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 3orl_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR DHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIXXX XXXXXXXXXX XXXXXXTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHNGEPP EAPKVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.688 174.700 -0.020 0.000 1.109 3 T CA 0.000 62.119 62.100 0.032 0.000 1.349 3 T CB 0.000 68.930 68.868 0.103 0.000 0.612 4 P HA 0.434 nan 4.420 nan 0.000 0.271 4 P C 0.800 178.011 177.300 -0.148 0.000 1.216 4 P CA -0.337 62.694 63.100 -0.114 0.000 0.771 4 P CB 1.266 32.877 31.700 -0.147 0.000 0.864 5 S N 1.582 117.228 115.700 -0.091 0.000 2.357 5 S HA -0.014 4.454 4.470 -0.002 0.000 0.221 5 S C 0.753 175.295 174.600 -0.097 0.000 1.031 5 S CA 1.315 59.468 58.200 -0.078 0.000 0.982 5 S CB -0.520 62.655 63.200 -0.042 0.000 0.853 5 S HN 0.802 nan 8.310 nan 0.000 0.458 6 H N -1.176 117.840 119.070 -0.090 0.000 3.277 6 H HA 0.737 5.292 4.556 -0.002 0.000 0.329 6 H C -0.602 174.676 175.328 -0.084 0.000 1.034 6 H CA -0.282 55.717 56.048 -0.083 0.000 1.530 6 H CB 0.117 29.847 29.762 -0.053 0.000 1.837 6 H HN 0.635 nan 8.280 nan 0.000 0.493 7 L N 0.838 121.992 121.223 -0.116 0.000 2.335 7 L HA 0.900 5.238 4.340 -0.002 0.000 0.268 7 L C 1.905 178.730 176.870 -0.074 0.000 1.016 7 L CA 0.078 54.849 54.840 -0.115 0.000 0.805 7 L CB 0.770 42.711 42.059 -0.196 0.000 1.311 7 L HN 2.165 nan 8.230 nan 0.000 0.456 8 S N -1.000 114.685 115.700 -0.025 0.000 2.829 8 S HA -0.274 4.194 4.470 -0.002 0.000 0.267 8 S C 1.354 175.966 174.600 0.020 0.000 1.293 8 S CA 2.760 61.003 58.200 0.072 0.000 1.375 8 S CB -2.164 61.169 63.200 0.223 0.000 1.700 8 S HN 3.108 nan 8.310 nan 0.000 0.668 9 D N -0.497 119.891 120.400 -0.019 0.000 3.041 9 D HA -0.352 4.286 4.640 -0.002 0.000 0.214 9 D C 0.958 177.197 176.300 -0.100 0.000 1.153 9 D CA 2.451 56.423 54.000 -0.046 0.000 0.972 9 D CB -2.095 38.687 40.800 -0.031 0.000 1.126 9 D HN 0.867 nan 8.370 nan 0.000 0.400 10 R N -1.795 118.610 120.500 -0.160 0.000 2.316 10 R HA 0.283 4.621 4.340 -0.002 0.000 0.201 10 R C -0.476 175.490 176.300 -0.557 0.000 0.888 10 R CA 0.257 56.130 56.100 -0.380 0.000 1.041 10 R CB 0.800 30.799 30.300 -0.500 0.000 1.115 10 R HN 0.527 nan 8.270 nan 0.000 0.559 11 Y N 0.404 120.662 120.300 -0.071 0.000 2.331 11 Y HA 0.343 4.891 4.550 -0.002 0.000 0.334 11 Y C -0.181 175.655 175.900 -0.107 0.000 0.960 11 Y CA -0.756 57.293 58.100 -0.086 0.000 1.130 11 Y CB 1.735 40.131 38.460 -0.106 0.000 1.164 11 Y HN -0.042 nan 8.280 nan 0.000 0.458 12 E N 4.949 125.178 120.200 0.048 0.000 2.014 12 E HA 0.478 4.827 4.350 -0.002 0.000 0.275 12 E C -0.632 175.959 176.600 -0.014 0.000 0.997 12 E CA -0.688 55.709 56.400 -0.005 0.000 0.804 12 E CB 0.150 29.841 29.700 -0.014 0.000 1.090 12 E HN 0.751 nan 8.360 nan 0.000 0.401 13 L N 2.636 123.817 121.223 -0.070 0.000 2.455 13 L HA 0.482 4.821 4.340 -0.002 0.000 0.272 13 L C 1.337 178.180 176.870 -0.044 0.000 1.174 13 L CA -0.088 54.684 54.840 -0.114 0.000 0.869 13 L CB 0.958 42.812 42.059 -0.343 0.000 1.130 13 L HN 0.733 nan 8.230 nan 0.000 0.474 14 G N 1.439 110.260 108.800 0.035 0.000 3.099 14 G HA2 0.514 4.472 3.960 -0.002 0.000 0.151 14 G HA3 0.514 4.472 3.960 -0.002 0.000 0.151 14 G C -0.208 174.785 174.900 0.155 0.000 1.265 14 G CA 0.159 45.294 45.100 0.059 0.000 0.981 14 G HN 0.645 nan 8.290 nan 0.000 0.601 15 E N -0.698 119.538 120.200 0.059 0.000 2.467 15 E HA 0.306 4.654 4.350 -0.002 0.000 0.264 15 E C 0.180 176.728 176.600 -0.087 0.000 1.020 15 E CA -0.075 56.333 56.400 0.014 0.000 0.945 15 E CB -0.052 29.642 29.700 -0.010 0.000 0.942 15 E HN 0.427 nan 8.360 nan 0.000 0.449 16 I N 2.481 122.904 120.570 -0.244 0.000 2.452 16 I HA 0.021 4.189 4.170 -0.002 0.000 0.287 16 I C 1.278 177.232 176.117 -0.272 0.000 1.079 16 I CA 0.147 61.141 61.300 -0.510 0.000 1.387 16 I CB 0.657 38.283 38.000 -0.623 0.000 1.404 16 I HN 0.639 nan 8.210 nan 0.000 0.522 17 L N 6.182 127.266 121.223 -0.233 0.000 2.179 17 L HA 0.243 4.582 4.340 -0.002 0.000 0.208 17 L C 1.053 177.859 176.870 -0.106 0.000 1.096 17 L CA 0.359 55.144 54.840 -0.091 0.000 0.779 17 L CB -0.312 41.748 42.059 0.003 0.000 0.922 17 L HN 0.832 nan 8.230 nan 0.000 0.443 18 G N -1.705 106.958 108.800 -0.228 0.000 2.340 18 G HA2 0.330 4.289 3.960 -0.002 0.000 0.298 18 G HA3 0.330 4.289 3.960 -0.002 0.000 0.298 18 G C -1.789 172.921 174.900 -0.317 0.000 1.498 18 G CA -0.842 44.158 45.100 -0.167 0.000 0.847 18 G HN -0.220 nan 8.290 nan 0.000 0.594 19 F N 0.645 120.585 119.950 -0.017 0.000 2.436 19 F HA 0.691 5.217 4.527 -0.003 0.000 0.340 19 F C 1.059 176.868 175.800 0.014 0.000 1.113 19 F CA 0.243 58.241 58.000 -0.004 0.000 1.022 19 F CB 2.293 41.287 39.000 -0.011 0.000 1.128 19 F HN 0.688 nan 8.300 nan 0.000 0.466 20 G N 0.611 109.527 108.800 0.192 0.000 2.601 20 G HA2 0.430 4.389 3.960 -0.002 0.000 0.317 20 G HA3 0.430 4.389 3.960 -0.002 0.000 0.317 20 G C 0.965 175.962 174.900 0.162 0.000 1.246 20 G CA -0.393 44.794 45.100 0.146 0.000 1.012 20 G HN 0.844 nan 8.290 nan 0.000 0.494 21 G N -0.218 108.663 108.800 0.135 0.000 2.507 21 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.221 21 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.221 21 G C 1.104 176.111 174.900 0.178 0.000 1.119 21 G CA 1.641 46.826 45.100 0.141 0.000 0.751 21 G HN 0.941 nan 8.290 nan 0.000 0.574 22 M N -1.328 118.400 119.600 0.214 0.000 4.045 22 M HA 0.520 4.998 4.480 -0.002 0.000 0.498 22 M C -0.478 175.974 176.300 0.254 0.000 1.896 22 M CA -0.441 55.007 55.300 0.247 0.000 0.626 22 M CB 1.174 34.022 32.600 0.412 0.000 1.458 22 M HN 0.155 nan 8.290 nan 0.000 0.556 23 S N -0.807 115.024 115.700 0.219 0.000 2.580 23 S HA 0.478 4.947 4.470 -0.002 0.000 0.281 23 S C -1.557 173.129 174.600 0.144 0.000 1.129 23 S CA -0.844 57.474 58.200 0.196 0.000 0.862 23 S CB 1.311 64.715 63.200 0.341 0.000 1.090 23 S HN 0.587 nan 8.310 nan 0.000 0.451 24 E N 1.313 121.546 120.200 0.055 0.000 2.156 24 E HA 0.636 4.985 4.350 -0.002 0.000 0.279 24 E C -0.959 175.560 176.600 -0.136 0.000 0.965 24 E CA -1.160 55.111 56.400 -0.214 0.000 0.789 24 E CB 1.630 31.148 29.700 -0.304 0.000 1.098 24 E HN 0.424 nan 8.360 nan 0.000 0.397 25 V N 4.357 124.127 119.914 -0.242 0.000 2.350 25 V HA 0.175 4.293 4.120 -0.002 0.000 0.276 25 V C 0.028 176.005 176.094 -0.195 0.000 1.028 25 V CA -0.653 61.586 62.300 -0.103 0.000 0.860 25 V CB 0.360 32.157 31.823 -0.045 0.000 0.990 25 V HN 0.703 nan 8.190 nan 0.000 0.453 26 H N 3.609 122.625 119.070 -0.090 0.000 2.496 26 H HA 0.410 4.964 4.556 -0.003 0.000 0.342 26 H C -0.452 174.843 175.328 -0.055 0.000 1.170 26 H CA -0.754 55.242 56.048 -0.087 0.000 1.274 26 H CB 2.591 32.298 29.762 -0.091 0.000 1.538 26 H HN 0.494 nan 8.280 nan 0.000 0.542 27 L N 2.448 123.698 121.223 0.046 0.000 2.302 27 L HA 0.390 4.728 4.340 -0.002 0.000 0.285 27 L C -0.035 176.813 176.870 -0.036 0.000 1.090 27 L CA -0.183 54.622 54.840 -0.058 0.000 0.866 27 L CB -0.580 41.372 42.059 -0.177 0.000 1.244 27 L HN 0.620 nan 8.230 nan 0.000 0.435 28 A N 4.020 126.831 122.820 -0.015 0.000 2.240 28 A HA 0.949 5.268 4.320 -0.002 0.000 0.292 28 A C 0.079 177.674 177.584 0.017 0.000 1.121 28 A CA -0.046 51.997 52.037 0.010 0.000 0.851 28 A CB 0.457 19.474 19.000 0.027 0.000 1.167 28 A HN 0.861 nan 8.150 nan 0.000 0.503 29 R N 0.845 121.381 120.500 0.060 0.000 2.451 29 R HA 0.525 4.864 4.340 -0.002 0.000 0.307 29 R C -0.936 175.422 176.300 0.095 0.000 0.965 29 R CA -0.479 55.654 56.100 0.055 0.000 0.865 29 R CB 0.482 30.791 30.300 0.014 0.000 1.174 29 R HN 0.866 nan 8.270 nan 0.000 0.455 30 D N 2.600 123.070 120.400 0.117 0.000 2.382 30 D HA 0.081 4.720 4.640 -0.002 0.000 0.259 30 D C 0.868 177.074 176.300 -0.156 0.000 1.224 30 D CA -0.243 53.764 54.000 0.012 0.000 0.894 30 D CB 0.815 41.660 40.800 0.075 0.000 1.127 30 D HN 0.520 nan 8.370 nan 0.000 0.487 31 L N 3.577 124.641 121.223 -0.265 0.000 2.209 31 L HA -0.042 4.296 4.340 -0.002 0.000 0.207 31 L C 2.893 179.441 176.870 -0.537 0.000 1.094 31 L CA 0.933 55.589 54.840 -0.307 0.000 0.790 31 L CB -0.369 41.560 42.059 -0.217 0.000 0.932 31 L HN 0.400 nan 8.230 nan 0.000 0.447 32 R N 0.199 120.440 120.500 -0.431 0.000 2.057 32 R HA -0.134 4.205 4.340 -0.002 0.000 0.229 32 R C 1.612 177.669 176.300 -0.404 0.000 1.136 32 R CA 2.017 57.887 56.100 -0.383 0.000 0.952 32 R CB -1.356 28.794 30.300 -0.250 0.000 0.848 32 R HN 0.295 nan 8.270 nan 0.000 0.430 33 D N -0.710 119.519 120.400 -0.284 0.000 2.340 33 D HA 0.074 4.713 4.640 -0.002 0.000 0.220 33 D C -0.517 175.749 176.300 -0.057 0.000 1.039 33 D CA 0.118 54.031 54.000 -0.145 0.000 0.866 33 D CB -0.015 40.718 40.800 -0.111 0.000 0.913 33 D HN 0.638 nan 8.370 nan 0.000 0.523 34 H N -1.213 117.830 119.070 -0.045 0.000 2.677 34 H HA -0.187 4.368 4.556 -0.002 0.000 0.321 34 H C 0.519 175.836 175.328 -0.018 0.000 1.171 34 H CA 1.119 57.149 56.048 -0.030 0.000 1.139 34 H CB -2.116 27.630 29.762 -0.028 0.000 1.515 34 H HN 0.339 nan 8.280 nan 0.000 0.423 35 R N 0.569 121.099 120.500 0.050 0.000 2.725 35 R HA 0.454 4.792 4.340 -0.002 0.000 0.277 35 R C -0.570 175.765 176.300 0.059 0.000 0.987 35 R CA -0.647 55.483 56.100 0.050 0.000 0.901 35 R CB 1.118 31.430 30.300 0.020 0.000 1.207 35 R HN 0.087 nan 8.270 