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 2vhn_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGAE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N -0.183 120.389 120.570 0.003 0.000 2.608 2 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 2 I C -0.525 175.594 176.117 0.004 0.000 1.049 2 I CA -0.937 60.365 61.300 0.003 0.000 1.063 2 I CB 1.845 39.847 38.000 0.003 0.000 1.248 2 I HN 0.384 nan 8.210 nan 0.000 0.424 3 R N 3.638 124.141 120.500 0.004 0.000 2.586 3 R HA 0.003 4.343 4.340 -0.000 0.000 0.346 3 R C -0.394 175.909 176.300 0.005 0.000 1.044 3 R CA 0.347 56.450 56.100 0.004 0.000 1.004 3 R CB -0.649 29.654 30.300 0.005 0.000 0.968 3 R HN 0.620 nan 8.270 nan 0.000 0.438 4 E N 2.250 122.452 120.200 0.005 0.000 2.360 4 E HA 0.093 4.443 4.350 -0.000 0.000 0.253 4 E C -0.924 175.679 176.600 0.005 0.000 1.189 4 E CA -0.063 56.340 56.400 0.005 0.000 1.252 4 E CB 0.157 29.859 29.700 0.004 0.000 1.408 4 E HN 0.295 nan 8.360 nan 0.000 0.464 5 E N 1.670 121.874 120.200 0.006 0.000 2.267 5 E HA 0.260 4.610 4.350 -0.000 0.000 0.248 5 E C -0.690 175.915 176.600 0.008 0.000 0.899 5 E CA -0.977 55.427 56.400 0.007 0.000 0.764 5 E CB 0.786 30.490 29.700 0.007 0.000 1.227 5 E HN 0.108 nan 8.360 nan 0.000 0.421 6 R N 3.852 124.357 120.500 0.008 0.000 3.755 6 R HA -0.211 4.129 4.340 -0.000 0.000 0.137 6 R C 1.089 177.396 176.300 0.011 0.000 0.292 6 R CA 0.071 56.176 56.100 0.009 0.000 0.706 6 R CB -1.097 29.207 30.300 0.008 0.000 1.361 6 R HN 0.613 nan 8.270 nan 0.000 0.443 7 L N -0.279 120.951 121.223 0.011 0.000 2.320 7 L HA -0.397 3.943 4.340 -0.000 0.000 0.243 7 L C 1.923 178.804 176.870 0.018 0.000 1.131 7 L CA 2.454 57.302 54.840 0.013 0.000 0.843 7 L CB -2.022 40.044 42.059 0.012 0.000 0.976 7 L HN 0.521 nan 8.230 nan 0.000 0.437 8 L N -0.183 121.052 121.223 0.019 0.000 1.982 8 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 8 L C 2.227 179.113 176.870 0.026 0.000 1.078 8 L CA 1.799 56.655 54.840 0.026 0.000 0.749 8 L CB -0.754 41.319 42.059 0.023 0.000 0.894 8 L HN 0.210 nan 8.230 nan 0.000 0.436 9 K N -0.348 120.063 120.400 0.019 0.000 2.589 9 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 9 K C 1.703 178.312 176.600 0.014 0.000 1.029 9 K CA 0.470 56.767 56.287 0.017 0.000 1.177 9 K CB -0.230 32.276 32.500 0.010 0.000 0.902 9 K HN 0.515 nan 8.250 nan 0.000 0.501 10 V N -1.532 118.391 119.914 0.015 0.000 2.295 10 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 10 V C 1.257 177.357 176.094 0.010 0.000 1.049 10 V CA 0.976 63.282 62.300 0.011 0.000 1.024 10 V CB -0.430 31.399 31.823 0.009 0.000 0.648 10 V HN 0.047 nan 8.190 nan 0.000 0.447 11 L N -0.384 120.844 121.223 0.008 0.000 2.347 11 L HA 0.352 4.692 4.340 -0.000 0.000 0.172 11 L C 1.604 178.480 176.870 0.011 0.000 1.009 11 L CA 1.605 56.447 54.840 0.003 0.000 0.974 11 L CB -0.362 41.696 42.059 -0.002 0.000 1.427 11 L HN 0.434 nan 8.230 nan 0.000 0.507 12 R N -2.635 117.873 120.500 0.012 0.000 3.659 12 R HA 0.493 4.833 4.340 -0.000 0.000 0.094 12 R C -1.569 174.737 176.300 0.009 0.000 0.592 12 R CA -0.051 56.051 56.100 0.004 0.000 0.338 12 R CB -0.285 30.004 30.300 -0.018 0.000 1.091 12 R HN 0.597 nan 8.270 nan 0.000 0.322 13 A N 2.143 124.953 122.820 -0.017 0.000 2.304 13 A HA 0.676 4.996 4.320 -0.000 0.000 0.301 13 A C -2.502 175.086 177.584 0.006 0.000 1.132 13 A CA -1.316 50.712 52.037 -0.014 0.000 0.819 13 A CB 0.622 19.583 19.000 -0.065 0.000 1.094 13 A HN 0.176 nan 