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 1v4u_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 T N 2.194 116.752 114.554 0.007 0.000 2.919 2 T HA 0.630 4.980 4.350 0.000 0.000 0.302 2 T C 0.240 174.951 174.700 0.020 0.000 1.031 2 T CA -0.429 61.677 62.100 0.009 0.000 1.127 2 T CB 0.349 69.221 68.868 0.007 0.000 0.952 2 T HN 0.295 nan 8.240 nan 0.000 0.540 3 L N 3.605 124.845 121.223 0.029 0.000 2.349 3 L HA 0.365 4.705 4.340 0.000 0.000 0.275 3 L C 1.256 178.142 176.870 0.027 0.000 1.115 3 L CA -0.828 54.037 54.840 0.041 0.000 0.820 3 L CB 1.048 43.149 42.059 0.069 0.000 1.135 3 L HN 0.975 nan 8.230 nan 0.000 0.445 4 S N 0.458 116.172 115.700 0.024 0.000 2.645 4 S HA 0.122 4.592 4.470 0.000 0.000 0.266 4 S C 0.666 175.274 174.600 0.012 0.000 1.258 4 S CA -0.808 57.401 58.200 0.014 0.000 0.990 4 S CB 1.227 64.434 63.200 0.010 0.000 0.967 4 S HN 0.603 nan 8.310 nan 0.000 0.556 5 D N 0.948 121.353 120.400 0.007 0.000 2.133 5 D HA -0.163 4.477 4.640 0.000 0.000 0.192 5 D C 1.798 178.098 176.300 0.000 0.000 1.001 5 D CA 1.368 55.370 54.000 0.003 0.000 0.844 5 D CB -0.235 40.566 40.800 0.001 0.000 0.944 5 D HN 0.605 nan 8.370 nan 0.000 0.447 6 K N 0.842 121.243 120.400 0.000 0.000 2.020 6 K HA -0.182 4.138 4.320 0.000 0.000 0.212 6 K C 1.522 178.120 176.600 -0.002 0.000 1.050 6 K CA 1.449 57.735 56.287 -0.002 0.000 0.929 6 K CB -0.221 32.278 32.500 -0.001 0.000 0.714 6 K HN 0.073 nan 8.250 nan 0.000 0.443 7 D N 0.863 121.266 120.400 0.006 0.000 2.116 7 D HA -0.192 4.448 4.640 0.000 0.000 0.193 7 D C 1.922 178.219 176.300 -0.005 0.000 0.998 7 D CA 1.584 55.592 54.000 0.013 0.000 0.836 7 D CB -0.069 40.753 40.800 0.037 0.000 0.951 7 D HN 0.424 nan 8.370 nan 0.000 0.449 8 K N 0.840 121.237 120.400 -0.005 0.000 2.097 8 K HA -0.050 4.270 4.320 0.000 0.000 0.205 8 K C 2.394 178.965 176.600 -0.048 0.000 1.050 8 K CA 1.234 57.504 56.287 -0.029 0.000 0.938 8 K CB -0.171 32.324 32.500 -0.010 0.000 0.718 8 K HN 0.078 nan 8.250 nan 0.000 0.442 9 S N 1.361 117.044 115.700 -0.028 0.000 2.356 9 S HA -0.163 4.307 4.470 0.000 0.000 0.223 9 S C 2.158 176.741 174.600 -0.030 0.000 1.032 9 S CA 1.758 59.943 58.200 -0.025 0.000 1.005 9 S CB -0.972 62.219 63.200 -0.015 0.000 0.867 9 S HN 0.207 nan 8.310 nan 0.000 0.449 10 T N 2.649 117.186 114.554 -0.028 0.000 2.635 10 T HA -0.099 4.251 4.350 0.000 0.000 0.267 10 T C 1.950 176.625 174.700 -0.042 0.000 1.040 10 T CA 1.695 63.779 62.100 -0.026 0.000 1.156 10 T CB -0.754 68.104 68.868 -0.017 0.000 0.863 10 T HN 0.262 nan 8.240 nan 0.000 0.430 11 V N 0.972 120.832 119.914 -0.090 0.000 2.343 11 V HA -0.160 3.960 4.120 0.000 0.000 0.247 11 V C 2.506 178.531 176.094 -0.116 0.000 1.051 11 V CA 1.660 63.851 62.300 -0.181 0.000 1.036 11 V CB -0.513 31.036 31.823 -0.458 0.000 0.654 11 V HN 0.334 nan 8.190 nan 0.000 0.451 12 K N 0.391 120.737 120.400 -0.090 0.000 2.009 12 K HA -0.154 4.166 4.320 0.000 0.000 0.210 12 K C 2.247 178.865 176.600 0.030 0.000 1.049 12 K CA 1.727 58.013 56.287 -0.002 0.000 0.929 12 K CB -0.740 31.752 32.500 -0.013 0.000 0.714 12 K HN 0.442 nan 8.250 nan 0.000 0.440 13 A N 0.426 123.243 122.820 -0.005 0.000 1.908 13 A HA -0.186 4.134 4.320 0.000 0.000 0.218 13 A C 2.119 179.685 177.584 -0.030 0.000 1.181 13 A CA 1.679 53.705 52.037 -0.018 0.000 0.627 13 A CB -0.664 18.325 19.000 -0.019 0.000 0.818 13 A HN 0.310 nan 8.150 nan 0.000 0.445 14 L N -1.571 119.646 121.223 -0.010 0.000 2.109 14 L HA -0.049 4.291 4.340 0.000 0.000 0.207 14 L C 2.233 179.081 176.870 -0.036 0.000 1.086 14 L CA 1.580 56.405 54.840 -0.026 0.000 0.760 14 L CB -0.434 41.641 42.059 0.026 0.000 0.910 14 L HN 0.700 nan 8.230 nan 0.000 0.437 15 W N 0.049 121.243 121.300 -0.177 0.000 2.418 15 W HA -0.074 4.586 4.660 0.000 0.000 0.292 15 W C 1.942 178.373 176.519 -0.147 0.000 1.213 15 W CA 1.047 58.286 57.345 -0.177 0.000 1.283 15 W CB -0.308 29.039 29.460 -0.188 0.000 1.119 15 W HN 0.326 nan 8.180 nan 0.000 0.542 16 G N 1.678 110.405 108.800 -0.121 0.000 2.649 16 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 16 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 16 G C 1.480 176.224 174.900 -0.260 0.000 1.189 16 G CA 1.790 46.783 45.100 -0.178 0.000 0.777 16 G HN 0.269 nan 8.290 nan 0.000 0.602 17 K N 0.159 120.416 120.400 -0.239 0.000 2.097 17 K HA 0.046 4.366 4.320 0.000 0.000 0.206 17 K C 2.388 178.719 176.600 -0.448 0.000 1.049 17 K CA 1.432 57.559 56.287 -0.267 0.000 0.933 17 K CB -0.173 32.195 32.500 -0.220 0.000 0.717 17 K HN 0.657 nan 8.250 nan 0.000 0.442 18 I N -2.064 118.119 120.570 -0.646 0.000 3.956 18 I HA 0.072 4.242 4.170 0.000 0.000 0.333 18 I C 1.481 177.127 176.117 -0.786 0.000 1.302 18 I CA 0.006 60.798 61.300 -0.846 0.000 1.122 18 I CB 0.302 37.644 38.000 -1.096 0.000 1.013 18 I HN -0.065 nan 8.210 nan 0.000 0.405 19 S N 1.692 116.736 115.700 -1.094 0.000 2.380 19 S HA -0.299 4.171 4.470 0.000 0.000 0.229 19 S C 