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 2a0y_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANDEEVLA AGKQAAQKLE QFVSILMASI PL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.717 175.510 -1.321 0.000 1.280 3 N CA 0.000 52.188 53.050 -1.436 0.000 0.885 3 N CB 0.000 38.106 38.487 -0.635 0.000 1.341 4 G N 1.022 108.491 108.800 -2.219 0.000 2.712 4 G HA2 0.037 3.989 3.960 -0.013 0.000 0.212 4 G HA3 0.037 3.989 3.960 -0.013 0.000 0.212 4 G C -0.347 174.074 174.900 -0.798 0.000 1.142 4 G CA 0.739 45.112 45.100 -1.213 0.000 0.789 4 G HN 0.454 nan 8.290 nan 0.000 0.535 5 Y N 1.467 121.468 120.300 -0.498 0.000 2.320 5 Y HA 0.456 5.006 4.550 0.001 0.000 0.334 5 Y C 1.020 176.806 175.900 -0.190 0.000 1.055 5 Y CA -1.208 56.692 58.100 -0.333 0.000 1.143 5 Y CB 1.209 39.400 38.460 -0.448 0.000 1.193 5 Y HN -0.013 nan 8.280 nan 0.000 0.477 6 T N -1.222 113.353 114.554 0.034 0.000 2.927 6 T HA 0.125 4.467 4.350 -0.013 0.000 0.281 6 T C 0.802 175.645 174.700 0.239 0.000 0.998 6 T CA -0.525 61.648 62.100 0.122 0.000 1.019 6 T CB 0.656 69.572 68.868 0.079 0.000 1.061 6 T HN 0.650 nan 8.240 nan 0.000 0.518 7 Y N 1.151 121.597 120.300 0.243 0.000 2.193 7 Y HA -0.153 4.388 4.550 -0.015 0.000 0.285 7 Y C 2.436 178.496 175.900 0.267 0.000 1.166 7 Y CA 2.129 60.443 58.100 0.357 0.000 1.181 7 Y CB -0.375 38.177 38.460 0.153 0.000 0.976 7 Y HN 0.785 nan 8.280 nan 0.000 0.520 8 E N -0.184 120.106 120.200 0.150 0.000 2.118 8 E HA -0.232 4.110 4.350 -0.013 0.000 0.195 8 E C 1.724 178.319 176.600 -0.008 0.000 0.992 8 E CA 1.405 57.831 56.400 0.043 0.000 0.804 8 E CB -0.309 29.438 29.700 0.080 0.000 0.741 8 E HN 0.633 nan 8.360 nan 0.000 0.458 9 D N 0.405 120.793 120.400 -0.019 0.000 2.123 9 D HA -0.163 4.469 4.640 -0.013 0.000 0.196 9 D C 1.953 178.232 176.300 -0.036 0.000 0.992 9 D CA 1.169 55.140 54.000 -0.048 0.000 0.833 9 D CB -0.424 40.341 40.800 -0.058 0.000 0.954 9 D HN 0.287 nan 8.370 nan 0.000 0.455 10 Y N 1.048 121.379 120.300 0.051 0.000 2.181 10 Y HA -0.143 4.400 4.550 -0.012 0.000 0.288 10 Y C 2.499 178.336 175.900 -0.104 0.000 1.146 10 Y CA 0.915 58.985 58.100 -0.050 0.000 1.164 10 Y CB -0.430 38.006 38.460 -0.040 0.000 0.982 10 Y HN -0.153 nan 8.280 nan 0.000 0.515 11 K N 0.552 120.922 120.400 -0.050 0.000 2.009 11 K HA -0.154 4.158 4.320 -0.013 0.000 0.210 11 K C 1.695 178.312 176.600 0.029 0.000 1.049 11 K CA 1.708 57.947 56.287 -0.081 0.000 0.929 11 K CB -0.290 32.114 32.500 -0.160 0.000 0.714 11 K HN 0.177 nan 8.250 nan 0.000 0.440 12 N N -0.475 118.253 118.700 0.046 0.000 2.223 12 N HA -0.109 4.623 4.740 -0.013 0.000 0.185 12 N C 1.531 177.124 175.510 0.139 0.000 1.016 12 N CA 1.497 54.601 53.050 0.089 0.000 0.863 12 N CB -0.405 38.121 38.487 0.066 0.000 0.983 12 N HN 0.235 nan 8.380 nan 0.000 0.429 13 T N 0.742 115.379 114.554 0.138 0.000 2.812 13 T HA 0.046 4.388 4.350 -0.013 0.000 0.264 13 T C 1.978 176.807 174.700 0.215 0.000 1.042 13 T CA 1.116 63.329 62.100 0.188 0.000 1.140 13 T CB -0.170 68.865 68.868 0.277 0.000 0.870 13 T HN 0.312 nan 8.240 nan 0.000 0.445 14 A N 1.785 124.696 122.820 0.152 0.000 1.855 14 A HA -0.119 4.193 4.320 -0.013 0.000 0.215 14 A C 2.160 179.829 177.584 0.143 0.000 1.191 14 A CA 1.602 53.724 52.037 0.141 0.000 0.613 14 A CB -0.634 18.420 19.000 0.089 0.000 0.829 14 A HN 0.535 nan 8.150 nan 0.000 0.442 15 E N -1.718 118.560 120.200 0.129 0.000 2.118 15 E HA -0.260 4.082 4.350 -0.013 0.000 0.195 15 E C 1.726 178.419 176.600 0.155 0.000 0.992 15 E CA 1.334 57.804 56.400 0.116 0.000 0.804 15 E CB -0.239 29.523 29.700 0.104 0.000 0.741 15 E HN 0.837 nan 8.360 nan 0.000 0.458 16 W N 1.262 122.571 121.300 0.014 0.000 2.355 16 W HA -0.160 4.494 4.660 -0.009 0.000 0.309 16 W C 1.765 178.260 176.519 -0.040 0.000 1.206 16 W CA 1.329 58.666 57.345 -0.014 0.000 1.284 16 W CB -0.258 29.134 29.460 -0.112 0.000 1.145 16 W HN -0.042 nan 8.180 nan 0.000 0.502 17 L N 0.048 121.363 121.223 0.154 0.000 2.017 17 L HA -0.259 4.073 4.340 -0.013 0.000 0.208 17 L C 2.563 179.345 176.870 -0.147 0.000 1.073 17 L CA 1.312 56.082 54.840 -0.117 0.000 0.745 17 L CB -1.152 40.941 42.059 0.056 0.000 0.894 17 L HN 0.023 nan 8.230 nan 0.000 0.432 18 L N -0.294 120.913 121.223 -0.026 0.000 2.129 18 L HA -0.215 4.117 4.340 -0.013 0.000 0.212 18 L C 2.406 179.234 176.870 -0.070 0.000 1.087 18 L CA 1.629 56.451 54.840 -0.030 0.000 0.757 18 L CB -0.516 41.554 42.059 0.017 0.000 0.896 18 L HN 0.435 nan 8.230 nan 0.000 0.434 19 S N -3.333 112.321 115.700 -0.076 0.000 2.577 19 S HA 0.015 4.477 4.470 -0.013 0.000 0.219 19 S C 0.987 175.429 174.600 -0.264 0.000 0.962 19 S CA -0.244 57.880 58.200 -0.126 0.000 0.921 19 S CB -0.124 63.022 63.200 -0.090 0.000 0.789 19 S HN 0.437 nan 8.310 nan 0.000 0.497 20 H N 0.369 119.218 119.070 -0.369 0.000 2.893 20 H HA 0.457 5.005 4.556 -0.012 0.000 0.270 20 H C -0.053 175.210 175.328 -0.108 0.000 1.095 20 H CA 0.218 56.063 56.048 -0.338 0.000 1.186 20 H CB 1.249 30.593 29.762 -0.696 0.000 1.562 20 H HN 0.385 nan 8.280 nan 0.000 0.536 21 T N -0.631 113.873 114.554 -0.083 0.000 2.923 21 T HA 0.186 4.528 4.350 -0.013 0.000 0.311 21 T C 0.252 174.859 174.700 -0.154 0.000 1.183 21 T CA -0.683 61.353 62.100 -0.106 0.000 1.020 21 T CB 1.106 69.846 68.868 -0.213 0.000 1.165 21 T HN -0.089 nan 8.240 nan 0.000 0.482 22 K N 1.439 121.713 120.400 -0.210 0.000 2.361 22 K HA 0.089 4.401 4.320 -0.013 0.000 0.196 22 K C 0.640 177.127 176.600 -0.188 0.000 1.039 22 K CA 0.322 56.487 56.287 -0.203 0.000 1.001 22 K CB -0.067 32.295 32.500 -0.231 0.000 0.795 22 K HN 0.611 nan 8.250 nan 0.000 0.495 23 H N 1.537 120.557 119.070 -0.083 0.000 2.790 23 H HA 0.104 4.652 4.556 -0.014 0.000 0.358 23 H C 0.277 175.594 175.328 -0.017 0.000 1.103 23 H CA 0.530 56.541 56.048 -0.061 0.000 1.426 23 H CB 0.652 30.384 29.762 -0.051 0.000 1.424 23 H HN -0.228 nan 8.280 nan 0.000 0.599 24 R N 3.206 123.793 120.500 0.145 0.000 2.607 24 R HA 0.222 4.554 4.340 -0.013 0.000 0.278 24 R C -2.590 173.762 176.300 0.086 0.000 1.637 24 R CA -1.734 54.433 56.100 0.112 0.000 1.325 24 R CB 1.274 31.617 30.300 0.072 0.000 1.211 24 R HN 0.542 nan 8.270 nan 0.000 0.565 25 P HA 0.080 nan 4.420 nan 0.000 0.271 25 P C -0.070 177.218 177.300 -0.019 0.000 1.218 25 P CA -0.096 62.998 63.100 -0.010 0.000 0.780 25 P CB 1.588 33.241 31.700 -0.078 0.000 0.901 26 Q N 1.279 121.054 119.800 -0.042 0.000 2.471 26 Q HA 0.138 4.470 4.340 -0.013 0.000 0.241 26 Q C -0.358 175.614 176.000 -0.046 0.000 0.886 26 Q CA 0.435 56.226 55.803 -0.020 0.000 0.953 26 Q CB 0.708 29.449 28.738 0.004 0.000 1.108 26 Q HN 0.302 nan 8.270 nan 0.000 0.575 27 V N 1.738 121.601 119.914 -0.086 0.000 2.495 27 V HA 0.686 4.798 4.120 -0.013 0.000 0.298 27 V C -0.584 175.381 176.094 -0.215 0.000 1.031 27 V CA -0.695 61.542 62.300 -0.105 0.000 0.871 27 V CB 1.341 33.123 31.823 -0.067 0.000 0.988 27 V HN 0.287 nan 8.190 nan 0.000 0.432 28 A N 6.131 128.800 122.820 -0.253 0.000 2.304 28 A HA 0.890 5.202 4.320 -0.013 0.000 0.323 28 A C -0.670 176.757 177.584 -0.260 0.000 1.195 28 A CA -0.462 51.300 52.037 -0.457 0.000 0.826 28 A CB 0.489 19.079 19.000 -0.683 0.000 1.184 28 A HN 0.785 nan 8.150 nan 0.000 0.496 29 I N 3.177 123.593 120.570 -0.257 0.000 2.418 29 I HA 0.336 4.498 4.170 -0.013 0.000 0.287 29 I C -0.743 175.308 176.117 -0.111 0.000 1.008 29 I CA -0.254 60.963 61.300 -0.138 0.000 1.104 29 I CB 1.774 39.715 38.000 -0.099 0.000 1.264 29 I HN 0.503 nan 8.210 nan 0.000 0.438 30 I N 5.575 126.093 120.570 -0.086 0.000 2.307 30 I HA 0.253 4.415 4.170 -0.013 0.000 0.289 30 I C -0.332 175.724 176.117 -0.101 