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 1cqd_1_D DATA FIRST_RESID 3 DATA SEQUENCE LPDSIDWREN GAVVPVKNQG GcGSCWAFST VAAVEGINQI VTGDLISLSE DATA SEQUENCE QQLVDcTTAN HGcRGGWMNP AFQFIVNNGG INSEETYPYR GQDGIcNSTV DATA SEQUENCE NAPVVSIDSY ENVPSHNEQS LQKAVANQPV SVTMDAAGRD FQLYRSGIFT DATA SEQUENCE GScNISANHA LTVVGYGTEN DKDFWIVKNS WGKNWGESGY IRAERNIENP DATA SEQUENCE DGKcGITRFA SYPVKK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.910 176.870 0.067 0.000 1.165 3 L CA 0.000 54.877 54.840 0.062 0.000 0.813 3 L CB 0.000 42.093 42.059 0.056 0.000 0.961 4 P HA 0.178 nan 4.420 nan 0.000 0.269 4 P C -0.022 177.337 177.300 0.100 0.000 1.215 4 P CA -0.345 62.777 63.100 0.037 0.000 0.780 4 P CB 0.835 32.507 31.700 -0.048 0.000 0.898 5 D N -0.830 119.586 120.400 0.026 0.000 2.219 5 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 5 D C 0.578 176.917 176.300 0.064 0.000 0.970 5 D CA 1.185 55.205 54.000 0.033 0.000 0.851 5 D CB 0.089 40.872 40.800 -0.028 0.000 0.943 5 D HN 0.478 nan 8.370 nan 0.000 0.488 6 S N -1.193 114.444 115.700 -0.104 0.000 2.565 6 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 6 S C -1.034 173.207 174.600 -0.599 0.000 1.153 6 S CA -0.992 56.983 58.200 -0.374 0.000 0.835 6 S CB 2.119 65.170 63.200 -0.248 0.000 1.122 6 S HN 0.035 nan 8.310 nan 0.000 0.462 7 I N 1.008 121.068 120.570 -0.851 0.000 2.787 7 I HA 0.542 4.712 4.170 -0.000 0.000 0.294 7 I C -2.303 173.474 176.117 -0.567 0.000 1.365 7 I CA -0.230 60.630 61.300 -0.734 0.000 1.029 7 I CB 2.136 39.615 38.000 -0.868 0.000 1.313 7 I HN 0.862 nan 8.210 nan 0.000 0.431 8 D N 5.615 125.720 120.400 -0.492 0.000 2.402 8 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 8 D C -0.050 176.094 176.300 -0.260 0.000 1.294 8 D CA -0.240 53.593 54.000 -0.278 0.000 0.948 8 D CB 0.751 41.455 40.800 -0.160 0.000 1.202 8 D HN 0.530 nan 8.370 nan 0.000 0.561 9 W N 2.384 123.678 121.300 -0.011 0.000 2.468 9 W HA -0.019 4.640 4.660 -0.000 0.000 0.262 9 W C 2.172 178.702 176.519 0.018 0.000 1.241 9 W CA 0.021 57.373 57.345 0.012 0.000 1.232 9 W CB 0.302 29.787 29.460 0.042 0.000 1.124 9 W HN 0.274 nan 8.180 nan 0.000 0.597 10 R N 0.185 120.792 120.500 0.178 0.000 2.075 10 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 10 R C 1.778 178.119 176.300 0.067 0.000 1.126 10 R CA 1.463 57.630 56.100 0.112 0.000 0.963 10 R CB -0.415 29.892 30.300 0.011 0.000 0.858 10 R HN 0.267 nan 8.270 nan 0.000 0.435 11 E N 0.403 120.609 120.200 0.011 0.000 2.208 11 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 11 E C 1.076 177.683 176.600 0.011 0.000 0.988 11 E CA 0.844 57.237 56.400 -0.012 0.000 0.828 11 E CB 0.008 29.671 29.700 -0.062 0.000 0.763 11 E HN 0.439 nan 8.360 nan 0.000 0.478 12 N N -0.302 118.421 118.700 0.039 0.000 2.521 12 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 12 N C 0.695 176.304 175.510 0.164 0.000 1.146 12 N CA 0.224 53.334 53.050 0.099 0.000 0.893 12 N CB 0.572 39.149 38.487 0.151 0.000 0.975 12 N HN 0.147 nan 8.380 nan 0.000 0.451 13 G N 0.714 109.599 108.800 0.141 0.000 2.176 13 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 13 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 13 G C 0.486 175.470 174.900 0.139 0.000 1.024 13 G CA 0.237 45.411 45.100 0.122 0.000 0.755 13 G HN 0.460 nan 8.290 nan 0.000 0.507 14 A N -0.920 122.018 122.820 0.196 0.000 2.500 14 A HA 0.702 5.022 4.320 -0.000 0.000 0.267 14 A C 0.522 178.177 177.584 0.119 0.000 1.290 14 A CA 0.713 52.832 52.037 0.136 0.000 0.928 14 A CB 0.727 19.793 19.000 0.110 0.000 1.066 14 A HN 1.068 nan 8.150 nan 0.000 0.516 15 V N 0.971 120.973 119.914 0.147 0.000 2.577 15 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 15 V C 0.107 176.281 176.094 0.133 0.000 1.042 15 V CA -0.790 61.601 62.300 0.153 0.000 0.872 15 V CB 1.549 33.506 31.823 0.223 0.000 0.998 15 V HN 0.355 nan 8.190 nan 0.000 0.423 16 V N 3.120 123.100 119.914 0.110 0.000 2.904 16 V HA 0.661 4.781 4.120 -0.000 0.000 0.305 16 V C -2.245 173.918 176.094 0.116 0.000 1.067 16 V CA -2.154 60.203 62.300 0.094 0.000 1.044 16 V CB 0.654 32.515 31.823 0.063 0.000 1.050 16 V HN 0.724 nan 8.190 nan 0.000 0.475 17 P HA 0.057 nan 4.420 nan 0.000 0.267 17 P C -0.231 177.123 177.300 0.091 0.000 1.195 17 P CA 0.012 63.181 63.100 0.115 0.000 0.773 17 P CB 0.149 31.903 31.700 0.089 0.000 0.837 18 V N 3.001 122.964 119.914 0.081 0.000 2.673 18 V HA -0.030 4.090 4.120 -0.000 0.000 0.303 18 V C 0.933 177.034 176.094 0.011 0.000 1.046 18 V CA 0.781 63.077 62.300 -0.008 0.000 1.126 18 V CB -0.235 31.555 31.823 -0.054 0.000 0.934 18 V HN 0.498 nan 8.190 nan 0.000 0.487 19 K N 3.202 123.596 120.400 -0.010 0.000 2.280 19 K HA 0.490 4.810 4.320 -0.000 0.000 0.234 19 K C -0.434 176.091 176.600 -0.124 0.000 1.028 19 K CA -0.993 55.301 56.287 0.013 0.000 0.882 19 K CB 0.941 33.547 32.500 0.176 0.000 1.194 19 K HN 0.541 nan 8.250 nan 0.000 0.458 20 N N 1.664 120.281 118.700 -0.139 0.000 2.461 20 N HA 0.017 4.757 4.740 -0.000 0.000 0.284 20 N C 0.043 175.345 175.510 -0.346 0.000 1.049 20 N CA -0.234 52.690 53.050 -0.210 0.000 0.889 20 N CB 1.560 40.027 38.487 -0.033 0.000 1.365 20 N HN 0.669 nan 8.380 nan 0.000 0.499 21 Q N 2.563 121.950 119.800 -0.687 0.000 2.436 21 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 21 Q C 0.942 177.001 176.000 0.097 0.000 0.965 21 Q CA 0.732 56.202 55.803 -0.554 0.000 0.910 21 Q CB -0.041 28.288 28.738 -0.682 0.000 0.980 21 Q HN 0.702 nan 8.270 nan 0.000 0.491 22 G N 0.677 109.489 108.800 0.020 0.000 2.552 22 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G C 0.460 175.358 174.900 -0.004 0.000 1.234 22 G CA -0.223 44.904 45.100 0.045 0.000 0.944 22 G HN 0.683 nan 8.290 nan 0.000 0.568 23 G N -0.570 108.230 108.800 -0.001 0.000 3.379 23 G HA2 0.392 4.352 3.960 -0.000 0.000 0.253 23 G HA3 0.392 4.352 3.960 -0.000 0.000 0.253 23 G C 0.519 175.421 174.900 0.004 0.000 1.262 23 G CA 1.311 46.395 45.100 -0.026 0.000 0.959 23 G HN 1.506 nan 8.290 nan 0.000 0.524 24 c N 0.640 119.271 118.600 0.052 0.000 2.351 24 c HA 0.716 5.285 4.570 -0.000 0.000 0.326 24 c C 1.269 175.415 174.090 0.094 0.000 1.272 24 c CA -0.440 55.938 56.329 0.082 0.000 1.650 24 c CB 0.512 43.099 42.510 0.128 0.000 2.257 24 c HN 0.292 nan 8.230 nan 0.000 0.505 25 G N 4.351 113.205 108.800 0.090 0.000 3.102 25 G HA2 0.295 4.255 3.960 -0.000 0.000 0.264 25 G HA3 0.295 4.255 3.960 -0.000 0.000 0.264 25 G C 0.717 175.699 174.900 0.136 0.000 0.788 25 G CA 0.344 45.510 45.100 0.110 0.000 2.029 25 G HN 1.210 nan 8.290 nan 0.000 0.608 26 S N -0.956 114.755 115.700 0.019 0.000 2.651 26 S HA -0.003 4.467 4.470 -0.000 0.000 0.246 26 S C 1.983 176.350 174.600 -0.388 0.000 1.039 26 S CA 0.102 58.101 58.200 -0.335 0.000 1.013 26 S CB -0.814 62.281 63.200 -0.175 0.000 0.861 26 S HN 0.754 nan 8.310 nan 0.000 0.485 27 C N 1.049 120.240 119.300 -0.181 0.000 2.403 27 C HA -0.089 4.370 4.460 -0.000 0.000 0.277 27 C C 2.682 177.536 174.990 -0.227 0.000 1.248 27 C CA 0.719 59.607 59.018 -0.217 0.000 1.762 27 C CB -2.039 25.491 27.740 -0.348 0.000 2.014 27 C HN 0.889 nan 8.230 nan 0.000 0.486 28 W N 2.378 123.579 121.300 -0.165 0.000 2.342 28 W HA -0.010 4.650 4.660 -0.000 0.000 0.297 28 W C 2.245 178.656 176.519 -0.180 0.000 1.213 28 W CA 1.343 58.565 57.345 -0.206 0.000 1.251 28 W CB -1.514 27.809 29.460 -0.229 0.000 1.136 28 W HN 0.484 nan 8.180 nan 0.000 0.526 29 A N 0.844 123.098 122.820 -0.944 0.000 1.898 29 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 29 A C 1.867 179.124 177.584 -0.544 0.000 1.181 29 A CA 1.384 52.875 52.037 -0.911 0.000 0.620 29 A CB -1.357 16.817 19.000 -1.376 0.000 0.819 29 A HN 0.216 nan 8.150 nan 0.000 0.442 30 F N 0.086 119.744 