1.998 176.284 174.600 -0.524 0.000 1.043 19 S CA 1.764 59.237 58.200 -1.210 0.000 1.038 19 S CB -0.722 61.808 63.200 -1.116 0.000 0.872 19 S HN 0.625 nan 8.310 nan 0.000 0.456 20 K N 1.064 121.264 120.400 -0.333 0.000 2.360 20 K HA 0.004 4.324 4.320 0.000 0.000 0.201 20 K C 1.090 177.646 176.600 -0.074 0.000 1.046 20 K CA 1.252 57.449 56.287 -0.152 0.000 0.940 20 K CB -0.222 32.221 32.500 -0.094 0.000 0.748 20 K HN 0.380 nan 8.250 nan 0.000 0.465 21 S N -0.459 115.205 115.700 -0.061 0.000 2.554 21 S HA 0.218 4.688 4.470 0.000 0.000 0.226 21 S C 1.158 175.783 174.600 0.041 0.000 0.980 21 S CA 0.274 58.500 58.200 0.043 0.000 0.939 21 S CB 0.621 63.938 63.200 0.195 0.000 0.832 21 S HN 0.434 nan 8.310 nan 0.000 0.486 22 A N 2.958 125.771 122.820 -0.013 0.000 1.893 22 A HA -0.304 4.016 4.320 0.000 0.000 0.222 22 A C 1.705 179.358 177.584 0.115 0.000 1.309 22 A CA 2.533 54.639 52.037 0.114 0.000 0.681 22 A CB -0.976 18.131 19.000 0.178 0.000 0.842 22 A HN 0.462 nan 8.150 nan 0.000 0.468 23 D N -0.363 120.080 120.400 0.072 0.000 2.178 23 D HA -0.002 4.638 4.640 0.000 0.000 0.201 23 D C 2.034 178.367 176.300 0.055 0.000 0.980 23 D CA 1.530 55.566 54.000 0.059 0.000 0.842 23 D CB -0.468 40.353 40.800 0.035 0.000 0.948 23 D HN 0.552 nan 8.370 nan 0.000 0.472 24 A N 0.319 123.172 122.820 0.054 0.000 1.935 24 A HA 0.029 4.349 4.320 0.000 0.000 0.214 24 A C 2.308 179.928 177.584 0.060 0.000 1.178 24 A CA 0.219 52.283 52.037 0.044 0.000 0.640 24 A CB -0.419 18.599 19.000 0.029 0.000 0.825 24 A HN 0.114 nan 8.150 nan 0.000 0.447 25 I N 0.070 120.694 120.570 0.091 0.000 2.127 25 I HA -0.235 3.935 4.170 0.000 0.000 0.241 25 I C 2.771 178.941 176.117 0.089 0.000 1.075 25 I CA 1.307 62.668 61.300 0.102 0.000 1.334 25 I CB -0.750 37.342 38.000 0.153 0.000 1.040 25 I HN 0.375 nan 8.210 nan 0.000 0.405 26 G N 0.518 109.380 108.800 0.104 0.000 2.529 26 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 26 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 26 G C 1.828 176.777 174.900 0.082 0.000 1.177 26 G CA 1.120 46.278 45.100 0.095 0.000 0.773 26 G HN 0.524 nan 8.290 nan 0.000 0.573 27 A N 0.402 123.262 122.820 0.067 0.000 1.902 27 A HA -0.053 4.267 4.320 0.000 0.000 0.217 27 A C 2.141 179.752 177.584 0.044 0.000 1.181 27 A CA 2.229 54.298 52.037 0.054 0.000 0.623 27 A CB -0.513 18.507 19.000 0.033 0.000 0.818 27 A HN 0.360 nan 8.150 nan 0.000 0.443 28 D N -0.243 120.180 120.400 0.038 0.000 2.117 28 D HA 0.006 4.646 4.640 0.000 0.000 0.198 28 D C 2.117 178.437 176.300 0.032 0.000 0.982 28 D CA 1.485 55.501 54.000 0.027 0.000 0.828 28 D CB -0.230 40.580 40.800 0.016 0.000 0.967 28 D HN 0.306 nan 8.370 nan 0.000 0.464 29 A N 0.593 123.437 122.820 0.039 0.000 1.873 29 A HA -0.078 4.242 4.320 0.000 0.000 0.215 29 A C 2.476 180.093 177.584 0.056 0.000 1.186 29 A CA 0.848 52.909 52.037 0.039 0.000 0.616 29 A CB -0.851 18.173 19.000 0.040 0.000 0.823 29 A HN 0.363 nan 8.150 nan 0.000 0.442 30 L N -0.684 120.577 121.223 0.063 0.000 2.046 30 L HA -0.133 4.207 4.340 0.000 0.000 0.208 30 L C 2.678 179.562 176.870 0.023 0.000 1.077 30 L CA 1.499 56.367 54.840 0.047 0.000 0.747 30 L CB -0.778 41.329 42.059 0.080 0.000 0.896 30 L HN 0.499 nan 8.230 nan 0.000 0.432 31 G N -0.700 108.123 108.800 0.038 0.000 2.422 31 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 31 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 31 G C 1.687 176.613 174.900 0.042 0.000 1.146 31 G CA 0.519 45.640 45.100 0.034 0.000 0.769 31 G HN 0.305 nan 8.290 nan 0.000 0.547 32 R N -0.862 119.670 120.500 0.054 0.000 2.073 32 R HA 0.181 4.521 4.340 0.000 0.000 0.229 32 R C 2.566 178.963 176.300 0.160 0.000 1.120 32 R CA 1.123 57.272 56.100 0.082 0.000 0.967 32 R CB -0.381 29.961 30.300 0.069 0.000 0.862 32 R HN 0.387 nan 8.270 nan 0.000 0.436 33 M N 0.791 120.491 119.600 0.166 0.000 2.151 33 M HA -0.295 4.185 4.480 0.000 0.000 0.256 33 M C 1.838 178.276 176.300 0.230 0.000 1.072 33 M CA 1.955 57.395 55.300 0.233 0.000 1.090 33 M CB -0.201 32.474 32.600 0.126 0.000 1.294 33 M HN 0.145 nan 8.290 nan 0.000 0.415 34 L N -0.489 120.794 121.223 0.099 0.000 2.131 34 L HA -0.144 4.196 4.340 0.000 0.000 0.210 34 L C 2.625 179.541 176.870 0.077 0.000 1.092 34 L CA 1.166 56.049 54.840 0.072 0.000 0.759 34 L CB -0.895 41.155 42.059 -0.016 0.000 0.903 34 L HN 0.451 nan 8.230 nan 0.000 0.435 35 A N -0.762 122.095 122.820 0.061 0.000 1.903 35 A HA -0.014 4.306 4.320 0.000 0.000 0.213 35 A C 2.222 179.798 177.584 -0.012 0.000 1.185 35 A CA 1.017 53.071 52.037 0.027 0.000 0.628 35 A CB -0.428 18.582 19.000 0.016 0.000 0.830 35 A HN 0.154 nan 8.150 nan 0.000 0.446 36 V N -1.928 117.968 119.914 -0.030 0.000 2.788 36 V HA -0.052 4.068 4.120 0.000 0.000 0.251 36 V C 0.406 176.200 176.094 -0.500 0.000 1.068 36 V CA 0.900 63.034 62.300 -0.277 0.000 1.090 36 V CB -0.709 30.904 31.823 -0.350 0.000 0.710 36 V HN 0.603 nan 8.190 nan 0.000 