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 2et7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDPDPLQDFc VADLDGKAVS VNGHTcKPMS EAGDDFLFSS KLTKAGNTST DATA SEQUENCE PNGSAVTELD VAEWPGTNTL GVSMARVDFA PGGTNPPHIH PRATEIGMVM DATA SEQUENCE KGELLVGILG SLDSGNKLYS RVVRAGETFV IPRGLMHFQF NVGKTEAYMV DATA SEQUENCE VSFNSQNPGI VFVPLTLFGS DPPIPTPVLT KALRVEAGVV ELLKSKFAGG DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 D N 2.822 123.221 120.400 -0.002 0.000 2.548 2 D HA 0.339 4.980 4.640 0.001 0.000 0.231 2 D C -2.244 174.049 176.300 -0.012 0.000 1.142 2 D CA 0.217 54.212 54.000 -0.008 0.000 0.866 2 D CB -0.184 40.611 40.800 -0.008 0.000 1.190 2 D HN 0.365 nan 8.370 nan 0.000 0.469 3 P HA 0.019 nan 4.420 nan 0.000 0.264 3 P C -0.407 176.881 177.300 -0.021 0.000 1.183 3 P CA 0.022 63.112 63.100 -0.018 0.000 0.763 3 P CB 0.447 32.136 31.700 -0.019 0.000 0.807 4 D N 3.374 123.760 120.400 -0.022 0.000 2.400 4 D HA 0.104 4.745 4.640 0.001 0.000 0.238 4 D C -1.799 174.481 176.300 -0.032 0.000 1.157 4 D CA -0.760 53.223 54.000 -0.028 0.000 0.889 4 D CB -0.448 40.334 40.800 -0.029 0.000 1.199 4 D HN 0.307 nan 8.370 nan 0.000 0.436 5 P HA 0.130 nan 4.420 nan 0.000 0.275 5 P C 0.010 177.279 177.300 -0.051 0.000 1.228 5 P CA -0.177 62.895 63.100 -0.047 0.000 0.786 5 P CB 0.830 32.494 31.700 -0.061 0.000 0.927 6 L N 0.438 121.631 121.223 -0.049 0.000 2.857 6 L HA 0.158 4.499 4.340 0.001 0.000 0.249 6 L C 0.921 177.755 176.870 -0.060 0.000 1.172 6 L CA 0.037 54.848 54.840 -0.048 0.000 0.980 6 L CB -0.120 41.918 42.059 -0.035 0.000 1.299 6 L HN 0.489 nan 8.230 nan 0.000 0.535 7 Q N -2.492 117.258 119.800 -0.083 0.000 2.782 7 Q HA 0.168 4.508 4.340 0.001 0.000 0.308 7 Q C -0.788 175.091 176.000 -0.202 0.000 0.883 7 Q CA -0.612 55.122 55.803 -0.114 0.000 0.755 7 Q CB 0.851 29.540 28.738 -0.081 0.000 1.454 7 Q HN -0.196 nan 8.270 nan 0.000 0.452 8 D N 0.104 120.302 120.400 -0.337 0.000 2.084 8 D HA 0.141 4.782 4.640 0.001 0.000 0.194 8 D C 0.052 175.880 176.300 -0.787 0.000 0.990 8 D CA 1.714 55.269 54.000 -0.741 0.000 0.826 8 D CB 0.055 40.125 40.800 -1.216 0.000 0.971 8 D HN 0.344 nan 8.370 nan 0.000 0.453 9 F N -1.825 118.129 119.950 0.007 0.000 2.613 9 F HA 0.458 4.986 4.527 0.001 0.000 0.314 9 F C -0.384 175.363 175.800 -0.089 0.000 1.075 9 F CA -1.178 56.814 58.000 -0.014 0.000 0.945 9 F CB 2.235 41.247 39.000 0.019 0.000 1.310 9 F HN -0.291 nan 8.300 nan 0.000 0.467 10 c N 2.710 121.355 118.600 0.075 0.000 3.166 10 c HA 0.430 5.001 4.570 0.001 0.000 0.277 10 c C -0.820 173.238 174.090 -0.052 0.000 0.984 10 c CA -0.553 55.767 56.329 -0.014 0.000 1.142 10 c CB -0.794 41.714 42.510 -0.004 0.000 1.721 10 c HN 0.613 nan 8.230 nan 0.000 0.628 11 V N 3.860 123.684 119.914 -0.150 0.000 2.540 11 V HA 0.297 4.418 4.120 0.001 0.000 0.297 11 V C 1.246 177.295 176.094 -0.076 0.000 1.024 11 V CA 0.642 62.857 62.300 -0.142 0.000 1.105 11 V CB 0.720 32.381 31.823 -0.271 0.000 0.938 11 V HN 0.912 nan 8.190 nan 0.000 0.482 12 A N 4.121 126.910 122.820 -0.052 0.000 2.546 12 A HA 0.142 4.462 4.320 0.001 0.000 0.243 12 A C 0.400 177.945 177.584 -0.065 0.000 1.063 12 A CA -0.099 51.902 52.037 -0.060 0.000 0.757 12 A CB -0.070 18.823 19.000 -0.179 0.000 0.991 12 A HN 0.883 nan 8.150 nan 0.000 0.503 13 D N 2.684 123.067 120.400 -0.028 0.000 2.393 13 D HA 0.285 4.925 4.640 0.001 0.000 0.232 13 D C 0.401 176.688 176.300 -0.021 0.000 1.192 13 D CA -0.041 53.949 54.000 -0.018 0.000 0.882 13 D CB 0.306 41.109 40.800 0.006 0.000 1.038 13 D HN 0.427 nan 8.370 nan 0.000 0.499 14 L N 2.725 123.918 121.223 -0.050 0.000 2.628 14 L HA 0.141 4.481 4.340 0.001 0.000 0.229 14 L C 1.148 178.017 176.870 -0.002 0.000 1.137 14 L CA -0.278 54.529 54.840 -0.055 0.000 0.909 14 L CB -0.092 41.909 42.059 -0.096 0.000 1.137 14 L HN 0.398 nan 8.230 nan 0.000 0.470 15 D N 1.094 121.498 120.400 0.007 0.000 2.525 15 D HA -0.072 4.569 4.640 0.001 0.000 0.235 15 D C 1.224 177.539 176.300 0.025 0.000 1.137 15 D CA 0.613 54.622 54.000 0.014 0.000 0.868 15 D CB 1.896 42.704 40.800 0.012 0.000 1.180 15 D HN 0.216 nan 8.370 nan 0.000 0.465 16 G N 3.842 112.655 108.800 0.023 0.000 2.498 16 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 16 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 16 G C 1.128 176.044 174.900 0.025 0.000 1.119 16 G CA 0.479 45.595 45.100 0.026 0.000 0.766 16 G HN 0.486 nan 8.290 nan 0.000 0.552 17 K N 0.341 120.754 120.400 0.021 0.000 2.358 17 K HA 0.421 4.741 4.320 0.001 0.000 0.200 17 K C 0.955 177.566 176.600 0.019 0.000 1.030 17 K CA 0.019 56.317 56.287 0.018 0.000 1.097 17 K CB 0.078 32.586 32.500 0.013 0.000 0.862 17 K HN 0.199 nan 8.250 nan 0.000 0.534 18 A N 2.009 124.844 122.820 0.025 0.000 2.561 18 A HA 0.087 4.408 4.320 0.001 0.000 0.234 18 A C 0.655 178.254 177.584 0.026 0.000 1.055 18 A CA -0.140 51.914 52.037 0.028 0.000 0.756 18 A CB 0.097 19.122 19.000 0.042 0.000 0.986 18 A HN 0.163 nan 8.150 nan 0.000 0.505 19 V N 2.915 122.840 119.914 0.019 0.000 2.788 19 V HA 0.303 4.423 4.120 0.001 0.000 0.307 19 V C 0.760 176.862 176.094 0.014 0.000 1.069 19 V CA 0.913 63.221 62.300 0.013 0.000 1.173 19 V CB 1.129 32.956 31.823 0.007 0.000 0.925 19 V HN 1.134 nan 8.190 nan 0.000 0.492 20 S N 4.693 120.395 115.700 0.004 0.000 2.489 20 S HA 0.757 5.228 4.470 0.001 0.000 0.291 20 S C -0.565 174.020 174.600 -0.025 0.000 1.151 20 S CA -0.037 58.157 58.200 -0.010 0.000 1.082 20 S CB 1.071 64.263 63.200 -0.013 0.000 1.019 20 S HN 1.654 nan 8.310 nan 0.000 0.492 21 V N 2.552 122.438 119.914 -0.047 0.000 3.167 21 V HA 0.655 4.776 4.120 0.001 0.000 0.310 21 V C -0.209 175.833 176.094 -0.088 0.000 1.207 21 V CA -1.477 60.793 62.300 -0.051 0.000 1.059 21 V CB 1.344 33.147 31.823 -0.034 0.000 1.079 21 V HN 0.788 nan 8.190 nan 0.000 0.446 22 N N 1.125 119.783 118.700 -0.071 0.000 2.365 22 N HA 0.424 5.165 4.740 0.001 0.000 0.265 22 N C 0.744 176.186 175.510 -0.113 0.000 1.288 22 N CA 2.345 55.345 53.050 -0.084 0.000 0.869 22 N CB 0.151 38.605 38.487 -0.054 0.000 1.071 22 N HN 1.717 nan 8.380 nan 0.000 0.480 23 G N 2.814 111.502 108.800 -0.186 0.000 2.552 23 G HA2 -0.220 3.740 3.960 0.001 0.000 0.267 23 G HA3 -0.220 3.740 3.960 0.001 0.000 0.267 23 G C -0.941 173.634 174.900 -0.541 0.000 1.174 23 G CA 0.093 45.039 45.100 -0.256 0.000 0.955 23 G HN 0.798 nan 8.290 nan 0.000 0.546 24 H N 0.660 119.723 119.070 -0.011 0.000 2.974 24 H HA 0.536 5.093 4.556 0.001 0.000 0.366 24 H C 0.545 175.865 175.328 -0.013 0.000 1.155 24 H CA 0.151 56.194 56.048 -0.009 0.000 1.186 24 H CB 1.325 31.083 29.762 -0.006 0.000 1.799 24 H HN 0.990 nan 8.280 nan 0.000 0.541 25 T N -0.585 114.034 114.554 0.109 0.000 2.734 25 T HA 0.268 4.618 4.350 0.001 0.000 0.314 25 T C 0.628 175.360 174.700 0.053 0.000 1.057 25 T CA -0.374 61.761 62.100 0.057 0.000 1.047 25 T CB 0.152 69.042 68.868 0.038 0.000 0.991 25 T HN 0.508 nan 8.240 nan 0.000 0.540 