8.150 nan 0.000 0.492 14 P HA 0.187 nan 4.420 nan 0.000 0.277 14 P C 0.373 177.717 177.300 0.073 0.000 1.276 14 P CA -0.051 63.084 63.100 0.057 0.000 0.788 14 P CB 0.573 32.319 31.700 0.077 0.000 1.114 15 H N -0.457 118.638 119.070 0.041 0.000 2.501 15 H HA 0.156 4.712 4.556 -0.000 0.000 0.281 15 H C -0.022 175.343 175.328 0.062 0.000 0.988 15 H CA 0.398 56.488 56.048 0.070 0.000 1.232 15 H CB 0.189 30.005 29.762 0.091 0.000 1.455 15 H HN 0.042 nan 8.280 nan 0.000 0.501 16 V N 2.010 122.069 119.914 0.242 0.000 3.666 16 V HA -0.180 3.940 4.120 -0.000 0.000 0.517 16 V C -0.301 175.900 176.094 0.178 0.000 0.682 16 V CA 1.299 63.697 62.300 0.163 0.000 2.067 16 V CB -0.627 31.269 31.823 0.122 0.000 2.480 16 V HN 1.048 nan 8.190 nan 0.000 0.513 17 S N 3.211 118.965 115.700 0.090 0.000 2.710 17 S HA 0.224 4.694 4.470 -0.000 0.000 0.283 17 S C 0.422 175.033 174.600 0.019 0.000 1.181 17 S CA 0.047 58.285 58.200 0.064 0.000 1.217 17 S CB 0.685 63.927 63.200 0.070 0.000 1.247 17 S HN 0.803 nan 8.310 nan 0.000 0.432 18 E N 1.192 121.394 120.200 0.004 0.000 2.005 18 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 18 E C 1.812 178.401 176.600 -0.018 0.000 1.010 18 E CA 1.479 57.876 56.400 -0.006 0.000 0.825 18 E CB -0.438 29.258 29.700 -0.007 0.000 0.769 18 E HN 0.490 nan 8.360 nan 0.000 0.456 19 K N 0.664 121.040 120.400 -0.041 0.000 2.059 19 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 19 K C 1.337 177.905 176.600 -0.054 0.000 1.050 19 K CA 0.847 57.107 56.287 -0.045 0.000 0.927 19 K CB -0.640 31.817 32.500 -0.071 0.000 0.714 19 K HN 0.139 nan 8.250 nan 0.000 0.447 20 A N 0.474 123.253 122.820 -0.069 0.000 2.407 20 A HA 0.158 4.478 4.320 -0.000 0.000 0.257 20 A C 1.240 178.824 177.584 0.001 0.000 1.131 20 A CA 0.815 52.830 52.037 -0.036 0.000 0.803 20 A CB 0.086 19.085 19.000 -0.002 0.000 1.083 20 A HN 0.368 nan 8.150 nan 0.000 0.512 21 S N -2.122 113.594 115.700 0.027 0.000 1.694 21 S HA -0.300 4.170 4.470 -0.000 0.000 0.236 21 S C 1.530 176.140 174.600 0.017 0.000 0.821 21 S CA 2.859 61.070 58.200 0.018 0.000 1.530 21 S CB -2.243 60.958 63.200 0.001 0.000 1.703 21 S HN 1.751 nan 8.310 nan 0.000 0.517 22 T N 1.319 115.879 114.554 0.010 0.000 3.051 22 T HA 0.393 4.743 4.350 -0.000 0.000 0.269 22 T C 1.579 176.293 174.700 0.024 0.000 1.127 22 T CA 1.573 63.682 62.100 0.014 0.000 1.107 22 T CB -0.502 68.372 68.868 0.010 0.000 0.898 22 T HN 0.828 nan 8.240 nan 0.000 0.517 23 A N 2.916 125.746 122.820 0.016 0.000 1.821 23 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 23 A C 2.137 179.752 177.584 0.052 0.000 1.216 23 A CA 1.734 53.778 52.037 0.013 0.000 0.615 23 A CB -0.931 18.050 19.000 -0.031 0.000 0.862 23 A HN 0.425 nan 8.150 nan 0.000 0.450 24 M N -0.093 119.562 119.600 0.092 0.000 2.617 24 M HA -0.065 4.415 4.480 -0.000 0.000 0.258 24 M C 1.151 177.516 176.300 0.108 0.000 1.067 24 M CA 1.057 56.444 55.300 0.144 0.000 1.057 24 M CB -0.669 32.134 32.600 0.338 0.000 1.397 24 M HN 0.333 nan 8.290 nan 0.000 0.499 25 E N 0.311 120.553 120.200 0.070 0.000 2.489 25 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 25 E C 0.782 177.407 176.600 0.043 0.000 1.057 25 E CA 0.363 56.791 56.400 0.047 0.000 0.866 25 E CB 0.057 29.773 29.700 0.027 0.000 0.916 25 E HN 0.481 nan 8.360 nan 0.000 0.500 26 K N -0.423 120.007 120.400 0.050 0.000 3.736 26 K HA 0.248 4.568 4.320 -0.000 0.000 0.223 26 K C 0.967 177.595 176.600 0.046 0.000 1.121 26 K CA -0.367 55.948 56.287 