0.467 37 Y N 0.475 120.810 120.300 0.058 0.000 2.562 37 Y HA 0.368 4.919 4.550 0.000 0.000 0.363 37 Y C -1.695 174.241 175.900 0.060 0.000 0.991 37 Y CA -2.162 55.974 58.100 0.061 0.000 1.121 37 Y CB 0.670 39.179 38.460 0.080 0.000 1.159 37 Y HN 0.143 nan 8.280 nan 0.000 0.651 38 P HA -0.224 nan 4.420 nan 0.000 0.228 38 P C 1.088 178.443 177.300 0.091 0.000 1.151 38 P CA 1.192 64.346 63.100 0.089 0.000 0.770 38 P CB 0.394 32.119 31.700 0.042 0.000 0.786 39 Q N 0.629 120.495 119.800 0.109 0.000 2.226 39 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 39 Q C 1.544 177.606 176.000 0.103 0.000 0.975 39 Q CA 2.257 58.108 55.803 0.080 0.000 0.866 39 Q CB -2.049 26.740 28.738 0.086 0.000 0.915 39 Q HN 0.304 nan 8.270 nan 0.000 0.440 40 T N -1.115 113.552 114.554 0.188 0.000 3.051 40 T HA 0.017 4.367 4.350 0.000 0.000 0.269 40 T C 1.529 176.420 174.700 0.318 0.000 1.127 40 T CA 0.608 62.888 62.100 0.300 0.000 1.107 40 T CB -0.005 69.050 68.868 0.311 0.000 0.898 40 T HN 0.311 nan 8.240 nan 0.000 0.517 41 K N 1.583 122.087 120.400 0.173 0.000 2.147 41 K HA -0.105 4.215 4.320 0.000 0.000 0.205 41 K C 2.721 179.353 176.600 0.052 0.000 1.049 41 K CA 1.689 58.066 56.287 0.148 0.000 0.936 41 K CB -0.934 31.613 32.500 0.077 0.000 0.722 41 K HN 0.710 nan 8.250 nan 0.000 0.446 42 T N -0.654 113.835 114.554 -0.109 0.000 2.721 42 T HA -0.237 4.113 4.350 0.000 0.000 0.268 42 T C 1.814 176.277 174.700 -0.394 0.000 1.038 42 T CA 1.329 63.245 62.100 -0.307 0.000 1.145 42 T CB -0.634 67.935 68.868 -0.498 0.000 0.858 42 T HN 0.293 nan 8.240 nan 0.000 0.459 43 Y N -0.167 120.008 120.300 -0.208 0.000 2.546 43 Y HA 0.354 4.904 4.550 -0.000 0.000 0.287 43 Y C 1.255 176.722 175.900 -0.722 0.000 1.158 43 Y CA -0.118 57.690 58.100 -0.486 0.000 1.307 43 Y CB -0.041 38.005 38.460 -0.690 0.000 1.036 43 Y HN 0.259 nan 8.280 nan 0.000 0.532 44 F N -2.344 117.487 119.950 -0.199 0.000 2.746 44 F HA 0.085 4.612 4.527 0.000 0.000 0.320 44 F C 2.077 177.588 175.800 -0.483 0.000 1.097 44 F CA -0.014 57.573 58.000 -0.689 0.000 1.195 44 F CB -0.281 38.121 39.000 -0.996 0.000 1.056 44 F HN -0.104 nan 8.300 nan 0.000 0.562 45 S N 0.145 115.834 115.700 -0.020 0.000 2.461 45 S HA -0.294 4.176 4.470 0.000 0.000 0.246 45 S C 1.887 176.550 174.600 0.104 0.000 1.007 45 S CA 1.876 60.099 58.200 0.039 0.000 0.976 45 S CB -1.014 62.195 63.200 0.016 0.000 0.763 45 S HN 0.632 nan 8.310 nan 0.000 0.508 46 H N -1.447 117.620 119.070 -0.005 0.000 2.482 46 H HA 0.098 4.654 4.556 0.000 0.000 0.286 46 H C 0.177 175.664 175.328 0.264 0.000 1.017 46 H CA -0.158 55.944 56.048 0.091 0.000 1.322 46 H CB -1.208 28.593 29.762 0.065 0.000 1.426 46 H HN 0.418 nan 8.280 nan 0.000 0.546 47 W N 3.690 124.746 121.300 -0.407 0.000 2.314 47 W HA 0.079 4.739 4.660 0.000 0.000 0.339 47 W C -1.267 175.213 176.519 -0.066 0.000 1.293 47 W CA -1.573 55.651 57.345 -0.202 0.000 1.288 47 W CB -0.188 29.172 29.460 -0.168 0.000 1.186 47 W HN 0.233 nan 8.180 nan 0.000 0.566 48 P HA -0.060 nan 4.420 nan 0.000 0.241 48 P C -0.189 177.160 177.300 0.082 0.000 1.191 48 P CA 1.095 64.249 63.100 0.090 0.000 0.771 48 P CB 0.686 32.410 31.700 0.041 0.000 0.929 49 D N -0.387 120.078 120.400 0.109 0.000 2.871 49 D HA 0.209 4.849 4.640 0.000 0.000 0.209 49 D C 0.140 176.537 176.300 0.162 0.000 1.292 49 D CA -0.252 53.802 54.000 0.089 0.000 0.869 49 D CB 1.135 41.949 40.800 0.023 0.000 1.663 49 D HN -0.210 nan 8.370 nan 0.000 0.557 50 M N 0.920 120.621 119.600 0.168 0.000 2.346 50 M HA 0.128 4.608 4.480 0.000 0.000 0.280 50 M C 0.930 177.295 176.300 0.108 0.000 1.075 50 M CA -0.464 54.964 55.300 0.213 0.000 0.989 50 M CB 0.548 33.251 32.600 0.172 0.000 1.447 50 M HN 0.318 nan 8.290 nan 0.000 0.511 51 S N 1.302 117.042 115.700 0.068 0.000 2.584 51 S HA 0.338 4.808 4.470 0.000 0.000 0.270 51 S C -2.559 172.059 174.600 0.029 0.000 1.346 51 S CA -1.078 57.145 58.200 0.040 0.000 1.018 51 S CB -0.080 63.136 63.200 0.027 0.000 0.899 51 S HN -0.024 nan 8.310 nan 0.000 0.542 52 P HA 0.260 nan 4.420 nan 0.000 0.268 52 P C 1.063 178.367 177.300 0.007 0.000 1.204 52 P CA 1.010 64.120 63.100 0.016 0.000 0.768 52 P CB 0.134 31.842 31.700 0.013 0.000 0.842 53 G N 1.883 110.686 108.800 0.003 0.000 2.186 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.266 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.266 53 G C 0.471 175.360 174.900 -0.019 0.000 0.982 53 G CA 0.611 45.707 45.100 -0.007 0.000 0.670 53 G HN 0.801 nan 8.290 nan 0.000 0.533 54 S N -0.777 114.909 115.700 -0.022 0.000 2.608 54 S HA 0.569 5.039 4.470 0.000 0.000 0.261 54 S C 1.831 176.385 174.600 -0.078 0.000 1.314 54 S CA 0.539 58.715 58.200 -0.041 0.000 0.992 54 S CB 1.431 64.612 63.200 -0.032 0.000 0.935 54 S HN 1.324 nan 8.310 nan 0.000 0.564 55 G N 0.970 109.710 108.800 -0.100 0.000 2.421 55 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 55 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 