26 c N 1.861 120.472 118.600 0.017 0.000 2.435 26 c HA 0.628 5.199 4.570 0.001 0.000 0.333 26 c C 0.520 174.597 174.090 -0.022 0.000 1.202 26 c CA -1.290 55.033 56.329 -0.008 0.000 1.830 26 c CB 1.202 43.699 42.510 -0.021 0.000 2.326 26 c HN 0.833 nan 8.230 nan 0.000 0.507 27 K N 1.789 122.163 120.400 -0.043 0.000 2.319 27 K HA 0.222 4.543 4.320 0.001 0.000 0.265 27 K C -2.374 174.194 176.600 -0.053 0.000 1.000 27 K CA -1.263 54.996 56.287 -0.046 0.000 0.943 27 K CB -0.135 32.328 32.500 -0.061 0.000 0.950 27 K HN 0.412 nan 8.250 nan 0.000 0.485 28 P HA -0.046 nan 4.420 nan 0.000 0.261 28 P C 0.722 177.991 177.300 -0.052 0.000 1.183 28 P CA 0.061 63.141 63.100 -0.033 0.000 0.761 28 P CB 0.348 32.036 31.700 -0.019 0.000 0.785 29 M N 4.253 123.825 119.600 -0.046 0.000 2.149 29 M HA -0.186 4.295 4.480 0.001 0.000 0.261 29 M C 1.845 178.123 176.300 -0.037 0.000 1.064 29 M CA 2.111 57.377 55.300 -0.057 0.000 1.102 29 M CB -1.291 31.308 32.600 -0.002 0.000 1.369 29 M HN 0.396 nan 8.290 nan 0.000 0.408 30 S N -0.929 114.765 115.700 -0.011 0.000 2.440 30 S HA -0.166 4.305 4.470 0.001 0.000 0.238 30 S C 1.475 176.076 174.600 0.001 0.000 1.010 30 S CA 1.600 59.803 58.200 0.006 0.000 0.972 30 S CB -0.714 62.491 63.200 0.008 0.000 0.774 30 S HN 0.727 nan 8.310 nan 0.000 0.501 31 E N 0.395 120.584 120.200 -0.018 0.000 2.501 31 E HA 0.432 4.783 4.350 0.001 0.000 0.200 31 E C 1.568 178.156 176.600 -0.020 0.000 1.016 31 E CA 0.271 56.664 56.400 -0.012 0.000 0.921 31 E CB 0.316 30.008 29.700 -0.013 0.000 1.034 31 E HN 0.650 nan 8.360 nan 0.000 0.468 32 A N 1.306 124.092 122.820 -0.057 0.000 2.119 32 A HA 0.279 4.599 4.320 0.001 0.000 0.216 32 A C 1.386 179.034 177.584 0.106 0.000 1.152 32 A CA 0.920 52.897 52.037 -0.100 0.000 0.708 32 A CB -0.439 18.276 19.000 -0.475 0.000 0.805 32 A HN 0.333 nan 8.150 nan 0.000 0.460 33 G N -0.717 108.157 108.800 0.123 0.000 2.645 33 G HA2 -0.237 3.724 3.960 0.001 0.000 0.239 33 G HA3 -0.237 3.724 3.960 0.001 0.000 0.239 33 G C 0.010 175.061 174.900 0.251 0.000 1.331 33 G CA 0.226 45.421 45.100 0.159 0.000 0.890 33 G HN 0.200 nan 8.290 nan 0.000 0.572 34 D N -0.611 119.881 120.400 0.154 0.000 2.389 34 D HA 0.187 4.827 4.640 0.001 0.000 0.206 34 D C 1.420 177.713 176.300 -0.012 0.000 1.055 34 D CA 0.863 54.898 54.000 0.058 0.000 0.856 34 D CB 0.353 41.169 40.800 0.027 0.000 0.957 34 D HN 0.351 nan 8.370 nan 0.000 0.509 35 D N -0.912 119.540 120.400 0.087 0.000 2.431 35 D HA 0.023 4.664 4.640 0.001 0.000 0.213 35 D C 1.376 177.790 176.300 0.191 0.000 1.130 35 D CA -0.166 53.931 54.000 0.162 0.000 0.834 35 D CB 0.031 40.905 40.800 0.124 0.000 0.985 35 D HN 0.111 nan 8.370 nan 0.000 0.504 36 F N -0.612 119.415 119.950 0.129 0.000 2.365 36 F HA 0.118 4.646 4.527 0.002 0.000 0.300 36 F C 1.290 177.185 175.800 0.159 0.000 1.090 36 F CA 0.505 58.577 58.000 0.120 0.000 1.408 36 F CB -0.683 38.325 39.000 0.014 0.000 1.060 36 F HN -0.108 nan 8.300 nan 0.000 0.534 37 L N -0.607 120.321 121.223 -0.492 0.000 2.599 37 L HA 0.165 4.506 4.340 0.001 0.000 0.230 37 L C -0.672 175.965 176.870 -0.389 0.000 1.141 37 L CA 0.014 54.550 54.840 -0.506 0.000 0.877 37 L CB -0.576 40.913 42.059 -0.950 0.000 1.009 37 L HN 0.054 nan 8.230 nan 0.000 0.447 38 F N -1.750 118.374 119.950 0.290 0.000 2.577 38 F HA 0.570 5.097 4.527 0.001 0.000 0.318 38 F C 0.271 175.948 175.800 -0.204 0.000 1.065 38 F CA -0.730 57.336 58.000 0.110 0.000 0.929 38 F CB 1.988 40.975 39.000 -0.020 0.000 1.237 38 F HN -0.377 nan 8.300 nan 0.000 0.468 39 S N -0.288 115.198 115.700 -0.356 0.000 2.579 39 S HA 0.547 5.018 4.470 0.001 0.000 0.272 39 S C -0.282 174.121 174.600 -0.328 0.000 1.141 39 S CA -0.204 57.651 58.200 -0.575 0.000 0.843 39 S CB 1.534 63.954 63.200 -1.299 0.000 1.122 39 S HN 0.736 nan 8.310 nan 0.000 0.468 40 S N 1.931 117.488 115.700 -0.239 0.000 2.730 40 S HA 0.325 4.796 4.470 0.001 0.000 0.244 40 S C 0.765 175.281 174.600 -0.139 0.000 1.022 40 S CA -0.457 57.651 58.200 -0.153 0.000 1.014 40 S CB -0.045 63.094 63.200 -0.101 0.000 0.963 40 S HN 0.656 nan 8.310 nan 0.000 0.540 41 K N 1.118 121.411 120.400 -0.178 0.000 2.362 41 K HA 0.200 4.521 4.320 0.001 0.000 0.200 41 K C 0.844 177.396 176.600 -0.080 0.000 1.046 41 K CA 0.821 57.038 56.287 -0.118 0.000 0.952 41 K CB -0.252 32.179 32.500 -0.115 0.000 0.753 41 K HN 0.469 nan 8.250 nan 0.000 0.466 42 L N 0.777 121.950 121.223 -0.083 0.000 2.700 42 L HA 0.039 4.380 4.340 0.001 0.000 0.234 42 L C 1.770 178.610 176.870 -0.050 0.000 1.156 42 L CA 0.115 54.931 54.840 -0.040 0.000 0.946 42 L CB -0.204 41.855 42.059 0.000 0.000 1.216 42 L HN 0.207 nan 8.230 nan 0.000 0.493 43 T N -3.112 111.404 114.554 -0.063 0.000 2.995 43 T HA -0.043 4.308 4.350 0.001 0.000 0.269 43 T C 0.860 175.507 174.700 -0.088 0.000 1.091 43 T CA 0.676 62.738 62.100 -0.063 0.000 1.128 43 T CB -0.024 68.810 68.868 -0.057 0.000 0.891 43 T HN 0.203 nan 8.240 nan 0.000 0.492 44 K N 0.949 121.294 120.400 -0.092 0.000 2.259 44 K HA 0.721 5.042 4.320 0.001 0.000 0.249 44 K C -0.565 175.958 176.600 -0.128 0.000 0.942 44 K CA -0.926 55.299 56.287 -0.103 0.000 0.816 44 K CB 2.037 34.494 32.500 -0.072 0.000 1.155 44 K HN 0.203 nan 8.250 nan 0.000 0.428 45 A N 1.506 124.233 122.820 -0.155 0.000 2.462 45 A HA 0.374 4.695 4.320 0.001 0.000 0.243 45 A C 0.516 178.049 177.584 -0.085 0.000 1.076 45 A CA 0.166 52.111 52.037 -0.153 0.000 0.773 45 A CB 0.027 18.938 19.000 -0.149 0.000 1.010 45 A HN 0.796 nan 8.150 nan 0.000 0.493 46 G N 0.468 109.229 108.800 -0.067 0.000 2.572 46 G HA2 0.337 4.298 3.960 0.001 0.000 0.261 46 G HA3 0.337 4.298 3.960 0.001 0.000 0.261 46 G C 0.088 174.962 174.900 -0.043 0.000 1.197 46 G CA -0.552 44.520 45.100 -0.046 0.000 0.870 46 G HN 0.920 nan 8.290 nan 0.000 0.548 47 N N -0.765 117.913 118.700 -0.037 0.000 2.402 47 N HA 0.187 4.928 4.740 0.001 0.000 0.252 47 N C 1.505 176.992 175.510 -0.039 0.000 1.118 47 N CA 0.042 53.072 53.050 -0.033 0.000 0.945 47 N CB 0.527 38.997 38.487 -0.028 0.000 1.147 47 N HN 0.457 nan 8.380 nan 0.000 0.495 48 T N -0.861 113.672 114.554 -0.035 0.000 3.129 48 T HA -0.054 4.297 4.350 0.001 0.000 0.251 48 T C 0.839 175.519 174.700 -0.034 0.000 1.117 48 T CA -0.332 61.744 62.100 -0.040 0.000 1.034 48 T CB -0.250 68.606 68.868 -0.020 0.000 0.968 48 T HN 0.359 nan 8.240 nan 0.000 0.526 49 S N 2.290 117.972 115.700 -0.030 0.000 3.919 49 S HA 0.425 4.896 4.470 0.001 0.000 0.245 49 S C 0.242 174.820 174.600 -0.036 0.000 1.344 49 S CA -0.586 57.597 58.200 -0.028 0.000 0.896 49 S CB -0.940 62.246 63.200 -0.023 0.000 1.557 49 S HN 0.650 nan 8.310 nan 0.000 0.468 50 T N -0.737 113.791 114.554 -0.044 0.000 2.883 50 T HA 0.610 4.961 4.350 0.001 0.000 0.296 50 T C -2.396 172.270 174.700 -0.058 0.000 1.117 50 T CA -1.702 60.365 62.100 -0.055 0.000 1.006 50 T CB 0.996 69.824 68.868 -0.067 0.000 1.191 50 T HN 0.045 nan 8.240 nan 0.000 0.508 51 P HA -0.054 