0.046 0.000 1.731 26 K CB -0.520 32.013 32.500 0.054 0.000 2.462 26 K HN -0.079 nan 8.250 nan 0.000 0.657 27 S N 1.232 116.959 115.700 0.045 0.000 2.592 27 S HA -0.047 4.423 4.470 -0.000 0.000 0.256 27 S C 0.363 174.995 174.600 0.053 0.000 1.369 27 S CA -0.340 57.886 58.200 0.043 0.000 0.984 27 S CB -0.087 63.135 63.200 0.037 0.000 0.919 27 S HN 0.334 nan 8.310 nan 0.000 0.576 28 N N 2.259 120.989 118.700 0.050 0.000 3.085 28 N HA 0.043 4.783 4.740 -0.000 0.000 0.313 28 N C -0.252 175.276 175.510 0.029 0.000 1.277 28 N CA 0.230 53.313 53.050 0.056 0.000 1.150 28 N CB -0.952 37.559 38.487 0.040 0.000 1.437 28 N HN 0.641 nan 8.380 nan 0.000 0.558 29 T N -1.935 112.643 114.554 0.041 0.000 2.752 29 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 29 T C 0.851 175.549 174.700 -0.003 0.000 0.923 29 T CA -0.651 61.468 62.100 0.031 0.000 1.112 29 T CB 1.009 69.920 68.868 0.072 0.000 0.884 29 T HN 0.205 nan 8.240 nan 0.000 0.525 30 I N 3.182 123.724 120.570 -0.046 0.000 4.585 30 I HA 0.607 4.777 4.170 -0.000 0.000 0.213 30 I C 0.948 176.979 176.117 -0.144 0.000 1.470 30 I CA -0.549 60.709 61.300 -0.071 0.000 1.277 30 I CB 1.351 39.293 38.000 -0.098 0.000 1.582 30 I HN 0.646 nan 8.210 nan 0.000 0.602 31 V N -1.202 118.641 119.914 -0.118 0.000 5.243 31 V HA 0.466 4.586 4.120 -0.000 0.000 0.129 31 V C -0.570 175.496 176.094 -0.047 0.000 0.924 31 V CA -0.315 61.901 62.300 -0.141 0.000 1.377 31 V CB -0.479 31.298 31.823 -0.077 0.000 2.235 31 V HN 0.658 nan 8.190 nan 0.000 0.454 32 L N 1.400 122.642 121.223 0.031 0.000 2.975 32 L HA -0.082 4.258 4.340 -0.000 0.000 0.628 32 L C -0.003 176.924 176.870 0.094 0.000 1.006 32 L CA 1.070 55.933 54.840 0.039 0.000 1.321 32 L CB -1.812 40.219 42.059 -0.047 0.000 1.705 32 L HN 0.948 nan 8.230 nan 0.000 0.822 33 K N 1.314 121.808 120.400 0.157 0.000 2.245 33 K HA 0.495 4.815 4.320 -0.000 0.000 0.281 33 K C 0.025 176.687 176.600 0.103 0.000 1.079 33 K CA -0.698 55.716 56.287 0.213 0.000 1.000 33 K CB 0.479 33.127 32.500 0.247 0.000 1.038 33 K HN 0.261 nan 8.250 nan 0.000 0.430 34 V N 2.764 122.738 119.914 0.101 0.000 2.775 34 V HA 0.258 4.378 4.120 -0.000 0.000 0.299 34 V C 0.862 176.997 176.094 0.068 0.000 1.062 34 V CA -0.529 61.806 62.300 0.059 0.000 1.063 34 V CB 1.041 32.892 31.823 0.045 0.000 0.994 34 V HN 0.939 nan 8.190 nan 0.000 0.483 35 A N 3.510 126.353 122.820 0.038 0.000 2.406 35 A HA 0.238 4.558 4.320 -0.000 0.000 0.243 35 A C 1.307 178.920 177.584 0.049 0.000 1.082 35 A CA -0.126 51.932 52.037 0.035 0.000 0.786 35 A CB -0.026 18.983 19.000 0.014 0.000 1.029 35 A HN 0.950 nan 8.150 nan 0.000 0.495 36 K N 0.266 120.697 120.400 0.051 0.000 2.127 36 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 36 K C -0.244 176.381 176.600 0.042 0.000 1.047 36 K CA 1.730 58.051 56.287 0.057 0.000 0.927 36 K CB -0.244 32.287 32.500 0.052 0.000 0.716 36 K HN 0.685 nan 8.250 nan 0.000 0.450 37 D N 0.903 121.321 120.400 0.031 0.000 2.885 37 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 37 D C 0.614 176.928 176.300 0.023 0.000 1.129 37 D CA 0.120 54.133 54.000 0.023 0.000 0.991 37 D CB 0.103 40.914 40.800 0.017 0.000 1.137 37 D HN 0.205 nan 8.370 nan 0.000 0.459 38 A N 1.044 123.880 122.820 0.028 0.000 1.833 38 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 38 A C 0.966 178.561 177.584 0.018 0.000 1.275 38 A CA 1.199 53.252 52.037 0.026 0.000 0.602 38 A CB -0.837 18.184 19.000 0.035 0.000 0.929 38 A HN 0.627 nan 8.150 nan 