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 3e1z_1_B DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.155 176.117 0.064 0.000 1.063 1 I CA 0.000 61.335 61.300 0.058 0.000 1.566 1 I CB 0.000 38.050 38.000 0.083 0.000 1.214 2 P HA 0.267 nan 4.420 nan 0.000 0.272 2 P C 0.289 177.627 177.300 0.063 0.000 1.240 2 P CA -0.332 62.779 63.100 0.019 0.000 0.791 2 P CB 0.837 32.493 31.700 -0.073 0.000 0.978 3 E N -0.479 119.730 120.200 0.015 0.000 2.106 3 E HA -0.116 4.234 4.350 0.000 0.000 0.192 3 E C -0.380 176.054 176.600 -0.277 0.000 0.984 3 E CA 0.889 57.245 56.400 -0.074 0.000 0.806 3 E CB 0.073 29.741 29.700 -0.052 0.000 0.750 3 E HN 0.468 nan 8.360 nan 0.000 0.458 4 Y N -1.066 119.145 120.300 -0.148 0.000 2.462 4 Y HA 0.465 5.015 4.550 0.000 0.000 0.346 4 Y C -0.654 174.918 175.900 -0.546 0.000 0.976 4 Y CA -1.025 56.876 58.100 -0.331 0.000 1.044 4 Y CB 2.254 40.602 38.460 -0.187 0.000 1.230 4 Y HN -0.326 nan 8.280 nan 0.000 0.455 5 V N 2.221 121.720 119.914 -0.692 0.000 2.760 5 V HA 0.465 4.586 4.120 0.000 0.000 0.309 5 V C -1.448 174.363 176.094 -0.472 0.000 1.077 5 V CA -0.747 61.133 62.300 -0.700 0.000 0.910 5 V CB 2.133 33.382 31.823 -0.956 0.000 1.008 5 V HN 0.758 nan 8.190 nan 0.000 0.424 6 D N 2.219 122.352 120.400 -0.444 0.000 2.319 6 D HA 0.225 4.865 4.640 0.000 0.000 0.237 6 D C 0.073 176.224 176.300 -0.249 0.000 1.353 6 D CA -0.441 53.411 54.000 -0.246 0.000 0.992 6 D CB 0.851 41.568 40.800 -0.138 0.000 1.368 6 D HN 0.484 nan 8.370 nan 0.000 0.564 7 W N 2.345 123.635 121.300 -0.017 0.000 2.468 7 W HA -0.023 4.637 4.660 0.000 0.000 0.262 7 W C 2.132 178.656 176.519 0.007 0.000 1.241 7 W CA 0.200 57.545 57.345 0.001 0.000 1.232 7 W CB 0.205 29.682 29.460 0.028 0.000 1.124 7 W HN 0.278 nan 8.180 nan 0.000 0.597 8 R N -0.035 120.561 120.500 0.160 0.000 2.148 8 R HA -0.134 4.207 4.340 0.000 0.000 0.227 8 R C 1.866 178.196 176.300 0.050 0.000 1.103 8 R CA 1.142 57.301 56.100 0.099 0.000 0.983 8 R CB -0.449 29.854 30.300 0.005 0.000 0.874 8 R HN 0.351 nan 8.270 nan 0.000 0.451 9 Q N 0.171 119.968 119.800 -0.005 0.000 2.369 9 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 9 Q C 1.030 177.025 176.000 -0.007 0.000 0.963 9 Q CA 0.769 56.552 55.803 -0.035 0.000 0.894 9 Q CB 0.373 29.055 28.738 -0.093 0.000 0.965 9 Q HN 0.049 nan 8.270 nan 0.000 0.475 10 K N -0.790 119.639 120.400 0.048 0.000 2.372 10 K HA 0.154 4.474 4.320 0.000 0.000 0.200 10 K C 0.693 177.382 176.600 0.149 0.000 1.022 10 K CA 0.536 56.886 56.287 0.105 0.000 1.125 10 K CB 1.099 33.718 32.500 0.199 0.000 0.855 10 K HN 0.274 nan 8.250 nan 0.000 0.524 11 G N 1.257 110.132 108.800 0.126 0.000 2.147 11 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 11 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 11 G C 0.654 175.633 174.900 0.132 0.000 1.005 11 G CA 0.424 45.589 45.100 0.108 0.000 0.713 11 G HN 0.398 nan 8.290 nan 0.000 0.515 12 A N -0.915 122.020 122.820 0.191 0.000 2.465 12 A HA 0.704 5.024 4.320 0.000 0.000 0.255 12 A C 0.550 178.216 177.584 0.136 0.000 1.274 12 A CA 0.821 52.953 52.037 0.158 0.000 0.920 12 A CB 0.714 19.823 19.000 0.181 0.000 1.033 12 A HN 1.060 nan 8.150 nan 0.000 0.516 13 V N 1.237 121.245 119.914 0.158 0.000 2.577 13 V HA 0.386 4.506 4.120 0.000 0.000 0.303 13 V C 0.416 176.594 176.094 0.141 0.000 1.042 13 V CA -0.300 62.099 62.300 0.165 0.000 0.872 13 V CB 1.581 33.544 31.823 0.233 0.000 0.998 13 V HN 0.489 nan 8.190 nan 0.000 0.423 14 T N 3.508 118.133 114.554 0.118 0.000 2.788 14 T HA 0.544 4.894 4.350 0.000 0.000 0.280 14 T C -2.446 172.322 174.700 0.114 0.000 0.984 14 T CA -1.641 60.515 62.100 0.093 0.000 0.972 14 T CB 1.098 70.003 68.868 0.062 0.000 1.039 14 T HN 0.433 nan 8.240 nan 0.000 0.530 15 P HA 0.220 nan 4.420 nan 0.000 0.271 15 P C -0.479 176.880 177.300 0.100 0.000 1.233 15 P CA -0.613 62.552 63.100 0.109 0.000 0.789 15 P CB 0.234 31.984 31.700 0.082 0.000 0.951 16 V N 2.908 122.882 119.914 0.101 0.000 2.655 16 V HA 0.030 4.151 4.120 0.000 0.000 0.300 16 V C 0.791 176.914 176.094 0.048 0.000 1.044 16 V CA 0.584 62.907 62.300 0.038 0.000 1.095 16 V CB -0.105 31.732 31.823 0.023 0.000 0.952 16 V HN 0.452 nan 8.190 nan 0.000 0.485 17 K N 3.219 123.641 120.400 0.036 0.000 2.211 17 K HA 0.470 4.790 4.320 0.000 0.000 0.237 17 K C -0.335 176.239 176.600 -0.043 0.000 1.002 17 K CA -0.943 55.379 56.287 0.060 0.000 0.885 17 K CB 0.943 33.577 32.500 0.223 0.000 1.136 17 K HN 0.579 nan 8.250 nan 0.000 0.448 18 N N 1.571 120.236 118.700 -0.058 0.000 2.491 18 N HA 0.038 4.778 4.740 0.000 0.000 0.274 18 N C 0.232 175.600 175.510 -0.236 0.000 1.023 18 N CA -0.160 52.825 53.050 -0.108 0.000 0.902 18 N CB 1.139 39.635 38.487 0.015 0.000 1.267 18 N HN 0.542 nan 8.380 nan 0.000 0.503 19 Q N 2.460 121.931 119.800 -0.547 0.000 2.488 19 Q HA 0.182 4.522 4.340 0.000 0.000 0.211 19 Q C 0.957 176.983 176.000 0.044 0.000 0.967 19 Q CA 0.489 55.927 55.803 -0.608 0.000 0.926 19 Q CB -0.042 28.143 28.738 -0.921 0.000 0.992 19 Q HN 0.667 nan 8.270 nan 0.000 0.506 20 G N 1.597 110.405 108.800 0.012 0.000 2.601 20 G HA2 -0.419 3.541 3.960 0.000 0.000 0.261 20 G HA3 -0.419 3.541 3.960 0.000 0.000 0.261 20 G C 0.510 175.388 174.900 -0.037 0.000 1.289 20 G CA 0.665 45.780 45.100 0.025 0.000 0.920 20 G HN 0.748 nan 8.290 nan 0.000 0.571 21 S N -1.408 114.274 115.700 -0.030 0.000 2.593 21 S HA 0.235 4.705 4.470 0.000 0.000 0.217 21 S C 1.488 176.076 174.600 -0.020 0.000 0.966 21 S CA 1.077 59.241 58.200 -0.061 0.000 0.914 21 S CB -0.505 62.658 63.200 -0.063 0.000 0.776 21 S HN 1.789 nan 8.310 nan 0.000 0.523 22 c N 3.035 121.657 118.600 0.037 0.000 2.657 22 c HA 0.580 5.150 4.570 0.000 0.000 0.420 22 c C 1.547 175.697 174.090 0.099 0.000 1.323 22 c CA -0.248 56.131 56.329 0.084 0.000 1.894 22 c CB -0.786 41.813 42.510 0.149 0.000 2.681 22 c HN 0.606 nan 8.230 nan 0.000 0.613 23 G N 4.330 113.202 108.800 0.120 0.000 3.316 23 G HA2 0.294 4.254 3.960 0.000 0.000 0.255 23 G HA3 0.294 4.254 3.960 0.000 0.000 0.255 23 G C 0.784 175.851 174.900 0.278 0.000 0.880 23 G CA 0.392 45.585 45.100 0.156 0.000 1.956 23 G HN 1.147 nan 8.290 nan 0.000 0.634 24 S N -1.193 114.622 115.700 0.191 0.000 2.593 24 S HA -0.048 4.422 4.470 0.000 0.000 0.236 24 S C 2.171 176.734 174.600 -0.063 0.000 0.991 24 S CA 0.269 58.480 58.200 0.019 0.000 0.963 24 S CB -0.800 62.513 63.200 0.188 0.000 0.865 24 S HN 0.736 nan 8.310 nan 0.000 0.488 25 C N 1.496 120.873 119.300 0.129 0.000 2.403 25 C HA -0.106 4.354 4.460 0.000 0.000 0.277 25 C C 2.738 177.791 174.990 0.105 0.000 1.248 25 C CA 0.659 59.777 59.018 0.166 0.000 1.762 25 C CB -2.170 25.782 27.740 0.353 0.000 2.014 25 C HN 0.873 nan 8.230 nan 0.000 0.486 26 W N 2.834 124.176 121.300 0.070 0.000 2.305 26 W HA -0.148 4.512 4.660 0.000 0.000 0.308 26 W C 2.155 178.666 176.519 -0.013 0.000 1.226 26 W CA 1.885 59.226 57.345 -0.007 0.000 1.253 26 W CB -1.560 27.846 29.460 -0.089 0.000 1.146 26 W HN 0.504 nan 8.180 nan 0.000 0.507 27 A N 0.252 122.547 122.820 -0.876 0.000 1.930 27 A HA 0.023 4.343 4.320 0.000 0.000 0.215 27 A C 1.880 179.178 177.584 -0.476 0.000 1.176 27 A CA 1.050 52.573 52.037 -0.855 0.000 0.632 27 A CB -1.264 16.990 19.000 -1.243 0.000 0.819 27 A HN 0.185 nan 8.150 nan 0.000 0.445 28 F N 0.248 119.969 119.950 -0.381 0.000 2.113 28 F HA -0.141 4.386 4.527 0.001 0.000 0.297 28 F C 2.991 