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 3e1b_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 0.160 120.736 120.570 0.010 0.000 3.094 2 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 2 I C 0.280 176.403 176.117 0.011 0.000 1.250 2 I CA 0.570 61.875 61.300 0.009 0.000 1.401 2 I CB 0.462 38.467 38.000 0.008 0.000 1.343 2 I HN 1.165 nan 8.210 nan 0.000 0.599 3 R N 2.386 122.891 120.500 0.009 0.000 2.469 3 R HA 0.227 4.567 4.340 -0.000 0.000 0.250 3 R C 0.981 177.285 176.300 0.008 0.000 0.909 3 R CA -0.011 56.094 56.100 0.009 0.000 1.050 3 R CB 0.365 30.669 30.300 0.007 0.000 1.256 3 R HN 0.803 nan 8.270 nan 0.000 0.550 4 E N 1.399 121.603 120.200 0.007 0.000 2.445 4 E HA -0.041 4.309 4.350 -0.000 0.000 0.189 4 E C -0.449 176.155 176.600 0.007 0.000 1.069 4 E CA 0.107 56.511 56.400 0.006 0.000 0.871 4 E CB 0.444 30.147 29.700 0.005 0.000 0.991 4 E HN 0.436 nan 8.360 nan 0.000 0.481 5 E N -0.355 119.850 120.200 0.008 0.000 2.243 5 E HA 0.285 4.635 4.350 -0.000 0.000 0.260 5 E C 0.653 177.258 176.600 0.010 0.000 0.985 5 E CA -0.847 55.559 56.400 0.009 0.000 0.858 5 E CB 0.931 30.638 29.700 0.011 0.000 1.210 5 E HN -0.252 nan 8.360 nan 0.000 0.411 6 R N 0.565 121.071 120.500 0.010 0.000 2.293 6 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 6 R C 1.749 178.056 176.300 0.012 0.000 1.091 6 R CA 0.739 56.844 56.100 0.010 0.000 1.004 6 R CB -0.875 29.430 30.300 0.010 0.000 0.865 6 R HN 0.808 nan 8.270 nan 0.000 0.469 7 L N 0.408 121.640 121.223 0.014 0.000 2.040 7 L HA -0.302 4.037 4.340 -0.000 0.000 0.228 7 L C 1.468 178.349 176.870 0.019 0.000 1.092 7 L CA 2.186 57.037 54.840 0.019 0.000 0.805 7 L CB -0.896 41.176 42.059 0.022 0.000 0.905 7 L HN 0.365 nan 8.230 nan 0.000 0.443 8 L N -0.708 120.525 121.223 0.016 0.000 2.353 8 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 8 L C 2.340 179.217 176.870 0.011 0.000 1.133 8 L CA 1.123 55.972 54.840 0.014 0.000 0.798 8 L CB -0.417 41.648 42.059 0.010 0.000 0.922 8 L HN 0.274 nan 8.230 nan 0.000 0.445 9 K N -1.158 119.248 120.400 0.009 0.000 2.399 9 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 9 K C 1.608 178.212 176.600 0.006 0.000 1.103 9 K CA 0.138 56.429 56.287 0.006 0.000 0.986 9 K CB 0.291 32.793 32.500 0.004 0.000 0.952 9 K HN -0.105 nan 8.250 nan 0.000 0.541 10 V N 1.024 120.944 119.914 0.009 0.000 2.720 10 V HA -0.031 4.089 4.120 -0.000 0.000 0.256 10 V C 0.618 176.716 176.094 0.007 0.000 1.082 10 V CA 1.188 63.493 62.300 0.009 0.000 1.101 10 V CB -0.093 31.737 31.823 0.011 0.000 0.693 10 V HN 0.121 nan 8.190 nan 0.000 0.479 11 L N -0.722 120.507 121.223 0.010 0.000 2.400 11 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 11 L C 0.226 177.096 176.870 0.001 0.000 1.061 11 L CA -0.710 54.134 54.840 0.008 0.000 0.799 11 L CB 1.219 43.292 42.059 0.024 0.000 1.240 11 L HN 0.036 nan 8.230 nan 0.000 0.461 12 R N -0.194 120.302 120.500 -0.006 0.000 3.018 12 R HA 0.685 5.025 4.340 -0.000 0.000 0.243 12 R C -0.725 175.579 176.300 0.007 0.000 1.315 12 R CA -0.496 55.599 56.100 -0.009 0.000 1.039 12 R CB 1.149 31.427 30.300 -0.036 0.000 1.315 12 R HN 0.720 nan 8.270 nan 0.000 0.492 13 A N 1.786 124.611 122.820 0.008 0.000 2.536 13 A HA 0.249 4.569 4.320 -0.000 0.000 0.234 13 A C -2.056 175.535 177.584 0.011 0.000 1.076 13 A CA -0.487 51.562 52.037 0.019 0.000 0.769 13 A CB -0.771 18.229 19.000 -0.000 0.000 1.020 13 A HN 0.390 nan 8.150 nan 0.000 0.508 