.420 nan 0.000 0.264 19 P C 0.295 177.599 177.300 0.006 0.000 1.179 19 P CA 1.042 64.145 63.100 0.005 0.000 0.763 19 P CB 0.617 32.321 31.700 0.007 0.000 0.806 20 G N 1.107 109.911 108.800 0.006 0.000 2.284 20 G HA2 -0.197 3.701 3.960 -0.104 0.000 0.216 20 G HA3 -0.197 3.701 3.960 -0.104 0.000 0.216 20 G C 0.057 174.961 174.900 0.007 0.000 1.009 20 G CA -0.401 44.703 45.100 0.006 0.000 0.625 20 G HN 0.446 nan 8.290 nan 0.000 0.501 21 L N 1.999 123.226 121.223 0.007 0.000 2.466 21 L HA 0.542 4.820 4.340 -0.104 0.000 0.257 21 L C 1.565 178.443 176.870 0.012 0.000 1.189 21 L CA 0.253 55.098 54.840 0.009 0.000 0.813 21 L CB 0.784 42.849 42.059 0.011 0.000 1.118 21 L HN 0.487 nan 8.230 nan 0.000 0.471 22 T N -2.431 112.133 114.554 0.016 0.000 2.927 22 T HA 0.275 4.563 4.350 -0.104 0.000 0.281 22 T C 1.044 175.768 174.700 0.041 0.000 0.998 22 T CA -0.914 61.199 62.100 0.022 0.000 1.019 22 T CB 1.653 70.533 68.868 0.020 0.000 1.061 22 T HN 0.231 nan 8.240 nan 0.000 0.518 23 V N 1.499 121.442 119.914 0.048 0.000 2.490 23 V HA -0.147 3.911 4.120 -0.104 0.000 0.250 23 V C 2.627 178.815 176.094 0.156 0.000 1.061 23 V CA 2.155 64.516 62.300 0.101 0.000 1.064 23 V CB -0.962 30.894 31.823 0.055 0.000 0.670 23 V HN 0.958 nan 8.190 nan 0.000 0.461 24 M N -0.051 119.600 119.600 0.084 0.000 2.117 24 M HA -0.211 4.207 4.480 -0.104 0.000 0.262 24 M C 2.206 178.510 176.300 0.006 0.000 1.065 24 M CA 1.954 57.282 55.300 0.046 0.000 1.114 24 M CB -0.184 32.429 32.600 0.022 0.000 1.361 24 M HN 0.383 nan 8.290 nan 0.000 0.408 25 E N 0.369 120.576 120.200 0.013 0.000 2.110 25 E HA -0.177 4.111 4.350 -0.104 0.000 0.193 25 E C 2.008 178.602 176.600 -0.010 0.000 0.988 25 E CA 1.211 57.606 56.400 -0.007 0.000 0.804 25 E CB -0.288 29.413 29.700 0.001 0.000 0.745 25 E HN 0.670 nan 8.360 nan 0.000 0.458 26 A N 1.573 124.416 122.820 0.039 0.000 1.908 26 A HA -0.148 4.110 4.320 -0.104 0.000 0.218 26 A C 2.367 179.929 177.584 -0.037 0.000 1.181 26 A CA 1.864 53.944 52.037 0.070 0.000 0.627 26 A CB -0.537 18.578 19.000 0.192 0.000 0.818 26 A HN 0.302 nan 8.150 nan 0.000 0.445 27 A N -0.782 121.933 122.820 -0.175 0.000 1.874 27 A HA -0.005 4.253 4.320 -0.104 0.000 0.214 27 A C 2.244 179.630 177.584 -0.330 0.000 1.189 27 A CA 1.345 53.029 52.037 -0.587 0.000 0.615 27 A CB -0.452 18.021 19.000 -0.878 0.000 0.830 27 A HN 0.517 nan 8.150 nan 0.000 0.443 28 R N -0.044 120.340 120.500 -0.194 0.000 2.070 28 R HA -0.170 4.107 4.340 -0.104 0.000 0.233 28 R C 1.109 177.341 176.300 -0.114 0.000 1.137 28 R CA 1.972 57.989 56.100 -0.139 0.000 0.945 28 R CB -0.416 29.831 30.300 -0.087 0.000 0.845 28 R HN 0.370 nan 8.270 nan 0.000 0.430 29 D N 0.196 120.544 120.400 -0.086 0.000 2.351 29 D HA -0.092 4.486 4.640 -0.104 0.000 0.216 29 D C 0.497 176.754 176.300 -0.071 0.000 0.968 29 D CA 0.838 54.800 54.000 -0.063 0.000 0.899 29 D CB -0.106 40.671 40.800 -0.039 0.000 0.907 29 D HN 0.268 nan 8.370 nan 0.000 0.514 30 N N -0.467 