178.689 175.800 -0.170 0.000 1.103 28 F CA 1.668 59.513 58.000 -0.258 0.000 1.248 28 F CB -0.529 38.328 39.000 -0.238 0.000 0.999 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 S N -0.001 115.724 115.700 0.042 0.000 2.359 29 S HA -0.283 4.188 4.470 0.000 0.000 0.223 29 S C 2.331 176.938 174.600 0.011 0.000 1.039 29 S CA 1.498 59.709 58.200 0.017 0.000 1.042 29 S CB -0.714 62.501 63.200 0.026 0.000 0.915 29 S HN 0.328 nan 8.310 nan 0.000 0.439 30 A N 0.648 123.459 122.820 -0.016 0.000 1.883 30 A HA -0.042 4.278 4.320 0.000 0.000 0.217 30 A C 2.398 179.954 177.584 -0.046 0.000 1.186 30 A CA 1.963 53.988 52.037 -0.019 0.000 0.624 30 A CB -1.141 17.835 19.000 -0.040 0.000 0.822 30 A HN 0.492 nan 8.150 nan 0.000 0.444 31 V N -0.177 119.677 119.914 -0.100 0.000 2.515 31 V HA -0.215 3.905 4.120 0.000 0.000 0.250 31 V C 2.572 178.659 176.094 -0.011 0.000 1.058 31 V CA 1.787 64.038 62.300 -0.081 0.000 1.064 31 V CB -0.622 31.102 31.823 -0.165 0.000 0.675 31 V HN 0.396 nan 8.190 nan 0.000 0.461 32 V N 1.011 120.925 119.914 -0.001 0.000 2.324 32 V HA -0.307 3.813 4.120 0.000 0.000 0.250 32 V C 2.807 178.916 176.094 0.025 0.000 1.060 32 V CA 2.671 64.992 62.300 0.034 0.000 1.042 32 V CB -1.451 30.400 31.823 0.046 0.000 0.650 32 V HN 0.839 nan 8.190 nan 0.000 0.450 33 T N -1.451 113.114 114.554 0.018 0.000 2.821 33 T HA -0.131 4.219 4.350 0.000 0.000 0.267 33 T C 1.838 176.523 174.700 -0.024 0.000 1.046 33 T CA 1.414 63.517 62.100 0.005 0.000 1.139 33 T CB -0.332 68.569 68.868 0.055 0.000 0.871 33 T HN 0.235 nan 8.240 nan 0.000 0.454 34 I N 2.064 122.615 120.570 -0.032 0.000 2.163 34 I HA -0.053 4.118 4.170 0.000 0.000 0.240 34 I C 2.654 178.760 176.117 -0.019 0.000 1.081 34 I CA 1.213 62.459 61.300 -0.090 0.000 1.353 34 I CB -1.471 36.413 38.000 -0.193 0.000 1.054 34 I HN 0.406 nan 8.210 nan 0.000 0.407 35 E N 0.765 121.033 120.200 0.113 0.000 2.070 35 E HA -0.217 4.133 4.350 0.000 0.000 0.197 35 E C 2.285 178.936 176.600 0.085 0.000 1.004 35 E CA 1.467 57.994 56.400 0.212 0.000 0.805 35 E CB -0.446 29.359 29.700 0.174 0.000 0.744 35 E HN 0.602 nan 8.360 nan 0.000 0.451 36 G N 1.045 109.841 108.800 -0.006 0.000 2.433 36 G HA2 -0.260 3.701 3.960 0.000 0.000 0.216 36 G HA3 -0.260 3.701 3.960 0.000 0.000 0.216 36 G C 1.572 176.362 174.900 -0.182 0.000 1.186 36 G CA 0.625 45.650 45.100 -0.126 0.000 0.779 36 G HN 0.166 nan 8.290 nan 0.000 0.543 37 I N 1.016 121.499 120.570 -0.144 0.000 2.315 37 I HA -0.039 4.131 4.170 0.000 0.000 0.248 37 I C 2.337 178.412 176.117 -0.069 0.000 1.117 37 I CA 0.404 61.624 61.300 -0.134 0.000 1.404 37 I CB -0.084 37.863 38.000 -0.088 0.000 1.071 37 I HN 0.048 nan 8.210 nan 0.000 0.419 38 I N 0.469 121.027 120.570 -0.020 0.000 2.286 38 I HA -0.248 3.922 4.170 0.000 0.000 0.248 38 I C 2.370 178.520 176.117 0.055 0.000 1.115 38 I CA 1.244 62.569 61.300 0.041 0.000 1.392 38 I CB -1.429 36.652 38.000 0.135 0.000 1.065 38 I HN 0.269 nan 8.210 nan 0.000 0.418 39 K N 1.822 122.247 120.400 0.043 0.000 2.057 39 K HA -0.076 4.244 4.320 0.000 0.000 0.206 39 K C 1.994 178.607 176.600 0.022 0.000 1.050 39 K CA 1.344 57.658 56.287 0.045 0.000 0.935 39 K CB -0.434 32.096 32.500 0.050 0.000 0.715 39 K HN 0.221 nan 8.250 nan 0.000 0.439 40 I N 0.552 121.097 120.570 -0.041 0.000 2.208 40 I HA -0.295 3.875 4.170 0.000 0.000 0.245 40 I C 2.266 178.384 176.117 0.003 0.000 1.097 40 I CA 1.157 62.432 61.300 -0.041 0.000 1.363 40 I CB -0.168 37.723 38.000 -0.181 0.000 1.051 40 I HN 0.140 nan 8.210 nan 0.000 0.413 41 R N 0.081 120.579 120.500 -0.004 0.000 2.080 41 R HA -0.020 4.321 4.340 0.000 0.000 0.222 41 R C 2.257 178.575 176.300 0.030 0.000 1.107 41 R CA 1.890 57.998 56.100 0.013 0.000 0.980 41 R CB -1.034 29.269 30.300 0.006 0.000 0.879 41 R HN 0.464 nan 8.270 nan 0.000 0.439 42 T N -4.007 110.572 114.554 0.041 0.000 2.990 42 T HA 0.213 4.564 4.350 0.000 0.000 0.250 42 T C 1.356 176.089 174.700 0.055 0.000 1.041 42 T CA 0.808 62.939 62.100 0.053 0.000 1.010 42 T CB 0.654 69.566 68.868 0.072 0.000 1.003 42 T HN 0.353 nan 8.240 nan 0.000 0.499 43 G N 1.402 110.235 108.800 0.055 0.000 2.179 43 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 43 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 43 G C -0.203 174.731 174.900 0.058 0.000 0.977 43 G CA 0.041 45.174 45.100 0.056 0.000 0.641 43 G HN 0.692 nan 8.290 nan 0.000 0.533 44 N N -0.265 118.476 118.700 0.068 0.000 2.400 44 N HA 0.615 5.355 4.740 0.000 0.000 0.288 44 N C -0.643 174.915 175.510 0.080 0.000 1.024 44 N CA -0.653 52.438 53.050 0.068 0.000 0.894 44 N CB 2.005 40.539 38.487 0.079 0.000 1.173 44 N HN 0.186 nan 8.380 nan 0.000 0.487 45 L N 2.538 123.794 121.223 0.056 0.000 2.261 45 L HA 0.430 4.770 4.340 0.000 0.000 0.289 45 L C -0.914 175.961 176.870 0.008 0.000 1.059 45 L CA -0.085 54.788 54.840 0.055 0.000 0.816 45 L CB -0.371 41.717 42.059 0.049 0.000 1.191 45 L HN 0.584 nan 8.230 nan 0.000 0.431 46 N N 2.902 121.604 118.700 0.003 0.000 2.402 46 N HA 0.512 5.252 4.740 0.000 0.000 0.294 46 N C -1.297 174.061 175.510 -0.253 0.000 1.203 46 N CA -0.934 52.010 53.050 -0.177 0.000 0.838 46 N CB 1.395 39.745 38.487 -0.229 0.000 1.306 46 N HN 0.529 nan 8.380 nan 0.000 0.510 47 E N 0.477 120.484 120.200 -0.321 0.000 2.191 47 E HA 0.313 4.663 4.350 0.000 0.000 0.278 47 E C -1.150 175.222 176.600 -0.381 0.000 0.972 47 E CA -0.401 55.863 56.400 -0.227 0.000 0.804 47 E CB 1.235 30.873 29.700 -0.104 0.000 1.110 47 E HN 0.414 nan 8.360 nan 0.000 0.394 48 Y N -0.008 120.335 120.300 0.071 0.000 2.621 48 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 48 Y C 0.435 176.302 175.900 -0.054 0.000 1.074 48 Y CA -0.965 57.162 58.100 0.045 0.000 1.149 48 Y CB 1.835 40.290 38.460 -0.009 0.000 1.302 48 Y HN 0.318 nan 8.280 nan 0.000 0.501 49 S N 0.683 116.440 115.700 0.095 0.000 2.404 49 S HA 0.200 4.670 4.470 0.000 0.000 0.309 49 S C 0.419 174.877 174.600 -0.237 0.000 1.076 49 S CA -0.529 57.634 58.200 -0.062 0.000 1.095 49 S CB 0.227 63.395 63.200 -0.054 0.000 0.972 49 S HN 0.697 nan 8.310 nan 0.000 0.484 50 E N 3.020 122.994 120.200 -0.377 0.000 2.077 50 E HA -0.167 4.183 4.350 0.000 0.000 0.193 50 E C 1.899 178.275 176.600 -0.373 0.000 0.989 50 E CA 1.193 57.247 56.400 -0.577 0.000 0.800 50 E CB -0.122 28.834 29.700 -1.240 0.000 0.746 50 E HN 0.709 nan 8.360 nan 0.000 0.452 51 Q N 0.993 120.684 119.800 -0.182 0.000 2.061 51 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 51 Q C 1.973 177.707 176.000 -0.443 0.000 0.984 51 Q CA 2.100 57.825 55.803 -0.130 0.000 0.846 51 Q CB -0.201 28.546 28.738 0.014 0.000 0.902 51 Q HN 0.405 nan 8.270 nan 0.000 0.421 52 E N -0.724 118.955 120.200 -0.867 0.000 2.085 52 E HA -0.205 4.145 4.350 0.000 0.000 0.194 52 E C 1.859 178.258 176.600 -0.336 0.000 0.994 52 E CA 1.413 57.258 56.400 -0.925 0.000 0.801 52 E CB -0.192 29.034 29.700 -0.789 0.000 0.743 52 E HN 0.468 nan 8.360 nan 0.000 0.453 53 L N 0.142 121.198 121.223 -0.278 0.000 2.056 53 L HA -0.172 4.168 4.340 0.000 0.000 0.207 53 L C 2.582 179.432 176.870 -0.034 0.000 1.078 53 L CA 0.353 55.100 54.840 -0.156 0.000 0.749 53 L CB -0.459 41.432 42.059 -0.281 0.000 0.901 53 L HN 0.243 nan 8.230 nan 0.000 0.433 54 L N 0.173 121.306 121.223 -0.150 0.000 1.990 54 L HA -0.272 4.068 4.340 0.000 0.000 0.213 54 L C 2.122 179.054 176.870 0.103 0.000 1.072 54 L CA 1.994 56.857 54.840 0.037 