14 P HA 0.018 nan 4.420 nan 0.000 0.267 14 P C 0.369 177.681 177.300 0.019 0.000 1.200 14 P CA 0.273 63.359 63.100 -0.023 0.000 0.772 14 P CB 0.259 31.916 31.700 -0.070 0.000 0.855 15 H N 1.872 120.878 119.070 -0.107 0.000 2.539 15 H HA 0.025 4.581 4.556 -0.000 0.000 0.269 15 H C 1.131 176.419 175.328 -0.066 0.000 0.980 15 H CA 0.041 56.033 56.048 -0.094 0.000 1.152 15 H CB 0.367 30.057 29.762 -0.120 0.000 1.407 15 H HN 0.145 nan 8.280 nan 0.000 0.564 16 V N 1.082 120.976 119.914 -0.033 0.000 1.999 16 V HA -0.331 3.789 4.120 -0.000 0.000 0.091 16 V C 0.590 176.667 176.094 -0.029 0.000 0.455 16 V CA 1.335 63.609 62.300 -0.043 0.000 1.384 16 V CB -1.476 30.312 31.823 -0.058 0.000 1.636 16 V HN 0.467 nan 8.190 nan 0.000 0.895 17 S N -0.664 115.030 115.700 -0.010 0.000 2.576 17 S HA 0.150 4.620 4.470 -0.000 0.000 0.272 17 S C 1.093 175.709 174.600 0.027 0.000 1.352 17 S CA 0.610 58.821 58.200 0.018 0.000 1.021 17 S CB 1.478 64.726 63.200 0.079 0.000 0.887 17 S HN 0.780 nan 8.310 nan 0.000 0.542 18 E N 2.640 122.861 120.200 0.034 0.000 2.187 18 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 18 E C 1.681 178.309 176.600 0.048 0.000 1.004 18 E CA 1.875 58.296 56.400 0.035 0.000 0.813 18 E CB -0.114 29.608 29.700 0.036 0.000 0.736 18 E HN 0.640 nan 8.360 nan 0.000 0.468 19 K N -0.711 119.731 120.400 0.072 0.000 2.281 19 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 19 K C 1.884 178.536 176.600 0.087 0.000 1.046 19 K CA 0.786 57.133 56.287 0.099 0.000 0.938 19 K CB -0.214 32.394 32.500 0.180 0.000 0.737 19 K HN 0.270 nan 8.250 nan 0.000 0.458 20 A N 0.183 123.039 122.820 0.060 0.000 1.978 20 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 20 A C 2.109 179.714 177.584 0.036 0.000 1.170 20 A CA 2.023 54.085 52.037 0.043 0.000 0.636 20 A CB -0.461 18.552 19.000 0.022 0.000 0.810 20 A HN 0.292 nan 8.150 nan 0.000 0.448 21 S N -0.735 114.985 115.700 0.033 0.000 2.336 21 S HA -0.117 4.353 4.470 -0.000 0.000 0.216 21 S C 2.193 176.811 174.600 0.030 0.000 1.032 21 S CA 2.129 60.345 58.200 0.027 0.000 0.973 21 S CB -0.528 62.687 63.200 0.024 0.000 0.888 21 S HN 0.807 nan 8.310 nan 0.000 0.455 22 T N -1.364 113.212 114.554 0.036 0.000 3.067 22 T HA 0.452 4.802 4.350 -0.000 0.000 0.261 22 T C 1.266 175.985 174.700 0.032 0.000 1.110 22 T CA 0.838 62.957 62.100 0.032 0.000 1.113 22 T CB 0.193 69.082 68.868 0.035 0.000 0.917 22 T HN 0.357 nan 8.240 nan 0.000 0.499 23 A N 0.846 123.691 122.820 0.041 0.000 2.048 23 A HA 0.536 4.856 4.320 -0.000 0.000 0.197 23 A C 1.055 178.659 177.584 0.034 0.000 1.486 23 A CA -0.443 51.616 52.037 0.036 0.000 1.029 23 A CB 0.058 19.085 19.000 0.046 0.000 1.101 23 A HN 0.450 nan 8.150 nan 0.000 0.470 24 M N 1.310 120.934 119.600 0.040 0.000 2.513 24 M HA 0.145 4.625 4.480 -0.000 0.000 0.341 24 M C 0.698 177.012 176.300 0.024 0.000 1.689 24 M CA 0.614 55.933 55.300 0.032 0.000 1.202 24 M CB 0.427 33.047 32.600 0.032 0.000 1.996 24 M HN 0.581 nan 8.290 nan 0.000 0.458 25 E N 3.523 123.734 120.200 0.019 0.000 3.596 25 E HA 0.063 4.413 4.350 -0.000 0.000 0.188 25 E C 0.731 177.339 176.600 0.014 0.000 1.232 25 E CA 0.575 56.984 56.400 0.015 0.000 1.460 25 E CB 0.439 30.146 29.700 0.013 0.000 1.513 25 E HN 0.601 nan 8.360 nan 0.000 0.530 26 K N -0.378 120.029 120.400 0.012 0.000 2.387 26 K HA 0.487 4.807 4.320 -0.000 0.000 0.203 26 K C -0.319 176.287 176.600 0.012 0.000 1.030 26 K CA -0.244 56.049 56.287 0.011 