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 2vhm_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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 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 2.081 122.658 120.570 0.011 0.000 3.833 2 I HA 0.320 4.490 4.170 -0.000 0.000 0.328 2 I C 1.469 177.593 176.117 0.012 0.000 1.554 2 I CA 0.099 61.405 61.300 0.010 0.000 1.116 2 I CB -0.707 37.299 38.000 0.009 0.000 1.182 2 I HN 0.795 nan 8.210 nan 0.000 0.459 3 R N 2.886 123.394 120.500 0.014 0.000 2.133 3 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 3 R C 0.721 177.029 176.300 0.014 0.000 1.151 3 R CA 1.209 57.318 56.100 0.015 0.000 0.971 3 R CB -0.251 30.059 30.300 0.018 0.000 0.866 3 R HN 0.467 nan 8.270 nan 0.000 0.447 4 E N 1.375 121.582 120.200 0.012 0.000 2.395 4 E HA -0.162 4.188 4.350 -0.000 0.000 0.237 4 E C -0.062 176.544 176.600 0.010 0.000 1.254 4 E CA 1.022 57.428 56.400 0.010 0.000 0.965 4 E CB -0.026 29.680 29.700 0.009 0.000 1.068 4 E HN 0.672 nan 8.360 nan 0.000 0.471 5 E N 2.727 122.933 120.200 0.011 0.000 2.189 5 E HA -0.054 4.296 4.350 -0.000 0.000 0.281 5 E C 0.558 177.165 176.600 0.011 0.000 1.067 5 E CA -0.267 56.139 56.400 0.010 0.000 2.082 5 E CB -0.154 29.552 29.700 0.010 0.000 2.818 5 E HN 0.306 nan 8.360 nan 0.000 1.108 6 R N 0.912 121.420 120.500 0.012 0.000 2.472 6 R HA 0.277 4.617 4.340 -0.000 0.000 0.368 6 R C 0.642 176.952 176.300 0.017 0.000 0.825 6 R CA -0.006 56.102 56.100 0.014 0.000 1.025 6 R CB 0.112 30.419 30.300 0.012 0.000 1.541 6 R HN 0.232 nan 8.270 nan 0.000 0.589 7 L N 1.715 122.949 121.223 0.018 0.000 2.353 7 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 7 L C 1.646 178.532 176.870 0.027 0.000 1.133 7 L CA 1.470 56.323 54.840 0.022 0.000 0.798 7 L CB -0.615 41.458 42.059 0.023 0.000 0.922 7 L HN 0.495 nan 8.230 nan 0.000 0.445 8 L N -0.662 120.575 121.223 0.023 0.000 2.085 8 L HA -0.210 4.130 4.340 -0.000 0.000 0.218 8 L C 1.998 178.886 176.870 0.029 0.000 1.080 8 L CA 2.327 57.181 54.840 0.024 0.000 0.776 8 L CB -1.338 40.732 42.059 0.018 0.000 0.891 8 L HN 0.357 nan 8.230 nan 0.000 0.437 9 K N -1.391 119.024 120.400 0.025 0.000 2.972 9 K HA 0.227 4.546 4.320 -0.000 0.000 0.187 9 K C 1.095 177.708 176.600 0.021 0.000 1.122 9 K CA 0.455 56.756 56.287 0.024 0.000 1.080 9 K CB 0.668 33.178 32.500 0.016 0.000 0.720 9 K HN 0.177 nan 8.250 nan 0.000 0.429 10 V N -1.016 118.911 119.914 0.022 0.000 2.295 10 V HA -0.118 4.001 4.120 -0.000 0.000 0.246 10 V C 1.304 177.408 176.094 0.016 0.000 1.049 10 V CA 0.921 63.232 62.300 0.018 0.000 1.024 10 V CB -0.441 31.391 31.823 0.016 0.000 0.648 10 V HN 0.074 nan 8.190 nan 0.000 0.447 11 L N -0.368 120.864 121.223 0.016 0.000 2.341 11 L HA 0.346 4.686 4.340 -0.000 0.000 0.185 11 L C 1.584 178.464 176.870 0.016 0.000 1.091 11 L CA 1.614 56.460 54.840 0.010 0.000 0.899 11 L CB -0.350 41.715 42.059 0.009 0.000 1.357 11 L HN 0.436 nan 8.230 nan 0.000 0.535 12 R N -2.596 117.914 120.500 0.018 0.000 3.173 12 R HA 0.497 4.837 4.340 -0.000 0.000 0.091 12 R C -1.560 174.747 176.300 0.012 0.000 0.496 12 R CA -0.052 56.053 56.100 0.008 0.000 0.268 12 R CB -0.276 30.013 30.300 -0.017 0.000 0.605 12 R HN 0.601 nan 8.270 nan 0.000 0.315 13 A N 2.129 124.939 122.820 -0.017 0.000 2.293 13 A HA 0.670 4.990 4.320 -0.000 0.000 0.302 13 A C -2.497 175.087 177.584 0.001 0.000 1.119 13 A CA -1.288 50.738 52.037 -0.018 0.000 0.823 13 A CB 0.597 19.554 19.000 -0.072 0.000 1.097 13 A HN 0.179 nan 8.150 nan 0.000 0.491 14 P HA 0.201 nan 4.420 nan 0.000 0.275 14 P C 0.372 177.703 177.300 0.052 0.000 1.266 14 P CA -0.073 63.054 63.100 0.045 0.000 0.793 14 P CB 0.589 32.325 31.700 0.059 0.000 1.074 15 H N -0.321 118.761 119.070 0.019 0.000 2.481 15 H HA 0.153 4.709 4.556 -0.000 0.000 0.291 15 H C -0.003 175.347 175.328 0.037 0.000 1.009 15 H CA 0.410 56.487 56.048 0.049 0.000 1.282 15 H CB 0.171 29.975 29.762 0.070 0.000 1.457 15 H HN 0.042 nan 8.280 nan 0.000 0.525 16 V N 2.000 122.037 119.914 0.206 0.000 3.666 16 V HA -0.186 3.934 4.120 -0.000 0.000 0.517 16 V C -0.287 175.899 176.094 0.153 0.000 0.682 16 V CA 1.309 63.685 62.300 0.127 0.000 2.067 16 V CB -0.613 31.262 31.823 0.085 0.000 2.480 16 V HN 1.047 nan 8.190 nan 0.000 0.513 17 S N 3.185 118.926 115.700 0.068 0.000 2.710 17 S HA 0.217 4.687 4.470 -0.000 0.000 0.283 17 S C 0.413 175.016 174.600 0.004 0.000 1.181 17 S CA 0.045 58.274 58.200 0.047 0.000 1.217 17 S CB 0.660 63.893 63.200 0.055 0.000 1.247 17 S HN 0.805 nan 8.310 nan 0.000 0.432 18 E N 1.209 121.405 120.200 -0.007 0.000 2.000 18 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 18 E C 1.817 178.399 176.600 -0.030 0.000 1.011 18 E CA 1.477 57.868 56.400 -0.015 0.000 0.836 18 E CB -0.457 29.234 29.700 -0.015 0.000 0.778 18 E HN 0.499 nan 8.360 nan 0.000 0.462 19 K N 0.657 121.026 120.400 -0.052 0.000 2.089 19 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 19 K C 1.328 177.886 176.600 -0.070 0.000 1.048 19 K CA 0.872 57.126 56.287 -0.055 0.000 0.926 19 K CB -0.613 31.840 32.500 -0.078 0.000 0.714 19 K HN 0.143 nan 8.250 nan 0.000 0.448 20 A N 0.419 123.186 122.820 -0.089 0.000 2.364 20 A HA 0.183 4.503 4.320 -0.000 0.000 0.258 20 A C 1.233 178.797 177.584 -0.033 0.000 1.131 20 A CA 0.754 52.749 52.037 -0.070 0.000 0.800 20 A CB 0.145 19.119 19.000 -0.043 0.000 1.086 20 A HN 0.355 nan 8.150 nan 0.000 0.508 21 S N -2.122 113.566 115.700 -0.021 0.000 1.694 21 S HA -0.298 4.172 4.470 -0.000 0.000 0.236 21 S C 1.525 176.119 174.600 -0.010 0.000 0.821 21 S CA 2.826 61.020 58.200 -0.009 0.000 1.530 21 S CB -2.235 60.962 63.200 -0.004 0.000 1.703 21 S HN 1.734 nan 8.310 nan 0.000 0.517 22 T N 1.278 115.825 114.554 -0.011 0.000 3.051 22 T HA 0.377 4.727 4.350 -0.000 0.000 0.269 22 T C 1.663 176.361 174.700 -0.004 0.000 1.127 22 T CA 1.520 63.617 62.100 -0.005 0.000 1.107 22 T CB -0.478 68.388 68.868 -0.003 0.000 0.898 22 T HN 0.836 nan 8.240 nan 0.000 0.517 23 A N 1.979 124.786 122.820 -0.022 0.000 1.883 23 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 23 A C 1.544 179.123 177.584 -0.008 0.000 1.186 23 A CA 1.058 53.076 52.037 -0.031 0.000 0.624 23 A CB -0.752 18.200 19.000 -0.080 0.000 0.822 23 A HN 0.447 nan 8.150 nan 0.000 0.444 24 M N 0.507 120.102 119.600 -0.008 0.000 3.588 24 M HA 0.230 4.710 4.480 -0.000 0.000 0.197 24 M C 0.376 176.679 176.300 0.005 0.000 1.623 24 M CA 0.393 55.693 55.300 0.001 0.000 1.718 24 M CB -0.693 31.908 32.600 0.001 0.000 1.187 24 M HN 0.557 nan 8.290 nan 0.000 0.541 25 E N 0.261 120.467 120.200 0.009 0.000 4.296 25 E HA 0.223 4.573 4.350 -0.000 0.000 0.184 25 E C 1.140 177.749 176.600 0.014 0.000 1.198 25 E CA 0.004 56.410 56.400 0.010 0.000 0.767 25 E CB 0.038 29.744 29.700 0.010 0.000 2.656 25 E HN 0.081 nan 8.360 nan 0.000 0.516 26 K N 0.766 121.175 120.400 0.016 0.000 2.008 26 K HA -0.159 4.161 4.320 -0.000 0.000 0.231 26 K C 0.693 177.303 