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 1f6m_1_G DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPSKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 D N 0.267 120.671 120.400 0.007 0.000 2.520 2 D HA 0.316 4.958 4.640 0.003 0.000 0.223 2 D C 0.816 177.122 176.300 0.011 0.000 1.186 2 D CA -0.212 53.793 54.000 0.008 0.000 0.821 2 D CB 0.227 41.032 40.800 0.008 0.000 1.072 2 D HN 0.342 nan 8.370 nan 0.000 0.518 3 K N -0.052 120.355 120.400 0.012 0.000 2.601 3 K HA 0.182 4.504 4.320 0.003 0.000 0.214 3 K C 0.445 177.054 176.600 0.013 0.000 1.628 3 K CA -0.447 55.847 56.287 0.013 0.000 1.036 3 K CB 1.552 34.061 32.500 0.015 0.000 1.352 3 K HN -0.072 nan 8.250 nan 0.000 0.607 4 I N 3.239 123.816 120.570 0.013 0.000 2.880 4 I HA -0.093 4.079 4.170 0.003 0.000 0.296 4 I C 0.212 176.360 176.117 0.051 0.000 1.220 4 I CA 0.756 62.063 61.300 0.012 0.000 1.435 4 I CB -0.117 37.885 38.000 0.002 0.000 1.339 4 I HN 0.052 nan 8.210 nan 0.000 0.583 5 I N 5.938 126.536 120.570 0.048 0.000 2.499 5 I HA 0.144 4.316 4.170 0.003 0.000 0.288 5 I C 0.076 176.264 176.117 0.119 0.000 1.048 5 I CA -0.690 60.664 61.300 0.090 0.000 1.062 5 I CB 1.147 39.174 38.000 0.046 0.000 1.238 5 I HN 0.427 nan 8.210 nan 0.000 0.426 6 H N 5.380 124.474 119.070 0.040 0.000 3.332 6 H HA 0.333 4.891 4.556 0.003 0.000 0.235 6 H C 0.392 175.764 175.328 0.072 0.000 1.633 6 H CA -0.052 56.042 56.048 0.076 0.000 1.288 6 H CB -0.449 29.358 29.762 0.075 0.000 1.547 6 H HN 0.371 nan 8.280 nan 0.000 0.622 7 L N 0.647 121.941 121.223 0.118 0.000 2.557 7 L HA -0.127 4.215 4.340 0.003 0.000 0.308 7 L C 1.072 178.001 176.870 0.099 0.000 1.283 7 L CA 0.956 55.861 54.840 0.108 0.000 0.847 7 L CB 0.115 42.242 42.059 0.114 0.000 1.088 7 L HN 0.494 nan 8.230 nan 0.000 0.537 8 T N -3.498 111.119 114.554 0.105 0.000 2.838 8 T HA 0.268 4.620 4.350 0.003 0.000 0.292 8 T C 0.305 175.053 174.700 0.081 0.000 1.113 8 T CA -0.869 61.274 62.100 0.073 0.000 1.008 8 T CB 1.632 70.542 68.868 0.069 0.000 1.259 8 T HN 0.449 nan 8.240 nan 0.000 0.520 9 D N 0.396 120.821 120.400 0.042 0.000 2.218 9 D HA -0.014 4.628 4.640 0.003 0.000 0.204 9 D C 1.130 177.486 176.300 0.094 0.000 0.976 9 D CA 1.281 55.304 54.000 0.039 0.000 0.853 9 D CB -0.142 40.667 40.800 0.016 0.000 0.939 9 D HN 0.639 nan 8.370 nan 0.000 0.481 10 D N -0.193 120.258 120.400 0.085 0.000 2.106 10 D HA -0.072 4.570 4.640 0.003 0.000 0.203 10 D C 1.044 177.407 176.300 0.105 0.000 0.977 10 D CA 1.071 55.120 54.000 0.083 0.000 0.844 10 D CB -0.195 40.639 40.800 0.056 0.000 1.002 10 D HN 0.044 nan 8.370 nan 0.000 0.461 11 S N -0.596 115.165 115.700 0.102 0.000 3.811 11 S HA 0.174 4.645 4.470 0.003 0.000 0.205 11 S C 0.231 174.912 174.600 0.136 0.000 1.445 11 S CA -0.547 57.706 58.200 0.088 0.000 1.097 11 S CB -0.642 62.596 63.200 0.062 0.000 1.350 11 S HN 0.229 nan 8.310 nan 0.000 0.471 12 F N 1.335 121.275 119.950 -0.016 0.000 2.421 12 F HA 0.227 4.757 4.527 0.005 0.000 0.270 12 F C 1.757 177.527 175.800 -0.049 0.000 0.894 12 F CA 0.245 58.221 58.000 -0.041 0.000 1.128 12 F CB -0.081 38.916 39.000 -0.005 0.000 1.011 12 F HN 0.378 nan 8.300 nan 0.000 0.788 13 D N 0.283 120.749 120.400 0.110 0.000 2.133 13 D HA -0.210 4.432 4.640 0.003 0.000 0.195 13 D C 1.893 178.135 176.300 -0.097 0.000 0.997 13 D CA 2.363 56.370 54.000 0.011 0.000 0.840 13 D CB -0.002 40.846 40.800 0.081 0.000 0.947 13 D HN 0.483 nan 8.370 nan 0.000 0.452 14 T N -1.937 112.578 114.554 -0.066 0.000 2.851 14 T HA -0.085 4.267 4.350 0.003 0.000 0.262 14 T C 1.542 176.166 174.700 -0.128 0.000 1.043 14 T CA 1.064 63.120 62.100 -0.073 0.000 1.140 14 T CB -0.190 68.660 68.868 -0.031 0.000 