0.000 0.462 39 T N -1.986 112.578 114.554 0.016 0.000 0.915 39 T HA -0.144 4.206 4.350 -0.000 0.000 0.734 39 T C 0.153 174.859 174.700 0.009 0.000 0.985 39 T CA 1.097 63.204 62.100 0.011 0.000 3.878 39 T CB -1.459 67.415 68.868 0.009 0.000 2.195 39 T HN 0.601 nan 8.240 nan 0.000 0.387 40 K N 2.979 123.384 120.400 0.008 0.000 2.144 40 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 40 K C 2.759 179.360 176.600 0.003 0.000 1.047 40 K CA 2.175 58.466 56.287 0.006 0.000 0.927 40 K CB -0.779 31.724 32.500 0.004 0.000 0.716 40 K HN 0.910 nan 8.250 nan 0.000 0.454 41 A N 1.181 124.002 122.820 0.003 0.000 1.842 41 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 41 A C 2.036 179.621 177.584 0.002 0.000 1.206 41 A CA 1.943 53.981 52.037 0.002 0.000 0.630 41 A CB -0.794 18.207 19.000 0.003 0.000 0.839 41 A HN 0.460 nan 8.150 nan 0.000 0.447 42 E N -0.763 119.439 120.200 0.004 0.000 2.492 42 E HA -0.146 4.204 4.350 -0.000 0.000 0.204 42 E C 1.213 177.814 176.600 0.002 0.000 1.073 42 E CA 0.842 57.245 56.400 0.005 0.000 0.887 42 E CB -0.097 29.608 29.700 0.007 0.000 0.813 42 E HN 0.649 nan 8.360 nan 0.000 0.562 43 I N -0.541 120.028 120.570 -0.001 0.000 3.565 43 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 43 I C 2.241 178.346 176.117 -0.021 0.000 1.193 43 I CA 0.115 61.409 61.300 -0.010 0.000 1.402 43 I CB -0.635 37.362 38.000 -0.005 0.000 1.284 43 I HN 0.038 nan 8.210 nan 0.000 0.454 44 K N 2.058 122.450 120.400 -0.013 0.000 2.057 44 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 44 K C 1.956 178.548 176.600 -0.013 0.000 1.050 44 K CA 1.690 57.967 56.287 -0.016 0.000 0.935 44 K CB 0.263 32.758 32.500 -0.008 0.000 0.715 44 K HN 0.250 nan 8.250 nan 0.000 0.439 45 A N 0.557 123.374 122.820 -0.005 0.000 1.984 45 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 45 A C 1.983 179.570 177.584 0.006 0.000 1.173 45 A CA 0.984 53.023 52.037 0.002 0.000 0.673 45 A CB -0.212 18.791 19.000 0.005 0.000 0.830 45 A HN 0.342 nan 8.150 nan 0.000 0.453 46 A N -0.900 121.921 122.820 0.002 0.000 2.258 46 A HA 0.344 4.664 4.320 -0.000 0.000 0.206 46 A C 1.325 178.914 177.584 0.008 0.000 1.222 46 A CA 1.338 53.380 52.037 0.009 0.000 0.822 46 A CB -0.352 18.652 19.000 0.006 0.000 0.804 46 A HN 0.942 nan 8.150 nan 0.000 0.483 47 V N -1.315 118.593 119.914 -0.009 0.000 3.509 47 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 47 V C 1.496 177.585 176.094 -0.009 0.000 1.618 47 V CA 0.948 63.218 62.300 -0.051 0.000 1.088 47 V CB 0.094 31.805 31.823 -0.187 0.000 0.909 47 V HN 0.798 nan 8.190 nan 0.000 0.429 48 Q N -0.282 119.529 119.800 0.018 0.000 2.423 48 Q HA 0.206 4.546 4.340 -0.000 0.000 0.231 48 Q C 0.919 176.955 176.000 0.059 0.000 0.894 48 Q CA 0.124 55.950 55.803 0.039 0.000 0.938 48 Q CB -0.024 28.722 28.738 0.014 0.000 1.079 48 Q HN 0.439 nan 8.270 nan 0.000 0.552 49 K N 0.739 121.168 120.400 0.049 0.000 3.226 49 K HA 0.173 4.493 4.320 -0.000 0.000 0.268 49 K C -0.162 176.480 176.600 0.070 0.000 1.217 49 K CA 0.006 56.321 56.287 0.048 0.000 1.242 49 K CB 0.585 33.103 32.500 0.031 0.000 1.389 49 K HN 0.186 nan 8.250 nan 0.000 0.406 50 L N -2.021 119.274 121.223 0.120 0.000 3.160 50 L HA 0.207 4.547 4.340 -0.000 0.000 0.335 50 L C 0.017 177.024 176.870 0.229 0.000 1.008 50 L CA 0.697 55.636 54.840 0.166 0.000 1.459 50 L CB 0.364 42.551 42.059 0.212 0.000 2.451 50 L HN 0.039 nan 8.230 nan 0.000 0.588 51 F N 1.633 121.569 119.950 -0.024 0.000 2.653 51 F HA 0.392 