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 1hac_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 H N 2.871 121.925 119.070 -0.028 0.000 2.355 2 H HA 0.076 4.632 4.556 -0.000 0.000 0.293 2 H C 0.918 176.223 175.328 -0.039 0.000 1.060 2 H CA 2.674 58.704 56.048 -0.029 0.000 1.167 2 H CB 0.008 29.755 29.762 -0.024 0.000 1.376 2 H HN 0.687 nan 8.280 nan 0.000 0.549 3 L N 0.460 121.742 121.223 0.097 0.000 0.609 3 L HA -0.185 4.155 4.340 -0.000 0.000 0.356 3 L C 0.605 177.478 176.870 0.005 0.000 1.005 3 L CA 0.913 55.759 54.840 0.009 0.000 1.222 3 L CB -0.698 41.336 42.059 -0.042 0.000 0.046 3 L HN 0.637 nan 8.230 nan 0.000 0.101 4 T N 0.729 115.274 114.554 -0.016 0.000 2.904 4 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 4 T C -1.352 173.330 174.700 -0.031 0.000 1.018 4 T CA -1.175 60.915 62.100 -0.017 0.000 1.075 4 T CB 1.767 70.622 68.868 -0.021 0.000 0.986 4 T HN 0.520 nan 8.240 nan 0.000 0.523 5 P HA -0.129 nan 4.420 nan 0.000 0.216 5 P C 1.332 178.610 177.300 -0.037 0.000 1.150 5 P CA 1.112 64.193 63.100 -0.031 0.000 0.837 5 P CB 0.004 31.691 31.700 -0.023 0.000 0.786 6 E N 0.009 120.189 120.200 -0.033 0.000 2.516 6 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 6 E C 1.338 177.908 176.600 -0.051 0.000 1.069 6 E CA 0.731 57.110 56.400 -0.035 0.000 0.876 6 E CB -0.396 29.287 29.700 -0.028 0.000 0.843 6 E HN 0.376 nan 8.360 nan 0.000 0.530 7 E N 0.679 120.843 120.200 -0.060 0.000 2.075 7 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 7 E C 1.804 178.336 176.600 -0.113 0.000 0.950 7 E CA -0.036 56.312 56.400 -0.086 0.000 0.859 7 E CB 0.043 29.699 29.700 -0.074 0.000 0.846 7 E HN -0.082 nan 8.360 nan 0.000 0.467 8 K N 1.465 121.807 120.400 -0.097 0.000 2.173 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 8 K C 2.138 178.680 176.600 -0.097 0.000 1.046 8 K CA 1.591 57.813 56.287 -0.107 0.000 0.929 8 K CB -0.615 31.838 32.500 -0.079 0.000 0.720 8 K HN 0.135 nan 8.250 nan 0.000 0.453 9 S N -0.161 115.496 115.700 -0.071 0.000 2.343 9 S HA -0.088 4.381 4.470 -0.000 0.000 0.212 9 S C 2.100 176.671 174.600 -0.048 0.000 1.033 9 S CA 1.807 59.978 58.200 -0.048 0.000 1.004 9 S CB -0.730 62.450 63.200 -0.033 0.000 0.977 9 S HN 0.294 nan 8.310 nan 0.000 0.427 10 A N 1.157 123.944 122.820 -0.055 0.000 1.985 10 A HA -0.108 4.212 4.320 -0.000 0.000 0.223 10 A C 2.438 179.995 177.584 -0.045 0.000 1.189 10 A CA 2.263 54.272 52.037 -0.048 0.000 0.658 10 A CB -1.543 17.416 19.000 -0.069 0.000 0.820 10 A HN 0.549 nan 8.150 nan 0.000 0.464 11 V N -1.178 118.641 119.914 -0.158 0.000 2.216 11 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 11 V C 2.706 178.815 176.094 0.024 0.000 1.044 11 V CA 2.584 64.685 62.300 -0.331 0.000 0.995 11 V CB -1.107 30.354 31.823 -0.604 0.000 0.633 11 V HN 0.612 nan 8.190 nan 0.000 0.446 12 T N -0.020 114.519 114.554 -0.025 0.000 2.721 12 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 12 T C 1.872 176.661 174.700 0.149 0.000 1.038 12 T CA 1.818 63.968 62.100 0.083 0.000 1.145 12 T CB -0.434 68.439 68.868 0.008 0.000 0.858 12 T HN 0.593 nan 8.240 nan 0.000 0.459 13 A N 1.429 124.300 122.820 0.085 0.000 1.835 13 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 13 A C 2.287 179.930 177.584 0.099 0.000 1.199 13 A CA 1.203 53.284 52.037 0.074 0.000 0.615 13 A CB -1.028 17.992 19.000 0.033 0.000 0.838 13 A HN 0.433 nan 8.150 nan 0.000 0.444 14 L N -1.124 120.161 121.223 0.103 0.000 2.079 14 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 14 L C 2.365 179.301 176.870 0.110 0.000 1.081 14 L CA 1.909 56.748 54.840 -0.001 0.000 0.752 14 L CB -0.776 41.354 42.059 0.119 0.000 0.896 14 L HN 0.807 nan 8.230 nan 0.000 0.433 15 W N 0.662 122.016 121.300 0.091 0.000 2.363 15 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 15 W C 1.942 178.510 176.519 0.082 0.000 1.212 15 W CA 1.195 58.611 57.345 0.118 0.000 1.260 15 W CB -0.210 29.353 29.460 0.172 0.000 1.131 15 W HN 0.281 nan 8.180 nan 0.000 0.530 16 G N 0.780 109.703 108.800 0.205 0.000 2.479 16 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 16 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 16 G C 1.394 176.306 174.900 0.020 0.000 1.115 16 G CA 0.771 45.921 45.100 0.084 0.000 0.757 16 G HN 0.192 nan 8.290 nan 0.000 0.560 17 K N -0.336 120.095 120.400 0.051 0.000 2.486 17 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 17 K C 0.517 177.203 176.600 0.143 0.000 1.033 17 K CA -0.264 56.111 56.287 0.147 0.000 1.004 17 K CB 0.387 33.053 32.500 0.276 0.000 0.798 17 K HN 0.171 nan 8.250 nan 0.000 0.495 18 V N 2.591 122.458 119.914 -0.077 0.000 2.555 18 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 18 V C 0.372 176.314 176.094 -0.253 0.000 1.044 18 V CA -0.667 61.479 62.300 -0.258 0.000 1.026 18 V CB 0.922 32.271 31.823 -0.791 0.000 0.981 18 V HN 0.237 nan 8.190 nan 0.000 0.480 19 N N 4.429 123.011 118.700 -0.197 0.000 2.807 19 N HA 0.058 4.798 4.740 -0.000 0.000 0.259 19 N C 1.092 176.497 175.510 -0.175 0.000 1.149 19 N CA -0.006 52.957 53.050 -0.145 0.000 1.042 19 N CB 1.008 39.442 38.487 -0.089 0.000 1.367 19 N HN 0.596 nan 8.380 nan 0.000 0.516 