118.170 118.700 -0.105 0.000 2.234 30 N HA 0.148 4.825 4.740 -0.104 0.000 0.227 30 N C 0.828 176.258 175.510 -0.134 0.000 1.151 30 N CA 0.329 53.318 53.050 -0.100 0.000 0.865 30 N CB 1.325 39.761 38.487 -0.085 0.000 1.066 30 N HN 0.081 nan 8.380 nan 0.000 0.515 31 G N 0.871 109.580 108.800 -0.152 0.000 2.249 31 G HA2 -0.268 3.629 3.960 -0.104 0.000 0.273 31 G HA3 -0.268 3.629 3.960 -0.104 0.000 0.273 31 G C 0.050 174.796 174.900 -0.256 0.000 1.036 31 G CA 0.142 45.143 45.100 -0.164 0.000 0.824 31 G HN 0.176 nan 8.290 nan 0.000 0.504 32 V N 1.123 120.815 119.914 -0.369 0.000 2.508 32 V HA 0.335 4.393 4.120 -0.104 0.000 0.281 32 V C -1.040 174.792 176.094 -0.436 0.000 1.041 32 V CA -1.102 60.862 62.300 -0.559 0.000 1.016 32 V CB 1.149 32.477 31.823 -0.826 0.000 0.984 32 V HN 0.211 nan 8.190 nan 0.000 0.478 33 P HA 0.477 nan 4.420 nan 0.000 0.274 33 P C 0.880 178.089 177.300 -0.153 0.000 1.231 33 P CA 0.626 63.595 63.100 -0.219 0.000 0.790 33 P CB 1.080 32.693 31.700 -0.144 0.000 0.951 34 G N 0.921 109.667 108.800 -0.089 0.000 2.238 34 G HA2 -0.148 3.750 3.960 -0.104 0.000 0.217 34 G HA3 -0.148 3.750 3.960 -0.104 0.000 0.217 34 G C -0.115 174.750 174.900 -0.058 0.000 0.996 34 G CA -0.506 44.566 45.100 -0.046 0.000 0.632 34 G HN 0.451 nan 8.290 nan 0.000 0.503 35 I N 2.037 122.552 120.570 -0.092 0.000 2.355 35 I HA 0.374 4.482 4.170 -0.104 0.000 0.288 35 I C 0.134 176.209 176.117 -0.069 0.000 0.999 35 I CA -0.518 60.736 61.300 -0.075 0.000 1.163 35 I CB 1.473 39.407 38.000 -0.109 0.000 1.316 35 I HN -0.058 nan 8.210 nan 0.000 0.454 36 D N 5.095 125.469 120.400 -0.042 0.000 2.201 36 D HA 0.053 4.630 4.640 -0.104 0.000 0.209 36 D C 1.371 177.650 176.300 -0.034 0.000 0.961 36 D CA 1.028 55.005 54.000 -0.039 0.000 0.861 36 D CB 0.359 41.144 40.800 -0.026 0.000 0.997 36 D HN 0.667 nan 8.370 nan 0.000 0.486 37 A N 1.480 124.286 122.820 -0.023 0.000 2.822 37 A HA -0.232 4.026 4.320 -0.104 0.000 0.287 37 A C 1.027 178.599 177.584 -0.019 0.000 1.479 37 A CA 1.051 53.077 52.037 -0.019 0.000 0.779 37 A CB -1.760 17.222 19.000 -0.030 0.000 1.022 37 A HN 0.166 nan 8.150 nan 0.000 0.532 38 D N -0.323 120.068 120.400 -0.016 0.000 2.116 38 D HA -0.202 4.376 4.640 -0.104 0.000 0.193 38 D C 2.127 178.416 176.300 -0.018 0.000 0.998 38 D CA 1.953 55.943 54.000 -0.017 0.000 0.836 38 D CB -0.814 39.977 40.800 -0.014 0.000 0.951 38 D HN 1.287 nan 8.370 nan 0.000 0.449 39 C N -0.024 119.266 119.300 -0.017 0.000 2.539 39 C HA 0.485 4.883 4.460 -0.104 0.000 0.271 39 C C 1.790 176.770 174.990 -0.017 0.000 1.412 39 C CA 0.222 59.228 59.018 -0.020 0.000 1.729 39 C CB -0.947 26.778 27.740 -0.024 0.000 1.739 39 C HN 0.434 nan 8.230 nan 0.000 0.570 40 G N 0.257 109.047 108.800 -0.016 0.000 2.176 40 G HA2 0.262 4.160 3.960 -0.104 0.000 0.252 40 G HA3 0.262 4.160 3.960 -0.104 0.000 0.252 40 G C 0.966 175.858 174.900 -0.012 0.000 1.024 40 G CA 0.557 45.648 45.100 -0.015 0.000 0.755 40 G HN 2.314 nan 8.290 nan 