119.950 -0.486 0.000 2.186 30 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 30 F C 2.958 178.606 175.800 -0.253 0.000 1.090 30 F CA 1.490 59.277 58.000 -0.355 0.000 1.307 30 F CB -0.285 38.498 39.000 -0.362 0.000 1.019 30 F HN 0.290 nan 8.300 nan 0.000 0.489 31 S N -0.697 114.961 115.700 -0.070 0.000 2.368 31 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 31 S C 2.121 176.687 174.600 -0.057 0.000 1.029 31 S CA 2.032 60.193 58.200 -0.064 0.000 0.988 31 S CB -0.579 62.572 63.200 -0.082 0.000 0.838 31 S HN 0.352 nan 8.310 nan 0.000 0.462 32 T N 1.741 116.197 114.554 -0.164 0.000 2.708 32 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 32 T C 1.856 176.512 174.700 -0.074 0.000 1.037 32 T CA 1.515 63.448 62.100 -0.278 0.000 1.146 32 T CB -0.584 67.999 68.868 -0.475 0.000 0.865 32 T HN 0.265 nan 8.240 nan 0.000 0.435 33 V N 1.699 121.533 119.914 -0.133 0.000 2.295 33 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 33 V C 2.891 178.970 176.094 -0.026 0.000 1.049 33 V CA 1.730 63.969 62.300 -0.102 0.000 1.024 33 V CB -1.214 30.471 31.823 -0.230 0.000 0.648 33 V HN 0.538 nan 8.190 nan 0.000 0.447 34 A N -0.042 122.769 122.820 -0.015 0.000 1.883 34 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 34 A C 2.427 180.046 177.584 0.057 0.000 1.186 34 A CA 2.313 54.367 52.037 0.029 0.000 0.624 34 A CB -0.848 18.175 19.000 0.039 0.000 0.822 34 A HN 0.591 nan 8.150 nan 0.000 0.444 35 A N -0.712 122.170 122.820 0.104 0.000 1.902 35 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 35 A C 2.233 179.884 177.584 0.111 0.000 1.181 35 A CA 1.817 53.940 52.037 0.144 0.000 0.623 35 A CB -0.899 18.288 19.000 0.311 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 V N 0.035 120.039 119.914 0.151 0.000 2.358 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 36 V C 2.353 178.467 176.094 0.033 0.000 1.047 36 V CA 2.197 64.560 62.300 0.104 0.000 1.035 36 V CB -0.874 31.025 31.823 0.127 0.000 0.658 36 V HN 0.633 nan 8.190 nan 0.000 0.452 37 E N 0.368 120.582 120.200 0.023 0.000 2.110 37 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 37 E C 2.303 178.894 176.600 -0.015 0.000 0.988 37 E CA 1.262 57.667 56.400 0.007 0.000 0.804 37 E CB -0.452 29.256 29.700 0.013 0.000 0.745 37 E HN 0.657 nan 8.360 nan 0.000 0.458 38 G N 1.250 110.029 108.800 -0.036 0.000 2.414 38 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 38 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 38 G C 1.567 176.354 174.900 -0.188 0.000 1.188 38 G CA 0.461 45.487 45.100 -0.124 0.000 0.783 38 G HN 0.166 nan 8.290 nan 0.000 0.537 39 I N 1.487 121.969 120.570 -0.147 0.000 2.361 39 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 39 I C 2.207 178.271 176.117 -0.087 0.000 1.133 39 I CA 1.283 62.499 61.300 -0.140 0.000 1.413 39 I CB -0.430 37.523 38.000 -0.079 0.000 1.073 39 I HN 0.223 nan 8.210 nan 0.000 0.424 40 N N -0.141 118.529 118.700 -0.050 0.000 2.142 40 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 40 N C 1.977 177.472 175.510 -0.026 0.000 1.023 40 N CA 1.453 54.487 53.050 -0.026 0.000 0.852 40 N CB -0.301 38.181 38.487 -0.008 0.000 0.998 40 N HN 0.377 nan 8.380 nan 0.000 0.424 41 Q N 0.381 120.162 119.800 -0.031 0.000 2.079 41 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 41 Q C 2.068 178.058 176.000 -0.017 0.000 0.974 41 Q CA 1.113 56.909 55.803 -0.012 0.000 0.840 41 Q CB -0.200 28.540 28.738 0.003 0.000 0.898 41 Q HN 0.551 nan 8.270 nan 0.000 0.430 42 I N -0.100 120.426 120.570 -0.073 0.000 2.286 42 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 42 I C 2.216 178.317 176.117 -0.027 0.000 1.115 42 I CA 0.726 61.982 61.300 -0.072 0.000 1.392 42 I CB -0.019 37.843 38.000 -0.230 0.000 1.065 42 I HN -0.005 nan 8.210 nan 0.000 0.418 43 V N -0.043 119.850 119.914 -0.034 0.000 2.599 43 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 43 V C 2.360 178.454 176.094 -0.001 0.000 1.046 43 V CA 2.114 64.405 62.300 -0.015 0.000 1.065 43 V CB -0.389 31.423 31.823 -0.019 0.000 0.703 43 V HN 0.602 nan 8.190 nan 0.000 0.464 44 T N -3.775 110.779 114.554 -0.001 0.000 2.990 44 T HA 0.346 4.696 4.350 -0.000 0.000 0.249 44 T C 1.614 176.322 174.700 0.014 0.000 1.039 44 T CA 1.229 63.333 62.100 0.007 0.000 1.036 44 T CB 0.993 69.865 68.868 0.005 0.000 0.994 44 T HN 0.860 nan 8.240 nan 0.000 0.489 45 G N 1.384 110.194 108.800 0.017 0.000 2.217 45 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 45 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 45 G C -0.386 174.530 174.900 0.026 0.000 0.990 45 G CA 0.075 45.191 45.100 0.027 0.000 0.627 45 G HN 0.598 nan 8.290 nan 0.000 0.522 46 D N 0.589 121.001 120.400 0.020 0.000 2.280 46 D HA 0.476 5.116 4.640 -0.000 0.000 0.243 46 D C -0.031 176.282 176.300 0.021 0.000 1.129 46 D CA -0.271 53.741 54.000 0.021 0.000 0.848 46 D CB 1.811 42.621 40.800 0.017 0.000 1.107 46 D HN 0.227 nan 8.370 nan 0.000 0.471 47 L N 4.339 125.578 121.223 0.028 0.000 2.259 47 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 47 L C -0.950 175.937 176.870 0.028 0.000 1.051 47 L CA -0.171 54.687 54.840 0.030 0.000 0.824 47 L CB 0.099 42.183 42.059 0.043 0.000 1.206 47 L HN 0.253 nan 8.230 nan 0.000 0.429 48 I N 3.267 123.850 120.570 0.022 0.000 2.433 48 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 48 I C 0.238 176.365 176.117 0.017 0.000 1.001 48 I CA -0.531 60.781 61.300 0.021 0.000 1.119 48 I CB 1.987 39.997 38.000 0.018 0.000 1.289 48 I HN 0.513 nan 8.210 nan 0.000 0.438 49 S N 6.534 122.245 115.700 0.017 0.000 2.505 49 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 49 S C -0.320 174.276 174.600 -0.006 0.000 1.274 49 S CA -0.436 57.769 58.200 0.007 0.000 1.053 49 S CB 0.091 63.300 63.200 0.015 0.000 0.919 49 S HN 0.391 nan 8.310 nan 0.000 0.490 50 L N 3.244 124.448 121.223 -0.032 0.000 2.365 50 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 50 L C 0.609 177.420 176.870 -0.098 0.000 1.033 50 L CA -0.886 53.926 54.840 -0.046 0.000 0.802 50 L CB 1.392 43.426 42.059 -0.042 0.000 1.267 50 L HN 0.546 nan 8.230 nan 0.000 0.457 51 S N -0.380 115.262 115.700 -0.096 0.000 2.465 51 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 51 S C 0.511 174.941 174.600 -0.284 0.000 1.201 51 S CA -0.441 57.669 58.200 -0.150 0.000 1.053 51 S CB 0.688 63.823 63.200 -0.107 0.000 0.953 51 S HN 0.615 nan 8.310 nan 0.000 0.488 52 E N 3.108 123.067 120.200 -0.403 0.000 2.190 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 52 E C 1.852 178.213 176.600 -0.398 0.000 0.978 52 E CA 0.427 56.469 56.400 -0.596 0.000 0.839 52 E CB -0.084 28.876 29.700 -1.233 0.000 0.787 52 E HN 0.667 nan 8.360 nan 0.000 0.473 53 Q N 0.942 120.625 119.800 -0.195 0.000 2.084 53 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 53 Q C 2.073 177.809 176.000 -0.440 0.000 0.978 53 Q CA 1.811 57.535 55.803 -0.132 0.000 0.844 53 Q CB -0.143 28.651 28.738 0.093 0.000 0.898 53 Q HN 0.341 nan 8.270 nan 0.000 0.426 54 Q N -0.641 118.647 119.800 -0.853 0.000 2.096 54 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 54 Q C 1.962 177.612 176.000 -0.584 0.000 0.982 54 Q CA 1.574 56.742 55.803 -1.059 0.000 0.850 54 Q CB -0.144 28.078 28.738 -0.859 0.000 0.901 54 Q HN 0.480 nan 8.270 nan 0.000 0.422 55 L N -0.421 120.546 121.223 -0.426 0.000 2.056 55 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 55 L C 2.425 179.196 176.870 -0.164 0.000 1.078 55 L CA 0.762 55.408 54.840 -0.322 0.000 0.749 55 L CB -0.459 41.469 42.059 -0.218 0.000 0.901 55 L HN 0.148 nan 8.230 nan 0.000 0.433 56 V N 0.000 119.791 119.914 -0.205 0.000 2.343 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 56 V C 2.025 178.120 176.094 0.001 0.000 1.051 56 V