20 V N 0.846 120.643 119.914 -0.194 0.000 2.277 20 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 20 V C 1.368 177.413 176.094 -0.081 0.000 1.067 20 V CA 2.129 64.335 62.300 -0.156 0.000 1.047 20 V CB -0.854 30.910 31.823 -0.098 0.000 0.649 20 V HN 0.383 nan 8.190 nan 0.000 0.447 21 D N -0.160 120.206 120.400 -0.056 0.000 2.203 21 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 21 D C 2.155 178.435 176.300 -0.033 0.000 0.997 21 D CA 1.688 55.670 54.000 -0.030 0.000 0.863 21 D CB -0.104 40.682 40.800 -0.024 0.000 0.928 21 D HN 0.554 nan 8.370 nan 0.000 0.458 22 E N -0.402 119.764 120.200 -0.056 0.000 2.083 22 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 22 E C 2.412 178.967 176.600 -0.075 0.000 0.950 22 E CA 0.052 56.422 56.400 -0.050 0.000 0.849 22 E CB -0.741 28.937 29.700 -0.037 0.000 0.827 22 E HN 0.037 nan 8.360 nan 0.000 0.465 23 V N 1.629 121.454 119.914 -0.150 0.000 2.363 23 V HA -0.299 3.821 4.120 -0.000 0.000 0.254 23 V C 2.248 178.270 176.094 -0.118 0.000 1.074 23 V CA 2.212 64.387 62.300 -0.209 0.000 1.069 23 V CB -1.299 30.313 31.823 -0.353 0.000 0.659 23 V HN 0.394 nan 8.190 nan 0.000 0.455 24 G N 0.050 108.811 108.800 -0.065 0.000 2.491 24 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 24 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 24 G C 1.597 176.501 174.900 0.006 0.000 1.180 24 G CA 1.072 46.172 45.100 -0.000 0.000 0.774 24 G HN 0.624 nan 8.290 nan 0.000 0.562 25 G N -0.181 108.620 108.800 0.002 0.000 2.443 25 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 25 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 25 G C 1.620 176.510 174.900 -0.016 0.000 1.131 25 G CA 0.929 46.033 45.100 0.007 0.000 0.775 25 G HN 0.442 nan 8.290 nan 0.000 0.547 26 E N 0.649 120.831 120.200 -0.030 0.000 2.047 26 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 26 E C 2.983 179.554 176.600 -0.048 0.000 0.987 26 E CA 0.910 57.290 56.400 -0.034 0.000 0.799 26 E CB -0.208 29.479 29.700 -0.022 0.000 0.752 26 E HN 0.347 nan 8.360 nan 0.000 0.449 27 A N 1.621 124.410 122.820 -0.053 0.000 1.841 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 27 A C 2.229 179.803 177.584 -0.017 0.000 1.199 27 A CA 1.495 53.508 52.037 -0.040 0.000 0.621 27 A CB -0.914 18.058 19.000 -0.046 0.000 0.835 27 A HN 0.253 nan 8.150 nan 0.000 0.445 28 L N 0.156 121.376 121.223 -0.006 0.000 2.043 28 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 28 L C 2.396 179.221 176.870 -0.075 0.000 1.075 28 L CA 2.469 57.291 54.840 -0.029 0.000 0.752 28 L CB -1.154 40.899 42.059 -0.011 0.000 0.891 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 G N -1.154 107.612 108.800 -0.057 0.000 2.404 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 29 G C 1.732 176.587 174.900 -0.076 0.000 1.174 29 G CA 0.563 45.625 45.100 -0.063 0.000 0.780 29 G HN 0.367 nan 8.290 nan 0.000 0.537 30 R N -0.462 119.995 120.500 -0.072 0.000 2.120 30 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 30 R C 2.479 178.718 176.300 -0.101 0.000 1.123 30 R CA 1.077 57.120 56.100 -0.094 0.000 0.975 30 R CB -0.515 29.730 30.300 -0.092 0.000 0.866 30 R HN 0.386 nan 8.270 nan 0.000 0.446 31 L N 1.178 122.376 121.223 -0.041 0.000 2.012 31 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 31 L C 1.978 178.814 176.870 -0.056 0.000 1.073 31 L CA 1.710 56.569 54.840 0.033 0.000 0.748 31 L CB -0.375 41.718 42.059 0.057 0.000 0.891 31 L HN 0.096 nan 8.230 nan 0.000 0.431 32 L N -1.741 119.427 121.223 -0.092 0.000 2.093 32 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 32 L C 2.339 179.127 176.870 -0.137 0.000 1.085 32 L CA 0.778 55.553 54.840 -0.109 0.000 0.755 32 L CB -0.515 41.480 42.059 -0.107 0.000 0.904 32 L HN 0.130 nan 8.230 nan 0.000 0.435 33 V N -1.326 118.503 119.914 -0.143 0.000 2.407 33 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 33 V C 2.245 178.197 176.094 -0.235 0.000 1.041 33 V CA 1.164 63.374 62.300 -0.150 0.000 1.040 33 V CB 0.163 31.913 31.823 -0.122 0.000 0.671 33 V HN 0.157 nan 8.190 nan 0.000 0.455 34 V N -1.355 118.345 119.914 -0.357 0.000 2.591 34 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 34 V C 0.600 176.113 176.094 -0.968 0.000 1.053 34 V CA 1.257 63.174 62.300 -0.639 0.000 1.068 34 V CB -0.409 31.002 31.823 -0.685 0.000 0.689 34 V HN 0.636 nan 8.190 nan 0.000 0.462 35 Y N -0.746 119.312 120.300 -0.403 0.000 2.584 35 Y HA 0.381 4.931 4.550 -0.000 0.000 0.358 35 Y C -1.738 173.545 175.900 -1.027 0.000 1.028 35 Y CA -3.155 54.342 58.100 -1.005 0.000 1.148 35 Y CB 0.297 38.061 38.460 -1.161 0.000 1.126 35 Y HN 0.166 nan 8.280 nan 0.000 0.658 36 P HA -0.249 nan 4.420 nan 0.000 0.218 36 P C 1.430 178.679 177.300 -0.084 0.000 1.154 36 P CA 2.093 65.091 63.100 -0.170 0.000 0.872 36 P CB -0.087 31.610 31.700 -0.004 0.000 0.790 37 W N 0.686 122.067 121.300 0.136 0.000 2.538 37 W HA -0.093 4.567 4.660 -0.001 0.000 0.254 37 W C 1.424 178.052 176.519 0.183 0.000 1.249 37 W CA 1.625 59.042 57.345 0.120 0.000 1.253 37 W CB -2.537 26.985 29.460 0.103 0.000 1.130 37 W HN -0.003 nan 8.180 nan 0.000 0.618 38 T N -2.153 112.262 114.554 -0.232 0.000 3.035 