0.000 0.507 41 G N -2.034 106.760 108.800 -0.009 0.000 2.165 41 G HA2 0.188 4.086 3.960 -0.104 0.000 0.226 41 G HA3 0.188 4.086 3.960 -0.104 0.000 0.226 41 G C 0.910 175.805 174.900 -0.007 0.000 1.035 41 G CA 1.028 46.125 45.100 -0.005 0.000 0.744 41 G HN 2.131 nan 8.290 nan 0.000 0.501 42 A N -1.350 121.462 122.820 -0.013 0.000 2.348 42 A HA 0.532 4.789 4.320 -0.104 0.000 0.224 42 A C 1.958 179.530 177.584 -0.021 0.000 1.227 42 A CA 1.157 53.184 52.037 -0.016 0.000 0.885 42 A CB -0.386 18.602 19.000 -0.021 0.000 0.933 42 A HN 2.154 nan 8.150 nan 0.000 0.506 43 C N -3.317 115.972 119.300 -0.018 0.000 4.497 43 C HA -0.249 4.149 4.460 -0.104 0.000 0.268 43 C C 2.044 177.006 174.990 -0.046 0.000 1.343 43 C CA 0.583 59.588 59.018 -0.023 0.000 1.742 43 C CB -2.388 25.341 27.740 -0.018 0.000 1.450 43 C HN 0.995 nan 8.230 nan 0.000 0.733 44 A N 0.163 122.953 122.820 -0.049 0.000 2.028 44 A HA 0.067 4.324 4.320 -0.104 0.000 0.213 44 A C 2.326 179.861 177.584 -0.082 0.000 1.486 44 A CA 1.817 53.808 52.037 -0.077 0.000 0.597 44 A CB -1.695 17.266 19.000 -0.065 0.000 1.089 44 A HN 1.946 nan 8.150 nan 0.000 0.489 45 C N 0.237 119.503 119.300 -0.056 0.000 2.399 45 C HA -0.146 4.252 4.460 -0.104 0.000 0.282 45 C C 1.968 176.953 174.990 -0.009 0.000 1.227 45 C CA 1.299 60.296 59.018 -0.034 0.000 1.827 45 C CB -2.178 25.551 27.740 -0.017 0.000 2.068 45 C HN 2.051 nan 8.230 nan 0.000 0.500 46 S N -0.901 114.798 115.700 -0.002 0.000 3.473 46 S HA -0.289 4.119 4.470 -0.104 0.000 0.339 46 S C 0.474 175.109 174.600 0.059 0.000 1.148 46 S CA 1.816 60.033 58.200 0.028 0.000 0.969 46 S CB -3.114 60.108 63.200 0.036 0.000 0.936 46 S HN 1.899 nan 8.310 nan 0.000 0.530 47 T N -2.713 111.867 114.554 0.044 0.000 3.244 47 T HA 0.421 4.709 4.350 -0.104 0.000 0.254 47 T C 1.289 176.015 174.700 0.043 0.000 1.024 47 T CA 0.176 62.305 62.100 0.048 0.000 0.920 47 T CB -0.781 68.099 68.868 0.021 0.000 1.042 47 T HN 1.384 nan 8.240 nan 0.000 0.572 48 C N -0.467 118.868 119.300 0.059 0.000 3.255 48 C HA 0.417 4.814 4.460 -0.104 0.000 0.282 48 C C 0.905 175.946 174.990 0.084 0.000 1.441 48 C CA -1.313 57.734 59.018 0.048 0.000 1.785 48 C CB -2.098 25.662 27.740 0.034 0.000 2.583 48 C HN 0.721 nan 8.230 nan 0.000 0.615 49 H N 1.783 120.840 119.070 -0.021 0.000 2.972 49 H HA 0.442 4.934 4.556 -0.107 0.000 0.343 49 H C 0.077 175.328 175.328 -0.128 0.000 1.054 49 H CA 1.159 57.171 56.048 -0.060 0.000 1.412 49 H CB 0.678 30.408 29.762 -0.053 0.000 1.385 49 H HN 0.754 nan 8.280 nan 0.000 0.600 50 A N 4.534 127.101 122.820 -0.422 0.000 2.601 50 A HA 0.377 4.634 4.320 -0.104 0.000 0.291 50 A C -2.104 175.175 177.584 -0.508 0.000 1.075 50 A CA -0.741 50.952 52.037 -0.573 0.000 0.671 50 A CB 0.966 19.875 19.000 -0.152 0.000 1.277 50 A HN 0.641 nan 8.150 nan 0.000 0.417 51 Y N 0.740 121.014 120.300 -0.043 0.000 2.385 51 Y HA 0.461 4.957 4.550 -0.090 0.000 0.341 51 Y C 0.511 176.477 175.900 0.110 0.000 0.965 51 Y CA -0.839 