55 G C -1.024 173.744 174.900 -0.221 0.000 1.171 55 G CA 0.632 45.656 45.100 -0.128 0.000 0.775 55 G HN 0.651 nan 8.290 nan 0.000 0.543 56 P HA -0.092 nan 4.420 nan 0.000 0.215 56 P C 2.351 179.274 177.300 -0.628 0.000 1.157 56 P CA 1.476 64.123 63.100 -0.756 0.000 0.868 56 P CB -0.283 30.734 31.700 -1.138 0.000 0.788 57 V N -0.173 119.559 119.914 -0.304 0.000 2.407 57 V HA -0.240 3.881 4.120 0.000 0.000 0.248 57 V C 2.001 178.091 176.094 -0.008 0.000 1.055 57 V CA 1.881 64.155 62.300 -0.044 0.000 1.049 57 V CB -1.042 30.823 31.823 0.069 0.000 0.662 57 V HN 0.002 nan 8.190 nan 0.000 0.455 58 K N 0.309 120.680 120.400 -0.048 0.000 2.057 58 K HA -0.047 4.273 4.320 0.000 0.000 0.207 58 K C 2.413 179.002 176.600 -0.018 0.000 1.049 58 K CA 1.519 57.794 56.287 -0.022 0.000 0.931 58 K CB -0.513 31.967 32.500 -0.033 0.000 0.714 58 K HN 0.639 nan 8.250 nan 0.000 0.440 59 A N 0.728 123.512 122.820 -0.060 0.000 1.855 59 A HA -0.214 4.106 4.320 0.000 0.000 0.215 59 A C 1.935 179.530 177.584 0.018 0.000 1.191 59 A CA 1.727 53.740 52.037 -0.040 0.000 0.613 59 A CB -0.803 18.141 19.000 -0.092 0.000 0.829 59 A HN 0.322 nan 8.150 nan 0.000 0.442 60 H N -0.556 118.488 119.070 -0.042 0.000 2.357 60 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 60 H C 2.237 177.649 175.328 0.140 0.000 1.082 60 H CA 1.659 57.782 56.048 0.125 0.000 1.342 60 H CB -0.467 29.498 29.762 0.338 0.000 1.389 60 H HN 0.404 nan 8.280 nan 0.000 0.511 61 G N 0.423 109.316 108.800 0.153 0.000 2.469 61 G HA2 -0.368 3.592 3.960 0.000 0.000 0.220 61 G HA3 -0.368 3.592 3.960 0.000 0.000 0.220 61 G C 1.677 176.609 174.900 0.054 0.000 1.136 61 G CA 1.005 46.167 45.100 0.104 0.000 0.759 61 G HN 0.419 nan 8.290 nan 0.000 0.562 62 K N 0.465 120.882 120.400 0.029 0.000 2.032 62 K HA -0.098 4.222 4.320 0.000 0.000 0.209 62 K C 2.495 179.095 176.600 -0.001 0.000 1.048 62 K CA 1.418 57.718 56.287 0.021 0.000 0.927 62 K CB -0.181 32.328 32.500 0.014 0.000 0.712 62 K HN 0.231 nan 8.250 nan 0.000 0.441 63 K N 0.185 120.541 120.400 -0.074 0.000 2.057 63 K HA -0.096 4.224 4.320 0.000 0.000 0.206 63 K C 2.064 178.619 176.600 -0.075 0.000 1.050 63 K CA 1.370 57.593 56.287 -0.107 0.000 0.935 63 K CB -0.087 32.263 32.500 -0.250 0.000 0.715 63 K HN -0.004 nan 8.250 nan 0.000 0.439 64 V N 1.587 121.450 119.914 -0.086 0.000 2.287 64 V HA -0.285 3.835 4.120 0.000 0.000 0.248 64 V C 2.319 178.429 176.094 0.026 0.000 1.053 64 V CA 1.611 63.920 62.300 0.014 0.000 1.027 64 V CB -0.355 31.528 31.823 0.099 0.000 0.646 64 V HN 0.353 nan 8.190 nan 0.000 0.447 65 M N 0.295 119.928 119.600 0.056 0.000 2.319 65 M HA 0.028 4.508 4.480 0.000 0.000 0.265 65 M C 2.320 178.678 176.300 0.096 0.000 1.068 65 M CA 1.553 56.913 55.300 0.100 0.000 1.118 65 M CB -1.993 30.724 32.600 0.195 0.000 1.395 65 M HN 0.421 nan 8.290 nan 0.000 0.435 66 G N 0.550 109.392 108.800 0.071 0.000 2.529 66 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 66 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 66 G C 1.598 176.507 174.900 0.015 0.000 1.177 66 G CA 1.301 46.433 45.100 0.054 0.000 0.773 66 G HN 0.534 nan 8.290 nan 0.000 0.573 67 G N 0.062 108.858 108.800 -0.006 0.000 2.422 67 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 67 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 67 G C 1.798 176.651 174.900 -0.078 0.000 1.146 67 G CA 1.204 46.284 45.100 -0.034 0.000 0.769 67 G HN 0.358 nan 8.290 nan 0.000 0.547 68 V N 1.704 121.560 119.914 -0.096 0.000 2.287 68 V HA -0.186 3.934 4.120 0.000 0.000 0.248 68 V C 3.348 179.256 176.094 -0.309 0.000 1.053 68 V CA 2.061 64.252 62.300 -0.182 0.000 1.027 68 V CB -1.023 30.671 31.823 -0.214 0.000 0.646 68 V HN 0.479 nan 8.190 nan 0.000 0.447 69 A N -0.044 122.591 122.820 -0.308 0.000 1.892 69 A HA -0.258 4.062 4.320 0.000 0.000 0.218 69 A C 2.201 179.710 177.584 -0.124 0.000 1.188 69 A CA 2.330 54.220 52.037 -0.244 0.000 0.631 69 A CB -0.718 18.357 19.000 0.124 0.000 0.822 69 A HN 0.456 nan 8.150 nan 0.000 0.447 70 L N -0.199 120.990 121.223 -0.057 0.000 2.013 70 L HA -0.192 4.148 4.340 0.000 0.000 0.212 70 L C 2.727 179.578 176.870 -0.032 0.000 1.073 70 L CA 2.477 57.298 54.840 -0.031 0.000 0.753 70 L CB -0.859 41.184 42.059 -0.027 0.000 0.890 70 L HN 0.385 nan 8.230 nan 0.000 0.432 71 A N -1.334 121.468 122.820 -0.031 0.000 1.902 71 A HA -0.157 4.163 4.320 0.000 0.000 0.217 71 A C 2.249 179.918 177.584 0.142 0.000 1.181 71 A CA 2.066 54.129 52.037 0.044 0.000 0.623 71 A CB -1.148 17.859 19.000 0.012 0.000 0.818 71 A HN 0.330 nan 8.150 nan 0.000 0.443 72 V N 1.161 121.089 119.914 0.022 0.000 2.255 72 V HA -0.299 3.821 4.120 0.000 0.000 0.247 72 V C 2.974 179.026 176.094 -0.072 0.000 1.051 72 V CA 2.576 64.765 62.300 -0.185 0.000 1.018 72 V CB -1.258 30.244 31.823 -0.536 0.000 0.641 72 V HN 0.785 nan 8.190 nan 0.000 0.445 73 S N -0.130 115.545 115.700 -0.042 0.000 2.399 73 S HA -0.157 4.313 4.470 0.000 0.000 