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 1o1p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP DATA SEQUENCE ENFRLLGKVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 H N 2.554 121.602 119.070 -0.037 0.000 2.519 2 H HA 0.769 5.326 4.556 0.001 0.000 0.316 2 H C -2.048 173.255 175.328 -0.042 0.000 1.065 2 H CA -0.224 55.802 56.048 -0.037 0.000 1.264 2 H CB 0.998 30.744 29.762 -0.028 0.000 1.413 2 H HN 0.729 nan 8.280 nan 0.000 0.465 3 L N 3.043 124.019 121.223 -0.411 0.000 2.333 3 L HA 0.290 4.630 4.340 0.001 0.000 0.263 3 L C 0.750 177.349 176.870 -0.452 0.000 1.014 3 L CA -1.032 53.633 54.840 -0.293 0.000 0.820 3 L CB 2.225 44.159 42.059 -0.209 0.000 1.352 3 L HN 0.624 nan 8.230 nan 0.000 0.421 4 T N -2.680 111.756 114.554 -0.196 0.000 2.828 4 T HA 0.243 4.593 4.350 0.001 0.000 0.290 4 T C -2.040 172.579 174.700 -0.136 0.000 1.019 4 T CA -1.475 60.547 62.100 -0.131 0.000 1.031 4 T CB 1.046 69.894 68.868 -0.033 0.000 1.001 4 T HN 0.330 nan 8.240 nan 0.000 0.531 5 P HA -0.097 nan 4.420 nan 0.000 0.216 5 P C 1.188 178.444 177.300 -0.074 0.000 1.153 5 P CA 1.183 64.232 63.100 -0.085 0.000 0.858 5 P CB 0.018 31.684 31.700 -0.057 0.000 0.789 6 E N -0.391 119.774 120.200 -0.058 0.000 2.106 6 E HA -0.151 4.200 4.350 0.001 0.000 0.192 6 E C 1.952 178.516 176.600 -0.060 0.000 0.984 6 E CA 0.967 57.338 56.400 -0.048 0.000 0.806 6 E CB -0.677 29.002 29.700 -0.034 0.000 0.750 6 E HN 0.403 nan 8.360 nan 0.000 0.458 7 E N 0.811 120.967 120.200 -0.073 0.000 2.077 7 E HA -0.150 4.200 4.350 0.001 0.000 0.193 7 E C 1.925 178.451 176.600 -0.123 0.000 0.989 7 E CA 0.809 57.153 56.400 -0.092 0.000 0.800 7 E CB 0.013 29.657 29.700 -0.094 0.000 0.746 7 E HN 0.106 nan 8.360 nan 0.000 0.452 8 K N 0.357 120.680 120.400 -0.129 0.000 2.057 8 K HA -0.093 4.227 4.320 0.001 0.000 0.207 8 K C 2.430 178.962 176.600 -0.112 0.000 1.049 8 K CA 0.937 57.138 56.287 -0.143 0.000 0.931 8 K CB -0.105 32.309 32.500 -0.142 0.000 0.714 8 K HN -0.047 nan 8.250 nan 0.000 0.440 9 S N 0.504 116.155 115.700 -0.081 0.000 2.359 9 S HA -0.176 4.294 4.470 0.001 0.000 0.224 9 S C 1.980 176.560 174.600 -0.034 0.000 1.035 9 S CA 1.430 59.599 58.200 -0.051 0.000 1.018 9 S CB -0.175 63.000 63.200 -0.040 0.000 0.876 9 S HN 0.462 nan 8.310 nan 0.000 0.448 10 A N 0.520 123.316 122.820 -0.041 0.000 1.933 10 A HA -0.023 4.297 4.320 0.001 0.000 0.218 10 A C 2.295 179.892 177.584 0.021 0.000 1.175 10 A CA 1.368 53.398 52.037 -0.013 0.000 0.628 10 A CB -0.697 18.288 19.000 -0.024 0.000 0.814 10 A HN 0.366 nan 8.150 nan 0.000 0.444 11 V N 0.396 120.262 119.914 -0.081 0.000 2.323 11 V HA -0.208 3.913 4.120 0.001 0.000 0.244 11 V C 3.054 179.175 176.094 0.046 0.000 1.041 11 V CA 2.440 64.627 62.300 -0.187 0.000 1.025 11 V CB -1.156 30.372 31.823 -0.493 0.000 0.656 11 V HN 0.836 nan 8.190 nan 0.000 0.451 12 T N -1.253 113.299 114.554 -0.003 0.000 2.867 12 T HA -0.076 4.274 4.350 0.001 0.000 0.268 12 T C 1.887 176.664 174.700 0.128 0.000 1.057 12 T CA 1.381 63.524 62.100 0.071 0.000 1.136 12 T CB -0.362 68.504 68.868 -0.004 0.000 0.874 12 T HN 0.423 nan 8.240 nan 0.000 0.466 13 A N 1.542 124.410 122.820 0.080 0.000 1.877 13 A HA 0.143 4.464 4.320 0.001 0.000 0.216 13 A C 2.314 179.942 177.584 0.074 0.000 1.186 13 A CA 1.556 53.631 52.037 0.064 0.000 0.620 13 A CB -0.965 18.051 19.000 0.027 0.000 0.822 13 A HN 0.474 nan 8.150 nan 0.000 0.443 14 L N -1.389 119.891 121.223 0.096 0.000 2.093 14 L HA -0.079 4.262 4.340 0.001 0.000 0.208 14 L C 2.220 179.144 176.870 0.090 0.000 1.085 14 L CA 1.507 56.329 54.840 -0.030 0.000 0.755 14 L CB -0.464 41.578 42.059 -0.028 0.000 0.904 14 L HN 0.687 nan 8.230 nan 0.000 0.435 15 W N 0.239 121.612 121.300 0.123 0.000 2.425 15 W HA -0.092 4.568 4.660 0.001 0.000 0.277 15 W C 1.870 178.460 176.519 0.118 0.000 1.231 15 W CA 1.099 58.548 57.345 0.173 0.000 1.248 15 W CB -0.265 29.323 29.460 0.214 0.000 1.117 15 W HN 0.380 nan 8.180 nan 0.000 0.568 16 G N 0.697 109.616 108.800 0.198 0.000 2.501 16 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 16 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 16 G C 1.474 176.396 174.900 0.035 0.000 1.114 16 G CA 0.568 45.728 45.100 0.101 0.000 0.757 16 G HN 0.238 nan 8.290 nan 0.000 0.559 17 K N -0.174 120.249 120.400 0.038 0.000 2.374 17 K HA 0.202 4.523 4.320 0.001 0.000 0.196 17 K C 0.030 176.678 176.600 0.080 0.000 1.023 17 K CA -0.221 56.132 56.287 0.111 0.000 1.103 17 K CB 1.152 33.790 32.500 0.230 0.000 0.848 17 K HN 0.123 nan 8.250 nan 0.000 0.528 18 V N 3.186 123.012 119.914 -0.147 0.000 2.488 18 V HA 0.003 4.124 4.120 0.001 0.000 0.277 18 V C 0.178 176.065 176.094 -0.345 0.000 1.046 18 V CA -0.682 61.370 62.300 -0.413 0.000 0.986 18 V CB 0.740 31.962 31.823 -1.003 0.000 0.989 18 V HN 0.224 nan 8.190 nan 0.000 0.475 19 N N 5.229 123.759 118.700 -0.283 0.000 2.415 19 N HA 0.086 4.827 4.740 0.001 0.000 0.250 19 N C 0.710 176.097 175.510 -0.204 0.000 1.127 19 N CA 0.082 53.023 53.050 -0.181 0.000 0.945 19 N CB 1.359 39.780 38.487 -0.111 0.000 