CA 1.974 64.263 62.300 -0.018 0.000 1.036 56 V CB -0.475 31.295 31.823 -0.087 0.000 0.654 56 V HN 0.448 nan 8.190 nan 0.000 0.451 57 D N -0.986 119.347 120.400 -0.111 0.000 2.194 57 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 57 D C 1.908 178.117 176.300 -0.152 0.000 0.964 57 D CA 1.369 55.322 54.000 -0.078 0.000 0.846 57 D CB -0.171 40.629 40.800 0.000 0.000 0.962 57 D HN 0.491 nan 8.370 nan 0.000 0.490 58 c N 0.076 118.466 118.600 -0.350 0.000 2.865 58 c HA 0.134 4.704 4.570 -0.000 0.000 0.280 58 c C 1.019 174.780 174.090 -0.549 0.000 1.255 58 c CA -0.247 55.768 56.329 -0.524 0.000 1.705 58 c CB -0.530 41.410 42.510 -0.950 0.000 2.080 58 c HN 0.115 nan 8.230 nan 0.000 0.591 59 T N 2.850 117.146 114.554 -0.431 0.000 3.182 59 T HA 0.083 4.432 4.350 -0.000 0.000 0.274 59 T C 1.483 176.070 174.700 -0.188 0.000 0.997 59 T CA 0.600 62.550 62.100 -0.251 0.000 1.082 59 T CB 0.172 68.954 68.868 -0.143 0.000 1.005 59 T HN 0.723 nan 8.240 nan 0.000 0.688 60 T N 0.210 114.680 114.554 -0.141 0.000 2.822 60 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 60 T C 2.161 176.754 174.700 -0.178 0.000 1.064 60 T CA 0.966 62.988 62.100 -0.130 0.000 1.131 60 T CB -0.206 68.621 68.868 -0.069 0.000 0.858 60 T HN 0.530 nan 8.240 nan 0.000 0.483 61 A N 1.324 124.040 122.820 -0.173 0.000 2.123 61 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 61 A C 1.294 178.699 177.584 -0.298 0.000 1.152 61 A CA 0.027 51.948 52.037 -0.192 0.000 0.728 61 A CB -0.273 18.654 19.000 -0.121 0.000 0.814 61 A HN 0.476 nan 8.150 nan 0.000 0.464 62 N N -0.860 117.614 118.700 -0.376 0.000 2.491 62 N HA 0.405 5.145 4.740 -0.000 0.000 0.279 62 N C -0.636 174.593 175.510 -0.468 0.000 1.236 62 N CA -0.208 52.550 53.050 -0.486 0.000 0.982 62 N CB 0.357 38.285 38.487 -0.932 0.000 1.194 62 N HN 0.267 nan 8.380 nan 0.000 0.582 63 H N -0.591 118.345 119.070 -0.222 0.000 2.481 63 H HA 0.371 4.927 4.556 -0.000 0.000 0.273 63 H C 1.250 176.623 175.328 0.075 0.000 1.145 63 H CA 0.088 56.101 56.048 -0.058 0.000 0.964 63 H CB -0.195 29.534 29.762 -0.056 0.000 1.722 63 H HN 0.822 nan 8.280 nan 0.000 0.573 64 G N 0.269 109.226 108.800 0.262 0.000 2.672 64 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.324 64 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.324 64 G C 1.535 176.673 174.900 0.396 0.000 1.286 64 G CA 0.581 45.900 45.100 0.365 0.000 1.004 64 G HN 0.513 nan 8.290 nan 0.000 0.548 65 c N 0.890 119.618 118.600 0.214 0.000 2.511 65 c HA 0.268 4.838 4.570 -0.000 0.000 0.277 65 c C 2.488 176.674 174.090 0.160 0.000 1.451 65 c CA 1.071 57.499 56.329 0.166 0.000 1.735 65 c CB -1.211 41.349 42.510 0.085 0.000 1.704 65 c HN 0.538 nan 8.230 nan 0.000 0.571 66 R N 0.343 120.952 120.500 0.182 0.000 2.427 66 R HA 0.385 4.725 4.340 -0.000 0.000 0.262 66 R C 0.788 177.141 176.300 0.088 0.000 0.943 66 R CA 0.605 56.770 56.100 0.107 0.000 1.081 66 R CB 0.231 30.576 30.300 0.075 0.000 1.166 66 R HN 0.487 nan 8.270 nan 0.000 0.534 67 G N -1.582 107.348 108.800 0.217 0.000 2.497 67 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 67 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 67 G C -0.444 174.311 174.900 -0.241 0.000 1.288 67 G CA -0.821 44.338 45.100 0.099 0.000 0.899 67 G HN 0.460 nan 8.290 nan 0.000 0.608 68 G N -1.896 106.487 108.800 -0.696 0.000 2.313 68 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 68 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 68 G C -1.465 172.851 174.900 -0.974 0.000 1.356 68 G CA -0.096 44.335 45.100 -1.116 0.000 0.833 68 G HN 1.196 nan 8.290 nan 0.000 0.552 69 W N -0.576 120.342 121.300 -0.636 0.000 2.655 69 W HA 0.661 5.321 4.660 -0.000 0.000 0.358 69 W C 1.410 177.770 176.519 -0.265 0.000 1.100 69 W CA -0.743 56.402 57.345 -0.333 0.000 1.195 69 W CB 1.762 31.059 29.460 -0.272 0.000 1.403 69 W HN 0.505 nan 8.180 nan 0.000 0.589 70 M N 0.758 120.419 119.600 0.101 0.000 2.156 70 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 70 M C 1.489 177.593 176.300 -0.326 0.000 1.067 70 M CA 1.724 56.937 55.300 -0.145 0.000 1.131 70 M CB -0.879 31.633 32.600 -0.146 0.000 1.368 70 M HN 0.496 nan 8.290 nan 0.000 0.416 71 N N 0.026 118.712 118.700 -0.024 0.000 2.061 71 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 71 N C -1.133 174.254 175.510 -0.204 0.000 1.030 71 N CA 1.281 54.310 53.050 -0.035 0.000 0.856 71 N CB -0.975 37.604 38.487 0.155 0.000 1.023 71 N HN 0.237 nan 8.380 nan 0.000 0.424 72 P HA -0.083 nan 4.420 nan 0.000 0.218 72 P C 0.824 178.075 177.300 -0.081 0.000 1.149 72 P CA 1.091 64.137 63.100 -0.089 0.000 0.817 72 P CB 0.029 31.659 31.700 -0.118 0.000 0.785 73 A N -1.263 121.477 122.820 -0.132 0.000 1.897 73 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 73 A C 1.902 179.458 177.584 -0.047 0.000 1.181 73 A CA 1.215 53.229 52.037 -0.038 0.000 0.620 73 A CB -1.704 17.285 19.000 -0.018 0.000 0.821 73 A HN 0.025 nan 8.150 nan 0.000 0.443 74 F N 0.004 119.830 119.950 -0.206 0.000 2.126 74 F HA -0.178 4.349 4.527 0.000 0.000 0.299 74 F C 2.552 178.172 175.800 -0.301 0.000 1.096 74 F CA 1.681 59.466 58.000 -0.358 0.000 1.255 74 F CB -0.861 37.628 39.000 -0.852 0.000 0.997 74 F HN 0.287 nan 8.300 nan 0.000 0.479 75 Q N -0.019 119.691 119.800 -0.150 0.000 2.124 75 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 75 Q C 2.119 178.183 176.000 0.107 0.000 0.977 75 Q CA 1.702 57.556 55.803 0.086 0.000 0.850 75 Q CB -0.868 27.945 28.738 0.125 0.000 0.901 75 Q HN 0.405 nan 8.270 nan 0.000 0.429 76 F N 0.016 119.963 119.950 -0.005 0.000 2.102 76 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 76 F C 1.689 177.501 175.800 0.019 0.000 1.105 76 F CA 1.475 59.476 58.000 0.003 0.000 1.239 76 F CB -0.367 38.625 39.000 -0.014 0.000 0.991 76 F HN 0.120 nan 8.300 nan 0.000 0.474 77 I N -0.301 120.164 120.570 -0.174 0.000 2.264 77 I HA -0.316 3.853 4.170 -0.000 0.000 0.248 77 I C 2.312 178.305 176.117 -0.207 0.000 1.111 77 I CA 1.260 62.416 61.300 -0.241 0.000 1.382 77 I CB -0.685 37.334 38.000 0.032 0.000 1.060 77 I HN 0.073 nan 8.210 nan 0.000 0.418 78 V N 1.059 120.929 119.914 -0.072 0.000 2.307 78 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 78 V C 2.149 178.191 176.094 -0.087 0.000 1.045 78 V CA 1.951 64.237 62.300 -0.023 0.000 1.024 78 V CB -0.751 31.127 31.823 0.092 0.000 0.651 78 V HN 0.437 nan 8.190 nan 0.000 0.449 79 N N 0.498 119.127 118.700 -0.118 0.000 2.166 79 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 79 N C 1.714 177.102 175.510 -0.203 0.000 1.019 79 N CA 1.383 54.361 53.050 -0.118 0.000 0.856 79 N CB -0.660 37.789 38.487 -0.064 0.000 0.993 79 N HN 0.523 nan 8.380 nan 0.000 0.426 80 N N 0.259 118.702 118.700 -0.429 0.000 2.494 80 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 80 N C 0.523 175.895 175.510 -0.231 0.000 1.076 80 N CA 0.720 53.516 53.050 -0.423 0.000 0.908 80 N CB 0.211 38.166 38.487 -0.887 0.000 0.967 80 N HN 0.263 nan 8.380 nan 0.000 0.449 81 G N -0.175 108.515 108.800 -0.183 0.000 2.143 81 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.248 81 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.248 81 G C 0.301 175.147 174.900 -0.089 0.000 0.991 81 G CA 0.418 45.457 45.100 -0.101 0.000 0.689 81 G HN 0.816 nan 8.290 nan 0.000 0.522 82 G N -1.457 107.265 108.800 -0.130 0.000 2.369 82 G HA2 0.477 4.437 3.960 -0.000 0.000 0.307 82 G HA3 0.477 4.437 3.960 -0.000 0.000 0.307 82 G C -1.113 173.737 174.900 -0.084 0.000 1.327 82 G CA -0.151 44.902 45.100 -0.078 0.000 0.963 82 G HN 1.455 nan 8.290 nan 0.000 0.590 83 I N 0.173 120.734 120.570 -0.015 0.000 2.608 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 83 I C 0.118 176.257 176.117 0.037 0.000 1.049 