0.872 14 T HN -0.066 nan 8.240 nan 0.000 0.446 15 D N 1.292 121.590 120.400 -0.170 0.000 2.092 15 D HA 0.015 4.657 4.640 0.003 0.000 0.203 15 D C 2.434 178.539 176.300 -0.325 0.000 0.978 15 D CA 1.039 54.917 54.000 -0.204 0.000 0.861 15 D CB -0.665 40.033 40.800 -0.170 0.000 1.005 15 D HN 0.289 nan 8.370 nan 0.000 0.450 16 V N 0.761 120.306 119.914 -0.614 0.000 2.256 16 V HA -0.111 4.011 4.120 0.003 0.000 0.240 16 V C 2.401 178.116 176.094 -0.631 0.000 1.036 16 V CA 0.824 62.650 62.300 -0.789 0.000 1.008 16 V CB -0.683 30.238 31.823 -1.504 0.000 0.648 16 V HN 0.107 nan 8.190 nan 0.000 0.453 17 L N 0.679 121.494 121.223 -0.681 0.000 2.270 17 L HA -0.161 4.181 4.340 0.003 0.000 0.217 17 L C 0.965 177.751 176.870 -0.140 0.000 1.107 17 L CA 1.900 56.566 54.840 -0.290 0.000 0.772 17 L CB -0.644 41.333 42.059 -0.137 0.000 0.902 17 L HN 0.394 nan 8.230 nan 0.000 0.439 18 K N -0.081 120.224 120.400 -0.160 0.000 2.814 18 K HA 0.678 5.000 4.320 0.003 0.000 0.205 18 K C -0.957 175.592 176.600 -0.086 0.000 1.093 18 K CA 0.286 56.522 56.287 -0.085 0.000 1.035 18 K CB 1.076 33.542 32.500 -0.057 0.000 1.220 18 K HN 0.037 nan 8.250 nan 0.000 0.576 19 A N 2.429 125.204 122.820 -0.076 0.000 2.522 19 A HA 0.159 4.481 4.320 0.003 0.000 0.290 19 A C -1.092 176.471 177.584 -0.034 0.000 1.047 19 A CA -1.003 50.997 52.037 -0.061 0.000 0.935 19 A CB 0.476 19.423 19.000 -0.088 0.000 1.451 19 A HN 0.627 nan 8.150 nan 0.000 0.398 20 D N 1.871 122.260 120.400 -0.017 0.000 2.472 20 D HA 0.437 5.079 4.640 0.003 0.000 0.248 20 D C 0.503 176.803 176.300 -0.001 0.000 1.174 20 D CA 1.319 55.317 54.000 -0.003 0.000 0.883 20 D CB 0.867 41.667 40.800 -0.001 0.000 1.149 20 D HN 1.725 nan 8.370 nan 0.000 0.488 21 G N 0.481 109.287 108.800 0.010 0.000 2.334 21 G HA2 0.468 4.429 3.960 0.003 0.000 0.566 21 G HA3 0.468 4.429 3.960 0.003 0.000 0.566 21 G C -1.396 173.520 174.900 0.027 0.000 1.413 21 G CA -0.477 44.631 45.100 0.014 0.000 0.993 21 G HN 0.817 nan 8.290 nan 0.000 0.642 22 A N 0.283 123.122 122.820 0.033 0.000 2.269 22 A HA 0.725 5.046 4.320 0.003 0.000 0.302 22 A C 0.101 177.715 177.584 0.050 0.000 1.266 22 A CA -0.197 51.870 52.037 0.050 0.000 0.894 22 A CB 0.464 19.483 19.000 0.031 0.000 1.147 22 A HN 1.791 nan 8.150 nan 0.000 0.537 23 I N 4.074 124.690 120.570 0.077 0.000 2.420 23 I HA 0.394 4.566 4.170 0.003 0.000 0.282 23 I C -1.020 175.173 176.117 0.127 0.000 1.019 23 I CA -1.029 60.303 61.300 0.054 0.000 1.130 23 I CB 0.892 38.879 38.000 -0.021 0.000 1.262 23 I HN 0.632 nan 8.210 nan 0.000 0.454 24 L N 8.417 129.692 121.223 0.087 0.000 2.426 24 L HA 0.371 4.713 4.340 0.003 0.000 0.271 24 L C -0.796 176.128 176.870 0.090 0.000 1.169 24 L CA 0.341 55.247 54.840 0.109 0.000 0.836 24 L CB 1.309 43.401 42.059 0.056 0.000 1.112 24 L HN 0.405 nan 8.230 nan 0.000 0.465 25 V N 3.697 123.679 119.914 0.113 0.000 2.443 25 V HA 0.276 4.398 4.120 0.003 0.000 0.293 25 V C -0.841 175.182 176.094 -0.118 0.000 1.021 25 V CA -0.758 61.518 62.300 -0.041 0.000 0.848 25 V CB 1.506 33.292 31.823 -0.061 0.000 0.998 25 V HN 0.794 nan 8.190 nan 0.000 0.424 26 D N 4.299 124.617 120.400 -0.136 0.000 2.479 26 D HA 0.349 4.991 4.640 0.003 0.000 0.218 26 D C -0.506 175.804 176.300 0.017 0.000 1.131 26 D CA -0.242 53.734 54.000 -0.041 0.000 0.916 26 D CB 0.227 40.987 40.800 -0.066 0.000 1.022 26 D HN 0.297 nan 8.370 nan 0.000 0.515 27 F N 4.481 124.492 119.950 0.101 0.000 2.506 27 F HA 0.283 4.811 4.527 0.002 0.000 0.371 27 F C 0.509 176.391 175.800 0.137 0.000 1.078 27 F CA -0.256 57.798 58.000 0.090 0.000 1.195 27 F CB 0.367 39.376 39.000 0.014 0.000 1.099 27 F HN 0.355 nan 8.300 nan 0.000 0.548 28 W N 2.195 