1.196 19 N HN 0.356 nan 8.380 nan 0.000 0.499 20 V N 2.852 122.672 119.914 -0.157 0.000 2.407 20 V HA -0.207 3.914 4.120 0.001 0.000 0.248 20 V C 1.453 177.519 176.094 -0.046 0.000 1.055 20 V CA 1.679 63.924 62.300 -0.091 0.000 1.049 20 V CB -0.385 31.470 31.823 0.054 0.000 0.662 20 V HN 0.603 nan 8.190 nan 0.000 0.455 21 D N -0.507 119.871 120.400 -0.037 0.000 2.117 21 D HA -0.162 4.478 4.640 0.001 0.000 0.198 21 D C 2.214 178.487 176.300 -0.045 0.000 0.982 21 D CA 1.374 55.359 54.000 -0.026 0.000 0.828 21 D CB -0.139 40.651 40.800 -0.018 0.000 0.967 21 D HN 0.569 nan 8.370 nan 0.000 0.464 22 E N 0.576 120.736 120.200 -0.066 0.000 2.047 22 E HA -0.125 4.225 4.350 0.001 0.000 0.191 22 E C 2.042 178.591 176.600 -0.085 0.000 0.987 22 E CA 0.792 57.152 56.400 -0.067 0.000 0.799 22 E CB 0.155 29.817 29.700 -0.064 0.000 0.752 22 E HN 0.008 nan 8.360 nan 0.000 0.449 23 V N 0.740 120.570 119.914 -0.140 0.000 2.515 23 V HA -0.138 3.982 4.120 0.001 0.000 0.250 23 V C 2.365 178.401 176.094 -0.096 0.000 1.058 23 V CA 1.672 63.875 62.300 -0.161 0.000 1.064 23 V CB -0.582 31.066 31.823 -0.291 0.000 0.675 23 V HN 0.464 nan 8.190 nan 0.000 0.461 24 G N 0.217 108.979 108.800 -0.065 0.000 2.404 24 G HA2 -0.128 3.833 3.960 0.001 0.000 0.215 24 G HA3 -0.128 3.833 3.960 0.001 0.000 0.215 24 G C 1.643 176.522 174.900 -0.035 0.000 1.174 24 G CA 0.860 45.940 45.100 -0.033 0.000 0.780 24 G HN 0.553 nan 8.290 nan 0.000 0.537 25 G N 0.573 109.352 108.800 -0.035 0.000 2.418 25 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 25 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 25 G C 1.556 176.437 174.900 -0.033 0.000 1.158 25 G CA 1.313 46.396 45.100 -0.029 0.000 0.771 25 G HN 0.536 nan 8.290 nan 0.000 0.545 26 E N 0.564 120.741 120.200 -0.040 0.000 2.051 26 E HA -0.021 4.330 4.350 0.001 0.000 0.192 26 E C 2.693 179.269 176.600 -0.040 0.000 0.991 26 E CA 1.495 57.873 56.400 -0.037 0.000 0.799 26 E CB -0.369 29.309 29.700 -0.036 0.000 0.748 26 E HN 0.317 nan 8.360 nan 0.000 0.449 27 A N 0.360 123.153 122.820 -0.046 0.000 1.898 27 A HA -0.097 4.224 4.320 0.001 0.000 0.216 27 A C 2.158 179.728 177.584 -0.023 0.000 1.181 27 A CA 1.260 53.272 52.037 -0.042 0.000 0.620 27 A CB -0.667 18.298 19.000 -0.059 0.000 0.819 27 A HN 0.385 nan 8.150 nan 0.000 0.442 28 L N 0.011 121.221 121.223 -0.021 0.000 2.093 28 L HA 0.035 4.376 4.340 0.001 0.000 0.208 28 L C 2.421 179.276 176.870 -0.025 0.000 1.085 28 L CA 2.044 56.878 54.840 -0.010 0.000 0.755 28 L CB -0.889 41.164 42.059 -0.009 0.000 0.904 28 L HN 0.315 nan 8.230 nan 0.000 0.435 29 G N -0.819 107.963 108.800 -0.031 0.000 2.446 29 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 29 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 29 G C 1.753 176.628 174.900 -0.041 0.000 1.168 29 G CA 0.770 45.850 45.100 -0.034 0.000 0.771 29 G HN 0.365 nan 8.290 nan 0.000 0.551 30 R N -0.546 119.927 120.500 -0.045 0.000 2.115 30 R HA 0.028 4.369 4.340 0.001 0.000 0.230 30 R C 2.485 178.748 176.300 -0.061 0.000 1.111 30 R CA 0.971 57.032 56.100 -0.065 0.000 0.976 30 R CB -0.468 29.791 30.300 -0.069 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.445 31 L N 1.128 122.346 121.223 -0.009 0.000 2.042 31 L HA -0.159 4.181 4.340 0.001 0.000 0.210 31 L C 1.858 178.725 176.870 -0.005 0.000 1.076 31 L CA 1.723 56.593 54.840 0.050 0.000 0.749 31 L CB -0.248 41.858 42.059 0.079 0.000 0.893 31 L HN 0.136 nan 8.230 nan 0.000 0.432 32 L N -1.812 119.401 121.223 -0.015 0.000 2.291 32 L HA -0.122 4.219 4.340 0.001 0.000 0.214 32 L C 2.274 179.106 176.870 -0.064 0.000 1.120 32 L CA 0.428 55.258 54.840 -0.018 0.000 0.799 32 L CB -0.427 41.636 42.059 0.006 0.000 0.925 32 L HN 0.154 nan 8.230 nan 0.000 0.446 33 V N -1.002 118.859 119.914 -0.089 0.000 2.379 33 V HA -0.147 3.973 4.120 0.001 0.000 0.243 33 V C 2.243 178.222 176.094 -0.191 0.000 1.035 33 V CA 1.108 63.341 62.300 -0.110 0.000 1.035 33 V CB 0.294 32.057 31.823 -0.100 0.000 0.673 33 V HN 0.161 nan 8.190 nan 0.000 0.457 34 V N -1.620 118.113 119.914 -0.302 0.000 2.649 34 V HA -0.045 4.075 4.120 0.001 0.000 0.248 34 V C 0.667 176.277 176.094 -0.806 0.000 1.054 34 V CA 1.110 63.079 62.300 -0.552 0.000 1.073 34 V CB -0.482 30.917 31.823 -0.707 0.000 0.699 34 V HN 0.595 nan 8.190 nan 0.000 0.463 35 Y N -0.529 119.526 120.300 -0.408 0.000 2.658 35 Y HA 0.408 4.958 4.550 0.001 0.000 0.362 35 Y C -2.042 173.307 175.900 -0.918 0.000 1.017 35 Y CA -2.912 54.598 58.100 -0.984 0.000 1.134 35 Y CB 0.467 38.298 38.460 -1.048 0.000 1.144 35 Y HN 0.191 nan 8.280 nan 0.000 0.655 36 P HA -0.140 nan 4.420 nan 0.000 0.225 36 P C 1.079 178.385 177.300 0.010 0.000 1.148 36 P CA 1.275 64.320 63.100 -0.092 0.000 0.779 36 P CB -0.105 31.616 31.700 0.036 0.000 0.780 37 W N -0.117 121.237 121.300 0.090 0.000 2.611 37 W HA -0.047 4.613 4.660 0.001 0.000 0.251 37 W C 1.379 177.921 176.519 0.038 0.000 1.265 37 W CA 1.246 58.613 57.345 0.037 0.000 1.295 37 W CB -2.371 27.103 29.460 0.023 0.000 1.129 37 W HN -0.076 nan 8.180 nan 0.000 0.630 38 