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 2hsd_1_D DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 D N 2.123 122.522 120.400 -0.001 0.000 2.476 3 D HA 0.300 4.940 4.640 -0.000 0.000 0.251 3 D C -0.716 175.582 176.300 -0.004 0.000 1.291 3 D CA -0.231 53.768 54.000 -0.002 0.000 0.939 3 D CB 1.927 42.726 40.800 -0.002 0.000 1.221 3 D HN 0.355 nan 8.370 nan 0.000 0.567 4 L N 1.123 122.344 121.223 -0.004 0.000 2.325 4 L HA 0.463 4.802 4.340 -0.000 0.000 0.279 4 L C -0.163 176.702 176.870 -0.008 0.000 1.054 4 L CA 0.037 54.873 54.840 -0.006 0.000 0.804 4 L CB 1.550 43.606 42.059 -0.004 0.000 1.200 4 L HN 0.137 nan 8.230 nan 0.000 0.436 5 S N 3.183 118.876 115.700 -0.013 0.000 2.112 5 S HA 0.329 4.799 4.470 -0.000 0.000 0.151 5 S C 0.469 175.056 174.600 -0.022 0.000 1.723 5 S CA -0.355 57.834 58.200 -0.018 0.000 1.263 5 S CB 0.822 64.008 63.200 -0.024 0.000 1.194 5 S HN 0.854 nan 8.310 nan 0.000 0.419 6 G N 2.854 111.645 108.800 -0.015 0.000 3.455 6 G HA2 0.222 4.182 3.960 -0.000 0.000 0.250 6 G HA3 0.222 4.182 3.960 -0.000 0.000 0.250 6 G C 0.285 175.176 174.900 -0.016 0.000 1.071 6 G CA -0.274 44.818 45.100 -0.013 0.000 1.812 6 G HN 0.555 nan 8.290 nan 0.000 0.643 7 K N -1.631 118.750 120.400 -0.031 0.000 2.283 7 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 7 K C -1.321 175.233 176.600 -0.077 0.000 1.066 7 K CA -0.905 55.361 56.287 -0.035 0.000 0.891 7 K CB 1.333 33.819 32.500 -0.025 0.000 1.438 7 K HN -0.078 nan 8.250 nan 0.000 0.464 8 T N 0.335 114.845 114.554 -0.073 0.000 2.786 8 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 8 T C -1.257 173.391 174.700 -0.086 0.000 0.992 8 T CA -0.582 61.435 62.100 -0.138 0.000 0.954 8 T CB 0.772 69.576 68.868 -0.107 0.000 0.934 8 T HN 0.570 nan 8.240 nan 0.000 0.440 9 V N 6.044 125.894 119.914 -0.107 0.000 2.735 9 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 9 V C -0.571 175.498 176.094 -0.042 0.000 1.061 9 V CA -1.173 61.095 62.300 -0.054 0.000 0.913 9 V CB 1.632 33.427 31.823 -0.045 0.000 1.005 9 V HN 1.007 nan 8.190 nan 0.000 0.428 10 I N 5.637 126.209 120.570 0.003 0.000 2.392 10 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 10 I C -1.126 175.002 176.117 0.019 0.000 0.985 10 I CA -0.777 60.534 61.300 0.018 0.000 1.221 10 I CB 1.365 39.402 38.000 0.061 0.000 1.366 10 I HN 0.735 nan 8.210 nan 0.000 0.467 11 I N 6.731 127.298 120.570 -0.005 0.000 2.382 11 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 11 I C -0.053 176.049 176.117 -0.026 0.000 1.002 11 I CA -0.399 60.899 61.300 -0.004 0.000 1.135 11 I CB 1.880 39.874 38.000 -0.009 0.000 1.288 11 I HN 0.580 nan 8.210 nan 0.000 0.448 12 T N 3.764 118.314 114.554 -0.008 0.000 2.913 12 T HA 0.384 4.734 4.350 -0.000 0.000 0.287 12 T C 1.032 175.713 174.700 -0.031 0.000 1.008 12 T CA 0.362 62.429 62.100 -0.054 0.000 1.067 12 T CB 1.388 70.247 68.868 -0.015 0.000 0.996 12 T HN 1.018 nan 8.240 nan 0.000 0.513 13 G N 1.189 109.959 108.800 -0.051 0.000 2.179 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 13 G C 1.116 176.017 174.900 0.001 0.000 1.010 13 G CA 0.330 45.419 45.100 -0.019 0.000 0.736 13 G HN 1.131 nan 8.290 nan 0.000 0.513 14 G N 0.059 108.865 108.800 0.010 0.000 2.471 14 G HA2 0.228 4.188 3.960 -0.000 0.000 0.219 14 G HA3 0.228 4.188 3.960 -0.000 0.000 0.219 14 G C 1.911 176.848 174.900 0.061 0.000 1.125 14 G CA 2.015 47.136 45.100 0.035 0.000 0.775 14 G HN 1.572 nan 8.290 nan 0.000 0.548 15 A N 0.456 123.327 122.820 0.086 0.000 1.986 15 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 15 A C 1.581 179.165 177.584 -0.000 0.000 1.171 15 A CA 1.793 53.857 52.037 0.045 0.000 0.640 15 A CB -0.176 18.840 19.000 0.027 0.000 0.811 15 A HN 0.667 nan 8.150 nan 0.000 0.451 16 R N -5.468 115.030 120.500 -0.004 0.000 2.829 16 R HA 0.547 4.887 4.340 -0.000 0.000 0.267 16 R C 0.701 176.986 176.300 -0.025 0.000 1.051 16 R CA -0.404 55.683 56.100 -0.022 0.000 0.927 16 R CB -0.295 29.985 30.300 -0.033 0.000 1.292 16 R HN 1.226 nan 8.270 nan 0.000 0.445 17 G N 0.352 109.127 108.800 -0.041 0.000 2.574 17 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.286 17 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.286 17 G C 0.432 175.311 174.900 -0.035 0.000 1.212 17 G CA 0.230 45.301 45.100 -0.048 0.000 0.979 17 G HN 0.456 nan 8.290 nan 0.000 0.557 18 L N 2.154 123.359 121.223 -0.030 0.000 1.989 18 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 18 L C 3.336 180.197 176.870 -0.014 0.000 1.071 18 L CA 3.370 58.198 54.840 -0.021 0.000 0.749 18 L CB -1.885 40.165 42.059 -0.015 0.000 0.890 18 L HN 1.057 nan 8.230 nan 0.000 0.431 19 G N -0.663 108.131 108.800 -0.010 0.000 2.574 19 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 19 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 19 G C 1.682 176.580 174.900 -0.003 0.000 1.173 19 G CA 1.544 46.641 45.100 -0.004 0.000 0.772 19 G HN 0.587 nan 8.290 nan 0.000 0.585 20 A N 0.556 123.374 122.820 -0.004 0.000 1.873 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 20 A C 2.212 179.792 177.584 -0.006 0.000 1.186 20 A CA 2.217 54.253 52.037 -0.002 0.000 0.616 20 A CB -0.477 18.519 19.000 -0.007 0.000 0.823 20 A HN 0.411 nan 8.150 nan 0.000 0.442 21 E N 0.306 120.499 120.200 -0.012 0.000 2.204 21 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 21 E C 1.812 178.407 176.600 -0.010 0.000 0.990 21 E CA 1.368 57.761 56.400 -0.011 0.000 0.821 21 E CB -0.377 29.314 29.700 -0.014 0.000 0.750 21 E HN 0.487 nan 8.360 nan 0.000 0.477 22 A N 0.492 123.306 122.820 -0.010 0.000 1.898 22 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 22 A C 2.415 179.991 177.584 -0.013 0.000 1.183 22 A CA 1.464 53.495 52.037 -0.011 0.000 0.622 22 A CB -0.866 18.127 19.000 -0.011 0.000 0.824 22 A HN 0.360 nan 8.150 nan 0.000 0.444 23 A N 0.524 123.338 122.820 -0.010 0.000 1.865 23 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 23 A C 2.241 179.818 177.584 -0.012 0.000 1.191 23 A CA 1.713 53.743 52.037 -0.011 0.000 0.623 23 A CB -0.558 18.443 19.000 0.000 0.000 0.826 23 A HN 0.575 nan 8.150 nan 0.000 0.444 24 R N -0.562 119.934 120.500 -0.007 0.000 2.080 24 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 24 R C 2.492 178.787 176.300 -0.009 0.000 1.137 24 R CA 1.804 57.901 56.100 -0.006 0.000 0.943 24 R CB -0.543 29.754 30.300 -0.004 0.000 0.846 24 R HN 0.681 nan 8.270 nan 0.000 0.431 25 Q N 0.192 119.987 119.800 -0.010 0.000 2.124 25 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 25 Q C 2.253 178.244 176.000 -0.015 0.000 0.977 25 Q CA 1.407 57.204 55.803 -0.010 0.000 0.850 25 Q CB -0.135 28.598 28.738 -0.009 0.000 0.901 25 Q HN 0.406 nan 8.270 nan 0.000 0.429 26 A N 0.508 123.316 122.820 -0.020 0.000 1.841 26 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 26 A C 2.349 179.913 177.584 -0.033 0.000 1.195 26 A CA 1.374 53.394 52.037 -0.028 0.000 0.611 26 A CB -0.881 18.097 19.000 -0.036 0.000 0.835 26 A HN 0.199 nan 8.150 nan 0.000 0.443 27 V N 0.156 120.049 119.914 -0.034 0.000 2.380 27 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 27 V C 3.016 179.098 176.094 -0.021 0.000 1.063 27 V CA 2.125 64.405 62.300 -0.033 0.000 1.055 27 V CB -1.309 30.500 31.823 -0.022 0.000 0.657 27 V HN 0.633 nan 8.190 nan 0.000 0.455 28 A N -0.153 122.658 122.820 -0.015 0.000 1.969 28 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 28 A C 2.271 179.848 177.584 -0.011 0.000 1.169 28 A CA 1.684 53.715 52.037 -0.009 0.000 0.635 28 A CB -0.591 18.404 19.000 -0.007 0.000 0.810 28 A HN 0.617 nan 8.150 nan 0.000 0.445 29 A N -1.795 121.016 122.820 -0.015 0.000 2.239 29 A HA 0.388 4.707 4.320 -0.000 0.000 0.209 29 A C 1.749 179.322 177.584 -0.017 0.000 1.171 29 A CA 1.287 53.316 52.037 -0.014 0.000 0.768 29 A CB -0.936 18.054 19.000 -0.016 0.000 0.790 29 A HN 1.877 nan 8.150 nan 0.000 0.478 30 G N -2.468 106.320 108.800 -0.020 0.000 2.159 30 G HA2 0.132 4.092 3.960 -0.000 0.000 0.227 30 G HA3 0.132 4.092 3.960 -0.000 0.000 0.227 30 G C 0.373 175.250 174.900 -0.037 0.000 0.986 30 G CA 0.203 45.290 45.100 -0.021 0.000 0.651 30 G HN 1.524 nan 8.290 nan 0.000 0.523 31 A N -0.355 122.433 122.820 -0.053 0.000 2.351 31 A HA 0.828 5.148 4.320 -0.000 0.000 0.257 31 A C 0.530 178.029 177.584 -0.142 0.000 1.087 31 A CA 0.042 52.027 52.037 -0.087 0.000 0.798 31 A CB 0.446 19.398 19.000 -0.081 0.000 1.033 31 A HN 0.456 nan 8.150 nan 0.000 0.488 32 R N 0.150 120.502 120.500 -0.247 0.000 2.294 32 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 32 R C -1.024 174.962 176.300 -0.523 0.000 0.984 32 R CA -0.166 55.635 56.100 -0.499 0.000 0.861 32 R CB 1.583 31.379 30.300 -0.840 0.000 1.104 32 R HN 0.418 nan 8.270 nan 0.000 0.451 33 V N 3.436 123.097 119.914 -0.422 0.000 2.628 33 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 33 V C -0.646 175.368 176.094 -0.134 0.000 1.045 33 V CA -0.856 61.305 62.300 -0.232 0.000 0.905 33 V CB 2.305 34.065 31.823 -0.104 0.000 0.997 33 V HN 0.413 nan 8.190 