83 I CA -1.121 60.196 61.300 0.029 0.000 1.063 83 I CB 1.715 39.738 38.000 0.038 0.000 1.248 83 I HN 0.660 nan 8.210 nan 0.000 0.424 84 N N 3.255 121.992 118.700 0.061 0.000 2.371 84 N HA 0.121 4.861 4.740 -0.000 0.000 0.243 84 N C -0.342 175.200 175.510 0.054 0.000 1.287 84 N CA -0.027 53.073 53.050 0.083 0.000 0.911 84 N CB 0.878 39.470 38.487 0.175 0.000 1.142 84 N HN 0.685 nan 8.380 nan 0.000 0.451 85 S N -0.128 115.610 115.700 0.064 0.000 2.617 85 S HA 0.054 4.524 4.470 -0.000 0.000 0.269 85 S C 1.039 175.672 174.600 0.055 0.000 1.292 85 S CA -0.527 57.700 58.200 0.044 0.000 1.010 85 S CB 1.699 64.924 63.200 0.043 0.000 0.944 85 S HN 0.648 nan 8.310 nan 0.000 0.536 86 E N 1.024 121.242 120.200 0.031 0.000 2.118 86 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 86 E C 1.929 178.570 176.600 0.069 0.000 0.992 86 E CA 2.073 58.494 56.400 0.035 0.000 0.804 86 E CB -0.350 29.358 29.700 0.013 0.000 0.741 86 E HN 0.917 nan 8.360 nan 0.000 0.458 87 E N -0.642 119.593 120.200 0.058 0.000 2.072 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 87 E C 1.946 178.582 176.600 0.059 0.000 0.985 87 E CA 1.885 58.318 56.400 0.055 0.000 0.801 87 E CB -0.626 29.098 29.700 0.041 0.000 0.750 87 E HN 0.324 nan 8.360 nan 0.000 0.452 88 T N -2.844 111.753 114.554 0.071 0.000 3.023 88 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 88 T C 0.284 175.034 174.700 0.083 0.000 1.093 88 T CA 0.465 62.603 62.100 0.063 0.000 1.129 88 T CB -0.116 68.793 68.868 0.068 0.000 0.899 88 T HN 0.274 nan 8.240 nan 0.000 0.491 89 Y N 2.961 123.268 120.300 0.012 0.000 2.535 89 Y HA 0.404 4.954 4.550 -0.000 0.000 0.351 89 Y C -2.755 173.152 175.900 0.012 0.000 1.050 89 Y CA -3.673 54.432 58.100 0.009 0.000 1.168 89 Y CB 1.145 39.612 38.460 0.012 0.000 1.116 89 Y HN 0.071 nan 8.280 nan 0.000 0.654 90 P HA -0.071 nan 4.420 nan 0.000 0.269 90 P C -0.635 176.790 177.300 0.209 0.000 1.217 90 P CA 0.173 63.371 63.100 0.164 0.000 0.783 90 P CB 0.999 32.755 31.700 0.094 0.000 0.898 91 Y N 2.294 122.622 120.300 0.046 0.000 2.402 91 Y HA 0.106 4.656 4.550 -0.000 0.000 0.333 91 Y C 1.596 177.524 175.900 0.048 0.000 1.076 91 Y CA 0.153 58.271 58.100 0.031 0.000 1.299 91 Y CB 0.616 39.099 38.460 0.037 0.000 1.197 91 Y HN 0.302 nan 8.280 nan 0.000 0.517 92 R N 3.097 123.313 120.500 -0.474 0.000 2.279 92 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 92 R C 1.021 176.976 176.300 -0.576 0.000 0.905 92 R CA 0.457 56.335 56.100 -0.370 0.000 1.044 92 R CB 0.463 30.648 30.300 -0.191 0.000 1.056 92 R HN 1.011 nan 8.270 nan 0.000 0.535 93 G N 2.538 110.626 108.800 -1.187 0.000 2.176 93 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 93 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 93 G C -0.224 174.504 174.900 -0.288 0.000 1.024 93 G CA 0.761 45.395 45.100 -0.777 0.000 0.755 93 G HN 0.467 nan 8.290 nan 0.000 0.507 94 Q N -0.884 118.769 119.800 -0.244 0.000 2.527 94 Q HA 0.490 4.830 4.340 -0.000 0.000 0.280 94 Q C -1.531 174.431 176.000 -0.064 0.000 0.977 94 Q CA -1.113 54.627 55.803 -0.104 0.000 0.837 94 Q CB 0.964 29.650 28.738 -0.087 0.000 1.454 94 Q HN 0.010 nan 8.270 nan 0.000 0.387 95 D N 0.626 121.016 120.400 -0.017 0.000 2.449 95 D HA 0.468 5.108 4.640 -0.000 0.000 0.236 95 D C 0.023 176.321 176.300 -0.004 0.000 1.149 95 D CA 1.373 55.376 54.000 0.005 0.000 0.878 95 D CB 1.095 41.908 40.800 0.021 0.000 1.198 95 D HN 0.734 nan 8.370 nan 0.000 0.446 96 G N -0.032 108.773 108.800 0.009 0.000 2.649 96 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 96 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 96 G C -0.878 174.038 174.900 0.026 0.000 1.426 96 G CA -0.842 44.267 45.100 0.016 0.000 0.794 96 G HN 0.398 nan 8.290 nan 0.000 0.483 97 I N 0.491 121.078 120.570 0.027 0.000 2.496 97 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 97 I C 0.942 177.099 176.117 0.067 0.000 1.080 97 I CA -0.278 61.040 61.300 0.030 0.000 1.404 97 I CB 1.353 39.364 38.000 0.017 0.000 1.403 97 I HN 0.438 nan 8.210 nan 0.000 0.539 98 c N 7.756 126.390 118.600 0.057 0.000 2.693 98 c HA -0.004 4.566 4.570 -0.000 0.000 0.393 98 c C 0.821 174.989 174.090 0.130 0.000 1.348 98 c CA -0.417 55.969 56.329 0.094 0.000 1.508 98 c CB -1.677 40.852 42.510 0.032 0.000 2.295 98 c HN 0.698 nan 8.230 nan 0.000 0.605 99 N N 3.310 122.126 118.700 0.194 0.000 2.399 99 N HA 0.007 4.747 4.740 -0.000 0.000 0.259 99 N C 1.248 176.834 175.510 0.127 0.000 1.160 99 N CA 0.569 53.672 53.050 0.088 0.000 0.946 99 N CB 1.127 39.562 38.487 -0.088 0.000 1.156 99 N HN 0.917 nan 8.380 nan 0.000 0.489 100 S N 1.487 117.241 115.700 0.089 0.000 2.496 100 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 100 S C 1.593 176.228 174.600 0.058 0.000 0.996 100 S CA 0.600 58.855 58.200 0.092 0.000 0.927 100 S CB 0.013 63.256 63.200 0.072 0.000 0.774 100 S HN 0.452 nan 8.310 nan 0.000 0.524 101 T N 1.530 116.099 114.554 0.025 0.000 2.915 101 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 101 T C 1.518 176.216 174.700 -0.004 0.000 1.071 101 T CA 1.192 63.294 62.100 0.004 0.000 1.132 101 T CB -0.222 68.636 68.868 -0.017 0.000 0.878 101 T HN 0.306 nan 8.240 nan 0.000 0.479 102 V N 1.473 121.377 119.914 -0.017 0.000 3.647 102 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 102 V C 0.726 176.858 176.094 0.064 0.000 1.314 102 V CA -0.252 62.031 62.300 -0.029 0.000 1.125 102 V CB -0.581 31.136 31.823 -0.177 0.000 0.907 102 V HN 0.441 nan 8.190 nan 0.000 0.434 103 N N 1.787 120.552 118.700 0.109 0.000 2.411 103 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 103 N C -0.173 175.393 175.510 0.094 0.000 1.266 103 N CA 0.828 53.966 53.050 0.146 0.000 0.889 103 N CB 0.421 38.989 38.487 0.134 0.000 1.069 103 N HN 0.426 nan 8.380 nan 0.000 0.476 104 A N 4.887 127.765 122.820 0.098 0.000 3.200 104 A HA 0.261 4.581 4.320 -0.000 0.000 0.274 104 A C -2.657 174.961 177.584 0.057 0.000 1.220 104 A CA -0.931 51.143 52.037 0.062 0.000 0.904 104 A CB 0.651 19.683 19.000 0.053 0.000 1.415 104 A HN 0.512 nan 8.150 nan 0.000 0.630 105 P HA 0.054 nan 4.420 nan 0.000 0.262 105 P C 0.775 178.087 177.300 0.020 0.000 1.182 105 P CA 0.474 63.589 63.100 0.025 0.000 0.761 105 P CB 1.635 33.331 31.700 -0.005 0.000 0.795 106 V N 3.799 123.726 119.914 0.022 0.000 3.570 106 V HA 0.137 4.257 4.120 -0.000 0.000 0.257 106 V C 0.158 176.259 176.094 0.012 0.000 1.272 106 V CA 0.755 63.066 62.300 0.018 0.000 1.079 106 V CB 0.713 32.550 31.823 0.024 0.000 0.829 106 V HN 0.218 nan 8.190 nan 0.000 0.454 107 V N 2.113 122.034 119.914 0.010 0.000 2.588 107 V HA 0.723 4.843 4.120 -0.000 0.000 0.304 107 V C -0.325 175.771 176.094 0.003 0.000 1.042 107 V CA 0.250 62.554 62.300 0.008 0.000 0.877 107 V CB 1.864 33.694 31.823 0.012 0.000 0.996 107 V HN 0.584 nan 8.190 nan 0.000 0.425 108 S N 5.572 121.273 115.700 0.001 0.000 2.599 108 S HA 0.918 5.388 4.470 -0.000 0.000 0.294 108 S C -0.775 173.828 174.600 0.005 0.000 1.094 108 S CA -0.748 57.450 58.200 -0.005 0.000 0.931 108 S CB 2.227 65.419 63.200 -0.014 0.000 1.093 108 S HN 0.865 nan 8.310 nan 0.000 0.488 109 I N -1.482 119.094 120.570 0.010 0.000 2.934 109 I HA 0.587 4.757 4.170 -0.000 0.000 0.306 109 I C -0.491 175.636 176.117 0.017 0.000 1.110 109 I CA -1.020 60.290 61.300 0.017 0.000 1.019 109 I CB 2.070 40.091 38.000 0.035 0.000 1.227 109 I HN 0.516 nan 8.210 nan 0.000 0.434 110 D N 1.263 121.669 120.400 0.011 0.000 2.277 110 D HA 0.108 4.748 4.640 -0.000 0.000 0.209 110 D C 0.716 177.021 176.300 0.009 0.000 0.970 110 D CA 0.904 54.907 54.000 0.004 0.000 0.874 110 D CB 0.838 41.634 40.800 -0.007 0.000 0.982 110 D HN 0.567 nan 8.370 nan 0.000 0.504 111 S N -1.622 114.087 115.700 0.014 0.000 2.714 