T N -1.826 112.665 114.554 -0.105 0.000 3.072 38 T HA -0.130 4.221 4.350 0.001 0.000 0.266 38 T C 1.494 176.333 174.700 0.231 0.000 1.127 38 T CA 1.208 63.369 62.100 0.102 0.000 1.107 38 T CB -0.493 68.420 68.868 0.075 0.000 0.910 38 T HN 0.438 nan 8.240 nan 0.000 0.513 39 Q N 1.131 121.015 119.800 0.140 0.000 2.364 39 Q HA -0.107 4.234 4.340 0.001 0.000 0.209 39 Q C 2.524 178.518 176.000 -0.009 0.000 0.977 39 Q CA 1.015 56.921 55.803 0.173 0.000 0.885 39 Q CB -0.340 28.458 28.738 0.099 0.000 0.941 39 Q HN 0.759 nan 8.270 nan 0.000 0.464 40 R N 0.027 120.408 120.500 -0.199 0.000 2.170 40 R HA -0.158 4.182 4.340 0.001 0.000 0.242 40 R C 0.911 176.849 176.300 -0.604 0.000 1.145 40 R CA 1.518 57.359 56.100 -0.431 0.000 0.984 40 R CB -0.413 29.538 30.300 -0.583 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.455 41 F N -0.635 119.023 119.950 -0.487 0.000 2.765 41 F HA 0.257 4.785 4.527 0.001 0.000 0.302 41 F C 0.467 175.667 175.800 -1.000 0.000 1.111 41 F CA -0.060 57.458 58.000 -0.803 0.000 1.359 41 F CB 0.382 38.685 39.000 -1.163 0.000 1.097 41 F HN -0.103 nan 8.300 nan 0.000 0.577 42 F N -0.592 119.218 119.950 -0.233 0.000 2.775 42 F HA 0.244 4.771 4.527 0.001 0.000 0.313 42 F C 1.465 177.078 175.800 -0.312 0.000 1.121 42 F CA -0.751 56.893 58.000 -0.593 0.000 1.206 42 F CB -0.271 38.324 39.000 -0.675 0.000 1.052 42 F HN -0.144 nan 8.300 nan 0.000 0.524 43 E N 0.003 120.174 120.200 -0.049 0.000 2.333 43 E HA -0.147 4.203 4.350 0.001 0.000 0.198 43 E C 1.927 178.579 176.600 0.086 0.000 1.007 43 E CA 1.266 57.679 56.400 0.022 0.000 0.845 43 E CB -0.253 29.440 29.700 -0.011 0.000 0.766 43 E HN 0.384 nan 8.360 nan 0.000 0.507 44 S N -0.422 115.348 115.700 0.116 0.000 2.671 44 S HA 0.062 4.533 4.470 0.001 0.000 0.220 44 S C 1.072 175.927 174.600 0.424 0.000 0.951 44 S CA -0.303 58.028 58.200 0.218 0.000 0.932 44 S CB -0.224 63.097 63.200 0.203 0.000 0.777 44 S HN -0.016 nan 8.310 nan 0.000 0.508 45 F N 2.206 122.214 119.950 0.098 0.000 2.749 45 F HA 0.462 4.990 4.527 0.001 0.000 0.300 45 F C 1.837 177.666 175.800 0.048 0.000 1.103 45 F CA -0.424 57.621 58.000 0.076 0.000 1.342 45 F CB -0.112 38.937 39.000 0.082 0.000 1.098 45 F HN 0.498 nan 8.300 nan 0.000 0.586 46 G N 0.163 109.098 108.800 0.225 0.000 2.516 46 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 46 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 46 G C -0.830 174.135 174.900 0.109 0.000 1.165 46 G CA -0.381 44.795 45.100 0.128 0.000 1.013 46 G HN 0.117 nan 8.290 nan 0.000 0.590 47 D N 1.206 121.652 120.400 0.077 0.000 2.358 47 D HA 0.461 5.101 4.640 0.001 0.000 0.258 47 D C 1.056 177.395 176.300 0.064 0.000 1.223 47 D CA 0.166 54.201 54.000 0.058 0.000 0.886 47 D CB 0.244 41.067 40.800 0.038 0.000 1.120 47 D HN 0.453 nan 8.370 nan 0.000 0.482 48 L N 3.014 124.274 121.223 0.061 0.000 3.289 48 L HA 0.091 4.431 4.340 0.001 0.000 0.291 48 L C 1.735 178.626 176.870 0.036 0.000 1.279 48 L CA -0.165 54.709 54.840 0.056 0.000 1.025 48 L CB 0.267 42.371 42.059 0.075 0.000 1.413 48 L HN 0.337 nan 8.230 nan 0.000 0.593 49 S N -1.741 113.976 115.700 0.029 0.000 2.414 49 S HA 0.001 4.471 4.470 0.001 0.000 0.227 49 S C 1.042 175.650 174.600 0.013 0.000 1.022 49 S CA 0.709 58.922 58.200 0.021 0.000 0.958 49 S CB -0.303 62.909 63.200 0.019 0.000 0.797 49 S HN 0.459 nan 8.310 nan 0.000 0.493 50 T N -2.548 112.011 114.554 0.009 0.000 2.906 50 T HA 0.593 4.944 4.350 0.001 0.000 0.295 50 T C -2.724 171.972 174.700 -0.006 0.000 1.075 50 T CA -1.930 60.170 62.100 -0.000 0.000 1.005 50 T CB 1.635 70.502 68.868 -0.002 0.000 1.136 50 T HN -0.223 nan 8.240 nan 0.000 0.498 51 P HA -0.072 nan 4.420 nan 0.000 0.215 51 P C 1.074 178.362 177.300 -0.019 0.000 1.157 51 P CA 1.044 64.129 63.100 -0.024 0.000 0.874 51 P CB 0.025 31.704 31.700 -0.034 0.000 0.790 52 D N -1.045 119.346 120.400 -0.016 0.000 2.178 52 D HA -0.103 4.538 4.640 0.001 0.000 0.201 52 D C 1.939 178.234 176.300 -0.008 0.000 0.980 52 D CA 1.457 55.448 54.000 -0.014 0.000 0.842 52 D CB -0.463 40.330 40.800 -0.012 0.000 0.948 52 D HN 0.071 nan 8.370 nan 0.000 0.472 53 A N 0.435 123.253 122.820 -0.003 0.000 1.897 53 A HA -0.084 4.237 4.320 0.001 0.000 0.215 53 A C 2.532 180.121 177.584 0.009 0.000 1.181 53 A CA 0.833 52.873 52.037 0.005 0.000 0.620 53 A CB -0.599 18.407 19.000 0.011 0.000 0.821 53 A HN 0.118 nan 8.150 nan 0.000 0.443 54 V N 0.246 120.164 119.914 0.008 0.000 2.255 54 V HA -0.314 3.806 4.120 0.001 0.000 0.247 54 V C 2.661 178.754 176.094 -0.002 0.000 1.051 54 V CA 2.140 64.446 62.300 0.010 0.000 1.018 54 V CB -0.707 31.116 31.823 0.000 0.000 0.641 54 V HN 0.511 nan 8.190 nan 0.000 0.445 55 M N 0.400 119.993 119.600 -0.012 0.000 2.296 55 M HA -0.010 4.470 4.480 0.001 0.000 0.265 55 M C 2.070 178.360 176.300 -0.016 0.000 1.064 55 M CA 1.817 57.106 55.300 -0.018 0.000 1.109 55 M CB -1.508 31.078 32.600 -0.023 0.000 1.396 55 M HN 0.458 nan 8.290 nan 0.000 0.430 56 G N -0.017 108.775 108.800 -0.012 0.000 3.042 56 G HA2 -0.066 3.895 3.960 0.001 0.000 0.212 56 