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 3kcr_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N -0.380 120.190 120.570 0.000 0.000 5.061 2 I HA 0.173 4.343 4.170 -0.000 0.000 0.336 2 I C 0.481 176.598 176.117 0.001 0.000 1.247 2 I CA 0.251 61.551 61.300 0.001 0.000 1.418 2 I CB 0.466 38.466 38.000 -0.000 0.000 1.467 2 I HN 0.216 nan 8.210 nan 0.000 0.510 3 R N -0.390 120.110 120.500 0.000 0.000 2.762 3 R HA 0.772 5.112 4.340 -0.000 0.000 0.271 3 R C -1.525 174.775 176.300 0.000 0.000 1.038 3 R CA -0.765 55.336 56.100 0.001 0.000 0.906 3 R CB 1.252 31.552 30.300 -0.000 0.000 1.259 3 R HN -0.256 nan 8.270 nan 0.000 0.457 4 E N 0.223 120.423 120.200 0.000 0.000 2.314 4 E HA 0.120 4.470 4.350 -0.000 0.000 0.272 4 E C -0.548 176.051 176.600 -0.001 0.000 0.884 4 E CA -0.531 55.869 56.400 0.000 0.000 0.753 4 E CB 2.090 31.792 29.700 0.002 0.000 1.213 4 E HN 0.835 nan 8.360 nan 0.000 0.432 5 E N 1.481 121.679 120.200 -0.003 0.000 2.418 5 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 5 E C 1.042 177.641 176.600 -0.002 0.000 1.026 5 E CA 0.560 56.957 56.400 -0.005 0.000 0.862 5 E CB 0.009 29.705 29.700 -0.006 0.000 0.799 5 E HN 0.271 nan 8.360 nan 0.000 0.518 6 R N 0.583 121.083 120.500 0.000 0.000 2.127 6 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 6 R C 1.069 177.372 176.300 0.005 0.000 1.134 6 R CA 1.001 57.102 56.100 0.003 0.000 0.975 6 R CB -0.204 30.099 30.300 0.005 0.000 0.865 6 R HN 0.217 nan 8.270 nan 0.000 0.447 7 L N 1.143 122.369 121.223 0.005 0.000 3.100 7 L HA 0.253 4.593 4.340 -0.000 0.000 0.259 7 L C 0.081 176.954 176.870 0.005 0.000 1.316 7 L CA -0.080 54.765 54.840 0.008 0.000 0.992 7 L CB 0.688 42.754 42.059 0.012 0.000 1.390 7 L HN 0.103 nan 8.230 nan 0.000 0.550 8 L N -0.435 120.788 121.223 -0.000 0.000 3.358 8 L HA 0.261 4.601 4.340 -0.000 0.000 0.301 8 L C 0.572 177.438 176.870 -0.007 0.000 1.276 8 L CA 0.095 54.932 54.840 -0.006 0.000 1.028 8 L CB 0.356 42.407 42.059 -0.012 0.000 1.421 8 L HN 0.193 nan 8.230 nan 0.000 0.604 9 K N 0.185 120.584 120.400 -0.001 0.000 2.934 9 K HA 0.171 4.491 4.320 -0.000 0.000 0.210 9 K C 1.088 177.689 176.600 0.003 0.000 1.122 9 K CA -0.048 56.238 56.287 -0.002 0.000 1.033 9 K CB 1.122 33.621 32.500 -0.001 0.000 0.779 9 K HN 0.103 nan 8.250 nan 0.000 0.459 10 V N -2.064 117.854 119.914 0.006 0.000 3.506 10 V HA 0.150 4.270 4.120 -0.000 0.000 0.263 10 V C 0.809 176.909 176.094 0.011 0.000 1.203 10 V CA -0.170 62.138 62.300 0.013 0.000 1.133 10 V CB -0.401 31.434 31.823 0.020 0.000 0.802 10 V HN 0.268 nan 8.190 nan 0.000 0.459 11 L N 2.046 123.271 121.223 0.003 0.000 2.477 11 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 11 L C 1.339 178.197 176.870 -0.019 0.000 1.157 11 L CA 0.399 55.237 54.840 -0.004 0.000 0.889 11 L CB 0.396 42.452 42.059 -0.005 0.000 1.158 11 L HN 0.216 nan 8.230 nan 0.000 0.473 12 R N 3.800 124.280 120.500 -0.035 0.000 2.507 12 R HA 0.541 4.881 4.340 -0.000 0.000 0.230 12 R C -0.447 175.786 176.300 -0.111 0.000 0.897 12 R CA 0.198 56.258 56.100 -0.067 0.000 1.006 12 R CB 0.876 31.134 30.300 -0.070 0.000 1.341 12 R HN 0.654 nan 8.270 nan 0.000 0.604 13 A N 1.619 124.368 122.820 -0.118 0.000 2.592 13 A HA 0.322 4.642 