111 S HA 0.457 4.927 4.470 -0.000 0.000 0.280 111 S C -2.113 172.504 174.600 0.029 0.000 1.200 111 S CA -0.829 57.368 58.200 -0.005 0.000 0.900 111 S CB 0.630 63.752 63.200 -0.129 0.000 1.235 111 S HN 0.160 nan 8.310 nan 0.000 0.512 112 Y N -0.285 119.879 120.300 -0.227 0.000 2.592 112 Y HA 0.849 5.399 4.550 0.000 0.000 0.334 112 Y C -1.147 174.508 175.900 -0.407 0.000 1.136 112 Y CA -0.818 57.026 58.100 -0.427 0.000 1.042 112 Y CB 0.764 38.883 38.460 -0.568 0.000 1.325 112 Y HN 0.622 nan 8.280 nan 0.000 0.457 113 E N 1.153 120.997 120.200 -0.593 0.000 2.367 113 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 113 E C -1.540 174.713 176.600 -0.580 0.000 0.903 113 E CA -1.296 54.741 56.400 -0.605 0.000 0.764 113 E CB 2.526 31.863 29.700 -0.605 0.000 1.252 113 E HN 0.750 nan 8.360 nan 0.000 0.446 114 N N 0.229 118.781 118.700 -0.246 0.000 2.498 114 N HA 0.291 5.031 4.740 -0.000 0.000 0.287 114 N C -0.996 174.516 175.510 0.004 0.000 1.097 114 N CA -0.494 52.515 53.050 -0.069 0.000 0.973 114 N CB 1.497 39.992 38.487 0.014 0.000 1.153 114 N HN 0.035 nan 8.380 nan 0.000 0.472 115 V N 3.280 123.257 119.914 0.106 0.000 2.498 115 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 115 V C -1.972 174.176 176.094 0.090 0.000 1.048 115 V CA -1.574 60.826 62.300 0.167 0.000 0.967 115 V CB 0.972 32.908 31.823 0.188 0.000 0.988 115 V HN 0.619 nan 8.190 nan 0.000 0.473 116 P HA 0.049 nan 4.420 nan 0.000 0.258 116 P C 0.169 177.501 177.300 0.054 0.000 1.187 116 P CA 0.313 63.450 63.100 0.063 0.000 0.767 116 P CB 0.197 31.935 31.700 0.063 0.000 0.770 117 S N 2.979 118.707 115.700 0.047 0.000 2.606 117 S HA 0.078 4.548 4.470 -0.000 0.000 0.257 117 S C 0.147 174.806 174.600 0.098 0.000 1.327 117 S CA -0.197 58.002 58.200 -0.001 0.000 0.984 117 S CB -0.360 62.802 63.200 -0.063 0.000 0.941 117 S HN 0.607 nan 8.310 nan 0.000 0.576 118 H N -0.818 118.226 119.070 -0.043 0.000 2.741 118 H HA -0.114 4.442 4.556 -0.000 0.000 0.305 118 H C -0.329 175.005 175.328 0.010 0.000 1.169 118 H CA 1.170 57.207 56.048 -0.018 0.000 1.144 118 H CB -1.958 27.790 29.762 -0.024 0.000 1.397 118 H HN 0.618 nan 8.280 nan 0.000 0.409 119 N N 0.243 118.991 118.700 0.080 0.000 2.629 119 N HA 0.046 4.785 4.740 -0.000 0.000 0.277 119 N C 0.444 176.011 175.510 0.096 0.000 1.188 119 N CA -0.295 52.806 53.050 0.085 0.000 0.835 119 N CB 1.028 39.561 38.487 0.077 0.000 1.420 119 N HN 0.404 nan 8.380 nan 0.000 0.542 120 E N 0.762 121.042 120.200 0.134 0.000 2.204 120 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 120 E C 0.858 177.588 176.600 0.216 0.000 0.990 120 E CA 0.922 57.472 56.400 0.251 0.000 0.821 120 E CB 0.423 30.296 29.700 0.288 0.000 0.750 120 E HN 0.555 nan 8.360 nan 0.000 0.477 121 Q N 0.125 119.988 119.800 0.104 0.000 2.119 121 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 121 Q C 2.290 178.334 176.000 0.073 0.000 0.972 121 Q CA 0.903 56.737 55.803 0.052 0.000 0.847 121 Q CB -0.170 28.583 28.738 0.026 0.000 0.903 121 Q HN 0.116 nan 8.270 nan 0.000 0.433 122 S N 1.290 117.040 115.700 0.083 0.000 2.368 122 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 122 S C 1.893 176.552 174.600 0.099 0.000 1.029 122 S CA 0.803 59.051 58.200 0.081 0.000 0.988 122 S CB -0.268 62.977 63.200 0.075 0.000 0.838 122 S HN 0.235 nan 8.310 nan 0.000 0.462 123 L N 2.020 123.309 121.223 0.110 0.000 2.083 123 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 123 L C 2.348 179.341 176.870 0.205 0.000 1.083 123 L CA 1.815 56.703 54.840 0.080 0.000 0.752 123 L CB -0.833 41.177 42.059 -0.083 0.000 0.899 123 L HN 0.311 nan 8.230 nan 0.000 0.433 124 Q N -0.556 119.442 119.800 0.329 0.000 2.084 124 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 124 Q C 2.326 178.426 176.000 0.167 0.000 0.978 124 Q CA 1.797 57.726 55.803 0.210 0.000 0.844 124 Q CB -0.143 28.494 28.738 -0.168 0.000 0.898 124 Q HN 0.530 nan 8.270 nan 0.000 0.426 125 K N -0.290 120.180 120.400 0.115 0.000 2.097 125 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 125 K C 1.871 178.531 176.600 0.099 0.000 1.049 125 K CA 1.136 57.484 56.287 0.101 0.000 0.933 125 K CB -0.123 32.416 32.500 0.064 0.000 0.717 125 K HN 0.249 nan 8.250 nan 0.000 0.442 126 A N 0.652 123.515 122.820 0.072 0.000 1.898 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 126 A C 2.212 179.830 177.584 0.057 0.000 1.181 126 A CA 1.379 53.389 52.037 -0.046 0.000 0.620 126 A CB -0.519 18.448 19.000 -0.055 0.000 0.819 126 A HN 0.156 nan 8.150 nan 0.000 0.442 127 V N -0.024 120.031 119.914 0.235 0.000 2.490 127 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 127 V C 2.910 179.336 176.094 0.552 0.000 1.061 127 V CA 1.649 64.198 62.300 0.415 0.000 1.064 127 V CB -1.092 31.093 31.823 0.602 0.000 0.670 127 V HN 0.592 nan 8.190 nan 0.000 0.461 128 A N 0.113 123.211 122.820 0.465 0.000 2.121 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 128 A C 1.936 179.766 177.584 0.410 0.000 1.154 128 A CA 2.042 54.303 52.037 0.373 0.000 0.679 128 A CB -0.567 18.612 19.000 0.299 0.000 0.795 128 A HN 0.680 nan 8.150 nan 0.000 0.458 129 N N -1.266 117.643 118.700 0.348 0.000 2.414 129 N HA 0.120 4.860 4.740 -0.000 0.000 0.177 129 N C 0.212 175.787 175.510 0.108 0.000 1.062 129 N CA 0.681 53.881 53.050 0.251 0.000 0.890 129 N CB 0.291 38.789 38.487 0.019 0.000 1.070 129 N HN 0.763 nan 8.380 nan 0.000 0.454 130 Q N -1.302 118.504 119.800 0.009 0.000 2.848 130 Q HA 0.332 4.672 4.340 -0.000 0.000 0.288 130 Q C -3.344 172.492 176.000 -0.272 0.000 0.907 130 Q CA -1.640 53.841 55.803 -0.537 0.000 0.792 130 Q CB 1.314 29.808 28.738 -0.406 0.000 1.534 130 Q HN -0.232 nan 8.270 nan 0.000 0.419 131 P HA 0.146 nan 4.420 nan 0.000 0.268 131 P C -0.906 176.429 177.300 0.058 0.000 1.205 131 P CA -0.121 62.969 63.100 -0.016 0.000 0.771 131 P CB 0.696 32.383 31.700 -0.020 0.000 0.858 132 V N 2.711 122.704 119.914 0.133 0.000 2.540 132 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 132 V C 0.233 176.421 176.094 0.158 0.000 1.035 132 V CA -0.505 61.892 62.300 0.161 0.000 0.873 132 V CB 1.903 33.811 31.823 0.142 0.000 0.992 132 V HN 0.423 nan 8.190 nan 0.000 0.428 133 S N 3.376 119.208 115.700 0.221 0.000 2.528 133 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 133 S C -0.129 174.561 174.600 0.150 0.000 1.297 133 S CA -0.399 57.915 58.200 0.190 0.000 1.052 133 S CB 1.107 64.483 63.200 0.292 0.000 0.917 133 S HN 0.929 nan 8.310 nan 0.000 0.492 134 V N 0.736 120.698 119.914 0.079 0.000 3.159 134 V HA 0.928 5.048 4.120 -0.000 0.000 0.308 134 V C -0.359 175.757 176.094 0.035 0.000 1.190 134 V CA -1.091 61.248 62.300 0.064 0.000 1.037 134 V CB 1.762 33.576 31.823 -0.015 0.000 1.060 134 V HN 0.797 nan 8.190 nan 0.000 0.437 135 T N 0.455 115.057 114.554 0.081 0.000 2.856 135 T HA 0.856 5.206 4.350 -0.000 0.000 0.283 135 T C -0.586 174.133 174.700 0.032 0.000 1.008 135 T CA -0.623 61.501 62.100 0.041 0.000 0.997 135 T CB 1.544 70.496 68.868 0.139 0.000 0.992 135 T HN 0.890 nan 8.240 nan 0.000 0.454 136 M N 1.629 121.214 119.600 -0.024 0.000 2.618 136 M HA 0.379 4.859 4.480 -0.000 0.000 0.281 136 M C -1.443 174.784 176.300 -0.121 0.000 1.267 136 M CA -0.820 54.453 55.300 -0.046 0.000 0.845 136 M CB 2.610 35.181 32.600 -0.048 0.000 1.732 136 M HN 0.750 nan 8.290 nan 0.000 0.461 137 D N 1.077 121.401 120.400 -0.126 0.000 2.393 137 D HA 0.488 5.128 4.640 -0.000 0.000 0.232 137 D C -0.157 175.896 176.300 -0.411 0.000 1.192 137 D CA 0.099 54.007 54.000 -0.153 0.000 0.882 137 D CB 0.902 41.686 40.800 -0.027 0.000 1.038 137 D HN 0.640 nan 8.370 nan 0.000 0.499 138 A N 3.296 125.785 122.820 -0.550 0.000 2.574 138 A HA 0.507 4.827 4.320 -0.000 0.000 0.283 138 A C 1.414 178.833 