G HA3 -0.066 3.895 3.960 0.001 0.000 0.212 56 G C 0.566 175.457 174.900 -0.015 0.000 1.166 56 G CA -0.265 44.826 45.100 -0.014 0.000 0.767 56 G HN 0.372 nan 8.290 nan 0.000 0.546 57 N N 1.507 120.200 118.700 -0.011 0.000 2.431 57 N HA 0.102 4.843 4.740 0.001 0.000 0.265 57 N C -1.216 174.266 175.510 -0.046 0.000 1.184 57 N CA -1.513 51.529 53.050 -0.014 0.000 0.943 57 N CB 2.184 40.683 38.487 0.019 0.000 1.080 57 N HN -0.025 nan 8.380 nan 0.000 0.477 58 P HA -0.097 nan 4.420 nan 0.000 0.220 58 P C 0.576 177.784 177.300 -0.152 0.000 1.148 58 P CA 1.264 64.313 63.100 -0.085 0.000 0.803 58 P CB 0.529 32.186 31.700 -0.073 0.000 0.782 59 K N -0.361 119.886 120.400 -0.255 0.000 2.116 59 K HA -0.003 4.318 4.320 0.001 0.000 0.203 59 K C 2.135 178.430 176.600 -0.509 0.000 1.052 59 K CA 0.747 56.695 56.287 -0.566 0.000 0.952 59 K CB -0.560 31.328 32.500 -1.020 0.000 0.729 59 K HN -0.048 nan 8.250 nan 0.000 0.446 60 V N 2.222 122.019 119.914 -0.194 0.000 2.255 60 V HA -0.310 3.811 4.120 0.001 0.000 0.247 60 V C 2.008 178.099 176.094 -0.004 0.000 1.051 60 V CA 1.841 64.151 62.300 0.016 0.000 1.018 60 V CB -0.466 31.376 31.823 0.031 0.000 0.641 60 V HN 0.292 nan 8.190 nan 0.000 0.445 61 K N 0.563 120.939 120.400 -0.039 0.000 2.032 61 K HA -0.176 4.144 4.320 0.001 0.000 0.209 61 K C 2.317 178.905 176.600 -0.019 0.000 1.048 61 K CA 1.698 57.968 56.287 -0.029 0.000 0.927 61 K CB -0.563 31.914 32.500 -0.037 0.000 0.712 61 K HN 0.475 nan 8.250 nan 0.000 0.441 62 A N 0.875 123.670 122.820 -0.042 0.000 1.933 62 A HA -0.223 4.097 4.320 0.001 0.000 0.218 62 A C 1.986 179.603 177.584 0.054 0.000 1.175 62 A CA 1.829 53.857 52.037 -0.016 0.000 0.628 62 A CB -0.707 18.260 19.000 -0.055 0.000 0.814 62 A HN 0.371 nan 8.150 nan 0.000 0.444 63 H N -0.381 118.680 119.070 -0.015 0.000 2.357 63 H HA 0.018 4.574 4.556 0.001 0.000 0.301 63 H C 2.191 177.565 175.328 0.077 0.000 1.082 63 H CA 1.620 57.725 56.048 0.095 0.000 1.342 63 H CB -0.543 29.358 29.762 0.231 0.000 1.389 63 H HN 0.339 nan 8.280 nan 0.000 0.511 64 G N 0.472 109.279 108.800 0.013 0.000 2.422 64 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 64 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 64 G C 1.701 176.578 174.900 -0.037 0.000 1.146 64 G CA 0.915 45.990 45.100 -0.042 0.000 0.769 64 G HN 0.524 nan 8.290 nan 0.000 0.547 65 K N 0.685 121.077 120.400 -0.014 0.000 2.057 65 K HA -0.079 4.241 4.320 0.001 0.000 0.207 65 K C 2.322 178.934 176.600 0.020 0.000 1.049 65 K CA 1.629 57.921 56.287 0.009 0.000 0.931 65 K CB -0.260 32.247 32.500 0.011 0.000 0.714 65 K HN 0.288 nan 8.250 nan 0.000 0.440 66 K N 0.572 120.968 120.400 -0.007 0.000 2.026 66 K HA -0.112 4.208 4.320 0.001 0.000 0.208 66 K C 1.985 178.585 176.600 0.000 0.000 1.048 66 K CA 1.571 57.861 56.287 0.005 0.000 0.929 66 K CB -0.053 32.452 32.500 0.008 0.000 0.713 66 K HN 0.070 nan 8.250 nan 0.000 0.439 67 V N 1.398 121.249 119.914 -0.105 0.000 2.261 67 V HA -0.248 3.873 4.120 0.001 0.000 0.246 67 V C 2.299 178.441 176.094 0.081 0.000 1.047 67 V CA 1.492 63.765 62.300 -0.046 0.000 1.015 67 V CB -0.342 31.396 31.823 -0.141 0.000 0.642 67 V HN 0.316 nan 8.190 nan 0.000 0.446 68 L N 0.778 122.049 121.223 0.081 0.000 2.291 68 L HA 0.065 4.406 4.340 0.001 0.000 0.214 68 L C 2.323 179.378 176.870 0.309 0.000 1.120 68 L CA 1.821 56.780 54.840 0.200 0.000 0.799 68 L CB -1.109 41.044 42.059 0.157 0.000 0.925 68 L HN 0.319 nan 8.230 nan 0.000 0.446 69 G N -1.249 107.675 108.800 0.207 0.000 2.422 69 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 69 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 69 G C 1.644 176.671 174.900 0.213 0.000 1.146 69 G CA 0.704 45.928 45.100 0.207 0.000 0.769 69 G HN 0.507 nan 8.290 nan 0.000 0.547 70 A N 0.308 123.253 122.820 0.209 0.000 1.930 70 A HA 0.127 4.447 4.320 0.001 0.000 0.217 70 A C 2.135 179.912 177.584 0.320 0.000 1.175 70 A CA 1.408 53.582 52.037 0.229 0.000 0.627 70 A CB -0.504 18.647 19.000 0.252 0.000 0.815 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 F N 0.707 120.758 119.950 0.168 0.000 2.102 71 F HA -0.167 4.361 4.527 0.001 0.000 0.298 71 F C 2.699 178.506 175.800 0.013 0.000 1.105 71 F CA 1.902 59.969 58.000 0.110 0.000 1.239 71 F CB -0.422 38.595 39.000 0.028 0.000 0.991 71 F HN 0.231 nan 8.300 nan 0.000 0.474 72 S N 0.184 116.056 115.700 0.287 0.000 2.359 72 S HA -0.258 4.213 4.470 0.001 0.000 0.223 72 S C 1.798 176.390 174.600 -0.013 0.000 1.039 72 S CA 2.028 60.321 58.200 0.154 0.000 1.042 72 S CB -0.685 62.823 63.200 0.514 0.000 0.915 72 S HN 0.522 nan 8.310 nan 0.000 0.439 73 D N 0.419 120.854 120.400 0.059 0.000 2.178 73 D HA -0.025 4.615 4.640 0.001 0.000 0.201 73 D C 2.018 178.297 176.300 -0.036 0.000 0.980 73 D CA 1.127 55.139 54.000 0.019 0.000 0.842 73 D CB -0.953 39.862 40.800 0.025 0.000 0.948 73 D HN 0.558 nan 8.370 nan 0.000 0.472 74 G N 0.709 109.452 108.800 -0.095 0.000 2.448 74 G HA2 -0.173 3.787 3.960 0.001 0.000 0.219 74 G HA3 -0.173 3.787 3.960 0.001 0.000 0.219 74 G C 1.695 176.479 174.900 -0.194 0.000 1.127 74 G CA 0.076 45.091 45.100 -0.142 0.000 0.766 74 G HN 0.273 nan 8.290 nan 0.000 0.552 75 L N 0.507 121.525 121.223 -0.342 0.000 2.362 75 L HA 0.046 4.387 4.340 0.001 0.000 0.219 75 L C 2.981 179.685 176.870 -0.278 0.000 1.134 75 L CA 0.608 55.214 54.840 -0.391 0.000 0.807 75 L CB -0.127 41.605 42.059 -0.545 0.000 0.927 75 L HN 0.297 nan 8.230 nan 0.000 0.447 76 A N -1.477 121.190 122.820 -0.255 0.000 2.238 76 A HA -0.035 4.285 4.320 0.001 0.000 0.208 76 A C 0.514 177.680 177.584 -0.696 0.000 1.177 76 A CA 0.446 52.241 52.037 -0.403 0.000 0.804 76 A CB -0.573 18.184 19.000 -0.406 0.000 0.823 76 A HN 0.506 nan 8.150 nan 0.000 0.482 77 H N -1.362 117.604 119.070 -0.174 0.000 2.790 77 H HA 0.338 4.894 4.556 0.001 0.000 0.232 77 H C 0.816 176.054 175.328 -0.150 0.000 1.313 77 H CA -0.362 55.590 56.048 -0.160 0.000 1.011 77 H CB 0.153 29.800 29.762 -0.193 0.000 2.105 77 H HN 0.228 nan 8.280 nan 0.000 0.580 78 L N 0.600 121.757 121.223 -0.110 0.000 2.353 78 L HA -0.148 4.193 4.340 0.001 0.000 0.220 78 L C 1.075 177.897 176.870 -0.080 0.000 1.133 78 L CA 1.273 56.044 54.840 -0.115 0.000 0.798 78 L CB 0.042 42.002 42.059 -0.165 0.000 0.922 78 L HN 0.516 nan 8.230 nan 0.000 0.445 79 D N -2.474 117.887 120.400 -0.064 0.000 2.340 79 D HA -0.066 4.574 4.640 0.001 0.000 0.220 79 D C 0.569 176.855 176.300 -0.024 0.000 1.039 79 D CA 0.180 54.152 54.000 -0.045 0.000 0.866 79 D CB -0.164 40.608 40.800 -0.047 0.000 0.913 79 D HN 0.125 nan 8.370 nan 0.000 0.523 80 N N -0.110 118.580 118.700 -0.016 0.000 2.609 80 N HA 0.105 4.846 4.740 0.001 0.000 0.251 80 N C 0.356 175.843 175.510 -0.039 0.000 1.526 80 N CA -0.107 52.926 53.050 -0.027 0.000 0.931 80 N CB -0.174 38.298 38.487 -0.026 0.000 1.460 80 N HN -0.031 nan 8.380 nan 0.000 0.526 81 L N 0.185 121.403 121.223 -0.007 0.000 2.046 81 L HA -0.064 4.277 4.340 0.001 0.000 0.208 81 L C 2.153 179.072 176.870 0.082 0.000 1.077 81 L CA 1.074 55.959 54.840 0.075 0.000 0.747 81 L CB -0.169 41.951 42.059 0.102 0.000 0.896 81 L HN 0.297 nan 8.230 nan 0.000 0.432 82 K N 0.068 120.459 120.400 -0.015 0.000 2.044 82 K HA -0.177 4.143 4.320 0.001 0.000 0.210 82 K C 2.101 178.670 176.600 -0.052 0.000 1.049 82 K CA 1.596 57.835 56.287 -0.080 0.000 0.927 82 K CB -0.520 31.848 32.500 -0.220 0.000 0.713 82 K HN 0.424 nan 8.250 nan 0.000 0.443 83 G N -0.082 108.673 108.800 -0.075 0.000 2.408 83 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 83 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 83 G C 1.430 176.244 174.900 -0.145 0.000 1.150 83 G CA 1.106 46.153 45.100 -0.087 0.000 0.776 83 G HN 0.232 nan 8.290 nan 0.000 0.542 84 T N 0.597 115.013 114.554 -0.230 0.000 2.833 84 T HA -0.047 4.303 4.350 0.001 0.000 0.269 84 T C 1.378 175.778 174.700 -0.499 0.000 1.054 84 T CA 0.826 62.648 62.100 -0.463 0.000 1.135 84 T CB -0.220 68.251 68.868 -0.662 0.000 0.869 84 T HN 0.242 nan 8.240 nan 0.000 0.466 85 F N -0.022 119.867 119.950 -0.103 0.000 2.661 85 F HA 0.565 5.093 4.527 0.001 0.000 0.306 85 F C 1.868 177.641 175.800 -0.045 0.000 1.094 85 F CA -0.938 57.011 58.000 -0.085 0.000 1.254 85 F CB -0.332 38.600 39.000 -0.113 0.000 1.040 85 F HN 0.047 nan 8.300 nan 0.000 0.562 86 A N 0.363 123.236 122.820 0.089 0.000 1.865 86 A HA -0.240 4.081 4.320 0.001 0.000 0.217 86 A C 2.414 180.045 177.584 0.078 0.000 1.191 86 A CA 2.730 54.820 52.037 0.088 0.000 0.623 86 A CB -1.285 17.745 19.000 0.050 0.000 0.826 86 A HN 0.389 nan 8.150 nan 0.000 0.444 87 T N -1.532 113.051 114.554 0.047 0.000 2.746 87 T HA -0.075 4.275 4.350 0.001 0.000 0.267 87 T C 1.861 176.608 174.700 0.078 0.000 1.039 87 T CA 1.408 63.534 62.100 0.043 0.000 1.142 87 T CB -0.615 68.264 68.868 0.018 0.000 0.866 87 T HN 0.264 nan 8.240 nan 0.000 0.444 88 L N 1.062 122.359 121.223 0.124 0.000 2.079 88 L HA -0.107 4.233 4.340 0.001 0.000 0.210 88 L C 3.198 180.215 176.870 0.244 0.000 1.081 88 L CA 1.420 56.387 54.840 0.212 0.000 0.752 88 L CB -0.629 41.591 42.059 0.269 0.000 0.896 88 L HN 0.412 nan 8.230 nan 0.000 0.433 89 S N -0.190 115.602 115.700 0.152 0.000 2.356 89 S HA -0.215 4.256 4.470 0.001 0.000 0.223 89 S C 1.778 176.398 174.600 0.034 0.000 1.032 89 S CA 1.556 59.835 58.200 0.131 0.000 1.005 89 S CB -0.077 63.209 63.200 0.143 0.000 0.867 89 S HN 0.457 nan 8.310 nan 0.000 0.449 90 E N 0.433 120.640 120.200 0.011 0.000 2.085 90 E HA -0.170 4.181 4.350 0.001 0.000 0.194 90 E C 2.096 178.650 176.600 -0.077 0.000 0.994 90 E CA 1.364 57.729 56.400 -0.059 0.000 0.801 90 E CB -0.327 29.364 29.700 -0.015 0.000 0.743 90 E HN 0.415 nan 8.360 nan 0.000 0.453 91 L N 0.599 121.816 121.223 -0.010 0.000 2.012 91 L HA -0.198 4.142 4.340 0.001 0.000 0.210 91 L C 1.935 178.742 176.870 -0.106 0.000 1.073 91 L CA 2.024 56.830 54.840 -0.055 0.000 0.748 91 L CB -0.348 41.691 42.059 -0.032 0.000 0.891 91 L HN 0.093 nan 8.230 nan 0.000 0.431 92 H N -1.072 117.967 119.070 -0.051 0.000 2.462 92 H HA 0.118 4.675 4.556 0.001 0.000 0.292 92 H C 2.058 177.299 175.328 -0.145 0.000 1.049 92 H CA 1.133 57.186 