0.000 1.021 30 I CA -0.431 60.826 61.300 -0.072 0.000 1.224 30 I CB 1.014 38.971 38.000 -0.073 0.000 1.376 30 I HN 0.564 nan 8.210 nan 0.000 0.470 31 C N 5.936 125.194 119.300 -0.070 0.000 2.482 31 C HA 0.456 4.907 4.460 -0.013 0.000 0.378 31 C C 1.404 176.360 174.990 -0.056 0.000 1.284 31 C CA -0.626 58.355 59.018 -0.060 0.000 1.826 31 C CB -0.419 27.306 27.740 -0.025 0.000 2.473 31 C HN 0.945 nan 8.230 nan 0.000 0.562 32 G N 2.053 110.811 108.800 -0.071 0.000 2.489 32 G HA2 0.331 4.283 3.960 -0.013 0.000 0.271 32 G HA3 0.331 4.283 3.960 -0.013 0.000 0.271 32 G C 0.123 175.042 174.900 0.032 0.000 1.427 32 G CA -0.234 44.850 45.100 -0.027 0.000 1.057 32 G HN 0.780 nan 8.290 nan 0.000 0.532 33 S N -0.763 114.981 115.700 0.073 0.000 2.516 33 S HA 0.406 4.868 4.470 -0.013 0.000 0.282 33 S C 1.276 175.917 174.600 0.069 0.000 1.286 33 S CA 0.845 59.097 58.200 0.087 0.000 1.066 33 S CB -0.252 63.012 63.200 0.107 0.000 0.884 33 S HN 2.171 nan 8.310 nan 0.000 0.491 34 G N 4.015 112.853 108.800 0.063 0.000 2.295 34 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.287 34 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.287 34 G C 0.236 175.173 174.900 0.063 0.000 1.055 34 G CA 0.635 45.771 45.100 0.059 0.000 0.922 34 G HN 0.915 nan 8.290 nan 0.000 0.503 35 L N -1.572 119.684 121.223 0.055 0.000 3.360 35 L HA 0.306 4.638 4.340 -0.013 0.000 0.303 35 L C 2.362 179.260 176.870 0.046 0.000 1.218 35 L CA 0.240 55.117 54.840 0.062 0.000 1.059 35 L CB -0.097 41.994 42.059 0.054 0.000 1.468 35 L HN 0.210 nan 8.230 nan 0.000 0.614 36 G N 0.858 109.678 108.800 0.033 0.000 2.501 36 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.220 36 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.220 36 G C 1.490 176.403 174.900 0.022 0.000 1.114 36 G CA 0.871 45.983 45.100 0.019 0.000 0.757 36 G HN 0.457 nan 8.290 nan 0.000 0.559 37 G N 1.247 110.068 108.800 0.035 0.000 2.462 37 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.220 37 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.220 37 G C 1.676 176.598 174.900 0.036 0.000 1.121 37 G CA 0.707 45.828 45.100 0.036 0.000 0.758 37 G HN 0.483 nan 8.290 nan 0.000 0.559 38 L N 0.424 121.673 121.223 0.043 0.000 2.270 38 L HA -0.135 4.197 4.340 -0.013 0.000 0.217 38 L C 2.877 179.759 176.870 0.020 0.000 1.107 38 L CA 1.378 56.244 54.840 0.042 0.000 0.772 38 L CB -0.793 41.294 42.059 0.046 0.000 0.902 38 L HN 0.260 nan 8.230 nan 0.000 0.439 39 T N -0.928 113.631 114.554 0.009 0.000 2.995 39 T HA -0.140 4.202 