176.600 0.017 0.000 1.031 26 K CA 2.316 58.612 56.287 0.016 0.000 0.995 26 K CB -1.158 31.354 32.500 0.019 0.000 0.747 26 K HN 0.090 nan 8.250 nan 0.000 0.447 27 S N -1.102 114.611 115.700 0.021 0.000 2.689 27 S HA 0.389 4.859 4.470 -0.000 0.000 0.306 27 S C -0.809 173.802 174.600 0.020 0.000 1.104 27 S CA -0.803 57.409 58.200 0.021 0.000 0.973 27 S CB 0.908 64.123 63.200 0.024 0.000 1.121 27 S HN 0.407 nan 8.310 nan 0.000 0.523 28 N N 2.678 121.389 118.700 0.018 0.000 3.085 28 N HA 0.049 4.789 4.740 -0.000 0.000 0.313 28 N C -0.167 175.351 175.510 0.013 0.000 1.277 28 N CA 0.169 53.229 53.050 0.017 0.000 1.150 28 N CB -0.786 37.714 38.487 0.021 0.000 1.437 28 N HN 0.632 nan 8.380 nan 0.000 0.558 29 T N -1.986 112.577 114.554 0.015 0.000 2.779 29 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 29 T C 0.859 175.544 174.700 -0.025 0.000 0.938 29 T CA -0.676 61.434 62.100 0.017 0.000 1.119 29 T CB 1.085 69.987 68.868 0.057 0.000 0.891 29 T HN 0.199 nan 8.240 nan 0.000 0.526 30 I N 3.132 123.673 120.570 -0.049 0.000 4.575 30 I HA 0.599 4.769 4.170 -0.000 0.000 0.212 30 I C 0.963 176.984 176.117 -0.159 0.000 1.552 30 I CA -0.527 60.725 61.300 -0.079 0.000 1.147 30 I CB 1.338 39.302 38.000 -0.061 0.000 1.680 30 I HN 0.649 nan 8.210 nan 0.000 0.682 31 V N -1.220 118.615 119.914 -0.132 0.000 5.031 31 V HA 0.456 4.576 4.120 -0.000 0.000 0.141 31 V C -0.535 175.525 176.094 -0.057 0.000 0.996 31 V CA -0.298 61.905 62.300 -0.161 0.000 1.362 31 V CB -0.502 31.258 31.823 -0.105 0.000 2.079 31 V HN 0.650 nan 8.190 nan 0.000 0.492 32 L N 1.527 122.763 121.223 0.021 0.000 2.975 32 L HA -0.089 4.251 4.340 -0.000 0.000 0.628 32 L C 0.031 176.953 176.870 0.088 0.000 1.006 32 L CA 1.098 55.959 54.840 0.034 0.000 1.321 32 L CB -1.793 40.241 42.059 -0.042 0.000 1.705 32 L HN 0.947 nan 8.230 nan 0.000 0.822 33 K N 1.359 121.848 120.400 0.148 0.000 2.165 33 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 33 K C 0.022 176.682 176.600 0.099 0.000 1.091 33 K CA -0.680 55.730 56.287 0.205 0.000 1.019 33 K CB 0.426 33.067 32.500 0.235 0.000 1.101 33 K HN 0.266 nan 8.250 nan 0.000 0.397 34 V N 2.737 122.711 119.914 0.100 0.000 2.775 34 V HA 0.260 4.380 4.120 -0.000 0.000 0.299 34 V C 0.861 176.997 176.094 0.069 0.000 1.062 34 V CA -0.516 61.820 62.300 0.061 0.000 1.063 34 V CB 1.049 32.901 31.823 0.049 0.000 0.994 34 V HN 0.934 nan 8.190 nan 0.000 0.483 35 A N 3.476 126.320 122.820 0.040 0.000 2.406 35 A HA 0.248 4.568 4.320 -0.000 0.000 0.243 35 A C 1.295 178.910 177.584 0.050 0.000 1.082 35 A CA -0.143 51.916 52.037 0.036 0.000 0.786 35 A CB -0.013 18.997 19.000 0.016 0.000 1.029 35 A HN 0.948 nan 8.150 nan 0.000 0.495 36 K N 0.253 120.685 120.400 0.052 0.000 2.113 36 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 36 K C -0.259 176.368 176.600 0.044 0.000 1.047 36 K CA 1.713 58.035 56.287 0.058 0.000 0.928 36 K CB -0.237 32.295 32.500 0.053 0.000 0.716 36 K HN 0.683 nan 8.250 nan 0.000 0.446 37 D N 0.915 121.335 120.400 0.033 0.000 2.885 37 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 37 D C 0.602 176.918 176.300 0.026 0.000 1.129 37 D CA 0.112 54.128 54.000 0.026 0.000 0.991 37 D CB 0.114 40.926 40.800 0.020 0.000 1.137 37 D HN 0.202 nan 8.370 nan 0.000 0.459 38 A N 1.035 123.874 122.820 0.031 0.000 1.858 38 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 38 A C 0.959 178.557 177.584 0.022 0.000 1.320 38 A CA 1.187 53.242 52.037 0.030 0.000 