177.584 -0.274 0.000 1.270 138 A CA 0.115 51.602 52.037 -0.918 0.000 0.945 138 A CB 0.274 18.485 19.000 -1.314 0.000 1.127 138 A HN 0.572 nan 8.150 nan 0.000 0.522 139 A N -0.303 122.438 122.820 -0.132 0.000 2.123 139 A HA 0.460 4.780 4.320 -0.000 0.000 0.214 139 A C 1.406 179.014 177.584 0.039 0.000 1.152 139 A CA 0.801 52.819 52.037 -0.031 0.000 0.728 139 A CB -0.343 18.644 19.000 -0.022 0.000 0.814 139 A HN 0.707 nan 8.150 nan 0.000 0.464 140 G N -1.446 107.405 108.800 0.085 0.000 2.507 140 G HA2 0.359 4.319 3.960 -0.000 0.000 0.271 140 G HA3 0.359 4.319 3.960 -0.000 0.000 0.271 140 G C 0.659 175.689 174.900 0.217 0.000 1.189 140 G CA -0.222 44.970 45.100 0.154 0.000 0.859 140 G HN 0.365 nan 8.290 nan 0.000 0.542 141 R N -0.062 120.552 120.500 0.190 0.000 2.081 141 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 141 R C 1.703 178.165 176.300 0.269 0.000 1.131 141 R CA 1.823 58.039 56.100 0.194 0.000 0.960 141 R CB -0.176 30.207 30.300 0.139 0.000 0.856 141 R HN 0.593 nan 8.270 nan 0.000 0.436 142 D N -0.143 120.450 120.400 0.323 0.000 2.092 142 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 142 D C 1.511 178.121 176.300 0.518 0.000 0.994 142 D CA 1.279 55.548 54.000 0.448 0.000 0.828 142 D CB -0.350 40.763 40.800 0.520 0.000 0.963 142 D HN 0.175 nan 8.370 nan 0.000 0.450 143 F N 1.483 121.586 119.950 0.255 0.000 2.075 143 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 143 F C 2.378 178.345 175.800 0.278 0.000 1.113 143 F CA 1.533 59.467 58.000 -0.110 0.000 1.218 143 F CB -0.284 38.651 39.000 -0.108 0.000 0.984 143 F HN -0.054 nan 8.300 nan 0.000 0.472 144 Q N -0.540 119.672 119.800 0.687 0.000 2.226 144 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 144 Q C 1.620 177.985 176.000 0.608 0.000 0.975 144 Q CA 1.116 57.359 55.803 0.735 0.000 0.866 144 Q CB -0.216 28.750 28.738 0.380 0.000 0.915 144 Q HN 0.353 nan 8.270 nan 0.000 0.440 145 L N -0.202 121.235 121.223 0.357 0.000 2.628 145 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 145 L C 0.133 177.050 176.870 0.078 0.000 1.137 145 L CA -0.037 54.921 54.840 0.197 0.000 0.909 145 L CB -0.508 41.640 42.059 0.148 0.000 1.137 145 L HN 0.159 nan 8.230 nan 0.000 0.470 146 Y N 0.347 120.595 120.300 -0.086 0.000 2.610 146 Y HA 0.005 4.555 4.550 -0.000 0.000 0.332 146 Y C 1.336 176.940 175.900 -0.494 0.000 1.201 146 Y CA 0.517 58.447 58.100 -0.283 0.000 1.465 146 Y CB 0.446 38.595 38.460 -0.519 0.000 1.283 146 Y HN 0.070 nan 8.280 nan 0.000 0.563 147 R N 2.721 122.566 120.500 -1.091 0.000 2.215 147 R HA 0.210 4.550 4.340 -0.000 0.000 0.190 147 R C -0.260 175.378 176.300 -1.103 0.000 0.968 147 R CA 0.878 56.425 56.100 -0.922 0.000 1.122 147 R CB 0.036 30.057 30.300 -0.465 0.000 1.151 147 R HN 0.703 nan 8.270 nan 0.000 0.582 148 S N -1.355 113.699 115.700 -1.076 0.000 2.636 148 S HA 0.643 5.113 4.470 -0.000 0.000 0.268 148 S C -0.008 174.420 174.600 -0.286 0.000 1.159 148 S CA -0.094 57.731 58.200 -0.625 0.000 0.815 148 S CB 2.105 65.110 63.200 -0.325 0.000 1.130 148 S HN 0.570 nan 8.310 nan 0.000 0.471 149 G N 0.287 109.040 108.800 -0.078 0.000 2.698 149 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.225 149 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.225 149 G C -0.827 174.149 174.900 0.127 0.000 1.345 149 G CA -0.433 44.669 45.100 0.004 0.000 0.871 149 G HN 1.287 nan 8.290 nan 0.000 0.540 150 I N 0.542 121.155 120.570 0.071 0.000 2.337 150 I HA 0.310 4.479 4.170 -0.000 0.000 0.291 150 I C 0.542 176.774 176.117 0.191 0.000 1.046 150 I CA -0.393 60.964 61.300 0.095 0.000 1.324 150 I CB 0.848 38.896 38.000 0.081 0.000 1.409 150 I HN 0.450 nan 8.210 nan 0.000 0.494 151 F N 6.897 126.870 119.950 0.037 0.000 2.533 151 F HA 0.071 4.598 4.527 -0.000 0.000 0.378 151 F C 1.267 177.108 175.800 0.067 0.000 1.070 151 F CA 0.018 58.029 58.000 0.019 0.000 1.172 151 F CB 0.525 39.393 39.000 -0.221 0.000 1.085 151 F HN 0.554 nan 8.300 nan 0.000 0.552 152 T N 2.106 116.356 114.554 -0.507 0.000 3.170 152 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 152 T C 0.870 175.211 174.700 -0.598 0.000 0.992 152 T CA 0.041 61.896 62.100 -0.408 0.000 0.909 152 T CB -0.576 68.198 68.868 -0.156 0.000 1.133 152 T HN 0.678 nan 8.240 nan 0.000 0.530 153 G N 1.279 109.344 108.800 -1.226 0.000 2.647 153 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 153 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 153 G C -0.234 174.452 174.900 -0.356 0.000 1.300 153 G CA -0.461 44.211 45.100 -0.714 0.000 0.997 153 G HN 0.398 nan 8.290 nan 0.000 0.533 154 S N -1.363 114.331 115.700 -0.010 0.000 2.523 154 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 154 S C -0.002 174.741 174.600 0.239 0.000 1.281 154 S CA -0.127 58.130 58.200 0.095 0.000 1.050 154 S CB -0.869 62.386 63.200 0.092 0.000 0.937 154 S HN 1.398 nan 8.310 nan 0.000 0.492 155 c N 4.511 123.239 118.600 0.213 0.000 3.302 155 c HA 0.591 5.161 4.570 -0.000 0.000 0.347 155 c C -0.288 173.897 174.090 0.158 0.000 1.218 155 c CA -1.212 55.261 56.329 0.240 0.000 1.234 155 c CB 0.533 43.279 42.510 0.394 0.000 1.551 155 c HN 0.797 nan 8.230 nan 0.000 0.501 156 N N -0.078 118.693 118.700 0.119 0.000 2.645 156 N HA 0.557 5.297 4.740 -0.000 0.000 0.308 156 N C 0.704 176.266 175.510 0.086 0.000 1.335 156 N CA 0.099 53.204 53.050 0.092 0.000 0.909 156 N CB 0.992 39.523 38.487 0.074 0.000 1.109 156 N HN 0.970 nan 8.380 nan 0.000 0.555 157 I N -2.075 118.540 120.570 0.075 0.000 4.025 157 I HA 0.324 4.493 4.170 -0.000 0.000 0.336 157 I C -0.133 176.035 176.117 0.084 0.000 1.390 157 I CA -0.358 60.985 61.300 0.071 0.000 1.099 157 I CB 0.302 38.339 38.000 0.063 0.000 1.049 157 I HN -0.050 nan 8.210 nan 0.000 0.394 158 S N 2.737 118.484 115.700 0.078 0.000 2.552 158 S HA 0.349 4.819 4.470 -0.000 0.000 0.289 158 S C 0.740 175.391 174.600 0.084 0.000 1.304 158 S CA -0.008 58.247 58.200 0.091 0.000 1.063 158 S CB 1.031 64.265 63.200 0.056 0.000 0.848 158 S HN 0.520 nan 8.310 nan 0.000 0.499 159 A N 3.380 126.286 122.820 0.144 0.000 3.004 159 A HA 0.232 4.552 4.320 -0.000 0.000 0.286 159 A C 1.118 178.652 177.584 -0.084 0.000 1.632 159 A CA -0.766 51.327 52.037 0.093 0.000 1.339 159 A CB -0.836 18.334 19.000 0.284 0.000 1.136 159 A HN 0.928 nan 8.150 nan 0.000 0.577 160 N N 0.296 118.953 118.700 -0.072 0.000 2.184 160 N HA 0.076 4.816 4.740 -0.000 0.000 0.206 160 N C -0.261 175.226 175.510 -0.037 0.000 1.151 160 N CA -0.168 52.829 53.050 -0.089 0.000 0.878 160 N CB 0.320 38.777 38.487 -0.050 0.000 1.014 160 N HN 0.611 nan 8.380 nan 0.000 0.512 161 H N 0.608 119.558 119.070 -0.200 0.000 2.954 161 H HA 0.594 5.149 4.556 -0.000 0.000 0.361 161 H C -1.668 173.544 175.328 -0.193 0.000 1.122 161 H CA -0.469 55.459 56.048 -0.201 0.000 1.217 161 H CB 2.090 31.690 29.762 -0.271 0.000 1.776 161 H HN 0.215 nan 8.280 nan 0.000 0.533 162 A N 4.404 126.834 122.820 -0.650 0.000 2.304 162 A HA 0.718 5.038 4.320 -0.000 0.000 0.323 162 A C -1.368 175.918 177.584 -0.496 0.000 1.195 162 A CA -0.357 51.431 52.037 -0.416 0.000 0.826 162 A CB 0.339 19.192 19.000 -0.245 0.000 1.184 162 A HN 0.488 nan 8.150 nan 0.000 0.496 163 L N 0.316 121.391 121.223 -0.247 0.000 2.251 163 L HA 0.735 5.075 4.340 -0.000 0.000 0.244 163 L C -0.155 176.681 176.870 -0.056 0.000 1.095 163 L CA -0.429 54.306 54.840 -0.176 0.000 0.910 163 L CB 2.165 44.158 42.059 -0.109 0.000 1.516 163 L HN 0.568 nan 8.230 nan 0.000 0.429 164 T N 0.195 114.745 114.554 -0.007 0.000 2.890 164 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 164 T C -0.815 173.961 174.700 0.127 0.000 0.993 164 T CA -0.446 61.692 62.100 0.064 0.000 0.979 164 T CB 1.438 70.349 68.868 0.072 0.000 0.967 164 T HN 0.205 