nan 4.420 nan 0.000 0.216 51 P C 1.250 178.516 177.300 -0.057 0.000 1.153 51 P CA 0.938 63.990 63.100 -0.080 0.000 0.858 51 P CB -0.010 31.617 31.700 -0.122 0.000 0.789 52 N N -1.209 117.456 118.700 -0.058 0.000 2.309 52 N HA -0.043 4.698 4.740 0.001 0.000 0.182 52 N C 1.475 176.982 175.510 -0.005 0.000 1.018 52 N CA 1.666 54.701 53.050 -0.025 0.000 0.876 52 N CB -0.751 37.697 38.487 -0.066 0.000 0.972 52 N HN 0.211 nan 8.380 nan 0.000 0.434 53 G N -0.110 108.672 108.800 -0.030 0.000 2.143 53 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 53 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 53 G C -0.003 174.872 174.900 -0.042 0.000 0.991 53 G CA 0.779 45.866 45.100 -0.022 0.000 0.689 53 G HN 0.673 nan 8.290 nan 0.000 0.522 54 S N -1.419 114.217 115.700 -0.107 0.000 2.667 54 S HA 0.972 5.443 4.470 0.001 0.000 0.292 54 S C -0.420 174.062 174.600 -0.197 0.000 1.126 54 S CA 0.134 58.179 58.200 -0.259 0.000 0.881 54 S CB 2.616 65.537 63.200 -0.466 0.000 1.132 54 S HN 2.001 nan 8.310 nan 0.000 0.492 55 A N 1.009 123.694 122.820 -0.225 0.000 2.408 55 A HA 0.684 5.005 4.320 0.001 0.000 0.295 55 A C -1.109 176.423 177.584 -0.087 0.000 1.040 55 A CA -0.691 51.278 52.037 -0.115 0.000 0.707 55 A CB 1.379 20.332 19.000 -0.078 0.000 1.235 55 A HN 0.974 nan 8.150 nan 0.000 0.418 56 V N 2.209 122.118 119.914 -0.010 0.000 2.407 56 V HA 0.487 4.608 4.120 0.001 0.000 0.278 56 V C 0.232 176.360 176.094 0.056 0.000 1.037 56 V CA -0.139 62.192 62.300 0.051 0.000 0.900 56 V CB 1.496 33.392 31.823 0.121 0.000 0.983 56 V HN 0.870 nan 8.190 nan 0.000 0.459 57 T N 4.815 119.408 114.554 0.065 0.000 2.770 57 T HA 0.300 4.651 4.350 0.001 0.000 0.297 57 T C -0.147 174.607 174.700 0.089 0.000 0.997 57 T CA -0.458 61.677 62.100 0.057 0.000 0.949 57 T CB 0.593 69.480 68.868 0.032 0.000 0.941 57 T HN 0.583 nan 8.240 nan 0.000 0.457 58 E N 2.234 122.484 120.200 0.083 0.000 2.331 58 E HA 0.229 4.580 4.350 0.001 0.000 0.272 58 E C -0.441 176.226 176.600 0.112 0.000 1.036 58 E CA -0.537 55.923 56.400 0.100 0.000 0.864 58 E CB 1.557 31.302 29.700 0.074 0.000 1.035 58 E HN 0.318 nan 8.360 nan 0.000 0.408 59 L N 4.254 125.575 121.223 0.163 0.000 2.783 59 L HA 0.137 4.478 4.340 0.001 0.000 0.265 59 L C -0.762 176.274 176.870 0.277 0.000 1.398 59 L CA -0.303 54.672 54.840 0.225 0.000 0.802 59 L CB 0.053 42.257 42.059 0.241 0.000 1.126 59 L HN 0.350 nan 8.230 nan 0.000 0.529 60 D N -1.702 118.802 120.400 0.173 0.000 2.511 60 D HA 0.074 4.714 4.640 0.001 0.000 0.276 60 D C 1.295 177.676 176.300 0.136 0.000 1.220 60 D CA -0.375 53.696 54.000 0.118 0.000 1.077 60 D CB 0.533 41.350 40.800 0.027 0.000 1.126 60 D HN -0.122 nan 8.370 nan 0.000 0.583 61 V N -0.149 119.813 119.914 0.081 0.000 2.490 61 V HA -0.177 3.944 4.120 0.001 0.000 0.250 61 V C 2.197 178.302 176.094 0.018 0.000 1.061 61 V CA 2.571 64.902 62.300 0.052 0.000 1.064 61 V CB -1.037 30.819 31.823 0.054 0.000 0.670 61 V HN 0.680 nan 8.190 nan 0.000 0.461 62 A N -0.682 122.157 122.820 0.031 0.000 1.972 62 A HA -0.161 4.160 4.320 0.001 0.000 0.219 62 A C 2.071 179.678 177.584 0.039 0.000 1.169 62 A CA 1.817 53.857 52.037 0.005 0.000 0.635 62 A CB -0.303 18.721 19.000 0.040 0.000 0.810 62 A HN 0.630 nan 8.150 nan 0.000 0.446 63 E N -3.195 117.062 120.200 0.095 0.000 2.431 63 E HA 0.019 4.370 4.350 0.001 0.000 0.200 63 E C -0.359 176.359 176.600 0.195 0.000 0.995 63 E CA 0.070 56.536 56.400 0.111 0.000 0.915 63 E CB 0.345 30.104 29.700 0.098 0.000 0.930 63 E HN 0.694 nan 8.360 nan 0.000 0.496 64 W N 2.314 123.618 121.300 0.006 0.000 2.237 64 W HA 0.362 5.023 4.660 0.001 0.000 0.289 64 W C -2.522 174.006 176.519 0.015 0.000 0.988 64 W CA -2.958 54.400 57.345 0.022 0.000 1.671 64 W CB 0.968 30.449 29.460 0.034 0.000 1.746 64 W HN -0.125 nan 8.180 nan 0.000 0.380 65 P HA -0.103 nan 4.420 nan 0.000 0.219 65 P C 1.807 179.128 177.300 0.035 0.000 1.146 65 P CA 2.158 65.300 63.100 0.071 0.000 0.808 65 P CB 0.075 31.806 31.700 0.051 0.000 0.779 66 G N -0.414 108.451 108.800 0.108 0.000 2.498 66 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 66 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 66 G C 1.341 176.119 174.900 -0.204 0.000 1.119 66 G CA 1.365 46.500 45.100 0.059 0.000 0.766 66 G HN 0.375 nan 8.290 nan 0.000 0.552 67 T N -1.527 112.767 114.554 -0.433 0.000 3.085 67 T HA 0.029 4.380 4.350 0.001 0.000 0.263 67 T C 1.094 175.700 174.700 -0.157 0.000 1.127 67 T CA -0.049 61.810 62.100 -0.402 0.000 1.103 67 T CB -0.183 68.410 68.868 -0.458 0.000 0.921 67 T HN 0.160 nan 8.240 nan 0.000 0.510 68 N N 2.715 121.366 118.700 -0.081 0.000 2.357 68 N HA 0.055 4.796 4.740 0.001 0.000 0.257 68 N C 1.128 176.631 175.510 -0.011 0.000 1.250 68 N CA 1.780 54.823 53.050 -0.012 0.000 0.862 68 N CB 0.074 38.568 38.487 0.011 0.000 1.066 68 N HN 0.549 nan 8.380 nan 0.000 0.468 69 T N -0.215 114.337 114.554 -0.004 0.000 7.013 69 T HA -0.258 4.093 4.350 0.001 0.000 0.288 69 T C 0.782 175.465 174.700 -0.030 0.000 2.146 69 T CA 1.460 63.551 62.100 -0.014 0.000 3.498 69 T CB -2.043 66.817 68.868 -0.013 0.000 1.517 69 T HN 0.400 nan 8.240 nan 0.000 1.113 70 L N 1.099 122.296 121.223 -0.044 0.000 2.558 70 L HA 0.484 4.825 4.340 0.001 0.000 0.225 70 L C 2.342 179.180 176.870 -0.054 0.000 1.128 70 L CA 0.511 55.317 54.840 -0.057 0.000 0.868 70 L CB -0.575 41.434 42.059 -0.084 0.000 1.006 70 L HN 0.819 nan 8.230 nan 0.000 0.454 71 G N 1.224 109.999 108.800 -0.041 0.000 2.143 71 G HA2 -0.235 3.726 3.960 0.001 0.000 0.248 71 G HA3 -0.235 3.726 3.960 0.001 0.000 0.248 71 G C 0.114 175.005 174.900 -0.015 0.000 0.991 71 G CA 0.287 45.373 45.100 -0.024 0.000 0.689 71 G HN 0.317 nan 8.290 nan 0.000 0.522 72 V N -3.246 116.649 119.914 -0.031 0.000 3.114 72 V HA 1.015 5.136 4.120 0.001 0.000 0.308 72 V C -0.112 175.983 176.094 0.002 0.000 1.168 72 V CA 0.134 62.430 62.300 -0.007 0.000 1.015 72 V CB 1.816 33.614 31.823 -0.043 0.000 1.050 72 V HN 1.866 nan 8.190 nan 0.000 0.433 73 S N 2.288 118.053 115.700 0.109 0.000 2.643 73 S HA 0.873 5.343 4.470 0.001 0.000 0.270 73 S C -1.059 173.740 174.600 0.331 0.000 1.166 73 S CA -0.962 57.347 58.200 0.181 0.000 0.815 73 S CB 1.959 65.244 63.200 0.141 0.000 1.139 73 S HN 0.989 nan 8.310 nan 0.000 0.472 74 M N 0.345 120.170 119.600 0.375 0.000 2.667 74 M HA 0.877 5.358 4.480 0.001 0.000 0.286 74 M C -1.017 175.510 176.300 0.379 0.000 1.270 74 M CA -0.700 54.815 55.300 0.358 0.000 0.826 74 M CB 2.436 35.212 32.600 0.293 0.000 1.743 74 M HN 1.176 nan 8.290 nan 0.000 0.460 75 A N 1.015 124.032 122.820 0.328 0.000 2.612 75 A HA 0.811 5.131 4.320 0.001 0.000 0.293 75 A C -1.797 175.922 177.584 0.226 0.000 1.075 75 A CA -0.731 51.475 52.037 0.283 0.000 0.680 75 A CB 2.026 21.244 19.000 0.364 0.000 1.279 75 A HN 0.850 nan 8.150 nan 0.000 0.411 76 R N 0.662 121.278 120.500 0.193 0.000 2.562 76 R HA 0.733 5.074 4.340 0.001 0.000 0.298 76 R C -1.875 