nan 0.000 0.463 36 D N 0.568 121.003 120.400 0.058 0.000 2.351 36 D HA 0.485 5.123 4.640 -0.002 0.000 0.251 36 D C -0.598 175.759 176.300 0.096 0.000 1.137 36 D CA 0.308 54.320 54.000 0.020 0.000 0.879 36 D CB 1.656 42.426 40.800 -0.051 0.000 1.181 36 D HN 0.376 nan 8.370 nan 0.000 0.448 37 V N 1.060 121.019 119.914 0.075 0.000 3.159 37 V HA 0.792 4.910 4.120 -0.002 0.000 0.308 37 V C -1.321 174.845 176.094 0.120 0.000 1.190 37 V CA -0.740 61.676 62.300 0.193 0.000 1.037 37 V CB 2.196 34.178 31.823 0.265 0.000 1.060 37 V HN 0.618 nan 8.190 nan 0.000 0.437 38 A N 2.979 125.903 122.820 0.172 0.000 2.330 38 A HA 0.842 5.160 4.320 -0.002 0.000 0.327 38 A C -1.253 176.365 177.584 0.057 0.000 1.155 38 A CA -0.471 51.645 52.037 0.132 0.000 0.803 38 A CB 1.567 20.685 19.000 0.196 0.000 1.208 38 A HN 0.883 nan 8.150 nan 0.000 0.477 39 V N 3.062 123.002 119.914 0.044 0.000 2.407 39 V HA 0.328 4.446 4.120 -0.002 0.000 0.291 39 V C 0.059 176.212 176.094 0.098 0.000 1.018 39 V CA -0.634 61.683 62.300 0.028 0.000 0.842 39 V CB 1.575 33.350 31.823 -0.081 0.000 0.996 39 V HN 0.895 nan 8.190 nan 0.000 0.426 40 K N 4.643 125.130 120.400 0.145 0.000 2.263 40 K HA 0.587 4.905 4.320 -0.002 0.000 0.282 40 K C -1.050 175.754 176.600 0.340 0.000 1.089 40 K CA -0.298 56.116 56.287 0.211 0.000 0.907 40 K CB 1.045 33.661 32.500 0.192 0.000 1.148 40 K HN 0.534 nan 8.250 nan 0.000 0.470 41 V N 5.388 125.418 119.914 0.195 0.000 2.435 41 V HA 0.228 4.346 4.120 -0.002 0.000 0.290 41 V C -0.053 175.933 176.094 -0.179 0.000 1.030 41 V CA -1.217 61.100 62.300 0.029 0.000 0.881 41 V CB 1.227 33.052 31.823 0.004 0.000 0.983 41 V HN 0.680 nan 8.190 nan 0.000 0.445 42 L N 5.424 126.199 121.223 -0.746 0.000 2.490 42 L HA 0.237 4.575 4.340 -0.002 0.000 0.274 42 L C 0.899 177.630 176.870 -0.231 0.000 1.201 42 L CA 0.514 54.939 54.840 -0.692 0.000 0.869 42 L CB 0.077 41.488 42.059 -1.081 0.000 1.123 42 L HN 0.606 nan 8.230 nan 0.000 0.484 43 R N 4.055 124.506 120.500 -0.082 0.000 2.640 43 R HA 0.063 4.402 4.340 -0.002 0.000 0.270 43 R C 1.215 177.496 176.300 -0.032 0.000 1.024 43 R CA 0.359 56.455 56.100 -0.007 0.000 1.085 43 R CB 0.231 30.544 30.300 0.022 0.000 0.963 43 R HN 0.935 nan 8.270 nan 0.000 0.426 44 A N 3.193 126.011 122.820 -0.003 0.000 1.933 44 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 44 A C 1.647 179.222 177.584 -0.015 0.000 1.175 44 A CA 1.814 53.849 52.037 -0.003 0.000 0.628 44 A CB -0.323 18.683 19.000 0.010 0.000 0.814 44 A HN 0.913 nan 8.150 nan 0.000 0.444 45 D N 0.360 120.740 120.400 -0.034 0.000 2.144 45 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 45 D C 1.699 177.937 176.300 -0.104 0.000 0.978 45 D CA 1.151 55.114 54.000 -0.062 0.000 0.833 45 D CB -0.511 40.244 40.800 -0.074 0.000 0.961 45 D HN 0.491 nan 8.370 nan 0.000 0.470 46 L N 0.338 121.471 121.223 -0.151 0.000 2.492 46 L HA 0.152 4.491 4.340 -0.002 0.000 0.223 46 L C 2.599 179.449 176.870 -0.033 0.000 1.132 46 L CA 0.470 55.155 54.840 -0.258 0.000 0.850 46 L CB -0.119 41.682 42.059 -0.431 0.000 0.966 46 L HN 0.030 nan 8.230 nan 0.000 0.454 47 A N -0.015 122.816 122.820 0.020 0.000 2.123 47 A HA -0.011 4.308 4.320 -0.002 0.000 0.214 47 A C 1.999 179.658 177.584 0.125 0.000 1.152 47 A CA 0.503 52.619 52.037 0.132 0.000 0.728 47 A CB -0.164 18.896 19.000 0.099 0.000 0.814 47 A HN 0.294 nan 8.150 nan 0.000 0.464 48 R N 0.194 120.725 120.500 0.051 0.000 2.449 48 R HA 0.082 4.420 4.340 -0.002 0.000 0.262 48 R C -0.806 175.519 176.300 0.041 0.000 1.006 48 R CA 0.091 56.207 56.100 0.026 0.000 1.104 48 R CB 0.006 30.309 30.300 0.005 0.000 1.206 48 R HN 0.289 nan 8.270 nan 0.000 0.538 49 D N 0.781 121.238 120.400 0.096 0.000 2.440 49 D HA 0.149 4.787 4.640 -0.002 0.000 0.252 49 D C -1.770 174.659 176.300 0.215 0.000 1.180 49 D CA -2.233 51.858 54.000 0.152 0.000 0.894 49 D CB 2.005 42.927 40.800 0.202 0.000 1.111 49 D HN -0.135 nan 8.370 nan 0.000 0.544 50 P HA -0.153 nan 4.420 nan 0.000 0.217 50 P C 1.231 178.647 177.300 0.195 0.000 1.148 50 P CA 0.767 63.942 63.100 0.125 0.000 0.828 50 P CB 0.456 32.183 31.700 0.046 0.000 0.783 51 S N 0.150 115.954 115.700 0.173 0.000 2.354 51 S HA -0.160 4.308 4.470 -0.002 0.000 0.219 51 S C 1.809 176.464 174.600 0.092 0.000 1.035 51 S CA 1.366 59.621 58.200 0.091 0.000 1.037 51 S CB -1.475 61.738 63.200 0.022 0.000 0.956 51 S HN 0.091 nan 8.310 nan 0.000 0.428 52 F N 0.385 120.410 119.950 0.125 0.000 2.134 52 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 52 F C 2.342 178.251 175.800 0.181 0.000 1.097 52 F CA 1.356 59.439 58.000 0.138 0.000 1.264 52 F CB -0.702 38.368 39.000 0.116 0.000 1.001 52 F HN 0.178 nan 8.300 nan 0.000 0.479 53 Y N 0.677 121.133 120.300 0.259 0.000 2.114 53 Y HA -0.280 4.268 4.550 -0.003 0.000 0.282 53 Y C 2.099 178.102 175.900 0.171 0.000 1.165 53 Y CA 1.731 59.934 58.100 0.173 0.000 1.148 53 Y CB -0.449 38.077 38.460 0.110 0.000 0.972 53 Y HN -0.024 nan 8.280 nan 0.000 0.504 54 L N -0.351 121.080 121.223 0.346 0.000 2.109 54 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 54 L C 2.676 179.609 176.870 0.105 0.000 1.086 54 L CA 1.450 56.417 54.840 0.213 0.000 0.760 54 L CB -0.504 41.658 42.059 0.171 0.000 0.910 54 L HN 0.121 nan 8.230 nan 0.000 0.437 55 R N -0.221 120.335 120.500 0.093 0.000 2.081 55 R HA -0.226 4.112 4.340 -0.002 0.000 0.235 55 R C 2.324 178.662 176.300 0.064 0.000 1.131 55 R CA 1.755 57.878 56.100 0.037 0.000 0.960 55 R CB -0.333 29.950 30.300 -0.030 0.000 0.856 55 R HN 0.216 nan 8.270 nan 0.000 0.436 56 F N 0.876 120.815 119.950 -0.019 0.000 2.113 56 F HA -0.133 4.392 4.527 -0.003 0.000 0.297 56 F C 2.848 178.585 175.800 -0.105 0.000 1.103 56 F CA 2.335 60.305 58.000 -0.050 0.000 1.248 56 F CB -0.449 38.518 39.000 -0.056 0.000 0.999 56 F HN 0.049 nan 8.300 nan 0.000 0.475 57 R N 0.627 121.187 120.500 0.101 0.000 2.127 57 R HA -0.150 4.188 4.340 -0.002 0.000 0.238 57 R C 2.179 178.456 176.300 -0.037 0.000 1.134 57 R CA 2.260 58.360 56.100 -0.001 0.000 0.975 57 R CB -2.202 28.072 30.300 -0.044 0.000 0.865 57 R HN 0.490 nan 8.270 nan 0.000 0.447 58 R N 1.147 121.627 120.500 -0.033 0.000 2.057 58 R HA -0.010 4.329 4.340 -0.002 0.000 0.229 58 R C 2.194 178.434 176.300 -0.101 0.000 1.136 58 R CA 1.570 57.640 56.100 -0.049 0.000 0.952 58 R CB -1.089 29.193 30.300 -0.030 0.000 0.848 58 R HN 0.763 nan 8.270 nan 0.000 0.430 59 E N 0.227 120.337 120.200 -0.151 0.000 2.515 59 E HA 0.040 4.388 4.350 -0.002 0.000 0.201 59 E C 1.912 178.339 176.600 -0.289 0.000 1.071 59 E CA 0.533 56.807 56.400 -0.209 0.000 0.880 59 E CB 0.035 29.594 29.700 -0.234 0.000 0.828 59 E HN 0.674 nan 8.360 nan 0.000 0.540 60 A N 0.770 123.416 122.820 -0.289 0.000 1.887 60 A HA -0.049 4.270 4.320 -0.002 0.000 0.210 60 A C 1.938 179.428 177.584 -0.156 0.000 1.221 60 A CA 0.392 52.264 52.037 -0.275 0.000 0.635 60 A CB 0.046 18.906 19.000 -0.234 0.000 0.881 60 A HN 0.065 nan 8.150 nan 0.000 0.456 61 Q N -0.262 119.472 119.800 -0.111 0.000 2.451 61 Q HA 0.080 4.418 4.340 -0.002 0.000 0.206 61 Q C 0.890 176.852 176.000 -0.063 0.000 0.947 61 Q CA 0.488 56.247 55.803 -0.072 0.000 0.937 61 Q CB -0.029 28.680 28.738 -0.048 0.000 1.025 61 Q HN 0.706 nan 8.270 nan 0.000 0.511 62 N N -0.293 118.361 118.700 -0.077 0.000 2.282 62 N HA 0.135 4.873 4.740 -0.002 0.000 0.185 62 N C -0.203 175.267 175.510 -0.067 0.000 1.099 62 N CA -0.332 52.680 53.050 -0.064 0.000 0.878 62 N CB 0.628 39.078 38.487 -0.062 0.000 0.993 62 N HN -0.003 nan 8.380 nan 0.000 0.481 63 A N 1.553 124.322 122.820 -0.086 0.000 2.491 63 A HA 0.466 4.785 4.320 -0.002 0.000 0.261 63 A C 0.412 177.973 177.584 -0.039 0.000 1.101 63 A CA -0.249 51.743 52.037 -0.075 0.000 0.772 63 A CB 0.014 18.954 19.000 -0.100 0.000 1.043 63 A HN 0.248 nan 8.150 nan 0.000 0.501 64 A N 2.593 125.410 122.820 -0.005 0.000 2.477 64 A HA 0.534 4.853 4.320 -0.002 0.000 0.246 64 A C 0.721 178.296 177.584 -0.015 0.000 1.078 64 A CA 0.336 52.371 52.037 -0.002 0.000 0.770 64 A CB 0.063 19.073 19.000 0.016 0.000 1.011 64 A HN 2.061 nan 8.150 nan 0.000 0.494 65 A N 3.263 126.071 122.820 -0.020 0.000 2.280 65 A HA 0.617 4.935 4.320 -0.002 0.000 0.320 65 A C -0.340 177.240 177.584 -0.008 0.000 1.366 65 A CA -0.304 51.724 52.037 -0.016 0.000 0.938 65 A CB -0.185 18.820 19.000 0.007 0.000 1.157 65 A HN 0.779 nan 8.150 nan 0.000 0.536 66 L N 1.696 122.903 121.223 -0.028 0.000 2.341 66 L HA 0.466 4.805 4.340 -0.002 0.000 0.267 66 L C -0.051 176.838 176.870 0.031 0.000 1.009 66 L CA -0.918 53.941 54.840 0.033 0.000 0.819 66 L CB 2.208 44.264 42.059 -0.004 0.000 1.323 66 L HN 0.694 nan 8.230 nan 0.000 0.425 67 N N 0.778 119.524 118.700 0.077 0.000 2.609 67 N HA 0.364 5.102 4.740 -0.002 0.000 0.234 67 N C -1.369 174.012 175.510 -0.216 0.000 1.001 67 N CA -0.172 52.865 53.050 -0.022 0.000 0.926 67 N CB 0.227 38.729 38.487 0.025 0.000 1.130 67 N HN 0.547 nan 8.380 nan 0.000 0.510 68 H N 1.915 120.764 119.070 -0.367 0.000 3.086 68 H HA 0.310 4.865 4.556 -0.002 0.000 0.353 68 H C -2.197 172.969 175.328 -0.271 0.000 1.134 68 H CA -1.407 54.331 56.048 -0.516 0.000 1.248 68 H CB 1.814 31.093 29.762 -0.805 0.000 1.878 68 H HN 0.303 nan 8.280 nan 0.000 0.527 69 P HA -0.068 nan 4.420 nan 0.000 0.219 69 P C 0.468 177.655 177.300 -0.188 0.000 1.146 69 P CA 