0.000 1.099 26 K CB 1.327 33.832 32.500 0.008 0.000 0.863 26 K HN -0.028 nan 8.250 nan 0.000 0.529 27 S N 0.560 116.268 115.700 0.014 0.000 2.607 27 S HA 0.320 4.790 4.470 -0.000 0.000 0.273 27 S C -1.178 173.434 174.600 0.020 0.000 1.148 27 S CA -0.998 57.211 58.200 0.015 0.000 0.833 27 S CB 1.380 64.587 63.200 0.012 0.000 1.130 27 S HN 0.178 nan 8.310 nan 0.000 0.470 28 N N 2.664 121.377 118.700 0.022 0.000 3.114 28 N HA 0.139 4.879 4.740 -0.000 0.000 0.289 28 N C -0.500 175.030 175.510 0.033 0.000 1.519 28 N CA -0.043 53.022 53.050 0.024 0.000 1.026 28 N CB 0.827 39.324 38.487 0.017 0.000 1.306 28 N HN 0.704 nan 8.380 nan 0.000 0.495 29 T N -0.635 113.949 114.554 0.051 0.000 4.282 29 T HA 0.131 4.481 4.350 -0.000 0.000 0.231 29 T C 0.474 175.254 174.700 0.134 0.000 1.004 29 T CA -0.322 61.833 62.100 0.093 0.000 1.146 29 T CB -0.604 68.316 68.868 0.088 0.000 1.285 29 T HN 0.137 nan 8.240 nan 0.000 0.971 30 I N 3.796 124.412 120.570 0.078 0.000 2.385 30 I HA 0.442 4.611 4.170 -0.000 0.000 0.294 30 I C 0.091 176.188 176.117 -0.033 0.000 0.988 30 I CA -1.489 59.822 61.300 0.019 0.000 1.265 30 I CB 1.494 39.477 38.000 -0.028 0.000 1.388 30 I HN 0.497 nan 8.210 nan 0.000 0.480 31 V N 6.604 126.441 119.914 -0.128 0.000 2.649 31 V HA 0.594 4.714 4.120 -0.000 0.000 0.292 31 V C -0.440 175.553 176.094 -0.168 0.000 1.055 31 V CA -0.441 61.679 62.300 -0.299 0.000 1.023 31 V CB 1.122 32.718 31.823 -0.378 0.000 0.992 31 V HN 0.737 nan 8.190 nan 0.000 0.480 32 L N 3.370 124.472 121.223 -0.202 0.000 2.250 32 L HA 0.840 5.180 4.340 -0.000 0.000 0.252 32 L C -0.374 176.391 176.870 -0.175 0.000 1.054 32 L CA -0.619 54.148 54.840 -0.122 0.000 0.856 32 L CB 2.206 44.203 42.059 -0.104 0.000 1.443 32 L HN 1.087 nan 8.230 nan 0.000 0.427 33 K N 0.453 120.800 120.400 -0.089 0.000 2.480 33 K HA 0.858 5.177 4.320 -0.000 0.000 0.258 33 K C -1.747 174.819 176.600 -0.056 0.000 0.990 33 K CA -0.749 55.470 56.287 -0.114 0.000 0.857 33 K CB 2.244 34.667 32.500 -0.128 0.000 1.384 33 K HN 0.538 nan 8.250 nan 0.000 0.446 34 V N -2.795 117.093 119.914 -0.043 0.000 3.087 34 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 34 V C -0.306 175.781 176.094 -0.012 0.000 1.187 34 V CA -0.915 61.373 62.300 -0.020 0.000 0.999 34 V CB 1.150 32.968 31.823 -0.008 0.000 1.049 34 V HN 1.122 nan 8.190 nan 0.000 0.431 35 A N 1.389 124.204 122.820 -0.007 0.000 2.250 35 A HA 0.540 4.860 4.320 -0.000 0.000 0.283 35 A C 1.141 178.730 177.584 0.010 0.000 1.206 35 A CA 0.161 52.195 52.037 -0.004 0.000 0.840 35 A CB 0.110 19.107 19.000 -0.005 0.000 1.220 35 A HN 1.038 nan 8.150 nan 0.000 0.505 36 K N -0.641 119.767 120.400 0.013 0.000 2.160 36 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 36 K C 0.839 177.448 176.600 0.016 0.000 1.047 36 K CA 1.845 58.143 56.287 0.019 0.000 0.930 36 K CB -0.140 32.370 32.500 0.016 0.000 0.720 36 K HN 0.656 nan 8.250 nan 0.000 0.450 37 D N 0.344 120.751 120.400 0.012 0.000 2.309 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 37 D C 0.153 176.460 176.300 0.013 0.000 0.968 37 D CA 0.570 54.576 54.000 0.011 0.000 0.882 37 D CB -0.064 40.742 40.800 0.009 0.000 0.918 37 D HN 0.183 nan 8.370 nan 0.000 0.503 38 A N 1.218 124.046 122.820 0.014 0.000 2.655 38 A HA 0.167 4.487 4.320 -0.000 0.000 0.297 38 A C 0.647 178.241 177.584 0.016 0.000 1.461 38 A CA 0.053 52.099 52.037 0.015 0.000 1.146 38 A CB -0.334 18.675 19.000 0.016 0.000 1.108 38 A HN -0.020 nan 8.150 nan 0.000 0.550 39 T N 0.939 115.501 114.554 0.014 0.000 2.910 39 T HA 0.152 4.502 4.350 -0.000 0.000 0.293 39 T C 1.441 176.149 174.700 0.014 0.000 1.015 39 T CA -0.298 61.810 62.100 0.014 0.000 1.094 39 T CB 0.627 69.502 68.868 0.012 0.000 0.968 39 T HN 0.711 nan 8.240 nan 0.000 0.521 40 K N 2.657 123.066 120.400 0.014 0.000 2.127 40 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 40 K C 2.173 178.781 176.600 0.014 0.000 1.047 40 K CA 1.667 57.963 56.287 0.015 0.000 0.927 40 K CB -0.582 31.926 32.500 0.014 0.000 0.716 40 K HN 0.721 nan 8.250 nan 0.000 0.450 41 A N 1.432 124.260 122.820 0.012 0.000 1.908 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 41 A C 1.852 179.444 177.584 0.012 0.000 1.181 41 A CA 1.793 53.837 52.037 0.011 0.000 0.627 41 A CB -0.415 18.591 19.000 0.010 0.000 0.818 41 A HN 0.375 nan 8.150 nan 0.000 0.445 42 E N -0.193 120.014 120.200 0.013 0.000 2.017 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 42 E C 2.018 178.627 176.600 0.015 0.000 0.997 42 E CA 1.300 57.708 56.400 0.013 0.000 0.804 42 E CB -0.768 28.939 29.700 0.013 0.000 0.757 42 E HN 0.737 nan 8.360 nan 0.000 0.448 43 I N 0.997 121.576 120.570 0.015 0.000 2.361 43 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 43 I C 2.400 178.526 176.117 0.015 0.000 1.133 43 I CA 1.298 62.607 61.300 0.014 0.000 1.413 43 I CB 0.017 38.025 38.000 0.012 0.000 1.073 43 I HN 0.038 nan 8.210 nan 0.000 0.424 44 K N 1.316 121.725 120.400 0.015 0.000 2.032 44 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 44 K C 2.069 178.679 176.600 0.017 0.000 1.048 44 K CA 1.754 58.050 56.287 0.015 0.000 0.927 44 K CB -0.295 32.213 32.500 0.014 0.000 0.712 44 K HN 0.426 nan 8.250 nan 0.000 0.441 45 A N 0.977 123.807 122.820 0.017 0.000 1.969 45 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 45 A C 2.255 179.854 177.584 0.024 0.000 1.169 45 A CA 1.621 53.669 52.037 0.019 0.000 0.635 45 A CB -0.779 18.231 19.000 0.016 0.000 0.810 45 A HN 0.537 nan 8.150 nan 0.000 0.445 46 A N -0.149 122.686 122.820 0.025 0.000 1.836 46 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 46 A C 2.175 179.787 177.584 0.047 0.000 1.214 46 A CA 2.258 54.315 52.037 0.034 0.000 0.636 46 A CB -1.411 17.606 19.000 0.028 0.000 0.847 46 A HN 0.521 nan 8.150 nan 0.000 0.451 47 V N 0.034 119.973 119.914 0.041 0.000 2.231 47 V HA -0.388 3.732 4.120 -0.000 0.000 0.250 47 V C 2.728 178.876 176.094 0.089 0.000 1.058 47 V CA 2.698 65.029 62.300 0.053 0.000 1.022 47 V CB -1.222 30.605 31.823 0.007 0.000 0.640 47 V HN 0.734 nan 8.190 nan 0.000 0.445 48 Q N 0.505 120.343 119.800 0.065 0.000 2.291 48 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 48 Q C 1.975 178.018 176.000 0.072 0.000 0.976 48 Q CA 1.690 57.534 55.803 0.070 0.000 0.875 48 Q CB -0.300 28.465 28.738 0.045 0.000 0.927 48 Q HN 0.848 nan 8.270 nan 0.000 0.450 49 K N -0.860 119.578 120.400 0.064 0.000 2.358 49 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 49 K C 1.220 177.855 176.600 0.058 0.000 1.025 49 K CA 0.059 56.377 56.287 0.052 0.000 1.104 49 K CB 0.444 32.965 32.500 0.036 0.000 0.855 49 K HN 0.095 nan 8.250 nan 0.000 0.531 50 L N -0.529 120.749 121.223 0.091 0.000 2.717 50 L HA 0.364 4.704 4.340 -0.000 0.000 0.239 50 L C 0.049 177.007 176.870 0.147 0.000 1.086 50 L CA 0.604 55.505 54.840 0.101 0.000 0.897 50 L CB 0.294 42.418 42.059 0.108 0.000 1.214 50 L HN 0.208 nan 8.230 nan 0.000 