174.539 176.300 0.189 0.000 0.961 76 R CA -0.368 55.857 56.100 0.208 0.000 0.881 76 R CB 1.718 32.112 30.300 0.156 0.000 1.159 76 R HN 0.557 nan 8.270 nan 0.000 0.450 77 V N 3.931 123.991 119.914 0.243 0.000 2.531 77 V HA 0.337 4.457 4.120 0.001 0.000 0.301 77 V C -0.667 175.493 176.094 0.110 0.000 1.034 77 V CA -0.844 61.514 62.300 0.097 0.000 0.865 77 V CB 1.807 33.684 31.823 0.090 0.000 0.995 77 V HN 0.833 nan 8.190 nan 0.000 0.424 78 D N 3.492 123.845 120.400 -0.079 0.000 2.198 78 D HA 0.608 5.248 4.640 0.001 0.000 0.247 78 D C -1.225 174.958 176.300 -0.195 0.000 1.010 78 D CA -0.072 53.955 54.000 0.046 0.000 0.880 78 D CB 2.550 43.364 40.800 0.022 0.000 1.209 78 D HN 0.346 nan 8.370 nan 0.000 0.451 79 F N 0.715 120.718 119.950 0.088 0.000 2.536 79 F HA 0.407 4.935 4.527 0.002 0.000 0.322 79 F C 0.630 176.434 175.800 0.007 0.000 1.144 79 F CA -1.001 57.021 58.000 0.037 0.000 0.924 79 F CB 1.632 40.647 39.000 0.024 0.000 1.181 79 F HN 0.269 nan 8.300 nan 0.000 0.438 80 A N 4.030 126.926 122.820 0.127 0.000 2.448 80 A HA 0.443 4.764 4.320 0.001 0.000 0.239 80 A C -2.496 175.113 177.584 0.041 0.000 1.080 80 A CA -1.272 50.804 52.037 0.065 0.000 0.779 80 A CB -0.367 18.645 19.000 0.020 0.000 1.026 80 A HN 0.455 nan 8.150 nan 0.000 0.499 81 P HA 0.189 nan 4.420 nan 0.000 0.262 81 P C 0.971 178.214 177.300 -0.094 0.000 1.182 81 P CA 2.049 65.127 63.100 -0.036 0.000 0.761 81 P CB 0.410 32.103 31.700 -0.012 0.000 0.795 82 G N 2.140 110.802 108.800 -0.230 0.000 2.168 82 G HA2 -0.190 3.771 3.960 0.001 0.000 0.263 82 G HA3 -0.190 3.771 3.960 0.001 0.000 0.263 82 G C 0.632 175.258 174.900 -0.456 0.000 0.977 82 G CA -0.116 44.748 45.100 -0.393 0.000 0.659 82 G HN 0.884 nan 8.290 nan 0.000 0.533 83 G N -1.035 107.609 108.800 -0.260 0.000 2.503 83 G HA2 0.593 4.554 3.960 0.001 0.000 0.257 83 G HA3 0.593 4.554 3.960 0.001 0.000 0.257 83 G C -0.127 174.789 174.900 0.027 0.000 1.214 83 G CA 0.823 45.894 45.100 -0.049 0.000 0.839 83 G HN 0.884 nan 8.290 nan 0.000 0.559 84 T N -0.177 114.493 114.554 0.194 0.000 2.876 84 T HA 0.364 4.715 4.350 0.001 0.000 0.289 84 T C -0.624 174.287 174.700 0.352 0.000 1.014 84 T CA -0.804 61.530 62.100 0.390 0.000 0.986 84 T CB 1.283 70.420 68.868 0.448 0.000 1.021 84 T HN 0.430 nan 8.240 nan 0.000 0.458 85 N N 5.274 124.300 118.700 0.543 0.000 2.469 85 N HA 0.391 5.132 4.740 0.001 0.000 0.239 85 N C -2.394 173.410 175.510 0.490 0.000 1.053 85 N CA -1.870 51.422 53.050 0.403 0.000 0.937 85 N CB 0.925 39.697 38.487 0.474 0.000 1.163 85 N HN 0.383 nan 8.380 nan 0.000 0.509 86 P HA 0.229 nan 4.420 nan 0.000 0.272 86 P C -2.694 174.887 177.300 0.469 0.000 1.240 86 P CA -1.303 62.014 63.100 0.361 0.000 0.791 86 P CB -0.380 31.458 31.700 0.231 0.000 0.978 87 P HA -0.076 nan 4.420 nan 0.000 0.257 87 P C -0.188 177.243 177.300 0.218 0.000 1.162 87 P CA 1.453 64.698 63.100 0.242 0.000 0.762 87 P CB -0.390 31.400 31.700 0.150 0.000 0.753 88 H N 2.248 121.258 119.070 -0.100 0.000 2.960 88 H HA 0.618 5.175 4.556 0.001 0.000 0.323 88 H C -1.443 173.672 175.328 -0.354 0.000 1.326 88 H CA -1.001 54.914 56.048 -0.222 0.000 1.124 88 H CB 0.856 30.423 29.762 -0.324 0.000 1.853 88 H HN 0.153 nan 8.280 nan 0.000 0.536 89 I N 1.303 121.716 120.570 -0.263 0.000 2.730 89 I HA 0.200 4.371 4.170 0.001 0.000 0.298 89 I C -0.694 175.283 176.117 -0.234 0.000 1.089 89 I CA -0.823 60.370 61.300 -0.180 0.000 1.041 89 I CB 2.337 40.305 38.000 -0.054 0.000 1.235 89 I HN 0.492 nan 8.210 nan 0.000 0.423 90 H N 6.148 125.343 119.070 0.208 0.000 2.597 90 H HA 0.227 4.784 4.556 0.001 0.000 0.303 90 H C -1.897 173.473 175.328 0.070 0.000 1.057 90 H CA -2.058 54.065 56.048 0.125 0.000 1.261 90 H CB 1.300 31.175 29.762 0.189 0.000 1.397 90 H HN 0.327 nan 8.280 nan 0.000 0.461 91 P HA -0.054 nan 4.420 nan 0.000 0.223 91 P C 0.650 177.988 177.300 0.064 0.000 1.151 91 P CA 0.913 64.050 63.100 0.063 0.000 0.787 91 P CB 0.546 32.262 31.700 0.027 0.000 0.788 92 R N -1.044 119.498 120.500 0.071 0.000 2.596 92 R HA 0.587 4.928 4.340 0.001 0.000 0.369 92 R C -0.033 176.303 176.300 0.060 0.000 1.042 92 R CA -0.112 56.015 56.100 0.045 0.000 1.120 92 R CB 1.171 31.479 30.300 0.014 0.000 1.353 92 R HN 0.062 nan 8.270 nan 0.000 0.564 93 A N -0.057 122.831 122.820 0.112 0.000 2.594 93 A HA 0.447 4.768 4.320 0.001 0.000 0.296 93 A C -0.637 177.060 177.584 0.188 0.000 1.061 93 A CA -0.579 51.541 52.037 0.139 0.000 0.689 93 A CB 1.395 20.490 19.000 0.159 0.000 1.280 93 A HN -0.005 nan 8.150 nan 0.000 0.406 94 T N 1.486 116.120 114.554 0.132 0.000 2.907 94 T HA 0.416 4.767 4.350 0.001 0.000 0.298 94 T C 0.048 174.803 174.700 0.092 0.000 1.017 94 T CA 0.258 62.414 62.100 0.092 0.000 1.118 94 T CB 0.672 69.558 68.868 0.029 0.000 0.948 94 T HN 0.638 nan 8.240 nan 0.000 0.531 95 E N 2.183 122.387 120.200 0.007 0.000 2.195 95 E HA 0.643 4.994 4.350 0.001 0.000 0.271 95 E C -1.319 175.128 176.600 -0.255 0.000 0.923 95 E CA -0.731 55.522 56.400 -0.244 0.000 0.790 95 E CB 1.299 30.901 29.700 -0.164 0.000 1.155 95 E HN 0.534 nan 8.360 nan 0.000 0.402 96 I N 3.007 123.339 120.570 -0.396 0.000 2.569 96 I HA 0.683 4.854 4.170 0.001 0.000 0.290 96 I C -0.783 175.003 176.117 -0.551 0.000 1.088 96 I CA -0.308 60.755 61.300 -0.395 0.000 1.047 96 I CB 1.754 39.598 38.000 -0.261 0.000 1.237 96 I HN 0.658 nan 8.210 nan 0.000 0.421 97 G N 6.555 114.829 108.800 -0.877 0.000 2.682 97 G HA2 0.598 4.559 3.960 0.001 0.000 0.290 97 G HA3 0.598 4.559 3.960 0.001 0.000 0.290 97 G C -2.028 172.360 174.900 -0.853 0.000 1.425 97 G CA -0.684 43.892 45.100 -0.872 0.000 0.807 97 G HN 0.582 nan 8.290 nan 0.000 0.482 98 M N 1.049 120.406 119.600 -0.406 0.000 2.386 98 M HA 0.550 5.031 4.480 0.001 0.000 0.293 98 M C -1.156 175.120 176.300 -0.039 0.000 1.120 98 M CA -0.718 54.465 55.300 -0.195 0.000 0.909 98 M CB 2.154 34.666 32.600 -0.147 0.000 1.661 98 M HN 0.329 nan 8.290 nan 0.000 0.452 99 V N 5.951 125.886 119.914 0.035 0.000 2.555 99 V HA 0.079 4.200 4.120 0.001 0.000 0.286 99 V C 0.760 176.769 176.094 -0.141 0.000 1.044 99 V CA -0.016 62.279 62.300 -0.008 0.000 1.026 99 V CB 1.370 33.207 31.823 0.022 0.000 0.981 99 V HN 0.951 nan 8.190 nan 0.000 0.480 100 M N 3.122 122.522 119.600 -0.334 0.000 2.615 100 M HA 0.286 4.767 4.480 0.001 0.000 0.262 100 M C 0.539 176.623 176.300 -0.360 0.000 1.198 100 M CA 0.879 55.900 55.300 -0.466 0.000 1.165 100 M CB -0.270 31.743 32.600 -0.979 0.000 1.310 100 M HN 0.607 nan 8.290 nan 0.000 0.494 101 K N -0.196 120.006 120.400 -0.330 0.000 2.543 101 K HA 0.489 4.810 4.320 0.001 0.000 0.255 101 K C -0.267 176.314 176.600 -0.032 0.000 0.934 101 K CA 0.359 56.591 56.287 -0.092 0.000 0.810 101 K CB 1.768 34.309 32.500 0.069 0.000 1.315 101 K HN 0.305 nan 8.250 nan 0.000 0.433 102 G N 2.353 111.149 108.800 -0.006 0.000 2.615 102 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 102 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 