1.705 64.603 63.100 -0.337 0.000 0.808 69 P CB 0.273 31.744 31.700 -0.382 0.000 0.779 70 A N -1.770 120.989 122.820 -0.102 0.000 2.348 70 A HA 0.239 4.557 4.320 -0.002 0.000 0.224 70 A C 0.756 178.427 177.584 0.146 0.000 1.227 70 A CA 0.017 52.107 52.037 0.090 0.000 0.885 70 A CB -0.411 18.698 19.000 0.182 0.000 0.933 70 A HN 0.111 nan 8.150 nan 0.000 0.506 71 I N 0.625 121.255 120.570 0.100 0.000 2.433 71 I HA 0.238 4.407 4.170 -0.002 0.000 0.292 71 I C -0.630 175.504 176.117 0.028 0.000 1.001 71 I CA -0.997 60.350 61.300 0.077 0.000 1.119 71 I CB 2.258 40.196 38.000 -0.104 0.000 1.289 71 I HN -0.199 nan 8.210 nan 0.000 0.438 72 V N 5.986 125.938 119.914 0.063 0.000 2.450 72 V HA 0.141 4.260 4.120 -0.002 0.000 0.281 72 V C 0.851 176.902 176.094 -0.071 0.000 1.019 72 V CA -0.318 61.976 62.300 -0.010 0.000 1.062 72 V CB 0.662 32.486 31.823 0.002 0.000 0.979 72 V HN 0.823 nan 8.190 nan 0.000 0.477 73 A N 6.111 128.844 122.820 -0.146 0.000 2.409 73 A HA 0.536 4.855 4.320 -0.002 0.000 0.267 73 A C -0.080 177.225 177.584 -0.464 0.000 1.127 73 A CA -0.292 51.617 52.037 -0.214 0.000 0.795 73 A CB 0.329 19.273 19.000 -0.094 0.000 1.061 73 A HN 0.665 nan 8.150 nan 0.000 0.502 74 V N 3.501 123.250 119.914 -0.275 0.000 2.546 74 V HA 0.177 4.296 4.120 -0.002 0.000 0.284 74 V C 0.340 176.337 176.094 -0.162 0.000 1.050 74 V CA 0.192 62.339 62.300 -0.256 0.000 0.981 74 V CB 0.434 32.196 31.823 -0.101 0.000 0.990 74 V HN 0.935 nan 8.190 nan 0.000 0.474 75 Y N 0.951 121.271 120.300 0.033 0.000 2.472 75 Y HA 0.366 4.915 4.550 -0.002 0.000 0.288 75 Y C 0.793 176.728 175.900 0.058 0.000 1.154 75 Y CA -0.441 57.691 58.100 0.054 0.000 1.238 75 Y CB 0.169 38.681 38.460 0.086 0.000 1.287 75 Y HN 0.631 nan 8.280 nan 0.000 0.524 76 D N -1.570 118.950 120.400 0.201 0.000 2.552 76 D HA 0.556 5.195 4.640 -0.002 0.000 0.239 76 D C -1.298 174.998 176.300 -0.006 0.000 1.139 76 D CA -0.283 53.797 54.000 0.133 0.000 0.914 76 D CB 2.263 43.222 40.800 0.264 0.000 1.461 76 D HN -0.071 nan 8.370 nan 0.000 0.462 77 T N 0.086 114.587 114.554 -0.087 0.000 2.993 77 T HA 0.796 5.145 4.350 -0.002 0.000 0.312 77 T C -0.480 173.997 174.700 -0.372 0.000 1.115 77 T CA -0.477 61.474 62.100 -0.248 0.000 1.027 77 T CB 1.640 70.422 68.868 -0.144 0.000 1.116 77 T HN 0.572 nan 8.240 nan 0.000 0.464 78 G N 1.358 109.719 108.800 -0.733 0.000 2.427 78 G HA2 0.664 4.622 3.960 -0.002 0.000 0.306 78 G HA3 0.664 4.622 3.960 -0.002 0.000 0.306 78 G C -2.212 172.373 174.900 -0.525 0.000 1.280 78 G CA -0.942 43.824 45.100 -0.557 0.000 0.837 78 G HN 0.805 nan 8.290 nan 0.000 0.482 79 E N -1.014 119.154 120.200 -0.053 0.000 2.466 79 E HA 0.589 4.938 4.350 -0.002 0.000 0.308 79 E C -0.381 176.369 176.600 0.250 0.000 0.933 79 E CA -0.812 55.691 56.400 0.171 0.000 0.800 79 E CB 1.282 31.039 29.700 0.095 0.000 1.434 79 E HN 0.942 nan 8.360 nan 0.000 0.389 80 A N 2.389 125.408 122.820 0.331 0.000 2.302 80 A HA 0.623 4.942 4.320 -0.002 0.000 0.285 80 A C 0.376 178.030 177.584 0.117 0.000 1.105 80 A CA 0.077 52.227 52.037 0.189 0.000 0.816 80 A CB 0.460 19.535 19.000 0.126 0.000 1.067 80 A HN 0.798 nan 8.150 nan 0.000 0.489 81 E N 0.499 120.749 120.200 0.083 0.000 2.290 81 E HA 0.496 4.844 4.350 -0.002 0.000 0.277 81 E C 0.311 176.931 176.600 0.034 0.000 1.035 81 E CA -0.008 56.428 56.400 0.059 0.000 0.873 81 E CB 0.158 29.886 29.700 0.047 0.000 1.029 81 E HN 1.303 nan 8.360 nan 0.000 0.419 82 T N -1.137 113.433 114.554 0.027 0.000 2.888 82 T HA 0.671 5.020 4.350 -0.002 0.000 0.288 82 T C -1.895 172.810 174.700 0.008 0.000 1.063 82 T CA -1.052 61.053 62.100 0.008 0.000 1.010 82 T CB 1.826 70.690 68.868 -0.005 0.000 1.214 82 T HN 0.210 nan 8.240 nan 0.000 0.533 83 P HA 0.140 nan 4.420 nan 0.000 0.236 83 P C 0.584 177.887 177.300 0.005 0.000 1.172 83 P CA 0.372 63.473 63.100 0.003 0.000 0.759 83 P CB -0.349 31.351 31.700 -0.000 0.000 0.843 84 A N -0.816 122.009 122.820 0.008 0.000 2.594 84 A HA 0.599 4.918 4.320 -0.002 0.000 0.287 84 A C 0.982 178.577 177.584 0.019 0.000 1.227 84 A CA 0.203 52.246 52.037 0.011 0.000 0.952 84 A CB -0.291 18.715 19.000 0.010 0.000 1.161 84 A HN 0.352 nan 8.150 nan 0.000 0.524 85 G N 0.029 108.842 108.800 0.021 0.000 2.615 85 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.218 85 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.218 85 G C -3.162 171.774 174.900 0.061 0.000 1.339 85 G CA -0.501 44.616 45.100 0.029 0.000 0.884 85 G HN 0.257 nan 8.290 nan 0.000 0.559 86 P HA 0.516 nan 4.420 nan 0.000 0.271 86 P C -0.214 177.208 177.300 0.202 0.000 1.218 86 P CA -0.045 63.161 63.100 0.176 0.000 0.780 86 P CB 0.532 32.395 31.700 0.272 0.000 0.901 87 L N 4.659 125.965 121.223 0.138 0.000 2.415 87 L HA 0.386 4.724 4.340 -0.002 0.000 0.268 87 L C -2.465 174.423 176.870 0.031 0.000 0.984 87 L CA -2.400 52.464 54.840 0.041 0.000 0.853 87 L CB 2.138 44.198 42.059 0.002 0.000 1.215 87 L HN 0.136 nan 8.230 nan 0.000 0.419 88 P HA 0.127 nan 4.420 nan 0.000 0.268 88 P C -1.512 175.782 177.300 -0.009 0.000 1.205 88 P CA 0.212 63.237 63.100 -0.125 0.000 0.771 88 P CB 0.359 31.909 31.700 -0.251 0.000 0.858 89 Y N 1.332 121.707 120.300 0.124 0.000 2.571 89 Y HA 0.768 5.317 4.550 -0.002 0.000 0.341 89 Y C -1.652 174.354 175.900 0.176 0.000 1.076 89 Y CA -1.639 56.569 58.100 0.180 0.000 1.029 89 Y CB 1.294 39.762 38.460 0.014 0.000 1.308 89 Y HN 0.289 nan 8.280 nan 0.000 0.461 90 I N 3.438 124.157 120.570 0.249 0.000 2.498 90 I HA 0.683 4.852 4.170 -0.002 0.000 0.290 90 I C -1.650 174.516 176.117 0.082 0.000 1.032 90 I CA -1.105 60.223 61.300 0.047 0.000 1.073 90 I CB 1.750 39.724 38.000 -0.042 0.000 1.251 90 I HN 0.653 nan 8.210 nan 0.000 0.426 91 V N 8.163 128.087 119.914 0.018 0.000 2.427 91 V HA 0.564 4.683 4.120 -0.002 0.000 0.286 91 V C 0.164 176.232 176.094 -0.044 0.000 1.034 91 V CA -0.333 61.954 62.300 -0.022 0.000 0.893 91 V CB 1.382 33.137 31.823 -0.113 0.000 0.982 91 V HN 0.851 nan 8.190 nan 0.000 0.452 92 M N 1.337 120.888 119.600 -0.083 0.000 2.813 92 M HA 0.618 5.097 4.480 -0.002 0.000 0.270 92 M C -0.525 175.607 176.300 -0.281 0.000 1.267 92 M CA -0.841 54.260 55.300 -0.331 0.000 0.822 92 M CB 1.785 34.261 32.600 -0.205 0.000 1.671 92 M HN 0.445 nan 8.290 nan 0.000 0.468 93 E N 1.342 121.269 120.200 -0.455 0.000 2.480 93 E HA -0.040 4.309 4.350 -0.002 0.000 0.258 93 E C -1.598 175.050 176.600 0.080 0.000 0.984 93 E CA -0.024 56.331 56.400 -0.075 0.000 0.930 93 E CB 0.502 30.152 29.700 -0.084 0.000 0.936 93 E HN 0.577 nan 8.360 nan 0.000 0.466 94 Y N 5.176 125.519 120.300 0.071 0.000 2.480 94 Y HA 0.198 4.746 4.550 -0.003 0.000 0.341 94 Y C -0.984 174.935 175.900 0.031 0.000 1.031 94 Y CA -0.501 57.628 58.100 0.048 0.000 1.295 94 Y CB 0.473 38.974 38.460 0.069 0.000 1.162 94 Y HN 0.185 nan 8.280 nan 0.000 0.523 95 V N 7.133 126.781 119.914 -0.443 0.000 2.318 95 V HA 0.084 4.203 4.120 -0.002 0.000 0.271 95 V C -0.249 175.410 176.094 -0.725 0.000 1.030 95 V CA -0.882 61.138 62.300 -0.467 0.000 0.844 95 V CB 0.872 32.574 31.823 -0.202 0.000 1.015 95 V HN 0.710 nan 8.190 nan 0.000 0.460 96 D N 4.505 124.413 120.400 -0.821 0.000 2.416 96 D HA 0.513 5.151 4.640 -0.002 0.000 0.240 96 D C 0.489 176.662 176.300 -0.211 0.000 1.250 96 D CA 1.245 54.943 54.000 -0.502 0.000 0.967 96 D CB 0.223 40.865 40.800 -0.262 0.000 1.059 96 D HN 0.783 nan 8.370 nan 0.000 0.512 97 G N 0.883 109.596 108.800 -0.144 0.000 2.399 97 G HA2 0.403 4.362 3.960 -0.002 0.000 0.256 97 G HA3 0.403 4.362 3.960 -0.002 0.000 0.256 97 G C -1.053 173.818 174.900 -0.047 0.000 1.236 97 G CA -0.120 44.935 45.100 -0.075 0.000 0.914 97 G HN 0.826 nan 8.290 nan 0.000 0.482 98 V N -1.982 117.911 119.914 -0.034 0.000 3.102 98 V HA 0.949 5.067 4.120 -0.002 0.000 0.312 98 V C 0.366 176.449 176.094 -0.019 0.000 1.135 98 V CA 0.266 62.556 62.300 -0.016 0.000 1.022 98 V CB 1.274 33.097 31.823 0.000 0.000 1.056 98 V HN 1.848 nan 8.190 nan 0.000 0.436 99 T N -0.277 114.273 114.554 -0.007 0.000 2.902 99 T HA 0.477 4.825 4.350 -0.002 0.000 0.280 99 T C 1.083 175.777 174.700 -0.009 0.000 0.992 99 T CA -0.481 61.611 62.100 -0.013 0.000 1.015 99 T CB 1.105 69.967 68.868 -0.009 0.000 1.044 99 T HN 0.705 nan 8.240 nan 0.000 0.520 100 L N 0.305 121.512 121.223 -0.027 0.000 2.187 100 L HA -0.086 4.253 4.340 -0.002 0.000 0.213 100 L C 3.107 179.972 176.870 -0.009 0.000 1.100 100 L CA 1.436 56.258 54.840 -0.030 0.000 0.765 100 L CB -0.586 41.440 42.059 -0.054 0.000 0.904 100 L HN 0.816 nan 8.230 nan 0.000 0.437 101 R N 0.501 121.013 120.500 0.020 0.000 2.070 101 R HA -0.190 4.149 4.340 -0.002 0.000 0.233 101 R C 1.913 178.325 176.300 0.188 0.000 1.137 101 R CA 2.083 58.258 56.100 0.125 0.000 0.945 101 R CB -0.163 30.216 30.300 0.132 0.000 0.845 101 R HN 0.320 nan 8.270 nan 0.000 0.430 102 D N 0.648 121.116 120.400 0.114 0.000 2.133 102 D HA -0.229 4.410 4.640 -0.002 0.000 0.192 102 D C 1.997 178.342 176.300 0.075 0.000 1.001 102 D CA 1.725 55.785 54.000 0.100 0.000 0.844 102 D CB -0.350 40.483 40.800 0.056 0.000 0.944 102 D HN 0.389 nan 8.370 nan 0.000 0.447 103 I N 0.662 121.250 120.570 0.030 0.000 2.179 103 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 103 I C 2.527 178.625 176.117 -0.032 0.000 1.088 103 I CA 0.688 61.988 61.300 -0.000 0.000 1.357 103 I CB -0.269 37.722 38.000 -0.016 0.000 1.051 103 I HN -0.110 nan 8.210 nan 0.000 0.409 104 V N 0.206 120.071 119.914 -0.081 0.000 2.407 104 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 104 V C 1.759 177.680 176.094 -0.287 0.000 1.055 104 V CA 2.019 64.188 62.300 -0.218 0.000 1.049 104 V CB -1.016 30.613 31.823 -0.322 0.000 0.662 104 V HN 0.489 nan 8.190 nan 0.000 0.455 105 H N -0.911 118.169 119.070 0.016 0.000 2.529 105 H HA 0.123 4.678 4.556 -0.003 0.000 0.277 105 H C 1.739 177.077 175.328 0.016 0.000 1.004 105 H CA 0.902 56.962 56.048 0.020 0.000 1.167 105 H CB 0.327 30.105 29.762 0.028 0.000 1.445 105 H HN 0.644 nan 8.280 nan 0.000 0.554 106 T N -3.763 110.839 114.554 0.080 0.000 3.388 106 T HA -0.004 4.344 4.350 -0.002 0.000 0.254 106 T C 1.684 176.399 174.700 0.026 0.000 1.002 106 T CA -0.079 62.054 62.100 0.056 0.000 1.164 106 T CB 0.096 68.996 68.868 0.054 0.000 1.184 106 T HN 0.207 nan 8.240 nan 0.000 0.399 107 E N 1.938 122.145 120.200 0.011 0.000 2.112 107 E HA 0.314 4.663 4.350 -0.002 0.000 0.190 107 E C 1.192 177.784 176.600 -0.012 0.000 0.979 107 E CA 0.943 57.344 56.400 0.001 0.000 0.814 107 E CB -0.315 29.383 29.700 -0.003 0.000 0.762 107 E HN 0.809 nan 8.360 nan 0.000 0.460 108 G N 0.525 109.304 108.800 -0.034 0.000 2.582 108 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.222 108 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.222 108 G C -2.592 172.257 174.900 -0.085 0.000 1.311 108 G CA -0.521 44.542 45.100 -0.061 0.000 0.915 108 G HN 0.125 nan 8.290 nan 0.000 0.528 109 P HA 0.304 nan 4.420 nan 0.000 0.264 109 P C 0.563 177.807 177.300 -0.094 0.000 1.193 109 P CA 0.353 63.348 63.100 -0.175 0.000 0.763 109 P CB 0.296 31.761 31.700 -0.392 0.000 0.810 110 M N 1.394 120.950 119.600 -0.072 0.000 2.202 110 M HA 0.148 4.627 4.480 -0.002 0.000 0.316 110 M C 1.003 177.298 176.300 -0.008 0.000 1.138 110 M CA -0.063 55.218 55.300 -0.031 0.000 1.151 110 M CB 0.276 32.860 32.600 -0.028 0.000 1.422 110 M HN 0.338 nan 8.290 nan 0.000 0.471 111 T N -1.198 113.361 114.554 0.009 0.000 2.870 111 T HA 0.175 4.523 4.350 -0.002 0.000 0.300 111 T C -2.156 172.556 174.700 0.021 0.000 0.989 111 T CA -1.538 60.575 62.100 0.022 0.000 1.139 111 T CB 0.588 69.467 68.868 0.019 0.000 0.920 111 T HN 0.373 nan 8.240 nan 0.000 0.537 112 P HA -0.176 nan 4.420 nan 0.000 0.217 112 P C 1.497 178.821 177.300 0.039 0.000 1.162 112 P CA 1.532 64.645 63.100 0.021 0.000 0.901 112 P CB 0.085 31.793 31.700 0.013 0.000 0.793 113 K N -0.982 119.443 120.400 0.042 0.000 2.063 113 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 113 K C 2.342 179.027 176.600 0.142 0.000 1.048 113 K CA 1.379 57.728 56.287 0.102 0.000 0.928 113 K CB -0.316 32.196 32.500 0.020 0.000 0.713 113 K HN -0.067 nan 8.250 nan 0.000 0.442 114 R N 1.185 121.728 120.500 0.072 0.000 2.075 114 R HA -0.068 4.270 4.340 -0.002 0.000 0.232 114 R C 2.079 178.393 176.300 0.023 0.000 1.126 114 R CA 1.622 57.749 56.100 0.045 0.000 0.963 114 R CB -0.603 29.712 30.300 0.024 0.000 0.858 114 R HN 0.216 nan 8.270 nan 0.000 0.435 115 A N 0.533 123.363 122.820 0.018 0.000 1.883 115 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 115 A C 2.272 179.857 177.584 0.001 0.000 1.186 115 A CA 1.758 53.795 52.037 0.000 0.000 0.624 115 A CB -0.679 18.316 19.000 -0.007 0.000 0.822 115 A HN 0.376 nan 8.150 nan 0.000 0.444 116 I N -0.471 120.115 120.570 0.027 0.000 2.208 116 I HA -0.300 3.868 4.170 -0.002 0.000 0.245 116 I C 2.528 178.626 176.117 -0.032 0.000 1.097 116 I CA 1.803 63.116 61.300 0.023 0.000 1.363 116 I CB -0.477 37.579 38.000 0.094 0.000 1.051 116 I HN 0.440 nan 8.210 nan 0.000 0.413 117 E N 0.279 120.453 120.200 -0.044 0.000 2.038 117 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 117 E C 2.298 178.853 176.600 -0.076 0.000 1.000 117 E CA 1.726 58.056 56.400 -0.118 0.000 0.803 117 E CB -0.170 29.475 29.700 -0.091 0.000 0.750 117 E HN 0.265 nan 8.360 nan 0.000 0.448 118 V N 0.996 120.883 119.914 -0.044 0.000 2.255 118 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 118 V C 2.200 178.270 176.094 -0.040 0.000 1.051 118 V CA 1.684 63.961 62.300 -0.038 0.000 1.018 118 V CB -0.387 31.418 31.823 -0.030 0.000 0.641 118 V HN 0.218 nan 8.190 nan 0.000 0.445 119 I N 0.491 121.037 120.570 -0.039 0.000 2.493 119 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 119 I C 2.438 178.525 176.117 -0.050 0.000 1.160 119 I CA 1.438 62.714 61.300 -0.041 0.000 1.445 119 I CB -0.706 37.275 38.000 -0.033 0.000 1.086 119 I HN 0.202 nan 8.210 nan 0.000 0.433 120 A N -0.091 122.692 122.820 -0.062 0.000 1.929 120 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 120 A C 1.979 179.531 177.584 -0.054 0.000 1.176 120 A CA 1.832 53.825 52.037 -0.073 0.000 0.628 120 A CB -0.606 18.332 19.000 -0.104 0.000 0.816 120 A HN 0.314 nan 8.150 nan 0.000 0.444 121 D N -0.126 120.246 120.400 -0.047 0.000 2.219 121 D HA 0.054 4.693 4.640 -0.002 0.000 0.205 121 D C 2.089 178.393 176.300 0.006 0.000 0.970 121 D CA 1.245 55.231 54.000 -0.022 0.000 0.851 121 D CB -0.168 40.614 40.800 -0.029 0.000 0.943 121 D HN 0.415 nan 8.370 nan 0.000 0.488 122 A N -0.278 122.538 122.820 -0.006 0.000 1.968 122 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 122 A C 2.329 179.917 177.584 0.006 0.000 1.169 122 A CA 0.734 52.775 52.037 0.008 0.000 0.638 122 A CB -0.752 18.234 19.000 -0.024 0.000 0.812 122 A HN 0.333 nan 8.150 nan 0.000 0.446 123 C N -1.225 118.065 119.300 -0.017 0.000 2.422 123 C HA -0.107 4.352 4.460 -0.002 0.000 0.279 123 C C 2.795 177.774 174.990 -0.019 0.000 1.305 123 C CA 1.368 60.370 59.018 -0.027 0.000 1.757 123 C CB -1.178 26.534 27.740 -0.048 0.000 1.962 123 C HN 0.746 nan 8.230 nan 0.000 0.499 124 Q N 0.826 120.631 119.800 0.010 0.000 2.061 124 Q HA -0.130 4.208 4.340 -0.002 0.000 0.204 124 Q C 2.321 178.311 176.000 -0.018 0.000 0.984 124 Q CA 2.221 58.051 55.803 0.045 0.000 0.846 124 Q CB -0.311 28.494 28.738 0.112 0.000 0.902 124 Q HN 0.666 nan 8.270 nan 0.000 0.421 125 A N -0.021 122.807 122.820 0.012 0.000 1.855 125 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 125 A C 2.067 179.644 177.584 -0.011 0.000 1.191 125 A CA 1.253 53.258 52.037 -0.054 0.000 0.613 125 A CB -0.864 18.249 19.000 0.188 0.000 0.829 125 A HN 0.429 nan 8.150 nan 0.000 0.442 126 L N -0.487 120.764 121.223 0.045 0.000 2.043 126 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 126 L C 2.548 179.105 176.870 -0.522 0.000 1.075 126 L CA 1.907 56.679 54.840 -0.114 0.000 0.752 126 L CB -0.573 41.406 42.059 -0.134 0.000 0.891 126 L HN 0.564 nan 8.230 nan 0.000 0.432 127 N N -0.171 118.361 118.700 -0.279 0.000 2.120 127 N HA -0.255 4.484 4.740 -0.002 0.000 0.188 127 N C 1.755 177.188 175.510 -0.129 0.000 1.024 127 N CA 1.194 54.136 53.050 -0.180 0.000 0.852 127 N CB -0.206 38.264 38.487 -0.029 0.000 1.003 127 N HN 0.241 nan 8.380 nan 0.000 0.424 128 F N 0.611 120.380 119.950 -0.300 0.000 2.126 128 F HA -0.131 4.395 4.527 -0.002 0.000 0.299 128 F C 2.640 178.292 175.800 -0.247 0.000 1.096 128 F CA 1.626 59.436 58.000 -0.317 0.000 1.255 128 F CB -0.938 37.669 39.000 -0.655 0.000 0.997 128 F HN 0.042 nan 8.300 nan 0.000 0.479 129 S N -0.555 114.992 115.700 -0.254 0.000 2.370 129 S HA -0.285 4.183 4.470 -0.002 0.000 0.226 129 S C 1.977 176.518 174.600 -0.098 0.000 1.033 129 S CA 1.927 59.984 58.200 -0.238 0.000 1.011 129 S CB -0.834 62.332 63.200 -0.058 0.000 0.852 129 S HN 0.713 nan 8.310 nan 0.000 0.457 130 H N 0.052 119.082 119.070 -0.066 0.000 2.421 130 H HA -0.026 4.528 4.556 -0.002 0.000 0.298 130 H C 2.557 177.817 175.328 -0.113 0.000 1.087 130 H CA 1.220 57.239 56.048 -0.050 0.000 1.330 130 H CB 0.034 29.794 29.762 -0.003 0.000 1.388 130 H HN 0.378 nan 8.280 nan 0.000 0.526 131 Q N 0.771 120.524 119.800 -0.077 0.000 2.096 131 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 131 Q C 1.499 177.374 176.000 -0.208 0.000 0.982 131 Q CA 0.974 56.681 55.803 -0.160 0.000 0.850 131 Q CB -0.286 28.301 28.738 -0.252 0.000 0.901 131 Q HN 0.627 nan 8.270 nan 0.000 0.422 132 N N -0.283 118.221 118.700 -0.326 0.000 2.521 132 N HA -0.007 4.731 4.740 -0.002 0.000 0.188 132 N C 0.566 175.997 175.510 -0.131 0.000 1.146 132 N CA 0.728 53.621 53.050 -0.262 0.000 0.893 132 N CB 0.430 38.701 38.487 -0.359 0.000 0.975 132 N HN 0.385 nan 8.380 nan 0.000 0.451 133 G N 1.418 110.170 108.800 -0.081 0.000 2.147 133 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.244 133 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.244 133 G C -0.063 174.834 174.900 -0.004 0.000 1.005 133 G CA -0.233 44.847 45.100 -0.033 0.000 0.713 133 G HN 0.309 nan 8.290 nan 0.000 0.515 134 I N 1.530 122.113 120.570 0.021 0.000 2.355 134 I HA 0.360 4.528 4.170 -0.002 0.000 0.288 134 I C 0.167 176.406 176.117 0.203 0.000 0.999 134 I CA -1.152 60.192 61.300 0.074 0.000 1.163 134 I CB 1.170 39.194 38.000 0.040 0.000 1.316 134 I HN -0.117 nan 8.210 nan 0.000 0.454 135 I N 5.891 126.559 120.570 0.164 0.000 2.342 135 I HA 0.093 4.262 4.170 -0.002 0.000 0.291 135 I C 1.248 177.501 176.117 0.227 0.000 1.010 135 I CA 0.044 61.472 61.300 0.213 0.000 1.308 135 I CB 0.747 38.794 38.000 0.079 0.000 1.400 135 I HN 0.704 nan 8.210 nan 0.000 0.488 136 H N 8.012 127.194 119.070 0.187 0.000 2.293 136 H