38 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 38 T C 1.567 176.458 174.700 0.319 0.000 1.109 38 T CA 1.302 63.495 62.100 0.156 0.000 1.119 38 T CB -0.480 68.381 68.868 -0.011 0.000 0.900 38 T HN 0.455 nan 8.240 nan 0.000 0.503 39 Q N 0.512 120.406 119.800 0.156 0.000 2.291 39 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 39 Q C 2.466 178.540 176.000 0.124 0.000 0.976 39 Q CA 0.863 56.771 55.803 0.174 0.000 0.875 39 Q CB -0.231 28.557 28.738 0.082 0.000 0.927 39 Q HN 0.557 nan 8.270 nan 0.000 0.450 40 R N -0.036 120.491 120.500 0.046 0.000 2.103 40 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 40 R C 1.476 177.584 176.300 -0.318 0.000 1.142 40 R CA 1.585 57.589 56.100 -0.159 0.000 0.960 40 R CB -0.160 29.957 30.300 -0.305 0.000 0.858 40 R HN 0.207 nan 8.270 nan 0.000 0.439 41 F N -1.227 118.599 119.950 -0.208 0.000 2.546 41 F HA -0.038 4.488 4.527 -0.000 0.000 0.298 41 F C 0.641 175.919 175.800 -0.870 0.000 1.120 41 F CA 0.755 58.421 58.000 -0.556 0.000 1.456 41 F CB 0.279 38.804 39.000 -0.791 0.000 1.088 41 F HN -0.024 nan 8.300 nan 0.000 0.572 42 F N -1.051 118.845 119.950 -0.091 0.000 2.835 42 F HA 0.216 4.743 4.527 -0.000 0.000 0.342 42 F C 1.454 177.163 175.800 -0.153 0.000 1.202 42 F CA -0.894 56.895 58.000 -0.351 0.000 1.240 42 F CB -0.580 38.055 39.000 -0.609 0.000 1.005 42 F HN -0.112 nan 8.300 nan 0.000 0.507 43 E N 0.358 120.593 120.200 0.058 0.000 2.085 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 43 E C 2.248 178.944 176.600 0.159 0.000 0.994 43 E CA 1.805 58.256 56.400 0.084 0.000 0.801 43 E CB 0.037 29.749 29.700 0.020 0.000 0.743 43 E HN 0.381 nan 8.360 nan 0.000 0.453 44 S N 0.066 115.887 115.700 0.202 0.000 2.537 44 S HA -0.116 4.353 4.470 -0.000 0.000 0.240 44 S C 1.598 176.429 174.600 0.385 0.000 0.981 44 S CA 0.397 58.749 58.200 0.255 0.000 0.948 44 S CB -0.370 62.976 63.200 0.243 0.000 0.759 44 S HN 0.111 nan 8.310 nan 0.000 0.531 45 F N 2.602 122.608 119.950 0.093 0.000 2.293 45 F HA 0.319 4.845 4.527 -0.001 0.000 0.300 45 F C 2.020 177.847 175.800 0.044 0.000 1.086 45 F CA 0.129 58.172 58.000 0.073 0.000 1.375 45 F CB -0.840 38.208 39.000 0.081 0.000 1.045 45 F HN 0.583 nan 8.300 nan 0.000 0.516 46 G N -0.568 108.349 108.800 0.196 0.000 2.317 46 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 46 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 46 G C -1.358 173.602 174.900 0.101 0.000 1.255 46 G CA -0.439 44.721 45.100 0.101 0.000 1.243 46 G HN 0.092 nan 8.290 nan 0.000 0.535 47 D N 0.731 121.173 120.400 0.070 0.000 2.313 47 D HA 0.631 5.270 4.640 -0.000 0.000 0.239 47 D C 1.265 177.600 176.300 0.058 0.000 1.142 47 D CA -0.256 53.778 54.000 0.056 0.000 0.847 47 D CB 0.769 41.590 40.800 0.035 0.000 1.082 47 D HN 0.381 nan 8.370 nan 0.000 0.480 48 L N 2.610 123.866 121.223 0.056 0.000 2.808 48 L HA 0.150 4.490 4.340 -0.000 0.000 0.246 48 L C 1.948 178.832 176.870 0.024 0.000 1.153 48 L CA -0.210 54.656 54.840 0.044 0.000 0.956 48 L CB 0.189 42.282 42.059 0.056 0.000 1.270 48 L HN 0.327 nan 8.230 nan 0.000 0.528 49 S N 0.314 116.028 115.700 0.024 0.000 2.393 49 S HA -0.187 4.283 4.470 -0.000 0.000 0.234 49 S C 1.160 175.763 174.600 0.005 0.000 1.064 49 S CA 2.274 60.483 58.200 0.015 0.000 1.088 49 S CB -0.341 62.867 63.200 0.014 0.000 0.939 49 S HN 0.735 nan 8.310 nan 0.000 0.448 50 T N -2.890 111.665 114.554 0.001 0.000 2.864 50 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 50 T C -2.695 171.995 174.700 -0.015 0.000 1.082 50 T CA -1.878 60.217 62.100 -0.008 0.000 1.009 50 T CB 1.502 70.366 68.868 -0.008 0.000 1.234 50 T HN -0.228 nan 8.240 nan 0.000 0.526 51 P HA -0.003 nan 4.420 nan 0.000 0.214 51 P C 0.881 178.164 177.300 -0.029 0.000 1.162 51 P CA 1.133 64.211 63.100 -0.037 0.000 0.879 51 P CB -0.112 31.562 31.700 -0.043 0.000 0.786 52 D N -0.934 119.452 120.400 -0.023 0.000 2.144 52 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 52 D C 2.005 178.299 176.300 -0.010 0.000 0.984 52 D CA 1.481 55.471 54.000 -0.018 0.000 0.834 52 D CB -0.825 39.966 40.800 -0.015 0.000 0.955 52 D HN 0.016 nan 8.370 nan 0.000 0.465 53 A N 0.193 123.009 122.820 -0.006 0.000 1.877 53 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 53 A C 2.485 180.073 177.584 0.008 0.000 1.186 53 A CA 1.391 53.430 52.037 0.003 0.000 0.620 53 A CB -0.813 18.192 19.000 0.008 0.000 0.822 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N -0.439 119.477 119.914 0.003 0.000 2.229 54 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 54 V C 2.579 178.673 176.094 -0.000 0.000 1.042 54 V CA 2.050 64.353 62.300 0.005 0.000 1.000 54 V CB -0.629 31.185 31.823 -0.014 0.000 0.637 54 V HN 0.492 nan 8.190 nan 0.000 0.446 55 M N 0.639 120.230 119.600 -0.015 0.000 2.260 55 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 55 M C 1.928 178.223 176.300 -0.007 0.000 1.066 55 M CA 1.851 57.140 55.300 -0.017 0.000 1.082 55 M CB -1.677 30.907 32.600 -0.027 0.000 1.388 55 M HN 0.440 nan 8.290 nan 0.000 0.419 56 G N -1.103 107.695 108.800 -0.003 0.000 2.796 56 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.210 56 