0.231 73 S C 1.640 176.242 174.600 0.003 0.000 1.022 73 S CA 0.938 59.136 58.200 -0.004 0.000 0.983 73 S CB -0.354 62.853 63.200 0.012 0.000 0.803 73 S HN 0.511 nan 8.310 nan 0.000 0.480 74 K N 1.044 121.448 120.400 0.007 0.000 2.458 74 K HA 0.350 4.670 4.320 0.000 0.000 0.194 74 K C 1.362 177.976 176.600 0.024 0.000 1.024 74 K CA -0.080 56.211 56.287 0.008 0.000 1.108 74 K CB -0.535 31.960 32.500 -0.007 0.000 0.846 74 K HN 0.460 nan 8.250 nan 0.000 0.518 75 I N 1.993 122.590 120.570 0.046 0.000 2.657 75 I HA -0.288 3.882 4.170 0.000 0.000 0.261 75 I C 0.313 176.459 176.117 0.048 0.000 1.212 75 I CA 1.484 62.835 61.300 0.084 0.000 1.453 75 I CB 0.124 38.166 38.000 0.071 0.000 1.092 75 I HN 0.119 nan 8.210 nan 0.000 0.452 76 D N -0.538 119.876 120.400 0.023 0.000 2.348 76 D HA -0.024 4.616 4.640 0.000 0.000 0.211 76 D C 0.386 176.688 176.300 0.004 0.000 0.998 76 D CA 0.428 54.436 54.000 0.013 0.000 0.873 76 D CB 0.003 40.808 40.800 0.007 0.000 0.925 76 D HN 0.173 nan 8.370 nan 0.000 0.524 77 D N 0.068 120.467 120.400 -0.001 0.000 2.668 77 D HA 0.122 4.762 4.640 0.000 0.000 0.247 77 D C 0.790 177.075 176.300 -0.025 0.000 1.268 77 D CA -0.258 53.734 54.000 -0.013 0.000 0.842 77 D CB 0.318 41.110 40.800 -0.013 0.000 1.399 77 D HN -0.026 nan 8.370 nan 0.000 0.530 78 L N 0.572 121.772 121.223 -0.038 0.000 2.141 78 L HA -0.091 4.249 4.340 0.000 0.000 0.209 78 L C 2.214 179.034 176.870 -0.082 0.000 1.094 78 L CA 1.099 55.895 54.840 -0.072 0.000 0.763 78 L CB -0.306 41.684 42.059 -0.115 0.000 0.908 78 L HN 0.261 nan 8.230 nan 0.000 0.437 79 T N -0.745 113.770 114.554 -0.066 0.000 2.580 79 T HA -0.217 4.133 4.350 0.000 0.000 0.265 79 T C 1.868 176.536 174.700 -0.053 0.000 1.063 79 T CA 2.250 64.314 62.100 -0.061 0.000 1.170 79 T CB -0.524 68.318 68.868 -0.042 0.000 0.863 79 T HN 0.400 nan 8.240 nan 0.000 0.418 80 T N 1.171 115.701 114.554 -0.041 0.000 2.737 80 T HA 0.028 4.378 4.350 0.000 0.000 0.265 80 T C 2.319 176.996 174.700 -0.038 0.000 1.038 80 T CA 1.117 63.196 62.100 -0.035 0.000 1.144 80 T CB -1.144 67.709 68.868 -0.025 0.000 0.866 80 T HN 0.495 nan 8.240 nan 0.000 0.434 81 G N 2.052 110.829 108.800 -0.039 0.000 2.574 81 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 81 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 81 G C 1.160 176.030 174.900 -0.050 0.000 1.173 81 G CA 0.936 46.012 45.100 -0.040 0.000 0.772 81 G HN 0.541 nan 8.290 nan 0.000 0.585 82 L N 1.153 122.333 121.223 -0.072 0.000 2.769 82 L HA 0.298 4.638 4.340 0.000 0.000 0.240 82 L C 2.679 179.507 176.870 -0.069 0.000 1.163 82 L CA 0.074 54.862 54.840 -0.085 0.000 0.962 82 L CB 0.097 42.068 42.059 -0.147 0.000 1.258 82 L HN 0.254 nan 8.230 nan 0.000 0.513 83 G N 1.614 110.381 108.800 -0.055 0.000 2.649 83 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 83 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 83 G C 0.906 175.786 174.900 -0.033 0.000 1.189 83 G CA 1.799 46.871 45.100 -0.046 0.000 0.777 83 G HN 0.439 nan 8.290 nan 0.000 0.602 84 D N 0.401 120.789 120.400 -0.022 0.000 2.104 84 D HA -0.091 4.549 4.640 0.000 0.000 0.194 84 D C 2.467 178.781 176.300 0.023 0.000 0.994 84 D CA 0.774 54.772 54.000 -0.005 0.000 0.830 84 D CB -0.330 40.469 40.800 -0.002 0.000 0.959 84 D HN 0.358 nan 8.370 nan 0.000 0.452 85 L N 0.150 121.395 121.223 0.037 0.000 2.217 85 L HA -0.080 4.260 4.340 0.000 0.000 0.211 85 L C 2.412 179.401 176.870 0.199 0.000 1.107 85 L CA 0.597 55.516 54.840 0.132 0.000 0.783 85 L CB -0.317 41.818 42.059 0.128 0.000 0.919 85 L HN 0.088 nan 8.230 nan 0.000 0.442 86 S N 0.116 115.839 115.700 0.038 0.000 2.356 86 S HA -0.243 4.227 4.470 0.000 0.000 0.223 86 S C 1.887 176.507 174.600 0.034 0.000 1.032 86 S CA 1.647 59.840 58.200 -0.012 0.000 1.005 86 S CB -0.059 63.089 63.200 -0.087 0.000 0.867 86 S HN 0.395 nan 8.310 nan 0.000 0.449 87 E N 0.829 121.046 120.200 0.028 0.000 2.086 87 E HA -0.207 4.143 4.350 0.000 0.000 0.205 87 E C 1.911 178.573 176.600 0.103 0.000 1.027 87 E CA 1.785 58.218 56.400 0.054 0.000 0.830 87 E CB -0.730 28.965 29.700 -0.007 0.000 0.751 87 E HN 0.508 nan 8.360 nan 0.000 0.456 88 L N -0.617 120.647 121.223 0.068 0.000 2.056 88 L HA -0.146 4.194 4.340 0.000 0.000 0.207 88 L C 2.033 178.886 176.870 -0.028 0.000 1.078 88 L CA 2.078 56.919 54.840 0.003 0.000 0.749 88 L CB -0.336 41.665 42.059 -0.096 0.000 0.901 88 L HN 0.265 nan 8.230 nan 0.000 0.433 89 H N -1.555 117.529 119.070 0.024 0.000 2.355 89 H HA 0.181 4.737 4.556 -0.000 0.000 0.303 89 H C 1.999 177.313 175.328 -0.023 0.000 1.061 89 H CA 1.247 57.315 56.048 0.033 0.000 1.368 89 H CB -0.131 29.731 29.762 0.167 0.000 1.412 89 H HN 0.434 nan 8.280 nan 0.000 0.523 90 A N -0.515 122.321 122.820 0.027 0.000 1.956 90 A HA 0.053 4.373 4.320 0.000 0.000 0.212 90 A C 1.829 179.383 177.584 -0.049 0.000 1.188 90 A CA 0.451 52.269 52.037 -0.366 0.000 0.675 90 A CB -0.357 18.171 19.000 -0.787 0.000 0.845 