HA -0.148 4.407 4.556 -0.003 0.000 0.300 136 H C 1.299 176.611 175.328 -0.026 0.000 1.082 136 H CA 2.437 58.493 56.048 0.013 0.000 1.308 136 H CB 0.290 29.924 29.762 -0.213 0.000 1.375 136 H HN 0.640 nan 8.280 nan 0.000 0.495 137 R N 0.019 120.657 120.500 0.230 0.000 4.000 137 R HA -0.222 4.116 4.340 -0.002 0.000 0.348 137 R C -0.898 175.482 176.300 0.132 0.000 1.204 137 R CA 1.666 57.842 56.100 0.127 0.000 0.987 137 R CB -2.585 27.755 30.300 0.066 0.000 1.446 137 R HN 0.548 nan 8.270 nan 0.000 0.555 138 D N 0.203 120.767 120.400 0.273 0.000 2.914 138 D HA 0.223 4.861 4.640 -0.002 0.000 0.349 138 D C -0.609 175.679 176.300 -0.021 0.000 1.540 138 D CA -0.266 53.836 54.000 0.170 0.000 0.778 138 D CB 0.937 41.827 40.800 0.150 0.000 1.213 138 D HN 0.153 nan 8.370 nan 0.000 0.451 139 V N 2.548 122.306 119.914 -0.260 0.000 2.521 139 V HA 0.322 4.441 4.120 -0.002 0.000 0.286 139 V C 0.480 176.416 176.094 -0.264 0.000 1.034 139 V CA 0.409 62.431 62.300 -0.463 0.000 1.045 139 V CB 0.602 32.190 31.823 -0.390 0.000 0.974 139 V HN 0.269 nan 8.190 nan 0.000 0.480 140 K N 3.903 124.095 120.400 -0.346 0.000 2.615 140 K HA 0.482 4.801 4.320 -0.002 0.000 0.291 140 K C -2.924 173.418 176.600 -0.430 0.000 1.017 140 K CA -1.648 54.310 56.287 -0.548 0.000 0.882 140 K CB 1.322 33.479 32.500 -0.572 0.000 1.522 140 K HN 0.072 nan 8.250 nan 0.000 0.412 141 P HA -0.207 nan 4.420 nan 0.000 0.216 141 P C 1.072 178.285 177.300 -0.144 0.000 1.150 141 P CA 2.116 65.072 63.100 -0.241 0.000 0.843 141 P CB -0.007 31.586 31.700 -0.178 0.000 0.787 142 A N -1.118 121.620 122.820 -0.137 0.000 2.168 142 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 142 A C 1.747 179.296 177.584 -0.059 0.000 1.152 142 A CA 1.198 53.199 52.037 -0.060 0.000 0.716 142 A CB -0.902 18.082 19.000 -0.027 0.000 0.794 142 A HN 0.122 nan 8.150 nan 0.000 0.465 143 N N -0.613 118.030 118.700 -0.096 0.000 2.230 143 N HA 0.273 5.011 4.740 -0.002 0.000 0.202 143 N C -0.606 174.860 175.510 -0.073 0.000 1.119 143 N CA 0.277 53.285 53.050 -0.069 0.000 0.851 143 N CB 0.529 38.980 38.487 -0.061 0.000 0.990 143 N HN 0.410 nan 8.380 nan 0.000 0.497 144 I N 1.000 121.520 120.570 -0.083 0.000 2.447 144 I HA 0.318 4.487 4.170 -0.002 0.000 0.287 144 I C -0.348 175.743 176.117 -0.043 0.000 1.023 144 I CA -0.268 60.994 61.300 -0.063 0.000 1.083 144 I CB 1.671 39.618 38.000 -0.088 0.000 1.245 144 I HN -0.303 nan 8.210 nan 0.000 0.434 145 M N 6.412 125.995 119.600 -0.028 0.000 2.644 145 M HA 0.620 5.098 4.480 -0.002 0.000 0.316 145 M C -0.891 175.388 176.300 -0.034 0.000 1.200 145 M CA -0.715 54.565 55.300 -0.032 0.000 0.944 145 M CB 2.700 35.278 32.600 -0.037 0.000 1.691 145 M HN 0.365 nan 8.290 nan 0.000 0.471 146 I N 1.101 121.647 120.570 -0.039 0.000 2.439 146 I HA 0.241 4.410 4.170 -0.002 0.000 0.285 146 I C 0.323 176.409 176.117 -0.052 0.000 1.021 146 I CA -0.569 60.707 61.300 -0.040 0.000 1.091 146 I CB 1.925 39.906 38.000 -0.031 0.000 1.242 146 I HN 0.751 nan 8.210 nan 0.000 0.439 147 S N 4.634 120.297 115.700 -0.061 0.000 2.617 147 S HA 0.328 4.797 4.470 -0.002 0.000 0.255 147 S C 1.392 175.958 174.600 -0.056 0.000 1.318 147 S CA 0.108 58.260 58.200 -0.079 0.000 0.978 147 S CB 1.259 64.408 63.200 -0.085 0.000 0.961 147 S HN 0.714 nan 8.310 nan 0.000 0.582 148 A N 0.409 123.196 122.820 -0.055 0.000 2.067 148 A HA 0.074 4.393 4.320 -0.002 0.000 0.219 148 A C 2.020 179.590 177.584 -0.024 0.000 1.158 148 A CA 1.421 53.439 52.037 -0.031 0.000 0.661 148 A CB -1.400 17.587 19.000 -0.020 0.000 0.801 148 A HN 1.169 nan 8.150 nan 0.000 0.452 149 T N -4.033 110.504 114.554 -0.030 0.000 3.244 149 T HA 0.217 4.565 4.350 -0.002 0.000 0.254 149 T C 0.441 175.125 174.700 -0.026 0.000 1.024 149 T CA 0.217 62.303 62.100 -0.024 0.000 0.920 149 T CB -0.467 68.386 68.868 -0.024 0.000 1.042 149 T HN 0.369 nan 8.240 nan 0.000 0.572 150 N N 0.460 119.144 118.700 -0.027 0.000 2.778 150 N HA -0.151 4.588 4.740 -0.002 0.000 0.249 150 N C 0.195 175.686 175.510 -0.032 0.000 1.069 150 N CA 0.891 53.925 53.050 -0.026 0.000 0.831 150 N CB -1.657 36.819 38.487 -0.019 0.000 1.142 150 N HN 0.938 nan 8.380 nan 0.000 0.573 151 A N -0.070 122.727 122.820 -0.038 0.000 2.440 151 A HA 0.482 4.801 4.320 -0.002 0.000 0.251 151 A C 0.583 178.145 177.584 -0.038 0.000 1.089 151 A CA -0.195 51.817 52.037 -0.041 0.000 0.779 151 A CB 0.683 19.655 19.000 -0.048 0.000 1.022 151 A HN 0.071 nan 8.150 nan 0.000 0.492 152 V N 4.558 124.455 119.914 -0.030 0.000 2.432 152 V HA 0.240 4.359 4.120 -0.002 0.000 0.271 152 V C 0.046 176.139 176.094 -0.003 0.000 1.046 152 V CA -0.159 62.130 62.300 -0.018 0.000 0.945 152 V CB 0.903 32.719 31.823 -0.012 0.000 0.992 152 V HN 0.771 nan 8.190 nan 0.000 0.471 153 K N 4.639 125.038 120.400 -0.001 0.000 2.450 153 K HA 0.551 4.870 4.320 -0.002 0.000 0.257 153 K C -0.990 175.641 176.600 0.052 0.000 0.953 153 K CA -0.471 55.828 56.287 0.020 0.000 0.844 153 K CB 2.123 34.614 32.500 -0.014 0.000 1.103 153 K HN 0.413 nan 8.250 nan 0.000 0.429 154 V N 4.524 124.518 119.914 0.132 0.000 2.612 154 V HA 0.575 4.694 4.120 -0.002 0.000 0.301 154 V C 0.264 176.544 176.094 0.309 0.000 1.046 154 V CA -0.813 61.597 62.300 0.184 0.000 0.946 154 V CB 1.464 33.438 31.823 0.251 0.000 1.003 154 V HN 0.803 nan 8.190 nan 0.000 0.459 155 M N 0.750 120.462 119.600 0.187 0.000 2.618 155 M HA 0.734 5.212 4.480 -0.002 0.000 0.281 155 M C -1.058 175.263 176.300 0.034 0.000 1.267 155 M CA -0.604 54.800 55.300 0.173 0.000 0.845 155 M CB 2.412 35.052 32.600 0.066 0.000 1.732 155 M HN 0.466 nan 8.290 nan 0.000 0.461 156 D N 0.164 120.566 120.400 0.004 0.000 2.873 156 D HA -0.113 4.526 4.640 -0.002 0.000 0.228 156 D C -1.208 174.805 176.300 -0.479 0.000 1.122 156 D CA 0.918 54.824 54.000 -0.156 0.000 0.758 156 D CB -1.873 38.855 40.800 -0.119 0.000 1.094 156 D HN 0.585 nan 8.370 nan 0.000 0.434 157 F N 0.830 120.494 119.950 -0.477 0.000 2.563 157 F HA 0.403 4.929 4.527 -0.003 0.000 0.363 157 F C 2.084 177.684 175.800 -0.335 0.000 1.123 157 F CA 1.788 59.444 58.000 -0.573 0.000 1.307 157 F CB 0.630 39.487 39.000 -0.240 0.000 1.115 157 F HN 0.267 nan 8.300 nan 0.000 0.592 158 G N 2.303 111.031 108.800 -0.119 0.000 2.481 158 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.230 158 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.230 158 G C -0.340 174.507 174.900 -0.090 0.000 1.210 158 G CA -0.554 44.512 45.100 -0.057 0.000 0.936 158 G HN 1.021 nan 8.290 nan 0.000 0.583 180 A N 1.444 124.339 122.820 0.126 0.000 1.930 180 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 180 A C 1.780 179.383 177.584 0.031 0.000 1.175 180 A CA 1.565 53.636 52.037 0.057 0.000 0.627 180 A CB -0.276 18.752 19.000 0.048 0.000 0.815 180 A HN 0.713 nan 8.150 nan 0.000 0.443 181 Q N -2.313 117.431 119.800 -0.094 0.000 2.186 181 Q HA 0.267 4.606 4.340 -0.002 0.000 0.241 181 Q C -0.629 175.152 176.000 -0.364 0.000 0.849 181 Q CA -0.179 55.540 55.803 -0.140 0.000 1.053 181 Q CB -0.018 28.537 28.738 -0.305 0.000 1.146 181 Q HN 0.689 nan 8.270 nan 0.000 0.475 182 Y N 0.733 121.120 120.300 0.147 0.000 2.717 182 Y HA 0.291 4.839 4.550 -0.003 0.000 0.250 182 Y C 0.290 176.200 175.900 0.017 0.000 1.149 182 Y CA -0.905 57.253 58.100 0.097 0.000 1.211 182 Y CB 0.783 39.276 38.460 0.054 0.000 1.289 182 Y HN 0.196 nan 8.280 nan 0.000 0.552 183 L N -0.190 120.994 121.223 -0.064 0.000 2.357 183 L HA 0.770 5.109 4.340 -0.002 0.000 0.273 183 L C 0.380 177.070 176.870 -0.299 0.000 1.080 183 L CA -0.812 53.945 54.840 -0.138 0.000 0.803 183 L CB 1.448 43.417 42.059 -0.150 0.000 1.174 183 L HN 0.090 nan 8.230 nan 0.000 0.443 184 S N 1.376 116.952 115.700 -0.207 0.000 2.603 184 S HA 0.403 4.871 4.470 -0.002 0.000 0.268 184 S C -1.818 172.488 174.600 -0.489 0.000 1.317 184 S CA -0.997 56.906 58.200 -0.494 0.000 1.012 184 S CB 0.988 64.021 63.200 -0.279 0.000 0.926 184 S HN 0.656 nan 8.310 nan 0.000 0.539 185 P HA -0.186 nan 4.420 nan 0.000 0.216 185 P C 1.568 178.741 177.300 -0.211 0.000 1.150 185 P CA 1.410 64.316 63.100 -0.324 0.000 0.843 185 P CB -0.057 31.464 31.700 -0.298 0.000 0.787 186 E N 0.100 120.179 120.200 -0.202 0.000 2.152 186 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 186 E C 1.800 178.335 176.600 -0.107 0.000 0.983 186 E CA 1.107 57.432 56.400 -0.126 0.000 0.818 186 E CB -0.907 28.733 29.700 -0.100 0.000 0.758 186 E HN 0.374 nan 8.360 nan 0.000 0.467 187 Q N 0.521 120.246 119.800 -0.125 0.000 2.123 187 Q HA 0.059 4.397 4.340 -0.002 0.000 0.199 187 Q C 2.181 178.124 176.000 -0.095 0.000 0.966 187 Q CA 1.343 57.089 55.803 -0.095 0.000 0.845 187 Q CB -0.076 28.608 28.738 -0.090 0.000 0.907 187 Q HN 0.422 nan 8.270 nan 0.000 0.439 188 A N 0.851 123.595 122.820 -0.126 0.000 2.119 188 A HA -0.058 4.260 4.320 -0.002 0.000 0.217 188 A C 2.083 179.620 177.584 -0.079 0.000 1.153 188 A CA 1.336 53.310 52.037 -0.104 0.000 0.692 188 A CB -0.467 18.458 19.000 -0.125 0.000 0.799 188 A HN 0.330 nan 8.150 nan 0.000 0.458 189 R N -0.941 119.510 120.500 -0.081 0.000 2.393 189 R HA 0.433 4.771 4.340 -0.002 0.000 0.244 189 R C 1.665 177.934 176.300 -0.052 0.000 0.920 189 R CA 1.022 57.084 56.100 -0.063 0.000 1.076 189 R CB -1.519 28.741 30.300 -0.066 0.000 1.119 189 R HN 1.721 nan 8.270 nan 0.000 0.524 190 G N 0.745 