nan 0.000 0.436 34 V N 6.044 125.929 119.914 -0.047 0.000 2.304 34 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 34 V C -0.115 175.966 176.094 -0.021 0.000 1.018 34 V CA -0.322 62.009 62.300 0.052 0.000 0.814 34 V CB 1.272 33.178 31.823 0.139 0.000 1.021 34 V HN 0.624 nan 8.190 nan 0.000 0.440 35 L N 4.335 125.544 121.223 -0.023 0.000 2.395 35 L HA 0.784 5.124 4.340 -0.000 0.000 0.269 35 L C 0.453 177.171 176.870 -0.255 0.000 1.133 35 L CA 0.061 54.876 54.840 -0.042 0.000 0.812 35 L CB 1.055 43.176 42.059 0.104 0.000 1.125 35 L HN 0.660 nan 8.230 nan 0.000 0.452 36 A N 2.013 124.677 122.820 -0.259 0.000 2.475 36 A HA 0.801 5.121 4.320 -0.000 0.000 0.301 36 A C -1.193 176.224 177.584 -0.278 0.000 1.059 36 A CA -0.349 51.415 52.037 -0.455 0.000 0.710 36 A CB 2.082 20.842 19.000 -0.401 0.000 1.288 36 A HN 0.708 nan 8.150 nan 0.000 0.408 37 D N -0.632 119.590 120.400 -0.297 0.000 2.804 37 D HA 0.214 4.854 4.640 -0.000 0.000 0.309 37 D C 0.531 176.755 176.300 -0.127 0.000 1.311 37 D CA 0.501 54.447 54.000 -0.090 0.000 0.765 37 D CB 1.258 42.154 40.800 0.161 0.000 1.293 37 D HN 0.778 nan 8.370 nan 0.000 0.434 38 V N -0.881 119.003 119.914 -0.050 0.000 2.949 38 V HA 0.322 4.442 4.120 -0.000 0.000 0.245 38 V C 1.361 177.571 176.094 0.193 0.000 1.086 38 V CA 0.361 62.686 62.300 0.043 0.000 1.097 38 V CB -0.259 31.582 31.823 0.030 0.000 0.762 38 V HN 0.292 nan 8.190 nan 0.000 0.470 39 L N 2.772 124.060 121.223 0.109 0.000 2.400 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.262 39 L C 1.313 178.163 176.870 -0.034 0.000 1.309 39 L CA 0.514 55.377 54.840 0.039 0.000 1.186 39 L CB -0.879 41.177 42.059 -0.005 0.000 1.375 39 L HN 0.238 nan 8.230 nan 0.000 0.433 40 D N 0.870 121.277 120.400 0.011 0.000 2.178 40 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 40 D C 1.509 177.588 176.300 -0.368 0.000 0.980 40 D CA 1.272 55.162 54.000 -0.183 0.000 0.842 40 D CB 0.380 41.201 40.800 0.036 0.000 0.948 40 D HN 0.555 nan 8.370 nan 0.000 0.472 41 E N 1.326 121.406 120.200 -0.199 0.000 2.007 41 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 41 E C 2.012 178.488 176.600 -0.206 0.000 0.999 41 E CA 0.878 57.177 56.400 -0.169 0.000 0.811 41 E CB -0.369 29.272 29.700 -0.099 0.000 0.762 41 E HN 0.318 nan 8.360 nan 0.000 0.450 42 E N 0.239 120.331 120.200 -0.179 0.000 2.106 42 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 42 E C 2.159 178.628 176.600 -0.218 0.000 0.984 42 E CA 0.980 57.289 56.400 -0.153 0.000 0.806 42 E CB -0.300 29.342 29.700 -0.097 0.000 0.750 42 E HN 0.317 nan 8.360 nan 0.000 0.458 43 G N 0.868 109.437 108.800 -0.386 0.000 2.446 43 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 43 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 43 G C 1.614 176.174 174.900 -0.566 0.000 1.168 43 G CA 1.025 45.790 45.100 -0.558 0.000 0.771 43 G HN 0.411 nan 8.290 nan 0.000 0.551 44 A N 1.385 123.787 122.820 -0.697 0.000 1.851 44 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 44 A C 2.897 180.402 177.584 -0.132 0.000 1.195 44 A CA 2.708 54.558 52.037 -0.310 0.000 0.622 44 A CB -1.170 17.684 19.000 -0.245 0.000 0.831 44 A HN 0.992 nan 8.150 nan 0.000 0.444 45 A N -0.835 121.904 122.820 -0.135 0.000 1.896 45 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 45 A C 2.342 179.900 177.584 -0.044 0.000 1.206 45 A CA 2.939 54.931 52.037 -0.074 0.000 0.647 45 A CB -1.689 17.266 19.000 -0.075 0.000 0.828 45 A HN 0.507 nan 8.150 nan 0.000 0.455 46 T N 0.373 114.899 114.554 -0.048 0.000 2.652 46 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 46 T C 2.236 176.946 174.700 0.017 0.000 1.039 46 T CA 2.179 64.271 62.100 -0.013 0.000 1.153 46 T CB -0.767 68.097 68.868 -0.007 0.000 0.863 46 T HN 0.722 nan 8.240 nan 0.000 0.428 47 A N 1.897 124.743 122.820 0.043 0.000 1.892 47 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 47 A C 2.306 179.924 177.584 0.057 0.000 1.188 47 A CA 2.320 54.404 52.037 0.080 0.000 0.631 47 A CB -0.789 18.299 19.000 0.145 0.000 0.822 47 A HN 0.502 nan 8.150 nan 0.000 0.447 48 R N -0.209 120.314 120.500 0.037 0.000 2.094 48 R HA -0.189 4.150 4.340 -0.000 0.000 0.239 48 R C 1.757 178.070 176.300 0.023 0.000 1.137 48 R CA 1.905 58.022 56.100 0.029 0.000 0.943 48 R CB -0.385 29.922 30.300 0.011 0.000 0.850 48 R HN 0.529 nan 8.270 nan 0.000 0.433 49 E N 0.631 120.838 120.200 0.012 0.000 2.333 49 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 49 E C 2.002 178.610 176.600 0.014 0.000 1.007 49 E CA 0.812 57.217 56.400 0.009 0.000 0.845 49 E CB -0.069 29.631 29.700 0.000 0.000 0.766 49 E HN 0.504 nan 8.360 nan 0.000 0.507 50 L N -0.548 120.688 121.223 0.022 0.000 2.307 50 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 50 L C 1.292 178.179 176.870 0.028 0.000 1.099 50 L CA 0.563 55.416 54.840 0.022 0.000 0.816 50 L CB -0.030 42.044 42.059 0.024 0.000 0.952 50 L HN 0.199 nan 8.230 nan 0.000 0.455 51 G N -0.052 108.771 108.800 0.038 0.000 2.362 51 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.517 51 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.517 51 G C -0.497 174.444 174.900 0.068 0.000 1.256 51 G CA -0.099 45.028 45.100 0.045 0.000 1.027 51 G HN 0.076 nan 8.290 nan 0.000 0.491 52 D N 0.113 120.557 120.400 0.072 0.000 2.352 52 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 52 D C 2.004 178.395 176.300 0.153 0.000 1.055 52 D CA 1.506 55.567 54.000 0.102 0.000 0.891 52 D CB -0.111 40.737 40.800 0.080 0.000 0.897 52 D HN 0.842 nan 8.370 nan 0.000 0.529 53 A N -0.407 122.479 122.820 0.111 0.000 2.348 53 A HA 0.636 4.956 4.320 -0.000 0.000 0.224 53 A C 0.686 178.298 177.584 0.046 0.000 1.227 53 A CA -0.055 52.032 52.037 0.083 0.000 0.885 53 A CB 0.322 19.329 19.000 0.011 0.000 0.933 53 A HN 0.211 nan 8.150 nan 0.000 0.506 54 A N 0.423 123.312 122.820 0.114 0.000 2.365 54 A HA 0.810 5.130 4.320 -0.000 0.000 0.318 54 A C -0.418 177.289 177.584 0.204 0.000 1.091 54 A CA -0.703 51.401 52.037 0.111 0.000 0.763 54 A CB 1.119 20.165 19.000 0.078 0.000 1.248 54 A HN 0.180 nan 8.150 nan 0.000 0.442 55 R N 0.484 121.120 120.500 0.227 0.000 2.686 55 R HA 0.379 4.719 4.340 -0.000 0.000 0.283 55 R C -1.976 174.422 176.300 0.163 0.000 0.978 55 R CA -0.501 55.757 56.100 0.264 0.000 0.897 55 R CB 1.748 32.328 30.300 0.466 0.000 1.192 55 R HN 0.786 nan 8.270 nan 0.000 0.457 56 Y N 1.668 121.980 120.300 0.020 0.000 2.335 56 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 56 Y C -0.846 174.980 175.900 -0.122 0.000 0.977 56 Y CA -0.442 57.635 58.100 -0.037 0.000 1.114 56 Y CB 1.556 40.001 38.460 -0.026 0.000 1.182 56 Y HN 0.272 nan 8.280 nan 0.000 0.463 57 Q N 4.716 123.886 119.800 -1.050 0.000 2.340 57 Q HA 0.162 4.502 4.340 -0.000 0.000 0.268 57 Q C -1.415 174.043 176.000 -0.904 0.000 1.031 57 Q CA -0.889 54.447 55.803 -0.778 0.000 0.804 57 Q CB 1.715 30.115 28.738 -0.564 0.000 1.286 57 Q HN 0.913 nan 8.270 nan 0.000 0.448 58 H N 2.263 121.030 119.070 -0.505 0.000 2.683 58 H HA 0.467 5.023 4.556 -0.000 0.000 0.339 58 H C -1.185 173.961 175.328 -0.303 0.000 1.081 58 H CA -0.196 55.689 56.048 -0.272 0.000 1.432 58 H CB 0.499 30.226 29.762 -0.058 0.000 1.462 58 H HN 0.339 nan 8.280 nan 0.000 0.557 59 L N 5.360 126.067 121.223 -0.859 0.000 2.661 59 L HA 0.257 4.597 4.340 -0.000 0.000 0.263 59 L C -1.877 174.567 176.870 -0.711 0.000 0.956 59 L CA -0.644 53.773 54.840 -0.705 0.000 0.918 59 L CB 1.660 43.304 42.059 -0.692 0.000 1.280 59 L HN 0.763 nan 8.230 nan 0.000 0.416 60 D N 3.685 123.765 120.400 -0.532 0.000 2.280 60 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 60 D C 0.999 177.100 176.300 -0.332 0.000 1.129 60 D CA 0.044 53.850 54.000 -0.324 0.000 0.848 60 D CB 2.049 42.776 40.800 -0.123 0.000 1.107 60 D HN 0.434 nan 8.370 nan 0.000 0.471 61 V N 3.771 123.518 119.914 -0.279 0.000 2.688 61 V HA -0.218 3.902 4.120 -0.000 0.000 0.256 61 V C 2.036 178.249 176.094 0.198 0.000 1.084 61 V CA 2.688 64.903 62.300 -0.141 0.000 1.103 61 V CB -0.447 31.378 31.823 0.004 0.000 0.688 61 V HN 0.828 nan 8.190 nan 0.000 0.480 62 T N -2.888 111.727 114.554 0.102 0.000 3.107 62 T HA 0.291 4.641 4.350 -0.000 0.000 0.249 62 T C 0.463 175.257 174.700 0.156 0.000 1.096 62 T CA 0.025 62.217 62.100 0.153 0.000 1.012 62 T CB -0.277 68.645 68.868 0.090 0.000 0.977 62 T HN 0.321 nan 8.240 nan 0.000 0.527 63 I N 1.579 122.224 120.570 0.126 0.000 2.355 63 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 63 I C 1.331 177.579 176.117 0.218 0.000 0.999 63 I CA -0.722 60.650 61.300 0.120 0.000 1.163 63 I CB 2.060 40.086 38.000 0.044 0.000 1.316 63 I HN 0.083 nan 8.210 nan 0.000 0.454 64 E N 3.687 124.023 120.200 0.226 0.000 2.058 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 64 E C 1.326 178.046 176.600 0.199 0.000 0.997 64 E CA 1.717 58.266 56.400 0.249 0.000 0.801 64 E CB 0.373 30.153 29.700 0.135 0.000 0.746 64 E HN 0.609 nan 8.360 nan 0.000 0.450 65 E N 0.928 121.200 120.200 0.120 0.000 2.097 65 