4.320 -0.000 0.000 0.300 13 A C -3.001 174.487 177.584 -0.160 0.000 0.994 13 A CA -1.177 50.765 52.037 -0.158 0.000 0.707 13 A CB 0.991 19.843 19.000 -0.248 0.000 1.273 13 A HN -0.141 nan 8.150 nan 0.000 0.413 14 P HA 0.465 nan 4.420 nan 0.000 0.285 14 P C -0.472 176.730 177.300 -0.164 0.000 1.259 14 P CA 0.279 63.322 63.100 -0.097 0.000 0.794 14 P CB 0.407 32.078 31.700 -0.049 0.000 0.940 15 H N 0.298 119.320 119.070 -0.081 0.000 2.801 15 H HA 0.340 4.896 4.556 -0.000 0.000 0.377 15 H C 0.936 176.230 175.328 -0.056 0.000 1.304 15 H CA 0.353 56.359 56.048 -0.070 0.000 1.451 15 H CB 0.251 29.970 29.762 -0.073 0.000 1.474 15 H HN 0.303 nan 8.280 nan 0.000 0.620 16 V N -3.846 116.118 119.914 0.084 0.000 3.156 16 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 16 V C -0.438 175.685 176.094 0.048 0.000 1.468 16 V CA -0.875 61.447 62.300 0.036 0.000 1.047 16 V CB 1.614 33.437 31.823 -0.002 0.000 1.078 16 V HN 0.994 nan 8.190 nan 0.000 0.468 17 S N 0.284 116.002 115.700 0.029 0.000 3.235 17 S HA 0.006 4.476 4.470 -0.000 0.000 0.853 17 S C 0.369 174.990 174.600 0.034 0.000 1.080 17 S CA 1.174 59.391 58.200 0.028 0.000 1.163 17 S CB -0.843 62.374 63.200 0.028 0.000 0.812 17 S HN 2.539 nan 8.310 nan 0.000 0.260 18 E N 1.480 121.696 120.200 0.027 0.000 3.690 18 E HA -0.366 3.984 4.350 -0.000 0.000 0.334 18 E C 0.188 176.805 176.600 0.028 0.000 1.573 18 E CA 1.547 57.962 56.400 0.026 0.000 2.133 18 E CB -0.783 28.932 29.700 0.025 0.000 1.887 18 E HN 1.005 nan 8.360 nan 0.000 0.425 19 K N 1.559 121.976 120.400 0.029 0.000 2.414 19 K HA 0.341 4.661 4.320 -0.000 0.000 0.272 19 K C -0.004 176.622 176.600 0.044 0.000 0.993 19 K CA 0.112 56.418 56.287 0.032 0.000 0.964 19 K CB 0.738 33.255 32.500 0.028 0.000 0.925 19 K HN 1.449 nan 8.250 nan 0.000 0.487 20 A N 1.854 124.703 122.820 0.049 0.000 2.482 20 A HA -0.096 4.224 4.320 -0.000 0.000 0.283 20 A C 0.182 177.799 177.584 0.054 0.000 1.411 20 A CA 0.434 52.513 52.037 0.071 0.000 0.725 20 A CB -1.996 17.069 19.000 0.109 0.000 1.140 20 A HN 0.789 nan 8.150 nan 0.000 0.375 21 S N -1.592 114.131 115.700 0.038 0.000 2.702 21 S HA 0.048 4.518 4.470 -0.000 0.000 0.257 21 S C 1.453 176.061 174.600 0.013 0.000 0.981 21 S CA 0.743 58.956 58.200 0.022 0.000 1.414 21 S CB 0.146 63.358 63.200 0.021 0.000 1.239 21 S HN 1.740 nan 8.310 nan 0.000 0.676 22 T N -0.474 114.092 114.554 0.020 0.000 3.085 22 T HA 0.525 4.875 4.350 -0.000 0.000 0.263 22 T C 1.029 175.733 174.700 0.008 0.000 1.127 22 T CA 0.938 63.046 62.100 0.014 0.000 1.103 22 T CB 0.210 69.090 68.868 0.019 0.000 0.921 22 T HN 0.642 nan 8.240 nan 0.000 0.510 23 A N -0.158 122.667 122.820 0.009 0.000 2.379 23 A HA 0.295 4.615 4.320 -0.000 0.000 0.221 23 A C 1.014 178.609 177.584 0.018 0.000 2.885 23 A CA -0.061 51.980 52.037 0.005 0.000 1.616 23 A CB -0.848 18.158 19.000 0.010 0.000 0.175 23 A HN 0.264 nan 8.150 nan 0.000 0.587 24 M N -0.537 119.074 119.600 0.019 0.000 2.292 24 M HA 0.396 4.876 4.480 -0.000 0.000 0.286 24 M C 0.773 177.039 176.300 -0.056 0.000 1.002 24 M CA 0.596 55.912 55.300 0.026 0.000 1.029 24 M CB -0.455 32.187 32.600 0.070 0.000 1.537 24 M HN 0.435 nan 8.290 nan 0.000 0.543 25 E N 0.695 120.871 120.200 -0.039 0.000 2.679 