56.048 0.008 0.000 1.334 92 H CB -0.127 29.808 29.762 0.290 0.000 1.404 92 H HN 0.512 nan 8.280 nan 0.000 0.544 93 A N 0.401 123.014 122.820 -0.345 0.000 1.855 93 A HA -0.095 4.226 4.320 0.001 0.000 0.213 93 A C 1.655 179.048 177.584 -0.319 0.000 1.195 93 A CA 1.578 53.184 52.037 -0.719 0.000 0.610 93 A CB -0.045 18.230 19.000 -1.208 0.000 0.837 93 A HN 0.259 nan 8.150 nan 0.000 0.444 94 D N -0.695 119.548 120.400 -0.262 0.000 2.213 94 D HA -0.007 4.634 4.640 0.001 0.000 0.205 94 D C 1.654 177.782 176.300 -0.287 0.000 0.961 94 D CA 0.903 54.808 54.000 -0.159 0.000 0.853 94 D CB 0.042 40.788 40.800 -0.090 0.000 0.967 94 D HN 0.218 nan 8.370 nan 0.000 0.496 95 K N -0.019 120.147 120.400 -0.390 0.000 2.306 95 K HA 0.255 4.576 4.320 0.001 0.000 0.200 95 K C 2.150 178.378 176.600 -0.620 0.000 1.083 95 K CA 0.108 56.157 56.287 -0.395 0.000 0.959 95 K CB 0.101 32.495 32.500 -0.176 0.000 0.994 95 K HN 0.132 nan 8.250 nan 0.000 0.492 96 L N 0.877 121.810 121.223 -0.483 0.000 2.446 96 L HA 0.095 4.436 4.340 0.001 0.000 0.219 96 L C -0.279 176.495 176.870 -0.161 0.000 1.116 96 L CA 0.130 54.801 54.840 -0.282 0.000 0.844 96 L CB -0.607 41.305 42.059 -0.245 0.000 0.970 96 L HN 0.319 nan 8.230 nan 0.000 0.457 97 H N -0.834 118.286 119.070 0.082 0.000 2.677 97 H HA -0.107 4.449 4.556 0.001 0.000 0.321 97 H C -0.354 175.116 175.328 0.237 0.000 1.171 97 H CA 0.069 56.208 56.048 0.152 0.000 1.139 97 H CB -2.103 27.736 29.762 0.129 0.000 1.515 97 H HN 0.095 nan 8.280 nan 0.000 0.423 98 V N 1.586 121.627 119.914 0.210 0.000 2.364 98 V HA 0.027 4.148 4.120 0.001 0.000 0.272 98 V C 0.992 177.110 176.094 0.040 0.000 1.036 98 V CA -0.585 61.717 62.300 0.005 0.000 0.880 98 V CB 1.747 33.433 31.823 -0.228 0.000 0.991 98 V HN 0.334 nan 8.190 nan 0.000 0.460 99 D N 7.964 128.393 120.400 0.050 0.000 2.520 99 D HA 0.032 4.673 4.640 0.001 0.000 0.243 99 D C -1.474 174.542 176.300 -0.472 0.000 1.160 99 D CA -1.438 52.494 54.000 -0.114 0.000 0.877 99 D CB 1.723 42.526 40.800 0.004 0.000 1.150 99 D HN 0.251 nan 8.370 nan 0.000 0.494 100 P HA -0.126 nan 4.420 nan 0.000 0.226 100 P C 0.945 177.927 177.300 -0.528 0.000 1.146 100 P CA 0.656 63.242 63.100 -0.857 0.000 0.773 100 P CB 0.287 31.633 31.700 -0.590 0.000 0.772 101 E N 0.466 120.472 120.200 -0.324 0.000 2.160 101 E HA -0.197 4.154 4.350 0.001 0.000 0.195 101 E C 1.738 178.229 176.600 -0.181 0.000 0.991 101 E CA 1.300 57.596 56.400 -0.174 0.000 0.810 101 E CB -1.002 28.649 29.700 -0.082 0.000 0.742 101 E HN 0.160 nan 8.360 nan 0.000 0.466 102 N N -0.415 118.114 118.700 -0.284 0.000 2.223 102 N HA -0.140 4.600 4.740 0.001 0.000 0.185 102 N C 1.250 176.672 175.510 -0.147 0.000 1.016 102 N CA 1.095 54.018 53.050 -0.211 0.000 0.863 102 N CB -0.241 38.105 38.487 -0.235 0.000 0.983 102 N HN 0.259 nan 8.380 nan 0.000 0.429 103 F N 1.452 121.355 119.950 -0.079 0.000 2.259 103 F HA 0.058 4.585 4.527 0.001 0.000 0.298 103 F C 2.394 178.150 175.800 -0.072 0.000 1.088 103 F CA 0.453 58.397 58.000 -0.093 0.000 1.358 103 F CB -0.519 38.400 39.000 -0.136 0.000 1.040 103 F HN -0.072 nan 8.300 nan 0.000 0.505 104 R N 0.107 120.647 120.500 0.067 0.000 2.090 104 R HA -0.029 4.312 4.340 0.001 0.000 0.228 104 R C 2.197 178.487 176.300 -0.017 0.000 1.110 104 R CA 0.936 57.051 56.100 0.026 0.000 0.973 104 R CB -0.579 29.719 30.300 -0.003 0.000 0.869 104 R HN 0.296 nan 8.270 nan 0.000 0.440 105 L N 0.489 121.659 121.223 -0.088 0.000 2.046 105 L HA -0.185 4.155 4.340 0.001 0.000 0.208 105 L C 2.376 179.219 176.870 -0.046 0.000 1.077 105 L CA 0.742 55.469 54.840 -0.189 0.000 0.747 105 L CB -0.422 41.410 42.059 -0.379 0.000 0.896 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.287 121.515 121.223 0.008 0.000 2.083 106 L HA -0.053 4.287 4.340 0.001 0.000 0.209 106 L C 2.344 179.227 176.870 0.021 0.000 1.083 106 L CA 2.014 56.876 54.840 0.038 0.000 0.752 106 L CB -1.042 41.058 42.059 0.068 0.000 0.899 106 L HN 0.122 nan 8.230 nan 0.000 0.433 107 G N -0.700 108.121 108.800 0.035 0.000 2.440 107 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 107 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 107 G C 1.707 176.643 174.900 0.060 0.000 1.154 107 G CA 0.938 46.066 45.100 0.047 0.000 0.767 107 G HN 0.416 nan 8.290 nan 0.000 0.552 108 K N -0.236 120.200 120.400 0.061 0.000 2.026 108 K HA 0.000 4.321 4.320 0.001 0.000 0.208 108 K C 2.583 179.232 176.600 0.083 0.000 1.048 108 K CA 1.060 57.398 56.287 0.085 0.000 0.929 108 K CB -0.269 32.288 32.500 0.094 0.000 0.713 108 K HN 0.203 nan 8.250 nan 0.000 0.439 109 V N 1.523 121.488 119.914 0.086 0.000 2.427 109 V HA -0.208 3.913 4.120 0.001 0.000 0.248 109 V C 2.109 178.200 176.094 -0.004 0.000 1.051 109 V CA 1.232 63.567 62.300 0.058 0.000 1.048 109 V CB -0.319 31.549 31.823 0.076 0.000 0.666 109 V HN 0.263 nan 8.190 nan 0.000 0.456 110 L N -0.045 121.167 121.223 -0.019 0.000 2.056 110 L HA -0.085 4.256 4.340 0.001 0.000 0.207 110 L C 2.355 179.181 176.870 -0.073 0.000 1.078 110 L CA 1.801 56.603 54.840 -0.064 0.000 0.749 110 L