4.919 4.527 -0.000 0.000 0.304 51 F C 0.769 176.548 175.800 -0.035 0.000 1.092 51 F CA -0.020 57.959 58.000 -0.035 0.000 1.279 51 F CB 0.016 38.987 39.000 -0.049 0.000 1.044 51 F HN 0.128 nan 8.300 nan 0.000 0.564 52 E N 0.109 120.373 120.200 0.106 0.000 2.586 52 E HA -0.163 4.187 4.350 -0.000 0.000 0.259 52 E C -0.640 175.993 176.600 0.056 0.000 1.107 52 E CA 0.492 56.922 56.400 0.050 0.000 0.754 52 E CB -1.826 27.879 29.700 0.008 0.000 1.335 52 E HN 0.198 nan 8.360 nan 0.000 0.411 53 V N -2.459 117.501 119.914 0.078 0.000 2.531 53 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 53 V C 0.079 176.189 176.094 0.028 0.000 1.034 53 V CA -0.914 61.417 62.300 0.051 0.000 0.865 53 V CB 1.980 33.838 31.823 0.059 0.000 0.995 53 V HN 0.121 nan 8.190 nan 0.000 0.424 54 E N 3.116 123.326 120.200 0.018 0.000 2.104 54 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 54 E C -0.603 176.000 176.600 0.005 0.000 1.127 54 E CA -0.185 56.222 56.400 0.011 0.000 0.897 54 E CB 1.644 31.350 29.700 0.011 0.000 1.043 54 E HN 0.678 nan 8.360 nan 0.000 0.410 55 V N 3.474 123.388 119.914 0.001 0.000 2.716 55 V HA 0.083 4.203 4.120 -0.000 0.000 0.304 55 V C 1.016 177.110 176.094 -0.001 0.000 1.053 55 V CA -0.253 62.044 62.300 -0.006 0.000 0.984 55 V CB 1.746 33.559 31.823 -0.016 0.000 1.021 55 V HN 0.752 nan 8.190 nan 0.000 0.467 56 E N 1.112 121.312 120.200 -0.000 0.000 2.256 56 E HA 0.215 4.565 4.350 -0.000 0.000 0.198 56 E C -0.341 176.261 176.600 0.002 0.000 0.908 56 E CA 0.758 57.159 56.400 0.003 0.000 0.915 56 E CB 1.536 31.240 29.700 0.006 0.000 0.890 56 E HN 0.630 nan 8.360 nan 0.000 0.484 57 V N -1.821 118.096 119.914 0.004 0.000 3.242 57 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 57 V C -0.562 175.539 176.094 0.011 0.000 1.352 57 V CA -1.027 61.276 62.300 0.006 0.000 1.052 57 V CB 2.019 33.846 31.823 0.007 0.000 1.101 57 V HN -0.187 nan 8.190 nan 0.000 0.446 58 V N 1.084 121.005 119.914 0.013 0.000 3.126 58 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 58 V C -0.021 176.088 176.094 0.025 0.000 1.138 58 V CA -0.369 61.947 62.300 0.027 0.000 1.034 58 V CB 2.175 34.009 31.823 0.017 0.000 1.075 58 V HN 1.052 nan 8.190 nan 0.000 0.442 59 N N -0.101 118.625 118.700 0.044 0.000 2.575 59 N HA 0.109 4.849 4.740 -0.000 0.000 0.258 59 N C 0.190 175.697 175.510 -0.004 0.000 1.019 59 N CA 1.140 54.186 53.050 -0.006 0.000 0.909 59 N CB 1.012 39.451 38.487 -0.080 0.000 1.728 59 N HN 1.039 nan 8.380 nan 0.000 0.604 60 T N 0.240 114.831 114.554 0.061 0.000 0.541 60 T HA -0.143 4.207 4.350 -0.000 0.000 0.774 60 T C -0.354 174.358 174.700 0.020 0.000 0.992 60 T CA 0.566 62.706 62.100 0.067 0.000 4.077 60 T CB -1.050 67.846 68.868 0.046 0.000 2.303 60 T HN 0.144 nan 8.240 nan 0.000 0.398 61 L N 2.858 124.106 121.223 0.042 0.000 3.146 61 L HA 0.913 5.253 4.340 -0.000 0.000 0.229 61 L C 1.575 178.449 176.870 0.007 0.000 2.007 61 L CA -0.344 54.493 54.840 -0.004 0.000 2.100 61 L CB 0.490 42.535 42.059 -0.024 0.000 2.137 61 L HN 1.095 nan 8.230 nan 0.000 0.564 62 V N -4.419 115.480 119.914 -0.026 0.000 5.003 62 V HA 0.446 4.566 4.120 -0.000 0.000 0.132 62 V C 0.023 176.100 176.094 -0.028 0.000 1.227 62 V CA 0.079 62.383 62.300 0.006 0.000 1.094 62 V CB 0.702 32.529 31.823 0.007 0.000 1.358 62 V HN 0.440 nan 8.190 nan 0.000 0.637 63 V N 0.602 120.459 119.914 -0.094 0.000 3.620 63 V HA 0.051 4.171 4.120 -0.000 0.000 0.517 63 V C -0.602 175.511 176.094 0.032 0.000 0.682 63 V CA 