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 1vt2_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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.234 121.809 120.570 0.009 0.000 2.182 2 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 2 I C 0.458 176.580 176.117 0.008 0.000 1.073 2 I CA 1.663 62.968 61.300 0.008 0.000 1.335 2 I CB -0.843 37.162 38.000 0.008 0.000 1.031 2 I HN 0.639 nan 8.210 nan 0.000 0.420 3 R N 0.891 121.396 120.500 0.009 0.000 2.531 3 R HA 0.217 4.557 4.340 -0.000 0.000 0.293 3 R C -0.350 175.956 176.300 0.011 0.000 1.124 3 R CA -0.740 55.366 56.100 0.009 0.000 0.945 3 R CB 1.857 32.162 30.300 0.009 0.000 1.195 3 R HN 0.036 nan 8.270 nan 0.000 0.433 4 E N 2.859 123.066 120.200 0.010 0.000 2.953 4 E HA -0.210 4.140 4.350 -0.000 0.000 0.283 4 E C 0.850 177.459 176.600 0.014 0.000 0.931 4 E CA 0.968 57.375 56.400 0.011 0.000 0.979 4 E CB 0.536 30.242 29.700 0.010 0.000 0.976 4 E HN 0.691 nan 8.360 nan 0.000 0.486 5 E N 3.728 123.937 120.200 0.015 0.000 2.265 5 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 5 E C 1.327 177.938 176.600 0.018 0.000 0.996 5 E CA 0.848 57.259 56.400 0.018 0.000 0.832 5 E CB -0.092 29.619 29.700 0.019 0.000 0.756 5 E HN 0.357 nan 8.360 nan 0.000 0.491 6 R N 0.614 121.122 120.500 0.015 0.000 2.105 6 R HA -0.057 4.283 4.340 -0.000 0.000 0.239 6 R C 2.467 178.776 176.300 0.015 0.000 1.135 6 R CA 1.406 57.514 56.100 0.014 0.000 0.967 6 R CB -0.429 29.878 30.300 0.011 0.000 0.861 6 R HN 0.256 nan 8.270 nan 0.000 0.442 7 L N 0.660 121.892 121.223 0.014 0.000 2.341 7 L HA 0.045 4.385 4.340 -0.000 0.000 0.214 7 L C 1.402 178.282 176.870 0.017 0.000 1.115 7 L CA 0.414 55.263 54.840 0.014 0.000 0.820 7 L CB 0.180 42.246 42.059 0.012 0.000 0.944 7 L HN 0.143 nan 8.230 nan 0.000 0.452 8 L N 1.183 122.417 121.223 0.019 0.000 2.786 8 L HA -0.079 4.261 4.340 -0.000 0.000 0.250 8 L C 1.365 178.252 176.870 0.028 0.000 1.151 8 L CA 0.365 55.219 54.840 0.024 0.000 0.910 8 L CB -0.385 41.690 42.059 0.026 0.000 1.082 8 L HN 0.187 nan 8.230 nan 0.000 0.433 9 K N 0.126 120.542 120.400 0.025 0.000 3.041 9 K HA 0.075 4.395 4.320 -0.000 0.000 0.243 9 K C 0.970 177.585 176.600 0.026 0.000 1.167 9 K CA 0.226 56.529 56.287 0.028 0.000 1.235 9 K CB -0.526 31.988 32.500 0.024 0.000 1.205 9 K HN 0.196 nan 8.250 nan 0.000 0.448 10 V N -1.591 118.339 119.914 0.026 0.000 2.256 10 V HA 0.011 4.131 4.120 -0.000 0.000 0.240 10 V C 1.080 177.189 176.094 0.025 0.000 1.036 10 V CA -0.053 62.261 62.300 0.023 0.000 1.008 10 V CB -0.838 30.996 31.823 0.019 0.000 0.648 10 V HN 0.131 nan 8.190 nan 0.000 0.453 11 L N 0.579 121.816 121.223 0.024 0.000 2.558 11 L HA 0.031 4.371 4.340 -0.000 0.000 0.301 11 L C 1.595 178.483 176.870 0.030 0.000 1.267 11 L CA 1.425 56.279 54.840 0.022 0.000 0.854 11 L CB -0.427 41.641 42.059 0.016 0.000 1.103 11 L HN 0.322 nan 8.230 nan 0.000 0.522 12 R N 0.340 120.857 120.500 0.029 0.000 2.576 12 R HA 0.636 4.976 4.340 -0.000 0.000 0.237 12 R C -0.522 175.790 176.300 0.021 0.000 0.917 12 R CA 0.482 56.597 56.100 0.025 0.000 1.002 12 R CB 0.795 31.107 30.300 0.021 0.000 1.428 12 R HN 0.767 nan 8.270 nan 0.000 0.603 13 A N -0.085 122.750 122.820 0.025 0.000 