CB -0.504 41.487 42.059 -0.114 0.000 0.901 110 L HN 0.119 nan 8.230 nan 0.000 0.433 111 V N -1.070 118.837 119.914 -0.012 0.000 2.287 111 V HA -0.370 3.751 4.120 0.001 0.000 0.248 111 V C 2.656 178.657 176.094 -0.155 0.000 1.053 111 V CA 1.951 64.239 62.300 -0.020 0.000 1.027 111 V CB -0.884 31.029 31.823 0.150 0.000 0.646 111 V HN 0.642 nan 8.190 nan 0.000 0.447 112 C N -0.682 118.579 119.300 -0.064 0.000 2.413 112 C HA -0.121 4.339 4.460 0.001 0.000 0.276 112 C C 2.756 177.680 174.990 -0.111 0.000 1.248 112 C CA 0.957 59.931 59.018 -0.073 0.000 1.742 112 C CB -0.885 26.836 27.740 -0.032 0.000 2.017 112 C HN 0.453 nan 8.230 nan 0.000 0.481 113 V N 0.748 120.596 119.914 -0.110 0.000 2.358 113 V HA -0.196 3.925 4.120 0.001 0.000 0.246 113 V C 2.331 178.338 176.094 -0.145 0.000 1.047 113 V CA 1.706 63.957 62.300 -0.083 0.000 1.035 113 V CB -0.573 31.201 31.823 -0.082 0.000 0.658 113 V HN 0.556 nan 8.190 nan 0.000 0.452 114 L N 0.012 121.062 121.223 -0.288 0.000 2.083 114 L HA -0.170 4.171 4.340 0.001 0.000 0.209 114 L C 2.723 179.321 176.870 -0.454 0.000 1.083 114 L CA 1.576 56.198 54.840 -0.364 0.000 0.752 114 L CB -0.779 40.920 42.059 -0.599 0.000 0.899 114 L HN 0.377 nan 8.230 nan 0.000 0.433 115 A N -1.102 121.300 122.820 -0.697 0.000 1.902 115 A HA -0.271 4.049 4.320 0.001 0.000 0.217 115 A C 2.247 179.812 177.584 -0.030 0.000 1.181 115 A CA 1.586 53.414 52.037 -0.347 0.000 0.623 115 A CB -0.945 17.959 19.000 -0.160 0.000 0.818 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 H N -1.955 117.033 119.070 -0.137 0.000 2.353 116 H HA -0.222 4.334 4.556 0.001 0.000 0.300 116 H C 2.109 177.367 175.328 -0.117 0.000 1.090 116 H CA 2.055 58.045 56.048 -0.097 0.000 1.327 116 H CB -0.073 29.631 29.762 -0.098 0.000 1.383 116 H HN 0.762 nan 8.280 nan 0.000 0.508 117 H N -1.127 117.742 119.070 -0.335 0.000 2.395 117 H HA -0.078 4.479 4.556 0.001 0.000 0.299 117 H C 1.199 176.176 175.328 -0.585 0.000 1.070 117 H CA 1.788 57.492 56.048 -0.574 0.000 1.356 117 H CB 0.122 29.435 29.762 -0.748 0.000 1.401 117 H HN 0.217 nan 8.280 nan 0.000 0.524 118 F N -0.475 119.488 119.950 0.021 0.000 2.720 118 F HA 0.262 4.789 4.527 0.001 0.000 0.301 118 F C 1.932 177.758 175.800 0.043 0.000 1.103 118 F CA 0.579 58.613 58.000 0.056 0.000 1.291 118 F CB 0.168 39.244 39.000 0.127 0.000 1.086 118 F HN 0.408 nan 8.300 nan 0.000 0.592 119 G N 1.935 110.834 108.800 0.165 0.000 2.634 119 G HA2 -0.482 3.479 3.960 0.001 0.000 0.309 119 G HA3 -0.482 3.479 3.960 0.001 0.000 0.309 119 G C 1.391 176.408 174.900 0.195 0.000 1.265 119 G CA 0.889 46.070 45.100 0.135 0.000 0.998 119 G HN 0.470 nan 8.290 nan 0.000 0.551 120 K N 0.886 121.368 120.400 0.136 0.000 2.281 120 K HA -0.033 4.288 4.320 0.001 0.000 0.203 120 K C 2.088 178.768 176.600 0.134 0.000 1.046 120 K CA 2.169 58.529 56.287 0.121 0.000 0.938 120 K CB -0.121 32.426 32.500 0.078 0.000 0.737 120 K HN 0.633 nan 8.250 nan 0.000 0.458 121 E N 0.318 120.619 120.200 0.168 0.000 2.338 121 E HA -0.129 4.221 4.350 0.001 0.000 0.197 121 E C -0.317 176.382 176.600 0.165 0.000 1.007 121 E CA 0.136 56.620 56.400 0.140 0.000 0.849 121 E CB 0.020 29.808 29.700 0.147 0.000 0.774 121 E HN 0.385 nan 8.360 nan 0.000 0.506 122 F N 2.746 122.747 119.950 0.084 0.000 2.626 122 F HA 0.114 4.641 4.527 0.001 0.000 0.353 122 F C 0.139 175.980 175.800 0.068 0.000 1.230 122 F CA -0.332 57.712 58.000 0.072 0.000 1.298 122 F CB -0.353 38.715 39.000 0.112 0.000 1.670 122 F HN -0.161 nan 8.300 nan 0.000 0.633 123 T N 1.738 116.227 114.554 -0.109 0.000 2.813 123 T HA 0.205 4.555 4.350 0.001 0.000 0.297 123 T C -1.572 173.021 174.700 -0.178 0.000 1.036 123 T CA -1.483 60.565 62.100 -0.087 0.000 1.044 123 T CB 1.145 69.980 68.868 -0.055 0.000 0.993 123 T HN 0.169 nan 8.240 nan 0.000 0.535 124 P HA -0.049 nan 4.420 nan 0.000 0.216 124 P C -1.474 175.766 177.300 -0.099 0.000 1.154 124 P CA 1.328 64.383 63.100 -0.074 0.000 0.865 124 P CB -1.127 30.560 31.700 -0.021 0.000 0.789 125 P HA -0.053 nan 4.420 nan 0.000 0.219 125 P C 1.559 178.793 177.300 -0.110 0.000 1.150 125 P CA 0.856 63.911 63.100 -0.075 0.000 0.814 125 P CB -0.370 31.300 31.700 -0.051 0.000 0.787 126 V N 0.229 120.032 119.914 -0.185 0.000 2.427 126 V HA -0.245 3.876 4.120 0.001 0.000 0.248 126 V C 2.759 178.679 176.094 -0.290 0.000 1.051 126 V CA 1.844 64.021 62.300 -0.205 0.000 1.048 126 V CB -1.198 30.474 31.823 -0.252 0.000 0.666 126 V HN 0.191 nan 8.190 nan 0.000 0.456 127 Q N 0.345 119.798 119.800 -0.578 0.000 2.050 127 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 127 Q C 2.252 178.251 176.000 -0.002 0.000 0.980 127 Q CA 2.127 57.705 55.803 -0.374 0.000 0.840 127 Q CB -0.317 28.281 28.738 -0.232 0.000 0.898 127 Q HN 0.593 nan 8.270 nan 0.000 0.424 128 A N 0.942 123.744 122.820 -0.029 0.000 1.908 128 A HA -0.170 4.150 4.320 0.001 0.000 0.218 128 A C 2.316 179.916 177.584 0.028 0.000 1.181 128 A CA 1.898 53.945 52.037 0.017 0.000 0.627 128 A CB -1.065 17.933 19.000 -0.003 0.000 0.818 128 A HN 0.606 nan 8.150 nan 0.000 