0.000 0.755 54 L CB -0.670 41.384 42.059 -0.009 0.000 0.889 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 D N -1.886 118.528 120.400 0.023 0.000 2.194 55 D HA -0.080 4.560 4.640 0.000 0.000 0.204 55 D C 2.025 178.362 176.300 0.061 0.000 0.964 55 D CA 1.414 55.450 54.000 0.060 0.000 0.846 55 D CB -0.111 40.763 40.800 0.123 0.000 0.962 55 D HN 0.418 nan 8.370 nan 0.000 0.490 56 c N 0.272 118.896 118.600 0.040 0.000 3.065 56 c HA 0.128 4.698 4.570 0.000 0.000 0.285 56 c C 0.791 174.889 174.090 0.013 0.000 1.257 56 c CA -0.910 55.433 56.329 0.023 0.000 1.691 56 c CB -0.037 42.477 42.510 0.007 0.000 2.089 56 c HN 0.112 nan 8.230 nan 0.000 0.630 57 D N 1.193 121.627 120.400 0.058 0.000 2.352 57 D HA 0.128 4.768 4.640 0.000 0.000 0.245 57 D C 1.158 177.411 176.300 -0.078 0.000 1.224 57 D CA 0.121 54.136 54.000 0.025 0.000 0.879 57 D CB 0.426 41.295 40.800 0.114 0.000 1.057 57 D HN 0.298 nan 8.370 nan 0.000 0.491 58 R N 2.422 122.870 120.500 -0.086 0.000 2.235 58 R HA 0.064 4.404 4.340 0.000 0.000 0.213 58 R C 1.777 177.939 176.300 -0.230 0.000 1.059 58 R CA 0.658 56.677 56.100 -0.135 0.000 0.997 58 R CB 0.359 30.616 30.300 -0.071 0.000 0.884 58 R HN 0.350 nan 8.270 nan 0.000 0.462 59 R N -0.238 120.133 120.500 -0.216 0.000 2.153 59 R HA 0.101 4.441 4.340 0.000 0.000 0.218 59 R C 0.571 176.599 176.300 -0.453 0.000 1.072 59 R CA 0.426 56.379 56.100 -0.244 0.000 0.990 59 R CB 0.236 30.456 30.300 -0.134 0.000 0.889 59 R HN -0.002 nan 8.270 nan 0.000 0.452 60 S N -0.753 114.595 115.700 -0.585 0.000 2.713 60 S HA 0.258 4.728 4.470 0.000 0.000 0.277 60 S C -0.345 173.785 174.600 -0.783 0.000 1.168 60 S CA -0.484 57.237 58.200 -0.799 0.000 0.994 60 S CB 0.542 62.937 63.200 -1.341 0.000 1.054 60 S HN 0.152 nan 8.310 nan 0.000 0.555 61 Y N 1.048 121.126 120.300 -0.369 0.000 2.669 61 Y HA 0.395 4.945 4.550 0.000 0.000 0.302 61 Y C 1.327 177.221 175.900 -0.010 0.000 1.000 61 Y CA 0.141 58.149 58.100 -0.153 0.000 1.222 61 Y CB -0.047 38.320 38.460 -0.155 0.000 1.209 61 Y HN 1.026 nan 8.280 nan 0.000 0.571 62 G N 0.164 109.084 108.800 0.199 0.000 2.583 62 G HA2 -0.373 3.587 3.960 0.000 0.000 0.292 62 G HA3 -0.373 3.587 3.960 0.000 0.000 0.292 62 G C 1.048 176.170 174.900 0.371 0.000 1.203 62 G CA 0.299 45.579 45.100 0.300 0.000 0.987 62 G HN 0.389 nan 8.290 nan 0.000 0.554 63 c N 1.696 120.429 118.600 0.223 0.000 2.539 63 c HA 0.181 4.751 4.570 0.000 0.000 0.271 63 c C 2.032 176.220 174.090 0.162 0.000 1.412 63 c CA 0.692 57.140 56.329 0.199 0.000 1.729 63 c CB -1.468 41.107 42.510 0.108 0.000 1.739 63 c HN 0.550 nan 8.230 nan 0.000 0.570 64 N N 1.032 119.820 118.700 0.147 0.000 2.314 64 N HA 0.264 5.004 4.740 0.000 0.000 0.200 64 N C 0.813 176.341 175.510 0.030 0.000 1.135 64 N CA 0.869 53.960 53.050 0.068 0.000 0.835 64 N CB 0.422 38.929 38.487 0.033 0.000 0.989 64 N HN 0.635 nan 8.380 nan 0.000 0.478 65 G N -1.187 107.672 108.800 0.097 0.000 2.555 65 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 65 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 65 G C -0.443 174.066 174.900 -0.652 0.000 1.275 65 G CA -0.607 44.436 45.100 -0.094 0.000 0.871 65 G HN 0.512 nan 8.290 nan 0.000 0.603 66 G N -1.543 106.542 108.800 -1.192 0.000 2.427 66 G HA2 0.704 4.664 3.960 0.000 0.000 0.306 66 G HA3 0.704 4.664 3.960 0.000 0.000 0.306 66 G C -2.192 171.884 174.900 -1.373 0.000 1.280 66 G CA -0.393 43.540 45.100 -1.945 0.000 0.837 66 G HN 1.299 nan 8.290 nan 0.000 0.482 67 Y N -0.061 119.689 120.300 -0.916 0.000 2.373 67 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 67 Y C -1.771 173.866 175.900 -0.438 0.000 0.979 67 Y CA -1.953 55.740 58.100 -0.679 0.000 1.080 67 Y CB 2.662 40.331 38.460 -1.318 0.000 1.190 67 Y HN 0.274 nan 8.280 nan 0.000 0.446 68 P HA -0.209 nan 4.420 nan 0.000 0.216 68 P C 1.653 178.864 177.300 -0.148 0.000 1.150 68 P CA 2.161 65.284 63.100 0.039 0.000 0.843 68 P CB 0.008 31.769 31.700 0.102 0.000 0.787 69 W N -0.967 120.101 121.300 -0.386 0.000 2.363 69 W HA -0.065 4.595 4.660 0.000 0.000 0.296 69 W C 1.837 178.187 176.519 -0.282 0.000 1.212 69 W CA 1.002 57.930 57.345 -0.694 0.000 1.260 69 W CB -1.838 26.703 29.460 -1.532 0.000 1.131 69 W HN -0.030 nan 8.180 nan 0.000 0.530 70 S N 1.628 116.867 115.700 -0.767 0.000 2.368 70 S HA -0.049 4.421 4.470 0.000 0.000 0.224 70 S C 2.252 176.765 174.600 -0.145 0.000 1.029 70 S CA 2.005 59.853 58.200 -0.587 0.000 0.988 70 S CB -0.643 61.921 63.200 -1.060 0.000 0.838 70 S HN 0.302 nan 8.310 nan 0.000 0.462 71 A N 1.656 124.452 122.820 -0.040 0.000 1.877 71 A HA 0.024 4.345 4.320 0.000 0.000 0.216 71 A C 2.196 179.787 177.584 0.011 0.000 1.186 71 A CA 1.495 53.582 52.037 0.084 0.000 0.620 71 A CB -0.874 18.215 19.000 0.148 0.000 0.822 71 A HN 0.577 nan 8.150 nan 0.000 0.443 72 L N -1.107 120.115 121.223 -0.001 0.000 2.083 72 L HA -0.248 4.092 4.340 0.000 0.000 0.209 72 L C 2.888 179.760 176.870 0.004 0.000 1.083 72 L CA 1.818 56.657 54.840 -0.001 0.000 0.752 72 L CB -0.566 41.508 42.059 0.025 0.000 0.899 72 L HN 0.564 nan 8.230 nan 0.000 0.433 73 Q N 0.028 119.855 119.800 0.045 0.000 2.084 73 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 73 Q C 2.249 178.262 176.000 0.021 0.000 0.978 73 Q CA 1.424 57.260 55.803 0.055 0.000 0.844 73 Q CB -0.051 28.779 28.738 0.154 0.000 0.898 73 Q HN 0.349 nan 8.270 nan 0.000 0.426 74 L N -0.171 121.080 121.223 0.048 0.000 2.046 74 L HA -0.147 4.193 4.340 0.000 0.000 0.208 74 L C 2.038 178.931 176.870 0.038 0.000 1.077 74 L CA 1.579 56.479 54.840 0.100 0.000 0.747 74 L CB -0.622 41.501 42.059 0.106 0.000 0.896 74 L HN 0.080 nan 8.230 nan 0.000 0.432 75 V N 0.063 119.956 119.914 -0.036 0.000 2.515 75 V HA -0.207 3.914 4.120 0.000 0.000 0.250 75 V C 2.768 178.756 176.094 -0.176 0.000 1.058 75 V CA 1.384 63.612 62.300 -0.119 0.000 1.064 75 V CB -1.284 30.451 31.823 -0.146 0.000 0.675 75 V HN 0.608 nan 8.190 nan 0.000 0.461 76 A N -0.856 121.883 122.820 -0.135 0.000 1.969 76 A HA -0.243 4.078 4.320 0.000 0.000 0.218 76 A C 2.226 179.684 177.584 -0.210 0.000 1.169 76 A CA 1.872 53.816 52.037 -0.154 0.000 0.635 76 A CB -0.314 18.627 19.000 -0.099 0.000 0.810 76 A HN 0.587 nan 8.150 nan 0.000 0.445 77 Q N -2.710 116.945 119.800 -0.243 0.000 2.204 77 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 77 Q C 0.960 176.597 176.000 -0.605 0.000 0.946 77 Q CA 1.132 56.666 55.803 -0.449 0.000 0.859 77 Q CB 0.113 28.522 28.738 -0.548 0.000 0.946 77 Q HN 0.722 nan 8.270 nan 0.000 0.474 78 Y N -1.515 118.692 120.300 -0.154 0.000 2.423 78 Y HA 0.377 4.927 4.550 0.000 0.000 0.257 78 Y C 0.781 176.469 175.900 -0.353 0.000 1.087 78 Y CA 0.344 58.349 58.100 -0.159 0.000 1.258 78 Y CB 1.395 39.820 38.460 -0.059 0.000 1.237 78 Y HN 0.228 nan 8.280 nan 0.000 0.517 79 G N 1.460 110.064 108.800 -0.327 0.000 2.698 79 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 79 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 79 G C -1.089 173.652 174.900 -0.264 0.000 1.345 79 G CA -0.299 44.464 45.100 -0.562 0.000 0.871 79 G HN 0.278 nan 8.290 nan 0.000 0.540 80 I N -0.844 119.567 120.570 -0.264 0.000 2.842 80 I HA 0.595 4.765 4.170 0.000 0.000 0.297 80 I C -0.375 175.667 176.117 -0.125 0.000 1.380 80 I CA -1.022 60.191 61.300 -0.145 0.000 1.018 80 I CB 1.919 39.823 38.000 -0.160 0.000 1.311 80 I HN 0.833 nan 8.210 nan 0.000 0.439 81 H N 4.187 123.320 