123.488 121.300 -0.012 0.000 3.165 28 W HA 0.900 5.561 4.660 0.002 0.000 0.351 28 W C -1.873 174.479 176.519 -0.277 0.000 1.164 28 W CA -2.166 55.100 57.345 -0.132 0.000 1.074 28 W CB 1.388 30.755 29.460 -0.154 0.000 1.499 28 W HN 0.602 nan 8.180 nan 0.000 0.600 29 A N 0.810 123.331 122.820 -0.499 0.000 2.532 29 A HA 0.376 4.698 4.320 0.003 0.000 0.296 29 A C 0.183 177.281 177.584 -0.810 0.000 1.058 29 A CA -0.249 51.082 52.037 -1.178 0.000 0.729 29 A CB 1.630 19.484 19.000 -1.910 0.000 1.285 29 A HN 0.685 nan 8.150 nan 0.000 0.396 30 E N 0.846 120.632 120.200 -0.691 0.000 2.284 30 E HA -0.210 4.142 4.350 0.003 0.000 0.200 30 E C 1.191 177.768 176.600 -0.038 0.000 1.008 30 E CA 2.909 59.222 56.400 -0.145 0.000 0.829 30 E CB -0.193 29.470 29.700 -0.061 0.000 0.744 30 E HN 0.833 nan 8.360 nan 0.000 0.491 31 W N -1.806 119.511 121.300 0.028 0.000 3.077 31 W HA 0.268 4.930 4.660 0.003 0.000 0.266 31 W C 0.275 176.821 176.519 0.044 0.000 1.300 31 W CA -0.581 56.782 57.345 0.029 0.000 1.586 31 W CB -0.789 28.672 29.460 0.001 0.000 1.103 31 W HN 0.033 nan 8.180 nan 0.000 0.652 32 C N 3.375 122.604 119.300 -0.120 0.000 2.223 32 C HA 0.661 5.123 4.460 0.003 0.000 0.324 32 C C 2.111 177.129 174.990 0.046 0.000 1.196 32 C CA 0.131 59.177 59.018 0.047 0.000 1.628 32 C CB -0.565 27.165 27.740 -0.016 0.000 2.229 32 C HN 0.614 nan 8.230 nan 0.000 0.486 33 G N 6.880 115.725 108.800 0.075 0.000 2.679 33 G HA2 -0.166 3.795 3.960 0.003 0.000 0.217 33 G HA3 -0.166 3.795 3.960 0.003 0.000 0.217 33 G C -0.159 174.761 174.900 0.034 0.000 1.267 33 G CA 1.367 46.499 45.100 0.054 0.000 0.799 33 G HN 0.695 nan 8.290 nan 0.000 0.606 34 P HA -0.096 nan 4.420 nan 0.000 0.221 34 P C 1.760 179.066 177.300 0.011 0.000 1.141 34 P CA 1.686 64.793 63.100 0.013 0.000 0.794 34 P CB -0.116 31.594 31.700 0.016 0.000 0.764 35 S N 1.407 117.128 115.700 0.035 0.000 2.335 35 S HA -0.134 4.338 4.470 0.003 0.000 0.216 35 S C 1.753 176.362 174.600 0.015 0.000 1.032 35 S CA 1.678 59.920 58.200 0.070 0.000 1.000 35 S CB -0.669 62.607 63.200 0.126 0.000 0.928 35 S HN 0.457 nan 8.310 nan 0.000 0.434 36 K N 0.485 120.886 120.400 0.002 0.000 2.555 36 K HA 0.157 4.479 4.320 0.003 0.000 0.193 36 K C 1.597 178.105 176.600 -0.155 0.000 1.032 36 K CA 0.566 56.748 56.287 -0.175 0.000 1.004 36 K CB -0.200 32.231 32.500 -0.116 0.000 0.804 36 K HN 0.167 nan 8.250 nan 0.000 0.496 37 M N 1.254 120.805 119.600 -0.083 0.000 2.492 37 M HA 0.166 4.648 4.480 0.003 0.000 0.262 37 M C 1.437 177.686 176.300 -0.085 0.000 1.090 37 M CA 0.997 56.256 55.300 -0.070 0.000 1.110 37 M CB 0.099 32.678 32.600 -0.036 0.000 1.407 37 M HN 0.167 nan 8.290 nan 0.000 0.470 38 I N -1.214 119.295 120.570 -0.103 0.000 3.030 38 I HA -0.022 4.150 4.170 0.003 0.000 0.270 38 I C 2.226 178.258 176.117 -0.141 0.000 1.211 38 I CA 0.559 61.798 61.300 -0.103 0.000 1.479 38 I CB -0.723 37.225 38.000 -0.088 0.000 1.105 38 I HN 0.221 nan 8.210 nan 0.000 0.447 39 A N 2.275 124.967 122.820 -0.214 0.000 1.892 39 A HA -0.149 4.173 4.320 0.003 0.000 0.218 39 A C 0.033 177.519 177.584 -0.164 0.000 1.188 39 A CA 1.956 53.839 52.037 -0.257 0.000 0.631 39 A CB -1.896 16.870 19.000 -0.389 0.000 0.822 39 A HN 0.260 nan 8.150 nan 0.000 0.447 40 P HA -0.114 nan 4.420 nan 0.000 0.216 40 P C 1.325 178.588 177.300 -0.063 0.000 1.153 40 P CA 0.979 64.028 63.100 -0.085 0.000 0.848 40 P CB -0.145 31.513 31.700 -0.070 0.000 0.787 41 I N -1.360 119.172 120.570 -0.063 0.000 2.226 41 I HA -0.223 3.949 4.170 0.003 0.000 0.245 41 I C 2.211 178.301 176.117 -0.045 0.000 1.100 41 I CA 1.316 62.590 61.300 -0.044 0.000 1.374 41 I CB -0.821 37.152 38.000 -0.045 0.000 1.057 41 I HN -0.101 nan 