1.087 63.296 62.300 -0.152 0.000 2.072 63 V CB -1.366 30.126 31.823 -0.551 0.000 2.489 63 V HN 1.151 nan 8.190 nan 0.000 0.513 64 K N 0.712 121.144 120.400 0.052 0.000 2.522 64 K HA 0.859 5.179 4.320 -0.000 0.000 0.275 64 K C 0.237 176.933 176.600 0.160 0.000 1.006 64 K CA 0.087 56.457 56.287 0.138 0.000 0.890 64 K CB 2.077 34.626 32.500 0.082 0.000 1.475 64 K HN 1.173 nan 8.250 nan 0.000 0.441 65 G N 0.060 108.962 108.800 0.171 0.000 2.971 65 G HA2 0.700 4.660 3.960 -0.000 0.000 0.235 65 G HA3 0.700 4.660 3.960 -0.000 0.000 0.235 65 G C -1.203 173.752 174.900 0.092 0.000 1.351 65 G CA -0.423 44.768 45.100 0.151 0.000 1.039 65 G HN 0.421 nan 8.290 nan 0.000 0.563 66 K N -1.078 119.369 120.400 0.078 0.000 1.953 66 K HA 0.217 4.537 4.320 -0.000 0.000 0.410 66 K C -1.527 175.102 176.600 0.047 0.000 1.847 66 K CA -0.090 56.230 56.287 0.055 0.000 1.129 66 K CB -0.473 32.054 32.500 0.046 0.000 1.419 66 K HN 0.598 nan 8.250 nan 0.000 0.436 67 V N 2.317 122.258 119.914 0.045 0.000 3.119 67 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 67 V C -0.500 175.614 176.094 0.033 0.000 1.259 67 V CA -1.152 61.171 62.300 0.038 0.000 1.067 67 V CB 2.164 34.012 31.823 0.042 0.000 1.123 67 V HN 0.454 nan 8.190 nan 0.000 0.463 68 K N 0.406 120.823 120.400 0.028 0.000 2.602 68 K HA 0.406 4.726 4.320 -0.000 0.000 0.201 68 K C 0.889 177.507 176.600 0.031 0.000 1.070 68 K CA -0.185 56.116 56.287 0.025 0.000 1.026 68 K CB 0.276 32.782 32.500 0.009 0.000 1.534 68 K HN 0.564 nan 8.250 nan 0.000 0.560 69 R N 0.213 120.743 120.500 0.051 0.000 2.092 69 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 69 R C 0.190 176.548 176.300 0.096 0.000 1.140 69 R CA 1.246 57.385 56.100 0.064 0.000 0.910 69 R CB -0.288 30.050 30.300 0.064 0.000 0.822 69 R HN 0.482 nan 8.270 nan 0.000 0.433 70 H N 0.250 119.324 119.070 0.007 0.000 2.929 70 H HA 0.100 4.656 4.556 -0.000 0.000 0.317 70 H C 0.934 176.266 175.328 0.006 0.000 1.031 70 H CA 0.345 56.396 56.048 0.005 0.000 1.466 70 H CB 0.650 30.414 29.762 0.003 0.000 1.482 70 H HN 0.507 nan 8.280 nan 0.000 0.561 71 G N 4.066 112.658 108.800 -0.347 0.000 4.097 71 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.300 71 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.300 71 G C -0.011 174.787 174.900 -0.169 0.000 0.851 71 G CA 0.716 45.664 45.100 -0.254 0.000 0.716 71 G HN 0.719 nan 8.290 nan 0.000 1.485 72 Q N -1.203 118.497 119.800 -0.167 0.000 2.248 72 Q HA 0.637 4.977 4.340 -0.000 0.000 0.263 72 Q C 0.477 176.439 176.000 -0.064 0.000 1.007 72 Q CA -0.724 55.028 55.803 -0.085 0.000 0.877 72 Q CB 1.738 30.441 28.738 -0.059 0.000 1.315 72 Q HN 0.518 nan 8.270 nan 0.000 0.454 73 R N -0.652 119.835 120.500 -0.021 0.000 3.840 73 R HA -0.151 4.189 4.340 -0.000 0.000 0.464 73 R C -0.784 175.536 176.300 0.033 0.000 0.986 73 R CA 0.750 56.854 56.100 0.008 0.000 1.305 73 R CB -1.038 29.270 30.300 0.013 0.000 1.950 73 R HN 0.435 nan 8.270 nan 0.000 0.526 74 I N -0.314 120.273 120.570 0.027 0.000 2.607 74 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 74 I C 0.238 176.378 176.117 0.038 0.000 1.129 74 I CA -0.435 60.900 61.300 0.059 0.000 1.042 74 I CB 2.023 40.105 38.000 0.135 0.000 1.242 74 I HN 0.167 nan 8.210 nan 0.000 0.421 75 G N 5.380 114.203 108.800 0.039 0.000 1.959 75 G HA2 0.420 4.380 3.960 -0.000 0.000 0.289 75 G HA3 0.420 4.380 3.960 -0.000 0.000 0.289 75 G C -1.395 173.525 174.900 0.032 0.000 1.705 75 G CA -0.708 44.413 45.100 0.035 0.000 