119.070 0.104 0.000 2.508 81 H HA 0.440 4.996 4.556 0.000 0.000 0.344 81 H C -1.169 174.262 175.328 0.172 0.000 1.192 81 H CA 0.046 56.161 56.048 0.112 0.000 1.290 81 H CB 0.869 30.758 29.762 0.213 0.000 1.571 81 H HN 0.319 nan 8.280 nan 0.000 0.555 82 Y N 0.561 121.065 120.300 0.339 0.000 2.550 82 Y HA -0.058 4.492 4.550 0.000 0.000 0.343 82 Y C 2.020 177.985 175.900 0.108 0.000 1.245 82 Y CA 0.078 58.236 58.100 0.097 0.000 1.462 82 Y CB 0.313 38.783 38.460 0.018 0.000 1.340 82 Y HN 0.608 nan 8.280 nan 0.000 0.604 83 R N 1.355 121.972 120.500 0.195 0.000 2.096 83 R HA -0.255 4.085 4.340 0.000 0.000 0.240 83 R C 1.594 177.979 176.300 0.142 0.000 1.139 83 R CA 2.196 58.371 56.100 0.126 0.000 0.952 83 R CB -0.191 30.132 30.300 0.038 0.000 0.854 83 R HN 0.938 nan 8.270 nan 0.000 0.436 84 N N -1.157 117.607 118.700 0.107 0.000 2.309 84 N HA -0.103 4.637 4.740 0.000 0.000 0.182 84 N C 1.218 176.796 175.510 0.112 0.000 1.018 84 N CA 1.805 54.904 53.050 0.081 0.000 0.876 84 N CB -0.640 37.859 38.487 0.020 0.000 0.972 84 N HN 0.075 nan 8.380 nan 0.000 0.434 85 T N -1.519 113.144 114.554 0.182 0.000 2.904 85 T HA -0.094 4.256 4.350 0.000 0.000 0.267 85 T C -0.377 174.399 174.700 0.127 0.000 1.059 85 T CA 0.973 63.165 62.100 0.154 0.000 1.137 85 T CB -0.234 68.771 68.868 0.228 0.000 0.879 85 T HN 0.317 nan 8.240 nan 0.000 0.467 86 Y N 2.432 122.767 120.300 0.058 0.000 2.513 86 Y HA 0.332 4.882 4.550 0.000 0.000 0.341 86 Y C -2.852 173.081 175.900 0.055 0.000 1.075 86 Y CA -3.831 54.288 58.100 0.031 0.000 1.190 86 Y CB 0.932 39.413 38.460 0.034 0.000 1.111 86 Y HN -0.002 nan 8.280 nan 0.000 0.644 87 P HA 0.040 nan 4.420 nan 0.000 0.274 87 P C -0.663 176.778 177.300 0.234 0.000 1.237 87 P CA -0.038 63.185 63.100 0.206 0.000 0.793 87 P CB 1.034 32.815 31.700 0.134 0.000 0.977 88 Y N 1.393 121.734 120.300 0.068 0.000 2.544 88 Y HA 0.014 4.564 4.550 0.000 0.000 0.330 88 Y C 1.358 177.301 175.900 0.073 0.000 1.136 88 Y CA 0.618 58.752 58.100 0.057 0.000 1.417 88 Y CB 0.372 38.880 38.460 0.079 0.000 1.229 88 Y HN 0.457 nan 8.280 nan 0.000 0.532 89 E N 3.028 122.956 120.200 -0.454 0.000 2.465 89 E HA 0.182 4.532 4.350 0.000 0.000 0.209 89 E C 1.231 177.478 176.600 -0.588 0.000 0.951 89 E CA 0.399 56.580 56.400 -0.365 0.000 0.997 89 E CB 0.505 30.105 29.700 -0.167 0.000 1.025 89 E HN 1.027 nan 8.360 nan 0.000 0.500 90 G N 2.037 110.091 108.800 -1.244 0.000 2.179 90 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 90 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 90 G C -0.124 174.604 174.900 -0.288 0.000 1.010 90 G CA 0.650 45.262 45.100 -0.813 0.000 0.736 90 G HN 0.286 nan 8.290 nan 0.000 0.513 91 V N -1.101 118.668 119.914 -0.243 0.000 3.012 91 V HA 0.688 4.808 4.120 0.000 0.000 0.307 91 V C -0.080 175.967 176.094 -0.079 0.000 1.166 91 V CA -0.433 61.801 62.300 -0.109 0.000 0.974 91 V CB 2.010 33.776 31.823 -0.095 0.000 1.040 91 V HN 0.506 nan 8.190 nan 0.000 0.428 92 Q N 4.346 124.124 119.800 -0.035 0.000 2.314 92 Q HA 0.519 4.859 4.340 0.000 0.000 0.258 92 Q C -0.342 175.609 176.000 -0.082 0.000 0.954 92 Q CA -0.090 55.698 55.803 -0.025 0.000 0.890 92 Q CB 0.998 29.740 28.738 0.007 0.000 1.210 92 Q HN 0.759 nan 8.270 nan 0.000 0.410 93 R N 1.510 121.968 120.500 -0.071 0.000 3.121 93 R HA 0.375 4.715 4.340 0.000 0.000 0.242 93 R C -1.080 175.140 176.300 -0.134 0.000 1.402 93 R CA -0.803 55.203 56.100 -0.156 0.000 1.042 93 R CB 0.806 31.068 30.300 -0.063 0.000 1.410 93 R HN 0.503 nan 8.270 nan 0.000 0.494 94 Y N 0.028 120.352 120.300 0.040 0.000 2.480 94 Y HA 0.034 4.584 4.550 0.000 0.000 0.338 94 Y C 0.633 176.577 175.900 0.074 0.000 1.220 94 Y CA -0.398 57.725 58.100 0.038 0.000 1.430 94 Y CB 0.471 38.939 38.460 0.014 0.000 1.311 94 Y HN 0.365 nan 8.280 nan 0.000 0.575 95 c N 4.761 123.512 118.600 0.251 0.000 2.657 95 c HA 0.189 4.759 4.570 0.000 0.000 0.404 95 c C 1.152 175.347 174.090 0.174 0.000 1.369 95 c CA -0.474 55.979 56.329 0.207 0.000 1.665 95 c CB -1.306 41.277 42.510 0.122 0.000 2.453 95 c HN 0.898 nan 8.230 nan 0.000 0.599 96 R N 3.135 123.758 120.500 0.205 0.000 2.586 96 R HA 0.074 4.414 4.340 0.000 0.000 0.336 96 R C 1.974 178.242 176.300 -0.053 0.000 1.060 96 R CA 0.448 56.536 56.100 -0.021 0.000 1.079 96 R CB 0.338 30.489 30.300 -0.248 0.000 1.317 96 R HN 0.930 nan 8.270 nan 0.000 0.568 97 S N 0.342 116.139 115.700 0.162 0.000 2.368 97 S HA -0.179 4.291 4.470 0.000 0.000 0.225 97 S C 1.862 176.513 174.600 0.086 0.000 1.030 97 S CA 0.748 59.067 58.200 0.198 0.000 0.999 97 S CB -0.065 63.319 63.200 0.306 0.000 0.844 97 S HN 0.198 nan 8.310 nan 0.000 0.459 98 R N 1.576 122.110 120.500 0.055 0.000 2.189 98 R HA 0.088 4.428 4.340 0.000 0.000 0.223 98 R C 1.938 178.231 176.300 -0.012 0.000 1.092 98 R CA 1.285 57.407 56.100 0.036 0.000 0.989 98 R CB -0.291 30.019 30.300 0.017 0.000 0.876 98 R HN 0.658 nan 8.270 nan 0.000 0.457 99 E N -0.449 119.711 120.200 -0.066 0.000 2.489 99 E HA -0.035 4.315 4.350 0.000 0.000 0.193 99 E C 0.664 177.186 176.600 -0.129 0.000 1.057 99 E CA 0.491 56.835 56.400 -0.094 0.000 0.866 99 E CB 0.335 29.963 29.700 -0.121 0.000 0.916 99 E HN 0.138 nan 8.360 nan 0.000 0.500 100 K N 0.471 120.762 120.400 -0.181 0.000 2.440 100 K HA 0.167 4.488 4.320 0.000 0.000 0.206 100 K C 0.386 176.943 176.600 -0.072 0.000 1.025 100 K CA 0.103 56.226 56.287 -0.273 0.000 1.135 100 K CB 1.083 33.186 32.500 -0.662 0.000 0.856 100 K HN 0.183 nan 8.250 nan 0.000 0.502 101 G N 2.163 110.984 108.800 0.037 0.000 2.752 101 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 101 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 101 G C -2.590 172.455 174.900 0.242 0.000 1.367 101 G CA -1.118 44.045 45.100 0.105 0.000 0.879 101 G HN 0.043 nan 8.290 nan 0.000 0.563 102 P HA 0.402 nan 4.420 nan 0.000 0.269 102 P C 0.067 177.295 177.300 -0.120 0.000 1.215 102 P CA 0.009 63.068 63.100 -0.068 0.000 0.780 102 P CB 0.092 31.667 31.700 -0.209 0.000 0.898 103 Y N 0.118 120.290 120.300 -0.214 0.000 2.511 103 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 103 Y C 1.409 177.108 175.900 -0.336 0.000 1.257 103 Y CA -0.603 57.159 58.100 -0.563 0.000 1.469 103 Y CB -0.607 37.620 38.460 -0.388 0.000 1.353 103 Y HN 0.442 nan 8.280 nan 0.000 0.617 104 A N 2.191 124.924 122.820 -0.146 0.000 1.903 104 A HA 0.538 4.859 4.320 0.000 0.000 0.213 104 A C 0.974 178.571 177.584 0.021 0.000 1.185 104 A CA 0.974 52.868 52.037 -0.239 0.000 0.628 104 A CB -0.709 17.767 19.000 -0.873 0.000 0.830 104 A HN 1.248 nan 8.150 nan 0.000 0.446 105 A N -1.114 121.731 122.820 0.041 0.000 2.556 105 A HA 0.679 4.999 4.320 0.000 0.000 0.294 105 A C -0.660 176.762 177.584 -0.270 0.000 1.091 105 A CA -0.528 51.477 52.037 -0.054 0.000 0.704 105 A CB 1.195 20.016 19.000 -0.298 0.000 1.300 105 A HN 0.269 nan 8.150 nan 0.000 0.406 106 K N 0.469 120.688 120.400 -0.301 0.000 2.502 106 K HA 0.659 4.979 4.320 0.000 0.000 0.257 106 K C -0.414 176.032 176.600 -0.257 0.000 0.938 106 K CA -0.152 55.857 56.287 -0.463 0.000 0.819 106 K CB 2.001 34.036 32.500 -0.774 0.000 1.333 106 K HN 0.954 nan 8.250 nan 0.000 0.434 107 T N -0.997 113.419 114.554 -0.230 0.000 2.884 107 T HA 0.304 4.654 4.350 0.000 0.000 0.277 107 T C 0.335 174.963 174.700 -0.120 0.000 0.976 107 T CA -0.564 61.449 62.100 -0.145 0.000 0.956 107 T CB 0.955 69.749 68.868 -0.122 0.000 1.113 107 T