0.601 38 A CB -0.822 18.201 19.000 0.039 0.000 0.976 38 A HN 0.631 nan 8.150 nan 0.000 0.470 39 T N -1.988 112.578 114.554 0.021 0.000 0.915 39 T HA -0.141 4.209 4.350 -0.000 0.000 0.734 39 T C 0.141 174.850 174.700 0.015 0.000 0.985 39 T CA 1.093 63.202 62.100 0.015 0.000 3.878 39 T CB -1.465 67.411 68.868 0.013 0.000 2.195 39 T HN 0.598 nan 8.240 nan 0.000 0.387 40 K N 2.948 123.356 120.400 0.013 0.000 2.144 40 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 40 K C 2.752 179.357 176.600 0.009 0.000 1.047 40 K CA 2.119 58.413 56.287 0.012 0.000 0.927 40 K CB -0.747 31.759 32.500 0.010 0.000 0.716 40 K HN 0.902 nan 8.250 nan 0.000 0.454 41 A N 1.188 124.013 122.820 0.009 0.000 1.834 41 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 41 A C 2.027 179.617 177.584 0.009 0.000 1.203 41 A CA 1.899 53.941 52.037 0.009 0.000 0.621 41 A CB -0.755 18.250 19.000 0.008 0.000 0.841 41 A HN 0.449 nan 8.150 nan 0.000 0.446 42 E N -0.752 119.455 120.200 0.011 0.000 2.501 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.203 42 E C 1.177 177.783 176.600 0.010 0.000 1.072 42 E CA 0.794 57.201 56.400 0.012 0.000 0.885 42 E CB -0.094 29.614 29.700 0.013 0.000 0.813 42 E HN 0.651 nan 8.360 nan 0.000 0.556 43 I N -0.592 119.982 120.570 0.007 0.000 3.812 43 I HA -0.062 4.108 4.170 -0.000 0.000 0.292 43 I C 2.221 178.333 176.117 -0.009 0.000 1.206 43 I CA 0.084 61.384 61.300 -0.001 0.000 1.370 43 I CB -0.621 37.382 38.000 0.004 0.000 1.328 43 I HN 0.035 nan 8.210 nan 0.000 0.453 44 K N 2.099 122.499 120.400 -0.001 0.000 2.097 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 44 K C 1.931 178.532 176.600 0.001 0.000 1.050 44 K CA 1.710 57.995 56.287 -0.003 0.000 0.938 44 K CB 0.271 32.774 32.500 0.004 0.000 0.718 44 K HN 0.259 nan 8.250 nan 0.000 0.442 45 A N 0.489 123.313 122.820 0.007 0.000 1.984 45 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 45 A C 1.972 179.568 177.584 0.020 0.000 1.173 45 A CA 0.935 52.981 52.037 0.015 0.000 0.673 45 A CB -0.178 18.831 19.000 0.016 0.000 0.830 45 A HN 0.336 nan 8.150 nan 0.000 0.453 46 A N -0.888 121.941 122.820 0.015 0.000 2.258 46 A HA 0.346 4.666 4.320 -0.000 0.000 0.206 46 A C 1.318 178.916 177.584 0.024 0.000 1.222 46 A CA 1.338 53.388 52.037 0.023 0.000 0.822 46 A CB -0.343 18.667 19.000 0.017 0.000 0.804 46 A HN 0.941 nan 8.150 nan 0.000 0.483 47 V N -1.259 118.660 119.914 0.009 0.000 3.509 47 V HA 0.029 4.149 4.120 -0.000 0.000 0.286 47 V C 1.485 177.591 176.094 0.019 0.000 1.618 47 V CA 0.930 63.213 62.300 -0.028 0.000 1.088 47 V CB 0.091 31.815 31.823 -0.165 0.000 0.909 47 V HN 0.799 nan 8.190 nan 0.000 0.429 48 Q N -0.235 119.592 119.800 0.044 0.000 2.423 48 Q HA 0.201 4.541 4.340 -0.000 0.000 0.231 48 Q C 0.899 176.951 176.000 0.086 0.000 0.894 48 Q CA 0.134 55.978 55.803 0.068 0.000 0.938 48 Q CB -0.036 28.725 28.738 0.040 0.000 1.079 48 Q HN 0.446 nan 8.270 nan 0.000 0.552 49 K N 0.769 121.211 120.400 0.070 0.000 3.226 49 K HA 0.169 4.489 4.320 -0.000 0.000 0.268 49 K C -0.161 176.494 176.600 0.091 0.000 1.217 49 K CA 0.014 56.342 56.287 0.068 0.000 1.242 49 K CB 0.563 33.090 32.500 0.046 0.000 1.389 49 K HN 0.192 nan 8.250 nan 0.000 0.406 50 L N -2.086 119.225 121.223 0.147 0.000 3.160 50 L HA 0.193 4.533 4.340 -0.000 0.000 0.335 50 L C -0.030 177.001 176.870 0.268 0.000 1.008 50 L CA 0.687 55.643 54.840 0.193 0.000 1.459 50 L CB 0.340 42.541 42.059 0.238 0.000 2.451 50 L HN 0.043 nan 