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.210 56 G C 0.678 175.579 174.900 0.001 0.000 1.146 56 G CA -0.290 44.809 45.100 -0.002 0.000 0.779 56 G HN 0.450 nan 8.290 nan 0.000 0.535 57 N N 1.862 120.569 118.700 0.011 0.000 2.411 57 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 57 N C -0.948 174.560 175.510 -0.003 0.000 1.266 57 N CA -1.142 51.915 53.050 0.012 0.000 0.889 57 N CB 1.955 40.471 38.487 0.048 0.000 1.069 57 N HN 0.017 nan 8.380 nan 0.000 0.476 58 P HA -0.131 nan 4.420 nan 0.000 0.220 58 P C 0.583 177.831 177.300 -0.087 0.000 1.148 58 P CA 1.249 64.322 63.100 -0.044 0.000 0.803 58 P CB 0.350 32.020 31.700 -0.049 0.000 0.782 59 K N -0.321 119.967 120.400 -0.186 0.000 2.217 59 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 59 K C 2.132 178.575 176.600 -0.263 0.000 1.051 59 K CA 0.699 56.710 56.287 -0.460 0.000 0.952 59 K CB -0.811 31.084 32.500 -1.009 0.000 0.736 59 K HN 0.130 nan 8.250 nan 0.000 0.453 60 V N 2.042 121.967 119.914 0.018 0.000 2.323 60 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 60 V C 2.541 178.713 176.094 0.129 0.000 1.041 60 V CA 1.740 64.165 62.300 0.208 0.000 1.025 60 V CB -0.382 31.527 31.823 0.143 0.000 0.656 60 V HN 0.323 nan 8.190 nan 0.000 0.451 61 K N 0.661 121.096 120.400 0.057 0.000 2.211 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 61 K C 1.995 178.628 176.600 0.056 0.000 1.050 61 K CA 1.491 57.804 56.287 0.043 0.000 0.945 61 K CB -0.262 32.247 32.500 0.015 0.000 0.732 61 K HN 0.404 nan 8.250 nan 0.000 0.451 62 A N -0.042 122.811 122.820 0.055 0.000 1.898 62 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 62 A C 1.926 179.583 177.584 0.122 0.000 1.183 62 A CA 1.546 53.620 52.037 0.060 0.000 0.622 62 A CB -0.771 18.244 19.000 0.025 0.000 0.824 62 A HN 0.572 nan 8.150 nan 0.000 0.444 63 H N -0.361 118.764 119.070 0.091 0.000 2.462 63 H HA 0.056 4.612 4.556 -0.000 0.000 0.292 63 H C 2.077 177.488 175.328 0.139 0.000 1.049 63 H CA 1.342 57.490 56.048 0.167 0.000 1.334 63 H CB -0.308 29.648 29.762 0.323 0.000 1.404 63 H HN 0.369 nan 8.280 nan 0.000 0.544 64 G N 0.420 109.323 108.800 0.171 0.000 2.450 64 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 64 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 64 G C 1.577 176.511 174.900 0.055 0.000 1.130 64 G CA 0.688 45.844 45.100 0.093 0.000 0.760 64 G HN 0.369 nan 8.290 nan 0.000 0.557 65 K N 0.173 120.600 120.400 0.045 0.000 2.001 65 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 65 K C 2.633 179.255 176.600 0.036 0.000 1.048 65 K CA 1.289 57.599 56.287 0.039 0.000 0.932 65 K CB -0.118 32.402 32.500 0.033 0.000 0.715 65 K HN 0.028 nan 8.250 nan 0.000 0.437 66 K N 0.826 121.213 120.400 -0.022 0.000 2.074 66 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 66 K C 2.007 178.605 176.600 -0.003 0.000 1.048 66 K CA 1.009 57.267 56.287 -0.048 0.000 0.926 66 K CB -0.771 31.649 32.500 -0.133 0.000 0.713 66 K HN -0.060 nan 8.250 nan 0.000 0.444 67 V N 0.897 120.799 119.914 -0.019 0.000 2.343 67 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 67 V C 2.185 178.481 176.094 0.338 0.000 1.051 67 V CA 1.367 63.746 62.300 0.132 0.000 1.036 67 V CB -0.352 31.564 31.823 0.155 0.000 0.654 67 V HN 0.299 nan 8.190 nan 0.000 0.451 68 L N 0.248 121.655 121.223 0.306 0.000 2.083 68 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 68 L C 2.487 179.631 176.870 0.457 0.000 1.083 68 L CA 2.124 57.215 54.840 0.419 0.000 0.752 68 L CB -1.297 40.895 42.059 0.222 0.000 0.899 68 L HN 0.478 nan 8.230 nan 0.000 0.433 69 G N -0.692 108.272 108.800 0.275 0.000 2.440 69 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 69 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 69 G C 1.725 176.746 174.900 0.202 0.000 1.154 69 G CA 0.858 46.087 45.100 0.215 0.000 0.767 69 G HN 0.521 nan 8.290 nan 0.000 0.552 70 A N 0.338 123.267 122.820 0.181 0.000 1.908 70 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 70 A C 2.178 179.854 177.584 0.153 0.000 1.181 70 A CA 1.475 53.587 52.037 0.125 0.000 0.627 70 A CB -0.586 18.495 19.000 0.135 0.000 0.818 70 A HN 0.309 nan 8.150 nan 0.000 0.445 71 F N 0.611 120.682 119.950 0.202 0.000 2.171 71 F HA -0.145 4.382 4.527 0.000 0.000 0.300 71 F C 2.814 178.611 175.800 -0.005 0.000 1.090 71 F CA 1.702 59.773 58.000 0.118 0.000 1.293 71 F CB -0.235 38.829 39.000 0.107 0.000 1.013 71 F HN 0.154 nan 8.300 nan 0.000 0.486 72 S N -0.301 115.572 115.700 0.287 0.000 2.368 72 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 72 S C 1.574 176.204 174.600 0.050 0.000 1.029 72 S CA 1.421 59.730 58.200 0.182 0.000 0.988 72 S CB -0.344 63.065 63.200 0.347 0.000 0.838 72 S HN 0.330 nan 8.310 nan 0.000 0.462 73 D N 1.337 121.769 120.400 0.053 0.000 2.104 73 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 73 D C 2.190 178.513 176.300 0.038 0.000 0.994 73 D CA 1.325 55.342 54.000 0.028 0.000 0.830 73 D CB -0.952 39.815 40.800 -0.056 0.000 0.959 73 D HN 0.427 nan 8.370 nan 0.000 0.452 74 G N 0.948 109.762 108.800 0.022 0.000 2.469 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 74 G C 1.622 176.533 174.900 0.019 0.000 1.150 74 G CA 0.365 