HN 0.495 nan 8.240 nan 0.000 0.554 108 D N -0.347 120.008 120.400 -0.076 0.000 2.367 108 D HA 0.343 4.983 4.640 0.000 0.000 0.207 108 D C 0.980 177.246 176.300 -0.057 0.000 1.034 108 D CA 0.567 54.530 54.000 -0.061 0.000 0.861 108 D CB 0.624 41.404 40.800 -0.034 0.000 0.943 108 D HN 0.901 nan 8.370 nan 0.000 0.515 109 G N -0.601 108.167 108.800 -0.054 0.000 2.317 109 G HA2 0.358 4.318 3.960 0.000 0.000 0.293 109 G HA3 0.358 4.318 3.960 0.000 0.000 0.293 109 G C -1.928 172.946 174.900 -0.044 0.000 1.287 109 G CA -0.607 44.464 45.100 -0.049 0.000 0.850 109 G HN -0.063 nan 8.290 nan 0.000 0.515 110 V N 0.106 119.994 119.914 -0.042 0.000 2.760 110 V HA 0.777 4.897 4.120 0.000 0.000 0.309 110 V C -0.184 175.851 176.094 -0.098 0.000 1.077 110 V CA -0.820 61.461 62.300 -0.033 0.000 0.910 110 V CB 1.872 33.735 31.823 0.066 0.000 1.008 110 V HN 0.814 nan 8.190 nan 0.000 0.424 111 R N 2.041 122.345 120.500 -0.327 0.000 2.686 111 R HA 0.550 4.890 4.340 0.000 0.000 0.286 111 R C -0.905 175.048 176.300 -0.577 0.000 0.969 111 R CA -0.704 55.105 56.100 -0.484 0.000 0.898 111 R CB 2.674 32.562 30.300 -0.686 0.000 1.183 111 R HN 0.783 nan 8.270 nan 0.000 0.456 112 Q N 2.009 121.515 119.800 -0.490 0.000 2.241 112 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 112 Q C -0.727 175.042 176.000 -0.385 0.000 0.917 112 Q CA -0.629 54.693 55.803 -0.802 0.000 0.919 112 Q CB 1.644 29.846 28.738 -0.894 0.000 1.237 112 Q HN 0.355 nan 8.270 nan 0.000 0.434 113 V N 3.911 123.662 119.914 -0.271 0.000 2.715 113 V HA -0.023 4.097 4.120 0.000 0.000 0.299 113 V C 0.336 176.341 176.094 -0.148 0.000 1.054 113 V CA -0.113 62.150 62.300 -0.062 0.000 1.077 113 V CB 1.209 33.026 31.823 -0.009 0.000 0.972 113 V HN 0.847 nan 8.190 nan 0.000 0.484 114 Q N 6.672 126.414 119.800 -0.097 0.000 2.320 114 Q HA 0.017 4.358 4.340 0.000 0.000 0.311 114 Q C -2.151 173.772 176.000 -0.127 0.000 1.083 114 Q CA -0.818 54.922 55.803 -0.104 0.000 1.001 114 Q CB 0.670 29.361 28.738 -0.079 0.000 1.074 114 Q HN 0.535 nan 8.270 nan 0.000 0.379 115 P HA 0.012 nan 4.420 nan 0.000 0.278 115 P C -1.094 176.126 177.300 -0.134 0.000 1.266 115 P CA -0.171 62.766 63.100 -0.271 0.000 0.807 115 P CB 0.355 31.794 31.700 -0.436 0.000 1.094 116 Y N -2.533 117.789 120.300 0.038 0.000 3.305 116 Y HA -0.212 4.338 4.550 0.000 0.000 0.212 116 Y C 0.433 176.329 175.900 -0.007 0.000 1.248 116 Y CA 0.698 58.829 58.100 0.051 0.000 1.359 116 Y CB -2.629 35.787 38.460 -0.072 0.000 1.407 116 Y HN 0.439 nan 8.280 nan 0.000 0.572 117 N N 0.298 118.969 118.700 -0.049 0.000 2.558 117 N HA 0.140 4.880 4.740 0.000 0.000 0.285 117 N C 0.748 176.001 175.510 -0.427 0.000 1.112 117 N CA 0.024 52.983 53.050 -0.151 0.000 0.857 117 N CB 1.281 39.708 38.487 -0.101 0.000 1.376 117 N HN 0.525 nan 8.380 nan 0.000 0.526 118 E N 2.679 122.566 120.200 -0.522 0.000 2.051 118 E HA -0.098 4.252 4.350 0.000 0.000 0.192 118 E C 1.552 177.896 176.600 -0.426 0.000 0.991 118 E CA 1.777 57.714 56.400 -0.771 0.000 0.799 118 E CB -0.153 29.328 29.700 -0.365 0.000 0.748 118 E HN 0.765 nan 8.360 nan 0.000 0.449 119 G N 0.618 109.262 108.800 -0.260 0.000 2.440 119 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 119 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 119 G C 1.657 176.469 174.900 -0.147 0.000 1.154 119 G CA 0.967 45.956 45.100 -0.186 0.000 0.767 119 G HN 0.429 nan 8.290 nan 0.000 0.552 120 A N 0.291 123.018 122.820 -0.154 0.000 1.902 120 A HA 0.079 4.399 4.320 0.000 0.000 0.217 120 A C 2.338 179.886 177.584 -0.061 0.000 1.181 120 A CA 1.688 53.668 52.037 -0.096 0.000 0.623 120 A CB -0.389 18.545 19.000 -0.110 0.000 0.818 120 A HN 0.447 nan 8.150 nan 0.000 0.443 121 L N -0.181 120.947 121.223 -0.158 0.000 2.056 121 L HA -0.035 4.305 4.340 0.000 0.000 0.207 121 L C 2.243 179.063 176.870 -0.083 0.000 1.078 121 L CA 1.548 56.319 54.840 -0.115 0.000 0.749 121 L CB -0.583 41.356 42.059 -0.200 0.000 0.901 121 L HN 0.394 nan 8.230 nan 0.000 0.433 122 L N -1.692 119.419 121.223 -0.187 0.000 2.042 122 L HA -0.271 4.069 4.340 0.000 0.000 0.210 122 L C 2.549 179.362 176.870 -0.095 0.000 1.076 122 L CA 1.756 56.416 54.840 -0.301 0.000 0.749 122 L CB -0.955 40.761 42.059 -0.572 0.000 0.893 122 L HN 0.337 nan 8.230 nan 0.000 0.432 123 Y N 0.772 120.989 120.300 -0.139 0.000 2.114 123 Y HA -0.331 4.220 4.550 0.000 0.000 0.282 123 Y C 2.794 178.671 175.900 -0.038 0.000 1.165 123 Y CA 2.056 60.116 58.100 -0.066 0.000 1.148 123 Y CB -0.148 38.265 38.460 -0.079 0.000 0.972 123 Y HN 0.091 nan 8.280 nan 0.000 0.504 124 S N 0.357 116.074 115.700 0.027 0.000 2.355 124 S HA -0.159 4.311 4.470 0.000 0.000 0.222 124 S C 2.016 176.566 174.600 -0.082 0.000 1.031 124 S CA 1.554 59.679 58.200 -0.124 0.000 0.993 124 S CB -0.495 62.635 63.200 -0.116 0.000 0.859 124 S HN 0.486 nan 8.310 nan 0.000 0.453 125 I N 1.993 122.607 120.570 0.073 0.000 2.264 125 I HA -0.231 3.939 4.170 0.000 0.000 0.248 125 I C 2.635 178.975 176.117 0.372 0.000 1.111 125 I CA 1.089 62.540 61.300 0.253 0.000 1.382 125 I CB -0.468 37.748 38.000 0.359 0.000 1.060 125 I HN 0.261 nan 8.210 nan 0.000 0.418 126 A N 0.754 123.722 122.820 0.247 0.000 2.019 126 A HA -0.193 4.127 4.320 0.000 0.000 0.219 126 A C 2.021 179.720 177.584 0.192 0.000 1.164 126 A CA 1.750 53.885 52.037 0.162 0.000 0.644 126 A CB -0.525 18.505 19.000 0.049 0.000 0.805 126 A HN 0.422 nan 8.150 nan 0.000 0.449 127 N N -0.388 118.341 118.700 0.048 0.000 2.290 127 N HA 0.006 4.746 4.740 0.000 0.000 0.179 127 N C 0.635 176.178 175.510 0.055 0.000 1.016 127 N CA 1.283 54.346 53.050 0.021 0.000 0.871 127 N CB -0.002 38.354 38.487 -0.219 0.000 0.987 127 N HN 0.886 nan 8.380 nan 0.000 0.431 128 Q N -1.751 118.019 119.800 -0.050 0.000 2.776 128 Q HA 0.390 4.731 4.340 0.000 0.000 0.289 128 Q C -3.335 172.465 176.000 -0.333 0.000 0.912 128 Q CA -1.472 54.014 55.803 -0.528 0.000 0.789 128 Q CB 1.407 29.910 28.738 -0.391 0.000 1.498 128 Q HN -0.212 nan 8.270 nan 0.000 0.408 129 P HA 0.146 nan 4.420 nan 0.000 0.268 129 P C -0.976 176.329 177.300 0.009 0.000 1.205 129 P CA -0.054 62.982 63.100 -0.105 0.000 0.771 129 P CB 0.706 32.341 31.700 -0.109 0.000 0.858 130 V N 2.081 122.058 119.914 0.105 0.000 2.604 130 V HA 0.340 4.460 4.120 0.000 0.000 0.305 130 V C 0.232 176.428 176.094 0.170 0.000 1.043 130 V CA -0.633 61.764 62.300 0.160 0.000 0.888 130 V CB 1.957 33.877 31.823 0.162 0.000 0.995 130 V HN 0.479 nan 8.190 nan 0.000 0.429 131 S N 3.564 119.388 115.700 0.206 0.000 2.505 131 S HA 0.587 5.058 4.470 0.000 0.000 0.276 131 S C -0.436 174.294 174.600 0.217 0.000 1.274 131 S CA -0.309 58.006 58.200 0.191 0.000 1.053 131 S CB 0.481 63.815 63.200 0.224 0.000 0.919 131 S HN 1.118 nan 8.310 nan 0.000 0.490 132 V N 3.180 123.188 119.914 0.157 0.000 3.130 132 V HA 0.952 5.072 4.120 0.000 0.000 0.310 132 V C -0.370 175.785 176.094 0.102 0.000 1.158 132 V CA -0.758 61.635 62.300 0.154 0.000 1.029 132 V CB 1.472 33.386 31.823 0.152 0.000 1.057 132 V HN 0.885 nan 8.190 nan 0.000 0.436 133 V N 1.133 121.114 119.914 0.112 0.000 2.864 133 V HA 0.989 5.110 4.120 0.000 0.000 0.314 133 V C -0.711 175.414 176.094 0.052 0.000 1.073 133 V CA -0.621 61.725 62.300 0.076 0.000 0.956 133 V CB 1.185 33.093 31.823 0.141 0.000 1.023 133 V HN 1.691 nan 8.190 nan 0.000 0.435 134 L N -0.427 120.801 121.223 0.008 0.000 2.654 134 L HA 0.703 5.043 4.340 