0.913 75 G HN 0.706 nan 8.290 nan 0.000 0.686 76 R N 0.590 121.111 120.500 0.035 0.000 3.132 76 R HA 0.678 5.018 4.340 -0.000 0.000 0.257 76 R C 0.285 176.608 176.300 0.038 0.000 1.203 76 R CA -0.901 55.219 56.100 0.033 0.000 1.008 76 R CB 1.236 31.553 30.300 0.029 0.000 1.378 76 R HN 0.522 nan 8.270 nan 0.000 0.448 77 R N -0.895 119.628 120.500 0.039 0.000 2.271 77 R HA 0.369 4.709 4.340 -0.000 0.000 0.175 77 R C 0.012 176.343 176.300 0.052 0.000 1.055 77 R CA 0.626 56.757 56.100 0.052 0.000 1.336 77 R CB 0.424 30.755 30.300 0.052 0.000 1.733 77 R HN 0.620 nan 8.270 nan 0.000 0.565 78 S N -1.761 113.978 115.700 0.064 0.000 4.026 78 S HA 0.091 4.561 4.470 -0.000 0.000 0.198 78 S C -1.428 173.207 174.600 0.059 0.000 1.069 78 S CA -0.215 58.013 58.200 0.048 0.000 1.200 78 S CB 0.155 63.393 63.200 0.063 0.000 1.385 78 S HN 0.717 nan 8.310 nan 0.000 0.449 79 D N -0.466 120.014 120.400 0.134 0.000 10.877 79 D HA -0.107 4.533 4.640 -0.000 0.000 0.348 79 D C -1.349 175.076 176.300 0.209 0.000 3.124 79 D CA 1.266 55.367 54.000 0.168 0.000 2.670 79 D CB -0.122 40.738 40.800 0.099 0.000 1.183 79 D HN 0.317 nan 8.370 nan 0.000 0.937 80 W N 1.793 123.110 121.300 0.027 0.000 2.874 80 W HA 0.590 5.250 4.660 -0.000 0.000 0.403 80 W C -1.148 175.395 176.519 0.039 0.000 1.144 80 W CA -0.401 56.966 57.345 0.037 0.000 1.175 80 W CB 1.040 30.532 29.460 0.053 0.000 1.483 80 W HN 0.557 nan 8.180 nan 0.000 0.591 81 K N 2.793 123.675 120.400 0.803 0.000 2.575 81 K HA 0.269 4.589 4.320 -0.000 0.000 0.271 81 K C -1.499 175.372 176.600 0.452 0.000 1.013 81 K CA -0.374 56.175 56.287 0.438 0.000 0.939 81 K CB 1.023 33.660 32.500 0.228 0.000 1.328 81 K HN 0.296 nan 8.250 nan 0.000 0.450 82 K N 2.148 122.698 120.400 0.251 0.000 2.118 82 K HA 0.733 5.053 4.320 -0.000 0.000 0.267 82 K C -0.740 175.977 176.600 0.195 0.000 0.991 82 K CA -0.737 55.688 56.287 0.229 0.000 0.916 82 K CB 1.816 34.387 32.500 0.119 0.000 1.041 82 K HN 0.606 nan 8.250 nan 0.000 0.455 83 A N 1.754 124.679 122.820 0.176 0.000 2.386 83 A HA 0.507 4.827 4.320 -0.000 0.000 0.308 83 A C -0.888 176.819 177.584 0.205 0.000 1.128 83 A CA -0.469 51.671 52.037 0.172 0.000 0.789 83 A CB 0.548 19.600 19.000 0.087 0.000 1.325 83 A HN 0.770 nan 8.150 nan 0.000 0.437 84 Y N 0.578 120.872 120.300 -0.010 0.000 2.624 84 Y HA 0.359 4.909 4.550 -0.000 0.000 0.260 84 Y C 1.248 177.133 175.900 -0.026 0.000 1.090 84 Y CA 1.133 59.223 58.100 -0.016 0.000 1.347 84 Y CB -0.114 38.334 38.460 -0.021 0.000 1.349 84 Y HN 1.396 nan 8.280 nan 0.000 0.502 85 V N 0.307 120.304 119.914 0.139 0.000 3.692 85 V HA -0.111 4.009 4.120 -0.000 0.000 0.526 85 V C -0.657 175.460 176.094 0.039 0.000 0.682 85 V CA 0.119 62.446 62.300 0.044 0.000 2.085 85 V CB -1.399 30.410 31.823 -0.023 0.000 2.493 85 V HN 0.909 nan 8.190 nan 0.000 0.516 86 T N 3.077 117.641 114.554 0.015 0.000 2.716 86 T HA 0.855 5.205 4.350 -0.000 0.000 0.286 86 T C -0.120 174.576 174.700 -0.006 0.000 1.052 86 T CA -0.245 61.863 62.100 0.014 0.000 1.024 86 T CB 1.829 70.714 68.868 0.029 0.000 1.349 86 T HN 1.383 nan 8.240 nan 0.000 0.525 87 L N -0.453 120.770 121.223 0.000 0.000 2.741 87 L HA 0.739 5.079 4.340 -0.000 0.000 0.217 87 L C -0.474 176.400 176.870 0.007 0.000 1.579 87 L CA -0.408 54.430 54.840 -0.004 0.000 2.792 87 L CB 0.040 42.094 42.059 -0.008 0.000 2.589 87 L HN 0.834 nan 8.230 nan 0.000 0.856 88 K N 0.563 120.970 120.400 0.012 0.000 2.592 88 K HA 0.077 4.397 4.320 -0.000 0.000 0.259 