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 65 E C 1.639 178.282 176.600 0.071 0.000 1.000 65 E CA 1.706 58.156 56.400 0.083 0.000 0.804 65 E CB -0.281 29.454 29.700 0.057 0.000 0.740 65 E HN 0.338 nan 8.360 nan 0.000 0.454 66 D N -0.920 119.500 120.400 0.034 0.000 2.123 66 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 66 D C 1.545 177.802 176.300 -0.072 0.000 0.992 66 D CA 1.046 55.007 54.000 -0.065 0.000 0.833 66 D CB -0.232 40.457 40.800 -0.184 0.000 0.954 66 D HN 0.275 nan 8.370 nan 0.000 0.455 67 W N 1.159 122.437 121.300 -0.037 0.000 2.378 67 W HA -0.095 4.565 4.660 -0.000 0.000 0.313 67 W C 2.630 179.132 176.519 -0.028 0.000 1.197 67 W CA 0.591 57.909 57.345 -0.044 0.000 1.304 67 W CB -0.351 29.076 29.460 -0.054 0.000 1.148 67 W HN -0.025 nan 8.180 nan 0.000 0.494 68 Q N -0.031 119.915 119.800 0.242 0.000 2.112 68 Q HA -0.278 4.062 4.340 -0.000 0.000 0.206 68 Q C 2.210 178.274 176.000 0.107 0.000 0.987 68 Q CA 1.801 57.685 55.803 0.135 0.000 0.858 68 Q CB -0.431 28.363 28.738 0.094 0.000 0.905 68 Q HN 0.331 nan 8.270 nan 0.000 0.420 69 R N 0.129 120.681 120.500 0.087 0.000 2.061 69 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 69 R C 2.340 178.689 176.300 0.083 0.000 1.140 69 R CA 1.385 57.525 56.100 0.066 0.000 0.940 69 R CB -0.496 29.821 30.300 0.029 0.000 0.839 69 R HN 0.222 nan 8.270 nan 0.000 0.429 70 V N 0.367 120.304 119.914 0.039 0.000 2.407 70 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 70 V C 2.061 178.245 176.094 0.149 0.000 1.055 70 V CA 1.851 64.174 62.300 0.037 0.000 1.049 70 V CB -0.017 31.738 31.823 -0.113 0.000 0.662 70 V HN 0.258 nan 8.190 nan 0.000 0.455 71 V N 0.408 120.417 119.914 0.158 0.000 2.427 71 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 71 V C 2.816 178.989 176.094 0.132 0.000 1.051 71 V CA 1.985 64.378 62.300 0.155 0.000 1.048 71 V CB -0.959 30.950 31.823 0.144 0.000 0.666 71 V HN 0.681 nan 8.190 nan 0.000 0.456 72 A N -0.552 122.340 122.820 0.121 0.000 1.858 72 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 72 A C 2.168 179.813 177.584 0.102 0.000 1.190 72 A CA 2.190 54.282 52.037 0.092 0.000 0.617 72 A CB -0.941 18.107 19.000 0.081 0.000 0.827 72 A HN 0.664 nan 8.150 nan 0.000 0.443 73 Y N 0.883 121.195 120.300 0.021 0.000 2.193 73 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 73 Y C 2.522 178.442 175.900 0.033 0.000 1.166 73 Y CA 1.473 59.580 58.100 0.011 0.000 1.181 73 Y CB -0.541 37.920 38.460 0.003 0.000 0.976 73 Y HN 0.302 nan 8.280 nan 0.000 0.520 74 A N 0.606 123.552 122.820 0.209 0.000 1.930 74 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 74 A C 2.310 179.948 177.584 0.091 0.000 1.175 74 A CA 1.663 53.819 52.037 0.199 0.000 0.627 74 A CB -0.560 18.578 19.000 0.231 0.000 0.815 74 A HN 0.568 nan 8.150 nan 0.000 0.443 75 R N -0.281 120.246 120.500 0.044 0.000 2.066 75 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 75 R C 2.175 178.446 176.300 -0.049 0.000 1.131 75 R CA 1.582 57.692 56.100 0.016 0.000 0.955 75 R CB -0.358 29.953 30.300 0.017 0.000 0.851 75 R HN 0.685 nan 8.270 nan 0.000 0.432 76 E N 0.590 120.725 120.200 -0.108 0.000 2.005 76 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 76 E C 2.065 178.502 176.600 -0.271 0.000 1.010 76 E CA 0.975 57.275 56.400 -0.168 0.000 0.825 76 E CB -0.067 29.519 29.700 -0.190 0.000 0.769 76 E HN 0.206 nan 8.360 nan 0.000 0.456 77 E N -0.080 119.833 120.200 -0.479 0.000 2.086 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 77 E C 1.561 177.706 176.600 -0.758 0.000 1.012 77 E CA 1.343 57.310 56.400 -0.722 0.000 0.812 77 E CB -0.080 28.948 29.700 -1.120 0.000 0.743 77 E HN 0.240 nan 8.360 nan 0.000 0.453 78 F N -1.580 118.287 119.950 -0.138 0.000 2.688 78 F HA 0.300 4.827 4.527 -0.000 0.000 0.310 78 F C 1.524 177.293 175.800 -0.052 0.000 1.098 78 F CA 0.433 58.390 58.000 -0.072 0.000 1.228 78 F CB 0.971 39.946 39.000 -0.042 0.000 1.042 78 F HN 0.092 nan 8.300 nan 0.000 0.557 79 G N 0.932 109.759 108.800 0.044 0.000 2.189 79 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 79 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 79 G C 0.273 175.199 174.900 0.044 0.000 0.975 79 G CA 0.514 45.632 45.100 0.028 0.000 0.644 79 G HN 0.810 nan 8.290 nan 0.000 0.537 80 S N -2.696 113.049 115.700 0.075 0.000 2.627 80 S HA 0.614 5.084 4.470 -0.000 0.000 0.268 80 S C -1.268 173.369 174.600 0.061 0.000 1.130 80 S CA -0.210 58.022 58.200 0.053 0.000 0.819 80 S CB 2.219 65.442 63.200 0.038 0.000 1.100 80 S HN 1.336 nan 8.310 nan 0.000 0.465 81 V N 2.110 122.047 119.914 0.039 0.000 2.380 81 V HA 0.478 4.597 4.120 -0.000 0.000 0.286 81 V C -0.621 175.481 176.094 0.014 0.000 1.015 81 V CA -0.500 61.821 62.300 0.034 0.000 0.834 81 V CB 1.362 33.209 31.823 0.040 0.000 1.009 81 V HN 1.011 nan 8.190 nan 0.000 0.428 82 D N 3.307 123.709 120.400 0.004 0.000 2.417 82 D HA 0.265 4.905 4.640 -0.000 0.000 0.207 82 D C 0.812 177.106 176.300 -0.009 0.000 1.075 82 D CA 0.665 54.663 54.000 -0.004 0.000 0.851 82 D CB 2.077 42.872 40.800 -0.008 0.000 0.976 82 D HN 0.681 nan 8.370 nan 0.000 0.505 83 G N 0.729 109.524 108.800 -0.009 0.000 2.704 83 G HA2 0.513 4.472 3.960 -0.000 0.000 0.293 83 G HA3 0.513 4.472 3.960 -0.000 0.000 0.293 83 G C -2.195 172.706 174.900 0.001 0.000 1.421 83 G CA -0.525 44.569 45.100 -0.010 0.000 0.870 83 G HN 0.020 nan 8.290 nan 0.000 0.492 84 L N 0.979 122.203 121.223 0.001 0.000 2.470 84 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 84 L C -1.210 175.669 176.870 0.013 0.000 0.964 84 L CA -0.708 54.145 54.840 0.021 0.000 0.839 84 L CB 2.271 44.339 42.059 0.015 0.000 1.276 84 L HN 0.409 nan 8.230 nan 0.000 0.403 85 V N 4.728 124.658 119.914 0.026 0.000 2.313 85 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 85 V C -0.075 176.043 176.094 0.041 0.000 1.017 85 V CA -0.650 61.658 62.300 0.014 0.000 0.823 85 V CB 1.115 32.940 31.823 0.003 0.000 1.010 85 V HN 0.722 nan 8.190 nan 0.000 0.443 86 N N 4.576 123.299 118.700 0.038 0.000 2.663 86 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 86 N C 0.725 176.260 175.510 0.040 0.000 1.129 86 N CA 0.056 53.150 53.050 0.074 0.000 0.995 86 N CB 0.691 39.211 38.487 0.056 0.000 1.324 86 N HN 0.686 nan 8.380 nan 0.000 0.512 87 N N 1.026 119.750 118.700 0.040 0.000 2.368 87 N HA 0.021 4.761 4.740 -0.000 0.000 0.178 87 N C 0.118 175.645 175.510 0.028 0.000 1.076 87 N CA -0.118 52.945 53.050 0.022 0.000 0.889 87 N CB 0.599 39.092 38.487 0.009 0.000 1.040 87 N HN 0.342 nan 8.380 nan 0.000 0.463 88 A N 0.472 123.311 122.820 0.032 0.000 2.511 88 A HA 0.542 4.861 4.320 -0.000 0.000 0.242 88 A C 0.575 178.186 177.584 0.045 0.000 1.069 88 A CA 0.613 52.663 52.037 0.022 0.000 0.763 88 A CB 0.146 19.143 19.000 -0.005 0.000 1.001 88 A HN 0.386 nan 8.150 nan 0.000 0.498 89 G N 0.081 108.907 108.800 0.043 0.000 2.349 89 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 89 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 89 G C -0.994 173.940 174.900 0.058 0.000 1.380 89 G CA -0.114 45.028 45.100 0.071 0.000 0.811 89 G HN 1.677 nan 8.290 nan 0.000 0.519 90 I N -2.308 118.308 120.570 0.077 0.000 2.865 90 I HA 0.840 5.010 4.170 -0.000 0.000 0.302 90 I C -0.133 175.970 176.117 -0.022 0.000 1.140 90 I CA -0.918 60.391 61.300 0.014 0.000 1.021 90 I CB 2.104 40.107 38.000 0.005 0.000 1.233 90 I HN 0.458 nan 8.210 nan 0.000 0.427 91 S N 1.799 117.370 115.700 -0.216 0.000 2.690 91 S HA 0.738 5.208 4.470 -0.000 0.000 0.285 91 S C -0.299 174.132 174.600 -0.282 0.000 1.135 91 S CA -0.527 57.334 58.200 -0.566 0.000 1.020 91 S CB 1.529 64.349 63.200 -0.634 0.000 1.159 91 S HN 0.812 nan 8.310 nan 0.000 0.534 92 T N 0.343 114.717 114.554 -0.300 0.000 3.041 92 T HA 0.598 4.948 4.350 -0.000 0.000 0.321 92 T C -0.595 174.068 174.700 -0.061 0.000 1.184 92 T CA -0.715 61.339 62.100 -0.076 0.000 1.050 92 T CB 1.667 70.570 68.868 0.058 0.000 1.159 92 T HN 0.788 nan 8.240 nan 0.000 0.469 93 G N 3.202 111.985 108.800 -0.027 0.000 3.881 93 G HA2 0.608 4.568 3.960 -0.000 0.000 0.319 93 G HA3 0.608 4.568 3.960 -0.000 0.000 0.319 93 G C -0.533 174.359 174.900 -0.014 0.000 1.472 93 G CA -0.673 44.411 45.100 -0.026 0.000 0.851 93 G HN 0.826 nan 8.290 nan 0.000 0.495 94 M N -0.774 118.806 119.600 -0.033 0.000 2.853 94 M HA 0.589 5.068 4.480 -0.000 0.000 0.273 94 M C -1.915 174.355 176.300 -0.050 0.000 1.128 94 M CA -0.944 54.353 55.300 -0.005 0.000 0.814 94 M CB 1.186 33.838 32.600 0.085 0.000 1.667 94 M HN -0.056 nan 8.290 nan 0.000 0.519 95 F N 1.661 121.648 119.950 0.062 0.000 2.471 95 F HA 0.257 4.783 4.527 -0.000 0.000 0.353 95 F C 1.531 177.366 175.800 0.058 0.000 1.113 95 F CA -0.069 57.965 58.000 0.057 0.000 1.262 95 F CB 0.785 39.810 39.000 0.042 0.000 1.146 95 F HN 0.712 nan 8.300 nan 0.000 0.578 96 L N 2.798 124.146 121.223 0.207 0.000 1.963 96 L HA -0.294 4.046 4.340 -0.000 0.000 0.220 96 L C 2.451 179.387 176.870 0.111 0.000 1.076 96 L CA 2.139 57.060 54.840 0.135 0.000 0.772 96 L CB -0.489 41.626 