0.508 51 F N 0.398 120.358 119.950 0.017 0.000 2.825 51 F HA 0.245 4.772 4.527 -0.000 0.000 0.322 51 F C 1.033 176.852 175.800 0.031 0.000 1.127 51 F CA 0.061 58.075 58.000 0.024 0.000 1.164 51 F CB 0.469 39.482 39.000 0.022 0.000 1.101 51 F HN 0.090 nan 8.300 nan 0.000 0.529 52 E N -0.779 119.524 120.200 0.171 0.000 3.870 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.329 52 E C -0.026 176.644 176.600 0.117 0.000 0.702 52 E CA 1.024 57.491 56.400 0.111 0.000 1.174 52 E CB -1.472 28.271 29.700 0.072 0.000 1.619 52 E HN 0.194 nan 8.360 nan 0.000 0.441 53 V N -0.382 119.626 119.914 0.157 0.000 2.370 53 V HA 0.441 4.561 4.120 -0.000 0.000 0.283 53 V C 0.124 176.259 176.094 0.069 0.000 1.023 53 V CA -0.682 61.687 62.300 0.116 0.000 0.857 53 V CB 1.720 33.621 31.823 0.131 0.000 0.985 53 V HN 0.196 nan 8.190 nan 0.000 0.443 54 E N 3.508 123.737 120.200 0.049 0.000 2.417 54 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 54 E C -0.181 176.434 176.600 0.024 0.000 1.000 54 E CA -0.120 56.300 56.400 0.033 0.000 0.919 54 E CB 1.156 30.872 29.700 0.027 0.000 0.955 54 E HN 1.040 nan 8.360 nan 0.000 0.455 55 V N 1.422 121.347 119.914 0.020 0.000 3.102 55 V HA 0.466 4.586 4.120 -0.000 0.000 0.312 55 V C 0.147 176.249 176.094 0.013 0.000 1.135 55 V CA -0.601 61.708 62.300 0.014 0.000 1.022 55 V CB 2.041 33.870 31.823 0.009 0.000 1.056 55 V HN 0.738 nan 8.190 nan 0.000 0.436 56 E N 1.093 121.301 120.200 0.012 0.000 2.175 56 E HA 0.344 4.694 4.350 -0.000 0.000 0.193 56 E C -0.050 176.556 176.600 0.010 0.000 0.962 56 E CA 0.710 57.116 56.400 0.010 0.000 0.981 56 E CB 0.616 30.322 29.700 0.009 0.000 1.093 56 E HN 0.560 nan 8.360 nan 0.000 0.483 57 V N 1.455 121.376 119.914 0.011 0.000 2.769 57 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 57 V C -0.303 175.802 176.094 0.018 0.000 1.058 57 V CA -0.656 61.650 62.300 0.010 0.000 0.952 57 V CB 2.290 34.115 31.823 0.003 0.000 1.019 57 V HN -0.026 nan 8.190 nan 0.000 0.445 58 V N 3.097 123.022 119.914 0.019 0.000 2.686 58 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 58 V C -0.868 175.245 176.094 0.032 0.000 1.065 58 V CA -0.867 61.451 62.300 0.031 0.000 0.894 58 V CB 2.334 34.171 31.823 0.025 0.000 1.004 58 V HN 0.890 nan 8.190 nan 0.000 0.424 59 N N 1.732 120.465 118.700 0.055 0.000 2.399 59 N HA 0.516 5.256 4.740 -0.000 0.000 0.295 59 N C -0.384 175.175 175.510 0.081 0.000 1.048 59 N CA -0.288 52.795 53.050 0.055 0.000 0.886 59 N CB 2.084 40.589 38.487 0.030 0.000 1.185 59 N HN 0.684 nan 8.380 nan 0.000 0.487 60 T N 1.269 115.855 114.554 0.054 0.000 2.859 60 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 60 T C -1.102 173.631 174.700 0.054 0.000 1.005 60 T CA -0.486 61.645 62.100 0.052 0.000 1.025 60 T CB 0.276 69.165 68.868 0.033 0.000 0.977 60 T HN 0.212 nan 8.240 nan 0.000 0.458 61 L N 5.094 126.353 121.223 0.061 0.000 2.446 61 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 61 L C -0.223 176.678 176.870 0.052 0.000 0.975 61 L CA -0.711 54.166 54.840 0.062 0.000 0.848 61 L CB 2.128 44.245 42.059 0.097 0.000 1.225 61 L HN 0.429 nan 8.230 nan 0.000 0.410 62 V N 4.695 124.631 119.914 0.036 0.000 2.341 62 V HA 0.128 4.248 4.120 -0.000 0.000 0.248 62 V C 0.245 176.348 176.094 0.016 0.000 1.107 62 V CA -0.190 62.129 62.300 0.032 0.000 1.069 62 V CB 0.361 32.196 31.823 0.020 0.000 1.177 62 V HN 0.430 nan 8.190 nan 0.000 0.492 63 V N 6.015 125.946 119.914 0.029 0.000 2.439 