2.515 13 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 13 A C -2.645 174.962 177.584 0.039 0.000 1.065 13 A CA -1.102 50.952 52.037 0.028 0.000 0.641 13 A CB 0.870 19.875 19.000 0.009 0.000 1.306 13 A HN -0.113 nan 8.150 nan 0.000 0.441 14 P HA 0.284 nan 4.420 nan 0.000 0.201 14 P C 0.650 178.040 177.300 0.150 0.000 1.189 14 P CA 2.135 65.275 63.100 0.067 0.000 0.889 14 P CB 0.644 32.383 31.700 0.063 0.000 0.725 15 H N -3.601 115.455 119.070 -0.023 0.000 1.837 15 H HA -0.092 4.464 4.556 -0.000 0.000 0.115 15 H C -0.437 174.880 175.328 -0.018 0.000 0.631 15 H CA 0.757 56.787 56.048 -0.030 0.000 0.418 15 H CB -0.987 28.785 29.762 0.016 0.000 0.314 15 H HN -0.169 nan 8.280 nan 0.000 0.218 16 V N 1.744 121.673 119.914 0.025 0.000 5.849 16 V HA -0.124 3.996 4.120 -0.000 0.000 0.215 16 V C -0.674 175.372 176.094 -0.080 0.000 0.710 16 V CA 1.681 63.967 62.300 -0.024 0.000 0.745 16 V CB -1.580 30.220 31.823 -0.037 0.000 0.802 16 V HN 0.590 nan 8.190 nan 0.000 0.412 17 S N 4.053 119.749 115.700 -0.007 0.000 2.536 17 S HA 0.471 4.941 4.470 -0.000 0.000 0.246 17 S C 0.271 174.914 174.600 0.071 0.000 1.077 17 S CA -0.427 57.773 58.200 -0.000 0.000 1.091 17 S CB 1.638 64.808 63.200 -0.051 0.000 1.148 17 S HN 0.913 nan 8.310 nan 0.000 0.447 18 E N 1.854 122.079 120.200 0.042 0.000 3.521 18 E HA -0.260 4.090 4.350 -0.000 0.000 0.371 18 E C -0.386 176.254 176.600 0.066 0.000 1.564 18 E CA 0.743 57.174 56.400 0.052 0.000 1.834 18 E CB -0.745 28.990 29.700 0.058 0.000 1.742 18 E HN 0.415 nan 8.360 nan 0.000 0.445 19 K N 2.461 122.911 120.400 0.083 0.000 2.086 19 K HA 0.308 4.628 4.320 -0.000 0.000 0.215 19 K C 0.313 176.991 176.600 0.130 0.000 1.207 19 K CA 0.961 57.306 56.287 0.096 0.000 1.206 19 K CB -0.811 31.750 32.500 0.102 0.000 1.253 19 K HN 0.549 nan 8.250 nan 0.000 0.234 20 A N -0.361 122.490 122.820 0.053 0.000 2.409 20 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 20 A C 0.562 178.075 177.584 -0.117 0.000 2.880 20 A CA 0.268 52.255 52.037 -0.083 0.000 1.554 20 A CB -0.250 18.769 19.000 0.031 0.000 0.225 20 A HN 0.326 nan 8.150 nan 0.000 0.542 21 S N -0.679 115.006 115.700 -0.026 0.000 2.874 21 S HA 0.241 4.711 4.470 -0.000 0.000 0.257 21 S C 0.795 175.392 174.600 -0.005 0.000 0.975 21 S CA 0.812 59.000 58.200 -0.020 0.000 1.326 21 S CB -0.465 62.745 63.200 0.015 0.000 1.215 21 S HN 1.141 nan 8.310 nan 0.000 0.679 22 T N 0.244 114.800 114.554 0.003 0.000 1.938 22 T HA 0.753 5.103 4.350 -0.000 0.000 0.190 22 T C 1.917 176.620 174.700 0.007 0.000 0.738 22 T CA 0.363 62.468 62.100 0.008 0.000 1.390 22 T CB -0.750 68.128 68.868 0.017 0.000 3.294 22 T HN 0.280 nan 8.240 nan 0.000 0.416 23 A N 0.964 123.792 122.820 0.014 0.000 2.023 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.223 23 A C 2.490 180.082 177.584 0.013 0.000 1.180 23 A CA 2.370 54.416 52.037 0.015 0.000 0.659 23 A CB -1.192 17.821 19.000 0.022 0.000 0.817 23 A HN 0.654 nan 8.150 nan 0.000 0.466 24 M N -1.742 117.864 119.600 0.011 0.000 2.134 24 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 24 M C 2.114 178.402 176.300 -0.021 0.000 1.076 24 M CA 1.797 57.099 55.300 0.004 0.000 1.143 24 M CB -1.180 31.424 32.600 0.007 0.000 1.346 24 M HN 