45.538 45.100 0.122 0.000 0.763 74 G HN 0.225 nan 8.290 nan 0.000 0.561 75 L N 0.569 121.746 121.223 -0.078 0.000 2.083 75 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 75 L C 3.275 180.037 176.870 -0.181 0.000 1.083 75 L CA 1.507 56.244 54.840 -0.172 0.000 0.752 75 L CB -0.803 41.069 42.059 -0.313 0.000 0.899 75 L HN 0.373 nan 8.230 nan 0.000 0.433 76 A N -1.829 120.847 122.820 -0.240 0.000 2.168 76 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 76 A C 0.852 178.047 177.584 -0.649 0.000 1.152 76 A CA 0.788 52.567 52.037 -0.430 0.000 0.716 76 A CB -0.357 18.323 19.000 -0.533 0.000 0.794 76 A HN 0.477 nan 8.150 nan 0.000 0.465 77 H N -0.732 118.295 119.070 -0.072 0.000 2.535 77 H HA 0.280 4.836 4.556 0.000 0.000 0.232 77 H C -0.143 175.149 175.328 -0.060 0.000 1.405 77 H CA -0.418 55.586 56.048 -0.073 0.000 1.224 77 H CB -0.019 29.684 29.762 -0.098 0.000 1.763 77 H HN 0.252 nan 8.280 nan 0.000 0.529 78 L N 0.497 121.719 121.223 -0.002 0.000 2.798 78 L HA -0.020 4.320 4.340 -0.000 0.000 0.254 78 L C 0.626 177.477 176.870 -0.032 0.000 1.176 78 L CA 0.630 55.456 54.840 -0.023 0.000 0.991 78 L CB -0.003 42.016 42.059 -0.066 0.000 1.225 78 L HN 0.343 nan 8.230 nan 0.000 0.420 79 D N -1.746 118.648 120.400 -0.010 0.000 3.195 79 D HA -0.017 4.623 4.640 -0.000 0.000 0.245 79 D C 0.565 176.846 176.300 -0.032 0.000 1.462 79 D CA -0.064 53.911 54.000 -0.042 0.000 1.259 79 D CB -0.002 40.770 40.800 -0.046 0.000 1.199 79 D HN 0.025 nan 8.370 nan 0.000 0.345 80 N N 1.525 120.213 118.700 -0.021 0.000 3.243 80 N HA 0.083 4.822 4.740 -0.000 0.000 0.310 80 N C 0.930 176.413 175.510 -0.045 0.000 1.313 80 N CA -0.034 52.983 53.050 -0.055 0.000 1.204 80 N CB -0.042 38.387 38.487 -0.097 0.000 1.483 80 N HN 0.000 nan 8.380 nan 0.000 0.553 81 L N 0.851 122.081 121.223 0.012 0.000 1.994 81 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 81 L C 2.134 179.072 176.870 0.113 0.000 1.071 81 L CA 1.634 56.547 54.840 0.122 0.000 0.745 81 L CB -0.503 41.611 42.059 0.092 0.000 0.892 81 L HN 0.327 nan 8.230 nan 0.000 0.431 82 K N -0.937 119.453 120.400 -0.017 0.000 2.015 82 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 82 K C 1.947 178.507 176.600 -0.067 0.000 1.052 82 K CA 1.666 57.895 56.287 -0.097 0.000 0.937 82 K CB -0.823 31.536 32.500 -0.235 0.000 0.719 82 K HN 0.511 nan 8.250 nan 0.000 0.446 83 G N 0.304 109.048 108.800 -0.094 0.000 2.446 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 83 G C 1.499 176.297 174.900 -0.169 0.000 1.168 83 G CA 1.563 46.592 45.100 -0.119 0.000 0.771 83 G HN 0.282 nan 8.290 nan 0.000 0.551 84 T N 0.796 115.218 114.554 -0.221 0.000 2.720 84 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 84 T C 1.708 176.056 174.700 -0.588 0.000 1.037 84 T CA 1.128 62.963 62.100 -0.441 0.000 1.144 84 T CB -0.280 68.287 68.868 -0.501 0.000 0.864 84 T HN 0.262 nan 8.240 nan 0.000 0.444 85 F N 0.593 120.455 119.950 -0.146 0.000 2.693 85 F HA 0.519 5.046 4.527 -0.000 0.000 0.303 85 F C 2.048 177.777 175.800 -0.119 0.000 1.097 85 F CA -0.524 57.386 58.000 -0.149 0.000 1.330 85 F CB -0.536 38.342 39.000 -0.203 0.000 1.067 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.690 123.513 122.820 0.005 0.000 1.896 86 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 86 A C 2.416 179.999 177.584 -0.001 0.000 1.206 86 A CA 2.978 55.018 52.037 0.004 0.000 0.647 86 A CB -1.417 17.571 19.000 -0.019 0.000 0.828 86 A HN 0.421 nan 8.150 nan 0.000 0.455 87 T N -2.042 112.499 114.554 -0.020 0.000 2.746 87 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 87 T C 1.697 176.405 174.700 0.013 0.000 1.039 87 T CA 1.424 63.514 62.100 -0.015 0.000 1.142 87 T CB -0.379 68.471 68.868 -0.030 0.000 0.866 87 T HN 0.107 nan 8.240 nan 0.000 0.444 88 L N 1.550 122.807 121.223 0.056 0.000 2.056 88 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 88 L C 2.974 179.946 176.870 0.169 0.000 1.078 88 L CA 1.429 56.364 54.840 0.157 0.000 0.749 88 L CB -1.739 40.448 42.059 0.215 0.000 0.901 88 L HN 0.393 nan 8.230 nan 0.000 0.433 89 S N -0.757 114.973 115.700 0.051 0.000 2.402 89 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 89 S C 1.791 176.352 174.600 -0.065 0.000 1.030 89 S CA 1.393 59.566 58.200 -0.045 0.000 1.003 89 S CB 0.020 63.185 63.200 -0.059 0.000 0.813 89 S HN 0.505 nan 8.310 nan 0.000 0.477 90 E N 0.297 120.472 120.200 -0.041 0.000 2.028 90 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 90 E C 2.167 178.709 176.600 -0.098 0.000 0.984 90 E CA 1.104 57.462 56.400 -0.070 0.000 0.800 90 E CB -0.449 29.224 29.700 -0.046 0.000 0.758 90 E HN 0.472 nan 8.360 nan 0.000 0.448 91 L N 1.367 122.532 121.223 -0.097 0.000 1.971 91 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 91 L C 2.155 178.865 176.870 -0.266 0.000 1.072 91 L CA 2.129 56.857 54.840 -0.187 0.000 0.758 91 L CB -0.681 41.234 42.059 -0.241 0.000 0.889 91 L HN 0.094 nan 8.230 nan 0.000 0.433 92 H N -1.625 117.405 119.070 -0.067 0.000 2.352 92 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 92 H C 2.180 177.465 175.328 -0.071 0.000 1.097 92 H CA 2.067 58.096 56.048 -0.031 0.000 1.311 92 H CB -0.484 