102 G C -1.351 173.530 174.900 -0.031 0.000 1.339 102 G CA -0.475 44.622 45.100 -0.005 0.000 0.884 102 G HN 0.585 nan 8.290 nan 0.000 0.559 103 E N -0.460 119.712 120.200 -0.046 0.000 2.260 103 E HA 0.580 4.931 4.350 0.001 0.000 0.266 103 E C -0.698 175.846 176.600 -0.094 0.000 0.887 103 E CA -0.564 55.807 56.400 -0.049 0.000 0.777 103 E CB 1.956 31.646 29.700 -0.017 0.000 1.205 103 E HN 0.490 nan 8.360 nan 0.000 0.414 104 L N 3.426 124.580 121.223 -0.115 0.000 2.356 104 L HA 0.397 4.738 4.340 0.001 0.000 0.277 104 L C -0.741 176.081 176.870 -0.079 0.000 0.996 104 L CA -1.156 53.576 54.840 -0.181 0.000 0.822 104 L CB 1.468 43.329 42.059 -0.329 0.000 1.256 104 L HN 0.365 nan 8.230 nan 0.000 0.413 105 L N 5.026 126.264 121.223 0.025 0.000 2.369 105 L HA 0.309 4.650 4.340 0.001 0.000 0.279 105 L C -0.531 176.326 176.870 -0.021 0.000 1.108 105 L CA 0.345 55.230 54.840 0.074 0.000 0.852 105 L CB 0.948 43.144 42.059 0.228 0.000 1.169 105 L HN 0.282 nan 8.230 nan 0.000 0.452 106 V N 5.373 125.178 119.914 -0.181 0.000 2.384 106 V HA 0.753 4.874 4.120 0.001 0.000 0.287 106 V C 0.583 176.379 176.094 -0.496 0.000 1.020 106 V CA -0.254 61.800 62.300 -0.409 0.000 0.850 106 V CB 1.176 32.672 31.823 -0.545 0.000 0.987 106 V HN 0.915 nan 8.190 nan 0.000 0.436 107 G N 4.751 112.969 108.800 -0.971 0.000 2.513 107 G HA2 0.809 4.769 3.960 0.001 0.000 0.317 107 G HA3 0.809 4.769 3.960 0.001 0.000 0.317 107 G C -1.217 173.343 174.900 -0.566 0.000 1.277 107 G CA -0.514 44.031 45.100 -0.925 0.000 0.955 107 G HN 0.592 nan 8.290 nan 0.000 0.484 108 I N 1.158 121.622 120.570 -0.176 0.000 2.533 108 I HA 0.387 4.557 4.170 0.001 0.000 0.290 108 I C -0.847 175.333 176.117 0.104 0.000 1.056 108 I CA -0.667 60.633 61.300 0.001 0.000 1.057 108 I CB 2.472 40.493 38.000 0.035 0.000 1.240 108 I HN 0.147 nan 8.210 nan 0.000 0.423 109 L N 4.961 126.248 121.223 0.106 0.000 2.333 109 L HA 0.639 4.980 4.340 0.001 0.000 0.280 109 L C 0.728 177.660 176.870 0.102 0.000 1.004 109 L CA -0.320 54.572 54.840 0.086 0.000 0.820 109 L CB 1.726 43.835 42.059 0.083 0.000 1.247 109 L HN 0.699 nan 8.230 nan 0.000 0.416 110 G N 1.221 110.081 108.800 0.101 0.000 2.636 110 G HA2 0.347 4.308 3.960 0.001 0.000 0.246 110 G HA3 0.347 4.308 3.960 0.001 0.000 0.246 110 G C 0.313 175.246 174.900 0.056 0.000 1.216 110 G CA -0.089 45.074 45.100 0.105 0.000 0.854 110 G HN 0.657 nan 8.290 nan 0.000 0.572 111 S N 0.197 115.928 115.700 0.052 0.000 2.632 111 S HA 0.191 4.661 4.470 0.001 0.000 0.267 111 S C 1.607 176.221 174.600 0.024 0.000 1.193 111 S CA -0.201 58.020 58.200 0.034 0.000 1.003 111 S CB 0.655 63.874 63.200 0.032 0.000 1.073 111 S HN 0.609 nan 8.310 nan 0.000 0.553 112 L N 0.810 122.043 121.223 0.017 0.000 2.042 112 L HA -0.051 4.290 4.340 0.001 0.000 0.210 112 L C 1.619 178.497 176.870 0.012 0.000 1.076 112 L CA 2.080 56.926 54.840 0.011 0.000 0.749 112 L CB -1.197 40.866 42.059 0.008 0.000 0.893 112 L HN 0.681 nan 8.230 nan 0.000 0.432 113 D N -1.168 119.241 120.400 0.016 0.000 2.348 113 D HA -0.044 4.596 4.640 0.001 0.000 0.216 113 D C 1.741 178.055 176.300 0.023 0.000 0.970 113 D CA 0.891 54.901 54.000 0.017 0.000 0.889 113 D CB 0.125 40.935 40.800 0.016 0.000 0.912 113 D HN 0.326 nan 8.370 nan 0.000 0.524 114 S N -0.657 115.061 115.700 0.030 0.000 2.634 114 S HA 0.289 4.760 4.470 0.001 0.000 0.221 114 S C 1.474 176.087 174.600 0.022 0.000 0.952 114 S CA 0.296 58.522 58.200 0.043 0.000 0.930 114 S CB 0.570 63.815 63.200 0.075 0.000 0.780 114 S HN 0.386 nan 8.310 nan 0.000 0.498 115 G N 2.985 111.790 108.800 0.008 0.000 2.179 115 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 115 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 115 G C 0.128 175.015 174.900 -0.021 0.000 1.010 115 G CA 0.052 45.147 45.100 -0.007 0.000 0.736 115 G HN 0.468 nan 8.290 nan 0.000 0.513 116 N N -1.003 117.689 118.700 -0.013 0.000 2.710 116 N HA -0.160 4.581 4.740 0.001 0.000 0.249 116 N C 0.465 175.936 175.510 -0.066 0.000 1.059 116 N CA 1.929 54.967 53.050 -0.020 0.000 0.720 116 N CB -0.646 37.835 38.487 -0.011 0.000 0.983 116 N HN 0.845 nan 8.380 nan 0.000 0.544 117 K N 0.320 120.650 120.400 -0.117 0.000 2.448 117 K HA 0.131 4.451 4.320 0.001 0.000 0.278 117 K C 0.446 176.818 176.600 -0.380 0.000 1.009 117 K CA -0.248 55.862 56.287 -0.294 0.000 0.995 117 K CB 0.587 32.813 32.500 -0.457 0.000 0.917 117 K HN 0.096 nan 8.250 nan 0.000 0.481 118 L N 4.705 125.713 121.223 -0.357 0.000 2.272 118 L HA 0.279 4.620 4.340 0.001 0.000 0.289 118 L C -1.542 175.112 176.870 -0.360 0.000 1.032 118 L CA -0.204 54.493 54.840 -0.239 0.000 0.810 118 L CB 0.296 42.323 42.059 -0.052 0.000 1.205 118 L HN 0.405 nan 8.230 nan 0.000 0.422 119 Y N 3.812 124.106 120.300 -0.011 0.000 2.331 119 Y HA 0.652 5.203 4.550 0.001 0.000 0.338 119 Y C 0.377 176.239 175.900 -0.064 0.000 0.976 119 Y CA -0.412 57.672 58.100 -0.027 0.000 1.137 119 Y CB 1.702 40.144 38.460 -0.030 0.000 1.172 119 Y HN 0.699 nan 8.280 nan 0.000 0.478 120 S N 4.284 120.036 115.700 0.086 0.000 2.541 120 S HA 0.931 5.401 4.470 0.001 0.000 0.271 120 S C -1.032 173.579 174.600 0.019 0.000 1.133 120 S CA -1.134 57.069 58.200 0.003 0.000 0.876 120 S CB 2.779 65.984 63.200 0.007 0.000 1.105 120 S HN 0.859 nan 8.310 nan 0.000 0.470 121 R N -0.229 120.264 120.500 -0.012 0.000 2.716 121 R HA 0.694 5.035 4.340 0.001 0.000 0.271 121 R C -2.031 174.265 176.300 -0.006 0.000 1.028 121 R CA -1.147 54.956 56.100 0.006 0.000 0.883 121 R CB 0.824 31.133 30.300 0.015 0.000 1.250 121 R HN 0.432 nan 8.270 nan 0.000 0.465 122 V N 2.165 122.085 119.914 0.009 0.000 2.427 122 V HA 0.244 4.365 4.120 0.001 0.000 0.268 122 V C -0.226 175.868 176.094 0.001 0.000 1.046 122 V CA -0.391 61.913 62.300 0.007 0.000 0.970 122 V CB 1.187 33.022 31.823 0.019 0.000 1.001 122 V HN 0.460 nan 8.190 nan 0.000 0.476 123 V N 7.131 127.039 119.914 -0.011 0.000 2.398 123 V HA 0.523 4.644 4.120 0.001 0.000 0.286 123 V C 0.351 176.447 176.094 0.003 0.000 1.026 123 V CA -0.666 61.642 62.300 0.014 0.000 0.868 123 V CB 1.399 33.254 31.823 0.052 0.000 0.982 123 V HN 0.822 nan 8.190 nan 0.000 0.443 124 R N 2.360 122.864 120.500 0.007 0.000 2.893 124 R HA 0.789 5.130 4.340 0.001 0.000 0.245 124 R C 0.057 176.349 176.300 -0.014 0.000 1.192 124 R CA -0.762 55.334 56.100 -0.007 0.000 1.077 124 R CB 1.267 31.564 30.300 -0.004 0.000 1.253 124 R HN 0.774 nan 8.270 nan 0.000 0.505 125 A N 0.413 123.217 122.820 -0.027 0.000 2.566 125 A HA 0.322 4.643 4.320 0.001 0.000 0.245 125 A C 1.146 178.710 177.584 -0.033 0.000 1.056 125 A CA 1.221 53.232 52.037 -0.043 0.000 0.757 125 A CB -0.889 18.087 19.000 -0.040 0.000 0.979 125 A HN 0.915 nan 8.150 nan 0.000 0.508 126 G N 1.842 110.616 108.800 -0.044 0.000 2.225 126 G HA2 -0.216 3.745 3.960 0.001 0.000 0.254 126 G HA3 -0.216 3.745 3.960 0.001 0.000 0.254 126 G C 0.092 174.973 174.900 -0.032 0.000 