nan 8.240 nan 0.000 0.441 165 V N 4.412 124.406 119.914 0.133 0.000 2.439 165 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 165 V C 1.413 177.683 176.094 0.294 0.000 1.040 165 V CA -0.037 62.387 62.300 0.207 0.000 1.002 165 V CB 0.748 32.642 31.823 0.118 0.000 1.000 165 V HN 0.875 nan 8.190 nan 0.000 0.477 166 V N 2.103 122.234 119.914 0.362 0.000 3.483 166 V HA 0.813 4.932 4.120 -0.000 0.000 0.301 166 V C 0.689 177.044 176.094 0.435 0.000 1.389 166 V CA 0.637 63.190 62.300 0.420 0.000 1.101 166 V CB -0.377 31.680 31.823 0.391 0.000 0.971 166 V HN 1.066 nan 8.190 nan 0.000 0.434 167 G N -0.030 109.010 108.800 0.400 0.000 2.327 167 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 167 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 167 G C -1.546 173.574 174.900 0.366 0.000 1.290 167 G CA -0.084 45.147 45.100 0.218 0.000 0.857 167 G HN 1.235 nan 8.290 nan 0.000 0.520 168 Y N -2.348 118.010 120.300 0.096 0.000 2.641 168 Y HA 0.860 5.410 4.550 -0.000 0.000 0.333 168 Y C 0.152 175.824 175.900 -0.380 0.000 1.174 168 Y CA -0.517 57.519 58.100 -0.106 0.000 1.057 168 Y CB 1.064 39.377 38.460 -0.244 0.000 1.322 168 Y HN 1.932 nan 8.280 nan 0.000 0.457 169 G N -0.063 108.289 108.800 -0.747 0.000 2.570 169 G HA2 0.595 4.555 3.960 -0.000 0.000 0.310 169 G HA3 0.595 4.555 3.960 -0.000 0.000 0.310 169 G C -1.762 172.384 174.900 -1.257 0.000 1.266 169 G CA -0.652 43.936 45.100 -0.853 0.000 0.825 169 G HN 0.782 nan 8.290 nan 0.000 0.483 170 T N 0.031 114.204 114.554 -0.634 0.000 2.909 170 T HA 0.707 5.057 4.350 -0.000 0.000 0.299 170 T C -1.347 173.456 174.700 0.173 0.000 1.073 170 T CA -0.505 61.448 62.100 -0.244 0.000 0.999 170 T CB 2.376 71.155 68.868 -0.148 0.000 1.098 170 T HN 0.651 nan 8.240 nan 0.000 0.477 171 E N 1.584 121.944 120.200 0.266 0.000 2.347 171 E HA 0.289 4.639 4.350 -0.000 0.000 0.285 171 E C -0.823 175.851 176.600 0.124 0.000 0.925 171 E CA -0.637 55.894 56.400 0.218 0.000 0.779 171 E CB 0.749 30.611 29.700 0.270 0.000 1.233 171 E HN 0.629 nan 8.360 nan 0.000 0.414 172 N N 3.583 122.324 118.700 0.069 0.000 2.727 172 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 172 N C -0.505 175.027 175.510 0.036 0.000 1.048 172 N CA 1.707 54.782 53.050 0.042 0.000 0.714 172 N CB -0.921 37.588 38.487 0.036 0.000 0.959 172 N HN 0.941 nan 8.380 nan 0.000 0.544 173 D N -1.340 119.077 120.400 0.029 0.000 3.012 173 D HA -0.209 4.431 4.640 -0.000 0.000 0.222 173 D C -0.244 176.064 176.300 0.013 0.000 1.167 173 D CA 1.707 55.714 54.000 0.011 0.000 0.854 173 D CB -0.447 40.355 40.800 0.005 0.000 1.107 173 D HN 0.657 nan 8.370 nan 0.000 0.421 174 K N 0.586 121.011 120.400 0.042 0.000 2.426 174 K HA 0.301 4.621 4.320 -0.000 0.000 0.254 174 K C -0.975 175.661 176.600 0.061 0.000 0.936 174 K CA -0.844 55.474 56.287 0.051 0.000 0.801 174 K CB 0.966 33.515 32.500 0.082 0.000 1.139 174 K HN -0.082 nan 8.250 nan 0.000 0.424 175 D N 3.392 123.766 120.400 -0.044 0.000 2.339 175 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 175 D C -0.233 176.008 176.300 -0.100 0.000 1.115 175 D CA 0.338 54.215 54.000 -0.204 0.000 0.917 175 D CB 0.542 41.167 40.800 -0.290 0.000 1.192 175 D HN 0.364 nan 8.370 nan 0.000 0.428 176 F N -2.052 117.792 119.950 -0.176 0.000 2.686 176 F HA 0.651 5.178 4.527 0.000 0.000 0.311 176 F C -1.816 173.901 175.800 -0.139 0.000 1.128 176 F CA -1.590 56.341 58.000 -0.116 0.000 0.946 176 F CB 0.790 39.804 39.000 0.024 0.000 1.336 176 F HN 0.193 nan 8.300 nan 0.000 0.457 177 W N 2.083 123.648 121.300 0.442 0.000 2.606 177 W HA 0.738 5.398 4.660 -0.000 0.000 0.332 177 W C -0.837 175.931 176.519 0.415 0.000 1.052 177 W CA -0.841 56.721 57.345 0.361 0.000 1.223 177 W CB 1.918 31.526 29.460 0.246 0.000 1.383 177 W HN 0.368 nan 8.180 nan 0.000 0.524 178 I N 4.365 125.315 120.570 0.632 0.000 2.287 178 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 178 I C -0.453 175.921 176.117 0.427 0.000 1.069 178 I CA -0.701 60.866 61.300 0.445 0.000 1.237 178 I CB 0.052 38.247 38.000 0.325 0.000 1.418 178 I HN -0.008 nan 8.210 nan 0.000 0.481 179 V N 6.436 126.583 119.914 0.388 0.000 2.398 179 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 179 V C 0.218 176.497 176.094 0.308 0.000 1.026 179 V CA -0.919 61.566 62.300 0.309 0.000 0.868 179 V CB 1.591 33.538 31.823 0.206 0.000 0.982 179 V HN 0.620 nan 8.190 nan 0.000 0.443 180 K N 4.046 124.564 120.400 0.197 0.000 2.276 180 K HA 0.290 4.610 4.320 -0.000 0.000 0.285 180 K C -0.327 176.145 176.600 -0.213 0.000 1.062 180 K CA -0.345 55.843 56.287 -0.164 0.000 0.918 180 K CB 0.572 33.026 32.500 -0.077 0.000 1.055 180 K HN 0.722 nan 8.250 nan 0.000 0.477 181 N N 0.873 119.382 118.700 -0.318 0.000 2.485 181 N HA 0.189 4.929 4.740 -0.000 0.000 0.280 181 N C -0.767 174.489 175.510 -0.424 0.000 1.205 181 N CA -0.521 52.276 53.050 -0.422 0.000 0.959 181 N CB 1.635 39.735 38.487 -0.646 0.000 1.206 181 N HN 0.549 nan 8.380 nan 0.000 0.545 182 S N 0.108 115.489 115.700 -0.531 0.000 2.525 182 S HA 0.268 4.738 4.470 -0.000 0.000 0.242 182 S C -0.365 174.065 174.600 -0.282 0.000 1.164 182 S CA -0.674 57.235 58.200 -0.485 0.000 1.154 182 S CB -0.502 62.233 63.200 -0.775 0.000 0.875 182 S HN 0.530 nan 8.310 nan 0.000 0.482 183 W N 2.031 123.125 121.300 -0.343 0.000 2.926 183 W HA 0.596 5.256 4.660 0.000 0.000 0.419 183 W C 1.090 177.534 176.519 -0.126 0.000 0.993 183 W CA -0.451 56.716 57.345 -0.296 0.000 2.025 183 W CB -0.389 28.787 29.460 -0.474 0.000 1.152 183 W HN 0.761 nan 8.180 nan 0.000 0.659 184 G N 0.761 109.608 108.800 0.077 0.000 2.712 184 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.683 184 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.683 184 G C 0.615 175.597 174.900 0.136 0.000 1.320 184 G CA -0.404 44.748 45.100 0.086 0.000 0.847 184 G HN 0.115 nan 8.290 nan 0.000 0.553 185 K N -0.029 120.439 120.400 0.113 0.000 2.366 185 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 185 K C 1.918 178.602 176.600 0.140 0.000 1.044 185 K CA 0.945 57.307 56.287 0.125 0.000 0.973 185 K CB -0.056 32.502 32.500 0.098 0.000 0.767 185 K HN 0.367 nan 8.250 nan 0.000 0.475 186 N N -0.295 118.493 118.700 0.147 0.000 2.515 186 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 186 N C -0.282 175.335 175.510 0.179 0.000 1.109 186 N CA 0.446 53.572 53.050 0.128 0.000 0.903 186 N CB 0.065 38.615 38.487 0.104 0.000 0.969 186 N HN 0.214 nan 8.380 nan 0.000 0.450 187 W N 1.289 122.634 121.300 0.075 0.000 2.438 187 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 187 W C 1.112 177.688 176.519 0.096 0.000 1.119 187 W CA 0.337 57.750 57.345 0.113 0.000 1.221 187 W CB 0.580 30.182 29.460 0.237 0.000 1.253 187 W HN 0.252 nan 8.180 nan 0.000 0.555 188 G N 3.547 111.790 108.800 -0.928 0.000 2.581 188 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.291 188 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.291 188 G C -0.284 174.423 174.900 -0.322 0.000 1.277 188 G CA 0.241 44.826 45.100 -0.858 0.000 0.959 188 G HN 0.695 nan 8.290 nan 0.000 0.554 189 E N 1.133 121.281 120.200 -0.087 0.000 1.856 189 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 189 E C 0.514 177.203 176.600 0.148 0.000 1.137 189 E CA 0.542 56.944 56.400 0.004 0.000 1.007 189 E CB -0.100 29.627 29.700 0.044 0.000 1.117 189 E HN 0.774 nan 8.360 nan 0.000 0.438 190 S N 1.841 117.607 115.700 0.109 0.000 3.641 190 S HA -0.219 4.251 4.470 -0.000 0.000 0.346 190 S C 1.060 175.814 174.600 0.257 0.000 1.074 190 S CA 0.573 58.877 58.200 0.173 0.000 1.026 190 S CB -1.391 61.915 63.200 0.176 0.000 0.908 190 S HN 1.031 nan 8.310 nan 0.000 0.479 191 G N -1.638 107.308 108.800 0.242 0.000 2.176 191 