8.210 nan 0.000 0.413 42 L N 0.379 121.561 121.223 -0.068 0.000 2.127 42 L HA -0.228 4.114 4.340 0.003 0.000 0.211 42 L C 2.055 178.901 176.870 -0.041 0.000 1.089 42 L CA 1.204 56.005 54.840 -0.065 0.000 0.757 42 L CB -0.735 41.269 42.059 -0.092 0.000 0.899 42 L HN 0.273 nan 8.230 nan 0.000 0.434 43 D N 0.061 120.435 120.400 -0.043 0.000 2.123 43 D HA -0.140 4.502 4.640 0.003 0.000 0.200 43 D C 2.074 178.375 176.300 0.001 0.000 0.976 43 D CA 0.976 54.962 54.000 -0.023 0.000 0.831 43 D CB -0.050 40.730 40.800 -0.034 0.000 0.974 43 D HN 0.356 nan 8.370 nan 0.000 0.469 44 E N -0.074 120.127 120.200 0.001 0.000 2.338 44 E HA -0.094 4.258 4.350 0.003 0.000 0.197 44 E C 1.596 178.230 176.600 0.058 0.000 1.007 44 E CA 0.296 56.709 56.400 0.021 0.000 0.849 44 E CB 0.278 29.987 29.700 0.015 0.000 0.774 44 E HN 0.251 nan 8.360 nan 0.000 0.506 45 I N 0.465 121.069 120.570 0.056 0.000 2.731 45 I HA -0.032 4.139 4.170 0.003 0.000 0.260 45 I C 2.438 178.651 176.117 0.160 0.000 1.138 45 I CA 0.532 61.902 61.300 0.118 0.000 1.461 45 I CB -1.227 36.762 38.000 -0.018 0.000 1.128 45 I HN -0.041 nan 8.210 nan 0.000 0.438 46 A N 1.449 124.313 122.820 0.075 0.000 1.909 46 A HA -0.312 4.010 4.320 0.003 0.000 0.221 46 A C 1.960 179.597 177.584 0.088 0.000 1.223 46 A CA 2.787 54.865 52.037 0.068 0.000 0.658 46 A CB -1.003 18.014 19.000 0.029 0.000 0.831 46 A HN 0.400 nan 8.150 nan 0.000 0.462 47 D N -0.622 119.820 120.400 0.070 0.000 2.077 47 D HA -0.076 4.565 4.640 0.003 0.000 0.196 47 D C 1.954 178.277 176.300 0.039 0.000 0.986 47 D CA 1.510 55.537 54.000 0.045 0.000 0.829 47 D CB -0.433 40.382 40.800 0.025 0.000 0.983 47 D HN 0.691 nan 8.370 nan 0.000 0.453 48 E N -0.787 119.443 120.200 0.050 0.000 2.267 48 E HA -0.187 4.165 4.350 0.003 0.000 0.197 48 E C 0.672 177.127 176.600 -0.240 0.000 0.998 48 E CA 0.805 57.165 56.400 -0.067 0.000 0.830 48 E CB -0.068 29.610 29.700 -0.036 0.000 0.751 48 E HN 0.477 nan 8.360 nan 0.000 0.491 49 Y N 0.057 120.354 120.300 -0.006 0.000 2.612 49 Y HA 0.155 4.706 4.550 0.003 0.000 0.250 49 Y C 0.427 176.323 175.900 -0.008 0.000 1.175 49 Y CA -0.417 57.678 58.100 -0.007 0.000 1.205 49 Y CB 0.544 39.001 38.460 -0.005 0.000 1.201 49 Y HN -0.093 nan 8.280 nan 0.000 0.532 50 Q N 0.905 120.754 119.800 0.082 0.000 2.325 50 Q HA 0.367 4.709 4.340 0.003 0.000 0.256 50 Q C 0.834 176.847 176.000 0.022 0.000 1.142 50 Q CA 0.951 56.784 55.803 0.049 0.000 0.902 50 Q CB -0.179 28.577 28.738 0.029 0.000 1.350 50 Q HN 0.708 nan 8.270 nan 0.000 0.449 51 G N 3.657 112.474 108.800 0.029 0.000 2.738 51 G HA2 -0.140 3.822 3.960 0.003 0.000 0.195 51 G HA3 -0.140 3.822 3.960 0.003 0.000 0.195 51 G C 0.732 175.644 174.900 0.020 0.000 1.001 51 G CA -0.225 44.883 45.100 0.012 0.000 0.759 51 G HN 0.510 nan 8.290 nan 0.000 0.494 52 K N -0.947 119.480 120.400 0.046 0.000 2.435 52 K HA 0.530 4.852 4.320 0.003 0.000 0.199 52 K C -0.103 176.550 176.600 0.087 0.000 1.153 52 K CA 0.244 56.569 56.287 0.063 0.000 0.974 52 K CB 1.275 33.823 32.500 0.080 0.000 0.997 52 K HN 0.385 nan 8.250 nan 0.000 0.547 53 L N -0.323 120.962 121.223 0.103 0.000 2.540 53 L HA 0.373 4.715 4.340 0.003 0.000 0.256 53 L C -1.748 175.158 176.870 0.059 0.000 1.001 53 L CA -0.101 54.786 54.840 0.079 0.000 0.843 53 L CB 2.501 44.612 42.059 0.086 0.000 1.436 53 L HN -0.142 nan 8.230 nan 0.000 0.410 54 T N 2.099 116.673 114.554 0.033 0.000 2.963 54 T HA 0.415 4.767 4.350 0.003 0.000 0.328 54 T C -0.892 173.812 174.700 0.008 0.000 1.048 54 T CA -0.345 61.766 62.100 0.019 0.000 1.033 54 T CB 0.989 69.860 68.868 0.006 0.000 1.010 54 T HN 0.366 nan 8.240 nan 0.000 0.469 55 V N 3.014 122.930 119.914 0.003 0.000 2.493 