57.297 58.100 0.061 0.000 1.180 51 Y CB 1.029 39.537 38.460 0.080 0.000 1.139 51 Y HN 0.396 nan 8.280 nan 0.000 0.502 52 V N 3.432 123.478 119.914 0.219 0.000 2.740 52 V HA -0.082 3.976 4.120 -0.104 0.000 0.303 52 V C 0.622 176.865 176.094 0.250 0.000 1.054 52 V CA -0.419 61.977 62.300 0.160 0.000 1.106 52 V CB 0.690 32.596 31.823 0.138 0.000 0.957 52 V HN 0.713 nan 8.190 nan 0.000 0.486 53 D N 5.260 125.814 120.400 0.257 0.000 2.390 53 D HA 0.088 4.666 4.640 -0.104 0.000 0.249 53 D C -1.582 174.886 176.300 0.280 0.000 1.144 53 D CA -1.419 52.786 54.000 0.341 0.000 0.880 53 D CB 1.914 42.934 40.800 0.366 0.000 1.182 53 D HN 0.243 nan 8.370 nan 0.000 0.451 54 P HA -0.218 nan 4.420 nan 0.000 0.218 54 P C 0.887 178.241 177.300 0.090 0.000 1.152 54 P CA 1.880 65.050 63.100 0.117 0.000 0.857 54 P CB 0.124 31.867 31.700 0.071 0.000 0.787 55 A N -2.816 120.058 122.820 0.091 0.000 2.070 55 A HA -0.135 4.122 4.320 -0.104 0.000 0.220 55 A C 1.537 178.991 177.584 -0.217 0.000 1.159 55 A CA 1.212 53.208 52.037 -0.068 0.000 0.656 55 A CB -1.449 17.494 19.000 -0.095 0.000 0.800 55 A HN 0.300 nan 8.150 nan 0.000 0.453 56 W N -1.071 120.240 121.300 0.019 0.000 2.940 56 W HA 0.135 4.738 4.660 -0.094 0.000 0.297 56 W C 1.990 178.518 176.519 0.015 0.000 1.149 56 W CA 0.466 57.816 57.345 0.009 0.000 1.564 56 W CB -0.253 29.203 29.460 -0.006 0.000 1.010 56 W HN 0.133 nan 8.180 nan 0.000 0.578 57 V N -1.166 118.878 119.914 0.217 0.000 2.317 57 V HA -0.329 3.729 4.120 -0.104 0.000 0.251 57 V C 1.516 177.674 176.094 0.107 0.000 1.065 57 V CA 2.466 64.856 62.300 0.150 0.000 1.049 57 V CB -0.822 31.071 31.823 0.117 0.000 0.651 57 V HN 0.071 nan 8.190 nan 0.000 0.450 58 D N 0.140 120.582 120.400 0.069 0.000 2.347 58 D HA -0.029 4.549 4.640 -0.104 0.000 0.215 58 D C 1.978 178.306 176.300 0.047 0.000 0.976 58 D CA 0.949 54.974 54.000 0.042 0.000 0.884 58 D CB -0.086 40.719 40.800 0.009 0.000 0.915 58 D HN 0.601 nan 8.370 nan 0.000 0.526 59 K N 0.020 120.468 120.400 0.080 0.000 2.426 59 K HA 0.161 4.419 4.320 -0.104 0.000 0.193 59 K C 0.799 177.475 176.600 0.128 0.000 1.028 59 K CA 0.058 56.405 56.287 0.100 0.000 1.047 59 K CB 0.887 33.468 32.500 0.135 0.000 0.821 59 K HN 0.079 nan 8.250 nan 0.000 0.513 60 L N 1.636 122.932 121.223 0.122 0.000 2.375 60 L HA 0.329 4.606 4.340 -0.104 0.000 0.268 60 L C -2.174 174.736 176.870 0.068 0.000 1.058 60 L CA -2.356 52.541 54.840 0.097 0.000 0.803 60 L CB 0.558 42.674 42.059 0.095 0.000 1.212 60 L HN -0.190 nan 8.230 nan 0.000 0.451 61 P HA 0.101 nan 4.420 nan 0.000 0.271 61 P C -1.228 176.098 177.300 0.044 0.000 1.218 61 P CA -0.523 62.603 63.100 0.043 0.000 0.780 61 P CB 0.382 32.103 31.700 0.035 0.000 0.901 62 K N 1.165 121.588 120.400 0.038 0.000 2.258 62 K HA 0.544 4.801 4.320 -0.104 0.000 0.264 62 K C -0.139 176.483 176.600 0.037 0.000 1.007 62 K CA -0.754 55.557 56.287 0.039 0.000 0.941 62 K CB 0.384 32.904 32.500 0.034 0.000 0.966 62 K HN 0.364 nan 8.250 