90 A HN 0.353 nan 8.150 nan 0.000 0.455 91 F N 0.254 120.164 119.950 -0.067 0.000 2.202 91 F HA 0.177 4.704 4.527 -0.000 0.000 0.279 91 F C 2.153 177.959 175.800 0.011 0.000 1.077 91 F CA 1.650 59.650 58.000 0.000 0.000 1.193 91 F CB -0.202 38.794 39.000 -0.007 0.000 1.090 91 F HN 0.079 nan 8.300 nan 0.000 0.516 92 K N 0.058 120.603 120.400 0.241 0.000 2.009 92 K HA -0.191 4.129 4.320 0.000 0.000 0.210 92 K C 1.957 178.532 176.600 -0.042 0.000 1.049 92 K CA 2.240 58.580 56.287 0.087 0.000 0.929 92 K CB -0.202 32.370 32.500 0.120 0.000 0.714 92 K HN 0.345 nan 8.250 nan 0.000 0.440 93 M N -0.702 118.879 119.600 -0.032 0.000 2.510 93 M HA 0.087 4.567 4.480 0.000 0.000 0.256 93 M C 0.074 176.373 176.300 -0.000 0.000 1.132 93 M CA 0.203 55.477 55.300 -0.044 0.000 1.105 93 M CB 0.584 33.130 32.600 -0.090 0.000 1.375 93 M HN 0.012 nan 8.290 nan 0.000 0.477 94 R N 0.521 121.030 120.500 0.014 0.000 3.423 94 R HA -0.094 4.246 4.340 0.000 0.000 0.271 94 R C -1.221 175.152 176.300 0.121 0.000 1.093 94 R CA 0.127 56.280 56.100 0.088 0.000 0.730 94 R CB -2.633 27.677 30.300 0.017 0.000 1.190 94 R HN 0.163 nan 8.270 nan 0.000 0.437 95 V N 1.192 121.104 119.914 -0.003 0.000 2.521 95 V HA 0.034 4.154 4.120 0.000 0.000 0.286 95 V C 1.056 177.026 176.094 -0.206 0.000 1.034 95 V CA -0.124 61.956 62.300 -0.366 0.000 1.045 95 V CB 1.106 32.555 31.823 -0.622 0.000 0.974 95 V HN 0.256 nan 8.190 nan 0.000 0.480 96 D N 7.118 127.442 120.400 -0.126 0.000 2.458 96 D HA 0.061 4.701 4.640 0.000 0.000 0.243 96 D C -1.506 174.598 176.300 -0.327 0.000 1.146 96 D CA -1.554 52.361 54.000 -0.142 0.000 0.877 96 D CB 1.868 42.663 40.800 -0.009 0.000 1.176 96 D HN 0.227 nan 8.370 nan 0.000 0.461 97 P HA -0.176 nan 4.420 nan 0.000 0.216 97 P C 1.469 178.666 177.300 -0.172 0.000 1.150 97 P CA 1.544 64.510 63.100 -0.223 0.000 0.837 97 P CB -0.031 31.607 31.700 -0.105 0.000 0.786 98 S N -0.907 114.713 115.700 -0.132 0.000 2.420 98 S HA -0.231 4.239 4.470 0.000 0.000 0.237 98 S C 1.877 176.422 174.600 -0.091 0.000 1.023 98 S CA 1.406 59.559 58.200 -0.078 0.000 0.991 98 S CB -1.337 61.830 63.200 -0.054 0.000 0.792 98 S HN 0.123 nan 8.310 nan 0.000 0.488 99 N N 0.941 119.537 118.700 -0.173 0.000 2.216 99 N HA 0.019 4.759 4.740 0.000 0.000 0.183 99 N C 1.250 176.712 175.510 -0.081 0.000 1.017 99 N CA 1.225 54.183 53.050 -0.153 0.000 0.861 99 N CB -0.553 37.806 38.487 -0.213 0.000 0.986 99 N HN 0.433 nan 8.380 nan 0.000 0.428 100 F N 2.245 122.174 119.950 -0.034 0.000 2.161 100 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 100 F C 2.185 177.958 175.800 -0.046 0.000 1.089 100 F CA 0.912 58.881 58.000 -0.052 0.000 1.282 100 F CB -0.541 38.423 39.000 -0.060 0.000 1.010 100 F HN 0.064 nan 8.300 nan 0.000 0.485 101 K N 0.055 120.527 120.400 0.119 0.000 2.148 101 K HA -0.076 4.244 4.320 0.000 0.000 0.204 101 K C 2.048 178.653 176.600 0.009 0.000 1.050 101 K CA 1.409 57.731 56.287 0.059 0.000 0.942 101 K CB -0.371 32.145 32.500 0.027 0.000 0.724 101 K HN 0.271 nan 8.250 nan 0.000 0.446 102 I N 1.191 121.720 120.570 -0.069 0.000 2.163 102 I HA -0.254 3.916 4.170 0.000 0.000 0.240 102 I C 2.380 178.442 176.117 -0.093 0.000 1.081 102 I CA 0.764 61.926 61.300 -0.230 0.000 1.353 102 I CB -0.246 37.530 38.000 -0.375 0.000 1.054 102 I HN 0.061 nan 8.210 nan 0.000 0.407 103 L N 0.333 121.558 121.223 0.004 0.000 2.083 103 L HA -0.175 4.165 4.340 0.000 0.000 0.209 103 L C 2.550 179.450 176.870 0.049 0.000 1.083 103 L CA 1.774 56.646 54.840 0.053 0.000 0.752 103 L CB -0.558 41.568 42.059 0.112 0.000 0.899 103 L HN 0.085 nan 8.230 nan 0.000 0.433 104 S N -1.146 114.591 115.700 0.061 0.000 2.351 104 S HA -0.304 4.166 4.470 0.000 0.000 0.220 104 S C 1.891 176.540 174.600 0.080 0.000 1.035 104 S CA 1.493 59.730 58.200 0.062 0.000 1.031 104 S CB -0.657 62.585 63.200 0.070 0.000 0.928 104 S HN 0.784 nan 8.310 nan 0.000 0.433 105 H N 0.912 119.995 119.070 0.021 0.000 2.267 105 H HA -0.189 4.367 4.556 0.000 0.000 0.291 105 H C 2.202 177.549 175.328 0.031 0.000 1.094 105 H CA 2.115 58.182 56.048 0.032 0.000 1.227 105 H CB -0.986 28.783 29.762 0.010 0.000 1.351 105 H HN 0.406 nan 8.280 nan 0.000 0.483 106 C N 0.110 119.324 119.300 -0.143 0.000 2.411 106 C HA -0.110 4.350 4.460 0.000 0.000 0.279 106 C C 3.026 177.947 174.990 -0.115 0.000 1.288 106 C CA 1.070 60.009 59.018 -0.133 0.000 1.764 106 C CB -1.153 26.606 27.740 0.032 0.000 1.974 106 C HN 0.596 nan 8.230 nan 0.000 0.498 107 I N 0.480 121.011 120.570 -0.065 0.000 2.286 107 I HA -0.168 4.002 4.170 0.000 0.000 0.245 107 I C 2.299 178.340 176.117 -0.126 0.000 1.104 107 I CA 1.448 62.721 61.300 -0.045 0.000 1.397 107 I CB -0.378 37.630 38.000 0.014 0.000 1.072 107 I HN 0.331 nan 8.210 nan 0.000 0.417 108 L N -0.234 120.891 121.223 -0.164 0.000 2.141 108 L HA -0.141 4.199 4.340 0.000 0.000 0.209 108 L C 2.560 179.132 176.870 -0.496 0.000 1.094 108 L CA 0.708 55.347 54.840 -0.336 