4.350 -0.013 0.000 0.269 39 T C 1.470 176.173 174.700 0.006 0.000 1.091 39 T CA 1.227 63.325 62.100 -0.003 0.000 1.128 39 T CB -0.173 68.689 68.868 -0.010 0.000 0.891 39 T HN 0.389 nan 8.240 nan 0.000 0.492 40 D N 1.258 121.668 120.400 0.016 0.000 2.144 40 D HA -0.043 4.589 4.640 -0.013 0.000 0.200 40 D C 1.911 178.226 176.300 0.025 0.000 0.978 40 D CA 0.942 54.954 54.000 0.020 0.000 0.833 40 D CB -0.089 40.725 40.800 0.023 0.000 0.961 40 D HN 0.492 nan 8.370 nan 0.000 0.470 41 K N 0.391 120.809 120.400 0.029 0.000 2.555 41 K HA 0.070 4.382 4.320 -0.013 0.000 0.193 41 K C 0.783 177.408 176.600 0.041 0.000 1.032 41 K CA 0.043 56.351 56.287 0.036 0.000 1.004 41 K CB 0.237 32.761 32.500 0.040 0.000 0.804 41 K HN 0.141 nan 8.250 nan 0.000 0.496 42 L N 1.873 123.116 121.223 0.033 0.000 2.417 42 L HA 0.081 4.413 4.340 -0.013 0.000 0.268 42 L C 0.743 177.655 176.870 0.071 0.000 1.158 42 L CA -0.337 54.528 54.840 0.042 0.000 0.819 42 L CB 0.838 42.895 42.059 -0.004 0.000 1.112 42 L HN 0.108 nan 8.230 nan 0.000 0.458 43 T N -0.811 113.820 114.554 0.130 0.000 2.888 43 T HA 0.321 4.663 4.350 -0.013 0.000 0.284 43 T C -0.064 174.774 174.700 0.230 0.000 1.017 43 T CA -0.666 61.525 62.100 0.151 0.000 1.022 43 T CB 1.709 70.662 68.868 0.141 0.000 1.013 43 T HN 0.660 nan 8.240 nan 0.000 0.465 44 Q N -0.392 119.525 119.800 0.195 0.000 2.478 44 Q HA -0.171 4.161 4.340 -0.013 0.000 0.286 44 Q C 0.116 176.247 176.000 0.219 0.000 1.299 44 Q CA 0.459 56.416 55.803 0.257 0.000 0.826 44 Q CB -1.922 27.090 28.738 0.457 0.000 1.199 44 Q HN 1.135 nan 8.270 nan 0.000 0.451 45 A N 1.255 124.138 122.820 0.106 0.000 2.491 45 A HA 0.272 4.584 4.320 -0.013 0.000 0.261 45 A C 0.169 177.784 177.584 0.051 0.000 1.101 45 A CA 0.269 52.328 52.037 0.038 0.000 0.772 45 A CB 0.506 19.519 19.000 0.022 0.000 1.043 45 A HN 0.360 nan 8.150 nan 0.000 0.501 46 Q N 2.702 122.530 119.800 0.048 0.000 2.333 46 Q HA 0.594 4.926 4.340 -0.013 0.000 0.268 46 Q C -1.240 174.758 176.000 -0.003 0.000 1.007 46 Q CA -0.393 55.416 55.803 0.010 0.000 0.810 46 Q CB 0.978 29.752 28.738 0.061 0.000 1.264 46 Q HN 0.754 nan 8.270 nan 0.000 0.452 47 I N 3.335 123.839 120.570 -0.109 0.000 2.437 47 I HA 0.411 4.573 4.170 -0.013 0.000 0.298 47 I C -0.840 175.158 176.117 -0.199 0.000 0.984 47 I CA -0.652 60.616 61.300 -0.053 0.000 1.214 47 I CB 0.960 38.938 38.000 -0.036 0.000 1.365 47 I HN 0.540 nan 8.210 nan 0.000 0.469 48 F N 2.807 122.835 119.950 0.130 0.000 2.539 48 F HA 0.315 4.834 4.527 -0.013 0.000 0.318 48 F C -0.032 