25 E HA 0.123 4.473 4.350 -0.000 0.000 0.221 25 E C -0.037 176.535 176.600 -0.048 0.000 0.928 25 E CA 0.056 56.430 56.400 -0.044 0.000 1.296 25 E CB 1.411 31.099 29.700 -0.020 0.000 1.235 25 E HN 0.426 nan 8.360 nan 0.000 0.622 26 K N -0.693 119.679 120.400 -0.046 0.000 2.495 26 K HA 0.702 5.022 4.320 -0.000 0.000 0.268 26 K C -0.198 176.367 176.600 -0.059 0.000 1.008 26 K CA -0.595 55.658 56.287 -0.057 0.000 0.882 26 K CB 1.995 34.471 32.500 -0.040 0.000 1.443 26 K HN -0.097 nan 8.250 nan 0.000 0.447 27 S N -0.070 115.585 115.700 -0.074 0.000 3.245 27 S HA -0.224 4.246 4.470 -0.000 0.000 0.631 27 S C -0.376 174.172 174.600 -0.086 0.000 2.821 27 S CA 0.584 58.741 58.200 -0.072 0.000 3.266 27 S CB -1.490 61.687 63.200 -0.039 0.000 0.314 27 S HN 0.877 nan 8.310 nan 0.000 1.621 28 N N 2.333 120.999 118.700 -0.057 0.000 2.508 28 N HA 0.337 5.077 4.740 -0.000 0.000 0.264 28 N C -0.576 174.924 175.510 -0.017 0.000 1.216 28 N CA 0.955 53.981 53.050 -0.041 0.000 0.943 28 N CB 0.373 38.848 38.487 -0.020 0.000 1.113 28 N HN 0.795 nan 8.380 nan 0.000 0.447 29 T N 0.663 115.216 114.554 -0.001 0.000 0.618 29 T HA -0.144 4.206 4.350 -0.000 0.000 0.766 29 T C -0.492 174.202 174.700 -0.010 0.000 0.991 29 T CA 0.134 62.252 62.100 0.031 0.000 4.037 29 T CB -0.920 68.000 68.868 0.087 0.000 2.281 29 T HN 0.598 nan 8.240 nan 0.000 0.395 30 I N 3.176 123.724 120.570 -0.035 0.000 2.827 30 I HA 0.814 4.984 4.170 -0.000 0.000 0.298 30 I C -1.292 174.728 176.117 -0.161 0.000 1.235 30 I CA -0.855 60.395 61.300 -0.084 0.000 1.021 30 I CB 1.905 39.864 38.000 -0.070 0.000 1.259 30 I HN 0.584 nan 8.210 nan 0.000 0.427 31 V N 7.913 127.701 119.914 -0.210 0.000 2.733 31 V HA 0.809 4.929 4.120 -0.000 0.000 0.306 31 V C -1.600 174.514 176.094 0.032 0.000 1.084 31 V CA -0.363 61.729 62.300 -0.347 0.000 0.905 31 V CB 2.023 33.281 31.823 -0.941 0.000 1.010 31 V HN 0.722 nan 8.190 nan 0.000 0.424 32 L N 2.892 124.228 121.223 0.188 0.000 2.700 32 L HA 0.602 4.942 4.340 -0.000 0.000 0.255 32 L C -0.917 176.059 176.870 0.176 0.000 0.933 32 L CA -1.127 53.823 54.840 0.182 0.000 0.920 32 L CB 1.808 43.889 42.059 0.036 0.000 1.472 32 L HN 0.446 nan 8.230 nan 0.000 0.426 33 K N 2.150 122.571 120.400 0.035 0.000 2.402 33 K HA 0.358 4.678 4.320 -0.000 0.000 0.279 33 K C -0.363 176.262 176.600 0.042 0.000 1.082 33 K CA 0.132 56.448 56.287 0.049 0.000 1.080 33 K CB 0.485 32.914 32.500 -0.119 0.000 0.899 33 K HN 0.518 nan 8.250 nan 0.000 0.469 34 V N 1.199 121.164 119.914 0.084 0.000 2.357 34 V HA 0.697 4.817 4.120 -0.000 0.000 0.281 34 V C 0.481 176.618 176.094 0.072 0.000 1.015 34 V CA -0.483 61.856 62.300 0.065 0.000 0.827 34 V CB 0.331 32.192 31.823 0.064 0.000 1.018 34 V HN 0.972 nan 8.190 nan 0.000 0.432 35 A N 4.729 127.584 122.820 0.060 0.000 5.695 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.297 35 A C 1.341 178.976 177.584 0.085 0.000 1.947 35 A CA 1.799 53.873 52.037 0.062 0.000 0.717 35 A CB -1.311 17.717 19.000 0.047 0.000 1.252 35 A HN 0.890 nan 8.150 nan 0.000 0.378 36 K N -0.397 120.046 120.400 0.072 0.000 2.598 36 K HA 0.114 4.434 4.320 -0.000 0.000 0.214 36 K C 0.528 177.160 176.600 0.055 0.000 1.575 36 K CA 0.848 57.181 56.287 0.076 0.000 1.042 