0.000 0.000 0.257 134 L C -0.507 176.336 176.870 -0.045 0.000 1.093 134 L CA -0.966 53.868 54.840 -0.009 0.000 0.903 134 L CB 1.573 43.616 42.059 -0.026 0.000 1.520 134 L HN 0.807 nan 8.230 nan 0.000 0.402 135 E N -0.030 120.132 120.200 -0.062 0.000 2.081 135 E HA 0.650 5.000 4.350 0.000 0.000 0.281 135 E C -0.250 176.188 176.600 -0.270 0.000 0.986 135 E CA 0.084 56.431 56.400 -0.088 0.000 0.796 135 E CB 1.269 30.957 29.700 -0.019 0.000 1.085 135 E HN 0.830 nan 8.360 nan 0.000 0.398 136 A N 3.557 126.149 122.820 -0.380 0.000 2.508 136 A HA 0.332 4.652 4.320 0.000 0.000 0.250 136 A C 1.438 178.875 177.584 -0.245 0.000 1.208 136 A CA 0.487 52.020 52.037 -0.841 0.000 0.960 136 A CB 0.502 18.884 19.000 -1.030 0.000 1.099 136 A HN 0.600 nan 8.150 nan 0.000 0.542 137 A N 0.191 122.959 122.820 -0.087 0.000 2.119 137 A HA 0.395 4.715 4.320 0.000 0.000 0.217 137 A C 1.497 179.126 177.584 0.074 0.000 1.153 137 A CA 0.860 52.895 52.037 -0.003 0.000 0.692 137 A CB -0.727 18.264 19.000 -0.014 0.000 0.799 137 A HN 0.746 nan 8.150 nan 0.000 0.458 138 G N -0.804 108.073 108.800 0.128 0.000 2.544 138 G HA2 0.262 4.222 3.960 0.000 0.000 0.242 138 G HA3 0.262 4.222 3.960 0.000 0.000 0.242 138 G C 0.738 175.791 174.900 0.256 0.000 1.247 138 G CA 0.174 45.387 45.100 0.189 0.000 0.840 138 G HN 0.429 nan 8.290 nan 0.000 0.578 139 K N 0.004 120.527 120.400 0.205 0.000 2.097 139 K HA -0.129 4.191 4.320 0.000 0.000 0.206 139 K C 1.457 178.223 176.600 0.277 0.000 1.049 139 K CA 1.804 58.211 56.287 0.200 0.000 0.933 139 K CB -0.051 32.532 32.500 0.139 0.000 0.717 139 K HN 0.453 nan 8.250 nan 0.000 0.442 140 D N 0.034 120.629 120.400 0.324 0.000 2.178 140 D HA -0.136 4.504 4.640 0.000 0.000 0.202 140 D C 1.588 178.187 176.300 0.498 0.000 0.974 140 D CA 0.783 55.023 54.000 0.401 0.000 0.841 140 D CB -0.230 40.822 40.800 0.419 0.000 0.953 140 D HN 0.206 nan 8.370 nan 0.000 0.478 141 F N 1.755 121.907 119.950 0.338 0.000 2.146 141 F HA -0.169 4.358 4.527 0.000 0.000 0.298 141 F C 2.302 178.428 175.800 0.543 0.000 1.096 141 F CA 1.137 59.258 58.000 0.202 0.000 1.275 141 F CB 0.036 39.112 39.000 0.127 0.000 1.008 141 F HN -0.181 nan 8.300 nan 0.000 0.480 142 Q N 0.305 120.532 119.800 0.712 0.000 2.096 142 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 142 Q C 2.183 178.530 176.000 0.579 0.000 0.982 142 Q CA 1.566 57.740 55.803 0.619 0.000 0.850 142 Q CB -0.753 28.152 28.738 0.278 0.000 0.901 142 Q HN 0.461 nan 8.270 nan 0.000 0.422 143 L N 0.045 121.493 121.223 0.374 0.000 2.611 143 L HA 0.099 4.440 4.340 0.000 0.000 0.229 143 L C 0.382 177.318 176.870 0.109 0.000 1.137 143 L CA -0.515 54.458 54.840 0.222 0.000 0.901 143 L CB -0.308 41.848 42.059 0.161 0.000 1.098 143 L HN 0.112 nan 8.230 nan 0.000 0.456 144 Y N 1.904 122.161 120.300 -0.071 0.000 2.721 144 Y HA -0.061 4.489 4.550 0.000 0.000 0.329 144 Y C 1.137 176.699 175.900 -0.564 0.000 1.211 144 Y CA 0.230 58.109 58.100 -0.367 0.000 1.512 144 Y CB 0.389 38.407 38.460 -0.737 0.000 1.249 144 Y HN 0.034 nan 8.280 nan 0.000 0.549 145 R N 4.093 124.062 120.500 -0.886 0.000 2.476 145 R HA 0.408 4.749 4.340 0.000 0.000 0.276 145 R C 0.170 175.876 176.300 -0.990 0.000 0.941 145 R CA 0.323 55.958 56.100 -0.776 0.000 1.088 145 R CB 0.299 30.368 30.300 -0.385 0.000 1.216 145 R HN 0.924 nan 8.270 nan 0.000 0.533 146 G N -0.760 107.026 108.800 -1.690 0.000 2.326 146 G HA2 0.357 4.317 3.960 0.000 0.000 0.413 146 G HA3 0.357 4.317 3.960 0.000 0.000 0.413 146 G C -0.411 174.248 174.900 -0.402 0.000 1.444 146 G CA 0.021 44.545 45.100 -0.961 0.000 1.002 146 G HN 0.464 nan 8.290 nan 0.000 0.649 147 G N -1.303 107.453 108.800 -0.073 0.000 2.592 147 G HA2 0.282 4.242 3.960 0.000 0.000 0.684 147 G HA3 0.282 4.242 3.960 0.000 0.000 0.684 147 G C -0.337 174.692 174.900 0.215 0.000 1.291 147 G CA -0.279 44.858 45.100 0.060 0.000 0.891 147 G HN 1.462 nan 8.290 nan 0.000 0.544 148 I N 0.665 121.324 120.570 0.149 0.000 2.337 148 I HA 0.343 4.513 4.170 0.000 0.000 0.291 148 I C 0.215 176.468 176.117 0.227 0.000 1.046 148 I CA -0.292 61.109 61.300 0.169 0.000 1.324 148 I CB 0.813 38.893 38.000 0.133 0.000 1.409 148 I HN 0.430 nan 8.210 nan 0.000 0.494 149 F N 7.745 127.734 119.950 0.065 0.000 2.424 149 F HA 0.267 4.794 4.527 0.000 0.000 0.356 149 F C 0.883 176.720 175.800 0.061 0.000 1.110 149 F CA -0.352 57.672 58.000 0.039 0.000 1.161 149 F CB 1.142 40.056 39.000 -0.143 0.000 1.115 149 F HN 0.288 nan 8.300 nan 0.000 0.507 150 V N 3.025 122.677 119.914 -0.437 0.000 3.528 150 V HA 0.752 4.872 4.120 0.000 0.000 0.294 150 V C 0.610 176.459 176.094 -0.408 0.000 1.404 150 V CA 0.514 62.657 62.300 -0.262 0.000 1.065 150 V CB -0.404 31.339 31.823 -0.134 0.000 0.904 150 V HN 1.239 nan 8.190 nan 0.000 0.435 151 G N 0.874 109.046 108.800 -1.047 0.000 2.334 151 G HA2 0.160 4.120 3.960 0.000 0.000 0.315 151 G HA3 0.160 4.120 3.960 0.000 0.000 0.315 151 G C -3.254 171.290 174.900 -0.592 0.000 1.284 151 G CA -0.269 44.432 45.100 -0.664 0.000 0.985 151 G HN 0.356 nan 8.290 nan 0.000 0.504 152 P HA 0.636 nan 4.420 nan 0.000 0.276 152 P C 0.045 177.467 177.300 0.202 0.000 1.244 152 P CA 0.338 63.450 63.100 0.019 0.000 0.801 152 P CB 1.214 32.947 31.700 0.056 0.000 1.006 153 c N -2.075 116.632 118.600 0.178 0.000 3.224 153 c HA 0.749 5.319 4.570 0.000 0.000 0.348 153 c C 0.382 174.540 174.090 0.113 0.000 1.242 153 c CA -0.454 56.010 56.329 0.224 0.000 1.180 153 c CB 1.139 43.883 42.510 0.390 0.000 1.458 153 c HN 0.729 nan 8.230 nan 0.000 0.485 154 G N 0.697 109.540 108.800 0.072 0.000 2.543 154 G HA2 0.550 4.510 3.960 0.000 0.000 0.267 154 G HA3 0.550 4.510 3.960 0.000 0.000 0.267 154 G C 0.410 175.303 174.900 -0.011 0.000 1.406 154 G CA 0.323 45.433 45.100 0.016 0.000 1.048 154 G HN 1.221 nan 8.290 nan 0.000 0.548 155 N N -1.308 117.352 118.700 -0.066 0.000 2.273 155 N HA 0.010 4.751 4.740 0.000 0.000 0.192 155 N C 0.554 176.024 175.510 -0.066 0.000 1.132 155 N CA -0.063 52.909 53.050 -0.130 0.000 0.887 155 N CB 0.368 38.645 38.487 -0.351 0.000 1.048 155 N HN 0.412 nan 8.380 nan 0.000 0.490 156 K N 3.229 123.609 120.400 -0.032 0.000 2.250 156 K HA 0.191 4.511 4.320 0.000 0.000 0.280 156 K C -0.156 176.464 176.600 0.034 0.000 1.098 156 K CA -0.455 55.839 56.287 0.012 0.000 0.916 156 K CB 0.584 33.090 32.500 0.009 0.000 1.209 156 K HN 0.031 nan 8.250 nan 0.000 0.461 157 V N 1.493 121.447 119.914 0.067 0.000 2.843 157 V HA 0.209 4.329 4.120 0.000 0.000 0.305 157 V C 0.072 176.210 176.094 0.073 0.000 1.065 157 V CA 0.232 62.574 62.300 0.070 0.000 1.116 157 V CB 0.757 32.642 31.823 0.104 0.000 0.968 157 V HN 0.891 nan 8.190 nan 0.000 0.487 158 D N -0.548 119.892 120.400 0.066 0.000 2.530 158 D HA 0.179 4.819 4.640 0.000 0.000 0.290 158 D C -0.134 176.246 176.300 0.134 0.000 1.398 158 D CA 0.157 54.201 54.000 0.073 0.000 0.848 158 D CB -0.537 40.282 40.800 0.030 0.000 1.279 158 D HN 0.805 nan 8.370 nan 0.000 0.483 159 H N 0.637 119.697 119.070 -0.016 0.000 2.974 159 H HA 0.784 5.341 4.556 0.000 0.000 0.366 159 H C -1.679 173.647 175.328 -0.004 0.000 1.155 159 H CA -0.646 55.388 56.048 -0.024 0.000 1.186 159 H CB 1.970 31.657 29.762 -0.126 0.000 1.799 159 H HN 0.141 nan 8.280 nan 0.000 0.541 160 A N 4.114 126.846 122.820 -0.147 0.000 2.318 160 A HA 0.744 5.064 4.320 0.000 0.000 0.324 160 A C -0.525 176.815 177.584 -0.407 0.000 1.170 160 A CA 