42.059 0.094 0.000 0.892 96 L HN 0.813 nan 8.230 nan 0.000 0.435 97 E N -2.203 118.064 120.200 0.111 0.000 2.455 97 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 97 E C 1.531 178.174 176.600 0.071 0.000 1.045 97 E CA 1.458 57.895 56.400 0.063 0.000 0.872 97 E CB -0.340 29.386 29.700 0.042 0.000 0.792 97 E HN 0.482 nan 8.360 nan 0.000 0.542 98 T N 0.206 114.833 114.554 0.121 0.000 3.039 98 T HA -0.035 4.315 4.350 -0.000 0.000 0.250 98 T C 0.374 175.134 174.700 0.101 0.000 1.052 98 T CA 0.017 62.186 62.100 0.116 0.000 1.125 98 T CB 0.110 69.087 68.868 0.181 0.000 0.908 98 T HN 0.261 nan 8.240 nan 0.000 0.473 99 E N 2.059 122.327 120.200 0.114 0.000 2.360 99 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 99 E C -0.235 176.426 176.600 0.102 0.000 1.022 99 E CA -0.247 56.226 56.400 0.121 0.000 0.887 99 E CB 0.690 30.494 29.700 0.173 0.000 0.990 99 E HN 0.164 nan 8.360 nan 0.000 0.426 100 S N 2.641 118.401 115.700 0.101 0.000 2.603 100 S HA 0.032 4.501 4.470 -0.000 0.000 0.268 100 S C 1.375 176.043 174.600 0.113 0.000 1.317 100 S CA -0.246 58.004 58.200 0.084 0.000 1.012 100 S CB 1.191 64.434 63.200 0.071 0.000 0.926 100 S HN 0.502 nan 8.310 nan 0.000 0.539 101 V N 2.415 122.376 119.914 0.078 0.000 2.295 101 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 101 V C 2.275 178.455 176.094 0.144 0.000 1.049 101 V CA 2.089 64.446 62.300 0.097 0.000 1.024 101 V CB -1.698 30.149 31.823 0.040 0.000 0.648 101 V HN 1.014 nan 8.190 nan 0.000 0.447 102 E N 0.830 121.089 120.200 0.099 0.000 2.118 102 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 102 E C 2.387 179.048 176.600 0.101 0.000 0.992 102 E CA 1.612 58.066 56.400 0.089 0.000 0.804 102 E CB -0.461 29.276 29.700 0.062 0.000 0.741 102 E HN 0.578 nan 8.360 nan 0.000 0.458 103 R N -0.500 120.069 120.500 0.115 0.000 2.073 103 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 103 R C 2.171 178.548 176.300 0.129 0.000 1.120 103 R CA 1.181 57.344 56.100 0.106 0.000 0.967 103 R CB -0.317 30.044 30.300 0.102 0.000 0.862 103 R HN 0.244 nan 8.270 nan 0.000 0.436 104 F N 1.497 121.472 119.950 0.041 0.000 2.069 104 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 104 F C 2.359 178.186 175.800 0.044 0.000 1.113 104 F CA 1.760 59.787 58.000 0.045 0.000 1.214 104 F CB -0.118 38.904 39.000 0.037 0.000 0.978 104 F HN -0.139 nan 8.300 nan 0.000 0.474 105 R N 0.713 121.332 120.500 0.198 0.000 2.097 105 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 105 R C 2.324 178.633 176.300 0.015 0.000 1.135 105 R CA 2.117 58.276 56.100 0.098 0.000 0.934 105 R CB -0.808 29.560 30.300 0.112 0.000 0.846 105 R HN 0.266 nan 8.270 nan 0.000 0.431 106 K N -0.009 120.410 120.400 0.032 0.000 2.049 106 K HA -0.238 4.082 4.320 -0.000 0.000 0.219 106 K C 1.786 178.380 176.600 -0.009 0.000 1.056 106 K CA 2.360 58.658 56.287 0.019 0.000 0.946 106 K CB -0.260 32.258 32.500 0.029 0.000 0.723 106 K HN 0.072 nan 8.250 nan 0.000 0.453 107 V N 0.491 120.378 119.914 -0.044 0.000 2.427 107 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 107 V C 2.347 178.380 176.094 -0.101 0.000 1.051 107 V CA 1.597 63.859 62.300 -0.063 0.000 1.048 107 V CB -0.212 31.562 31.823 -0.081 0.000 0.666 107 V HN 0.199 nan 8.190 nan 0.000 0.456 108 V N 0.192 119.989 119.914 -0.196 0.000 2.295 108 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 108 V C 2.550 178.613 176.094 -0.053 0.000 1.049 108 V CA 2.250 64.445 62.300 -0.175 0.000 1.024 108 V CB -0.675 31.024 31.823 -0.207 0.000 0.648 108 V HN 0.631 nan 8.190 nan 0.000 0.447 109 E N 0.715 120.902 120.200 -0.022 0.000 2.065 109 E HA -0.252 4.097 4.350 -0.000 0.000 0.201 109 E C 1.875 178.505 176.600 0.050 0.000 1.016 109 E CA 2.349 58.764 56.400 0.025 0.000 0.818 109 E CB -0.356 29.364 29.700 0.033 0.000 0.749 109 E HN 0.628 nan 8.360 nan 0.000 0.453 110 I N 0.082 120.676 120.570 0.039 0.000 2.141 110 I HA -0.210 3.960 4.170 -0.000 0.000 0.236 110 I C 1.982 178.140 176.117 0.067 0.000 1.071 110 I CA 1.197 62.532 61.300 0.059 0.000 1.345 110 I CB -0.644 37.382 38.000 0.042 0.000 1.066 110 I HN 0.109 nan 8.210 nan 0.000 0.406 111 N N 0.985 119.712 118.700 0.044 0.000 2.120 111 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 111 N C 1.615 177.141 175.510 0.025 0.000 1.024 111 N CA 1.292 54.364 53.050 0.037 0.000 0.852 111 N CB -0.371 38.129 38.487 0.022 0.000 1.003 111 N HN 0.228 nan 8.380 nan 0.000 0.424 112 L N 0.221 121.454 121.223 0.016 0.000 2.296 112 L HA 0.160 4.500 4.340 -0.000 0.000 0.193 112 L C 1.906 178.818 176.870 0.071 0.000 1.123 112 L CA 1.531 56.386 54.840 0.024 0.000 0.805 112 L CB -1.189 40.868 42.059 -0.004 0.000 1.004 112 L HN -0.023 nan 8.230 nan 0.000 0.478 113 T N 0.028 114.623 114.554 0.068 0.000 2.778 113 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 113 T C 1.641 176.457 174.700 0.194 0.000 1.050 113 T CA 1.325 63.500 62.100 0.125 0.000 1.137 113 T CB -0.902 68.020 68.868 0.091 0.000 0.860 113 T HN 0.607 nan 8.240 nan 0.000 0.468 114 G N 0.540 109.444 108.800 0.173 0.000 2.421 114 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 114 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 114 G C 1.710 176.751 174.900 0.235 0.000 1.171 114 G CA 0.831 46.086 45.100 0.258 0.000 0.775 114 G HN 0.447 nan 8.290 nan 0.000 0.543 115 V N 0.139 120.134 119.914 0.136 0.000 2.427 115 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 115 V C 2.305 178.360 176.094 -0.065 0.000 1.051 115 V CA 2.007 64.332 62.300 0.041 0.000 1.048 115 V CB -0.443 31.402 31.823 0.035 0.000 0.666 115 V HN 0.367 nan 8.190 nan 0.000 0.456 116 F N 1.363 121.240 119.950 -0.122 0.000 2.069 116 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 116 F C 1.995 177.631 175.800 -0.274 0.000 1.113 116 F CA 2.512 60.419 58.000 -0.154 0.000 1.214 116 F CB -0.441 38.505 39.000 -0.090 0.000 0.978 116 F HN 0.208 nan 8.300 nan 0.000 0.474 117 I N 0.473 120.766 120.570 -0.461 0.000 2.361 117 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 117 I C 2.748 178.066 176.117 -1.333 0.000 1.133 117 I CA 1.166 62.012 61.300 -0.755 0.000 1.413 117 I CB -1.608 36.192 38.000 -0.332 0.000 1.073 117 I HN 0.347 nan 8.210 nan 0.000 0.424 118 G N 1.384 109.266 108.800 -1.530 0.000 2.480 118 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 118 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 118 G C 1.718 176.013 174.900 -1.008 0.000 1.200 118 G CA 0.788 44.636 45.100 -2.087 0.000 0.782 118 G HN 0.224 nan 8.290 nan 0.000 0.554 119 M N 0.154 119.372 119.600 -0.638 0.000 2.059 119 M HA -0.019 4.461 4.480 -0.000 0.000 0.259 119 M C 2.512 178.553 176.300 -0.431 0.000 1.072 119 M CA 1.886 56.939 55.300 -0.411 0.000 1.117 119 M CB -0.388 32.045 32.600 -0.279 0.000 1.320 119 M HN 0.219 nan 8.290 nan 0.000 0.408 120 K N 0.059 120.096 120.400 -0.605 0.000 2.000 120 K HA -0.204 4.116 4.320 -0.000 0.000 0.218 120 K C 1.882 178.254 176.600 -0.380 0.000 1.053 120 K CA 2.422 58.382 56.287 -0.544 0.000 0.946 120 K CB -0.315 31.669 32.500 -0.861 0.000 0.723 120 K HN 0.240 nan 8.250 nan 0.000 0.446 121 T N 0.515 114.810 114.554 -0.432 0.000 2.635 121 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 121 T C 1.729 176.327 174.700 -0.170 0.000 1.040 121 T CA 1.611 63.557 62.100 -0.256 0.000 1.156 121 T CB -0.280 68.454 68.868 -0.222 0.000 0.863 121 T HN 0.113 nan 8.240 nan 0.000 0.430 122 V N 0.879 120.671 119.914 -0.205 0.000 2.970 122 V HA -0.023 4.097 4.120 -0.000 0.000 0.260 122 V C 2.103 178.140 176.094 -0.096 0.000 1.100 122 V CA 0.841 63.074 62.300 -0.112 0.000 1.122 122 V CB -0.571 31.191 31.823 -0.103 0.000 0.721 122 V HN 0.485 nan 8.190 nan 0.000 0.483 123 I N 0.629 121.123 120.570 -0.126 0.000 2.163 123 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 123 I C -0.098 175.984 176.117 -0.059 0.000 1.085 123 I CA 1.770 63.015 61.300 -0.092 0.000 1.347 123 I CB -1.392 36.546 38.000 -0.103 0.000 1.044 123 I HN 0.377 nan 8.210 nan 0.000 0.408 124 P HA -0.184 nan 4.420 nan 0.000 0.216 124 P C 1.430 178.716 177.300 -0.022 0.000 1.150 124 P CA 1.809 64.888 63.100 -0.035 0.000 0.837 124 P CB -0.052 31.628 31.700 -0.033 0.000 0.786 125 A N -1.117 121.691 122.820 -0.020 0.000 1.933 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 125 A C 2.175 179.755 177.584 -0.007 0.000 1.175 125 A CA 1.773 53.806 52.037 -0.006 0.000 0.628 125 A CB -1.367 17.637 19.000 0.006 0.000 0.814 125 A HN 0.129 nan 8.150 nan 0.000 0.444 126 M N -0.969 118.621 119.600 -0.016 0.000 2.200 126 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 126 M C 2.062 178.355 176.300 -0.012 0.000 1.066 126 M CA 1.322 56.614 55.300 -0.014 0.000 1.127 126 M CB -0.244 32.343 32.600 -0.022 0.000 1.379 126 M HN 0.314 nan 8.290 nan 0.000 0.420 127 K N 0.217 120.608 120.400 -0.016 0.000 2.057 127 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 127 K C 1.631 178.226 176.600 -0.007 0.000 1.049 127 K CA 1.429 57.709 56.287 -0.012 0.000 0.931 127 K CB -0.304 