63 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 63 V C 0.691 176.755 176.094 -0.049 0.000 1.039 63 V CA -0.693 61.578 62.300 -0.049 0.000 0.913 63 V CB 1.596 33.372 31.823 -0.079 0.000 0.983 63 V HN 0.795 nan 8.190 nan 0.000 0.460 64 K N 2.842 123.154 120.400 -0.147 0.000 2.758 64 K HA 0.256 4.575 4.320 -0.000 0.000 0.208 64 K C 0.855 177.357 176.600 -0.164 0.000 1.091 64 K CA -0.191 56.041 56.287 -0.091 0.000 1.059 64 K CB 1.185 33.654 32.500 -0.051 0.000 0.801 64 K HN 0.824 nan 8.250 nan 0.000 0.470 65 G N 2.486 111.030 108.800 -0.427 0.000 2.526 65 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.293 65 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.293 65 G C 0.168 174.980 174.900 -0.148 0.000 0.882 65 G CA 0.029 44.798 45.100 -0.552 0.000 1.656 65 G HN 0.134 nan 8.290 nan 0.000 0.474 66 K N 1.552 121.909 120.400 -0.070 0.000 2.586 66 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 66 K C -0.146 176.486 176.600 0.054 0.000 0.972 66 K CA 0.320 56.611 56.287 0.008 0.000 1.040 66 K CB 0.598 33.091 32.500 -0.013 0.000 0.870 66 K HN 0.299 nan 8.250 nan 0.000 0.497 67 V N 3.500 123.462 119.914 0.080 0.000 3.159 67 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 67 V C -1.791 174.342 176.094 0.066 0.000 1.190 67 V CA -0.757 61.594 62.300 0.086 0.000 1.037 67 V CB 2.194 34.091 31.823 0.123 0.000 1.060 67 V HN 1.000 nan 8.190 nan 0.000 0.437 68 K N 3.844 124.282 120.400 0.063 0.000 2.565 68 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 68 K C -0.808 175.831 176.600 0.066 0.000 0.956 68 K CA -0.678 55.647 56.287 0.063 0.000 0.809 68 K CB 2.036 34.568 32.500 0.054 0.000 1.267 68 K HN 0.628 nan 8.250 nan 0.000 0.438 69 R N 0.582 121.130 120.500 0.080 0.000 2.612 69 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 69 R C 0.661 177.042 176.300 0.136 0.000 0.943 69 R CA 0.513 56.661 56.100 0.081 0.000 1.036 69 R CB -0.305 30.028 30.300 0.055 0.000 1.520 69 R HN 0.784 nan 8.270 nan 0.000 0.563 70 H N -0.086 118.992 119.070 0.015 0.000 2.563 70 H HA 0.243 4.799 4.556 -0.000 0.000 0.272 70 H C 1.205 176.539 175.328 0.010 0.000 1.005 70 H CA 0.987 57.042 56.048 0.012 0.000 1.171 70 H CB 0.001 29.770 29.762 0.012 0.000 1.351 70 H HN 0.415 nan 8.280 nan 0.000 0.602 71 G N 0.328 109.160 108.800 0.055 0.000 4.236 71 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.222 71 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.222 71 G C 0.818 175.692 174.900 -0.043 0.000 1.354 71 G CA 0.581 45.671 45.100 -0.017 0.000 0.966 71 G HN 0.544 nan 8.290 nan 0.000 0.624 72 Q N 2.344 122.074 119.800 -0.116 0.000 2.442 72 Q HA 0.402 4.742 4.340 -0.000 0.000 0.244 72 Q C 1.639 177.630 176.000 -0.015 0.000 1.302 72 Q CA 1.132 56.880 55.803 -0.092 0.000 0.889 72 Q CB -0.390 28.238 28.738 -0.184 0.000 1.578 72 Q HN 0.490 nan 8.270 nan 0.000 0.526 73 R N 0.724 121.227 120.500 0.005 0.000 4.186 73 R HA -0.263 4.077 4.340 -0.000 0.000 0.374 73 R C 0.529 176.854 176.300 0.041 0.000 0.854 73 R CA 2.234 58.346 56.100 0.021 0.000 1.831 73 R CB -1.998 28.311 30.300 0.015 0.000 2.380 73 R HN 0.788 nan 8.270 nan 0.000 0.491 74 I N -4.912 115.699 120.570 0.068 0.000 3.170 74 I HA 0.769 4.939 4.170 -0.000 0.000 0.312 74 I C 0.805 176.979 176.117 0.095 0.000 1.085 74 I CA -0.093 61.252 61.300 0.076 0.000 0.999 74 I CB 2.355 40.401 38.000 0.075 0.000 1.233 74 I HN 0.027 nan 8.210 nan 0.000 0.467 75 G N 1.580 110.421 108.800 0.068 