0.445 129 A N -1.665 121.156 122.820 0.001 0.000 1.902 129 A HA -0.087 4.234 4.320 0.001 0.000 0.217 129 A C 2.100 179.662 177.584 -0.037 0.000 1.181 129 A CA 1.568 53.578 52.037 -0.044 0.000 0.623 129 A CB -0.790 18.151 19.000 -0.099 0.000 0.818 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.237 120.573 120.300 0.059 0.000 2.293 130 Y HA -0.179 4.371 4.550 0.001 0.000 0.291 130 Y C 2.820 178.806 175.900 0.143 0.000 1.137 130 Y CA 1.655 59.848 58.100 0.156 0.000 1.202 130 Y CB -0.012 38.636 38.460 0.313 0.000 0.990 130 Y HN 0.335 nan 8.280 nan 0.000 0.537 131 Q N 0.391 120.339 119.800 0.246 0.000 2.124 131 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 131 Q C 1.959 178.025 176.000 0.111 0.000 0.977 131 Q CA 1.328 57.237 55.803 0.176 0.000 0.850 131 Q CB -0.236 28.583 28.738 0.135 0.000 0.901 131 Q HN 0.523 nan 8.270 nan 0.000 0.429 132 K N -0.008 120.432 120.400 0.067 0.000 2.057 132 K HA -0.062 4.259 4.320 0.001 0.000 0.206 132 K C 2.207 178.816 176.600 0.015 0.000 1.050 132 K CA 0.988 57.293 56.287 0.030 0.000 0.935 132 K CB 0.020 32.521 32.500 0.002 0.000 0.715 132 K HN -0.027 nan 8.250 nan 0.000 0.439 133 V N 1.421 121.335 119.914 -0.001 0.000 2.307 133 V HA -0.211 3.910 4.120 0.001 0.000 0.245 133 V C 2.357 178.486 176.094 0.058 0.000 1.045 133 V CA 1.838 64.118 62.300 -0.035 0.000 1.024 133 V CB -0.351 31.390 31.823 -0.138 0.000 0.651 133 V HN 0.240 nan 8.190 nan 0.000 0.449 134 V N -0.896 119.123 119.914 0.174 0.000 2.515 134 V HA -0.077 4.044 4.120 0.001 0.000 0.250 134 V C 2.428 178.583 176.094 0.102 0.000 1.058 134 V CA 1.774 64.198 62.300 0.207 0.000 1.064 134 V CB -1.233 30.723 31.823 0.222 0.000 0.675 134 V HN 0.368 nan 8.190 nan 0.000 0.461 135 A N 1.445 124.310 122.820 0.076 0.000 1.898 135 A HA 0.096 4.416 4.320 0.001 0.000 0.216 135 A C 2.398 179.992 177.584 0.016 0.000 1.181 135 A CA 1.816 53.880 52.037 0.046 0.000 0.620 135 A CB -1.480 17.547 19.000 0.045 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.426 108.375 108.800 0.002 0.000 2.446 136 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 136 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 136 G C 1.516 176.379 174.900 -0.062 0.000 1.168 136 G CA 1.332 46.417 45.100 -0.024 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.551 137 V N 1.530 121.386 119.914 -0.098 0.000 2.307 137 V HA -0.108 4.013 4.120 0.001 0.000 0.245 137 V C 3.336 179.263 176.094 -0.278 0.000 1.045 137 V CA 1.973 64.119 62.300 -0.257 0.000 1.024 137 V CB -0.887 30.786 31.823 -0.251 0.000 0.651 137 V HN 0.485 nan 8.190 nan 0.000 0.449 138 A N 0.516 123.262 122.820 -0.124 0.000 1.883 138 A HA -0.265 4.055 4.320 0.001 0.000 0.217 138 A C 2.072 179.642 177.584 -0.023 0.000 1.186 138 A CA 2.245 54.253 52.037 -0.049 0.000 0.624 138 A CB -0.730 18.305 19.000 0.058 0.000 0.822 138 A HN 0.587 nan 8.150 nan 0.000 0.444 139 N N 0.273 118.966 118.700 -0.012 0.000 2.166 139 N HA -0.086 4.654 4.740 0.001 0.000 0.186 139 N C 1.848 177.377 175.510 0.031 0.000 1.019 139 N CA 1.527 54.592 53.050 0.025 0.000 0.856 139 N CB -0.575 37.929 38.487 0.029 0.000 0.993 139 N HN 0.484 nan 8.380 nan 0.000 0.426 140 A N 0.817 123.614 122.820 -0.038 0.000 1.930 140 A HA -0.008 4.313 4.320 0.001 0.000 0.217 140 A C 2.302 179.879 177.584 -0.012 0.000 1.175 140 A CA 0.820 52.846 52.037 -0.018 0.000 0.627 140 A CB -0.600 18.401 19.000 0.003 0.000 0.815 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 L N -1.088 120.020 121.223 -0.191 0.000 2.291 141 L HA -0.045 4.296 4.340 0.001 0.000 0.214 141 L C 2.625 179.574 176.870 0.131 0.000 1.120 141 L CA 0.715 55.402 54.840 -0.255 0.000 0.799 141 L CB -0.164 41.308 42.059 -0.978 0.000 0.925 141 L HN 0.419 nan 8.230 nan 0.000 0.446 142 A N -2.049 120.873 122.820 0.171 0.000 2.251 142 A HA -0.116 4.205 4.320 0.001 0.000 0.209 142 A C 2.024 179.775 177.584 0.279 0.000 1.187 142 A CA 0.174 52.332 52.037 0.202 0.000 0.823 142 A CB -0.706 18.304 19.000 0.016 0.000 0.846 142 A HN 0.406 nan 8.150 nan 0.000 0.486 143 H N 0.086 119.238 119.070 0.135 0.000 2.423 143 H HA 0.006 4.562 4.556 0.001 0.000 0.297 143 H C 0.650 175.976 175.328 -0.003 0.000 1.075 143 H CA 1.173 57.261 56.048 0.067 0.000 1.342 143 H CB 0.326 30.123 29.762 0.058 0.000 1.395 143 H HN 0.162 nan 8.280 nan 0.000 0.530 144 K N 0.649 121.057 120.400 0.013 0.000 2.387 144 K HA 0.017 4.338 4.320 0.001 0.000 0.198 144 K C -0.708 175.647 176.600 -0.410 0.000 1.022 144 K CA -0.179 55.988 56.287 -0.200 0.000 1.128 144 K CB -0.398 32.083 32.500 -0.032 0.000 0.853 144 K HN 0.231 nan 8.250 nan 0.000 0.523 145 Y N 1.522 121.585 120.300 -0.395 0.000 2.531 145 Y HA 0.047 4.598 4.550 0.001 0.000 0.347 145 Y C 0.903 176.568 175.900 -0.390 0.000 1.024 145 Y CA 0.360 58.306 58.100 -0.257 0.000 1.306 145 Y CB 0.266 38.667 38.460 -0.099 0.000 1.149 145 Y HN 0.054 nan 8.280 nan 0.000 0.527 146 H N 0.000 119.122 119.070 0.087 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.078 56.048 0.051 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496