36 K CB 0.590 33.130 32.500 0.067 0.000 1.338 36 K HN 0.882 nan 8.250 nan 0.000 0.590 37 D N 0.329 120.756 120.400 0.045 0.000 2.469 37 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 37 D C 0.837 177.161 176.300 0.040 0.000 1.135 37 D CA 0.549 54.571 54.000 0.037 0.000 0.834 37 D CB 0.563 41.379 40.800 0.027 0.000 1.009 37 D HN 0.003 nan 8.370 nan 0.000 0.507 38 A N 0.685 123.533 122.820 0.047 0.000 5.483 38 A HA -0.295 4.025 4.320 -0.000 0.000 0.309 38 A C 1.258 178.863 177.584 0.036 0.000 1.898 38 A CA 2.800 54.864 52.037 0.045 0.000 0.716 38 A CB -1.895 17.135 19.000 0.049 0.000 1.309 38 A HN 0.742 nan 8.150 nan 0.000 0.380 39 T N -2.242 112.332 114.554 0.033 0.000 3.526 39 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 39 T C 0.248 174.964 174.700 0.027 0.000 0.872 39 T CA 1.343 63.459 62.100 0.027 0.000 0.843 39 T CB -0.391 68.491 68.868 0.023 0.000 1.227 39 T HN 1.386 nan 8.240 nan 0.000 0.776 40 K N 0.613 121.032 120.400 0.032 0.000 3.016 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.262 40 K C 0.591 177.208 176.600 0.028 0.000 1.043 40 K CA 0.756 57.062 56.287 0.032 0.000 0.761 40 K CB -1.632 30.887 32.500 0.030 0.000 1.230 40 K HN 0.588 nan 8.250 nan 0.000 0.485 41 A N -0.254 122.583 122.820 0.027 0.000 1.655 41 A HA 0.068 4.388 4.320 -0.000 0.000 0.180 41 A C 0.682 178.279 177.584 0.021 0.000 1.582 41 A CA -0.287 51.764 52.037 0.022 0.000 1.292 41 A CB 0.388 19.399 19.000 0.018 0.000 1.144 41 A HN 0.231 nan 8.150 nan 0.000 0.609 42 E N 0.502 120.714 120.200 0.019 0.000 2.403 42 E HA 0.180 4.530 4.350 -0.000 0.000 0.188 42 E C 0.792 177.405 176.600 0.021 0.000 1.056 42 E CA 0.520 56.929 56.400 0.015 0.000 0.892 42 E CB -0.018 29.688 29.700 0.011 0.000 1.049 42 E HN 0.785 nan 8.360 nan 0.000 0.465 43 I N -2.363 118.225 120.570 0.029 0.000 4.018 43 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 43 I C 1.606 177.751 176.117 0.047 0.000 1.327 43 I CA -0.097 61.226 61.300 0.038 0.000 1.100 43 I CB 0.250 38.275 38.000 0.043 0.000 1.025 43 I HN -0.140 nan 8.210 nan 0.000 0.396 44 K N 1.259 121.684 120.400 0.041 0.000 2.402 44 K HA 0.543 4.863 4.320 -0.000 0.000 0.203 44 K C 1.111 177.735 176.600 0.041 0.000 1.077 44 K CA 0.567 56.883 56.287 0.048 0.000 1.051 44 K CB 0.701 33.227 32.500 0.044 0.000 0.907 44 K HN 0.158 nan 8.250 nan 0.000 0.554 45 A N 0.730 123.566 122.820 0.026 0.000 2.571 45 A HA 0.580 4.900 4.320 -0.000 0.000 0.274 45 A C 1.352 178.935 177.584 -0.002 0.000 1.196 45 A CA 0.074 52.119 52.037 0.013 0.000 0.957 45 A CB 0.436 19.442 19.000 0.009 0.000 1.150 45 A HN 0.305 nan 8.150 nan 0.000 0.539 46 A N -0.377 122.443 122.820 -0.001 0.000 2.431 46 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 46 A C 1.189 178.742 177.584 -0.051 0.000 1.230 46 A CA 0.989 53.011 52.037 -0.024 0.000 0.928 46 A CB -0.087 18.907 19.000 -0.009 0.000 1.006 46 A HN 1.018 nan 8.150 nan 0.000 0.520 47 V N -3.916 115.990 119.914 -0.013 0.000 3.432 47 V HA 0.232 4.351 4.120 -0.000 0.000 0.298 47 V C 1.274 177.376 176.094 0.013 0.000 1.464 47 V CA 0.695 62.997 62.300 0.003 0.000 1.046 47 V CB -0.210 31.754 31.823 0.234 0.000 0.887 47 V HN 0.393 nan 8.190 nan 0.000 0.441 48 Q N 1.974 121.773 119.800 -0.003 0.000 2.356 48 Q HA 0.186 4.526 4.340 -0.000 0.000 0.205 48 Q C 1.636 177.611 176.000 -0.042 0.000 0.901 48 Q CA 0.463 56.268 55.803 0.004 0.000 0.938 48 Q CB 0.365 29.114 28.738 0.018 0.000 1.081 48 Q HN 0.852 nan 8.270 nan 0.000 0.517 49 K N -0.817 119.530 120.400 -0.088 0.000 2.498 49 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 49 K C 0.529 177.010 176.600 -0.198 0.000 1.033 49 K CA 0.023 56.246 56.287 -0.107 0.000 1.138 49 K CB 0.824 33.275 32.500 -0.082 0.000 0.860 49 K HN 0.059 nan 8.250 nan 0.000 0.490 50 L N -1.470 119.555 121.223 -0.330 0.000 3.503 50 L HA 0.388 4.728 4.340 -0.000 0.000 0.327 50 L C 0.046 176.367 176.870 -0.916 0.000 1.108 50 L CA 0.494 54.941 54.840 -0.654 0.000 1.214 50 L CB 0.810 42.317 42.059 -0.920 0.000 1.806 50 L HN 0.210 nan 8.230 nan 0.000 0.610 51 F N -0.968 118.983 119.950 0.002 0.000 2.995 51 F HA 0.282 4.809 4.527 -0.000 0.000 0.382 51 F C 0.517 176.319 175.800 0.004 0.000 1.019 51 F CA -0.111 57.891 58.000 0.003 0.000 1.078 51 F CB 0.772 39.774 39.000 0.003 0.000 1.192 51 F HN -0.200 nan 8.300 nan 0.000 0.553 52 E N 0.109 120.372 120.200 0.105 0.000 3.547 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.309 52 E C -0.228 176.427 176.600 0.091 0.000 0.855 52 E CA 0.751 57.192 56.400 0.068 0.000 1.122 52 E CB -2.475 27.256 29.700 0.051 0.000 1.569 52 E HN 0.294 nan 8.360 nan 0.000 0.429 53 V N -1.221 118.778 119.914 0.141 0.000 2.508 53 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 53 V C 1.150 177.293 176.094 0.082 0.000 1.041 53 V CA -0.077 62.294 62.300 0.118 0.000 1.016 53 V CB 1.185 33.094 31.823 0.144 0.000 0.984 53 V HN 0.017 nan 8.190 nan 0.000 0.478 54 E N 3.179 123.414 120.200 0.058 0.000 2.479 54 E HA 0.381 4.731 4.350 -0.000 0.000 0.193 54 E C -0.143 176.483 176.600 0.044 0.000 1.049 54 E CA 0.068 56.494 56.400 0.044 0.000 0.870 54 E CB 0.395 30.115 29.700 0.033 0.000 0.944 54 E HN 0.715 nan 8.360 nan 0.000 0.492 55 V N 1.628 121.572 119.914 0.051 0.000 3.418 55 V HA -0.243 3.877 4.120 -0.000 0.000 0.479 55 V C 1.214 177.331 176.094 0.038 0.000 0.682 55 V CA 0.623 62.953 62.300 0.049 0.000 2.011 55 V CB -0.938 30.918 31.823 0.055 0.000 2.457 55 V HN 0.393 nan 8.190 nan 0.000 0.501 56 E N 1.841 122.061 120.200 0.033 0.000 2.085 56 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 56 E C 0.758 177.375 176.600 0.028 0.000 0.994 56 E CA 1.851 58.267 56.400 0.027 0.000 0.801 56 E CB 0.369 30.082 29.700 0.023 0.000 0.743 56 E HN 0.683 nan 8.360 nan 0.000 0.453 57 V N 0.497 120.432 119.914 0.035 0.000 2.711 57 V HA 0.242 4.362 4.120 -0.000 0.000 0.304 57 V C -1.203 174.919 176.094 0.046 0.000 1.097 57 V CA -0.785 61.536 62.300 0.035 0.000 0.906 57 V CB 1.925 33.766 31.823 0.030 0.000 1.015 57 V HN -0.103 nan 8.190 nan 0.000 0.427 58 V N 8.526 128.465 119.914 0.043 0.000 2.461 58 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 58 V C -0.106 176.018 176.094 0.051 0.000 1.047 58 V CA 0.154 62.484 62.300 0.049 0.000 0.955 58 V CB 1.112 32.961 31.823 0.043 0.000 0.988 58 V HN 1.006 nan 8.190 nan 0.000 0.471 59 N N 3.369 122.109 118.700 0.067 0.000 2.697 59 N HA 0.692 5.432 4.740 -0.000 0.000 0.272 59 N C -0.923 174.636 175.510 0.082 0.000 1.381 59 N