0.000 3.450 75 G HA2 0.469 4.429 3.960 -0.000 0.000 0.147 75 G HA3 0.469 4.429 3.960 -0.000 0.000 0.147 75 G C -0.314 174.606 174.900 0.035 0.000 1.269 75 G CA -0.499 44.630 45.100 0.049 0.000 1.388 75 G HN 0.617 nan 8.290 nan 0.000 0.731 76 R N -1.348 119.180 120.500 0.045 0.000 2.962 76 R HA 0.661 5.001 4.340 -0.000 0.000 0.256 76 R C 0.300 176.645 176.300 0.075 0.000 1.199 76 R CA -0.788 55.342 56.100 0.050 0.000 1.012 76 R CB 1.747 32.071 30.300 0.041 0.000 1.289 76 R HN 0.291 nan 8.270 nan 0.000 0.462 77 R N -0.085 120.468 120.500 0.089 0.000 2.492 77 R HA 0.131 4.471 4.340 -0.000 0.000 0.219 77 R C -0.056 176.363 176.300 0.199 0.000 0.886 77 R CA 0.780 56.961 56.100 0.135 0.000 1.003 77 R CB 0.650 31.005 30.300 0.093 0.000 1.345 77 R HN 0.690 nan 8.270 nan 0.000 0.631 78 S N 0.511 116.285 115.700 0.124 0.000 3.573 78 S HA -0.217 4.252 4.470 -0.000 0.000 0.659 78 S C 0.494 175.168 174.600 0.124 0.000 2.275 78 S CA 1.176 59.433 58.200 0.096 0.000 2.423 78 S CB -0.505 62.728 63.200 0.055 0.000 0.325 78 S HN 0.623 nan 8.310 nan 0.000 1.663 79 D N -0.079 120.369 120.400 0.079 0.000 2.117 79 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 79 D C 1.584 178.001 176.300 0.194 0.000 0.982 79 D CA 2.018 56.075 54.000 0.095 0.000 0.828 79 D CB -0.617 40.209 40.800 0.044 0.000 0.967 79 D HN 0.841 nan 8.370 nan 0.000 0.464 80 W N 0.700 122.006 121.300 0.010 0.000 0.764 80 W HA -0.396 4.264 4.660 0.000 0.000 0.224 80 W C 0.080 176.596 176.519 -0.005 0.000 1.033 80 W CA 2.062 59.416 57.345 0.015 0.000 0.992 80 W CB -1.161 28.309 29.460 0.017 0.000 1.776 80 W HN 0.097 nan 8.180 nan 0.000 0.507 81 K N 1.730 122.337 120.400 0.344 0.000 4.892 81 K HA -0.267 4.053 4.320 -0.000 0.000 0.344 81 K C 0.300 176.952 176.600 0.086 0.000 0.694 81 K CA 1.230 57.623 56.287 0.177 0.000 0.860 81 K CB -0.399 32.158 32.500 0.096 0.000 2.037 81 K HN 0.264 nan 8.250 nan 0.000 0.334 82 K N 1.257 121.700 120.400 0.072 0.000 2.286 82 K HA 0.334 4.654 4.320 -0.000 0.000 0.256 82 K C -0.304 176.246 176.600 -0.083 0.000 0.999 82 K CA 0.306 56.500 56.287 -0.154 0.000 0.908 82 K CB 0.587 32.982 32.500 -0.175 0.000 0.981 82 K HN 0.547 nan 8.250 nan 0.000 0.500 83 A N 1.869 124.601 122.820 -0.147 0.000 2.594 83 A HA 0.552 4.872 4.320 -0.000 0.000 0.291 83 A C -2.038 175.501 177.584 -0.075 0.000 1.105 83 A CA -0.682 51.340 52.037 -0.024 0.000 0.694 83 A CB 0.857 19.848 19.000 -0.015 0.000 1.291 83 A HN 0.609 nan 8.150 nan 0.000 0.410 84 Y N -0.141 120.139 120.300 -0.034 0.000 2.350 84 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 84 Y C 0.393 176.278 175.900 -0.026 0.000 0.961 84 Y CA -0.458 57.626 58.100 -0.027 0.000 1.100 84 Y CB 2.296 40.745 38.460 -0.018 0.000 1.179 84 Y HN 0.824 nan 8.280 nan 0.000 0.454 85 V N -0.534 119.447 119.914 0.111 0.000 3.126 85 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 85 V C -0.565 175.554 176.094 0.041 0.000 1.138 85 V CA -0.960 61.368 62.300 0.047 0.000 1.034 85 V CB 2.067 33.886 31.823 -0.006 0.000 1.075 85 V HN 0.761 nan 8.190 nan 0.000 0.442 86 T N 0.568 115.134 114.554 0.020 0.000 3.209 86 T HA 0.367 4.717 4.350 -0.000 0.000 0.366 86 T C 0.102 174.808 174.700 0.010 0.000 1.293 86 T CA -0.325 61.788 62.100 0.022 0.000 1.417 86 T CB 0.546 69.427 68.868 0.023 0.000 1.013 86 T HN 0.631 nan 8.240 nan 0.000 0.572 87 L N 2.578 123.803 121.223 0.004 0.000 3.301 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.269 87 