55 V HA 0.474 4.596 4.120 0.003 0.000 0.292 55 V C 0.585 176.666 176.094 -0.022 0.000 1.016 55 V CA -0.101 62.190 62.300 -0.015 0.000 1.097 55 V CB 0.131 31.937 31.823 -0.029 0.000 0.947 55 V HN 0.997 nan 8.190 nan 0.000 0.479 56 A N 6.052 128.855 122.820 -0.028 0.000 2.375 56 A HA 0.604 4.926 4.320 0.003 0.000 0.291 56 A C -0.197 177.349 177.584 -0.064 0.000 1.160 56 A CA -0.885 51.132 52.037 -0.034 0.000 0.747 56 A CB 0.703 19.688 19.000 -0.024 0.000 1.170 56 A HN 0.794 nan 8.150 nan 0.000 0.458 57 K N 0.876 121.229 120.400 -0.080 0.000 2.168 57 K HA 0.628 4.950 4.320 0.003 0.000 0.258 57 K C -0.810 175.795 176.600 0.008 0.000 1.010 57 K CA -0.206 56.036 56.287 -0.074 0.000 0.929 57 K CB 1.373 33.753 32.500 -0.200 0.000 0.998 57 K HN 0.623 nan 8.250 nan 0.000 0.479 58 L N 1.784 123.072 121.223 0.109 0.000 2.528 58 L HA 0.257 4.599 4.340 0.003 0.000 0.267 58 L C -1.356 175.466 176.870 -0.080 0.000 0.961 58 L CA -0.422 54.414 54.840 -0.006 0.000 0.866 58 L CB 1.510 43.416 42.059 -0.256 0.000 1.248 58 L HN 0.682 nan 8.230 nan 0.000 0.404 59 N N 5.473 124.030 118.700 -0.237 0.000 2.469 59 N HA 0.223 4.965 4.740 0.003 0.000 0.239 59 N C 1.343 176.604 175.510 -0.415 0.000 1.053 59 N CA -0.389 52.221 53.050 -0.732 0.000 0.937 59 N CB 0.743 38.791 38.487 -0.731 0.000 1.163 59 N HN 0.798 nan 8.380 nan 0.000 0.509 60 I N 0.115 120.473 120.570 -0.354 0.000 3.176 60 I HA -0.055 4.117 4.170 0.003 0.000 0.275 60 I C 1.471 177.510 176.117 -0.131 0.000 1.298 60 I CA 0.533 61.745 61.300 -0.148 0.000 1.445 60 I CB -0.126 37.850 38.000 -0.039 0.000 1.075 60 I HN 0.417 nan 8.210 nan 0.000 0.482 61 D N 2.546 122.752 120.400 -0.322 0.000 2.218 61 D HA -0.228 4.414 4.640 0.003 0.000 0.204 61 D C 1.667 177.949 176.300 -0.031 0.000 0.976 61 D CA 1.603 55.515 54.000 -0.146 0.000 0.853 61 D CB 0.193 40.765 40.800 -0.379 0.000 0.939 61 D HN 0.819 nan 8.370 nan 0.000 0.481 62 Q N -1.177 118.564 119.800 -0.099 0.000 2.057 62 Q HA 0.213 4.555 4.340 0.003 0.000 0.216 62 Q C -0.632 175.347 176.000 -0.034 0.000 0.788 62 Q CA -0.391 55.387 55.803 -0.042 0.000 1.053 62 Q CB 0.464 29.178 28.738 -0.041 0.000 1.210 62 Q HN -0.070 nan 8.270 nan 0.000 0.455 63 N N 1.950 120.623 118.700 -0.045 0.000 2.710 63 N HA 0.156 4.898 4.740 0.003 0.000 0.244 63 N C -2.460 173.042 175.510 -0.014 0.000 1.321 63 N CA -0.770 52.263 53.050 -0.029 0.000 0.758 63 N CB 2.172 40.633 38.487 -0.043 0.000 1.284 63 N HN 0.090 nan 8.380 nan 0.000 0.530 64 P HA -0.059 nan 4.420 nan 0.000 0.213 64 P C 1.539 178.841 177.300 0.003 0.000 1.169 64 P CA 1.064 64.171 63.100 0.011 0.000 0.885 64 P CB 0.488 32.196 31.700 0.013 0.000 0.779 65 G N 0.483 109.283 108.800 0.000 0.000 2.783 65 G HA2 -0.378 3.584 3.960 0.003 0.000 0.225 65 G HA3 -0.378 3.584 3.960 0.003 0.000 0.225 65 G C 1.554 176.450 174.900 -0.006 0.000 1.191 65 G CA 3.004 48.103 45.100 -0.002 0.000 0.774 65 G HN 0.251 nan 8.290 nan 0.000 0.632 66 T N 1.959 116.497 114.554 -0.026 0.000 2.505 66 T HA -0.163 4.189 4.350 0.003 0.000 0.259 66 T C 2.730 177.480 174.700 0.082 0.000 1.158 66 T CA 2.978 65.057 62.100 -0.035 0.000 1.190 66 T CB -1.046 67.713 68.868 -0.180 0.000 0.864 66 T HN 0.676 nan 8.240 nan 0.000 0.413 67 A N 2.776 125.618 122.820 0.036 0.000 1.882 67 A HA -0.182 4.140 4.320 0.003 0.000 0.220 67 A C 0.421 177.967 177.584 -0.063 0.000 1.253 67 A CA 2.427 54.383 52.037 -0.133 0.000 0.664 67 A CB -2.002 16.917 19.000 -0.136 0.000 0.838 67 A HN 0.439 nan 8.150 nan 0.000 0.460 68 P HA -0.223 nan 4.420 nan 0.000 0.216 68 P C 1.092 178.372 177.300 -0.033 0.000 1.157 68 P CA 1.789 64.871 63.100 -0.030 0.000 0.880 68 P CB -0.134 31.551 31.700 -0.024 0.000 0.791 69 