8.230 nan 0.000 0.588 51 F N 1.674 121.634 119.950 0.017 0.000 2.653 51 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 51 F C 0.796 176.608 175.800 0.021 0.000 1.092 51 F CA 0.028 58.040 58.000 0.019 0.000 1.279 51 F CB 0.020 39.031 39.000 0.019 0.000 1.044 51 F HN 0.132 nan 8.300 nan 0.000 0.564 52 E N 0.085 120.375 120.200 0.150 0.000 2.586 52 E HA -0.165 4.185 4.350 -0.000 0.000 0.259 52 E C -0.628 176.033 176.600 0.100 0.000 1.107 52 E CA 0.498 56.952 56.400 0.090 0.000 0.754 52 E CB -1.827 27.902 29.700 0.048 0.000 1.335 52 E HN 0.199 nan 8.360 nan 0.000 0.411 53 V N -2.450 117.539 119.914 0.125 0.000 2.531 53 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 53 V C 0.092 176.226 176.094 0.067 0.000 1.034 53 V CA -0.915 61.446 62.300 0.101 0.000 0.865 53 V CB 1.978 33.879 31.823 0.130 0.000 0.995 53 V HN 0.116 nan 8.190 nan 0.000 0.424 54 E N 3.088 123.318 120.200 0.050 0.000 2.166 54 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 54 E C -0.603 176.014 176.600 0.029 0.000 1.095 54 E CA -0.173 56.249 56.400 0.036 0.000 0.888 54 E CB 1.647 31.365 29.700 0.030 0.000 1.041 54 E HN 0.674 nan 8.360 nan 0.000 0.414 55 V N 3.438 123.366 119.914 0.024 0.000 2.834 55 V HA 0.091 4.211 4.120 -0.000 0.000 0.313 55 V C 1.000 177.103 176.094 0.014 0.000 1.060 55 V CA -0.281 62.029 62.300 0.016 0.000 0.989 55 V CB 1.774 33.602 31.823 0.007 0.000 1.041 55 V HN 0.750 nan 8.190 nan 0.000 0.459 56 E N 0.975 121.182 120.200 0.013 0.000 2.256 56 E HA 0.220 4.570 4.350 -0.000 0.000 0.198 56 E C -0.367 176.239 176.600 0.011 0.000 0.908 56 E CA 0.758 57.165 56.400 0.012 0.000 0.915 56 E CB 1.551 31.259 29.700 0.012 0.000 0.890 56 E HN 0.625 nan 8.360 nan 0.000 0.484 57 V N -1.786 118.135 119.914 0.012 0.000 3.242 57 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 57 V C -0.548 175.558 176.094 0.020 0.000 1.352 57 V CA -1.028 61.280 62.300 0.013 0.000 1.052 57 V CB 2.014 33.844 31.823 0.012 0.000 1.101 57 V HN -0.184 nan 8.190 nan 0.000 0.446 58 V N 0.969 120.895 119.914 0.020 0.000 3.126 58 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 58 V C -0.036 176.077 176.094 0.031 0.000 1.138 58 V CA -0.368 61.953 62.300 0.035 0.000 1.034 58 V CB 2.177 34.015 31.823 0.025 0.000 1.075 58 V HN 1.050 nan 8.190 nan 0.000 0.442 59 N N -0.131 118.600 118.700 0.052 0.000 2.575 59 N HA 0.109 4.849 4.740 -0.000 0.000 0.258 59 N C 0.220 175.734 175.510 0.006 0.000 1.019 59 N CA 1.155 54.206 53.050 0.002 0.000 0.909 59 N CB 1.005 39.450 38.487 -0.071 0.000 1.728 59 N HN 1.044 nan 8.380 nan 0.000 0.604 60 T N 0.265 114.863 114.554 0.074 0.000 0.541 60 T HA -0.143 4.206 4.350 -0.000 0.000 0.774 60 T C -0.366 174.352 174.700 0.030 0.000 0.992 60 T CA 0.583 62.729 62.100 0.077 0.000 4.077 60 T CB -1.040 67.860 68.868 0.053 0.000 2.303 60 T HN 0.145 nan 8.240 nan 0.000 0.398 61 L N 2.797 124.050 121.223 0.050 0.000 3.060 61 L HA 0.909 5.249 4.340 -0.000 0.000 0.235 61 L C 1.545 178.422 176.870 0.012 0.000 1.868 61 L CA -0.362 54.480 54.840 0.002 0.000 1.901 61 L CB 0.505 42.555 42.059 -0.015 0.000 2.022 61 L HN 1.085 nan 8.230 nan 0.000 0.554 62 V N -4.380 115.521 119.914 -0.022 0.000 5.003 62 V HA 0.450 4.570 4.120 -0.000 0.000 0.132 62 V C 0.058 176.137 176.094 -0.025 0.000 1.227 62 V CA 0.078 62.384 62.300 0.010 0.000 1.094 62 V CB 0.695 32.523 31.823 0.008 0.000 1.358 62 V HN 0.446 nan 8.190 nan 0.000 0.637 63 V N 0.561 120.420 119.914 -0.092 0.000 3.643 63 