0.988 126 G CA 0.517 45.595 45.100 -0.037 0.000 0.625 126 G HN 0.876 nan 8.290 nan 0.000 0.527 127 E N 1.123 121.314 120.200 -0.015 0.000 2.319 127 E HA 0.549 4.900 4.350 0.001 0.000 0.268 127 E C 0.527 177.131 176.600 0.008 0.000 1.050 127 E CA 0.314 56.715 56.400 0.002 0.000 0.878 127 E CB 1.030 30.745 29.700 0.024 0.000 1.066 127 E HN 0.438 nan 8.360 nan 0.000 0.406 128 T N -0.941 113.611 114.554 -0.004 0.000 2.916 128 T HA 0.730 5.080 4.350 0.001 0.000 0.292 128 T C -0.693 174.019 174.700 0.019 0.000 1.064 128 T CA -0.941 61.102 62.100 -0.095 0.000 1.011 128 T CB 0.776 69.545 68.868 -0.164 0.000 1.152 128 T HN 0.435 nan 8.240 nan 0.000 0.510 129 F N -1.130 118.782 119.950 -0.063 0.000 2.645 129 F HA 0.864 5.391 4.527 0.001 0.000 0.310 129 F C -1.540 174.206 175.800 -0.090 0.000 1.102 129 F CA -1.531 56.425 58.000 -0.072 0.000 0.952 129 F CB 1.375 40.337 39.000 -0.063 0.000 1.326 129 F HN 0.634 nan 8.300 nan 0.000 0.456 130 V N 3.652 123.626 119.914 0.101 0.000 2.709 130 V HA 0.676 4.796 4.120 0.001 0.000 0.308 130 V C -1.526 174.587 176.094 0.033 0.000 1.062 130 V CA -0.763 61.534 62.300 -0.004 0.000 0.901 130 V CB 1.963 33.746 31.823 -0.067 0.000 1.003 130 V HN 0.723 nan 8.190 nan 0.000 0.425 131 I N 7.446 128.010 120.570 -0.011 0.000 2.448 131 I HA 0.425 4.596 4.170 0.001 0.000 0.281 131 I C -2.547 173.537 176.117 -0.056 0.000 1.027 131 I CA -2.116 59.133 61.300 -0.085 0.000 1.111 131 I CB 1.616 39.429 38.000 -0.311 0.000 1.236 131 I HN 0.418 nan 8.210 nan 0.000 0.452 132 P HA 0.068 nan 4.420 nan 0.000 0.267 132 P C -0.253 177.068 177.300 0.035 0.000 1.200 132 P CA -0.301 62.800 63.100 0.003 0.000 0.772 132 P CB 0.402 32.106 31.700 0.006 0.000 0.855 133 R N 2.000 122.534 120.500 0.058 0.000 2.523 133 R HA 0.215 4.556 4.340 0.001 0.000 0.281 133 R C 0.982 177.330 176.300 0.078 0.000 0.969 133 R CA 0.434 56.588 56.100 0.090 0.000 1.093 133 R CB -1.241 29.103 30.300 0.074 0.000 0.917 133 R HN 0.779 nan 8.270 nan 0.000 0.408 134 G N 2.113 110.974 108.800 0.101 0.000 2.179 134 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 134 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 134 G C 0.050 174.990 174.900 0.067 0.000 0.977 134 G CA 0.214 45.357 45.100 0.073 0.000 0.641 134 G HN 0.494 nan 8.290 nan 0.000 0.533 135 L N 0.687 121.959 121.223 0.082 0.000 2.334 135 L HA 0.577 4.918 4.340 0.001 0.000 0.277 135 L C 1.156 178.115 176.870 0.149 0.000 1.075 135 L CA -0.805 54.087 54.840 0.087 0.000 0.804 135 L CB 1.487 43.588 42.059 0.070 0.000 1.174 135 L HN 0.285 nan 8.230 nan 0.000 0.438 136 M N 4.361 124.023 119.600 0.104 0.000 2.245 136 M HA 0.163 4.644 4.480 0.001 0.000 0.344 136 M C -0.610 175.780 176.300 0.150 0.000 1.170 136 M CA 0.389 55.736 55.300 0.078 0.000 1.135 136 M CB 0.165 32.798 32.600 0.054 0.000 1.574 136 M HN 0.637 nan 8.290 nan 0.000 0.452 137 H N 2.520 121.515 119.070 -0.124 0.000 2.981 137 H HA 0.605 5.162 4.556 0.001 0.000 0.327 137 H C -2.024 173.287 175.328 -0.028 0.000 1.342 137 H CA -1.000 54.961 56.048 -0.145 0.000 1.123 137 H CB 0.809 30.452 29.762 -0.199 0.000 1.851 137 H HN 0.716 nan 8.280 nan 0.000 0.531 138 F N -0.752 119.212 119.950 0.023 0.000 2.711 138 F HA 0.710 5.238 4.527 0.001 0.000 0.313 138 F C -1.843 174.049 175.800 0.154 0.000 1.141 138 F CA -0.990 57.078 58.000 0.113 0.000 0.941 138 F CB 1.672 40.749 39.000 0.129 0.000 1.349 138 F HN 0.509 nan 8.300 nan 0.000 0.464 139 Q N 1.316 121.418 119.800 0.505 0.000 2.397 139 Q HA 0.679 5.020 4.340 0.001 0.000 0.275 139 Q C -2.071 174.242 176.000 0.521 0.000 1.090 139 Q CA -0.536 55.464 55.803 0.328 0.000 0.809 139 Q CB 3.233 32.064 28.738 0.155 0.000 1.362 139 Q HN 0.717 nan 8.270 nan 0.000 0.431 140 F N 1.546 121.579 119.950 0.138 0.000 2.573 140 F HA 0.456 4.984 4.527 0.001 0.000 0.316 140 F C -1.039 174.730 175.800 -0.052 0.000 1.148 140 F CA -0.816 57.258 58.000 0.124 0.000 0.940 140 F CB 1.464 40.571 39.000 0.178 0.000 1.214 140 F HN 0.503 nan 8.300 nan 0.000 0.448 141 N N 4.557 122.948 118.700 -0.516 0.000 2.399 141 N HA 0.124 4.865 4.740 0.001 0.000 0.259 141 N C 0.642 175.974 175.510 -0.297 0.000 1.160 141 N CA 0.052 52.876 53.050 -0.377 0.000 0.946 141 N CB 1.232 39.576 38.487 -0.238 0.000 1.156 141 N HN 0.580 nan 8.380 nan 0.000 0.489 142 V N 1.491 121.379 119.914 -0.044 0.000 3.649 142 V HA 0.428 4.549 4.120 0.001 0.000 0.275 142 V C 1.133 177.246 176.094 0.032 0.000 1.281 142 V CA 0.168 62.520 62.300 0.087 0.000 1.143 142 V CB -0.586 31.336 31.823 0.164 0.000 0.892 142 V HN 0.411 nan 8.190 nan 0.000 0.441 143 G N 0.106 108.897 108.800 -0.014 0.000 2.547 143 G HA2 0.431 4.392 3.960 0.001 0.000 0.291 143 G HA3 0.431 4.392 3.960 0.001 0.000 0.291 143 G C 0.260 175.159 174.900 -0.001 0.000 1.211 143 G CA -0.636 44.462 45.100 -0.002 0.000 0.950 143 G HN 0.306 nan 8.290 nan 0.000 0.504 144 K N -0.902 119.503 120.400 0.009 0.000 2.358 144 K HA 0.150 4.471 4.320 0.001 0.000 0.197 144 K C 0.781 177.389 176.600 0.014 0.000 1.025 144 K CA 0.265 56.559 56.287 0.011 0.000 1.104 144 K CB 0.544 33.053 32.500 0.016 0.000 0.855 144 K HN 0.611 nan 8.250 nan 0.000 0.531 145 T N -2.514 112.051 114.554 0.019 0.000 2.910 145 T HA 0.259 4.610 4.350 0.001 0.000 0.287 145 T C -0.369 174.359 174.700 0.047 0.000 1.050 145 T CA -1.004 61.115 62.100 0.031 0.000 1.011 145 T CB 1.828 70.718 68.868 0.036 0.000 1.195 145 T HN 0.000 nan 8.240 nan 0.000 0.540 146 E N -0.050 120.191 120.200 0.068 0.000 2.414 146 E HA 0.448 4.799 4.350 0.001 0.000 0.263 146 E C -0.454 176.235 176.600 0.149 0.000 1.000 146 E CA -0.523 55.943 56.400 0.110 0.000 0.914 146 E CB 0.320 30.083 29.700 0.105 0.000 0.948 146 E HN 0.853 nan 8.360 nan 0.000 0.444 147 A N 4.090 127.033 122.820 0.205 0.000 2.354 147 A HA 0.643 4.964 4.320 0.001 0.000 0.321 147 A C -1.539 176.311 177.584 0.444 0.000 1.125 147 A CA -0.619 51.545 52.037 0.212 0.000 0.799 147 A CB 0.774 19.793 19.000 0.031 0.000 1.293 147 A HN 0.679 nan 8.150 nan 0.000 0.452 148 Y N -0.800 119.629 120.300 0.214 0.000 2.597 148 Y HA 0.780 5.330 4.550 0.001 0.000 0.340 148 Y C -0.851 175.199 175.900 0.250 0.000 1.097 148 Y CA -1.335 56.942 58.100 0.296 0.000 1.037 148 Y CB 1.424 40.001 38.460 0.194 0.000 1.305 148 Y HN 0.921 nan 8.280 nan 0.000 0.463 149 M N 1.895 121.703 119.600 0.346 0.000 2.619 149 M HA 0.886 5.367 4.480 0.001 0.000 0.297 149 M C -2.211 174.248 176.300 0.265 0.000 1.229 149 M CA -1.143 54.273 55.300 0.193 0.000 0.860 149 M CB 2.534 35.345 32.600 0.351 0.000 1.741 149 M HN 0.472 nan 8.290 nan 0.000 0.462 150 V N 2.492 122.488 119.914 0.138 0.000 2.487 150 V HA 0.749 4.870 4.120 0.001 0.000 0.298 150 V C -0.397 175.712 176.094 0.025 0.000 1.028 150 V CA -0.603 61.778 62.300 0.135 0.000 0.860 150 V CB 1.731 33.627 31.823 0.122 0.000 0.991 150 V HN 0.801 nan 8.190 nan 0.000 0.427 151 V N 2.040 121.965 119.914 0.018 0.000 3.001 151 V HA 0.943 5.064 4.120 0.001 