0.000 0.763 108 L CB -0.653 41.319 42.059 -0.146 0.000 0.908 108 L HN 0.073 nan 8.230 nan 0.000 0.437 109 V N -0.466 119.231 119.914 -0.362 0.000 2.295 109 V HA -0.232 3.888 4.120 0.000 0.000 0.246 109 V C 2.455 178.416 176.094 -0.223 0.000 1.049 109 V CA 1.532 63.656 62.300 -0.293 0.000 1.024 109 V CB -0.166 31.482 31.823 -0.291 0.000 0.648 109 V HN 0.181 nan 8.190 nan 0.000 0.447 110 V N -0.405 119.406 119.914 -0.170 0.000 2.407 110 V HA -0.207 3.913 4.120 0.000 0.000 0.248 110 V C 2.402 178.440 176.094 -0.094 0.000 1.055 110 V CA 1.775 64.015 62.300 -0.099 0.000 1.049 110 V CB -0.342 31.456 31.823 -0.042 0.000 0.662 110 V HN 0.402 nan 8.190 nan 0.000 0.455 111 V N 0.241 120.058 119.914 -0.161 0.000 2.343 111 V HA -0.243 3.877 4.120 0.000 0.000 0.247 111 V C 2.696 178.657 176.094 -0.222 0.000 1.051 111 V CA 1.957 64.181 62.300 -0.127 0.000 1.036 111 V CB -1.047 30.620 31.823 -0.259 0.000 0.654 111 V HN 0.560 nan 8.190 nan 0.000 0.451 112 A N -0.116 122.376 122.820 -0.546 0.000 1.877 112 A HA -0.281 4.039 4.320 0.000 0.000 0.216 112 A C 2.368 179.910 177.584 -0.071 0.000 1.186 112 A CA 2.257 54.101 52.037 -0.321 0.000 0.620 112 A CB -0.523 18.329 19.000 -0.247 0.000 0.822 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 K N -0.901 119.439 120.400 -0.100 0.000 2.097 113 K HA -0.102 4.218 4.320 0.000 0.000 0.206 113 K C 2.010 178.549 176.600 -0.103 0.000 1.049 113 K CA 1.739 57.984 56.287 -0.070 0.000 0.933 113 K CB -0.230 32.227 32.500 -0.072 0.000 0.717 113 K HN 0.542 nan 8.250 nan 0.000 0.442 114 M N -0.701 118.821 119.600 -0.129 0.000 2.248 114 M HA 0.015 4.495 4.480 0.000 0.000 0.265 114 M C 0.237 176.162 176.300 -0.625 0.000 1.079 114 M CA 1.094 56.176 55.300 -0.364 0.000 1.150 114 M CB 0.344 32.726 32.600 -0.362 0.000 1.366 114 M HN -0.039 nan 8.290 nan 0.000 0.433 115 F N 0.008 119.946 119.950 -0.019 0.000 2.627 115 F HA 0.301 4.828 4.527 0.000 0.000 0.329 115 F C -1.717 174.130 175.800 0.078 0.000 1.378 115 F CA -2.001 56.013 58.000 0.024 0.000 1.134 115 F CB -0.232 38.788 39.000 0.032 0.000 1.229 115 F HN -0.064 nan 8.300 nan 0.000 0.537 116 P HA -0.242 nan 4.420 nan 0.000 0.216 116 P C 1.464 178.864 177.300 0.167 0.000 1.150 116 P CA 1.581 64.769 63.100 0.148 0.000 0.837 116 P CB 0.233 31.974 31.700 0.068 0.000 0.786 117 K N 0.574 121.059 120.400 0.141 0.000 2.167 117 K HA -0.058 4.262 4.320 0.000 0.000 0.203 117 K C 1.605 178.286 176.600 0.135 0.000 1.052 117 K CA 1.352 57.709 56.287 0.118 0.000 0.956 117 K CB -0.993 31.557 32.500 0.084 0.000 0.735 117 K HN 0.084 nan 8.250 nan 0.000 0.451 118 E N 0.489 120.804 120.200 0.193 0.000 2.230 118 E HA 0.072 4.422 4.350 0.000 0.000 0.192 118 E C 0.175 176.888 176.600 0.189 0.000 0.987 118 E CA 0.162 56.660 56.400 0.164 0.000 0.841 118 E CB -0.288 29.503 29.700 0.151 0.000 0.783 118 E HN 0.287 nan 8.360 nan 0.000 0.481 119 F N 2.116 122.122 119.950 0.095 0.000 2.662 119 F HA 0.057 4.584 4.527 -0.000 0.000 0.365 119 F C 0.503 176.349 175.800 0.077 0.000 1.222 119 F CA 0.040 58.084 58.000 0.073 0.000 1.315 119 F CB -0.082 38.957 39.000 0.064 0.000 1.711 119 F HN -0.213 nan 8.300 nan 0.000 0.651 120 T N 3.036 117.507 114.554 -0.138 0.000 2.860 120 T HA 0.110 4.460 4.350 0.000 0.000 0.299 120 T C -1.208 173.353 174.700 -0.232 0.000 1.045 120 T CA -1.478 60.549 62.100 -0.121 0.000 1.071 120 T CB 1.386 70.217 68.868 -0.061 0.000 0.985 120 T HN 0.189 nan 8.240 nan 0.000 0.537 121 P HA -0.078 nan 4.420 nan 0.000 0.217 121 P C 0.917 178.148 177.300 -0.114 0.000 1.148 121 P CA 0.944 63.985 63.100 -0.100 0.000 0.828 121 P CB 0.161 31.829 31.700 -0.054 0.000 0.783 122 D N -0.874 119.470 120.400 -0.094 0.000 2.097 122 D HA -0.137 4.503 4.640 0.000 0.000 0.195 122 D C 1.989 178.242 176.300 -0.079 0.000 0.989 122 D CA 1.411 55.369 54.000 -0.070 0.000 0.827 122 D CB -0.649 40.123 40.800 -0.046 0.000 0.966 122 D HN -0.056 nan 8.370 nan 0.000 0.456 123 A N -0.510 122.236 122.820 -0.123 0.000 1.892 123 A HA -0.286 4.034 4.320 0.000 0.000 0.218 123 A C 2.135 179.635 177.584 -0.139 0.000 1.188 123 A CA 2.167 54.129 52.037 -0.126 0.000 0.631 123 A CB -1.287 17.623 19.000 -0.150 0.000 0.822 123 A HN 0.593 nan 8.150 nan 0.000 0.447 124 H N -1.122 117.635 119.070 -0.523 0.000 2.319 124 H HA -0.111 4.445 4.556 0.000 0.000 0.299 124 H C 2.008 177.296 175.328 -0.066 0.000 1.092 124 H CA 1.452 57.240 56.048 -0.433 0.000 1.302 124 H CB 0.085 29.535 29.762 -0.520 0.000 1.373 124 H HN 0.235 nan 8.280 nan 0.000 0.497 125 V N -0.177 119.759 119.914 0.037 0.000 2.307 125 V HA -0.228 3.892 4.120 0.000 0.000 0.245 125 V C 2.433 178.569 176.094 0.070 0.000 1.045 125 V CA 1.969 64.274 62.300 0.010 0.000 1.024 125 V CB -0.267 31.533 31.823 -0.038 0.000 0.651 125 V HN 0.446 nan 8.190 nan 0.000 0.449 126 S N -0.206 115.531 115.700 0.061 0.000 2.371 126 S HA -0.108 4.362 4.470 0.000 0.000 0.224 126 S C 1.837 176.526 174.600 0.148 0.000 1.029 126 