0.162 52.105 52.037 -0.156 0.000 0.810 160 A CB 0.305 19.343 19.000 0.065 0.000 1.198 160 A HN 0.815 nan 8.150 nan 0.000 0.484 161 V N -1.670 118.073 119.914 -0.286 0.000 3.109 161 V HA 1.021 5.141 4.120 0.000 0.000 0.311 161 V C -0.167 175.887 176.094 -0.066 0.000 1.389 161 V CA -0.526 61.615 62.300 -0.266 0.000 1.034 161 V CB 1.067 32.672 31.823 -0.363 0.000 1.105 161 V HN 1.988 nan 8.190 nan 0.000 0.477 162 A N -0.179 122.630 122.820 -0.019 0.000 2.427 162 A HA 0.960 5.280 4.320 0.000 0.000 0.298 162 A C -0.288 177.369 177.584 0.123 0.000 1.036 162 A CA -0.202 51.873 52.037 0.064 0.000 0.701 162 A CB 1.303 20.341 19.000 0.063 0.000 1.250 162 A HN 2.309 nan 8.150 nan 0.000 0.412 163 A N 1.598 124.516 122.820 0.163 0.000 2.309 163 A HA 0.531 4.851 4.320 0.000 0.000 0.290 163 A C 0.754 178.495 177.584 0.262 0.000 1.206 163 A CA 0.236 52.405 52.037 0.221 0.000 0.850 163 A CB -0.032 19.103 19.000 0.224 0.000 1.118 163 A HN 1.968 nan 8.150 nan 0.000 0.523 164 V N 0.550 120.655 119.914 0.318 0.000 3.380 164 V HA 0.668 4.788 4.120 0.000 0.000 0.307 164 V C 0.550 176.882 176.094 0.396 0.000 1.434 164 V CA 0.522 63.060 62.300 0.397 0.000 1.075 164 V CB -0.656 31.399 31.823 0.388 0.000 0.954 164 V HN 1.536 nan 8.190 nan 0.000 0.444 165 G N -0.028 108.951 108.800 0.298 0.000 2.340 165 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 165 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 165 G C -1.588 173.427 174.900 0.192 0.000 1.291 165 G CA -0.027 45.145 45.100 0.121 0.000 0.841 165 G HN 1.109 nan 8.290 nan 0.000 0.500 166 Y N -2.688 117.626 120.300 0.023 0.000 2.779 166 Y HA 0.851 5.402 4.550 0.000 0.000 0.340 166 Y C 0.072 175.680 175.900 -0.487 0.000 1.252 166 Y CA -0.763 57.220 58.100 -0.195 0.000 1.072 166 Y CB 0.846 39.209 38.460 -0.161 0.000 1.343 166 Y HN 1.588 nan 8.280 nan 0.000 0.450 167 G N -0.621 107.684 108.800 -0.824 0.000 2.827 167 G HA2 0.543 4.503 3.960 0.000 0.000 0.296 167 G HA3 0.543 4.503 3.960 0.000 0.000 0.296 167 G C -2.777 171.762 174.900 -0.602 0.000 1.362 167 G CA -1.848 42.714 45.100 -0.897 0.000 0.809 167 G HN 0.354 nan 8.290 nan 0.000 0.522 168 P HA -0.062 nan 4.420 nan 0.000 0.216 168 P C 0.657 177.879 177.300 -0.131 0.000 1.150 168 P CA 1.662 64.603 63.100 -0.265 0.000 0.843 168 P CB 0.131 31.723 31.700 -0.180 0.000 0.787 169 N N -3.166 115.502 118.700 -0.054 0.000 2.377 169 N HA 0.153 4.893 4.740 0.000 0.000 0.259 169 N C -0.455 175.186 175.510 0.218 0.000 1.332 169 N CA -0.789 52.311 53.050 0.083 0.000 0.877 169 N CB -0.500 38.067 38.487 0.135 0.000 1.299 169 N HN 0.229 nan 8.380 nan 0.000 0.501 170 Y N -2.328 118.044 120.300 0.119 0.000 2.656 170 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 170 Y C -1.660 174.360 175.900 0.199 0.000 1.179 170 Y CA -1.661 56.532 58.100 0.155 0.000 1.050 170 Y CB 1.021 39.575 38.460 0.157 0.000 1.308 170 Y HN -0.165 nan 8.280 nan 0.000 0.456 171 I N 2.906 123.714 120.570 0.397 0.000 2.441 171 I HA 0.370 4.540 4.170 0.000 0.000 0.295 171 I C -1.151 175.253 176.117 0.477 0.000 0.994 171 I CA -1.054 60.470 61.300 0.373 0.000 1.144 171 I CB 1.922 40.104 38.000 0.304 0.000 1.314 171 I HN 0.616 nan 8.210 nan 0.000 0.445 172 L N 7.994 129.498 121.223 0.469 0.000 2.276 172 L HA 0.527 4.867 4.340 0.000 0.000 0.286 172 L C -0.913 176.171 176.870 0.357 0.000 1.061 172 L CA 0.132 55.220 54.840 0.413 0.000 0.807 172 L CB 0.510 42.799 42.059 0.383 0.000 1.177 172 L HN 0.319 nan 8.230 nan 0.000 0.429 173 I N 5.139 125.919 120.570 0.350 0.000 2.466 173 I HA 0.325 4.495 4.170 0.000 0.000 0.289 173 I C -0.244 176.011 176.117 0.229 0.000 1.026 173 I CA -0.647 60.807 61.300 0.258 0.000 1.078 173 I CB 1.686 39.787 38.000 0.169 0.000 1.249 173 I HN 0.643 nan 8.210 nan 0.000 0.429 174 K N 5.001 125.447 120.400 0.076 0.000 2.276 174 K HA 0.235 4.556 4.320 0.000 0.000 0.285 174 K C -0.213 176.218 176.600 -0.282 0.000 1.062 174 K CA -0.296 55.780 56.287 -0.352 0.000 0.918 174 K CB 0.765 33.144 32.500 -0.201 0.000 1.055 174 K HN 0.501 nan 8.250 nan 0.000 0.477 175 N N 0.897 119.387 118.700 -0.350 0.000 2.476 175 N HA 0.150 4.890 4.740 0.000 0.000 0.276 175 N C -0.509 174.774 175.510 -0.378 0.000 1.204 175 N CA -0.459 52.323 53.050 -0.447 0.000 0.974 175 N CB 1.400 39.465 38.487 -0.704 0.000 1.204 175 N HN 0.532 nan 8.380 nan 0.000 0.543 176 S N -0.164 115.276 115.700 -0.434 0.000 2.581 176 S HA 0.260 4.730 4.470 0.000 0.000 0.245 176 S C -0.415 174.116 174.600 -0.115 0.000 1.115 176 S CA -0.655 57.357 58.200 -0.313 0.000 1.093 176 S CB -0.499 62.425 63.200 -0.460 0.000 0.853 176 S HN 0.537 nan 8.310 nan 0.000 0.479 177 W N 2.149 123.289 121.300 -0.267 0.000 2.926 177 W HA 0.612 5.272 4.660 0.001 0.000 0.419 177 W C 1.111 177.583 176.519 -0.079 0.000 0.993 177 W CA -0.629 56.573 57.345 -0.239 0.000 2.025 177 W CB -0.591 28.627 29.460 -0.404 0.000 1.152 177 W HN 0.693 nan 8.180 nan 0.000 0.659 178 G N 0.593 109.466 108.800 0.122 0.000 2.781 178 G HA2 -0.267 3.694 3.960 0.000 0.000 0.683 178 G HA3 -0.267 3.694 3.960 0.000 0.000 0.683 178 G C 0.805 175.809 174.900 0.174 0.000 1.390 178 G CA -0.057 45.116 45.100 0.121 0.000 0.850 178 G HN 0.187 nan 8.290 nan 0.000 0.557 179 T N -2.130 112.510 114.554 0.144 0.000 3.118 179 T HA 0.275 4.626 4.350 0.000 0.000 0.260 179 T C 2.252 177.046 174.700 0.156 0.000 1.139 179 T CA 1.556 63.747 62.100 0.152 0.000 1.085 179 T CB 0.182 69.120 68.868 0.117 0.000 0.934 179 T HN 1.820 nan 8.240 nan 0.000 0.518 180 G N -0.166 108.735 108.800 0.169 0.000 2.712 180 G HA2 0.132 4.093 3.960 0.000 0.000 0.212 180 G HA3 0.132 4.093 3.960 0.000 0.000 0.212 180 G C 0.009 175.025 174.900 0.193 0.000 1.142 180 G CA -0.672 44.513 45.100 0.142 0.000 0.789 180 G HN 0.624 nan 8.290 nan 0.000 0.535 181 W N 1.348 122.701 121.300 0.087 0.000 2.365 181 W HA 0.492 5.152 4.660 -0.000 0.000 0.316 181 W C 1.008 177.576 176.519 0.082 0.000 1.164 181 W CA 0.534 57.950 57.345 0.118 0.000 1.204 181 W CB 0.958 30.561 29.460 0.240 0.000 1.213 181 W HN 0.503 nan 8.180 nan 0.000 0.539 182 G N 3.885 112.234 108.800 -0.752 0.000 2.574 182 G HA2 -0.334 3.626 3.960 0.000 0.000 0.286 182 G HA3 -0.334 3.626 3.960 0.000 0.000 0.286 182 G C -0.323 174.356 174.900 -0.369 0.000 1.212 182 G CA 0.242 44.806 45.100 -0.893 0.000 0.979 182 G HN 0.663 nan 8.290 nan 0.000 0.557 183 E N 2.265 122.391 120.200 -0.123 0.000 1.932 183 E HA 0.302 4.653 4.350 0.000 0.000 0.259 183 E C 0.361 177.035 176.600 0.124 0.000 1.099 183 E CA -0.065 56.320 56.400 -0.026 0.000 0.970 183 E CB -0.423 29.283 29.700 0.010 0.000 1.143 183 E HN 0.487 nan 8.360 nan 0.000 0.441 184 N N 1.951 120.703 118.700 0.087 0.000 2.727 184 N HA -0.263 4.478 4.740 0.000 0.000 0.249 184 N C 0.702 176.375 175.510 0.272 0.000 1.048 184 N CA 0.754 53.901 53.050 0.161 0.000 0.714 184 N CB -0.797 37.779 38.487 0.149 0.000 0.959 184 N HN 0.872 nan 8.380 nan 0.000 0.544 185 G N -1.945 107.016 108.800 0.268 0.000 2.195 185 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 185 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 185 G C -0.185 174.819 174.900 0.173 0.000 0.990 185 G CA 0.315 45.568 45.100 0.256 0.000 0.639 185 G HN 0.426 nan 8.290 nan 0.000 0.514 186 Y N -0.322 120.121 120.300 0.239 0.000 2.534 186 Y HA 0.805 5.355 4.550 0.000 0.000 0.329 186 Y C 0.473 176.496 175.900 0.206 0.000 1.154 186 Y CA -0.808 57.420 58.100 