32.187 32.500 -0.015 0.000 0.714 127 K HN 0.182 nan 8.250 nan 0.000 0.440 128 D N 0.675 121.071 120.400 -0.007 0.000 2.133 128 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 128 D C 1.587 177.886 176.300 -0.001 0.000 0.997 128 D CA 1.456 55.455 54.000 -0.003 0.000 0.840 128 D CB 0.014 40.813 40.800 -0.002 0.000 0.947 128 D HN 0.236 nan 8.370 nan 0.000 0.452 129 A N -1.208 121.612 122.820 -0.000 0.000 2.123 129 A HA 0.401 4.721 4.320 -0.000 0.000 0.214 129 A C 1.797 179.382 177.584 0.001 0.000 1.152 129 A CA 1.308 53.346 52.037 0.002 0.000 0.728 129 A CB -0.092 18.910 19.000 0.004 0.000 0.814 129 A HN 0.434 nan 8.150 nan 0.000 0.464 130 G N -2.764 106.036 108.800 -0.000 0.000 2.131 130 G HA2 0.364 4.323 3.960 -0.000 0.000 0.223 130 G HA3 0.364 4.323 3.960 -0.000 0.000 0.223 130 G C 0.857 175.757 174.900 0.001 0.000 0.990 130 G CA 0.277 45.377 45.100 0.000 0.000 0.671 130 G HN 2.279 nan 8.290 nan 0.000 0.521 131 G N -2.281 106.519 108.800 -0.001 0.000 2.353 131 G HA2 0.701 4.661 3.960 -0.000 0.000 0.308 131 G HA3 0.701 4.661 3.960 -0.000 0.000 0.308 131 G C 0.007 174.904 174.900 -0.004 0.000 1.418 131 G CA 1.039 46.138 45.100 -0.001 0.000 0.966 131 G HN 2.326 nan 8.290 nan 0.000 0.638 132 G N -1.677 107.119 108.800 -0.006 0.000 2.441 132 G HA2 0.739 4.699 3.960 -0.000 0.000 0.294 132 G HA3 0.739 4.699 3.960 -0.000 0.000 0.294 132 G C -1.239 173.654 174.900 -0.012 0.000 1.393 132 G CA 0.752 45.846 45.100 -0.010 0.000 0.796 132 G HN 1.833 nan 8.290 nan 0.000 0.494 133 S N -0.469 115.223 115.700 -0.014 0.000 2.779 133 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 133 S C -0.756 173.831 174.600 -0.021 0.000 1.150 133 S CA -0.563 57.627 58.200 -0.016 0.000 1.057 133 S CB 0.281 63.475 63.200 -0.011 0.000 1.021 133 S HN 0.545 nan 8.310 nan 0.000 0.485 134 I N 4.602 125.155 120.570 -0.028 0.000 2.315 134 I HA 0.422 4.591 4.170 -0.000 0.000 0.291 134 I C -0.569 175.528 176.117 -0.033 0.000 1.006 134 I CA -0.655 60.625 61.300 -0.034 0.000 1.265 134 I CB 1.772 39.742 38.000 -0.049 0.000 1.387 134 I HN 0.286 nan 8.210 nan 0.000 0.475 135 V N 5.985 125.882 119.914 -0.030 0.000 2.334 135 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 135 V C -0.300 175.768 176.094 -0.043 0.000 1.016 135 V CA -0.745 61.533 62.300 -0.037 0.000 0.832 135 V CB 1.085 32.890 31.823 -0.030 0.000 0.999 135 V HN 0.590 nan 8.190 nan 0.000 0.439 136 N N 5.065 123.727 118.700 -0.064 0.000 2.437 136 N HA 0.378 5.118 4.740 -0.000 0.000 0.243 136 N C -0.345 175.087 175.510 -0.130 0.000 1.041 136 N CA -0.502 52.501 53.050 -0.079 0.000 0.940 136 N CB 1.155 39.595 38.487 -0.079 0.000 1.133 136 N HN 0.441 nan 8.380 nan 0.000 0.506 137 I N 1.334 121.843 120.570 -0.102 0.000 2.406 137 I HA 0.038 4.208 4.170 -0.000 0.000 0.293 137 I C 1.384 177.395 176.117 -0.176 0.000 1.101 137 I CA 0.378 61.603 61.300 -0.126 0.000 1.334 137 I CB -0.322 37.643 38.000 -0.058 0.000 1.421 137 I HN 0.379 nan 8.210 nan 0.000 0.513 138 S N 4.882 120.378 115.700 -0.340 0.000 3.161 138 S HA 0.581 5.051 4.470 -0.000 0.000 0.214 138 S C 0.277 174.742 174.600 -0.225 0.000 1.105 138 S CA -0.060 57.914 58.200 -0.376 0.000 1.369 138 S CB 1.147 63.907 63.200 -0.734 0.000 0.959 138 S HN 0.722 nan 8.310 nan 0.000 0.572 139 S N -2.126 113.493 115.700 -0.135 0.000 2.611 139 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 139 S C 0.312 174.979 174.600 0.111 0.000 1.156 139 S CA 0.131 58.345 58.200 0.023 0.000 0.817 139 S CB 0.561 63.756 63.200 -0.008 0.000 1.122 139 S HN 1.044 nan 8.310 nan 0.000 0.466 140 A N 1.415 124.310 122.820 0.124 0.000 2.019 140 A HA 0.264 4.584 4.320 -0.000 0.000 0.219 140 A C 2.150 179.693 177.584 -0.068 0.000 1.164 140 A CA 1.957 54.023 52.037 0.049 0.000 0.644 140 A CB -1.298 17.806 19.000 0.173 0.000 0.805 140 A HN 1.470 nan 8.150 nan 0.000 0.449 141 A N -0.724 122.095 122.820 -0.002 0.000 2.125 141 A HA 0.184 4.503 4.320 -0.000 0.000 0.219 141 A C 2.020 179.553 177.584 -0.085 0.000 1.156 141 A CA 1.511 53.549 52.037 0.003 0.000 0.671 141 A CB -0.751 18.289 19.000 0.067 0.000 0.794 141 A HN 0.730 nan 8.150 nan 0.000 0.459 142 G N -1.545 107.090 108.800 -0.274 0.000 3.088 142 G HA2 0.327 4.287 3.960 -0.000 0.000 0.217 142 G HA3 0.327 4.287 3.960 -0.000 0.000 0.217 142 G C 1.030 175.173 174.900 -1.263 0.000 1.159 142 G CA 0.144 44.810 45.100 -0.723 0.000 0.760 142 G HN 0.402 nan 8.290 nan 0.000 0.550 143 L N -0.309 120.458 121.223 -0.759 0.000 2.638 143 L HA 0.507 4.847 4.340 -0.000 0.000 0.232 143 L C 0.770 177.435 176.870 -0.341 0.000 1.099 143 L CA 0.118 54.537 54.840 -0.701 0.000 0.883 143 L CB 0.116 41.867 42.059 -0.513 0.000 1.136 143 L HN 0.366 nan 8.230 nan 0.000 0.492 144 M N -2.878 116.687 119.600 -0.057 0.000 3.012 144 M HA 0.486 4.965 4.480 -0.000 0.000 0.272 144 M C -0.835 175.637 176.300 0.286 0.000 1.187 144 M CA -0.670 54.737 55.300 0.178 0.000 0.813 144 M CB 1.327 33.895 32.600 -0.053 0.000 1.626 144 M HN -0.157 nan 8.290 nan 0.000 0.507 145 G N 2.184 111.082 108.800 0.163 0.000 2.439 145 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 145 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 145 G C -1.011 173.899 174.900 0.018 0.000 1.044 145 G CA -0.427 44.730 45.100 0.095 0.000 1.168 145 G HN 0.573 nan 8.290 nan 0.000 0.433 146 L N 2.599 123.842 121.223 0.033 0.000 2.272 146 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 146 L C 0.899 177.780 176.870 0.020 0.000 1.032 146 L CA -0.821 54.008 54.840 -0.019 0.000 0.810 146 L CB 1.602 43.650 42.059 -0.019 0.000 1.205 146 L HN 0.578 nan 8.230 nan 0.000 0.422 147 A N 4.266 127.083 122.820 -0.005 0.000 2.462 147 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 147 A C 0.943 178.468 177.584 -0.098 0.000 1.076 147 A CA -0.033 51.974 52.037 -0.050 0.000 0.773 147 A CB 0.205 19.168 19.000 -0.061 0.000 1.010 147 A HN 0.970 nan 8.150 nan 0.000 0.493 148 L N 0.119 121.231 121.223 -0.185 0.000 4.892 148 L HA -0.266 4.074 4.340 -0.000 0.000 0.403 148 L C 1.775 178.634 176.870 -0.018 0.000 0.913 148 L CA 1.212 55.934 54.840 -0.196 0.000 1.653 148 L CB -2.535 39.384 42.059 -0.233 0.000 1.780 148 L HN 0.974 nan 8.230 nan 0.000 0.597 149 T N -4.073 110.524 114.554 0.071 0.000 3.054 149 T HA 0.102 4.452 4.350 -0.000 0.000 0.259 149 T C 1.325 176.150 174.700 0.208 0.000 1.092 149 T CA 1.225 63.440 62.100 0.192 0.000 1.121 149 T CB 0.987 70.033 68.868 0.297 0.000 0.912 149 T HN 0.482 nan 8.240 nan 0.000 0.489 150 S N 1.920 117.720 115.700 0.167 0.000 4.156 150 S HA -0.375 4.094 4.470 -0.000 0.000 0.538 150 S C 1.897 176.686 174.600 0.314 0.000 1.201 150 S CA 3.710 62.052 58.200 0.237 0.000 3.605 150 S CB -1.750 61.591 63.200 0.235 0.000 2.074 150 S HN 1.202 nan 8.310 nan 0.000 0.457 151 S N -0.087 115.768 115.700 0.258 0.000 2.423 151 S HA -0.093 4.376 4.470 -0.000 0.000 0.231 151 S C 1.630 176.169 174.600 -0.101 0.000 1.014 151 S CA 1.668 59.736 58.200 -0.220 0.000 0.965 151 S CB -0.694 62.204 63.200 -0.503 0.000 0.785 151 S HN 0.767 nan 8.310 nan 0.000 0.495 152 Y N 2.871 123.141 120.300 -0.050 0.000 2.220 152 Y HA 0.190 4.740 4.550 -0.000 0.000 0.291 152 Y C 2.438 178.367 175.900 0.049 0.000 1.129 152 Y CA 0.860 58.952 58.100 -0.014 0.000 1.161 152 Y CB -0.974 37.494 38.460 0.013 0.000 0.997 152 Y HN 0.273 nan 8.280 nan 0.000 0.522 153 G N -0.331 108.536 108.800 0.113 0.000 2.394 153 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 153 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 153 G C 1.815 176.828 174.900 0.188 0.000 1.165 153 G CA 0.773 45.950 45.100 0.128 0.000 0.784 153 G HN 0.559 nan 8.290 nan 0.000 0.535 154 A N 1.322 124.222 122.820 0.134 0.000 1.933 154 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 154 A C 2.738 180.377 177.584 0.092 0.000 1.175 154 A CA 2.543 54.660 52.037 0.133 0.000 0.628 154 A CB -0.675 18.468 19.000 0.238 0.000 0.814 154 A HN 0.706 nan 8.150 nan 0.000 0.444 155 S N -0.664 115.024 115.700 -0.019 0.000 2.387 155 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 155 S C 1.753 176.321 174.600 -0.052 0.000 1.026 155 S CA 1.108 59.277 58.200 -0.052 0.000 0.972 155 S CB -0.181 62.955 63.200 -0.107 0.000 0.814 155 S HN 0.405 nan 8.310 nan 0.000 0.477 156 K N 0.118 120.442 120.400 -0.127 0.000 2.288 156 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 156 K C 1.409 177.974 176.600 -0.058 0.000 1.048 156 K CA 0.585 56.767 56.287 -0.175 0.000 0.956 156 K CB -0.347 31.928 32.500 -0.375 0.000 0.746 156 K HN 0.590 nan 8.250 nan 0.000 0.461 157 W N 0.896 122.153 121.300 -0.072 0.000 2.481 157 W HA -0.001 4.658 4.660 -0.000 0.000 0.293 157 W C 2.334 178.843 176.519 -0.017 0.000 1.201 157 W CA 1.421 58.751 57.345 -0.024 0.000 1.328 157 W CB -0.676 28.769 29.460 -0.025 0.000 1.112 157 W HN 0.172 nan 8.180 nan 0.000 0.546 158 G N -0.137 108.791 108.800 0.213 0.000 2.440 158 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G C 1.432 176.369 174.900 0.062 0.000 1.154 158 G CA 1.527 46.696 