nan 0.000 0.480 63 A N 3.570 126.415 122.820 0.041 0.000 2.462 63 A HA 0.242 4.499 4.320 -0.104 0.000 0.243 63 A C 0.041 177.644 177.584 0.031 0.000 1.076 63 A CA -0.667 51.393 52.037 0.038 0.000 0.773 63 A CB -0.024 19.002 19.000 0.045 0.000 1.010 63 A HN 0.680 nan 8.150 nan 0.000 0.493 64 L N 3.120 124.359 121.223 0.027 0.000 2.421 64 L HA 0.228 4.505 4.340 -0.104 0.000 0.263 64 L C -1.338 175.546 176.870 0.023 0.000 1.122 64 L CA -1.785 53.068 54.840 0.022 0.000 0.804 64 L CB 1.161 43.231 42.059 0.018 0.000 1.150 64 L HN 0.517 nan 8.230 nan 0.000 0.457 65 P HA -0.157 nan 4.420 nan 0.000 0.216 65 P C 1.319 178.632 177.300 0.022 0.000 1.150 65 P CA 1.326 64.439 63.100 0.022 0.000 0.843 65 P CB 0.094 31.806 31.700 0.019 0.000 0.787 66 T N -0.912 113.651 114.554 0.015 0.000 2.759 66 T HA -0.200 4.088 4.350 -0.104 0.000 0.269 66 T C 1.712 176.419 174.700 0.011 0.000 1.042 66 T CA 1.339 63.444 62.100 0.008 0.000 1.140 66 T CB -0.566 68.303 68.868 0.001 0.000 0.864 66 T HN 0.334 nan 8.240 nan 0.000 0.455 67 E N 0.727 120.937 120.200 0.017 0.000 2.051 67 E HA -0.140 4.148 4.350 -0.104 0.000 0.189 67 E C 2.542 179.161 176.600 0.032 0.000 0.979 67 E CA 1.506 57.919 56.400 0.022 0.000 0.803 67 E CB -0.081 29.635 29.700 0.027 0.000 0.761 67 E HN 0.667 nan 8.360 nan 0.000 0.451 68 T N -0.483 114.092 114.554 0.035 0.000 2.788 68 T HA -0.167 4.121 4.350 -0.104 0.000 0.268 68 T C 1.438 176.171 174.700 0.055 0.000 1.044 68 T CA 1.449 63.573 62.100 0.041 0.000 1.139 68 T CB -0.369 68.521 68.868 0.037 0.000 0.867 68 T HN 0.025 nan 8.240 nan 0.000 0.454 69 D N 0.731 121.167 120.400 0.059 0.000 2.144 69 D HA 0.002 4.580 4.640 -0.104 0.000 0.199 69 D C 1.851 178.250 176.300 0.164 0.000 0.984 69 D CA 1.002 55.060 54.000 0.097 0.000 0.834 69 D CB -0.322 40.521 40.800 0.071 0.000 0.955 69 D HN 0.342 nan 8.370 nan 0.000 0.465 70 M N -0.054 119.601 119.600 0.092 0.000 2.492 70 M HA 0.101 4.519 4.480 -0.104 0.000 0.262 70 M C 1.736 178.115 176.300 0.131 0.000 1.090 70 M CA 0.483 55.836 55.300 0.089 0.000 1.110 70 M CB 0.122 32.713 32.600 -0.015 0.000 1.407 70 M HN -0.071 nan 8.290 nan 0.000 0.470 71 I N -0.289 120.320 120.570 0.065 0.000 2.394 71 I HA -0.267 3.840 4.170 -0.104 0.000 0.251 71 I C 1.188 177.289 176.117 -0.026 0.000 1.136 71 I CA 0.876 62.157 61.300 -0.033 0.000 1.425 71 I CB -0.626 37.347 38.000 -0.045 0.000 1.079 71 I HN 0.216 nan 8.210 nan 0.000 0.425 72 D N 0.737 121.170 120.400 0.054 0.000 2.351 72 D HA -0.156 4.421 4.640 -0.104 0.000 0.216 72 D C 1.519 177.739 176.300 -0.134 0.000 0.968 72 D CA 1.361 55.336 54.000 -0.042 0.000 0.899 72 D CB -0.059 40.702 40.800 -0.065 0.000 0.907 72 D HN 0.354 nan 8.370 nan 0.000 0.514 73 F N 0.685 120.600 119.950 -0.057 0.000 2.695 73 F HA 0.276 4.739 4.527 -0.107 0.000 0.303 73 F C 1.370 177.150 175.800 -0.033 0.000 1.091 73 F CA -0.449 57.531 58.000 -0.033 0.000 1.300 73 F CB 0.094 39.081 39.000 -0.020 0.000 1.071 73 F HN -0.211 nan 8.300 nan 