88 K C 0.056 176.669 176.600 0.021 0.000 0.937 88 K CA -0.212 56.084 56.287 0.016 0.000 0.874 88 K CB 1.640 34.148 32.500 0.013 0.000 1.339 88 K HN 0.352 nan 8.250 nan 0.000 0.425 89 E N 1.074 121.289 120.200 0.024 0.000 2.515 89 E HA -0.062 4.288 4.350 -0.000 0.000 0.201 89 E C 0.775 177.390 176.600 0.025 0.000 1.071 89 E CA 0.859 57.276 56.400 0.028 0.000 0.880 89 E CB 0.230 29.946 29.700 0.027 0.000 0.828 89 E HN 0.777 nan 8.360 nan 0.000 0.540 90 G N 0.192 109.005 108.800 0.021 0.000 3.274 90 G HA2 0.077 4.037 3.960 -0.000 0.000 0.250 90 G HA3 0.077 4.037 3.960 -0.000 0.000 0.250 90 G C 0.204 175.114 174.900 0.018 0.000 1.024 90 G CA -0.322 44.789 45.100 0.019 0.000 0.840 90 G HN 0.087 nan 8.290 nan 0.000 0.522 91 Q N 1.423 121.234 119.800 0.019 0.000 3.147 91 Q HA 0.262 4.602 4.340 -0.000 0.000 0.224 91 Q C -0.956 175.054 176.000 0.017 0.000 0.901 91 Q CA -0.628 55.186 55.803 0.017 0.000 0.729 91 Q CB 1.243 29.989 28.738 0.014 0.000 1.363 91 Q HN 0.260 nan 8.270 nan 0.000 0.467 92 N N 1.320 120.033 118.700 0.021 0.000 2.879 92 N HA 0.491 5.231 4.740 -0.000 0.000 0.329 92 N C -0.081 175.438 175.510 0.015 0.000 1.337 92 N CA -0.671 52.391 53.050 0.020 0.000 0.844 92 N CB 0.803 39.313 38.487 0.039 0.000 1.236 92 N HN 0.295 nan 8.380 nan 0.000 0.601 93 L N -3.396 117.832 121.223 0.008 0.000 3.366 93 L HA 0.497 4.837 4.340 -0.000 0.000 0.304 93 L C -0.708 176.177 176.870 0.025 0.000 1.292 93 L CA -0.855 53.989 54.840 0.006 0.000 1.012 93 L CB -1.050 41.004 42.059 -0.009 0.000 1.414 93 L HN 0.238 nan 8.230 nan 0.000 0.603 94 D N 0.822 121.255 120.400 0.055 0.000 2.704 94 D HA -0.287 4.353 4.640 -0.000 0.000 0.232 94 D C 0.003 176.400 176.300 0.161 0.000 1.183 94 D CA 1.028 55.085 54.000 0.094 0.000 0.647 94 D CB -1.297 39.540 40.800 0.063 0.000 1.013 94 D HN 0.359 nan 8.370 nan 0.000 0.415 95 F N -1.540 118.427 119.950 0.028 0.000 1.934 95 F HA -0.277 4.250 4.527 -0.000 0.000 0.146 95 F C 0.866 176.683 175.800 0.028 0.000 0.987 95 F CA 0.612 58.633 58.000 0.034 0.000 0.618 95 F CB 0.153 39.170 39.000 0.029 0.000 0.785 95 F HN 0.084 nan 8.300 nan 0.000 0.747 96 V N 4.872 124.807 119.914 0.035 0.000 2.287 96 V HA 0.775 4.895 4.120 -0.000 0.000 0.246 96 V C 0.728 176.985 176.094 0.272 0.000 1.165 96 V CA 0.432 62.785 62.300 0.088 0.000 1.088 96 V CB -0.102 31.694 31.823 -0.045 0.000 1.242 96 V HN 1.458 nan 8.190 nan 0.000 0.497 97 G N 1.584 110.686 108.800 0.503 0.000 2.343 97 G HA2 0.643 4.603 3.960 -0.000 0.000 0.289 97 G HA3 0.643 4.603 3.960 -0.000 0.000 0.289 97 G C -0.148 174.860 174.900 0.180 0.000 1.295 97 G CA 0.013 45.415 45.100 0.504 0.000 0.869 97 G HN 1.674 nan 8.290 nan 0.000 0.522 98 G N -1.380 107.405 108.800 -0.024 0.000 1.838 98 G HA2 0.675 4.635 3.960 -0.000 0.000 0.067 98 G HA3 0.675 4.635 3.960 -0.000 0.000 0.067 98 G C 0.321 175.174 174.900 -0.077 0.000 1.666 98 G CA 2.040 47.043 45.100 -0.162 0.000 1.135 98 G HN 2.788 nan 8.290 nan 0.000 0.333 99 A N -2.450 120.351 122.820 -0.031 0.000 2.696 99 A HA 1.128 5.448 4.320 -0.000 0.000 0.296 99 A C -0.261 177.320 177.584 -0.004 0.000 1.043 99 A CA 1.564 53.592 52.037 -0.014 0.000 0.574 99 A CB -0.298 18.686 19.000 -0.027 0.000 1.509 99 A HN 2.713 nan 8.150 nan 0.000 0.670 100 E N 0.000 120.198 120.200 -0.003 0.000 2.725 100 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 100 E CA 0.000 nan 56.400 nan 0.000 0.976 100 E CB 0.000 nan 29.700 nan 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440