29.307 29.762 0.049 0.000 1.377 92 H HN 0.461 nan 8.280 nan 0.000 0.504 93 C N -0.054 119.166 119.300 -0.133 0.000 2.684 93 C HA -0.011 4.449 4.460 -0.000 0.000 0.283 93 C C 2.275 177.164 174.990 -0.168 0.000 1.346 93 C CA 0.332 59.140 59.018 -0.350 0.000 1.707 93 C CB -0.233 26.901 27.740 -1.010 0.000 2.137 93 C HN 0.564 nan 8.230 nan 0.000 0.544 94 D N 1.639 121.934 120.400 -0.175 0.000 2.117 94 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 94 D C 2.169 178.246 176.300 -0.373 0.000 0.987 94 D CA 1.227 55.157 54.000 -0.117 0.000 0.829 94 D CB -0.367 40.403 40.800 -0.050 0.000 0.961 94 D HN 0.633 nan 8.370 nan 0.000 0.460 95 K N 0.146 120.335 120.400 -0.350 0.000 2.214 95 K HA 0.148 4.467 4.320 -0.000 0.000 0.201 95 K C 2.238 178.603 176.600 -0.391 0.000 1.049 95 K CA 0.252 56.347 56.287 -0.320 0.000 0.978 95 K CB -0.155 32.256 32.500 -0.149 0.000 0.842 95 K HN 0.171 nan 8.250 nan 0.000 0.474 96 L N 0.878 121.924 121.223 -0.294 0.000 2.446 96 L HA 0.099 4.439 4.340 -0.000 0.000 0.219 96 L C -0.049 176.887 176.870 0.109 0.000 1.116 96 L CA 0.088 54.892 54.840 -0.059 0.000 0.844 96 L CB -0.756 41.279 42.059 -0.040 0.000 0.970 96 L HN 0.294 nan 8.230 nan 0.000 0.457 97 H N -0.810 118.396 119.070 0.228 0.000 2.655 97 H HA -0.119 4.437 4.556 -0.000 0.000 0.313 97 H C 0.056 175.593 175.328 0.348 0.000 1.141 97 H CA 0.122 56.352 56.048 0.303 0.000 1.138 97 H CB -2.176 27.720 29.762 0.223 0.000 1.446 97 H HN 0.071 nan 8.280 nan 0.000 0.415 98 V N 0.888 120.963 119.914 0.268 0.000 2.614 98 V HA -0.006 4.114 4.120 -0.000 0.000 0.291 98 V C 1.155 177.272 176.094 0.038 0.000 1.049 98 V CA -0.048 62.223 62.300 -0.048 0.000 1.038 98 V CB 1.400 33.030 31.823 -0.322 0.000 0.980 98 V HN 0.370 nan 8.190 nan 0.000 0.481 99 D N 5.532 125.908 120.400 -0.039 0.000 2.389 99 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 99 D C -1.585 174.491 176.300 -0.374 0.000 1.128 99 D CA -1.231 52.699 54.000 -0.118 0.000 0.884 99 D CB 1.601 42.345 40.800 -0.094 0.000 1.194 99 D HN 0.271 nan 8.370 nan 0.000 0.441 100 P HA -0.175 nan 4.420 nan 0.000 0.218 100 P C 0.897 178.034 177.300 -0.272 0.000 1.146 100 P CA 0.770 63.728 63.100 -0.237 0.000 0.813 100 P CB 0.200 32.023 31.700 0.204 0.000 0.778 101 E N -0.287 119.805 120.200 -0.181 0.000 2.160 101 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 101 E C 1.466 177.974 176.600 -0.153 0.000 0.991 101 E CA 1.078 57.413 56.400 -0.110 0.000 0.810 101 E CB -0.857 28.793 29.700 -0.084 0.000 0.742 101 E HN 0.434 nan 8.360 nan 0.000 0.466 102 N N -0.398 118.128 118.700 -0.289 0.000 2.453 102 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 102 N C 1.304 176.710 175.510 -0.173 0.000 1.041 102 N CA 0.637 53.544 53.050 -0.238 0.000 0.900 102 N CB -0.133 38.234 38.487 -0.201 0.000 0.961 102 N HN 0.100 nan 8.380 nan 0.000 0.443 103 F N 0.737 120.681 119.950 -0.010 0.000 2.293 103 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 103 F C 2.125 177.925 175.800 0.001 0.000 1.089 103 F CA 0.402 58.383 58.000 -0.030 0.000 1.377 103 F CB -0.355 38.600 39.000 -0.076 0.000 1.051 103 F HN -0.097 nan 8.300 nan 0.000 0.511 104 R N 0.159 120.747 120.500 0.146 0.000 2.092 104 R HA -0.055 4.284 4.340 -0.000 0.000 0.231 104 R C 2.244 178.589 176.300 0.075 0.000 1.119 104 R CA 0.863 57.027 56.100 0.108 0.000 0.970 104 R CB -0.588 29.753 30.300 0.068 0.000 0.864 104 R HN 0.276 nan 8.270 nan 0.000 0.440 105 L N 0.531 121.756 121.223 0.003 0.000 2.042 105 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 105 L C 2.293 179.191 176.870 0.046 0.000 1.076 105 L CA 1.044 55.836 54.840 -0.080 0.000 0.749 105 L CB -0.365 41.520 42.059 -0.291 0.000 0.893 105 L HN 0.249 nan 8.230 nan 0.000 0.432 106 L N 0.139 121.419 121.223 0.095 0.000 2.005 106 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 106 L C 2.371 179.337 176.870 0.160 0.000 1.072 106 L CA 2.189 57.120 54.840 0.150 0.000 0.744 106 L CB -1.249 40.927 42.059 0.195 0.000 0.895 106 L HN 0.115 nan 8.230 nan 0.000 0.433 107 G N -0.971 107.951 108.800 0.203 0.000 2.479 107 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 107 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 107 G C 1.428 176.401 174.900 0.121 0.000 1.115 107 G CA 1.001 46.225 45.100 0.207 0.000 0.757 107 G HN 0.599 nan 8.290 nan 0.000 0.560 108 N N -0.544 118.224 118.700 0.114 0.000 2.395 108 N HA -0.020 4.720 4.740 -0.000 0.000 0.175 108 N C 2.304 177.866 175.510 0.087 0.000 1.029 108 N CA 0.736 53.849 53.050 0.105 0.000 0.897 108 N CB 0.187 38.742 38.487 0.113 0.000 0.991 108 N HN 0.252 nan 8.380 nan 0.000 0.441 109 V N 0.869 120.837 119.914 0.091 0.000 2.488 109 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 109 V C 1.968 178.050 176.094 -0.020 0.000 1.046 109 V CA 0.976 63.307 62.300 0.053 0.000 1.053 109 V CB -0.337 31.531 31.823 0.075 0.000 0.679 109 V HN 0.160 nan 8.190 nan 0.000 0.458 110 L N 0.326 121.523 121.223 -0.044 0.000 2.191 110 L HA -0.006 4.333 4.340 -0.000 0.000 0.212 110 L C 2.341 179.107 176.870 -0.173 0.000 1.103 110 L CA 2.226 56.986 54.840 -0.134 0.000 0.769 110 L CB -0.782 41.140 42.059 -0.228 0.000 0.908 