L C 1.210 178.088 176.870 0.014 0.000 1.240 87 L CA 1.092 55.935 54.840 0.005 0.000 1.038 87 L CB -2.054 40.002 42.059 -0.005 0.000 1.406 87 L HN 0.800 nan 8.230 nan 0.000 0.409 88 K N -0.563 119.846 120.400 0.015 0.000 2.413 88 K HA -0.336 3.984 4.320 -0.000 0.000 0.244 88 K C 1.320 177.930 176.600 0.015 0.000 1.515 88 K CA 1.613 57.909 56.287 0.015 0.000 0.820 88 K CB -0.200 32.309 32.500 0.015 0.000 0.792 88 K HN 0.176 nan 8.250 nan 0.000 0.941 89 E N -0.579 119.630 120.200 0.014 0.000 2.023 89 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 89 E C 1.578 178.188 176.600 0.017 0.000 1.003 89 E CA 1.991 58.400 56.400 0.014 0.000 0.809 89 E CB -0.087 29.620 29.700 0.012 0.000 0.755 89 E HN 0.664 nan 8.360 nan 0.000 0.449 90 G N -0.516 108.296 108.800 0.018 0.000 3.873 90 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.232 90 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.232 90 G C 0.704 175.619 174.900 0.026 0.000 1.097 90 G CA 0.076 45.188 45.100 0.020 0.000 0.889 90 G HN 0.197 nan 8.290 nan 0.000 0.532 91 Q N 0.859 120.676 119.800 0.029 0.000 2.482 91 Q HA 0.059 4.399 4.340 -0.000 0.000 0.209 91 Q C 1.567 177.597 176.000 0.050 0.000 0.961 91 Q CA 0.459 56.285 55.803 0.039 0.000 0.945 91 Q CB -0.244 28.517 28.738 0.038 0.000 1.012 91 Q HN 0.178 nan 8.270 nan 0.000 0.515 92 N N 1.764 120.489 118.700 0.041 0.000 1.117 92 N HA -0.275 4.465 4.740 -0.000 0.000 0.123 92 N C 0.725 176.266 175.510 0.052 0.000 0.275 92 N CA 2.511 55.585 53.050 0.039 0.000 0.921 92 N CB -0.693 37.814 38.487 0.035 0.000 1.056 92 N HN 0.415 nan 8.380 nan 0.000 1.249 93 L N -0.631 120.629 121.223 0.062 0.000 3.333 93 L HA 0.273 4.613 4.340 -0.000 0.000 0.299 93 L C 0.120 177.053 176.870 0.104 0.000 1.256 93 L CA -0.152 54.733 54.840 0.075 0.000 1.037 93 L CB 0.579 42.667 42.059 0.049 0.000 1.423 93 L HN 0.004 nan 8.230 nan 0.000 0.605 94 D N 0.078 120.550 120.400 0.120 0.000 2.403 94 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 94 D C 1.203 177.639 176.300 0.226 0.000 0.995 94 D CA 1.169 55.246 54.000 0.129 0.000 0.928 94 D CB 0.272 41.129 40.800 0.095 0.000 0.887 94 D HN 0.325 nan 8.370 nan 0.000 0.529 95 F N -0.887 119.083 119.950 0.033 0.000 2.334 95 F HA 0.268 4.795 4.527 -0.000 0.000 0.269 95 F C 0.003 175.823 175.800 0.034 0.000 0.879 95 F CA -0.109 57.908 58.000 0.029 0.000 1.102 95 F CB 0.431 39.449 39.000 0.029 0.000 1.032 95 F HN -0.260 nan 8.300 nan 0.000 0.782 96 V N 0.726 120.639 119.914 -0.002 0.000 2.864 96 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 96 V C -0.170 175.946 176.094 0.037 0.000 1.073 96 V CA -0.405 61.855 62.300 -0.066 0.000 0.956 96 V CB 1.538 33.320 31.823 -0.069 0.000 1.023 96 V HN 0.331 nan 8.190 nan 0.000 0.435 97 G N 3.233 112.042 108.800 0.016 0.000 2.696 97 G HA2 0.441 4.401 3.960 -0.000 0.000 0.329 97 G HA3 0.441 4.401 3.960 -0.000 0.000 0.329 97 G C 0.669 175.597 174.900 0.046 0.000 0.973 97 G CA 0.117 45.235 45.100 0.030 0.000 1.257 97 G HN 1.312 nan 8.290 nan 0.000 0.456 98 G N 1.487 110.341 108.800 0.091 0.000 3.318 98 G HA2 0.380 4.340 3.960 -0.000 0.000 0.230 98 G HA3 0.380 4.340 3.960 -0.000 0.000 0.230 98 G C 1.019 175.954 174.900 0.058 0.000 1.317 98 G CA 0.540 45.720 45.100 0.132 0.000 1.197 98 G HN 0.934 nan 8.290 nan 0.000 0.514 99 A N 0.000 122.834 122.820 0.023 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 99 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486