0.617 nan 8.290 nan 0.000 0.421 25 E N 1.297 121.474 120.200 -0.038 0.000 2.065 25 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 25 E C 1.901 178.493 176.600 -0.014 0.000 1.016 25 E CA 2.213 58.591 56.400 -0.037 0.000 0.818 25 E CB -0.304 29.378 29.700 -0.030 0.000 0.749 25 E HN 0.349 nan 8.360 nan 0.000 0.453 26 K N -0.335 120.062 120.400 -0.005 0.000 2.059 26 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 26 K C 2.387 178.989 176.600 0.004 0.000 1.050 26 K CA 1.744 58.033 56.287 0.002 0.000 0.927 26 K CB -0.535 31.968 32.500 0.005 0.000 0.714 26 K HN 0.180 nan 8.250 nan 0.000 0.447 27 S N 0.291 115.994 115.700 0.005 0.000 2.355 27 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 27 S C 0.262 174.866 174.600 0.006 0.000 1.031 27 S CA 1.364 59.569 58.200 0.008 0.000 0.993 27 S CB -0.285 62.923 63.200 0.013 0.000 0.859 27 S HN 0.617 nan 8.310 nan 0.000 0.453 28 N N -1.337 117.363 118.700 0.000 0.000 3.856 28 N HA 0.105 4.845 4.740 -0.000 0.000 0.237 28 N C -0.652 174.846 175.510 -0.020 0.000 1.351 28 N CA 0.236 53.285 53.050 -0.003 0.000 0.805 28 N CB 0.006 38.496 38.487 0.006 0.000 1.487 28 N HN 0.158 nan 8.380 nan 0.000 0.431 29 T N -0.949 113.591 114.554 -0.022 0.000 0.541 29 T HA -0.135 4.215 4.350 -0.000 0.000 0.774 29 T C -0.908 173.737 174.700 -0.090 0.000 0.992 29 T CA 0.598 62.669 62.100 -0.050 0.000 4.077 29 T CB -0.424 68.415 68.868 -0.048 0.000 2.303 29 T HN 1.130 nan 8.240 nan 0.000 0.398 30 I N 4.258 124.759 120.570 -0.115 0.000 2.647 30 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 30 I C -0.194 175.810 176.117 -0.187 0.000 1.078 30 I CA -0.523 60.696 61.300 -0.135 0.000 1.048 30 I CB 1.905 39.850 38.000 -0.092 0.000 1.239 30 I HN 0.881 nan 8.210 nan 0.000 0.421 31 V N 6.865 126.653 119.914 -0.211 0.000 2.716 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.304 31 V C -0.727 175.336 176.094 -0.052 0.000 1.053 31 V CA -0.476 61.717 62.300 -0.178 0.000 0.984 31 V CB 1.247 32.922 31.823 -0.246 0.000 1.021 31 V HN 1.017 nan 8.190 nan 0.000 0.467 32 L N -0.339 120.876 121.223 -0.013 0.000 2.845 32 L HA 0.609 4.949 4.340 -0.000 0.000 0.256 32 L C -0.623 176.274 176.870 0.044 0.000 0.968 32 L CA -1.233 53.617 54.840 0.017 0.000 0.944 32 L CB 1.639 43.681 42.059 -0.028 0.000 1.494 32 L HN 0.736 nan 8.230 nan 0.000 0.419 33 K N 0.708 121.149 120.400 0.068 0.000 2.559 33 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 33 K C -0.140 176.497 176.600 0.062 0.000 0.967 33 K CA 0.705 57.054 56.287 0.104 0.000 1.000 33 K CB 0.687 33.231 32.500 0.074 0.000 0.890 33 K HN 0.547 nan 8.250 nan 0.000 0.501 34 V N 2.928 122.885 119.914 0.072 0.000 2.967 34 V HA 0.357 4.477 4.120 -0.000 0.000 0.364 34 V C -0.264 175.856 176.094 0.044 0.000 1.373 34 V CA 0.017 62.341 62.300 0.040 0.000 1.193 34 V CB -0.851 30.986 31.823 0.025 0.000 1.236 34 V HN 1.085 nan 8.190 nan 0.000 0.582 35 A N 0.926 123.782 122.820 0.060 0.000 6.702 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.279 35 A C 1.178 178.794 177.584 0.054 0.000 2.141 35 A CA 1.180 53.250 52.037 0.054 0.000 0.658 35 A CB -0.807 18.214 19.000 0.036 0.000 1.332 35 A HN 0.435 nan 8.150 nan 0.000 0.388 36 K N -1.033 119.395 120.400 0.046 