V HA 0.050 4.170 4.120 -0.000 0.000 0.520 63 V C -0.601 175.510 176.094 0.029 0.000 0.682 63 V CA 1.084 63.293 62.300 -0.151 0.000 2.076 63 V CB -1.369 30.130 31.823 -0.540 0.000 2.490 63 V HN 1.153 nan 8.190 nan 0.000 0.513 64 K N 0.570 120.999 120.400 0.048 0.000 2.522 64 K HA 0.853 5.173 4.320 -0.000 0.000 0.275 64 K C 0.224 176.917 176.600 0.155 0.000 1.006 64 K CA 0.081 56.449 56.287 0.135 0.000 0.890 64 K CB 2.058 34.606 32.500 0.080 0.000 1.475 64 K HN 1.182 nan 8.250 nan 0.000 0.441 65 G N 0.056 108.957 108.800 0.167 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 -1.205 173.748 174.900 0.089 0.000 1.351 65 G CA -0.423 44.766 45.100 0.147 0.000 1.039 65 G HN 0.424 nan 8.290 nan 0.000 0.563 66 K N -1.060 119.385 120.400 0.074 0.000 1.953 66 K HA 0.212 4.532 4.320 -0.000 0.000 0.410 66 K C -1.436 175.190 176.600 0.043 0.000 1.847 66 K CA -0.064 56.254 56.287 0.051 0.000 1.129 66 K CB -0.503 32.022 32.500 0.041 0.000 1.419 66 K HN 0.587 nan 8.250 nan 0.000 0.436 67 V N 1.934 121.872 119.914 0.041 0.000 3.119 67 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 67 V C -0.767 175.345 176.094 0.031 0.000 1.304 67 V CA -0.604 61.716 62.300 0.035 0.000 1.057 67 V CB 2.053 33.898 31.823 0.038 0.000 1.150 67 V HN 0.687 nan 8.190 nan 0.000 0.474 68 K N 1.053 121.471 120.400 0.030 0.000 2.375 68 K HA 0.879 5.198 4.320 -0.000 0.000 0.249 68 K C -0.867 175.759 176.600 0.043 0.000 0.942 68 K CA -0.578 55.728 56.287 0.032 0.000 0.806 68 K CB 2.267 34.780 32.500 0.022 0.000 1.227 68 K HN 0.548 nan 8.250 nan 0.000 0.430 69 R N 1.272 121.811 120.500 0.064 0.000 2.728 69 R HA 0.400 4.740 4.340 -0.000 0.000 0.259 69 R C -1.925 174.478 176.300 0.171 0.000 1.057 69 R CA -0.553 55.597 56.100 0.084 0.000 0.908 69 R CB 1.026 31.360 30.300 0.057 0.000 1.259 69 R HN 1.071 nan 8.270 nan 0.000 0.472 70 H N -0.851 118.222 119.070 0.004 0.000 2.866 70 H HA 0.225 4.781 4.556 -0.000 0.000 0.259 70 H C 0.672 176.002 175.328 0.003 0.000 1.442 70 H CA 0.426 56.476 56.048 0.003 0.000 1.156 70 H CB 0.519 30.283 29.762 0.004 0.000 1.785 70 H HN 0.618 nan 8.280 nan 0.000 0.456 71 G N -0.408 108.218 108.800 -0.290 0.000 2.471 71 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 71 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 71 G C 0.527 175.466 174.900 0.065 0.000 1.125 71 G CA 0.979 46.015 45.100 -0.107 0.000 0.775 71 G HN 0.461 nan 8.290 nan 0.000 0.548 72 Q N -1.021 118.925 119.800 0.244 0.000 2.653 72 Q HA 0.315 4.655 4.340 -0.000 0.000 0.212 72 Q C 0.073 176.154 176.000 0.135 0.000 0.951 72 Q CA -0.468 55.438 55.803 0.172 0.000 0.535 72 Q CB 0.646 29.481 28.738 0.162 0.000 3.737 72 Q HN 0.345 nan 8.270 nan 0.000 0.401 73 R N 0.312 120.862 120.500 0.082 0.000 2.713 73 R HA 0.481 4.821 4.340 -0.000 0.000 0.282 73 R C -0.533 175.721 176.300 -0.077 0.000 1.472 73 R CA -0.071 56.044 56.100 0.025 0.000 1.060 73 R CB 0.765 31.071 30.300 0.009 0.000 1.237 73 R HN 0.364 nan 8.270 nan 0.000 0.484 74 I N 0.931 121.455 120.570 -0.077 0.000 4.313 74 I HA 0.504 4.674 4.170 -0.000 0.000 0.257 74 I C 0.438 176.531 176.117 -0.041 0.000 0.884 74 I CA -0.125 61.075 61.300 -0.167 0.000 2.379 74 I CB 0.749 38.483 38.000 -0.443 0.000 1.529 74 I HN 0.858 nan 8.210 nan 0.000 0.486 75 G N 2.506 111.315 108.800 0.014 0.000 2.879 75 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 75 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 75 G C -0.843 174.069 174.900 0.020 