110 L HN 0.203 nan 8.230 nan 0.000 0.438 111 V N -1.293 118.556 119.914 -0.109 0.000 2.283 111 V HA -0.300 3.820 4.120 -0.000 0.000 0.243 111 V C 2.640 178.614 176.094 -0.200 0.000 1.039 111 V CA 1.759 63.987 62.300 -0.121 0.000 1.016 111 V CB -0.534 31.336 31.823 0.080 0.000 0.650 111 V HN 0.626 nan 8.190 nan 0.000 0.449 112 C N -0.425 118.826 119.300 -0.081 0.000 2.376 112 C HA -0.189 4.271 4.460 -0.000 0.000 0.275 112 C C 2.706 177.642 174.990 -0.089 0.000 1.200 112 C CA 1.417 60.394 59.018 -0.068 0.000 1.756 112 C CB -0.955 26.767 27.740 -0.031 0.000 2.050 112 C HN 0.453 nan 8.230 nan 0.000 0.460 113 V N 1.103 120.959 119.914 -0.095 0.000 2.220 113 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 113 V C 2.311 178.345 176.094 -0.100 0.000 1.056 113 V CA 2.489 64.750 62.300 -0.066 0.000 1.016 113 V CB -0.944 30.800 31.823 -0.132 0.000 0.639 113 V HN 0.557 nan 8.190 nan 0.000 0.446 114 L N 0.064 121.124 121.223 -0.273 0.000 2.021 114 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 114 L C 2.772 179.445 176.870 -0.329 0.000 1.074 114 L CA 1.918 56.577 54.840 -0.303 0.000 0.760 114 L CB -1.031 40.630 42.059 -0.665 0.000 0.889 114 L HN 0.431 nan 8.230 nan 0.000 0.433 115 A N -1.163 121.291 122.820 -0.612 0.000 1.908 115 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 115 A C 2.252 179.820 177.584 -0.026 0.000 1.181 115 A CA 1.815 53.640 52.037 -0.354 0.000 0.627 115 A CB -1.048 17.850 19.000 -0.171 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.445 116 H N -1.400 117.625 119.070 -0.076 0.000 2.352 116 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 116 H C 2.008 177.305 175.328 -0.052 0.000 1.097 116 H CA 2.082 58.121 56.048 -0.015 0.000 1.311 116 H CB -0.096 29.686 29.762 0.035 0.000 1.377 116 H HN 0.726 nan 8.280 nan 0.000 0.504 117 H N -1.342 117.548 119.070 -0.300 0.000 2.372 117 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 117 H C 1.704 176.663 175.328 -0.615 0.000 1.065 117 H CA 0.986 56.694 56.048 -0.568 0.000 1.364 117 H CB 0.026 29.303 29.762 -0.809 0.000 1.406 117 H HN 0.326 nan 8.280 nan 0.000 0.521 118 F N 0.681 120.641 119.950 0.017 0.000 2.789 118 F HA 0.157 4.684 4.527 -0.000 0.000 0.300 118 F C 1.901 177.725 175.800 0.039 0.000 1.132 118 F CA 0.504 58.525 58.000 0.036 0.000 1.404 118 F CB -0.174 38.885 39.000 0.097 0.000 1.114 118 F HN 0.203 nan 8.300 nan 0.000 0.584 119 G N 1.665 110.545 108.800 0.134 0.000 2.582 119 G HA2 -0.472 3.487 3.960 -0.000 0.000 0.300 119 G HA3 -0.472 3.487 3.960 -0.000 0.000 0.300 119 G C 1.383 176.386 174.900 0.172 0.000 1.300 119 G CA 0.690 45.849 45.100 0.100 0.000 0.959 119 G HN 0.462 nan 8.290 nan 0.000 0.548 120 K N 0.541 121.013 120.400 0.120 0.000 2.207 120 K HA -0.246 4.073 4.320 -0.000 0.000 0.208 120 K C 2.027 178.710 176.600 0.139 0.000 1.046 120 K CA 2.592 58.947 56.287 0.113 0.000 0.929 120 K CB -0.391 32.154 32.500 0.075 0.000 0.720 120 K HN 0.715 nan 8.250 nan 0.000 0.463 121 E N -0.237 120.066 120.200 0.172 0.000 2.267 121 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 121 E C 0.257 176.974 176.600 0.196 0.000 0.998 121 E CA 0.615 57.117 56.400 0.171 0.000 0.830 121 E CB -0.157 29.670 29.700 0.211 0.000 0.751 121 E HN 0.349 nan 8.360 nan 0.000 0.491 122 F N 2.612 122.619 119.950 0.096 0.000 2.560 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.338 122 F C 0.694 176.538 175.800 0.074 0.000 1.201 122 F CA -0.583 57.464 58.000 0.078 0.000 1.291 122 F CB -0.218 38.846 39.000 0.106 0.000 1.627 122 F HN -0.198 nan 8.300 nan 0.000 0.588 123 T N 1.206 115.752 114.554 -0.014 0.000 2.640 123 T HA 0.132 4.482 4.350 -0.000 0.000 0.316 123 T C -1.644 172.985 174.700 -0.118 0.000 1.036 123 T CA -1.086 61.000 62.100 -0.023 0.000 1.009 123 T CB 0.624 69.470 68.868 -0.038 0.000 1.017 123 T HN 0.172 nan 8.240 nan 0.000 0.530 124 P HA 0.051 nan 4.420 nan 0.000 0.217 124 P C -1.429 175.816 177.300 -0.091 0.000 1.150 124 P CA 1.003 64.076 63.100 -0.045 0.000 0.832 124 P CB -1.127 30.573 31.700 -0.001 0.000 0.787 125 P HA -0.078 nan 4.420 nan 0.000 0.216 125 P C 1.697 178.911 177.300 -0.145 0.000 1.153 125 P CA 1.063 64.109 63.100 -0.090 0.000 0.844 125 P CB -0.487 31.173 31.700 -0.067 0.000 0.787 126 V N 0.470 120.250 119.914 -0.224 0.000 2.295 126 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 126 V C 2.845 178.670 176.094 -0.449 0.000 1.049 126 V CA 2.124 64.225 62.300 -0.332 0.000 1.024 126 V CB -1.447 30.096 31.823 -0.467 0.000 0.648 126 V HN 0.179 nan 8.190 nan 0.000 0.447 127 Q N 0.359 119.792 119.800 -0.613 0.000 2.030 127 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 127 Q C 2.240 178.234 176.000 -0.009 0.000 0.986 127 Q CA 2.433 58.029 55.803 -0.344 0.000 0.843 127 Q CB -0.412 28.294 28.738 -0.053 0.000 0.904 127 Q HN 0.599 nan 8.270 nan 0.000 0.420 128 A N 0.734 123.529 122.820 -0.042 0.000 1.908 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 128 A C 2.315 179.894 177.584 -0.008 0.000 1.181 128 A CA 1.947 53.983 52.037 -0.003 0.000 0.627 128 A CB -1.154 17.833 19.000 -0.022 0.000 0.818 128 A HN 0.623 nan 8.150 nan 0.000 0.445 129 A N -1.777 121.006 122.820 -0.060 0.000 1.902 129 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 129 A C 2.095 179.620 177.584 -0.099 0.000 1.181 129 A CA 1.559 53.530 52.037 -0.110 0.000 0.623 129 A CB -0.731 18.154 19.000 -0.193 0.000 0.818 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.314 120.608 120.300 -0.010 0.000 2.242 130 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 130 Y C 2.842 178.793 175.900 0.084 0.000 1.137 130 Y CA 1.652 59.794 58.100 0.071 0.000 1.181 130 Y CB -0.143 38.443 38.460 0.210 0.000 0.989 130 Y HN 0.327 nan 8.280 nan 0.000 0.527 131 Q N 0.633 120.559 119.800 0.210 0.000 2.077 131 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 131 Q C 2.088 178.149 176.000 0.102 0.000 0.989 131 Q CA 1.561 57.455 55.803 0.152 0.000 0.853 131 Q CB -0.436 28.372 28.738 0.118 0.000 0.907 131 Q HN 0.505 nan 8.270 nan 0.000 0.418 132 K N 0.109 120.545 120.400 0.060 0.000 2.001 132 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 132 K C 2.295 178.916 176.600 0.034 0.000 1.050 132 K CA 1.761 58.067 56.287 0.033 0.000 0.934 132 K CB -0.368 32.134 32.500 0.002 0.000 0.718 132 K HN 0.029 nan 8.250 nan 0.000 0.443 133 V N 1.182 121.111 119.914 0.024 0.000 2.219 133 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 133 V C 2.373 178.513 176.094 0.076 0.000 1.053 133 V CA 1.854 64.170 62.300 0.027 0.000 1.009 133 V CB -0.686 31.144 31.823 0.012 0.000 0.636 133 V HN 0.122 nan 8.190 nan 0.000 0.445 134 V N 0.134 120.148 119.914 0.166 0.000 2.317 134 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 134 V C 2.711 178.858 176.094 0.088 0.000 1.065 134 V CA 2.476 64.899 62.300 0.205 0.000 1.049 134 V CB -1.109 30.852 31.823 0.231 0.000 0.651 134 V HN 0.611 nan 8.190 nan 0.000 0.450 135 A N -0.149 122.715 122.820 0.073 0.000 1.873 135 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 135 A C 2.445 180.032 177.584 0.005 0.000 1.186 135 A CA 1.911 53.977 52.037 0.048 0.000 0.616 135 A CB -1.332 17.702 19.000 0.056 0.000 0.823 135 A HN 0.555 nan 8.150 nan 0.000 0.442 136 G N -0.289 108.507 108.800 -0.007 0.000 2.469 136 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 136 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 136 G C 1.500 176.321 174.900 -0.131 0.000 1.150 136 G CA 1.481 46.559 45.100 -0.037 0.000 0.763 136 G HN 0.375 nan 8.290 nan 0.000 0.561 137 V N 1.528 121.321 119.914 -0.203 0.000 2.392 137 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 137 V C 3.280 179.055 176.094 -0.531 0.000 1.059 137 V CA 2.028 64.016 62.300 -0.520 0.000 1.051 137 V CB -1.006 30.476 31.823 -0.568 0.000 0.658 137 V HN 0.501 nan 8.190 nan 0.000 0.455 138 A N 0.921 123.591 122.820 -0.250 0.000 1.873 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 138 A C 2.081 179.616 177.584 -0.081 0.000 1.186 138 A CA 1.972 53.927 52.037 -0.136 0.000 0.616 138 A CB -0.659 18.378 19.000 0.062 0.000 0.823 138 A HN 0.604 nan 8.150 nan 0.000 0.442 139 N N 0.956 119.646 118.700 -0.016 0.000 2.120 139 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 139 N C 1.837 177.368 175.510 0.034 0.000 1.024 139 N CA 1.648 54.755 53.050 0.096 0.000 0.852 139 N CB -0.793 37.751 38.487 0.095 0.000 1.003 139 N HN 0.465 nan 8.380 nan 0.000 0.424 140 A N 1.653 124.407 122.820 -0.110 0.000 1.865 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 140 A C 2.349 179.806 177.584 -0.212 0.000 1.191 140 A CA 1.126 53.075 52.037 -0.147 0.000 0.623 140 A CB -0.978 17.882 19.000 -0.233 0.000 0.826 140 A HN 0.242 nan 8.150 nan 0.000 0.444 141 L N -1.167 119.774 121.223 -0.472 0.000 2.131 141 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 141 L C 2.617 179.236 176.870 -0.418 0.000 1.092 141 L CA 1.082 55.538 54.840 -0.640 0.000 0.759 141 L CB -0.308 40.957 42.059 -1.324 0.000 0.903 141 L HN 0.474 nan 8.230 nan 0.000 0.435 142 A N -2.442 120.269 122.820 -0.182 0.000 2.307 142 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 142 A C 1.766 179.183 177.584 -0.279 0.000 1.228 142 A CA -0.133 51.888 52.037 -0.026 0.000 0.857 142 A CB -0.757 18.375 19.000 0.220 0.000 0.897 142 A HN 0.400 nan 8.150 nan 0.000 0.495 143 H N 0.925 119.839 119.070 -0.260 0.000 2.278 143 H HA -0.201 4.355 4.556 -0.001 0.000 0.287 143 H C 1.286 176.491 175.328 -0.205 0.000 1.107 143 H CA 2.194 58.150 56.048 -0.155 0.000 1.192 143 H CB 0.174 29.956 29.762 0.032 0.000 1.346 143 H HN 0.265 nan 8.280 nan 0.000 0.478 144 K N 0.166 120.435 120.400 -0.218 0.000 2.515 144 K HA -0.113 4.207 4.320 -0.000 0.000 0.196 144 K C 1.500 177.997 176.600 -0.170 0.000 1.038 144 K CA 0.556 56.722 56.287 -0.201 0.000 0.967 144 K CB -0.112 32.256 32.500 -0.221 0.000 0.780 144 K HN 0.435 nan 8.250 nan 0.000 0.483 145 Y N -0.424 119.749 120.300 -0.211 0.000 2.503 145 Y HA 0.036 4.586 4.550 0.000 0.000 0.278 145 Y C 1.205 177.024 175.900 -0.134 0.000 1.111 145 Y CA -0.229 57.775 58.100 -0.161 0.000 1.270 145 Y CB 0.008 38.377 38.460 -0.152 0.000 1.063 145 Y HN 0.041 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.117 119.070 0.078 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 146 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496