45.100 0.114 0.000 0.767 158 G HN 0.125 nan 8.290 nan 0.000 0.552 159 V N 0.654 120.584 119.914 0.026 0.000 2.427 159 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 159 V C 2.769 178.855 176.094 -0.014 0.000 1.051 159 V CA 2.076 64.370 62.300 -0.010 0.000 1.048 159 V CB -0.418 31.371 31.823 -0.057 0.000 0.666 159 V HN 0.453 nan 8.190 nan 0.000 0.456 160 R N 0.607 121.106 120.500 -0.002 0.000 2.091 160 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 160 R C 2.190 178.506 176.300 0.027 0.000 1.136 160 R CA 2.013 58.124 56.100 0.018 0.000 0.959 160 R CB -0.703 29.592 30.300 -0.008 0.000 0.856 160 R HN 0.501 nan 8.270 nan 0.000 0.437 161 G N 0.145 108.976 108.800 0.052 0.000 2.551 161 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 161 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 161 G C 1.195 176.116 174.900 0.034 0.000 1.137 161 G CA 0.127 45.258 45.100 0.051 0.000 0.798 161 G HN 0.274 nan 8.290 nan 0.000 0.536 162 L N 1.304 122.545 121.223 0.031 0.000 2.072 162 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 162 L C 2.876 179.758 176.870 0.019 0.000 1.079 162 L CA 2.011 56.870 54.840 0.032 0.000 0.752 162 L CB -0.529 41.555 42.059 0.042 0.000 0.906 162 L HN 0.157 nan 8.230 nan 0.000 0.436 163 S N -0.352 115.350 115.700 0.005 0.000 2.368 163 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 163 S C 1.881 176.477 174.600 -0.008 0.000 1.030 163 S CA 1.511 59.705 58.200 -0.010 0.000 0.999 163 S CB -0.324 62.862 63.200 -0.023 0.000 0.844 163 S HN 0.451 nan 8.310 nan 0.000 0.459 164 K N 1.146 121.546 120.400 -0.001 0.000 2.097 164 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 164 K C 2.235 178.832 176.600 -0.004 0.000 1.050 164 K CA 1.327 57.612 56.287 -0.005 0.000 0.938 164 K CB -0.533 31.968 32.500 0.001 0.000 0.718 164 K HN 0.432 nan 8.250 nan 0.000 0.442 165 L N -1.132 120.094 121.223 0.005 0.000 2.109 165 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 165 L C 2.329 179.201 176.870 0.004 0.000 1.086 165 L CA 1.610 56.454 54.840 0.007 0.000 0.760 165 L CB -0.683 41.385 42.059 0.015 0.000 0.910 165 L HN -0.053 nan 8.230 nan 0.000 0.437 166 A N 0.508 123.330 122.820 0.004 0.000 1.933 166 A HA 0.037 4.356 4.320 -0.000 0.000 0.218 166 A C 2.531 180.106 177.584 -0.014 0.000 1.175 166 A CA 1.730 53.765 52.037 -0.004 0.000 0.628 166 A CB -1.105 17.890 19.000 -0.010 0.000 0.814 166 A HN 0.621 nan 8.150 nan 0.000 0.444 167 A N -0.169 122.640 122.820 -0.018 0.000 1.969 167 A HA 0.053 4.372 4.320 -0.000 0.000 0.218 167 A C 2.329 179.898 177.584 -0.026 0.000 1.169 167 A CA 1.887 53.908 52.037 -0.027 0.000 0.635 167 A CB -1.029 17.951 19.000 -0.034 0.000 0.810 167 A HN 1.199 nan 8.150 nan 0.000 0.445 168 V N -1.506 118.397 119.914 -0.019 0.000 2.379 168 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 168 V C 1.783 177.870 176.094 -0.011 0.000 1.044 168 V CA 2.367 64.657 62.300 -0.017 0.000 1.036 168 V CB -0.738 31.078 31.823 -0.012 0.000 0.664 168 V HN 0.596 nan 8.190 nan 0.000 0.453 169 E N 0.598 120.793 120.200 -0.008 0.000 2.158 169 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 169 E C 1.630 178.225 176.600 -0.009 0.000 0.982 169 E CA 1.223 57.620 56.400 -0.005 0.000 0.823 169 E CB -0.090 29.610 29.700 -0.001 0.000 0.766 169 E HN 0.616 nan 8.360 nan 0.000 0.468 170 L N 0.017 121.232 121.223 -0.013 0.000 2.872 170 L HA 0.281 4.621 4.340 -0.000 0.000 0.245 170 L C 1.785 178.648 176.870 -0.012 0.000 1.211 170 L CA -0.408 54.423 54.840 -0.015 0.000 1.013 170 L CB 0.524 42.569 42.059 -0.022 0.000 1.326 170 L HN 0.089 nan 8.230 nan 0.000 0.525 171 G N 0.857 109.650 108.800 -0.011 0.000 2.453 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 171 G C 1.588 176.490 174.900 0.004 0.000 1.201 171 G CA 1.458 46.553 45.100 -0.008 0.000 0.784 171 G HN 0.422 nan 8.290 nan 0.000 0.545 172 T N -1.406 113.151 114.554 0.006 0.000 3.098 172 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 172 T C 1.355 176.060 174.700 0.007 0.000 1.145 172 T CA 1.287 63.394 62.100 0.011 0.000 1.092 172 T CB 0.018 68.892 68.868 0.010 0.000 0.908 172 T HN 0.169 nan 8.240 nan 0.000 0.526 173 D N 1.517 121.918 120.400 0.002 0.000 2.340 173 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 173 D C 0.811 177.112 176.300 0.000 0.000 1.039 173 D CA 0.004 54.003 54.000 -0.002 0.000 0.866 173 D CB 0.028 40.823 40.800 -0.008 0.000 0.913 173 D HN 0.424 nan 8.370 nan 0.000 0.523 174 R N -0.079 120.424 120.500 0.005 0.000 3.776 174 R HA -0.168 4.172 4.340 -0.000 0.000 0.312 174 R C -0.280 176.022 176.300 0.003 0.000 1.181 174 R CA 0.416 56.522 56.100 0.010 0.000 0.836 174 R CB -2.298 28.010 30.300 0.013 0.000 1.324 174 R HN 0.271 nan 8.270 nan 0.000 0.501 175 I N 1.584 122.150 120.570 -0.006 0.000 2.307 175 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 175 I C 0.614 176.720 176.117 -0.018 0.000 1.021 175 I CA -0.499 60.792 61.300 -0.014 0.000 1.224 175 I CB 1.194 39.180 38.000 -0.023 0.000 1.376 175 I HN -0.053 nan 8.210 nan 0.000 0.470 176 R N 4.836 125.326 120.500 -0.016 0.000 2.457 176 R HA 0.675 5.015 4.340 -0.000 0.000 0.284 176 R C -1.017 175.266 176.300 -0.028 0.000 1.024 176 R CA -0.631 55.456 56.100 -0.022 0.000 1.025 176 R CB 1.740 32.031 30.300 -0.014 0.000 1.063 176 R HN 0.365 nan 8.270 nan 0.000 0.493 177 V N 2.635 122.529 119.914 -0.032 0.000 2.462 177 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 177 V C -0.836 175.238 176.094 -0.033 0.000 1.020 177 V CA -0.952 61.328 62.300 -0.034 0.000 0.857 177 V CB 1.320 33.122 31.823 -0.034 0.000 1.013 177 V HN 0.826 nan 8.190 nan 0.000 0.431 178 N N 1.614 120.294 118.700 -0.034 0.000 2.381 178 N HA 0.772 5.512 4.740 -0.000 0.000 0.294 178 N C -0.667 174.815 175.510 -0.046 0.000 1.216 178 N CA -0.757 52.275 53.050 -0.030 0.000 0.803 178 N CB 2.152 40.625 38.487 -0.023 0.000 1.372 178 N HN 0.703 nan 8.380 nan 0.000 0.500 179 S N -0.257 115.419 115.700 -0.039 0.000 2.498 179 S HA 0.553 5.022 4.470 -0.000 0.000 0.317 179 S C -0.648 173.865 174.600 -0.146 0.000 1.090 179 S CA -0.737 57.383 58.200 -0.133 0.000 1.089 179 S CB 0.892 63.995 63.200 -0.162 0.000 0.997 179 S HN 0.244 nan 8.310 nan 0.000 0.470 180 V N 4.455 124.239 119.914 -0.216 0.000 2.509 180 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 180 V C -0.222 175.701 176.094 -0.285 0.000 1.047 180 V CA -0.434 61.791 62.300 -0.125 0.000 0.952 180 V CB 0.970 32.749 31.823 -0.073 0.000 0.988 180 V HN 0.934 nan 8.190 nan 0.000 0.469 181 H N 5.431 124.473 119.070 -0.046 0.000 2.791 181 H HA 0.311 4.867 4.556 -0.000 0.000 0.272 181 H C -2.621 172.702 175.328 -0.009 0.000 1.188 181 H CA -1.480 54.538 56.048 -0.050 0.000 1.436 181 H CB 1.813 31.520 29.762 -0.092 0.000 1.467 181 H HN 0.469 nan 8.280 nan 0.000 0.500 182 P HA 0.152 nan 4.420 nan 0.000 0.281 182 P C 0.433 177.810 177.300 0.128 0.000 1.249 182 P CA -0.061 63.086 63.100 0.078 0.000 0.810 182 P CB 2.282 34.007 31.700 0.041 0.000 1.008 183 G N 1.975 110.851 108.800 0.126 0.000 3.365 183 G HA2 0.329 4.289 3.960 -0.000 0.000 0.185 183 G HA3 0.329 4.289 3.960 -0.000 0.000 0.185 183 G C 0.122 175.047 174.900 0.043 0.000 1.565 183 G CA -0.486 44.746 45.100 0.219 0.000 0.984 183 G HN 0.362 nan 8.290 nan 0.000 0.604 184 M N 1.391 120.857 119.600 -0.224 0.000 2.219 184 M HA 0.330 4.810 4.480 -0.000 0.000 0.353 184 M C -0.405 175.742 176.300 -0.255 0.000 1.304 184 M CA 0.565 55.629 55.300 -0.394 0.000 1.115 184 M CB 0.508 32.541 32.600 -0.945 0.000 1.664 184 M HN 0.218 nan 8.290 nan 0.000 0.459 185 T N 2.832 117.290 114.554 -0.160 0.000 2.900 185 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 185 T C -1.201 173.475 174.700 -0.040 0.000 1.044 185 T CA -0.439 61.609 62.100 -0.086 0.000 0.995 185 T CB 1.434 70.267 68.868 -0.058 0.000 1.072 185 T HN 0.394 nan 8.240 nan 0.000 0.473 186 Y N 2.457 122.695 120.300 -0.103 0.000 2.436 186 Y HA 0.524 5.074 4.550 -0.000 0.000 0.343 186 Y C -0.026 175.840 175.900 -0.056 0.000 1.008 186 Y CA 0.003 58.056 58.100 -0.078 0.000 1.241 186 Y CB 0.135 38.557 38.460 -0.063 0.000 1.153 186 Y HN 0.523 nan 8.280 nan 0.000 0.521 187 T N 9.217 123.364 114.554 -0.678 0.000 2.982 187 T HA 0.215 4.565 4.350 -0.000 0.000 0.321 187 T C -2.062 172.338 174.700 -0.499 0.000 1.229 187 T CA -1.201 60.562 62.100 -0.560 0.000 1.044 187 T CB 2.094 70.810 68.868 -0.254 0.000 1.184 187 T HN 0.367 nan 8.240 nan 0.000 0.477 188 P HA -0.169 nan 4.420 nan 0.000 0.220 188 P C 1.520 178.755 177.300 -0.109 0.000 1.144 188 P CA 1.071 64.052 63.100 -0.198 0.000 0.800 188 P CB 0.170 31.788 31.700 -0.136 0.000 0.772 189 M N 0.548 120.077 119.600 -0.119 0.000 2.064 189 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 189 M C 2.147 178.417 176.300 -0.050 0.000 1.073 189 M CA 2.927 58.183 55.300 -0.074 0.000 1.124 189 M CB -0.896 31.655 32.600 -0.081 0.000 1.326 189 M HN -0.003 nan 8.290 nan 0.000 0.410 190 T N -1.012 113.506 114.554 -0.061 0.000 2.833 190 