0.000 2.067 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 36 K C 1.385 178.000 176.600 0.024 0.000 1.048 36 K CA 1.422 57.732 56.287 0.039 0.000 0.954 36 K CB -0.249 32.274 32.500 0.038 0.000 0.737 36 K HN 0.663 nan 8.250 nan 0.000 0.444 37 D N 0.909 121.322 120.400 0.021 0.000 2.133 37 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 37 D C 0.730 177.036 176.300 0.011 0.000 1.001 37 D CA 1.466 55.475 54.000 0.015 0.000 0.844 37 D CB -0.406 40.403 40.800 0.014 0.000 0.944 37 D HN 0.472 nan 8.370 nan 0.000 0.447 38 A N -1.686 121.142 122.820 0.014 0.000 6.807 38 A HA -0.106 4.214 4.320 -0.000 0.000 0.291 38 A C 1.186 178.773 177.584 0.005 0.000 2.085 38 A CA 2.168 54.211 52.037 0.009 0.000 0.945 38 A CB -1.244 17.759 19.000 0.005 0.000 1.037 38 A HN 0.639 nan 8.150 nan 0.000 0.429 39 T N -2.216 112.338 114.554 0.002 0.000 3.598 39 T HA 0.074 4.424 4.350 -0.000 0.000 0.281 39 T C 0.868 175.567 174.700 -0.002 0.000 0.905 39 T CA 1.583 63.683 62.100 0.000 0.000 0.800 39 T CB -1.297 67.573 68.868 0.003 0.000 1.145 39 T HN 2.442 nan 8.240 nan 0.000 0.837 40 K N -0.130 120.269 120.400 -0.001 0.000 3.595 40 K HA -0.269 4.051 4.320 -0.000 0.000 0.284 40 K C 1.176 177.776 176.600 -0.001 0.000 1.150 40 K CA 1.807 58.093 56.287 -0.002 0.000 1.056 40 K CB -1.680 30.817 32.500 -0.005 0.000 1.354 40 K HN 0.649 nan 8.250 nan 0.000 0.448 41 A N 0.164 122.983 122.820 -0.000 0.000 2.220 41 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 41 A C 0.983 178.569 177.584 0.003 0.000 1.176 41 A CA 0.703 52.740 52.037 0.001 0.000 0.834 41 A CB 0.079 19.079 19.000 0.001 0.000 0.868 41 A HN 0.513 nan 8.150 nan 0.000 0.488 42 E N -0.849 119.353 120.200 0.003 0.000 2.548 42 E HA 0.322 4.672 4.350 -0.000 0.000 0.206 42 E C 0.941 177.543 176.600 0.003 0.000 1.005 42 E CA -0.141 56.262 56.400 0.005 0.000 0.951 42 E CB 0.478 30.182 29.700 0.007 0.000 1.035 42 E HN 0.625 nan 8.360 nan 0.000 0.470 43 I N 0.374 120.943 120.570 -0.002 0.000 3.790 43 I HA 0.007 4.177 4.170 -0.000 0.000 0.305 43 I C 2.050 178.159 176.117 -0.014 0.000 1.253 43 I CA 0.338 61.632 61.300 -0.011 0.000 1.355 43 I CB 0.350 38.342 38.000 -0.013 0.000 1.137 43 I HN -0.074 nan 8.210 nan 0.000 0.435 44 K N 1.497 121.894 120.400 -0.006 0.000 2.097 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 44 K C 1.804 178.407 176.600 0.004 0.000 1.049 44 K CA 1.618 57.904 56.287 -0.002 0.000 0.933 44 K CB -0.026 32.475 32.500 0.002 0.000 0.717 44 K HN 0.400 nan 8.250 nan 0.000 0.442 45 A N 0.297 123.121 122.820 0.007 0.000 2.123 45 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 45 A C 1.892 179.488 177.584 0.020 0.000 1.152 45 A CA 0.927 52.972 52.037 0.014 0.000 0.728 45 A CB -0.152 18.856 19.000 0.013 0.000 0.814 45 A HN 0.383 nan 8.150 nan 0.000 0.464 46 A N -0.274 122.552 122.820 0.011 0.000 2.259 46 A HA 0.358 4.678 4.320 -0.000 0.000 0.208 46 A C 1.296 178.891 177.584 0.017 0.000 1.201 46 A CA 1.228 53.275 52.037 0.016 0.000 0.824 46 A CB -0.571 18.427 19.000 -0.002 0.000 0.838 46 A HN 1.230 nan 8.150 nan 0.000 0.485 47 V N -5.909 114.017 119.914 0.020 0.000 3.509 47 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 47 V C 1.187 177.314 176.094 0.055 0.000 