0.000 0.314 151 V C -0.333 175.605 176.094 -0.260 0.000 1.099 151 V CA -0.390 61.800 62.300 -0.182 0.000 0.989 151 V CB 2.273 33.983 31.823 -0.188 0.000 1.040 151 V HN 0.729 nan 8.190 nan 0.000 0.434 152 S N 1.563 116.984 115.700 -0.465 0.000 2.599 152 S HA 0.934 5.405 4.470 0.001 0.000 0.287 152 S C -1.269 172.959 174.600 -0.621 0.000 1.105 152 S CA -0.347 57.653 58.200 -0.334 0.000 0.899 152 S CB 1.658 64.775 63.200 -0.138 0.000 1.100 152 S HN 0.685 nan 8.310 nan 0.000 0.482 153 F N 1.486 121.413 119.950 -0.039 0.000 2.599 153 F HA 0.397 4.925 4.527 0.002 0.000 0.311 153 F C 0.624 176.398 175.800 -0.044 0.000 1.076 153 F CA -1.144 56.821 58.000 -0.058 0.000 0.937 153 F CB 1.205 40.155 39.000 -0.083 0.000 1.282 153 F HN 0.569 nan 8.300 nan 0.000 0.460 154 N N 0.394 119.184 118.700 0.151 0.000 2.466 154 N HA 0.144 4.885 4.740 0.001 0.000 0.251 154 N C -0.744 174.807 175.510 0.068 0.000 1.164 154 N CA 0.050 53.145 53.050 0.074 0.000 0.888 154 N CB 0.833 39.340 38.487 0.034 0.000 1.177 154 N HN 0.416 nan 8.380 nan 0.000 0.498 155 S N -0.311 115.441 115.700 0.088 0.000 2.564 155 S HA 0.166 4.637 4.470 0.001 0.000 0.274 155 S C 0.603 175.213 174.600 0.016 0.000 1.124 155 S CA -0.710 57.509 58.200 0.031 0.000 0.869 155 S CB 1.326 64.530 63.200 0.006 0.000 1.105 155 S HN 0.378 nan 8.310 nan 0.000 0.472 156 Q N 2.002 121.801 119.800 -0.002 0.000 2.369 156 Q HA 0.096 4.437 4.340 0.001 0.000 0.206 156 Q C 0.339 176.335 176.000 -0.007 0.000 0.963 156 Q CA 0.982 56.782 55.803 -0.003 0.000 0.894 156 Q CB -0.153 28.587 28.738 0.005 0.000 0.965 156 Q HN 0.597 nan 8.270 nan 0.000 0.475 157 N N 0.272 118.951 118.700 -0.035 0.000 2.732 157 N HA 0.143 4.883 4.740 0.001 0.000 0.235 157 N C -2.401 173.049 175.510 -0.101 0.000 1.466 157 N CA -1.151 51.867 53.050 -0.054 0.000 0.751 157 N CB 1.330 39.817 38.487 -0.000 0.000 1.317 157 N HN -0.057 nan 8.380 nan 0.000 0.525 158 P HA 0.060 nan 4.420 nan 0.000 0.218 158 P C 0.743 177.987 177.300 -0.093 0.000 1.149 158 P CA 1.253 64.218 63.100 -0.226 0.000 0.817 158 P CB 0.095 31.389 31.700 -0.676 0.000 0.785 159 G N 0.245 108.985 108.800 -0.099 0.000 2.716 159 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 159 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 159 G C -1.151 173.770 174.900 0.036 0.000 1.337 159 G CA -0.326 44.758 45.100 -0.027 0.000 0.829 159 G HN 0.455 nan 8.290 nan 0.000 0.599 160 I N 0.753 121.291 120.570 -0.054 0.000 2.478 160 I HA 0.612 4.783 4.170 0.001 0.000 0.287 160 I C -0.287 175.690 176.117 -0.233 0.000 1.042 160 I CA -1.061 60.120 61.300 -0.199 0.000 1.067 160 I CB 1.987 39.723 38.000 -0.439 0.000 1.233 160 I HN 0.528 nan 8.210 nan 0.000 0.431 161 V N 8.643 128.431 119.914 -0.210 0.000 2.277 161 V HA 0.326 4.447 4.120 0.001 0.000 0.269 161 V C -0.230 175.805 176.094 -0.098 0.000 1.036 161 V CA -0.280 61.953 62.300 -0.112 0.000 0.821 161 V CB 0.392 32.181 31.823 -0.057 0.000 1.052 161 V HN 0.499 nan 8.190 nan 0.000 0.462 162 F N 3.476 123.430 119.950 0.007 0.000 2.472 162 F HA 0.138 4.666 4.527 0.001 0.000 0.364 162 F C 1.491 177.273 175.800 -0.031 0.000 1.090 162 F CA -0.006 58.003 58.000 0.013 0.000 1.188 162 F CB 1.421 40.423 39.000 0.003 0.000 1.105 162 F HN 0.272 nan 8.300 nan 0.000 0.536 163 V N 5.647 125.667 119.914 0.177 0.000 2.270 163 V HA -0.205 3.916 4.120 0.001 0.000 0.245 163 V C -0.751 175.290 176.094 -0.088 0.000 1.043 163 V CA 1.737 64.051 62.300 0.023 0.000 1.014 163 V CB -1.286 30.550 31.823 0.022 0.000 0.645 163 V HN 0.597 nan 8.190 nan 0.000 0.447 164 P HA -0.154 nan 4.420 nan 0.000 0.215 164 P C 1.930 178.839 177.300 -0.650 0.000 1.157 164 P CA 1.228 64.160 63.100 -0.279 0.000 0.868 164 P CB -0.102 31.529 31.700 -0.116 0.000 0.788 165 L N -0.922 120.055 121.223 -0.410 0.000 2.046 165 L HA -0.109 4.232 4.340 0.001 0.000 0.208 165 L C 1.933 178.707 176.870 -0.160 0.000 1.077 165 L CA 2.230 56.909 54.840 -0.269 0.000 0.747 165 L CB -1.635 40.446 42.059 0.036 0.000 0.896 165 L HN -0.063 nan 8.230 nan 0.000 0.432 166 T N -0.313 114.175 114.554 -0.110 0.000 2.812 166 T HA -0.097 4.254 4.350 0.001 0.000 0.264 166 T C 1.983 176.560 174.700 -0.205 0.000 1.042 166 T CA 1.431 63.472 62.100 -0.097 0.000 1.140 166 T CB -0.259 68.577 68.868 -0.053 0.000 0.870 166 T HN 0.267 nan 8.240 nan 0.000 0.445 167 L N -0.591 120.411 121.223 -0.368 0.000 2.093 167 L HA 0.012 4.353 4.340 0.001 0.000 0.208 167 L C 1.667 178.113 176.870 -0.706 0.000 1.085 167 L CA 1.683 56.146 54.840 -0.628 0.000 0.755 167 L CB -0.174 41.283 42.059 -1.004 0.000 0.904 167 L HN 0.331 nan 8.230 nan 0.000 0.435 168 F N -2.466 117.351 119.950 -0.223 0.000 2.727 168 F HA 0.242 4.769 4.527 0.001 0.000 0.302 168 F C 1.593 177.377 175.800 -0.027 0.000 1.107 168 F CA 0.185 58.104 58.000 -0.135 0.000 1.277 168 F CB 0.586 39.484 39.000 -0.170 0.000 1.079 168 F HN -0.073 nan 8.300 nan 0.000 0.594 169 G N 0.216 109.064 108.800 0.080 0.000 4.238 169 G HA2 0.189 4.150 3.960 0.001 0.000 0.292 169 G HA3 0.189 4.150 3.960 0.001 0.000 0.292 169 G C -0.029 174.918 174.900 0.078 0.000 1.036 169 G CA -0.097 45.093 45.100 0.149 0.000 0.812 169 G HN 0.127 nan 8.290 nan 0.000 0.489 170 S N -0.603 115.114 115.700 0.029 0.000 2.606 170 S HA 0.365 4.836 4.470 0.001 0.000 0.257 170 S C -0.667 173.954 174.600 0.035 0.000 1.327 170 S CA -0.236 57.977 58.200 0.021 0.000 0.984 170 S CB 1.662 64.857 63.200 -0.009 0.000 0.941 170 S HN -0.031 nan 8.310 nan 0.000 0.576 171 D N 2.069 122.486 120.400 0.029 0.000 2.477 171 D HA 0.495 5.136 4.640 0.001 0.000 0.239 171 D C -1.682 174.631 176.300 0.021 0.000 1.102 171 D CA -0.906 53.112 54.000 0.029 0.000 0.901 171 D CB 0.564 41.383 40.800 0.031 0.000 1.026 171 D HN 0.498 nan 8.370 nan 0.000 0.515 172 P HA 0.470 nan 4.420 nan 0.000 0.279 172 P C -2.816 174.500 177.300 0.026 0.000 1.276 172 P CA -1.562 61.554 63.100 0.027 0.000 0.801 172 P CB 0.235 31.949 31.700 0.023 0.000 1.127 173 P HA 0.156 nan 4.420 nan 0.000 0.269 173 P C 0.132 177.443 177.300 0.020 0.000 1.215 173 P CA -0.016 63.107 63.100 0.037 0.000 0.780 173 P CB 0.215 31.957 31.700 0.071 0.000 0.898 174 I N 3.380 123.948 120.570 -0.003 0.000 2.845 174 I HA -0.038 4.133 4.170 0.001 0.000 0.296 174 I C -1.755 174.368 176.117 0.010 0.000 1.216 174 I CA -1.258 60.033 61.300 -0.014 0.000 1.438 174 I CB -0.320 37.645 38.000 -0.057 0.000 1.342 174 I HN 0.223 nan 8.210 nan 0.000 0.577 175 P HA -0.012 nan 4.420 nan 0.000 0.265 175 P C 0.659 177.976 177.300 0.028 0.000 1.193 175 P CA 0.178 63.289 63.100 0.019 0.000 0.765 175 P CB 0.478 32.185 31.700 0.011 0.000 0.823 176 T N 4.645 119.223 114.554 0.040 0.000 2.665 176 T HA -0.128 4.223 4.350 0.001 0.000 0.268 176 T C -0.845 173.878 174.700 0.038 0.000 1.035 176 T CA 2.151 64.281 62.100 0.050 0.000 1.151 176 T CB -1.682 67.216 68.868 0.049 0.000 0.862 176 T HN 0.527 nan 8.240 nan 0.000 0.438 177 P HA 0.016 nan 4.420 nan 0.000 0.220 