K N -1.412 118.961 120.400 -0.044 0.000 2.189 69 K HA -0.180 4.142 4.320 0.003 0.000 0.207 69 K C 1.455 177.883 176.600 -0.287 0.000 1.046 69 K CA 1.735 57.921 56.287 -0.169 0.000 0.928 69 K CB -1.138 31.233 32.500 -0.216 0.000 0.720 69 K HN 0.413 nan 8.250 nan 0.000 0.458 70 Y N -0.310 119.983 120.300 -0.012 0.000 2.555 70 Y HA 0.285 4.837 4.550 0.002 0.000 0.259 70 Y C 1.074 176.938 175.900 -0.060 0.000 1.179 70 Y CA -0.028 58.069 58.100 -0.005 0.000 1.230 70 Y CB 0.479 38.956 38.460 0.027 0.000 1.146 70 Y HN 0.224 nan 8.280 nan 0.000 0.526 71 G N 1.625 110.443 108.800 0.030 0.000 2.295 71 G HA2 -0.302 3.660 3.960 0.003 0.000 0.287 71 G HA3 -0.302 3.660 3.960 0.003 0.000 0.287 71 G C -0.110 174.767 174.900 -0.038 0.000 1.055 71 G CA 0.016 45.112 45.100 -0.007 0.000 0.922 71 G HN 0.427 nan 8.290 nan 0.000 0.503 72 I N 0.092 120.606 120.570 -0.093 0.000 2.269 72 I HA 0.316 4.488 4.170 0.003 0.000 0.293 72 I C 0.978 177.027 176.117 -0.114 0.000 1.106 72 I CA -0.441 60.760 61.300 -0.166 0.000 1.248 72 I CB 0.779 38.533 38.000 -0.411 0.000 1.444 72 I HN 0.035 nan 8.210 nan 0.000 0.497 73 R N 4.426 124.887 120.500 -0.064 0.000 3.335 73 R HA 0.491 4.833 4.340 0.003 0.000 0.337 73 R C -0.029 176.263 176.300 -0.015 0.000 1.283 73 R CA -0.382 55.700 56.100 -0.031 0.000 1.246 73 R CB 1.107 31.394 30.300 -0.022 0.000 1.464 73 R HN 0.732 nan 8.270 nan 0.000 0.607 74 G N 0.631 109.419 108.800 -0.019 0.000 2.655 74 G HA2 0.488 4.450 3.960 0.003 0.000 0.296 74 G HA3 0.488 4.450 3.960 0.003 0.000 0.296 74 G C -1.344 173.562 174.900 0.009 0.000 1.485 74 G CA -0.709 44.394 45.100 0.005 0.000 0.869 74 G HN 0.204 nan 8.290 nan 0.000 0.540 75 I N -0.821 119.775 120.570 0.044 0.000 2.752 75 I HA 0.746 4.918 4.170 0.003 0.000 0.295 75 I C -2.751 173.397 176.117 0.052 0.000 1.219 75 I CA -2.706 58.627 61.300 0.054 0.000 1.030 75 I CB 2.963 41.000 38.000 0.061 0.000 1.259 75 I HN 0.350 nan 8.210 nan 0.000 0.423 76 P HA 0.318 nan 4.420 nan 0.000 0.278 76 P C -0.774 176.556 177.300 0.050 0.000 1.238 76 P CA 0.003 63.146 63.100 0.071 0.000 0.794 76 P CB 1.559 33.294 31.700 0.058 0.000 0.955 77 T N 2.815 117.433 114.554 0.107 0.000 2.879 77 T HA 0.449 4.801 4.350 0.003 0.000 0.290 77 T C -0.155 174.667 174.700 0.204 0.000 0.993 77 T CA -0.417 61.731 62.100 0.080 0.000 0.975 77 T CB 0.688 69.558 68.868 0.004 0.000 0.981 77 T HN 0.216 nan 8.240 nan 0.000 0.439 78 L N 3.638 124.898 121.223 0.061 0.000 2.295 78 L HA 0.591 4.933 4.340 0.003 0.000 0.285 78 L C -1.060 175.868 176.870 0.096 0.000 1.035 78 L CA -1.010 53.872 54.840 0.069 0.000 0.806 78 L CB 1.215 43.226 42.059 -0.079 0.000 1.214 78 L HN 0.337 nan 8.230 nan 0.000 0.426 79 L N 4.527 125.850 121.223 0.167 0.000 2.319 79 L HA 0.403 4.745 4.340 0.003 0.000 0.281 79 L C -0.580 176.306 176.870 0.025 0.000 1.005 79 L CA -0.232 54.628 54.840 0.034 0.000 0.828 79 L CB 1.637 43.710 42.059 0.023 0.000 1.227 79 L HN 0.347 nan 8.230 nan 0.000 0.415 80 L N 4.693 125.917 121.223 0.001 0.000 2.259 80 L HA 0.527 4.869 4.340 0.003 0.000 0.288 80 L C -0.843 175.968 176.870 -0.098 0.000 1.051 80 L CA 0.325 55.185 54.840 0.034 0.000 0.824 80 L CB -0.158 41.913 42.059 0.018 0.000 1.206 80 L HN 0.245 nan 8.230 nan 0.000 0.429 81 F N 4.176 124.138 119.950 0.019 0.000 2.377 81 F HA 0.520 5.049 4.527 0.003 0.000 0.328 81 F C 0.492 176.288 175.800 -0.007 0.000 1.094 81 F CA -0.276 57.728 58.000 0.007 0.000 1.093 81 F CB 1.146 40.133 39.000 -0.022 0.000 1.214 81 F HN 0.293 nan 8.300 nan 0.000 0.518 82 K N 2.457 122.979 120.400 0.203 0.000 2.705 82 K HA 0.197 4.519 4.320 0.003 0.000 0.238 82 K C -1.102 175.561 176.600 0.106 0.000 0.996 82 K CA -0.691 55.661 