1.618 47 V CA 0.040 62.366 62.300 0.043 0.000 1.088 47 V CB -0.484 31.323 31.823 -0.026 0.000 0.909 47 V HN 0.196 nan 8.190 nan 0.000 0.429 48 Q N 1.297 121.120 119.800 0.039 0.000 1.990 48 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 48 Q C 1.767 177.794 176.000 0.045 0.000 0.980 48 Q CA 1.801 57.625 55.803 0.036 0.000 0.832 48 Q CB -0.021 28.732 28.738 0.025 0.000 0.897 48 Q HN 0.573 nan 8.270 nan 0.000 0.427 49 K N 0.560 120.989 120.400 0.048 0.000 2.049 49 K HA 0.100 4.420 4.320 -0.000 0.000 0.214 49 K C 1.555 178.198 176.600 0.071 0.000 1.026 49 K CA -0.155 56.161 56.287 0.049 0.000 0.954 49 K CB -0.955 31.569 32.500 0.040 0.000 0.838 49 K HN 0.116 nan 8.250 nan 0.000 0.450 50 L N 0.751 122.028 121.223 0.090 0.000 2.477 50 L HA -0.164 4.176 4.340 -0.000 0.000 0.289 50 L C -0.006 177.002 176.870 0.229 0.000 1.279 50 L CA 0.352 55.272 54.840 0.134 0.000 0.825 50 L CB -0.103 42.059 42.059 0.172 0.000 1.085 50 L HN 0.385 nan 8.230 nan 0.000 0.548 51 F N 1.712 121.664 119.950 0.004 0.000 3.004 51 F HA -0.319 4.208 4.527 -0.000 0.000 0.264 51 F C 1.207 177.009 175.800 0.003 0.000 0.979 51 F CA 0.988 58.991 58.000 0.004 0.000 0.896 51 F CB -1.180 37.823 39.000 0.004 0.000 0.813 51 F HN 0.729 nan 8.300 nan 0.000 0.804 52 E N -2.624 117.619 120.200 0.071 0.000 3.383 52 E HA -0.349 4.001 4.350 -0.000 0.000 0.447 52 E C 1.302 177.943 176.600 0.069 0.000 1.596 52 E CA 1.990 58.419 56.400 0.048 0.000 1.229 52 E CB -1.503 28.211 29.700 0.024 0.000 1.375 52 E HN 0.526 nan 8.360 nan 0.000 0.443 53 V N 1.017 120.974 119.914 0.071 0.000 3.851 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.268 53 V C 0.935 177.068 176.094 0.065 0.000 0.933 53 V CA 0.633 62.968 62.300 0.058 0.000 0.934 53 V CB 0.450 32.302 31.823 0.048 0.000 1.231 53 V HN 0.644 nan 8.190 nan 0.000 0.412 54 E N -0.778 119.449 120.200 0.046 0.000 2.433 54 E HA 0.745 5.095 4.350 -0.000 0.000 0.264 54 E C -1.259 175.355 176.600 0.024 0.000 0.960 54 E CA -0.814 55.607 56.400 0.035 0.000 0.866 54 E CB 1.828 31.545 29.700 0.028 0.000 1.615 54 E HN 0.762 nan 8.360 nan 0.000 0.442 55 V N -0.052 119.871 119.914 0.015 0.000 3.114 55 V HA 0.233 4.353 4.120 -0.000 0.000 0.308 55 V C -0.076 176.024 176.094 0.010 0.000 1.168 55 V CA -0.386 61.921 62.300 0.010 0.000 1.015 55 V CB 1.975 33.800 31.823 0.003 0.000 1.050 55 V HN 0.725 nan 8.190 nan 0.000 0.433 56 E N 2.096 122.302 120.200 0.010 0.000 2.831 56 E HA 0.040 4.390 4.350 -0.000 0.000 0.380 56 E C 0.014 176.619 176.600 0.009 0.000 0.805 56 E CA 1.318 57.724 56.400 0.010 0.000 2.277 56 E CB -0.114 29.592 29.700 0.011 0.000 1.035 56 E HN 0.487 nan 8.360 nan 0.000 0.559 57 V N 0.874 120.794 119.914 0.009 0.000 2.532 57 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 57 V C -0.445 175.656 176.094 0.013 0.000 1.041 57 V CA -0.687 61.618 62.300 0.008 0.000 0.926 57 V CB 1.704 33.530 31.823 0.006 0.000 0.992 57 V HN 0.213 nan 8.190 nan 0.000 0.457 58 V N 6.527 126.448 119.914 0.012 0.000 2.837 58 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 58 V C -0.455 175.652 176.094 0.021 0.000 1.059 58 V CA -0.536 61.776 62.300 0.021 0.000 1.004 58 V CB 2.056 33.887 31.823 0.014 0.000 1.045 58 V HN 1.003 nan 8.190 