0.000 1.115 75 G CA -0.271 44.846 45.100 0.029 0.000 0.770 75 G HN 0.620 nan 8.290 nan 0.000 0.601 76 R N 0.631 121.150 120.500 0.031 0.000 3.132 76 R HA 0.707 5.047 4.340 -0.000 0.000 0.257 76 R C 0.914 177.235 176.300 0.036 0.000 1.203 76 R CA -0.785 55.333 56.100 0.029 0.000 1.008 76 R CB 0.950 31.269 30.300 0.032 0.000 1.378 76 R HN 0.700 nan 8.270 nan 0.000 0.448 77 R N -0.895 119.628 120.500 0.038 0.000 2.465 77 R HA 0.381 4.721 4.340 -0.000 0.000 0.198 77 R C 0.005 176.336 176.300 0.052 0.000 1.188 77 R CA 0.605 56.735 56.100 0.050 0.000 1.080 77 R CB 0.457 30.788 30.300 0.050 0.000 1.862 77 R HN 0.618 nan 8.270 nan 0.000 0.517 78 S N -1.744 113.994 115.700 0.064 0.000 4.026 78 S HA 0.092 4.562 4.470 -0.000 0.000 0.198 78 S C -1.431 173.205 174.600 0.059 0.000 1.069 78 S CA -0.218 58.011 58.200 0.048 0.000 1.200 78 S CB 0.147 63.386 63.200 0.065 0.000 1.385 78 S HN 0.717 nan 8.310 nan 0.000 0.449 79 D N -0.438 120.041 120.400 0.132 0.000 10.877 79 D HA -0.108 4.532 4.640 -0.000 0.000 0.348 79 D C -1.357 175.066 176.300 0.206 0.000 3.124 79 D CA 1.264 55.364 54.000 0.167 0.000 2.670 79 D CB -0.116 40.743 40.800 0.099 0.000 1.183 79 D HN 0.318 nan 8.370 nan 0.000 0.937 80 W N 1.838 123.154 121.300 0.027 0.000 2.874 80 W HA 0.591 5.251 4.660 -0.000 0.000 0.403 80 W C -1.150 175.392 176.519 0.039 0.000 1.144 80 W CA -0.409 56.957 57.345 0.036 0.000 1.175 80 W CB 1.064 30.555 29.460 0.051 0.000 1.483 80 W HN 0.556 nan 8.180 nan 0.000 0.591 81 K N 2.805 123.698 120.400 0.822 0.000 2.575 81 K HA 0.268 4.588 4.320 -0.000 0.000 0.271 81 K C -1.498 175.374 176.600 0.453 0.000 1.013 81 K CA -0.370 56.185 56.287 0.446 0.000 0.939 81 K CB 1.007 33.645 32.500 0.231 0.000 1.328 81 K HN 0.297 nan 8.250 nan 0.000 0.450 82 K N 2.114 122.668 120.400 0.257 0.000 2.118 82 K HA 0.740 5.060 4.320 -0.000 0.000 0.267 82 K C -0.757 175.959 176.600 0.194 0.000 0.991 82 K CA -0.747 55.677 56.287 0.228 0.000 0.916 82 K CB 1.815 34.384 32.500 0.116 0.000 1.041 82 K HN 0.601 nan 8.250 nan 0.000 0.455 83 A N 1.738 124.660 122.820 0.169 0.000 2.384 83 A HA 0.501 4.820 4.320 -0.000 0.000 0.312 83 A C -0.911 176.782 177.584 0.181 0.000 1.113 83 A CA -0.495 51.643 52.037 0.168 0.000 0.779 83 A CB 0.558 19.610 19.000 0.087 0.000 1.307 83 A HN 0.770 nan 8.150 nan 0.000 0.436 84 Y N 0.782 121.076 120.300 -0.009 0.000 2.453 84 Y HA 0.358 4.908 4.550 -0.000 0.000 0.273 84 Y C 1.284 177.170 175.900 -0.023 0.000 1.130 84 Y CA 1.173 59.263 58.100 -0.017 0.000 1.271 84 Y CB -0.111 38.335 38.460 -0.023 0.000 1.253 84 Y HN 1.400 nan 8.280 nan 0.000 0.512 85 V N 0.294 120.296 119.914 0.146 0.000 3.692 85 V HA -0.114 4.006 4.120 -0.000 0.000 0.526 85 V C -0.664 175.459 176.094 0.048 0.000 0.682 85 V CA 0.117 62.450 62.300 0.055 0.000 2.085 85 V CB -1.395 30.423 31.823 -0.007 0.000 2.493 85 V HN 0.909 nan 8.190 nan 0.000 0.516 86 T N 3.135 117.706 114.554 0.028 0.000 2.716 86 T HA 0.854 5.204 4.350 -0.000 0.000 0.286 86 T C -0.140 174.568 174.700 0.013 0.000 1.052 86 T CA -0.244 61.870 62.100 0.024 0.000 1.024 86 T CB 1.831 70.719 68.868 0.032 0.000 1.349 86 T HN 1.391 nan 8.240 nan 0.000 0.525 87 L N -0.454 120.780 121.223 0.017 0.000 2.741 87 L HA 0.742 5.082 4.340 -0.000 0.000 0.217 87 L C -0.485 176.397 176.870 0.020 0.000 1.579 87 L CA -0.414 54.438 54.840 0.020 0.000 2.792 87 L CB 0.049 42.123 42.059 0.025 0.000 2.589 87 L HN 0.839 nan 8.230 nan 0.000 0.856 88 K N 0.721 121.135 120.400 