56.287 0.107 0.000 1.007 82 K CB 0.914 33.447 32.500 0.054 0.000 1.206 82 K HN 0.619 nan 8.250 nan 0.000 0.488 83 N N 1.425 120.172 118.700 0.078 0.000 2.771 83 N HA -0.146 4.596 4.740 0.003 0.000 0.249 83 N C 0.121 175.674 175.510 0.073 0.000 1.069 83 N CA 1.224 54.304 53.050 0.051 0.000 0.688 83 N CB -1.010 37.503 38.487 0.044 0.000 0.928 83 N HN 1.103 nan 8.380 nan 0.000 0.551 84 G N 0.084 108.926 108.800 0.071 0.000 2.370 84 G HA2 -0.166 3.796 3.960 0.003 0.000 0.293 84 G HA3 -0.166 3.796 3.960 0.003 0.000 0.293 84 G C -0.347 174.716 174.900 0.273 0.000 0.992 84 G CA 1.028 46.174 45.100 0.076 0.000 1.247 84 G HN 0.753 nan 8.290 nan 0.000 0.505 85 E N -0.643 119.844 120.200 0.479 0.000 2.406 85 E HA 0.410 4.762 4.350 0.003 0.000 0.297 85 E C -0.054 176.665 176.600 0.199 0.000 0.917 85 E CA -0.684 55.928 56.400 0.353 0.000 0.795 85 E CB 1.439 31.245 29.700 0.178 0.000 1.285 85 E HN 0.503 nan 8.360 nan 0.000 0.400 86 V N 4.394 124.307 119.914 -0.002 0.000 2.450 86 V HA 0.316 4.438 4.120 0.003 0.000 0.281 86 V C 1.093 177.096 176.094 -0.152 0.000 1.019 86 V CA 1.186 63.237 62.300 -0.415 0.000 1.062 86 V CB 0.516 32.164 31.823 -0.293 0.000 0.979 86 V HN 0.855 nan 8.190 nan 0.000 0.477 87 A N 4.184 126.909 122.820 -0.158 0.000 2.085 87 A HA 0.791 5.113 4.320 0.003 0.000 0.208 87 A C 0.909 178.467 177.584 -0.043 0.000 1.191 87 A CA 0.733 52.732 52.037 -0.063 0.000 0.799 87 A CB 0.345 19.317 19.000 -0.047 0.000 0.877 87 A HN 1.280 nan 8.150 nan 0.000 0.473 88 A N -1.036 121.762 122.820 -0.036 0.000 2.594 88 A HA 0.612 4.934 4.320 0.003 0.000 0.296 88 A C -0.572 177.129 177.584 0.194 0.000 1.056 88 A CA 0.201 52.296 52.037 0.097 0.000 0.693 88 A CB 0.383 19.436 19.000 0.088 0.000 1.278 88 A HN 0.893 nan 8.150 nan 0.000 0.408 89 T N -0.392 114.274 114.554 0.186 0.000 2.933 89 T HA 0.785 5.137 4.350 0.003 0.000 0.305 89 T C -1.113 173.495 174.700 -0.153 0.000 1.092 89 T CA -0.824 61.298 62.100 0.036 0.000 1.008 89 T CB 2.041 70.897 68.868 -0.020 0.000 1.102 89 T HN 0.630 nan 8.240 nan 0.000 0.469 90 K N 2.277 122.438 120.400 -0.398 0.000 2.397 90 K HA 0.648 4.970 4.320 0.003 0.000 0.253 90 K C -1.293 175.154 176.600 -0.254 0.000 0.932 90 K CA -0.685 55.309 56.287 -0.488 0.000 0.795 90 K CB 2.212 34.111 32.500 -1.003 0.000 1.159 90 K HN 0.658 nan 8.250 nan 0.000 0.424 91 V N 1.998 121.814 119.914 -0.164 0.000 2.630 91 V HA 0.706 4.828 4.120 0.003 0.000 0.305 91 V C 0.548 176.595 176.094 -0.078 0.000 1.046 91 V CA 0.102 62.346 62.300 -0.095 0.000 0.934 91 V CB 1.125 32.910 31.823 -0.062 0.000 1.003 91 V HN 1.044 nan 8.190 nan 0.000 0.451 92 G N 2.658 111.429 108.800 -0.048 0.000 2.796 92 G HA2 0.267 4.229 3.960 0.003 0.000 0.571 92 G HA3 0.267 4.229 3.960 0.003 0.000 0.571 92 G C -0.030 174.844 174.900 -0.043 0.000 1.370 92 G CA -0.156 44.925 45.100 -0.033 0.000 0.856 92 G HN 1.596 nan 8.290 nan 0.000 0.538 93 A N -0.788 122.015 122.820 -0.029 0.000 2.310 93 A HA 0.996 5.318 4.320 0.003 0.000 0.260 93 A C 0.318 177.876 177.584 -0.043 0.000 1.112 93 A CA 1.340 53.358 52.037 -0.033 0.000 0.804 93 A CB 0.425 19.414 19.000 -0.019 0.000 1.081 93 A HN 2.533 nan 8.150 nan 0.000 0.499 94 L N -2.831 118.367 121.223 -0.041 0.000 3.079 94 L HA 0.628 4.970 4.340 0.003 0.000 0.278 94 L C -0.144 176.709 176.870 -0.027 0.000 1.026 94 L CA -0.493 54.324 54.840 -0.037 0.000 0.963 94 L CB 0.618 42.643 42.059 -0.057 0.000 1.526 94 L HN 0.860 nan 8.230 nan 0.000 0.397 95 S N -1.110 114.581 115.700 -0.015 0.000 2.672 95 S HA 0.487 4.959 4.470 0.003 0.000 0.276 95 S C 0.794 175.393 174.600 -0.001 0.000 1.207 95 S CA 0.005 58.201 58.200 -0.007 0.000 1.002 95 S CB 1.572 64.772 63.200 0.001 