109.514 108.800 -0.052 0.000 2.189 190 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.267 190 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.267 190 G C 0.098 174.974 174.900 -0.040 0.000 0.975 190 G CA 0.429 45.504 45.100 -0.042 0.000 0.644 190 G HN 0.607 nan 8.290 nan 0.000 0.537 191 D N 0.724 121.097 120.400 -0.046 0.000 2.314 191 D HA 0.434 5.072 4.640 -0.002 0.000 0.252 191 D C 1.602 177.879 176.300 -0.039 0.000 1.295 191 D CA 0.543 54.519 54.000 -0.041 0.000 0.995 191 D CB 0.090 40.862 40.800 -0.047 0.000 1.125 191 D HN 0.627 nan 8.370 nan 0.000 0.537 192 S N -1.134 114.544 115.700 -0.035 0.000 2.606 192 S HA 0.350 4.818 4.470 -0.002 0.000 0.257 192 S C -0.067 174.511 174.600 -0.036 0.000 1.327 192 S CA -0.715 57.465 58.200 -0.032 0.000 0.984 192 S CB 0.640 63.822 63.200 -0.029 0.000 0.941 192 S HN 0.238 nan 8.310 nan 0.000 0.576 193 V N 2.295 122.191 119.914 -0.030 0.000 2.686 193 V HA 0.525 4.643 4.120 -0.002 0.000 0.306 193 V C -1.024 175.050 176.094 -0.033 0.000 1.065 193 V CA -0.672 61.611 62.300 -0.028 0.000 0.894 193 V CB 1.729 33.542 31.823 -0.016 0.000 1.004 193 V HN 1.133 nan 8.190 nan 0.000 0.424 194 D N 3.610 123.983 120.400 -0.044 0.000 2.801 194 D HA 0.622 5.260 4.640 -0.002 0.000 0.277 194 D C 1.130 177.349 176.300 -0.136 0.000 1.125 194 D CA 0.001 53.952 54.000 -0.082 0.000 1.102 194 D CB 1.351 42.108 40.800 -0.072 0.000 1.400 194 D HN 0.478 nan 8.370 nan 0.000 0.601 195 A N -0.079 122.577 122.820 -0.273 0.000 1.917 195 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 195 A C 2.043 179.563 177.584 -0.107 0.000 1.182 195 A CA 1.788 53.536 52.037 -0.481 0.000 0.633 195 A CB -0.804 17.887 19.000 -0.514 0.000 0.819 195 A HN 0.531 nan 8.150 nan 0.000 0.448 196 R N -0.696 119.785 120.500 -0.032 0.000 2.120 196 R HA -0.094 4.244 4.340 -0.002 0.000 0.234 196 R C 2.517 178.873 176.300 0.093 0.000 1.123 196 R CA 1.309 57.443 56.100 0.058 0.000 0.975 196 R CB -0.513 29.814 30.300 0.045 0.000 0.866 196 R HN 0.555 nan 8.270 nan 0.000 0.446 197 S N 0.941 116.670 115.700 0.048 0.000 2.368 197 S HA -0.150 4.319 4.470 -0.002 0.000 0.225 197 S C 1.365 176.040 174.600 0.125 0.000 1.030 197 S CA 1.436 59.674 58.200 0.063 0.000 0.999 197 S CB -0.132 63.074 63.200 0.011 0.000 0.844 197 S HN 0.211 nan 8.310 nan 0.000 0.459 198 D N 0.741 121.212 120.400 0.119 0.000 2.144 198 D HA -0.055 4.584 4.640 -0.002 0.000 0.199 198 D C 2.076 178.467 176.300 0.151 0.000 0.984 198 D CA 0.973 55.060 54.000 0.145 0.000 0.834 198 D CB -0.572 40.380 40.800 0.253 0.000 0.955 198 D HN 0.279 nan 8.370 nan 0.000 0.465 199 V N 0.568 120.592 119.914 0.182 0.000 2.332 199 V HA -0.292 3.826 4.120 -0.002 0.000 0.248 199 V C 2.190 178.403 176.094 0.199 0.000 1.055 199 V CA 1.584 63.998 62.300 0.189 0.000 1.038 199 V CB -0.668 31.292 31.823 0.229 0.000 0.651 199 V HN 0.234 nan 8.190 nan 0.000 0.450 200 Y N 1.058 121.424 120.300 0.110 0.000 2.145 200 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 200 Y C 2.760 178.733 175.900 0.121 0.000 1.145 200 Y CA 2.059 60.230 58.100 0.118 0.000 1.148 200 Y CB -0.164 38.353 38.460 0.096 0.000 0.981 200 Y HN 0.219 nan 8.280 nan 0.000 0.507 201 S N 0.705 116.572 115.700 0.280 0.000 2.355 201 S HA -0.168 4.301 4.470 -0.002 0.000 0.222 201 S C 1.963 176.610 174.600 0.079 0.000 1.031 201 S CA 1.163 59.480 58.200 0.195 0.000 0.993 201 S CB -0.689 62.596 63.200 0.142 0.000 0.859 201 S HN 0.476 nan 8.310 nan 0.000 0.453 202 L N 1.857 123.102 121.223 0.037 0.000 2.127 202 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 202 L C 2.276 179.154 176.870 0.014 0.000 1.089 202 L CA 1.908 56.746 54.840 -0.003 0.000 0.757 202 L CB -1.674 40.382 42.059 -0.005 0.000 0.899 202 L HN 0.439 nan 8.230 nan 0.000 0.434 203 G N -0.992 107.816 108.800 0.014 0.000 2.422 203 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 203 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 203 G C 1.690 176.593 174.900 0.004 0.000 1.146 203 G CA 0.884 45.983 45.100 -0.002 0.000 0.769 203 G HN 0.498 nan 8.290 nan 0.000 0.547 204 C N 0.008 119.295 119.300 -0.022 0.000 2.429 204 C HA 0.002 4.460 4.460 -0.002 0.000 0.277 204 C C 3.066 178.164 174.990 0.179 0.000 1.262 204 C CA 0.705 59.757 59.018 0.056 0.000 1.733 204 C CB -0.894 26.948 27.740 0.170 0.000 2.010 204 C HN 0.298 nan 8.230 nan 0.000 0.483 205 V N 0.959 120.963 119.914 0.151 0.000 2.295 205 V HA -0.204 3.914 4.120 -0.002 0.000 0.246 205 V C 2.378 178.513 176.094 0.067 0.000 1.049 205 V CA 1.980 64.329 62.300 0.082 0.000 1.024 205 V CB -0.856 30.944 31.823 -0.038 0.000 0.648 205 V HN 0.504 nan 8.190 nan 0.000 0.447 206 L N -0.499 120.756 121.223 0.053 0.000 2.042 206 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 206 L C 2.284 179.190 176.870 0.061 0.000 1.076 206 L CA 2.085 56.948 54.840 0.037 0.000 0.749 206 L CB -0.847 41.227 42.059 0.026 0.000 0.893 206 L HN 0.456 nan 8.230 nan 0.000 0.432 207 Y N 0.112 120.386 120.300 -0.042 0.000 2.145 207 Y HA -0.286 4.263 4.550 -0.002 0.000 0.286 207 Y C 2.697 178.557 175.900 -0.067 0.000 1.145 207 Y CA 2.070 60.130 58.100 -0.066 0.000 1.148 207 Y CB 0.015 38.409 38.460 -0.109 0.000 0.981 207 Y HN 0.428 nan 8.280 nan 0.000 0.507 208 E N -0.662 119.705 120.200 0.279 0.000 2.072 208 E HA -0.211 4.137 4.350 -0.002 0.000 0.191 208 E C 2.193 178.811 176.600 0.029 0.000 0.985 208 E CA 1.239 57.737 56.400 0.164 0.000 0.801 208 E CB -0.241 29.553 29.700 0.157 0.000 0.750 208 E HN 0.362 nan 8.360 nan 0.000 0.452 209 V N 0.723 120.644 119.914 0.011 0.000 2.759 209 V HA -0.161 3.958 4.120 -0.002 0.000 0.256 209 V C 1.984 178.032 176.094 -0.078 0.000 1.080 209 V CA 1.173 63.449 62.300 -0.041 0.000 1.101 209 V CB -0.119 31.686 31.823 -0.029 0.000 0.698 209 V HN 0.308 nan 8.190 nan 0.000 0.477 210 L N -0.508 120.664 121.223 -0.086 0.000 2.202 210 L HA -0.006 4.332 4.340 -0.002 0.000 0.205 210 L C 2.532 179.270 176.870 -0.221 0.000 1.083 210 L CA 1.668 56.436 54.840 -0.120 0.000 0.790 210 L CB -0.355 41.634 42.059 -0.117 0.000 0.942 210 L HN 0.553 nan 8.230 nan 0.000 0.452 211 T N -4.953 109.463 114.554 -0.231 0.000 3.044 211 T HA 0.306 4.655 4.350 -0.002 0.000 0.237 211 T C 1.431 175.940 174.700 -0.318 0.000 1.001 211 T CA 0.754 62.688 62.100 -0.277 0.000 1.160 211 T CB 0.802 69.583 68.868 -0.144 0.000 0.889 211 T HN 0.303 nan 8.240 nan 0.000 0.442 212 G N 0.122 108.828 108.800 -0.157 0.000 2.813 212 G HA2 0.279 4.238 3.960 -0.002 0.000 0.194 212 G HA3 0.279 4.238 3.960 -0.002 0.000 0.194 212 G C 0.023 174.887 174.900 -0.059 0.000 1.010 212 G CA 0.665 45.685 45.100 -0.134 0.000 0.771 212 G HN 1.034 nan 8.290 nan 0.000 0.485 213 E N 0.619 120.824 120.200 0.009 0.000 2.369 213 E HA 0.841 5.190 4.350 -0.002 0.000 0.270 213 E C -3.267 173.355 176.600 0.037 0.000 0.909 213 E CA -1.540 54.872 56.400 0.021 0.000 0.775 213 E CB 1.888 31.597 29.700 0.015 0.000 1.270 213 E HN 0.171 nan 8.360 nan 0.000 0.445 214 P HA 0.205 nan 4.420 nan 0.000 0.272 214 P C -1.918 175.048 177.300 -0.557 0.000 1.240 214 P CA -0.936 62.038 63.100 -0.210 0.000 0.791 214 P CB 0.499 32.047 31.700 -0.253 0.000 0.978 215 P HA -0.076 nan 4.420 nan 0.000 0.215 215 P C -0.378 176.145 177.300 -1.294 0.000 1.153 215 P CA 1.591 63.654 63.100 -1.730 0.000 0.853 215 P CB -0.020 30.608 31.700 -1.786 0.000 0.788 216 F N -0.834 118.850 119.950 -0.443 0.000 2.518 216 F HA 0.446 4.972 4.527 -0.002 0.000 0.323 216 F C 0.402 176.060 175.800 -0.236 0.000 1.129 216 F CA -0.772 57.025 58.000 -0.338 0.000 0.920 216 F CB 1.294 40.009 39.000 -0.474 0.000 1.160 216 F HN -0.348 nan 8.300 nan 0.000 0.440 217 T N -0.434 114.127 114.554 0.012 0.000 2.893 217 T HA 0.939 5.288 4.350 -0.002 0.000 0.293 217 T C -0.358 174.351 174.700 0.016 0.000 1.027 217 T CA -0.870 61.228 62.100 -0.002 0.000 0.988 217 T CB 1.951 70.810 68.868 -0.015 0.000 1.043 217 T HN 0.942 nan 8.240 nan 0.000 0.461 218 G N 0.215 109.023 108.800 0.012 0.000 2.727 218 G HA2 0.520 4.478 3.960 -0.002 0.000 0.289 218 G HA3 0.520 4.478 3.960 -0.002 0.000 0.289 218 G C -0.496 174.411 174.900 0.012 0.000 1.418 218 G CA -0.754 44.353 45.100 0.011 0.000 0.818 218 G HN 0.569 nan 8.290 nan 0.000 0.486 219 D N -0.423 119.983 120.400 0.010 0.000 2.355 219 D HA 0.126 4.765 4.640 -0.002 0.000 0.218 219 D C 1.021 177.329 176.300 0.012 0.000 1.004 219 D CA 1.193 55.199 54.000 0.011 0.000 0.880 219 D CB 0.465 41.270 40.800 0.009 0.000 0.911 219 D HN 0.460 nan 8.370 nan 0.000 0.528 220 S N -1.418 114.288 115.700 0.011 0.000 2.550 220 S HA 0.379 4.848 4.470 -0.002 0.000 0.270 220 S C -2.543 172.064 174.600 0.013 0.000 1.145 220 S CA -1.100 57.107 58.200 0.012 0.000 0.852 220 S CB 2.487 65.691 63.200 0.007 0.000 1.119 220 S HN -0.366 nan 8.310 nan 0.000 0.465 221 P HA -0.104 nan 4.420 nan 0.000 0.216 221 P C 1.531 178.839 177.300 0.013 0.000 1.153 221 P CA 1.050 64.162 63.100 0.019 0.000 0.858 221 P CB -0.105 31.606 31.700 0.018 0.000 0.789 222 V N -0.361 119.555 119.914 0.003 0.000 2.490 222 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 222 V C 2.623 178.710 176.094 -0.012 0.000 1.061 222 V CA 2.260 64.557 62.300 -0.006 0.000 1.064 222 V CB -1.532 30.286 31.823 -0.009 0.000 0.670 222 V HN 0.257 nan 8.190 nan 0.000 0.461 223 S N 0.173 115.868 115.700 -0.009 0.000 2.355 223 