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G C -0.205 174.750 174.900 0.091 0.000 0.986 191 G CA 0.244 45.459 45.100 0.192 0.000 0.643 191 G HN 0.687 nan 8.290 nan 0.000 0.522 192 Y N -0.583 119.857 120.300 0.234 0.000 2.528 192 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 192 Y C 0.338 176.349 175.900 0.184 0.000 1.093 192 Y CA -0.974 57.249 58.100 0.206 0.000 1.134 192 Y CB 1.848 40.385 38.460 0.129 0.000 1.253 192 Y HN 0.265 nan 8.280 nan 0.000 0.478 193 I N 1.655 122.383 120.570 0.264 0.000 2.534 193 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 193 I C -1.175 174.908 176.117 -0.057 0.000 1.077 193 I CA -0.736 60.475 61.300 -0.148 0.000 1.051 193 I CB 1.065 38.756 38.000 -0.515 0.000 1.234 193 I HN 0.579 nan 8.210 nan 0.000 0.425 194 R N 6.418 126.872 120.500 -0.076 0.000 2.287 194 R HA 0.580 4.920 4.340 -0.000 0.000 0.327 194 R C -0.296 176.062 176.300 0.096 0.000 1.109 194 R CA -0.419 55.698 56.100 0.028 0.000 1.013 194 R CB 1.098 31.250 30.300 -0.246 0.000 1.126 194 R HN 0.688 nan 8.270 nan 0.000 0.503 195 A N 2.676 125.641 122.820 0.242 0.000 2.354 195 A HA 0.108 4.428 4.320 -0.000 0.000 0.269 195 A C 0.097 177.923 177.584 0.402 0.000 1.109 195 A CA -0.501 51.746 52.037 0.350 0.000 0.800 195 A CB 0.455 19.698 19.000 0.405 0.000 1.045 195 A HN 0.733 nan 8.150 nan 0.000 0.489 196 E N 0.772 121.159 120.200 0.311 0.000 2.452 196 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 196 E C 0.259 176.985 176.600 0.210 0.000 0.987 196 E CA 0.187 56.719 56.400 0.220 0.000 0.926 196 E CB 0.404 30.183 29.700 0.131 0.000 0.934 196 E HN 0.587 nan 8.360 nan 0.000 0.452 197 R N 3.037 123.535 120.500 -0.003 0.000 2.832 197 R HA 0.228 4.568 4.340 -0.000 0.000 0.271 197 R C -0.650 175.578 176.300 -0.119 0.000 0.996 197 R CA -0.460 55.502 56.100 -0.229 0.000 0.977 197 R CB 0.848 30.575 30.300 -0.956 0.000 1.168 197 R HN 0.704 nan 8.270 nan 0.000 0.482 198 N N 1.466 120.134 118.700 -0.052 0.000 2.746 198 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 198 N C -0.329 175.191 175.510 0.016 0.000 1.055 198 N CA 1.372 54.406 53.050 -0.027 0.000 0.699 198 N CB -1.461 36.964 38.487 -0.104 0.000 0.919 198 N HN 0.585 nan 8.380 nan 0.000 0.548 199 I N -2.893 117.717 120.570 0.067 0.000 3.502 199 I HA 0.336 4.506 4.170 -0.000 0.000 0.302 199 I C 1.651 177.801 176.117 0.055 0.000 1.170 199 I CA -0.746 60.591 61.300 0.062 0.000 0.953 199 I CB 0.659 38.711 38.000 0.087 0.000 1.475 199 I HN -0.185 nan 8.210 nan 0.000 0.657 200 E N 0.875 121.103 120.200 0.048 0.000 2.031 200 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 200 E C 0.525 177.157 176.600 0.054 0.000 0.994 200 E CA 1.072 57.497 56.400 0.043 0.000 0.800 200 E CB -0.225 29.496 29.700 0.035 0.000 0.752 200 E HN 0.555 nan 8.360 nan 0.000 0.447 201 N N 0.928 119.665 118.700 0.063 0.000 2.468 201 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 201 N C -1.995 173.566 175.510 0.084 0.000 1.199 201 N CA -0.998 52.095 53.050 0.072 0.000 0.928 201 N CB 0.994 39.525 38.487 0.074 0.000 1.059 201 N HN -0.146 nan 8.380 nan 0.000 0.467 202 P HA -0.059 nan 4.420 nan 0.000 0.223 202 P C 0.266 177.624 177.300 0.096 0.000 1.144 202 P CA 0.984 64.154 63.100 0.117 0.000 0.783 202 P CB 0.322 32.111 31.700 0.148 0.000 0.771 203 D N -0.823 119.619 120.400 0.071 0.000 2.363 203 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 203 D C 1.299 177.588 176.300 -0.018 0.000 0.994 203 D CA 0.966 54.939 54.000 -0.046 0.000 0.890 203 D CB -0.039 40.755 40.800 -0.010 0.000 0.906 203 D HN 0.117 nan 8.370 nan 0.000 0.530 204 G N 1.485 110.322 108.800 0.061 0.000 2.829 204 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.628 204 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.628 204 G C -0.301 174.681 174.900 0.137 0.000 1.412 204 G CA -0.661 44.512 45.100 0.122 0.000 0.864 204 G HN 0.173 nan 8.290 nan 0.000 0.544 205 K N -0.308 120.219 120.400 0.211 0.000 2.436 205 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 205 K C 1.161 177.891 176.600 0.217 0.000 1.044 205 K CA 0.837 57.267 56.287 0.237 0.000 1.028 205 K CB -0.739 31.960 32.500 0.332 0.000 0.919 205 K HN 1.684 nan 8.250 nan 0.000 0.474 206 c N 2.977 121.703 118.600 0.210 0.000 4.331 206 c HA -0.134 4.436 4.570 -0.000 0.000 0.293 206 c C 1.147 175.291 174.090 0.091 0.000 1.436 206 c CA 0.623 57.055 56.329 0.172 0.000 1.993 206 c CB -2.604 40.041 42.510 0.226 0.000 1.266 206 c HN 1.181 nan 8.230 nan 0.000 0.795 207 G N -0.423 108.418 108.800 0.068 0.000 2.221 207 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 207 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 207 G C 0.510 175.397 174.900 -0.022 0.000 1.041 207 G CA 0.374 45.480 45.100 0.010 0.000 0.807 207 G HN 1.008 nan 8.290 nan 0.000 0.502 208 I N 0.401 120.959 120.570 -0.020 0.000 2.567 208 I HA -0.091 4.079 4.170 -0.000 0.000 0.257 208 I C 2.568 178.596 176.117 -0.148 0.000 1.184 208 I CA 2.170 63.419 61.300 -0.086 0.000 1.451 208 I CB 0.139 38.045 38.000 -0.157 0.000 1.089 208 I HN 0.447 nan 8.210 nan 0.000 0.441 209 T N -3.181 111.280 114.554 -0.154 0.000 3.086 209 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 209 T C 1.706 176.232 174.700 -0.290 0.000 1.074 209 T CA -0.243 61.745 62.100 -0.187 0.000 0.988 209 T CB -0.119 68.664 68.868 -0.143 0.000 0.988 209 T HN 0.312 nan 8.240 nan 0.000 0.530 210 R N 0.234 120.533 120.500 -0.335 0.000 2.057 210 R HA 0.151 4.491 4.340 -0.000 0.000 0.229 210 R C -0.072 175.794 176.300 -0.724 0.000 1.136 210 R CA 1.067 56.800 56.100 -0.612 0.000 0.952 210 R CB -0.110 29.862 30.300 -0.547 0.000 0.848 210 R HN 0.422 nan 8.270 nan 0.000 0.430 211 F N 0.177 120.157 119.950 0.050 0.000 2.523 211 F HA 0.426 4.953 4.527 -0.000 0.000 0.322 211 F C -0.347 175.526 175.800 0.121 0.000 1.361 211 F CA -0.801 57.272 58.000 0.122 0.000 1.151 211 F CB 1.110 40.290 39.000 0.301 0.000 1.391 211 F HN -0.039 nan 8.300 nan 0.000 0.566 212 A N 1.214 124.140 122.820 0.175 0.000 2.301 212 A HA 0.847 5.167 4.320 -0.000 0.000 0.312 212 A C 0.048 177.748 177.584 0.192 0.000 1.182 212 A CA -0.200 51.934 52.037 0.162 0.000 0.826 212 A CB 0.730 19.773 19.000 0.071 0.000 1.134 212 A HN 0.494 nan 8.150 nan 0.000 0.501 213 S N 0.606 116.446 115.700 0.234 0.000 2.638 213 S HA 0.871 5.341 4.470 -0.000 0.000 0.274 213 S C -0.983 173.734 174.600 0.195 0.000 1.157 213 S CA -0.630 57.660 58.200 0.150 0.000 0.826 213 S CB 1.158 64.486 63.200 0.213 0.000 1.139 213 S HN 1.595 nan 8.310 nan 0.000 0.474 214 Y N -2.232 118.056 120.300 -0.020 0.000 2.571 214 Y HA 0.865 5.414 4.550 -0.000 0.000 0.341 214 Y C -3.359 172.271 175.900 -0.450 0.000 1.076 214 Y CA -2.669 55.333 58.100 -0.164 0.000 1.029 214 Y CB 0.823 39.246 38.460 -0.063 0.000 1.308 214 Y HN 0.546 nan 8.280 nan 0.000 0.461 215 P HA 0.280 nan 4.420 nan 0.000 0.282 215 P C -0.957 176.312 177.300 -0.052 0.000 1.249 215 P CA -0.333 62.520 63.100 -0.412 0.000 0.806 215 P CB 2.343 33.865 31.700 -0.295 0.000 0.984 216 V N 3.565 123.451 119.914 -0.047 0.000 2.417 216 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 216 V C 0.291 176.386 176.094 0.001 0.000 1.024 216 V CA -0.311 62.000 62.300 0.018 0.000 0.861 216 V CB 1.315 33.140 31.823 0.003 0.000 0.985 216 V HN 0.542 nan 8.190 nan 0.000 0.436 217 K N 4.476 124.878 120.400 0.003 0.000 2.579 217 K HA 0.529 4.849 4.320 -0.000 0.000 0.250 217 K C -0.459 176.139 176.600 -0.003 0.000 0.952 217 K CA -0.713 55.572 56.287 -0.003 0.000 0.857 217 K CB 1.443 33.938 32.500 -0.008 0.000 1.123 217 K HN 0.575 nan 8.250 nan 0.000 0.433 218 K N 0.000 120.399 120.400 -0.002 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 218 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543