0.000 0.998 95 S HN 0.942 nan 8.310 nan 0.000 0.542 96 K N 1.137 121.539 120.400 0.004 0.000 2.113 96 K HA -0.130 4.192 4.320 0.003 0.000 0.208 96 K C 1.948 178.568 176.600 0.032 0.000 1.047 96 K CA 1.722 58.017 56.287 0.014 0.000 0.928 96 K CB -1.110 31.402 32.500 0.019 0.000 0.716 96 K HN 0.844 nan 8.250 nan 0.000 0.446 97 G N 0.242 109.060 108.800 0.031 0.000 2.421 97 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 97 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 97 G C 1.189 176.118 174.900 0.047 0.000 1.143 97 G CA 0.408 45.533 45.100 0.042 0.000 0.784 97 G HN 0.414 nan 8.290 nan 0.000 0.541 98 Q N -0.701 119.120 119.800 0.035 0.000 2.230 98 Q HA 0.087 4.429 4.340 0.003 0.000 0.202 98 Q C 2.349 178.391 176.000 0.070 0.000 0.963 98 Q CA 0.565 56.392 55.803 0.041 0.000 0.866 98 Q CB -0.100 28.645 28.738 0.012 0.000 0.931 98 Q HN 0.439 nan 8.270 nan 0.000 0.452 99 L N 0.960 122.216 121.223 0.054 0.000 2.131 99 L HA -0.068 4.274 4.340 0.003 0.000 0.206 99 L C 1.685 178.619 176.870 0.106 0.000 1.087 99 L CA 1.770 56.660 54.840 0.083 0.000 0.767 99 L CB -0.069 41.999 42.059 0.014 0.000 0.917 99 L HN -0.101 nan 8.230 nan 0.000 0.441 100 K N -0.123 120.322 120.400 0.074 0.000 2.217 100 K HA -0.163 4.159 4.320 0.003 0.000 0.202 100 K C 1.804 178.475 176.600 0.118 0.000 1.051 100 K CA 1.409 57.760 56.287 0.107 0.000 0.952 100 K CB -0.019 32.579 32.500 0.164 0.000 0.736 100 K HN 0.643 nan 8.250 nan 0.000 0.453 101 E N 0.147 120.412 120.200 0.110 0.000 2.358 101 E HA -0.140 4.212 4.350 0.003 0.000 0.195 101 E C 1.699 178.369 176.600 0.117 0.000 1.010 101 E CA 0.491 56.949 56.400 0.097 0.000 0.856 101 E CB -0.257 29.493 29.700 0.082 0.000 0.795 101 E HN 0.336 nan 8.360 nan 0.000 0.504 102 F N 1.346 121.289 119.950 -0.012 0.000 2.149 102 F HA 0.095 4.624 4.527 0.003 0.000 0.294 102 F C 1.746 177.529 175.800 -0.029 0.000 1.095 102 F CA 0.891 58.876 58.000 -0.025 0.000 1.276 102 F CB 0.099 39.074 39.000 -0.042 0.000 1.023 102 F HN -0.059 nan 8.300 nan 0.000 0.480 103 L N 0.288 121.362 121.223 -0.249 0.000 2.056 103 L HA -0.187 4.155 4.340 0.003 0.000 0.207 103 L C 1.884 178.670 176.870 -0.139 0.000 1.078 103 L CA 1.412 56.045 54.840 -0.344 0.000 0.749 103 L CB -0.837 41.001 42.059 -0.368 0.000 0.901 103 L HN 0.084 nan 8.230 nan 0.000 0.433 104 D N 0.261 120.666 120.400 0.008 0.000 2.219 104 D HA -0.118 4.524 4.640 0.003 0.000 0.205 104 D C 2.164 178.450 176.300 -0.024 0.000 0.970 104 D CA 1.227 55.255 54.000 0.046 0.000 0.851 104 D CB -0.006 40.841 40.800 0.080 0.000 0.943 104 D HN 0.303 nan 8.370 nan 0.000 0.488 105 A N 0.634 123.412 122.820 -0.070 0.000 1.897 105 A HA -0.130 4.192 4.320 0.003 0.000 0.215 105 A C 1.932 179.450 177.584 -0.110 0.000 1.181 105 A CA 1.158 53.153 52.037 -0.070 0.000 0.620 105 A CB -0.093 18.879 19.000 -0.048 0.000 0.821 105 A HN 0.145 nan 8.150 nan 0.000 0.443 106 N N -0.647 117.927 118.700 -0.211 0.000 2.530 106 N HA -0.003 4.739 4.740 0.003 0.000 0.216 106 N C 1.478 176.906 175.510 -0.137 0.000 1.031 106 N CA 0.830 53.763 53.050 -0.196 0.000 1.063 106 N CB -0.928 37.365 38.487 -0.323 0.000 1.346 106 N HN 0.247 nan 8.380 nan 0.000 0.515 107 L N 1.768 122.893 121.223 -0.165 0.000 2.386 107 L HA -0.129 4.213 4.340 0.003 0.000 0.220 107 L C 0.865 177.723 176.870 -0.020 0.000 1.115 107 L CA 0.812 55.608 54.840 -0.074 0.000 0.780 107 L CB -0.920 41.111 42.059 -0.047 0.000 0.902 107 L HN 0.192 nan 8.230 nan 0.000 0.442 108 A N 0.000 122.806 122.820 -0.023 0.000 2.254 108 A HA 0.000 4.322 4.320 0.003 0.000 0.244 108 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 108 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486