CA -0.340 52.753 53.050 0.072 0.000 0.797 59 N CB 2.559 41.101 38.487 0.092 0.000 1.523 59 N HN 0.794 nan 8.380 nan 0.000 0.518 60 T N -1.909 112.692 114.554 0.080 0.000 2.868 60 T HA 0.762 5.112 4.350 -0.000 0.000 0.306 60 T C -0.857 173.895 174.700 0.087 0.000 1.224 60 T CA -0.921 61.228 62.100 0.083 0.000 1.012 60 T CB 1.444 70.349 68.868 0.061 0.000 1.221 60 T HN 0.570 nan 8.240 nan 0.000 0.499 61 L N -0.778 120.504 121.223 0.097 0.000 2.705 61 L HA 0.743 5.083 4.340 -0.000 0.000 0.260 61 L C -1.338 175.584 176.870 0.086 0.000 0.921 61 L CA -1.372 53.516 54.840 0.079 0.000 0.948 61 L CB 1.125 43.225 42.059 0.069 0.000 1.427 61 L HN 0.573 nan 8.230 nan 0.000 0.432 62 V N 2.485 122.432 119.914 0.056 0.000 2.924 62 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 62 V C 0.570 176.685 176.094 0.036 0.000 1.073 62 V CA -0.075 62.251 62.300 0.043 0.000 1.098 62 V CB 1.318 33.142 31.823 0.000 0.000 1.000 62 V HN 0.643 nan 8.190 nan 0.000 0.484 63 V N 1.756 121.688 119.914 0.030 0.000 2.448 63 V HA 0.888 5.008 4.120 -0.000 0.000 0.295 63 V C -0.496 175.585 176.094 -0.020 0.000 1.025 63 V CA -0.784 61.552 62.300 0.060 0.000 0.859 63 V CB 1.478 33.416 31.823 0.192 0.000 0.988 63 V HN 0.984 nan 8.190 nan 0.000 0.431 64 K N 2.613 123.012 120.400 -0.002 0.000 2.482 64 K HA 0.908 5.228 4.320 -0.000 0.000 0.257 64 K C -0.355 176.241 176.600 -0.006 0.000 0.969 64 K CA -0.294 55.972 56.287 -0.033 0.000 0.842 64 K CB 1.811 34.291 32.500 -0.034 0.000 1.359 64 K HN 2.236 nan 8.250 nan 0.000 0.441 65 G N 1.616 110.405 108.800 -0.018 0.000 2.421 65 G HA2 0.092 4.052 3.960 -0.000 0.000 0.360 65 G HA3 0.092 4.052 3.960 -0.000 0.000 0.360 65 G C -1.079 173.823 174.900 0.004 0.000 1.219 65 G CA -0.303 44.797 45.100 -0.000 0.000 1.257 65 G HN 0.861 nan 8.290 nan 0.000 0.609 66 K N -1.100 119.295 120.400 -0.009 0.000 6.750 66 K HA -0.076 4.244 4.320 -0.000 0.000 0.600 66 K C 0.726 177.326 176.600 0.001 0.000 2.563 66 K CA 0.473 56.760 56.287 -0.000 0.000 2.004 66 K CB -0.516 31.994 32.500 0.016 0.000 2.501 66 K HN 1.880 nan 8.250 nan 0.000 0.183 67 V N 0.664 120.579 119.914 0.002 0.000 2.881 67 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 67 V C 0.467 176.589 176.094 0.046 0.000 1.070 67 V CA 0.204 62.513 62.300 0.015 0.000 1.074 67 V CB 1.461 33.289 31.823 0.008 0.000 1.012 67 V HN 0.827 nan 8.190 nan 0.000 0.482 68 K N 1.498 121.943 120.400 0.074 0.000 2.007 68 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 68 K C -0.551 176.118 176.600 0.115 0.000 0.799 68 K CA -1.014 55.328 56.287 0.093 0.000 0.656 68 K CB 1.151 33.710 32.500 0.098 0.000 1.646 68 K HN 0.523 nan 8.250 nan 0.000 0.479 69 R N 0.742 121.326 120.500 0.141 0.000 3.591 69 R HA -0.108 4.232 4.340 -0.000 0.000 0.323 69 R C -1.413 175.057 176.300 0.285 0.000 1.141 69 R CA 0.476 56.680 56.100 0.173 0.000 0.834 69 R CB -2.260 28.129 30.300 0.150 0.000 1.453 69 R HN 0.842 nan 8.270 nan 0.000 0.479 70 H N -2.862 116.229 119.070 0.036 0.000 6.344 70 H HA -0.049 4.507 4.556 -0.000 0.000 0.895 70 H C 0.694 176.038 175.328 0.026 0.000 1.981 70 H CA 0.015 56.079 56.048 0.027 0.000 1.391 70 H CB -0.656 29.119 29.762 0.022 0.000 4.731 70 H HN 0.361 nan 8.280 nan 0.000 0.697 71 