0.000 0.578 74 A N -0.692 122.154 122.820 0.043 0.000 2.272 74 A HA 0.210 4.468 4.320 -0.104 0.000 0.275 74 A C -1.005 176.620 177.584 0.070 0.000 1.096 74 A CA -0.321 51.711 52.037 -0.008 0.000 0.822 74 A CB -0.200 18.576 19.000 -0.373 0.000 1.088 74 A HN 0.246 nan 8.150 nan 0.000 0.495 75 Y N 1.057 121.412 120.300 0.091 0.000 2.531 75 Y HA 0.255 4.746 4.550 -0.098 0.000 0.347 75 Y C 0.378 176.410 175.900 0.220 0.000 1.024 75 Y CA 0.678 58.855 58.100 0.129 0.000 1.306 75 Y CB -0.523 38.011 38.460 0.122 0.000 1.149 75 Y HN 0.885 nan 8.280 nan 0.000 0.527 76 E N 5.316 125.315 120.200 -0.335 0.000 2.273 76 E HA -0.211 4.077 4.350 -0.104 0.000 0.177 76 E C -2.456 174.257 176.600 0.187 0.000 1.511 76 E CA -0.003 56.276 56.400 -0.202 0.000 0.675 76 E CB -1.054 28.398 29.700 -0.414 0.000 1.094 76 E HN 0.477 nan 8.360 nan 0.000 0.348 77 P HA 0.021 nan 4.420 nan 0.000 0.274 77 P C -0.429 177.008 177.300 0.227 0.000 1.231 77 P CA -0.126 63.103 63.100 0.215 0.000 0.790 77 P CB 0.750 32.415 31.700 -0.059 0.000 0.951 78 N N 2.287 121.184 118.700 0.330 0.000 2.483 78 N HA 0.229 4.906 4.740 -0.104 0.000 0.267 78 N C -2.020 173.578 175.510 0.146 0.000 0.998 78 N CA -2.292 50.863 53.050 0.174 0.000 0.918 78 N CB 1.341 39.901 38.487 0.122 0.000 1.215 78 N HN 0.041 nan 8.380 nan 0.000 0.500 79 P HA -0.081 nan 4.420 nan 0.000 0.218 79 P C 0.694 178.036 177.300 0.070 0.000 1.146 79 P CA 1.104 64.242 63.100 0.063 0.000 0.813 79 P CB 0.457 32.177 31.700 0.033 0.000 0.778 80 A N -0.943 121.920 122.820 0.070 0.000 1.878 80 A HA -0.058 4.200 4.320 -0.104 0.000 0.213 80 A C 2.136 179.782 177.584 0.103 0.000 1.192 80 A CA 2.066 54.144 52.037 0.069 0.000 0.619 80 A CB -1.346 17.681 19.000 0.045 0.000 0.837 80 A HN 0.312 nan 8.150 nan 0.000 0.446 81 T N -3.885 110.756 114.554 0.145 0.000 2.990 81 T HA 0.203 4.490 4.350 -0.104 0.000 0.249 81 T C 0.818 175.684 174.700 0.277 0.000 1.039 81 T CA 0.534 62.754 62.100 0.200 0.000 1.036 81 T CB -0.269 68.728 68.868 0.215 0.000 0.994 81 T HN 0.097 nan 8.240 nan 0.000 0.489 82 S N 2.359 118.271 115.700 0.353 0.000 2.552 82 S HA 0.421 4.829 4.470 -0.104 0.000 0.289 82 S C -0.013 174.734 174.600 0.244 0.000 1.304 82 S CA -0.194 58.250 58.200 0.406 0.000 1.063 82 S CB 0.152 63.634 63.200 0.469 0.000 0.848 82 S HN 0.356 nan 8.310 nan 0.000 0.499 83 R N 1.414 122.058 120.500 0.239 0.000 2.734 83 R HA 0.404 4.682 4.340 -0.104 0.000 0.271 83 R C -1.374 175.025 176.300 0.165 0.000 1.021 83 R CA -0.737 55.455 56.100 0.154 0.000 0.893 83 R CB 0.886 31.251 30.300 0.107 0.000 1.244 83 R HN 0.515 nan 8.270 nan 0.000 0.464 84 L N 1.877 123.162 121.223 0.103 0.000 2.257 84 L HA 0.244 4.522 4.340 -0.104 0.000 0.290 84 L C 1.682 178.592 176.870 0.065 0.000 1.044 84 L CA -0.294 54.598 54.840 0.087 0.000 0.810 84 L CB 1.513 43.605 42.059 0.055 0.000 1.193 84 L HN 0.851 nan 8.230 nan 0.000 0.425 85 T N -2.716 111.877 114.554 0.066 0.000 2.849 85 T HA -0.219 4.069 4.350 -0.104 