S HA -0.152 4.317 4.470 -0.002 0.000 0.222 223 S C 1.980 176.562 174.600 -0.030 0.000 1.031 223 S CA 1.903 60.092 58.200 -0.018 0.000 0.993 223 S CB -0.188 63.006 63.200 -0.009 0.000 0.859 223 S HN 0.371 nan 8.310 nan 0.000 0.453 224 V N 2.362 122.274 119.914 -0.004 0.000 2.358 224 V HA -0.063 4.055 4.120 -0.002 0.000 0.246 224 V C 2.961 179.083 176.094 0.047 0.000 1.047 224 V CA 1.642 63.949 62.300 0.012 0.000 1.035 224 V CB -1.534 30.331 31.823 0.071 0.000 0.658 224 V HN 0.613 nan 8.190 nan 0.000 0.452 225 A N -1.005 121.848 122.820 0.056 0.000 1.933 225 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 225 A C 2.331 179.896 177.584 -0.032 0.000 1.175 225 A CA 2.345 54.406 52.037 0.039 0.000 0.628 225 A CB -0.997 18.000 19.000 -0.005 0.000 0.814 225 A HN 0.774 nan 8.150 nan 0.000 0.444 226 Y N -1.128 119.132 120.300 -0.067 0.000 2.163 226 Y HA -0.218 4.331 4.550 -0.002 0.000 0.288 226 Y C 2.405 178.192 175.900 -0.189 0.000 1.136 226 Y CA 1.918 59.958 58.100 -0.100 0.000 1.147 226 Y CB -1.130 37.284 38.460 -0.075 0.000 0.987 226 Y HN 0.533 nan 8.280 nan 0.000 0.509 227 Q N -1.293 118.341 119.800 -0.276 0.000 2.135 227 Q HA -0.201 4.137 4.340 -0.002 0.000 0.204 227 Q C 2.012 177.396 176.000 -1.026 0.000 0.981 227 Q CA 1.507 56.972 55.803 -0.562 0.000 0.856 227 Q CB -0.339 28.075 28.738 -0.540 0.000 0.902 227 Q HN 0.845 nan 8.270 nan 0.000 0.425 228 H N -1.142 117.472 119.070 -0.759 0.000 2.387 228 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 228 H C 0.928 176.047 175.328 -0.348 0.000 1.090 228 H CA 1.158 56.860 56.048 -0.576 0.000 1.332 228 H CB 0.233 29.850 29.762 -0.242 0.000 1.386 228 H HN 0.054 nan 8.280 nan 0.000 0.516 229 V N 0.600 120.420 119.914 -0.158 0.000 2.802 229 V HA 0.447 4.565 4.120 -0.002 0.000 0.350 229 V C 0.772 176.799 176.094 -0.112 0.000 1.233 229 V CA 0.899 63.128 62.300 -0.118 0.000 1.337 229 V CB -0.019 31.743 31.823 -0.100 0.000 1.497 229 V HN 0.576 nan 8.190 nan 0.000 0.616 230 R N 0.689 121.105 120.500 -0.141 0.000 3.892 230 R HA 0.316 4.654 4.340 -0.002 0.000 0.051 230 R C 0.628 176.877 176.300 -0.086 0.000 0.775 230 R CA 0.430 56.472 56.100 -0.098 0.000 2.306 230 R CB -0.353 29.892 30.300 -0.092 0.000 1.401 230 R HN 0.493 nan 8.270 nan 0.000 0.457 231 E N 2.043 122.153 120.200 -0.150 0.000 2.331 231 E HA 0.293 4.641 4.350 -0.002 0.000 0.272 231 E C -1.122 175.514 176.600 0.061 0.000 1.036 231 E CA -0.584 55.783 56.400 -0.055 0.000 0.864 231 E CB 1.165 30.834 29.700 -0.050 0.000 1.035 231 E HN 0.433 nan 8.360 nan 0.000 0.408 232 D N 3.066 123.561 120.400 0.159 0.000 2.313 232 D HA 0.203 4.841 4.640 -0.002 0.000 0.247 232 D C -2.212 174.278 176.300 0.317 0.000 1.094 232 D CA -1.370 52.768 54.000 0.231 0.000 0.925 232 D CB 1.118 41.996 40.800 0.130 0.000 1.188 232 D HN 0.141 nan 8.370 nan 0.000 0.430 233 P HA 0.223 nan 4.420 nan 0.000 0.280 233 P C -0.356 176.972 177.300 0.048 0.000 1.244 233 P CA -0.430 62.650 63.100 -0.035 0.000 0.784 233 P CB 0.569 32.214 31.700 -0.090 0.000 0.913 234 I N 5.328 125.917 120.570 0.032 0.000 2.471 234 I HA 0.156 4.324 4.170 -0.002 0.000 0.286 234 I C -1.904 174.282 176.117 0.114 0.000 1.079 234 I CA -1.893 59.453 61.300 0.076 0.000 1.398 234 I CB -0.449 37.590 38.000 0.064 0.000 1.403 234 I HN 0.239 nan 8.210 nan 0.000 0.530 235 P HA -0.021 nan 4.420 nan 0.000 0.261 235 P C -1.987 175.254 177.300 -0.099 0.000 1.173 235 P CA -0.691 62.403 63.100 -0.009 0.000 0.760 235 P CB 0.009 31.703 31.700 -0.011 0.000 0.783 236 P HA -0.258 nan 4.420 nan 0.000 0.216 236 P C 1.507 178.686 177.300 -0.202 0.000 1.154 236 P CA 1.976 64.797 63.100 -0.466 0.000 0.865 236 P CB -0.271 31.130 31.700 -0.499 0.000 0.789 237 S N -0.925 114.703 115.700 -0.120 0.000 2.447 237 S HA -0.036 4.433 4.470 -0.002 0.000 0.233 237 S C 1.970 176.542 174.600 -0.047 0.000 1.006 237 S CA 0.947 59.107 58.200 -0.068 0.000 0.957 237 S CB -1.225 61.942 63.200 -0.056 0.000 0.773 237 S HN 0.126 nan 8.310 nan 0.000 0.507 238 A N 1.211 124.007 122.820 -0.040 0.000 2.167 238 A HA 0.231 4.550 4.320 -0.002 0.000 0.214 238 A C 2.266 179.849 177.584 -0.002 0.000 1.151 238 A CA 0.443 52.470 52.037 -0.016 0.000 0.735 238 A CB -0.259 18.739 19.000 -0.004 0.000 0.802 238 A HN 0.536 nan 8.150 nan 0.000 0.467 239 R N -2.394 118.105 120.500 -0.002 0.000 2.316 239 R HA 0.176 4.514 4.340 -0.002 0.000 0.201 239 R C -0.196 176.157 176.300 0.088 0.000 0.888 239 R CA 0.226 56.347 56.100 0.035 0.000 1.041 239 R CB 0.307 30.633 30.300 0.043 0.000 1.115 239 R HN 0.617 nan 8.270 nan 0.000 0.559 240 H N -0.176 118.853 119.070 -0.068 0.000 2.930 240 H HA 0.264 4.819 4.556 -0.002 0.000 0.371 240 H C -1.380 173.915 175.328 -0.056 0.000 1.169 240 H CA -0.769 55.243 56.048 -0.060 0.000 1.157 240 H CB 1.829 31.546 29.762 -0.074 0.000 1.789 240 H HN -0.230 nan 8.280 nan 0.000 0.547 241 E N 1.252 121.061 120.200 -0.652 0.000 2.366 241 E HA 0.425 4.773 4.350 -0.002 0.000 0.266 241 E C 0.829 177.208 176.600 -0.369 0.000 1.051 241 E CA 1.182 57.329 56.400 -0.422 0.000 0.884 241 E CB 0.607 30.090 29.700 -0.362 0.000 1.006 241 E HN 0.897 nan 8.360 nan 0.000 0.417 242 G N 2.943 111.638 108.800 -0.175 0.000 2.175 242 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.244 242 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.244 242 G C -0.183 174.688 174.900 -0.049 0.000 0.982 242 G CA 0.201 45.242 45.100 -0.098 0.000 0.641 242 G HN 0.386 nan 8.290 nan 0.000 0.527 243 L N 2.534 123.729 121.223 -0.047 0.000 2.264 243 L HA 0.544 4.882 4.340 -0.002 0.000 0.289 243 L C 1.261 178.109 176.870 -0.037 0.000 1.044 243 L CA -0.342 54.480 54.840 -0.030 0.000 0.807 243 L CB 1.511 43.551 42.059 -0.030 0.000 1.192 243 L HN 0.372 nan 8.230 nan 0.000 0.425 244 S N 1.868 117.550 115.700 -0.029 0.000 2.580 244 S HA 0.230 4.698 4.470 -0.002 0.000 0.266 244 S C 1.171 175.757 174.600 -0.024 0.000 1.354 244 S CA -0.098 58.087 58.200 -0.025 0.000 1.008 244 S CB 1.484 64.674 63.200 -0.018 0.000 0.898 244 S HN 0.697 nan 8.310 nan 0.000 0.555 245 A N 0.795 123.604 122.820 -0.018 0.000 1.968 245 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 245 A C 1.713 179.294 177.584 -0.005 0.000 1.169 245 A CA 1.289 53.317 52.037 -0.014 0.000 0.638 245 A CB -0.889 18.105 19.000 -0.011 0.000 0.812 245 A HN 0.839 nan 8.150 nan 0.000 0.446 246 D N -0.428 119.972 120.400 -0.000 0.000 2.178 246 D HA -0.122 4.516 4.640 -0.002 0.000 0.201 246 D C 1.746 178.057 176.300 0.018 0.000 0.980 246 D CA 0.947 54.954 54.000 0.012 0.000 0.842 246 D CB -0.249 40.558 40.800 0.012 0.000 0.948 246 D HN 0.357 nan 8.370 nan 0.000 0.472 247 L N 0.921 122.147 121.223 0.006 0.000 2.093 247 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 247 L C 1.457 178.324 176.870 -0.004 0.000 1.085 247 L CA 1.639 56.481 54.840 0.004 0.000 0.755 247 L CB -0.349 41.703 42.059 -0.013 0.000 0.904 247 L HN -0.118 nan 8.230 nan 0.000 0.435 248 D N 0.060 120.449 120.400 -0.018 0.000 2.092 248 D HA -0.244 4.394 4.640 -0.002 0.000 0.193 248 D C 2.151 178.456 176.300 0.008 0.000 0.994 248 D CA 1.664 55.651 54.000 -0.023 0.000 0.828 248 D CB -0.212 40.573 40.800 -0.025 0.000 0.963 248 D HN 0.482 nan 8.370 nan 0.000 0.450 249 A N 1.082 123.912 122.820 0.018 0.000 1.884 249 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 249 A C 2.654 180.271 177.584 0.055 0.000 1.197 249 A CA 2.094 54.148 52.037 0.028 0.000 0.637 249 A CB -1.007 18.012 19.000 0.030 0.000 0.827 249 A HN 0.164 nan 8.150 nan 0.000 0.450 250 V N -0.524 119.449 119.914 0.098 0.000 2.237 250 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 250 V C 2.580 178.792 176.094 0.195 0.000 1.046 250 V CA 2.014 64.436 62.300 0.202 0.000 1.007 250 V CB -1.047 30.879 31.823 0.173 0.000 0.638 250 V HN 0.386 nan 8.190 nan 0.000 0.445 251 V N -0.033 119.944 119.914 0.104 0.000 2.231 251 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 251 V C 2.343 178.489 176.094 0.086 0.000 1.054 251 V CA 2.420 64.770 62.300 0.083 0.000 1.015 251 V CB -0.665 31.166 31.823 0.013 0.000 0.638 251 V HN 0.451 nan 8.190 nan 0.000 0.444 252 L N -0.275 120.985 121.223 0.062 0.000 2.191 252 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 252 L C 2.569 179.463 176.870 0.039 0.000 1.103 252 L CA 1.872 56.747 54.840 0.058 0.000 0.769 252 L CB -0.611 41.476 42.059 0.047 0.000 0.908 252 L HN 0.406 nan 8.230 nan 0.000 0.438 253 K N 0.754 121.155 120.400 0.002 0.000 2.057 253 K HA -0.142 4.176 4.320 -0.002 0.000 0.206 253 K C 2.110 178.665 176.600 -0.076 0.000 1.050 253 K CA 1.236 57.459 56.287 -0.108 0.000 0.935 253 K CB -0.052 32.257 32.500 -0.319 0.000 0.715 253 K HN 0.222 nan 8.250 nan 0.000 0.439 254 A N 0.964 123.825 122.820 0.068 0.000 2.015 254 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 254 A C 1.800 179.437 177.584 0.088 0.000 1.163 254 A CA 0.917 53.060 52.037 0.178 0.000 0.646 254 A CB -0.309 18.850 19.000 0.265 0.000 0.806 254 A HN 0.346 nan 8.150 nan 0.000 0.448 255 L N -0.256 120.985 121.223 0.030 0.000 2.611 255 L HA 0.215 4.554 4.340 -0.002 0.000 0.229 255 L C 1.212 178.243 176.870 0.269 0.000 1.137 255 L CA -0.281 54.545 54.840 -0.023 0.000 0.901 255 L CB -0.367 41.654 42.059 -0.063 0.000 1.098 255 L HN 0.362 nan 8.230 nan 0.000 0.456 256 A N 0.373 123.314 122.820 0.201 0.000 2.565 