G N 0.565 109.440 108.800 0.124 0.000 2.939 71 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.210 71 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.210 71 G C 1.087 176.024 174.900 0.062 0.000 1.160 71 G CA 0.225 45.373 45.100 0.080 0.000 0.770 71 G HN 0.355 nan 8.290 nan 0.000 0.543 72 Q N -0.592 119.247 119.800 0.064 0.000 2.350 72 Q HA 0.217 4.557 4.340 -0.000 0.000 0.225 72 Q C 1.303 177.339 176.000 0.061 0.000 0.878 72 Q CA -0.175 55.655 55.803 0.045 0.000 0.935 72 Q CB 0.988 29.739 28.738 0.022 0.000 1.099 72 Q HN 0.370 nan 8.270 nan 0.000 0.527 73 R N 1.117 121.682 120.500 0.108 0.000 2.527 73 R HA 0.337 4.677 4.340 -0.000 0.000 0.243 73 R C 0.587 176.937 176.300 0.083 0.000 1.206 73 R CA -0.473 55.697 56.100 0.117 0.000 1.134 73 R CB 0.461 30.890 30.300 0.215 0.000 1.347 73 R HN 0.060 nan 8.270 nan 0.000 0.580 74 I N -0.538 120.062 120.570 0.050 0.000 2.892 74 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 74 I C 0.223 176.354 176.117 0.024 0.000 1.205 74 I CA -0.058 61.258 61.300 0.026 0.000 1.409 74 I CB 0.470 38.474 38.000 0.006 0.000 1.367 74 I HN 0.549 nan 8.210 nan 0.000 0.597 75 G N 4.511 113.324 108.800 0.023 0.000 2.537 75 G HA2 0.668 4.628 3.960 -0.000 0.000 0.308 75 G HA3 0.668 4.628 3.960 -0.000 0.000 0.308 75 G C -1.347 173.560 174.900 0.012 0.000 1.237 75 G CA -1.062 44.058 45.100 0.033 0.000 0.968 75 G HN 0.907 nan 8.290 nan 0.000 0.481 76 R N -0.283 120.230 120.500 0.022 0.000 2.621 76 R HA 0.605 4.945 4.340 -0.000 0.000 0.284 76 R C -1.337 174.983 176.300 0.034 0.000 0.998 76 R CA -0.943 55.165 56.100 0.014 0.000 0.895 76 R CB 1.854 32.163 30.300 0.014 0.000 1.195 76 R HN 0.416 nan 8.270 nan 0.000 0.450 77 R N 2.055 122.544 120.500 -0.018 0.000 2.388 77 R HA 0.380 4.720 4.340 -0.000 0.000 0.314 77 R C -1.303 174.905 176.300 -0.153 0.000 0.959 77 R CA -0.226 55.819 56.100 -0.091 0.000 0.851 77 R CB 1.626 31.830 30.300 -0.159 0.000 1.168 77 R HN 0.625 nan 8.270 nan 0.000 0.472 78 S N 2.400 118.039 115.700 -0.101 0.000 2.617 78 S HA 0.395 4.865 4.470 -0.000 0.000 0.269 78 S C -0.729 173.354 174.600 -0.863 0.000 1.292 78 S CA -0.453 57.644 58.200 -0.171 0.000 1.010 78 S CB 0.929 64.242 63.200 0.189 0.000 0.944 78 S HN 0.586 nan 8.310 nan 0.000 0.536 79 D N -0.371 119.518 120.400 -0.851 0.000 2.547 79 D HA 0.679 5.319 4.640 -0.000 0.000 0.231 79 D C -0.809 175.073 176.300 -0.698 0.000 1.099 79 D CA -0.463 52.875 54.000 -1.102 0.000 0.901 79 D CB 1.070 41.566 40.800 -0.506 0.000 1.478 79 D HN 0.380 nan 8.370 nan 0.000 0.471 80 W N -0.187 121.138 121.300 0.042 0.000 3.019 80 W HA 0.446 5.106 4.660 0.000 0.000 0.412 80 W C -0.791 175.768 176.519 0.067 0.000 1.087 80 W CA -0.556 56.818 57.345 0.048 0.000 1.170 80 W CB 0.217 29.708 29.460 0.051 0.000 1.483 80 W HN 0.009 nan 8.180 nan 0.000 0.606 81 K N 1.019 121.650 120.400 0.384 0.000 2.385 81 K HA 0.563 4.883 4.320 -0.000 0.000 0.248 81 K C -0.890 175.902 176.600 0.321 0.000 0.955 81 K CA -1.077 55.363 56.287 0.256 0.000 0.816 81 K CB 2.831 35.438 32.500 0.178 0.000 1.250 81 K HN 0.217 nan 8.250 nan 0.000 0.434 82 K N 0.538 121.057 120.400 0.199 0.000 2.221 82 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 82 K C 0.526 177.169 