0.000 0.270 85 T C 1.765 176.493 174.700 0.046 0.000 1.066 85 T CA 1.281 63.416 62.100 0.059 0.000 1.130 85 T CB -0.585 68.338 68.868 0.091 0.000 0.864 85 T HN 0.863 nan 8.240 nan 0.000 0.481 86 C N 0.827 120.150 119.300 0.038 0.000 2.449 86 C HA 0.120 4.518 4.460 -0.104 0.000 0.283 86 C C 2.166 177.169 174.990 0.022 0.000 1.453 86 C CA -0.148 58.885 59.018 0.025 0.000 1.779 86 C CB -1.156 26.593 27.740 0.016 0.000 1.779 86 C HN 0.384 nan 8.230 nan 0.000 0.546 87 Q N 0.553 120.369 119.800 0.027 0.000 2.247 87 Q HA 0.457 4.735 4.340 -0.104 0.000 0.204 87 Q C 0.059 176.074 176.000 0.025 0.000 0.872 87 Q CA 0.328 56.146 55.803 0.024 0.000 0.951 87 Q CB 0.436 29.191 28.738 0.027 0.000 1.099 87 Q HN 0.754 nan 8.270 nan 0.000 0.501 88 I N 0.983 121.568 120.570 0.024 0.000 2.389 88 I HA 0.258 4.366 4.170 -0.104 0.000 0.288 88 I C -0.016 176.109 176.117 0.013 0.000 0.999 88 I CA -0.630 60.681 61.300 0.019 0.000 1.129 88 I CB 1.825 39.832 38.000 0.013 0.000 1.288 88 I HN -0.260 nan 8.210 nan 0.000 0.444 89 K N 5.727 126.134 120.400 0.013 0.000 2.201 89 K HA 0.462 4.720 4.320 -0.104 0.000 0.278 89 K C -0.771 175.830 176.600 0.003 0.000 1.027 89 K CA -0.532 55.760 56.287 0.010 0.000 0.909 89 K CB 1.365 33.873 32.500 0.012 0.000 1.062 89 K HN 0.368 nan 8.250 nan 0.000 0.465 90 V N 4.020 123.933 119.914 -0.002 0.000 2.572 90 V HA 0.105 4.162 4.120 -0.104 0.000 0.291 90 V C 0.240 176.333 176.094 -0.002 0.000 1.039 90 V CA 0.162 62.455 62.300 -0.012 0.000 1.055 90 V CB 0.958 32.774 31.823 -0.011 0.000 0.969 90 V HN 1.026 nan 8.190 nan 0.000 0.482 91 T N 0.099 114.654 114.554 0.000 0.000 2.909 91 T HA 0.321 4.609 4.350 -0.104 0.000 0.299 91 T C 1.050 175.760 174.700 0.016 0.000 1.073 91 T CA 0.007 62.115 62.100 0.013 0.000 0.999 91 T CB 1.699 70.581 68.868 0.024 0.000 1.098 91 T HN 0.689 nan 8.240 nan 0.000 0.477 92 S N 1.773 117.485 115.700 0.020 0.000 2.392 92 S HA -0.160 4.247 4.470 -0.104 0.000 0.232 92 S C 1.772 176.399 174.600 0.046 0.000 1.041 92 S CA 1.086 59.301 58.200 0.025 0.000 1.026 92 S CB -0.823 62.392 63.200 0.024 0.000 0.845 92 S HN 0.572 nan 8.310 nan 0.000 0.465 93 L N 0.514 121.773 121.223 0.058 0.000 2.549 93 L HA 0.307 4.585 4.340 -0.104 0.000 0.229 93 L C 1.666 178.633 176.870 0.161 0.000 1.158 93 L CA 1.000 55.897 54.840 0.094 0.000 0.842 93 L CB -0.377 41.730 42.059 0.080 0.000 0.952 93 L HN 0.393 nan 8.230 nan 0.000 0.452 94 L N -1.192 120.093 121.223 0.104 0.000 2.700 94 L HA 0.129 4.406 4.340 -0.104 0.000 0.234 94 L C 0.188 177.013 176.870 -0.075 0.000 1.156 94 L CA -0.383 54.504 54.840 0.079 0.000 0.946 94 L CB -0.187 41.861 42.059 -0.018 0.000 1.216 94 L HN 0.063 nan 8.230 nan 0.000 0.493 95 D N 1.049 121.462 120.400 0.023 0.000 2.472 95 D HA 0.225 4.803 4.640 -0.104 0.000 0.248 95 D C 1.220 177.524 176.300 0.006 0.000 1.174 95 D CA 1.526 55.521 54.000 -0.009 0.000 0.883 95 D CB 0.664 41.489 40.800 0.042 0.000 1.149 95 D HN 0.329 nan 8.370 nan 0.000 0.488 96 G