0.212 0.000 1.192 186 Y CB 1.672 40.207 38.460 0.125 0.000 1.275 186 Y HN 0.272 nan 8.280 nan 0.000 0.491 187 I N 1.298 122.053 120.570 0.308 0.000 2.619 187 I HA 0.491 4.661 4.170 0.000 0.000 0.292 187 I C -1.298 174.871 176.117 0.086 0.000 1.100 187 I CA -0.872 60.441 61.300 0.022 0.000 1.043 187 I CB 1.409 39.145 38.000 -0.439 0.000 1.239 187 I HN 0.582 nan 8.210 nan 0.000 0.420 188 R N 7.944 128.483 120.500 0.064 0.000 2.198 188 R HA 0.539 4.879 4.340 0.000 0.000 0.339 188 R C -0.908 175.481 176.300 0.148 0.000 1.020 188 R CA -0.682 55.480 56.100 0.103 0.000 0.864 188 R CB 0.947 31.158 30.300 -0.149 0.000 1.105 188 R HN 0.473 nan 8.270 nan 0.000 0.463 189 I N 3.204 123.911 120.570 0.228 0.000 2.353 189 I HA 0.147 4.318 4.170 0.000 0.000 0.293 189 I C 0.560 176.847 176.117 0.284 0.000 0.992 189 I CA -0.934 60.520 61.300 0.256 0.000 1.268 189 I CB 1.263 39.404 38.000 0.235 0.000 1.387 189 I HN 0.374 nan 8.210 nan 0.000 0.478 190 K N 7.166 127.712 120.400 0.244 0.000 2.489 190 K HA 0.047 4.367 4.320 0.000 0.000 0.278 190 K C 0.089 176.802 176.600 0.188 0.000 1.000 190 K CA 0.252 56.663 56.287 0.207 0.000 1.012 190 K CB 0.619 33.200 32.500 0.135 0.000 0.903 190 K HN 0.772 nan 8.250 nan 0.000 0.485 191 R N 1.727 122.335 120.500 0.180 0.000 2.939 191 R HA 0.654 4.994 4.340 0.000 0.000 0.254 191 R C 0.067 176.441 176.300 0.122 0.000 1.123 191 R CA -0.520 55.684 56.100 0.175 0.000 1.020 191 R CB 0.944 31.344 30.300 0.167 0.000 1.206 191 R HN 0.666 nan 8.270 nan 0.000 0.491 192 G N -0.131 108.743 108.800 0.123 0.000 2.137 192 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 192 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 192 G C 0.640 175.587 174.900 0.078 0.000 1.002 192 G CA 0.657 45.802 45.100 0.076 0.000 0.702 192 G HN 0.925 nan 8.290 nan 0.000 0.515 193 T N -2.837 111.776 114.554 0.099 0.000 3.067 193 T HA 0.387 4.738 4.350 0.000 0.000 0.261 193 T C 2.544 177.289 174.700 0.075 0.000 1.110 193 T CA 1.769 63.916 62.100 0.078 0.000 1.113 193 T CB 0.098 69.009 68.868 0.072 0.000 0.917 193 T HN 2.212 nan 8.240 nan 0.000 0.499 194 G N 1.501 110.357 108.800 0.092 0.000 2.176 194 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 194 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 194 G C -0.008 174.951 174.900 0.097 0.000 0.979 194 G CA 0.052 45.200 45.100 0.080 0.000 0.641 194 G HN 0.852 nan 8.290 nan 0.000 0.530 195 N N 0.692 119.464 118.700 0.120 0.000 2.422 195 N HA 0.532 5.272 4.740 0.000 0.000 0.264 195 N C 1.296 176.920 175.510 0.190 0.000 1.063 195 N CA 0.520 53.654 53.050 0.139 0.000 0.959 195 N CB 1.151 39.718 38.487 0.134 0.000 1.087 195 N HN -0.011 nan 8.380 nan 0.000 0.483 196 S N 2.730 118.521 115.700 0.153 0.000 2.453 196 S HA -0.044 4.426 4.470 0.000 0.000 0.231 196 S C 0.889 175.655 174.600 0.277 0.000 1.005 196 S CA 0.512 58.818 58.200 0.177 0.000 0.949 196 S CB -0.316 62.879 63.200 -0.010 0.000 0.774 196 S HN 0.652 nan 8.310 nan 0.000 0.510 197 Y N 1.706 122.146 120.300 0.233 0.000 2.509 197 Y HA 0.193 4.744 4.550 0.000 0.000 0.293 197 Y C 1.687 177.569 175.900 -0.030 0.000 1.133 197 Y CA 0.380 58.634 58.100 0.257 0.000 1.283 197 Y CB -0.563 37.980 38.460 0.139 0.000 1.001 197 Y HN 0.330 nan 8.280 nan 0.000 0.555 198 G N -0.072 108.651 108.800 -0.127 0.000 2.787 198 G HA2 -0.216 3.744 3.960 0.000 0.000 0.685 198 G HA3 -0.216 3.744 3.960 0.000 0.000 0.685 198 G C -0.663 174.073 174.900 -0.272 0.000 1.437 198 G CA -0.700 43.930 45.100 -0.784 0.000 0.872 198 G HN 0.052 nan 8.290 nan 0.000 0.566 199 V N 1.098 120.888 119.914 -0.206 0.000 2.673 199 V HA 0.224 4.344 4.120 0.000 0.000 0.303 199 V C 1.986 178.099 176.094 0.033 0.000 1.046 199 V CA 0.834 63.126 62.300 -0.014 0.000 1.126 199 V CB 0.379 32.243 31.823 0.068 0.000 0.934 199 V HN 2.080 nan 8.190 nan 0.000 0.487 200 c N 3.330 121.986 118.600 0.093 0.000 4.184 200 c HA -0.178 4.392 4.570 0.000 0.000 0.295 200 c C 1.615 175.729 174.090 0.040 0.000 1.477 200 c CA 0.504 56.892 56.329 0.098 0.000 2.037 200 c CB -2.664 39.950 42.510 0.174 0.000 1.282 200 c HN 2.066 nan 8.230 nan 0.000 0.783 201 G N -0.941 107.875 108.800 0.026 0.000 2.147 201 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 201 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 201 G C 0.418 175.346 174.900 0.047 0.000 1.005 201 G CA 0.429 45.579 45.100 0.083 0.000 0.713 201 G HN 1.188 nan 8.290 nan 0.000 0.515 202 L N -0.639 120.529 121.223 -0.091 0.000 2.261 202 L HA 0.122 4.463 4.340 0.000 0.000 0.216 202 L C 1.960 178.900 176.870 0.117 0.000 1.114 202 L CA 1.664 56.477 54.840 -0.045 0.000 0.777 202 L CB -0.441 41.549 42.059 -0.114 0.000 0.910 202 L HN 0.376 nan 8.230 nan 0.000 0.440 203 Y N -1.466 118.884 120.300 0.084 0.000 2.493 203 Y HA 0.224 4.774 4.550 0.000 0.000 0.275 203 Y C 2.237 178.003 175.900 -0.223 0.000 1.183 203 Y CA -0.055 58.029 58.100 -0.026 0.000 1.258 203 Y CB -1.555 36.907 38.460 0.004 0.000 1.108 203 Y HN 0.058 nan 8.280 nan 0.000 0.521 204 T N -1.125 113.433 114.554 0.007 0.000 2.777 204 T HA -0.080 4.270 4.350 0.000 0.000 0.266 204 T C 0.676 175.262 174.700 -0.190 0.000 1.040 204 T CA 1.590 63.604 62.100 -0.144 0.000 1.141 204 T CB -0.095 68.858 68.868 0.141 0.000 0.868 204 T HN 0.160 nan 8.240 nan 0.000 0.444 205 S N 0.769 116.466 115.700 -0.004 0.000 2.446 205 S HA 0.474 4.944 4.470 0.000 0.000 0.230 205 S C -1.354 173.351 174.600 0.175 0.000 1.051 205 S CA -0.644 57.609 58.200 0.088 0.000 1.113 205 S CB 0.685 64.048 63.200 0.272 0.000 1.184 205 S HN 0.161 nan 8.310 nan 0.000 0.435 206 S N 3.602 119.279 115.700 -0.038 0.000 2.521 206 S HA 0.860 5.330 4.470 0.000 0.000 0.295 206 S C -1.363 173.119 174.600 -0.196 0.000 1.098 206 S CA -0.462 57.771 58.200 0.055 0.000 0.999 206 S CB 0.966 64.195 63.200 0.047 0.000 1.034 206 S HN 0.570 nan 8.310 nan 0.000 0.483 207 F N 1.687 121.719 119.950 0.137 0.000 2.613 207 F HA 0.639 5.167 4.527 0.000 0.000 0.310 207 F C -0.870 175.021 175.800 0.151 0.000 1.085 207 F CA -0.855 57.187 58.000 0.071 0.000 0.945 207 F CB 1.741 40.794 39.000 0.087 0.000 1.298 207 F HN 0.684 nan 8.300 nan 0.000 0.455 208 Y N 0.157 120.590 120.300 0.221 0.000 2.544 208 Y HA 0.754 5.304 4.550 0.000 0.000 0.342 208 Y C -3.341 172.617 175.900 0.097 0.000 1.062 208 Y CA -3.318 54.852 58.100 0.117 0.000 1.023 208 Y CB 1.191 39.682 38.460 0.052 0.000 1.308 208 Y HN 0.221 nan 8.280 nan 0.000 0.457 209 P HA 0.174 nan 4.420 nan 0.000 0.279 209 P C -0.689 176.686 177.300 0.125 0.000 1.239 209 P CA -0.160 62.984 63.100 0.073 0.000 0.789 209 P CB 2.148 33.863 31.700 0.025 0.000 0.933 210 V N 4.036 123.981 119.914 0.052 0.000 2.481 210 V HA 0.438 4.558 4.120 0.000 0.000 0.286 210 V C 0.403 176.510 176.094 0.021 0.000 1.042 210 V CA 0.063 62.407 62.300 0.073 0.000 0.928 210 V CB 0.851 32.695 31.823 0.035 0.000 0.986 210 V HN 0.596 nan 8.190 nan 0.000 0.462 211 K N 4.209 124.622 120.400 0.022 0.000 2.588 211 K HA 0.391 4.711 4.320 0.000 0.000 0.250 211 K C -0.575 176.027 176.600 0.003 0.000 0.972 211 K CA -0.491 55.792 56.287 -0.007 0.000 0.821 211 K CB 1.120 33.605 32.500 -0.026 0.000 1.249 211 K HN 0.752 nan 8.250 nan 0.000 0.442 212 N N 0.000 118.701 118.700 0.002 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.056 53.050 0.009 0.000 0.885 212 N CB 0.000 38.494 38.487 0.011 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667