176.600 0.071 0.000 0.944 82 K CA -0.340 55.983 56.287 0.060 0.000 0.823 82 K CB 1.840 34.274 32.500 -0.110 0.000 1.113 82 K HN 0.691 nan 8.250 nan 0.000 0.431 83 A N 2.738 125.569 122.820 0.018 0.000 1.854 83 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 83 A C 0.359 177.992 177.584 0.082 0.000 1.192 83 A CA 0.989 53.054 52.037 0.047 0.000 0.611 83 A CB -0.677 18.338 19.000 0.026 0.000 0.832 83 A HN 0.968 nan 8.150 nan 0.000 0.442 84 Y N -0.956 119.355 120.300 0.018 0.000 3.389 84 Y HA -0.208 4.342 4.550 -0.000 0.000 0.213 84 Y C 0.533 176.437 175.900 0.006 0.000 1.272 84 Y CA -0.169 57.929 58.100 -0.004 0.000 1.444 84 Y CB -1.843 36.603 38.460 -0.022 0.000 1.445 84 Y HN 0.450 nan 8.280 nan 0.000 0.583 85 V N -2.158 117.827 119.914 0.120 0.000 3.214 85 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 85 V C 0.606 176.760 176.094 0.100 0.000 1.078 85 V CA -0.149 62.211 62.300 0.099 0.000 1.077 85 V CB 1.759 33.621 31.823 0.065 0.000 1.121 85 V HN 0.151 nan 8.190 nan 0.000 0.468 86 T N 3.807 118.406 114.554 0.075 0.000 2.779 86 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 86 T C -0.193 174.529 174.700 0.037 0.000 0.987 86 T CA -0.320 61.813 62.100 0.054 0.000 0.966 86 T CB 1.022 69.918 68.868 0.047 0.000 0.933 86 T HN 0.612 nan 8.240 nan 0.000 0.442 87 L N 2.964 124.198 121.223 0.018 0.000 2.416 87 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 87 L C 1.570 178.449 176.870 0.014 0.000 1.093 87 L CA -0.780 54.070 54.840 0.017 0.000 0.801 87 L CB 0.953 43.001 42.059 -0.017 0.000 1.191 87 L HN 0.741 nan 8.230 nan 0.000 0.459 88 K N -0.694 119.721 120.400 0.026 0.000 2.367 88 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 88 K C -0.158 176.452 176.600 0.015 0.000 1.027 88 K CA 0.117 56.417 56.287 0.021 0.000 1.075 88 K CB 0.519 33.036 32.500 0.029 0.000 0.845 88 K HN 0.584 nan 8.250 nan 0.000 0.529 89 E N -0.727 119.479 120.200 0.010 0.000 2.458 89 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 89 E C -1.145 175.416 176.600 -0.066 0.000 1.004 89 E CA -1.377 55.021 56.400 -0.002 0.000 0.823 89 E CB 2.254 31.977 29.700 0.040 0.000 1.396 89 E HN 0.198 nan 8.360 nan 0.000 0.463 90 G N 1.320 110.061 108.800 -0.098 0.000 3.411 90 G HA2 0.293 4.253 3.960 -0.000 0.000 0.298 90 G HA3 0.293 4.253 3.960 -0.000 0.000 0.298 90 G C -0.602 174.211 174.900 -0.144 0.000 3.379 90 G CA -0.476 44.493 45.100 -0.218 0.000 0.608 90 G HN 0.429 nan 8.290 nan 0.000 0.292 91 Q N -0.418 119.320 119.800 -0.104 0.000 1.690 91 Q HA 0.076 4.415 4.340 -0.000 0.000 0.161 91 Q C -0.497 175.524 176.000 0.036 0.000 0.764 91 Q CA -0.374 55.414 55.803 -0.024 0.000 0.793 91 Q CB -0.212 28.525 28.738 -0.003 0.000 1.217 91 Q HN 0.350 nan 8.270 nan 0.000 0.372 92 N N 1.582 120.344 118.700 0.104 0.000 2.723 92 N HA 0.386 5.126 4.740 -0.000 0.000 0.290 92 N C -0.936 174.725 175.510 0.250 0.000 1.882 92 N CA -0.230 52.935 53.050 0.191 0.000 0.851 92 N CB 1.128 39.776 38.487 0.268 0.000 1.234 92 N HN 0.092 nan 8.380 nan 0.000 0.491 93 L N 0.000 121.302 121.223 0.132 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.915 54.840 0.125 0.000 0.813 93 L CB 0.000 42.073 42.059 0.024 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502