N 2.920 111.627 108.800 -0.154 0.000 2.179 96 G HA2 -0.241 3.657 3.960 -0.104 0.000 0.220 96 G HA3 -0.241 3.657 3.960 -0.104 0.000 0.220 96 G C 0.240 174.731 174.900 -0.681 0.000 0.990 96 G CA -0.046 44.969 45.100 -0.141 0.000 0.646 96 G HN 0.663 nan 8.290 nan 0.000 0.517 97 L N 1.654 122.156 121.223 -1.201 0.000 2.540 97 L HA 0.534 4.812 4.340 -0.104 0.000 0.276 97 L C 0.333 176.527 176.870 -1.126 0.000 1.212 97 L CA 0.117 53.877 54.840 -1.799 0.000 0.893 97 L CB 1.076 42.499 42.059 -1.059 0.000 1.138 97 L HN 0.156 nan 8.230 nan 0.000 0.491 98 V N 6.307 125.556 119.914 -1.108 0.000 2.384 98 V HA 0.501 4.559 4.120 -0.104 0.000 0.287 98 V C -0.250 175.574 176.094 -0.450 0.000 1.020 98 V CA -0.610 61.348 62.300 -0.571 0.000 0.850 98 V CB 1.652 33.317 31.823 -0.264 0.000 0.987 98 V HN 0.588 nan 8.190 nan 0.000 0.436 99 V N 4.596 124.210 119.914 -0.500 0.000 2.604 99 V HA 0.513 4.571 4.120 -0.104 0.000 0.305 99 V C -0.637 175.279 176.094 -0.297 0.000 1.043 99 V CA -0.709 61.389 62.300 -0.336 0.000 0.888 99 V CB 2.009 33.607 31.823 -0.376 0.000 0.995 99 V HN 0.800 nan 8.190 nan 0.000 0.429 100 H N 5.037 124.146 119.070 0.066 0.000 2.504 100 H HA 0.494 4.987 4.556 -0.105 0.000 0.322 100 H C -0.604 174.802 175.328 0.131 0.000 1.055 100 H CA -0.365 55.772 56.048 0.148 0.000 1.231 100 H CB 1.743 31.637 29.762 0.219 0.000 1.417 100 H HN 0.423 nan 8.280 nan 0.000 0.472 101 L N 6.009 127.371 121.223 0.232 0.000 2.326 101 L HA 0.259 4.536 4.340 -0.104 0.000 0.278 101 L C -1.764 175.195 176.870 0.149 0.000 1.092 101 L CA -1.790 53.117 54.840 0.112 0.000 0.810 101 L CB 0.752 42.891 42.059 0.133 0.000 1.153 101 L HN 0.383 nan 8.230 nan 0.000 0.439 102 P HA -0.007 nan 4.420 nan 0.000 0.274 102 P C 0.059 177.420 177.300 0.101 0.000 1.260 102 P CA -0.333 62.854 63.100 0.146 0.000 0.793 102 P CB 0.931 32.644 31.700 0.022 0.000 1.048 103 E N -0.137 120.096 120.200 0.054 0.000 2.208 103 E HA -0.075 4.213 4.350 -0.104 0.000 0.193 103 E C 0.029 176.422 176.600 -0.344 0.000 0.988 103 E CA 0.937 57.123 56.400 -0.357 0.000 0.828 103 E CB 0.212 29.659 29.700 -0.422 0.000 0.763 103 E HN 0.358 nan 8.360 nan 0.000 0.478 104 K N -0.099 120.061 120.400 -0.400 0.000 2.536 104 K HA 0.321 4.579 4.320 -0.104 0.000 0.269 104 K C -1.155 175.280 176.600 -0.274 0.000 0.965 104 K CA -0.869 55.100 56.287 -0.530 0.000 0.860 104 K CB 1.986 33.853 32.500 -1.054 0.000 1.423 104 K HN -0.163 nan 8.250 nan 0.000 0.438 105 Q N 1.943 121.652 119.800 -0.151 0.000 2.353 105 Q HA 0.571 4.848 4.340 -0.104 0.000 0.268 105 Q C -0.532 175.475 176.000 0.011 0.000 1.045 105 Q CA -0.621 55.183 55.803 0.002 0.000 0.811 105 Q CB 2.270 31.009 28.738 0.001 0.000 1.305 105 Q HN 0.720 nan 8.270 nan 0.000 0.447 106 I N 0.000 120.626 120.570 0.094 0.000 2.984 106 I HA 0.000 4.108 4.170 -0.104 0.000 0.288 106 I CA 0.000 61.354 61.300 0.090 0.000 1.566 106 I CB 0.000 38.082 38.000 0.136 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494