nan 0.000 0.465 59 N N 2.990 121.714 118.700 0.039 0.000 2.558 59 N HA 0.348 5.088 4.740 -0.000 0.000 0.285 59 N C -0.416 175.098 175.510 0.006 0.000 1.112 59 N CA -0.295 52.763 53.050 0.012 0.000 0.857 59 N CB 1.948 40.434 38.487 -0.002 0.000 1.376 59 N HN 0.907 nan 8.380 nan 0.000 0.526 60 T N -0.868 113.676 114.554 -0.017 0.000 2.893 60 T HA 0.878 5.228 4.350 -0.000 0.000 0.281 60 T C 0.008 174.655 174.700 -0.089 0.000 1.027 60 T CA -0.570 61.514 62.100 -0.027 0.000 0.953 60 T CB 1.006 69.867 68.868 -0.011 0.000 1.434 60 T HN 0.412 nan 8.240 nan 0.000 0.597 61 L N -2.576 118.590 121.223 -0.096 0.000 3.189 61 L HA 0.657 4.997 4.340 -0.000 0.000 0.244 61 L C -1.321 175.454 176.870 -0.159 0.000 0.980 61 L CA -1.135 53.623 54.840 -0.137 0.000 1.035 61 L CB 0.434 42.379 42.059 -0.189 0.000 1.625 61 L HN 0.572 nan 8.230 nan 0.000 0.447 62 V N 1.522 121.334 119.914 -0.170 0.000 3.109 62 V HA 0.951 5.071 4.120 -0.000 0.000 0.317 62 V C 0.285 176.190 176.094 -0.316 0.000 1.074 62 V CA 0.063 62.229 62.300 -0.223 0.000 1.033 62 V CB 1.691 33.421 31.823 -0.155 0.000 1.111 62 V HN 1.025 nan 8.190 nan 0.000 0.458 63 V N -0.484 119.158 119.914 -0.454 0.000 3.167 63 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 63 V C -1.256 174.625 176.094 -0.356 0.000 1.207 63 V CA -1.228 60.795 62.300 -0.461 0.000 1.059 63 V CB 2.195 33.582 31.823 -0.727 0.000 1.079 63 V HN 0.725 nan 8.190 nan 0.000 0.446 64 K N 0.826 121.098 120.400 -0.213 0.000 2.324 64 K HA 0.742 5.062 4.320 -0.000 0.000 0.253 64 K C 0.054 176.661 176.600 0.011 0.000 0.932 64 K CA 0.205 56.441 56.287 -0.084 0.000 0.799 64 K CB 1.839 34.310 32.500 -0.049 0.000 1.154 64 K HN 1.214 nan 8.250 nan 0.000 0.425 65 G N 2.634 111.491 108.800 0.096 0.000 2.364 65 G HA2 0.138 4.098 3.960 -0.000 0.000 0.267 65 G HA3 0.138 4.098 3.960 -0.000 0.000 0.267 65 G C -0.309 174.653 174.900 0.103 0.000 1.233 65 G CA -0.441 44.761 45.100 0.169 0.000 0.885 65 G HN 0.446 nan 8.290 nan 0.000 0.490 66 K N -0.153 120.310 120.400 0.104 0.000 2.170 66 K HA 0.361 4.681 4.320 -0.000 0.000 0.241 66 K C -0.039 176.598 176.600 0.063 0.000 1.071 66 K CA -0.064 56.266 56.287 0.072 0.000 0.822 66 K CB 0.761 33.303 32.500 0.071 0.000 1.097 66 K HN 0.388 nan 8.250 nan 0.000 0.522 67 V N -0.563 119.381 119.914 0.050 0.000 3.077 67 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 67 V C -1.207 174.913 176.094 0.043 0.000 1.276 67 V CA -0.351 61.977 62.300 0.046 0.000 0.993 67 V CB 1.942 33.789 31.823 0.039 0.000 1.076 67 V HN 0.900 nan 8.190 nan 0.000 0.434 68 K N 2.118 122.546 120.400 0.047 0.000 1.685 68 K HA 0.527 4.847 4.320 -0.000 0.000 0.302 68 K C -0.602 176.037 176.600 0.065 0.000 0.904 68 K CA -0.335 55.980 56.287 0.047 0.000 0.412 68 K CB 0.433 32.956 32.500 0.038 0.000 3.238 68 K HN 1.067 nan 8.250 nan 0.000 1.154 69 R N 1.245 121.781 120.500 0.059 0.000 3.787 69 R HA -0.186 4.154 4.340 -0.000 0.000 0.522 69 R C -0.715 175.668 176.300 0.138 0.000 0.298 69 R CA 1.582 57.726 56.100 0.073 0.000 1.623 69 R CB -1.530 28.828 30.300 0.097 0.000 1.117 69 R HN 0.711 nan 8.270 nan 0.000 0.540 70 H N -1.410 117.664 119.070 0.008 0.000 1.454 70 H HA -0.220 4.336 4.556 -0.000 0.000 0.091 70 H C 0.860 