S CA 1.215 59.462 58.200 0.079 0.000 0.978 126 S CB -0.330 62.891 63.200 0.035 0.000 0.833 126 S HN 0.389 nan 8.310 nan 0.000 0.466 127 L N 2.287 123.619 121.223 0.181 0.000 2.017 127 L HA -0.133 4.207 4.340 0.000 0.000 0.208 127 L C 1.992 179.049 176.870 0.311 0.000 1.073 127 L CA 1.947 56.949 54.840 0.270 0.000 0.745 127 L CB -0.740 41.522 42.059 0.340 0.000 0.894 127 L HN 0.204 nan 8.230 nan 0.000 0.432 128 D N -0.890 119.689 120.400 0.298 0.000 2.104 128 D HA -0.229 4.411 4.640 0.000 0.000 0.194 128 D C 2.141 178.539 176.300 0.163 0.000 0.994 128 D CA 1.531 55.681 54.000 0.250 0.000 0.830 128 D CB 0.042 41.010 40.800 0.280 0.000 0.959 128 D HN 0.265 nan 8.370 nan 0.000 0.452 129 K N -0.840 119.648 120.400 0.147 0.000 2.063 129 K HA -0.157 4.163 4.320 0.000 0.000 0.208 129 K C 2.123 178.790 176.600 0.112 0.000 1.048 129 K CA 1.158 57.508 56.287 0.105 0.000 0.928 129 K CB -0.396 32.159 32.500 0.092 0.000 0.713 129 K HN 0.245 nan 8.250 nan 0.000 0.442 130 F N 1.810 121.767 119.950 0.012 0.000 2.113 130 F HA -0.129 4.398 4.527 0.000 0.000 0.297 130 F C 1.755 177.533 175.800 -0.037 0.000 1.103 130 F CA 1.257 59.244 58.000 -0.021 0.000 1.248 130 F CB -0.312 38.671 39.000 -0.028 0.000 0.999 130 F HN -0.126 nan 8.300 nan 0.000 0.475 131 L N 0.148 121.324 121.223 -0.080 0.000 2.191 131 L HA -0.159 4.181 4.340 0.000 0.000 0.212 131 L C 2.719 179.472 176.870 -0.195 0.000 1.103 131 L CA 0.956 55.664 54.840 -0.219 0.000 0.769 131 L CB -1.103 40.956 42.059 -0.000 0.000 0.908 131 L HN 0.318 nan 8.230 nan 0.000 0.438 132 A N -0.931 121.832 122.820 -0.096 0.000 1.968 132 A HA -0.126 4.194 4.320 0.000 0.000 0.217 132 A C 2.474 179.975 177.584 -0.138 0.000 1.169 132 A CA 1.706 53.698 52.037 -0.075 0.000 0.638 132 A CB -0.336 18.657 19.000 -0.011 0.000 0.812 132 A HN 0.340 nan 8.150 nan 0.000 0.446 133 S N -0.629 114.957 115.700 -0.190 0.000 2.436 133 S HA -0.038 4.432 4.470 0.000 0.000 0.228 133 S C 1.805 176.232 174.600 -0.288 0.000 1.014 133 S CA 1.063 59.152 58.200 -0.186 0.000 0.950 133 S CB -0.132 62.993 63.200 -0.126 0.000 0.784 133 S HN 0.329 nan 8.310 nan 0.000 0.504 134 V N 2.074 121.719 119.914 -0.449 0.000 2.283 134 V HA -0.139 3.981 4.120 0.000 0.000 0.243 134 V C 2.700 178.517 176.094 -0.460 0.000 1.039 134 V CA 1.605 63.600 62.300 -0.507 0.000 1.016 134 V CB -1.247 30.176 31.823 -0.666 0.000 0.650 134 V HN 0.505 nan 8.190 nan 0.000 0.449 135 A N -0.093 122.480 122.820 -0.411 0.000 1.915 135 A HA -0.309 4.011 4.320 0.000 0.000 0.220 135 A C 2.209 179.624 177.584 -0.283 0.000 1.198 135 A CA 2.631 54.425 52.037 -0.405 0.000 0.647 135 A CB -0.788 18.145 19.000 -0.111 0.000 0.825 135 A HN 0.478 nan 8.150 nan 0.000 0.456 136 L N -0.845 120.281 121.223 -0.162 0.000 2.141 136 L HA -0.020 4.320 4.340 0.000 0.000 0.209 136 L C 2.703 179.501 176.870 -0.120 0.000 1.094 136 L CA 1.917 56.709 54.840 -0.081 0.000 0.763 136 L CB -0.460 41.567 42.059 -0.053 0.000 0.908 136 L HN 0.371 nan 8.230 nan 0.000 0.437 137 A N -0.940 121.762 122.820 -0.196 0.000 1.898 137 A HA -0.143 4.177 4.320 0.000 0.000 0.216 137 A C 2.066 179.515 177.584 -0.225 0.000 1.181 137 A CA 1.526 53.450 52.037 -0.187 0.000 0.620 137 A CB -0.792 18.082 19.000 -0.210 0.000 0.819 137 A HN 0.358 nan 8.150 nan 0.000 0.442 138 L N -0.516 120.478 121.223 -0.382 0.000 2.191 138 L HA -0.049 4.291 4.340 0.000 0.000 0.212 138 L C 2.661 179.336 176.870 -0.325 0.000 1.103 138 L CA 1.606 56.148 54.840 -0.497 0.000 0.769 138 L CB -1.005 40.393 42.059 -1.102 0.000 0.908 138 L HN 0.420 nan 8.230 nan 0.000 0.438 139 A N -1.783 120.941 122.820 -0.161 0.000 2.169 139 A HA -0.029 4.291 4.320 0.000 0.000 0.212 139 A C 1.999 179.575 177.584 -0.012 0.000 1.153 139 A CA 0.245 52.294 52.037 0.021 0.000 0.756 139 A CB -0.208 18.995 19.000 0.338 0.000 0.813 139 A HN 0.309 nan 8.150 nan 0.000 0.471 140 E N 0.706 120.877 120.200 -0.048 0.000 2.114 140 E HA -0.192 4.158 4.350 0.000 0.000 0.199 140 E C 1.096 177.707 176.600 0.019 0.000 1.008 140 E CA 0.966 57.362 56.400 -0.006 0.000 0.810 140 E CB -0.181 29.497 29.700 -0.037 0.000 0.739 140 E HN 0.437 nan 8.360 nan 0.000 0.456 141 R N 0.045 120.528 120.500 -0.029 0.000 2.391 141 R HA 0.061 4.401 4.340 0.000 0.000 0.249 141 R C 1.370 177.767 176.300 0.162 0.000 0.957 141 R CA -0.085 56.045 56.100 0.050 0.000 1.093 141 R CB -0.263 30.060 30.300 0.038 0.000 1.156 141 R HN 0.276 nan 8.270 nan 0.000 0.526 142 Y N 1.499 121.893 120.300 0.156 0.000 2.242 142 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 142 Y C 1.282 177.259 175.900 0.128 0.000 1.137 142 Y CA 0.944 59.123 58.100 0.131 0.000 1.181 142 Y CB 0.238 38.749 38.460 0.084 0.000 0.989 142 Y HN 0.128 nan 8.280 nan 0.000 0.527 143 R N 0.000 120.669 120.500 0.281 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 56.208 56.100 0.180 0.000 0.921 143 R CB 0.000 30.382 30.300 0.136 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535