177 P C 1.532 178.842 177.300 0.016 0.000 1.148 177 P CA 0.463 63.575 63.100 0.020 0.000 0.803 177 P CB -0.178 31.531 31.700 0.015 0.000 0.782 178 V N -0.608 119.313 119.914 0.012 0.000 2.307 178 V HA -0.192 3.929 4.120 0.001 0.000 0.245 178 V C 2.397 178.493 176.094 0.004 0.000 1.045 178 V CA 1.567 63.868 62.300 0.002 0.000 1.024 178 V CB -1.087 30.731 31.823 -0.008 0.000 0.651 178 V HN 0.070 nan 8.190 nan 0.000 0.449 179 L N 0.425 121.658 121.223 0.017 0.000 2.109 179 L HA -0.134 4.207 4.340 0.001 0.000 0.207 179 L C 2.843 179.745 176.870 0.053 0.000 1.086 179 L CA 1.940 56.800 54.840 0.034 0.000 0.760 179 L CB -1.064 41.044 42.059 0.081 0.000 0.910 179 L HN 0.588 nan 8.230 nan 0.000 0.437 180 T N -2.467 112.116 114.554 0.049 0.000 2.746 180 T HA -0.232 4.119 4.350 0.001 0.000 0.267 180 T C 1.913 176.630 174.700 0.029 0.000 1.039 180 T CA 1.246 63.372 62.100 0.042 0.000 1.142 180 T CB -0.158 68.731 68.868 0.034 0.000 0.866 180 T HN -0.018 nan 8.240 nan 0.000 0.444 181 K N 2.112 122.524 120.400 0.020 0.000 2.057 181 K HA 0.272 4.593 4.320 0.001 0.000 0.206 181 K C 2.451 179.057 176.600 0.010 0.000 1.050 181 K CA 1.429 57.723 56.287 0.013 0.000 0.935 181 K CB -1.088 31.416 32.500 0.007 0.000 0.715 181 K HN 0.454 nan 8.250 nan 0.000 0.439 182 A N -0.090 122.735 122.820 0.008 0.000 1.968 182 A HA 0.018 4.339 4.320 0.001 0.000 0.217 182 A C 1.951 179.541 177.584 0.010 0.000 1.169 182 A CA 1.219 53.256 52.037 0.000 0.000 0.638 182 A CB -0.324 18.666 19.000 -0.017 0.000 0.812 182 A HN 0.288 nan 8.150 nan 0.000 0.446 183 L N -2.494 118.746 121.223 0.029 0.000 2.616 183 L HA 0.197 4.538 4.340 0.001 0.000 0.229 183 L C 0.594 177.487 176.870 0.038 0.000 1.110 183 L CA -0.051 54.817 54.840 0.046 0.000 0.884 183 L CB 0.092 42.207 42.059 0.093 0.000 1.115 183 L HN 0.350 nan 8.230 nan 0.000 0.481 184 R N -0.383 120.134 120.500 0.029 0.000 3.651 184 R HA -0.137 4.204 4.340 0.001 0.000 0.292 184 R C -0.446 175.868 176.300 0.023 0.000 1.161 184 R CA 0.732 56.845 56.100 0.021 0.000 0.787 184 R CB -2.387 27.922 30.300 0.016 0.000 1.249 184 R HN 0.341 nan 8.270 nan 0.000 0.476 185 V N -2.953 116.979 119.914 0.030 0.000 3.074 185 V HA 0.589 4.710 4.120 0.001 0.000 0.314 185 V C 0.615 176.724 176.094 0.026 0.000 1.117 185 V CA -0.970 61.346 62.300 0.026 0.000 1.014 185 V CB 2.072 33.913 31.823 0.030 0.000 1.057 185 V HN 0.287 nan 8.190 nan 0.000 0.438 186 E N 1.766 121.977 120.200 0.019 0.000 2.392 186 E HA 0.492 4.842 4.350 0.001 0.000 0.256 186 E C 1.203 177.816 176.600 0.022 0.000 1.145 186 E CA -0.022 56.389 56.400 0.017 0.000 0.929 186 E CB 1.458 31.164 29.700 0.011 0.000 0.998 186 E HN 1.012 nan 8.360 nan 0.000 0.442 187 A N 2.564 125.397 122.820 0.021 0.000 1.917 187 A HA -0.197 4.124 4.320 0.001 0.000 0.219 187 A C 2.153 179.749 177.584 0.019 0.000 1.182 187 A CA 2.160 54.211 52.037 0.025 0.000 0.633 187 A CB -1.588 17.424 19.000 0.021 0.000 0.819 187 A HN 0.839 nan 8.150 nan 0.000 0.448 188 G N -0.689 108.117 108.800 0.010 0.000 2.440 188 G HA2 -0.142 3.819 3.960 0.001 0.000 0.218 188 G HA3 -0.142 3.819 3.960 0.001 0.000 0.218 188 G C 1.497 176.394 174.900 -0.005 0.000 1.154 188 G CA 1.343 46.444 45.100 0.002 0.000 0.767 188 G HN 0.369 nan 8.290 nan 0.000 0.552 189 V N 0.412 120.324 119.914 -0.004 0.000 2.307 189 V HA -0.145 3.975 4.120 0.001 0.000 0.245 189 V C 3.005 179.083 176.094 -0.027 0.000 1.045 189 V CA 1.389 63.678 62.300 -0.017 0.000 1.024 189 V CB -0.397 31.422 31.823 -0.006 0.000 0.651 189 V HN 0.246 nan 8.190 nan 0.000 0.449 190 V N -0.110 119.814 119.914 0.017 0.000 2.343 190 V HA -0.208 3.913 4.120 0.001 0.000 0.247 190 V C 2.635 178.744 176.094 0.026 0.000 1.051 190 V CA 1.819 64.152 62.300 0.055 0.000 1.036 190 V CB -0.648 31.242 31.823 0.112 0.000 0.654 190 V HN 0.541 nan 8.190 nan 0.000 0.451 191 E N -0.164 120.048 120.200 0.020 0.000 2.110 191 E HA -0.220 4.131 4.350 0.001 0.000 0.193 191 E C 2.100 178.692 176.600 -0.013 0.000 0.988 191 E CA 1.118 57.528 56.400 0.016 0.000 0.804 191 E CB -0.461 29.247 29.700 0.015 0.000 0.745 191 E HN 0.493 nan 8.360 nan 0.000 0.458 192 L N 0.743 121.942 121.223 -0.040 0.000 2.017 192 L HA -0.162 4.179 4.340 0.001 0.000 0.208 192 L C 2.311 179.116 176.870 -0.108 0.000 1.073 192 L CA 1.422 56.223 54.840 -0.065 0.000 0.745 192 L CB -0.545 41.473 42.059 -0.068 0.000 0.894 192 L HN 0.055 nan 8.230 nan 0.000 0.432 193 L N -0.588 120.515 121.223 -0.200 0.000 2.012 193 L HA -0.262 4.079 4.340 0.001 0.000 0.210 193 L C 2.610 179.392 176.870 -0.146 0.000 1.073 193 L CA 1.719 56.318 54.840 -0.401 0.000 0.748 193 L CB -0.639 40.756 42.059 -1.107 0.000 0.891 193 L HN 0.225 nan 8.230 nan 0.000 0.431 194 K N -0.169 120.224 120.400 -0.012 0.000 2.103 194 K HA -0.183 4.137 4.320 0.001 0.000 0.207 194 K C 2.314 178.989 176.600 0.126 0.000 1.048 194 K CA 1.738 58.125 56.287 0.167 0.000 0.930 194 K CB -0.311 32.280 32.500 0.153 0.000 0.716 194 K HN 0.421 nan 8.250 nan 0.000 0.444 195 S N 1.072 116.794 115.700 0.035 0.000 2.419 195 S HA -0.092 4.379 4.470 0.001 0.000 0.233 195 S C 1.640 176.212 174.600 -0.046 0.000 1.016 195 S CA 0.883 59.083 58.200 0.000 0.000 0.974 195 S CB -0.046 63.140 63.200 -0.023 0.000 0.786 195 S HN 0.112 nan 8.310 nan 0.000 0.492 196 K N 0.450 120.794 120.400 -0.093 0.000 2.296 196 K HA 0.173 4.494 4.320 0.001 0.000 0.200 196 K C 0.423 176.701 176.600 -0.536 0.000 1.048 196 K CA 0.634 56.728 56.287 -0.323 0.000 0.966 196 K CB -0.398 31.836 32.500 -0.444 0.000 0.754 196 K HN 0.608 nan 8.250 nan 0.000 0.466 197 F N -0.434 119.517 119.950 0.002 0.000 2.683 197 F HA 0.294 4.822 4.527 0.001 0.000 0.306 197 F C 1.599 177.420 175.800 0.034 0.000 1.102 197 F CA -0.365 57.655 58.000 0.033 0.000 1.244 197 F CB 0.144 39.202 39.000 0.097 0.000 1.029 197 F HN -0.158 nan 8.300 nan 0.000 0.545 198 A N 0.236 123.130 122.820 0.124 0.000 2.121 198 A HA 0.022 4.343 4.320 0.001 0.000 0.218 198 A C 2.389 180.010 177.584 0.060 0.000 1.154 198 A CA 1.534 53.624 52.037 0.089 0.000 0.679 198 A CB -1.050 17.980 19.000 0.050 0.000 0.795 198 A HN 0.387 nan 8.150 nan 0.000 0.458 199 G N -1.993 106.830 108.800 0.037 0.000 2.920 199 G HA2 0.351 4.311 3.960 0.001 0.000 0.208 199 G HA3 0.351 4.311 3.960 0.001 0.000 0.208 199 G C 1.176 176.100 174.900 0.039 0.000 1.159 199 G CA 0.503 45.616 45.100 0.021 0.000 0.784 199 G HN 1.552 nan 8.290 nan 0.000 0.535 200 G N -0.750 108.096 108.800 0.076 0.000 2.199 200 G HA2 -0.173 3.788 3.960 0.001 0.000 0.254 200 G HA3 -0.173 3.788 3.960 0.001 0.000 0.254 200 G C 0.547 175.498 174.900 0.085 0.000 0.982 200 G CA 0.966 46.114 45.100 0.080 0.000 0.632 200 G HN 1.730 nan 8.290 nan 0.000 0.529 201 S N 0.000 115.747 115.700 0.078 0.000 2.498 201 S HA 0.000 4.471 4.470 0.001 0.000 0.327 201 S CA 0.000 58.233 58.200 0.055 0.000 1.107 201 S CB 0.000 63.202 63.200 0.002 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517