0.022 0.000 2.592 88 K HA 0.074 4.393 4.320 -0.000 0.000 0.259 88 K C -0.465 176.146 176.600 0.020 0.000 0.937 88 K CA -0.306 55.993 56.287 0.019 0.000 0.874 88 K CB 1.503 34.014 32.500 0.019 0.000 1.339 88 K HN 0.346 nan 8.250 nan 0.000 0.425 89 E N 1.836 122.046 120.200 0.017 0.000 2.413 89 E HA -0.064 4.286 4.350 -0.000 0.000 0.204 89 E C 0.620 177.230 176.600 0.016 0.000 1.275 89 E CA 0.403 56.812 56.400 0.016 0.000 1.090 89 E CB -0.169 29.539 29.700 0.013 0.000 1.145 89 E HN 0.774 nan 8.360 nan 0.000 0.472 90 G N 1.015 109.827 108.800 0.019 0.000 2.600 90 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.225 90 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.225 90 G C 0.161 175.075 174.900 0.023 0.000 1.623 90 G CA -0.288 44.824 45.100 0.020 0.000 0.903 90 G HN 0.213 nan 8.290 nan 0.000 0.574 91 Q N 1.089 120.906 119.800 0.028 0.000 2.394 91 Q HA 0.433 4.773 4.340 -0.000 0.000 0.248 91 Q C -0.243 175.777 176.000 0.034 0.000 0.992 91 Q CA -0.078 55.745 55.803 0.033 0.000 0.888 91 Q CB 0.708 29.470 28.738 0.041 0.000 1.257 91 Q HN 0.295 nan 8.270 nan 0.000 0.462 92 N N -0.129 118.592 118.700 0.034 0.000 2.823 92 N HA 0.281 5.021 4.740 -0.000 0.000 0.324 92 N C 0.264 175.796 175.510 0.038 0.000 1.336 92 N CA -0.729 52.339 53.050 0.030 0.000 0.861 92 N CB 0.235 38.734 38.487 0.019 0.000 1.157 92 N HN 0.363 nan 8.380 nan 0.000 0.585 93 L N 1.208 122.446 121.223 0.025 0.000 2.549 93 L HA -0.086 4.254 4.340 -0.000 0.000 0.230 93 L C 0.517 177.405 176.870 0.031 0.000 1.162 93 L CA 1.317 56.172 54.840 0.025 0.000 0.834 93 L CB -1.613 40.442 42.059 -0.007 0.000 0.947 93 L HN 0.460 nan 8.230 nan 0.000 0.452 94 D N -0.695 119.732 120.400 0.044 0.000 4.541 94 D HA -0.330 4.310 4.640 -0.000 0.000 0.226 94 D C 0.249 176.630 176.300 0.136 0.000 0.548 94 D CA 2.024 56.076 54.000 0.086 0.000 1.208 94 D CB -0.706 40.149 40.800 0.091 0.000 0.737 94 D HN 0.214 nan 8.370 nan 0.000 0.401 95 F N 0.061 120.003 119.950 -0.013 0.000 2.730 95 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 95 F C -0.414 175.368 175.800 -0.030 0.000 1.212 95 F CA -0.430 57.559 58.000 -0.018 0.000 1.016 95 F CB 1.499 40.488 39.000 -0.019 0.000 1.290 95 F HN 0.078 nan 8.300 nan 0.000 0.495 96 V N 2.959 122.828 119.914 -0.075 0.000 3.153 96 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 96 V C -1.376 174.671 176.094 -0.077 0.000 1.550 96 V CA -0.341 61.947 62.300 -0.020 0.000 1.027 96 V CB 2.347 34.157 31.823 -0.021 0.000 1.071 96 V HN 0.795 nan 8.190 nan 0.000 0.475 97 G N -0.207 108.571 108.800 -0.037 0.000 2.719 97 G HA2 0.716 4.676 3.960 -0.000 0.000 0.284 97 G HA3 0.716 4.676 3.960 -0.000 0.000 0.284 97 G C -0.684 174.205 174.900 -0.018 0.000 1.488 97 G CA 0.140 45.218 45.100 -0.037 0.000 1.139 97 G HN 1.310 nan 8.290 nan 0.000 0.552 98 G N -0.320 108.469 108.800 -0.019 0.000 2.619 98 G HA2 0.953 4.913 3.960 -0.000 0.000 0.296 98 G HA3 0.953 4.913 3.960 -0.000 0.000 0.296 98 G C -0.263 174.636 174.900 -0.001 0.000 1.334 98 G CA 0.339 45.438 45.100 -0.001 0.000 0.934 98 G HN 1.367 nan 8.290 nan 0.000 0.476 99 A N -0.474 122.351 122.820 0.009 0.000 3.421 99 A HA 1.105 5.425 4.320 -0.000 0.000 0.174 99 A C 0.203 177.797 177.584 0.017 0.000 0.804 99 A CA 1.156 53.198 52.037 0.009 0.000 1.121 99 A CB 0.286 19.290 19.000 0.007 0.000 1.911 99 A HN 2.175 nan 8.150 nan 0.000 0.759 100 E N 0.000 120.212 120.200 0.020 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