176.192 175.328 0.006 0.000 2.041 70 H CA 1.921 57.973 56.048 0.007 0.000 1.900 70 H CB -1.121 28.645 29.762 0.007 0.000 2.256 70 H HN 0.887 nan 8.280 nan 0.000 0.961 71 G N -0.746 108.162 108.800 0.181 0.000 2.446 71 G HA2 0.044 4.004 3.960 -0.000 0.000 0.200 71 G HA3 0.044 4.004 3.960 -0.000 0.000 0.200 71 G C 0.990 175.936 174.900 0.077 0.000 1.707 71 G CA 0.627 45.783 45.100 0.093 0.000 0.697 71 G HN 0.481 nan 8.290 nan 0.000 0.675 72 Q N 0.239 120.080 119.800 0.069 0.000 2.187 72 Q HA 0.252 4.592 4.340 -0.000 0.000 0.199 72 Q C 1.639 177.645 176.000 0.010 0.000 0.957 72 Q CA 0.504 56.328 55.803 0.034 0.000 0.857 72 Q CB 0.110 28.863 28.738 0.026 0.000 0.929 72 Q HN 0.125 nan 8.270 nan 0.000 0.453 73 R N -0.015 120.484 120.500 -0.001 0.000 2.571 73 R HA 0.516 4.856 4.340 -0.000 0.000 0.259 73 R C -0.253 175.996 176.300 -0.086 0.000 1.226 73 R CA -0.314 55.698 56.100 -0.147 0.000 1.157 73 R CB 0.412 30.429 30.300 -0.472 0.000 1.220 73 R HN 0.062 nan 8.270 nan 0.000 0.605 74 I N -2.611 117.858 120.570 -0.169 0.000 3.339 74 I HA 0.517 4.687 4.170 -0.000 0.000 0.318 74 I C -1.214 174.888 176.117 -0.025 0.000 1.300 74 I CA -0.282 61.004 61.300 -0.024 0.000 0.906 74 I CB 2.376 40.375 38.000 -0.001 0.000 1.317 74 I HN 0.712 nan 8.210 nan 0.000 0.492 75 G N 1.478 110.302 108.800 0.040 0.000 2.519 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 75 G C -2.177 172.753 174.900 0.050 0.000 1.507 75 G CA -0.813 44.314 45.100 0.044 0.000 0.806 75 G HN 0.593 nan 8.290 nan 0.000 0.523 76 R N 0.246 120.772 120.500 0.043 0.000 2.686 76 R HA 0.581 4.921 4.340 -0.000 0.000 0.286 76 R C 0.680 177.011 176.300 0.052 0.000 0.969 76 R CA -0.824 55.304 56.100 0.047 0.000 0.898 76 R CB 1.743 32.067 30.300 0.040 0.000 1.183 76 R HN 0.646 nan 8.270 nan 0.000 0.456 77 R N 0.491 121.028 120.500 0.061 0.000 3.228 77 R HA 0.141 4.481 4.340 -0.000 0.000 0.219 77 R C 0.159 176.507 176.300 0.080 0.000 1.071 77 R CA -0.013 56.127 56.100 0.068 0.000 1.103 77 R CB 0.058 30.405 30.300 0.079 0.000 0.854 77 R HN 0.484 nan 8.270 nan 0.000 0.479 78 S N -0.814 114.950 115.700 0.106 0.000 2.726 78 S HA 0.217 4.687 4.470 -0.000 0.000 0.308 78 S C -1.217 173.495 174.600 0.186 0.000 1.115 78 S CA -0.892 57.379 58.200 0.118 0.000 0.965 78 S CB 1.175 64.436 63.200 0.102 0.000 1.145 78 S HN 0.309 nan 8.310 nan 0.000 0.532 79 D N 2.419 122.905 120.400 0.143 0.000 2.256 79 D HA 0.397 5.037 4.640 -0.000 0.000 0.250 79 D C -0.489 175.940 176.300 0.215 0.000 1.093 79 D CA -0.057 54.015 54.000 0.120 0.000 0.882 79 D CB 0.577 41.391 40.800 0.023 0.000 1.185 79 D HN 0.525 nan 8.370 nan 0.000 0.437 80 W N 0.754 122.050 121.300 -0.008 0.000 2.882 80 W HA 0.549 5.209 4.660 -0.000 0.000 0.345 80 W C -0.488 176.014 176.519 -0.028 0.000 1.125 80 W CA -1.179 56.157 57.345 -0.016 0.000 1.167 80 W CB 0.710 30.160 29.460 -0.017 0.000 1.431 80 W HN 0.144 nan 8.180 nan 0.000 0.543 81 K N 2.111 122.590 120.400 0.130 0.000 2.123 81 K HA 0.418 4.738 4.320 -0.000 0.000 0.259 81 K C -0.360 176.269 176.600 0.048 0.000 0.960 81 K CA -0.401 55.880 56.287 -0.010 0.000 0.872 81 K CB 1.784 34.296 32.500 0.019 0.000 1.079 81 K HN 0.470 nan 8.250 nan 0.000 0.440 82 K N 0.903 121.274 120.400 -0.050 0.000 2.354 82 K HA 0.546 4.866 4.320 -0.000 0.000 0.238 82 K C -0.190 176.452 176.600 0.070 0.000 1.068 82 K CA -0.449 55.861 56.287 0.039 0.000 0.925 82 K CB 1.741 34.247 32.500 0.011 0.000 1.286 82 K HN 0.696 nan 8.250 nan 0.000 0.500 83 A N -0.174 122.727 122.820 0.136 0.000 2.007 83 A HA 0.227 4.547 4.320 -0.000 0.000 0.200 83 A C -0.917 176.798 177.584 0.219 0.000 2.019 83 A CA 0.201 52.303 52.037 0.108 0.000 1.002 83 A CB -0.269 18.750 19.000 0.031 0.000 1.213 83 A HN 0.681 nan 8.150 nan 0.000 0.635 84 Y N -0.814 119.470 120.300 -0.028 0.000 2.861 84 Y HA -0.170 4.380 4.550 -0.000 0.000 0.091 84 Y C 1.149 177.033 175.900 -0.026 0.000 1.957 84 Y CA 0.192 58.278 58.100 -0.023 0.000 1.092 84 Y CB -1.821 36.625 38.460 -0.023 0.000 1.742 84 Y HN 0.096 nan 8.280 nan 0.000 0.314 85 V N 1.233 121.151 119.914 0.007 0.000 2.307 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 85 V C 1.381 177.486 176.094 0.018 0.000 1.045 85 V CA 2.393 64.690 62.300 -0.006 0.000 1.024 85 V CB -0.492 31.298 31.823 -0.055 0.000 0.651 85 V HN 1.322 nan 8.190 nan 0.000 0.449 86 T N -1.968 112.598 114.554 0.020 0.000 3.716 86 T HA -0.224 4.126 4.350 -0.000 0.000 0.395 86 T C -0.507 174.200 174.700 0.013 0.000 0.763 86 T CA 0.360 62.476 62.100 0.028 0.000 2.091 86 T CB -2.464 66.429 68.868 0.041 0.000 1.750 86 T HN 0.384 nan 8.240 nan 0.000 0.788 87 L N 1.337 122.562 121.223 0.004 0.000 2.516 87 L HA 0.174 4.514 4.340 -0.000 0.000 0.288 87 L C 1.819 178.696 176.870 0.012 0.000 1.246 87 L CA 0.158 55.002 54.840 0.006 0.000 0.844 87 L CB 0.384 42.446 42.059 0.005 0.000 1.106 87 L HN 0.580 nan 8.230 nan 0.000 0.509 88 K N 2.169 122.578 120.400 0.015 0.000 2.057 88 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 88 K C 0.883 177.492 176.600 0.014 0.000 1.055 88 K CA 1.356 57.652 56.287 0.015 0.000 1.028 88 K CB 0.041 32.551 32.500 0.017 0.000 1.289 88 K HN 0.702 nan 8.250 nan 0.000 0.462 89 E N -0.907 119.301 120.200 0.015 0.000 2.717 89 E HA 0.076 4.426 4.350 -0.000 0.000 0.204 89 E C 0.699 177.308 176.600 0.014 0.000 0.911 89 E CA -0.060 56.348 56.400 0.013 0.000 1.370 89 E CB 0.618 30.325 29.700 0.012 0.000 1.315 89 E HN 0.427 nan 8.360 nan 0.000 0.643 90 G N 3.563 112.372 108.800 0.016 0.000 2.916 90 G HA2 0.002 3.962 3.960 -0.000 0.000 0.280 90 G HA3 0.002 3.962 3.960 -0.000 0.000 0.280 90 G C -0.003 174.909 174.900 0.020 0.000 0.758 90 G CA -0.207 44.903 45.100 0.016 0.000 1.993 90 G HN 0.022 nan 8.290 nan 0.000 0.564 91 Q N 1.430 121.242 119.800 0.019 0.000 2.269 91 Q HA 0.045 4.385 4.340 -0.000 0.000 0.300 91 Q C -0.018 175.999 176.000 0.027 0.000 1.070 91 Q CA 0.412 56.229 55.803 0.024 0.000 0.957 91 Q CB 0.718 29.467 28.738 0.019 0.000 1.131 91 Q HN 0.502 nan 8.270 nan 0.000 0.377 92 N N 1.522 120.245 118.700 0.040 0.000 2.457 92 N HA 0.440 5.180 4.740 -0.000 0.000 0.117 92 N C 0.074 175.615 175.510 0.052 0.000 1.604 92 N CA -0.255 52.819 53.050 0.040 0.000 1.162 92 N CB 0.306 38.819 38.487 0.043 0.000 1.047 92 N HN 0.287 nan 8.380 nan 0.000 0.345 93 L N 0.000 121.270 121.223 0.078 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.896 54.840 0.094 0.000 0.813 93 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502