256 A HA 0.026 4.344 4.320 -0.002 0.000 0.237 256 A C 1.280 179.002 177.584 0.230 0.000 1.053 256 A CA 0.041 52.180 52.037 0.170 0.000 0.755 256 A CB 0.359 19.403 19.000 0.073 0.000 0.980 256 A HN 0.123 nan 8.150 nan 0.000 0.506 257 K N 1.448 121.944 120.400 0.161 0.000 2.025 257 K HA -0.077 4.241 4.320 -0.002 0.000 0.207 257 K C 0.639 177.257 176.600 0.030 0.000 1.049 257 K CA 0.804 57.147 56.287 0.094 0.000 0.933 257 K CB -0.279 32.255 32.500 0.056 0.000 0.714 257 K HN 0.753 nan 8.250 nan 0.000 0.438 258 N N 1.388 120.108 118.700 0.032 0.000 2.422 258 N HA 0.046 4.784 4.740 -0.002 0.000 0.264 258 N C -2.114 173.409 175.510 0.021 0.000 1.063 258 N CA -1.634 51.422 53.050 0.011 0.000 0.959 258 N CB 1.615 40.106 38.487 0.006 0.000 1.087 258 N HN -0.211 nan 8.380 nan 0.000 0.483 259 P HA -0.163 nan 4.420 nan 0.000 0.217 259 P C 0.657 177.969 177.300 0.021 0.000 1.151 259 P CA 1.341 64.454 63.100 0.022 0.000 0.849 259 P CB 0.381 32.082 31.700 0.002 0.000 0.787 260 E N -1.076 119.129 120.200 0.009 0.000 2.268 260 E HA -0.108 4.240 4.350 -0.002 0.000 0.195 260 E C 1.412 178.009 176.600 -0.005 0.000 0.995 260 E CA 0.774 57.176 56.400 0.004 0.000 0.836 260 E CB -0.867 28.833 29.700 0.000 0.000 0.763 260 E HN 0.415 nan 8.360 nan 0.000 0.491 261 N N 1.368 120.065 118.700 -0.005 0.000 2.376 261 N HA -0.047 4.692 4.740 -0.002 0.000 0.177 261 N C 1.135 176.607 175.510 -0.063 0.000 1.024 261 N CA 0.396 53.431 53.050 -0.024 0.000 0.893 261 N CB 0.110 38.594 38.487 -0.005 0.000 0.980 261 N HN 0.336 nan 8.380 nan 0.000 0.439 262 R N -0.331 120.151 120.500 -0.030 0.000 2.517 262 R HA 0.214 4.553 4.340 -0.002 0.000 0.250 262 R C -0.402 175.845 176.300 -0.087 0.000 1.213 262 R CA -0.628 55.431 56.100 -0.068 0.000 1.146 262 R CB -0.234 30.115 30.300 0.083 0.000 1.279 262 R HN -0.130 nan 8.270 nan 0.000 0.597 263 Y N 0.942 121.281 120.300 0.066 0.000 2.526 263 Y HA -0.042 4.506 4.550 -0.003 0.000 0.330 263 Y C 1.502 177.435 175.900 0.055 0.000 1.156 263 Y CA 0.051 58.185 58.100 0.057 0.000 1.419 263 Y CB 0.514 39.009 38.460 0.059 0.000 1.250 263 Y HN 0.508 nan 8.280 nan 0.000 0.540 264 Q N 1.225 121.142 119.800 0.195 0.000 2.187 264 Q HA -0.003 4.336 4.340 -0.002 0.000 0.199 264 Q C 0.601 176.669 176.000 0.113 0.000 0.957 264 Q CA 1.072 56.944 55.803 0.116 0.000 0.857 264 Q CB -0.094 28.692 28.738 0.079 0.000 0.929 264 Q HN 0.816 nan 8.270 nan 0.000 0.453 265 T N -4.508 110.133 114.554 0.144 0.000 2.901 265 T HA 0.702 5.051 4.350 -0.002 0.000 0.293 265 T C 0.820 175.601 174.700 0.136 0.000 1.084 265 T CA -0.281 61.902 62.100 0.139 0.000 1.008 265 T CB 1.766 70.701 68.868 0.111 0.000 1.170 265 T HN -0.041 nan 8.240 nan 0.000 0.509 266 A N 0.865 123.782 122.820 0.162 0.000 1.972 266 A HA 0.279 4.598 4.320 -0.002 0.000 0.219 266 A C 2.517 180.097 177.584 -0.005 0.000 1.169 266 A CA 1.749 53.831 52.037 0.076 0.000 0.635 266 A CB -1.439 17.600 19.000 0.065 0.000 0.810 266 A HN 1.300 nan 8.150 nan 0.000 0.446 267 A N -0.284 122.549 122.820 0.023 0.000 1.908 267 A HA -0.208 4.110 4.320 -0.002 0.000 0.218 267 A C 1.995 179.561 177.584 -0.030 0.000 1.181 267 A CA 1.863 53.900 52.037 0.000 0.000 0.627 267 A CB -0.546 18.471 19.000 0.028 0.000 0.818 267 A HN 0.658 nan 8.150 nan 0.000 0.445 268 E N -0.878 119.319 120.200 -0.005 0.000 2.058 268 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 268 E C 2.040 178.493 176.600 -0.245 0.000 0.997 268 E CA 1.584 57.987 56.400 0.005 0.000 0.801 268 E CB -0.204 29.591 29.700 0.157 0.000 0.746 268 E HN 0.668 nan 8.360 nan 0.000 0.450 269 M N 0.300 119.587 119.600 -0.522 0.000 2.117 269 M HA -0.199 4.279 4.480 -0.002 0.000 0.262 269 M C 2.403 178.396 176.300 -0.513 0.000 1.065 269 M CA 1.537 56.190 55.300 -1.079 0.000 1.114 269 M CB -0.024 32.162 32.600 -0.690 0.000 1.361 269 M HN -0.047 nan 8.290 nan 0.000 0.408 270 R N 0.129 120.474 120.500 -0.259 0.000 2.070 270 R HA -0.126 4.212 4.340 -0.002 0.000 0.233 270 R C 2.110 178.341 176.300 -0.115 0.000 1.137 270 R CA 1.700 57.711 56.100 -0.148 0.000 0.945 270 R CB -0.551 29.697 30.300 -0.087 0.000 0.845 270 R HN 0.499 nan 8.270 nan 0.000 0.430 271 A N 0.729 123.494 122.820 -0.092 0.000 1.997 271 A HA -0.247 4.072 4.320 -0.002 0.000 0.221 271 A C 1.761 179.328 177.584 -0.029 0.000 1.172 271 A CA 2.199 54.212 52.037 -0.040 0.000 0.645 271 A CB -0.597 18.398 19.000 -0.009 0.000 0.813 271 A HN 0.486 nan 8.150 nan 0.000 0.454 272 D N -0.974 119.382 120.400 -0.072 0.000 2.271 272 D HA 0.068 4.706 4.640 -0.002 0.000 0.206 272 D C 1.859 178.156 176.300 -0.005 0.000 0.967 272 D CA 0.470 54.467 54.000 -0.005 0.000 0.867 272 D CB -0.080 40.763 40.800 0.072 0.000 0.960 272 D HN 0.424 nan 8.370 nan 0.000 0.509 273 L N -0.395 120.792 121.223 -0.060 0.000 2.109 273 L HA -0.092 4.246 4.340 -0.002 0.000 0.207 273 L C 2.420 179.302 176.870 0.020 0.000 1.086 273 L CA 0.405 55.232 54.840 -0.022 0.000 0.760 273 L CB -0.178 41.845 42.059 -0.060 0.000 0.910 273 L HN -0.048 nan 8.230 nan 0.000 0.437 274 V N -0.002 119.909 119.914 -0.005 0.000 2.332 274 V HA -0.324 3.794 4.120 -0.002 0.000 0.248 274 V C 2.634 178.776 176.094 0.079 0.000 1.055 274 V CA 1.818 64.130 62.300 0.020 0.000 1.038 274 V CB -0.643 31.175 31.823 -0.008 0.000 0.651 274 V HN 0.425 nan 8.190 nan 0.000 0.450 275 R N -0.390 120.142 120.500 0.053 0.000 2.082 275 R HA -0.144 4.194 4.340 -0.002 0.000 0.234 275 R C 2.267 178.603 176.300 0.060 0.000 1.136 275 R CA 1.773 57.905 56.100 0.054 0.000 0.935 275 R CB -0.842 29.485 30.300 0.045 0.000 0.842 275 R HN 0.405 nan 8.270 nan 0.000 0.430 276 V N 0.999 120.949 119.914 0.061 0.000 2.282 276 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 276 V C 2.473 178.601 176.094 0.057 0.000 1.057 276 V CA 2.148 64.479 62.300 0.051 0.000 1.032 276 V CB -0.958 30.895 31.823 0.050 0.000 0.645 276 V HN 0.483 nan 8.190 nan 0.000 0.447 277 H N 0.923 119.990 119.070 -0.005 0.000 2.319 277 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 277 H C 1.576 176.901 175.328 -0.005 0.000 1.092 277 H CA 1.877 57.921 56.048 -0.008 0.000 1.302 277 H CB 0.019 29.775 29.762 -0.011 0.000 1.373 277 H HN 0.400 nan 8.280 nan 0.000 0.497 278 N N 0.288 119.026 118.700 0.063 0.000 2.362 278 N HA 0.029 4.768 4.740 -0.002 0.000 0.211 278 N C 0.743 176.241 175.510 -0.019 0.000 1.170 278 N CA 0.804 53.860 53.050 0.010 0.000 0.828 278 N CB 0.066 38.598 38.487 0.075 0.000 1.034 278 N HN 0.556 nan 8.380 nan 0.000 0.475 279 G N 0.910 109.690 108.800 -0.033 0.000 2.273 279 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.280 279 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.280 279 G C -0.256 174.641 174.900 -0.004 0.000 1.047 279 G CA 0.184 45.269 45.100 -0.025 0.000 0.869 279 G HN 0.436 nan 8.290 nan 0.000 0.502 280 E N 0.028 120.234 120.200 0.010 0.000 2.221 280 E HA 0.458 4.806 4.350 -0.002 0.000 0.268 280 E C -2.541 174.072 176.600 0.022 0.000 0.933 280 E CA -2.322 54.088 56.400 0.017 0.000 0.809 280 E CB 1.711 31.425 29.700 0.024 0.000 1.190 280 E HN 0.098 nan 8.360 nan 0.000 0.406 281 P HA 0.128 nan 4.420 nan 0.000 0.271 281 P C -2.514 174.808 177.300 0.037 0.000 1.220 281 P CA -1.102 62.013 63.100 0.025 0.000 0.768 281 P CB -0.022 31.690 31.700 0.020 0.000 0.848 282 P HA 0.134 nan 4.420 nan 0.000 0.272 282 P C 0.290 177.630 177.300 0.065 0.000 1.230 282 P CA -0.008 63.133 63.100 0.068 0.000 0.788 282 P CB 0.625 32.374 31.700 0.081 0.000 0.949 283 E N 0.025 120.277 120.200 0.087 0.000 2.476 283 E HA 0.163 4.512 4.350 -0.002 0.000 0.191 283 E C 0.270 176.906 176.600 0.059 0.000 1.064 283 E CA -0.233 56.211 56.400 0.072 0.000 0.866 283 E CB 0.155 29.906 29.700 0.084 0.000 0.952 283 E HN 0.452 nan 8.360 nan 0.000 0.492 284 A N 2.681 125.541 122.820 0.066 0.000 2.363 284 A HA 0.317 4.636 4.320 -0.002 0.000 0.270 284 A C -2.272 175.313 177.584 0.002 0.000 1.121 284 A CA -1.379 50.663 52.037 0.009 0.000 0.800 284 A CB 0.000 19.019 19.000 0.031 0.000 1.052 284 A HN -0.105 nan 8.150 nan 0.000 0.493 285 P HA 0.032 nan 4.420 nan 0.000 0.262 285 P C -0.207 177.092 177.300 -0.001 0.000 1.182 285 P CA 0.147 63.241 63.100 -0.010 0.000 0.761 285 P CB 0.348 32.037 31.700 -0.019 0.000 0.795 286 K N 2.734 123.136 120.400 0.004 0.000 2.484 286 K HA 0.163 4.482 4.320 -0.002 0.000 0.280 286 K C -0.160 176.443 176.600 0.005 0.000 1.013 286 K CA -0.292 55.999 56.287 0.006 0.000 1.029 286 K CB -0.239 32.264 32.500 0.006 0.000 0.902 286 K HN 0.337 nan 8.250 nan 0.000 0.481 287 V N 6.040 125.958 119.914 0.006 0.000 2.387 287 V HA 0.278 4.397 4.120 -0.002 0.000 0.260 287 V C -0.439 175.658 176.094 0.005 0.000 1.054 287 V CA -0.409 61.895 62.300 0.006 0.000 0.967 287 V CB -0.295 31.532 31.823 0.006 0.000 1.036 287 V HN 0.636 nan 8.190 nan 0.000 0.481 288 L N 3.730 124.956 121.223 0.006 0.000 2.365 288 L HA 1.073 5.411 4.340 -0.002 0.000 0.273 288 L C 0.432 177.306 176.870 0.007 0.000 1.000 288 L CA -0.118 54.724 54.840 0.005 0.000 0.819 288 L CB 0.635 42.696 42.059 0.004 0.000 1.284 288 L HN 1.805 nan 8.230 nan 0.000 0.418 289 T N 0.000 114.557 114.554 0.005 0.000 3.816 289 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 289 T CA 0.000 62.104 62.100 0.007 0.000 1.349 289 T CB 0.000 68.872 68.868 0.007 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658