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 190 T C 1.762 176.492 174.700 0.050 0.000 1.054 190 T CA 1.218 63.312 62.100 -0.010 0.000 1.135 190 T CB -0.860 68.000 68.868 -0.013 0.000 0.869 190 T HN 0.489 nan 8.240 nan 0.000 0.466 191 A N 1.807 124.663 122.820 0.060 0.000 1.930 191 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 191 A C 2.431 180.065 177.584 0.084 0.000 1.175 191 A CA 1.236 53.368 52.037 0.159 0.000 0.627 191 A CB -0.480 18.648 19.000 0.212 0.000 0.815 191 A HN 0.394 nan 8.150 nan 0.000 0.443 192 E N -0.133 120.090 120.200 0.038 0.000 2.268 192 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 192 E C 1.563 178.181 176.600 0.030 0.000 0.995 192 E CA 1.401 57.817 56.400 0.026 0.000 0.836 192 E CB -0.596 29.109 29.700 0.007 0.000 0.763 192 E HN 0.578 nan 8.360 nan 0.000 0.491 193 T N -0.674 113.901 114.554 0.034 0.000 3.148 193 T HA 0.168 4.518 4.350 -0.000 0.000 0.253 193 T C 1.230 175.961 174.700 0.051 0.000 1.134 193 T CA 0.723 62.846 62.100 0.038 0.000 1.051 193 T CB 0.162 69.051 68.868 0.034 0.000 0.959 193 T HN 0.364 nan 8.240 nan 0.000 0.525 194 G N 1.573 110.408 108.800 0.058 0.000 2.157 194 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 194 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 194 G C 0.098 175.039 174.900 0.069 0.000 0.979 194 G CA -0.583 44.551 45.100 0.056 0.000 0.650 194 G HN 0.494 nan 8.290 nan 0.000 0.529 195 I N 1.587 122.215 120.570 0.097 0.000 2.505 195 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 195 I C 1.032 177.205 176.117 0.094 0.000 1.104 195 I CA 0.190 61.560 61.300 0.116 0.000 1.387 195 I CB 0.266 38.338 38.000 0.120 0.000 1.404 195 I HN 0.154 nan 8.210 nan 0.000 0.528 196 R N 5.892 126.400 120.500 0.014 0.000 2.368 196 R HA 0.259 4.599 4.340 -0.000 0.000 0.302 196 R C 0.294 176.462 176.300 -0.218 0.000 1.002 196 R CA -0.709 55.317 56.100 -0.122 0.000 0.929 196 R CB 1.202 31.453 30.300 -0.082 0.000 1.073 196 R HN 0.526 nan 8.270 nan 0.000 0.464 197 Q N 1.565 121.042 119.800 -0.538 0.000 2.382 197 Q HA 0.495 4.834 4.340 -0.000 0.000 0.229 197 Q C 0.101 175.950 176.000 -0.251 0.000 1.006 197 Q CA -0.399 55.108 55.803 -0.493 0.000 0.916 197 Q CB 1.199 29.409 28.738 -0.880 0.000 1.235 197 Q HN 0.760 nan 8.270 nan 0.000 0.512 198 G N 0.584 109.294 108.800 -0.151 0.000 2.640 198 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 198 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 198 G C -1.305 173.565 174.900 -0.051 0.000 1.229 198 G CA -0.506 44.538 45.100 -0.094 0.000 0.796 198 G HN 0.720 nan 8.290 nan 0.000 0.654 199 E N -0.038 120.141 120.200 -0.035 0.000 2.413 199 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 199 E C 1.578 178.170 176.600 -0.013 0.000 1.015 199 E CA 1.712 58.101 56.400 -0.018 0.000 0.916 199 E CB 0.428 30.119 29.700 -0.015 0.000 0.947 199 E HN 2.173 nan 8.360 nan 0.000 0.440 200 G N 3.955 112.754 108.800 -0.000 0.000 2.284 200 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.247 200 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.247 200 G C 0.848 175.748 174.900 -0.001 0.000 1.012 200 G CA 0.317 45.415 45.100 -0.002 0.000 0.618 200 G HN 0.624 nan 8.290 nan 0.000 0.521 201 N N -0.278 118.426 118.700 0.007 0.000 2.571 201 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 201 N C -0.216 175.344 175.510 0.083 0.000 1.154 201 N CA 0.799 53.860 53.050 0.018 0.000 0.907 201 N CB -0.033 38.451 38.487 -0.005 0.000 0.977 201 N HN 0.577 nan 8.380 nan 0.000 0.449 202 Y N -0.052 120.204 120.300 -0.074 0.000 2.609 202 Y HA 0.322 4.872 4.550 -0.000 0.000 0.350 202 Y C -1.990 173.864 175.900 -0.077 0.000 1.050 202 Y CA -2.040 56.003 58.100 -0.095 0.000 1.290 202 Y CB 1.760 40.132 38.460 -0.147 0.000 1.094 202 Y HN -0.075 nan 8.280 nan 0.000 0.583 203 P HA -0.151 nan 4.420 nan 0.000 0.215 203 P C 0.500 177.719 177.300 -0.135 0.000 1.157 203 P CA 1.517 64.520 63.100 -0.161 0.000 0.868 203 P CB 0.388 31.992 31.700 -0.161 0.000 0.788 204 N N -0.724 117.802 118.700 -0.290 0.000 2.530 204 N HA 0.014 4.754 4.740 -0.000 0.000 0.216 204 N C -0.360 175.219 175.510 0.115 0.000 1.315 204 N CA 0.822 53.825 53.050 -0.078 0.000 0.858 204 N CB -0.765 37.682 38.487 -0.068 0.000 1.138 204 N HN 0.116 nan 8.380 nan 0.000 0.473 205 T N -0.382 114.245 114.554 0.122 0.000 2.991 205 T HA 0.220 4.570 4.350 -0.000 0.000 0.303 205 T C -1.921 172.844 174.700 0.108 0.000 1.015 205 T CA -1.236 60.947 62.100 0.137 0.000 1.007 205 T CB 2.601 71.490 68.868 0.035 0.000 1.034 205 T HN -0.232 nan 8.240 nan 0.000 0.446 206 P HA -0.124 nan 4.420 nan 0.000 0.218 206 P C 1.425 178.758 177.300 0.054 0.000 1.154 206 P CA 1.510 64.655 63.100 0.076 0.000 0.872 206 P CB 0.062 31.808 31.700 0.077 0.000 0.790 207 M N -2.734 116.895 119.600 0.048 0.000 2.686 207 M HA 0.090 4.570 4.480 -0.000 0.000 0.246 207 M C 1.066 177.384 176.300 0.029 0.000 1.096 207 M CA 1.016 56.334 55.300 0.030 0.000 1.076 207 M CB -0.705 31.906 32.600 0.018 0.000 1.504 207 M HN 0.054 nan 8.290 nan 0.000 0.524 208 G N 2.982 111.809 108.800 0.044 0.000 2.225 208 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 208 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 208 G C 0.053 174.988 174.900 0.059 0.000 1.024 208 G CA 0.853 45.980 45.100 0.045 0.000 0.784 208 G HN 0.628 nan 8.290 nan 0.000 0.507 209 R N -2.850 117.691 120.500 0.069 0.000 2.728 209 R HA 0.646 4.986 4.340 -0.000 0.000 0.274 209 R C -1.431 174.829 176.300 -0.068 0.000 1.032 209 R CA -0.857 55.269 56.100 0.042 0.000 0.866 209 R CB 0.763 31.061 30.300 -0.003 0.000 1.263 209 R HN 0.408 nan 8.270 nan 0.000 0.475 210 V N 0.879 120.713 119.914 -0.134 0.000 2.785 210 V HA 0.588 4.708 4.120 -0.000 0.000 0.300 210 V C 0.640 176.659 176.094 -0.124 0.000 1.062 210 V CA 0.604 62.747 62.300 -0.260 0.000 1.029 210 V CB 1.615 33.270 31.823 -0.279 0.000 1.024 210 V HN 0.870 nan 8.190 nan 0.000 0.477 214 P HA -0.162 nan 4.420 nan 0.000 0.216 214 P C 1.288 178.583 177.300 -0.008 0.000 1.153 214 P CA 2.224 65.315 63.100 -0.016 0.000 0.858 214 P CB 0.165 31.847 31.700 -0.030 0.000 0.789 215 G N -0.255 108.544 108.800 -0.002 0.000 2.470 215 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 215 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 215 G C 1.344 176.244 174.900 -0.000 0.000 1.121 215 G CA 0.425 45.524 45.100 -0.001 0.000 0.766 215 G HN 0.311 nan 8.290 nan 0.000 0.553 216 E N 0.021 120.221 120.200 0.001 0.000 2.150 216 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 216 E C 2.351 178.951 176.600 0.000 0.000 0.985 216 E CA 0.565 56.965 56.400 0.001 0.000 0.814 216 E CB -0.057 29.643 29.700 -0.000 0.000 0.752 216 E HN 0.522 nan 8.360 nan 0.000 0.466 217 I N 0.777 121.346 120.570 -0.002 0.000 2.703 217 I HA -0.066 4.104 4.170 -0.000 0.000 0.259 217 I C 2.518 178.632 176.117 -0.005 0.000 1.151 217 I CA 0.403 61.701 61.300 -0.002 0.000 1.470 217 I CB -0.218 37.780 38.000 -0.003 0.000 1.112 217 I HN -0.003 nan 8.210 nan 0.000 0.437 218 A N 1.349 124.165 122.820 -0.006 0.000 1.972 218 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 218 A C 2.400 179.980 177.584 -0.006 0.000 1.169 218 A CA 1.815 53.848 52.037 -0.008 0.000 0.635 218 A CB -1.262 17.734 19.000 -0.008 0.000 0.810 218 A HN 0.448 nan 8.150 nan 0.000 0.446 219 G N -0.695 108.103 108.800 -0.004 0.000 2.422 219 G HA2 0.055 4.014 3.960 -0.000 0.000 0.218 219 G HA3 0.055 4.014 3.960 -0.000 0.000 0.218 219 G C 1.610 176.509 174.900 -0.002 0.000 1.140 219 G CA 1.208 46.307 45.100 -0.003 0.000 0.775 219 G HN 0.762 nan 8.290 nan 0.000 0.545 220 A N 0.054 122.873 122.820 -0.002 0.000 1.970 220 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 220 A C 2.533 180.114 177.584 -0.005 0.000 1.170 220 A CA 1.370 53.406 52.037 -0.001 0.000 0.645 220 A CB -0.280 18.722 19.000 0.002 0.000 0.816 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 V N -0.276 119.633 119.914 -0.009 0.000 2.295 221 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 221 V C 2.529 178.616 176.094 -0.011 0.000 1.049 221 V CA 2.001 64.294 62.300 -0.013 0.000 1.024 221 V CB -0.936 30.879 31.823 -0.014 0.000 0.648 221 V HN 0.345 nan 8.190 nan 0.000 0.447 222 V N 0.060 119.968 119.914 -0.010 0.000 2.392 222 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 222 V C 2.522 178.612 176.094 -0.007 0.000 1.059 222 V CA 2.119 64.413 62.300 -0.010 0.000 1.051 222 V CB -0.742 31.076 31.823 -0.009 0.000 0.658 222 V HN 0.527 nan 8.190 nan 0.000 0.455 223 K N 0.194 120.592 120.400 -0.004 0.000 2.002 223 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 223 K C 2.107 178.707 176.600 -0.000 0.000 1.048 223 K CA 1.651 57.938 56.287 -0.000 0.000 0.930 223 K CB -0.268 32.233 32.500 0.002 0.000 0.714 223 K HN 0.434 nan 8.250 nan 0.000 0.438 224 L N 0.857 122.078 121.223 -0.003 0.000 2.093 224 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 224 L C 2.473 179.340 176.870 -0.006 0.000 1.085 224 L CA 0.353 55.190 54.840 -0.004 0.000 0.755 224 L CB -0.402 41.651 42.059 -0.010 0.000 0.904 224 L HN 0.147 nan 8.230 nan 0.000 0.435 225 L N -0.075 121.143 121.223 -0.009 0.000 2.141 225 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 225 L C 1.775 178.640 176.870 -0.008 0.000 1.094 225 L CA 0.935 55.768 54.840 -0.011 0.000 0.763 225 L CB -0.766 41.285 42.059 -0.015 0.000 0.908 225 L HN 0.320 nan 8.230 nan 0.000 0.437 226 S N -1.460 114.237 115.700 -0.005 0.000 2.603 226 S HA 0.043 4.513 4.470 -0.000 0.000 0.268 226 S C 0.893 175.496 174.600 0.004 0.000 1.317 226 S CA -0.553 57.645 58.200 -0.002 0.000 1.012 226 S CB 0.578 63.777 63.200 -0.002 0.000 0.926 226 S HN 0.283 nan 8.310 nan 0.000 0.539 227 D N 1.341 121.744 120.400 0.005 0.000 2.351 227 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 227 D C 1.140 177.449 176.300 0.016 0.000 0.968 227 D CA 1.123 55.129 54.000 0.011 0.000 0.899 227 D CB -0.422 40.382 40.800 0.007 0.000 0.907 227 D HN 0.662 nan 8.370 nan 0.000 0.514 228 T N 0.408 114.970 114.554 0.013 0.000 2.977 228 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 228 T C 1.589 176.305 174.700 0.026 0.000 1.105 228 T CA 0.926 63.035 62.100 0.015 0.000 1.116 228 T CB -0.005 68.869 68.868 0.010 0.000 0.878 228 T HN 0.165 nan 8.240 nan 0.000 0.509 229 S N 0.808 116.525 115.700 0.029 0.000 2.525 229 S HA 0.233 4.703 4.470 -0.000 0.000 0.242 229 S C 1.565 176.198 174.600 0.056 0.000 1.164 229 S CA -0.212 58.012 58.200 0.040 0.000 1.154 229 S CB 0.092 63.306 63.200 0.022 0.000 0.875 229 S HN 0.391 nan 8.310 nan 0.000 0.482 230 S N 0.150 115.892 115.700 0.069 0.000 2.442 230 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 230 S C 1.057 175.761 174.600 0.173 0.000 1.007 230 S CA 0.543 58.796 58.200 0.088 0.000 0.965 230 S CB -0.645 62.594 63.200 0.065 0.000 0.773 230 S HN 0.629 nan 8.310 nan 0.000 0.504 231 Y N 1.701 121.998 120.300 -0.005 0.000 2.467 231 Y HA 0.465 5.015 4.550 -0.000 0.000 0.250 231 Y C 0.134 176.031 175.900 -0.004 0.000 1.155 231 Y CA -1.498 56.600 58.100 -0.004 0.000 1.249 231 Y CB 0.284 38.742 38.460 -0.004 0.000 1.146 231 Y HN 0.047 nan 8.280 nan 0.000 0.524 232 V N 1.910 121.827 119.914 0.006 0.000 2.432 232 V HA 0.401 4.521 4.120 -0.000 0.000 0.271 232 V C -0.263 175.788 176.094 -0.072 0.000 1.046 232 V CA 0.078 62.345 62.300 -0.055 0.000 0.945 232 V CB 0.720 32.535 31.823 -0.013 0.000 0.992 232 V HN 0.264 nan 8.190 nan 0.000 0.471 233 T N 1.692 116.182 114.554 -0.107 0.000 3.193 233 T HA 0.576 4.925 4.350 -0.000 0.000 0.332 233 T C 0.541 175.193 174.700 -0.080 0.000 1.208 233 T CA -0.014 62.035 62.100 -0.085 0.000 1.080 233 T CB 1.432 70.240 68.868 -0.099 0.000 1.180 233 T HN 1.332 nan 8.240 nan 0.000 0.469 234 G N 1.018 109.786 108.800 -0.053 0.000 2.160 234 G HA2 0.091 4.050 3.960 -0.000 0.000 0.251 234 G HA3 0.091 4.050 3.960 -0.000 0.000 0.251 234 G C 0.266 175.144 174.900 -0.037 0.000 1.008 234 G CA 0.221 45.295 45.100 -0.042 0.000 0.724 234 G HN 1.333 nan 8.290 nan 0.000 0.514 235 A N -0.400 122.400 122.820 -0.034 0.000 2.248 235 A HA 0.889 5.209 4.320 -0.000 0.000 0.316 235 A C 0.337 177.924 177.584 0.006 0.000 1.101 235 A CA 0.191 52.214 52.037 -0.023 0.000 0.875 235 A CB 0.725 19.710 19.000 -0.026 0.000 1.207 235 A HN 1.141 nan 8.150 nan 0.000 0.504 236 E N -0.257 119.952 120.200 0.015 0.000 2.275 236 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 236 E C -2.052 174.586 176.600 0.064 0.000 0.882 236 E CA -0.762 55.689 56.400 0.085 0.000 0.758 236 E CB 1.660 31.365 29.700 0.009 0.000 1.195 236 E HN 0.379 nan 8.360 nan 0.000 0.419 237 L N 2.114 123.419 121.223 0.136 0.000 2.376 237 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 237 L C -1.316 175.621 176.870 0.111 0.000 0.987 237 L CA -0.624 54.260 54.840 0.074 0.000 0.828 237 L CB 1.528 43.611 42.059 0.040 0.000 1.249 237 L HN 0.784 nan 8.230 nan 0.000 0.409 238 A N 5.203 128.056 122.820 0.055 0.000 2.252 238 A HA 0.680 5.000 4.320 -0.000 0.000 0.309 238 A C -0.832 176.783 177.584 0.052 0.000 1.285 238 A CA -0.449 51.624 52.037 0.060 0.000 0.900 238 A CB 0.637 19.636 19.000 -0.001 0.000 1.157 238 A HN 0.527 nan 8.150 nan 0.000 0.536 239 V N 4.494 124.445 119.914 0.061 0.000 2.257 239 V HA 0.343 4.463 4.120 -0.000 0.000 0.269 239 V C -0.401 175.724 176.094 0.052 0.000 1.040 239 V CA -0.089 62.236 62.300 0.042 0.000 0.813 239 V CB 0.500 32.340 31.823 0.028 0.000 1.065 239 V HN 0.990 nan 8.190 nan 0.000 0.457 240 D N 2.453 122.889 120.400 0.061 0.000 2.704 240 D HA 0.114 4.754 4.640 -0.000 0.000 0.291 240 D C 1.063 177.405 176.300 0.069 0.000 1.610 240 D CA 0.310 54.359 54.000 0.083 0.000 0.807 240 D CB 0.254 41.164 40.800 0.183 0.000 1.233 240 D HN 0.683 nan 8.370 nan 0.000 0.445 241 G N 0.740 109.564 108.800 0.039 0.000 2.258 241 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.274 241 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.274 241 G C 1.253 176.198 174.900 0.075 0.000 1.021 241 G CA 0.812 45.932 45.100 0.034 0.000 0.798 241 G HN 1.493 nan 8.290 nan 0.000 0.507 242 G N -2.378 106.481 108.800 0.097 0.000 2.143 242 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 242 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 242 G C 1.037 176.051 174.900 0.191 0.000 0.991 242 G CA 0.871 46.036 45.100 0.109 0.000 0.689 242 G HN 1.248 nan 8.290 nan 0.000 0.522 243 W N 0.731 122.029 121.300 -0.004 0.000 2.374 243 W HA 0.058 4.718 4.660 -0.000 0.000 0.288 243 W C 2.154 178.661 176.519 -0.021 0.000 1.218 243 W CA 2.059 59.404 57.345 -0.000 0.000 1.245 243 W CB -0.413 29.052 29.460 0.009 0.000 1.126 243 W HN 0.182 nan 8.180 nan 0.000 0.545 244 T N -1.475 113.125 114.554 0.078 0.000 3.057 244 T HA -0.052 4.298 4.350 -0.000 0.000 0.254 244 T C 0.795 175.456 174.700 -0.065 0.000 1.094 244 T CA 1.147 63.197 62.100 -0.084 0.000 1.088 244 T CB -0.140 68.674 68.868 -0.089 0.000 0.934 244 T HN -0.071 nan 8.240 nan 0.000 0.497 245 T N 1.803 116.351 114.554 -0.011 0.000 2.997 245 T HA 0.503 4.852 4.350 -0.000 0.000 0.311 245 T C 0.574 175.272 174.700 -0.004 0.000 1.079 245 T CA 0.289 62.383 62.100 -0.010 0.000 0.982 245 T CB -1.027 67.846 68.868 0.008 0.000 1.032 245 T HN 0.513 nan 8.240 nan 0.000 0.581 246 G N 6.178 114.962 108.800 -0.026 0.000 2.954 246 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.672 246 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.672 246 G C -2.407 172.470 174.900 -0.038 0.000 1.598 246 G CA -0.600 44.487 45.100 -0.022 0.000 1.063 246 G HN 0.712 nan 8.290 nan 0.000 0.584 247 P HA 0.314 nan 4.420 nan 0.000 0.272 247 P C 0.429 177.713 177.300 -0.026 0.000 1.230 247 P CA 0.016 63.015 63.100 -0.169 0.000 0.788 247 P CB 0.775 32.350 31.700 -0.208 0.000 0.949 248 T N 0.518 115.057 114.554 -0.024 0.000 2.930 248 T HA 0.080 4.430 4.350 -0.000 0.000 0.306 248 T C 1.753 176.518 174.700 0.108 0.000 1.045 248 T CA -0.464 61.672 62.100 0.061 0.000 1.134 248 T CB 0.046 68.955 68.868 0.069 0.000 0.961 248 T HN 0.147 nan 8.240 nan 0.000 0.545 249 V N 5.288 125.254 119.914 0.086 0.000 2.277 249 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 249 V C 2.593 178.748 176.094 0.102 0.000 1.067 249 V CA 2.262 64.613 62.300 0.085 0.000 1.047 249 V CB -0.814 31.044 31.823 0.058 0.000 0.649 249 V HN 0.899 nan 8.190 nan 0.000 0.447 250 K N -0.810 119.649 120.400 0.099 0.000 2.074 250 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 250 K C 2.242 178.926 176.600 0.140 0.000 1.048 250 K CA 2.313 58.658 56.287 0.096 0.000 0.926 250 K CB -0.346 32.203 32.500 0.082 0.000 0.713 250 K HN 0.610 nan 8.250 nan 0.000 0.444 251 Y N 0.571 120.888 120.300 0.029 0.000 2.352 251 Y HA -0.144 4.405 4.550 -0.000 0.000 0.292 251 Y C 1.748 177.665 175.900 0.028 0.000 1.136 251 Y CA 0.919 59.038 58.100 0.032 0.000 1.227 251 Y CB 0.152 38.640 38.460 0.046 0.000 0.991 251 Y HN -0.157 nan 8.280 nan 0.000 0.545 252 V N 0.379 120.444 119.914 0.251 0.000 2.453 252 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 252 V C 1.852 177.982 176.094 0.060 0.000 1.048 252 V CA 1.776 64.166 62.300 0.151 0.000 1.049 252 V CB -0.420 31.480 31.823 0.127 0.000 0.672 252 V HN 0.408 nan 8.190 nan 0.000 0.457 253 M N 0.112 119.744 119.600 0.054 0.000 2.608 253 M HA 0.230 4.710 4.480 -0.000 0.000 0.224 253 M C 1.399 177.697 176.300 -0.003 0.000 1.204 253 M CA 0.638 55.952 55.300 0.023 0.000 0.984 253 M CB -0.272 32.345 32.600 0.028 0.000 1.691 253 M HN 0.486 nan 8.290 nan 0.000 0.469 254 G N 1.535 110.313 108.800 -0.036 0.000 2.296 254 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.282 254 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.282 254 G C -0.092 174.778 174.900 -0.050 0.000 1.014 254 G CA 0.506 45.558 45.100 -0.081 0.000 0.812 254 G HN 0.533 nan 8.290 nan 0.000 0.508 255 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 255 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 255 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 255 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481