175.804 175.800 0.060 0.000 1.135 48 F CA -0.880 57.204 58.000 0.140 0.000 0.915 48 F CB 1.453 40.592 39.000 0.233 0.000 1.176 48 F HN 0.355 nan 8.300 nan 0.000 0.440 49 D N 2.824 123.363 120.400 0.230 0.000 2.350 49 D HA 0.013 4.645 4.640 -0.013 0.000 0.249 49 D C 0.873 177.266 176.300 0.154 0.000 1.119 49 D CA 0.112 54.170 54.000 0.096 0.000 0.886 49 D CB 1.000 41.853 40.800 0.089 0.000 1.195 49 D HN 0.434 nan 8.370 nan 0.000 0.437 50 Y N 1.484 121.817 120.300 0.056 0.000 2.114 50 Y HA -0.282 4.261 4.550 -0.012 0.000 0.282 50 Y C 2.713 178.627 175.900 0.023 0.000 1.165 50 Y CA 1.201 59.294 58.100 -0.013 0.000 1.148 50 Y CB -1.257 37.372 38.460 0.281 0.000 0.972 50 Y HN 0.408 nan 8.280 nan 0.000 0.504 51 S N 0.399 116.252 115.700 0.255 0.000 2.420 51 S HA -0.263 4.199 4.470 -0.013 0.000 0.237 51 S C 1.498 176.135 174.600 0.062 0.000 1.023 51 S CA 1.597 59.891 58.200 0.156 0.000 0.991 51 S CB -0.718 62.565 63.200 0.137 0.000 0.792 51 S HN 0.790 nan 8.310 nan 0.000 0.488 52 E N 0.650 120.882 120.200 0.054 0.000 2.474 52 E HA 0.213 4.555 4.350 -0.013 0.000 0.194 52 E C 0.246 176.665 176.600 -0.301 0.000 1.041 52 E CA -0.158 56.234 56.400 -0.013 0.000 0.874 52 E CB -0.244 29.556 29.700 0.166 0.000 0.914 52 E HN 0.567 nan 8.360 nan 0.000 0.498 53 I N 3.122 123.504 120.570 -0.314 0.000 2.371 53 I HA 0.207 4.369 4.170 -0.013 0.000 0.290 53 I C -2.213 173.655 176.117 -0.415 0.000 1.028 53 I CA -2.626 58.315 61.300 -0.597 0.000 1.345 53 I CB 0.758 38.439 38.000 -0.532 0.000 1.407 53 I HN -0.212 nan 8.210 nan 0.000 0.501 54 P HA 0.034 nan 4.420 nan 0.000 0.264 54 P C -0.165 177.092 177.300 -0.072 0.000 1.193 54 P CA 0.488 63.379 63.100 -0.349 0.000 0.763 54 P CB 0.184 31.613 31.700 -0.453 0.000 0.810 55 N N -1.211 117.441 118.700 -0.080 0.000 2.936 55 N HA -0.228 4.504 4.740 -0.013 0.000 0.236 55 N C -0.285 175.026 175.510 -0.330 0.000 0.930 55 N CA 0.098 53.052 53.050 -0.161 0.000 0.966 55 N CB -1.613 36.745 38.487 -0.215 0.000 1.090 55 N HN 0.299 nan 8.380 nan 0.000 0.592 56 F N 1.687 121.501 119.950 -0.228 0.000 2.471 56 F HA 0.261 4.780 4.527 -0.012 0.000 0.353 56 F C -1.571 174.081 175.800 -0.247 0.000 1.113 56 F CA -1.737 56.162 58.000 -0.169 0.000 1.262 56 F CB 0.355 39.360 39.000 0.009 0.000 1.146 56 F HN -0.206 nan 8.300 nan 0.000 0.578 57 P HA 0.013 nan 4.420 nan 0.000 0.266 57 P C -0.499 176.686 177.300 -0.192 0.000 1.215 57 P CA -0.098 62.670 63.100 -0.554 0.000 0.763 57 P CB 0.342 31.130 31.700 -1.522 0.000 0.806 58 R N 3.277 123.775 120.500 -0.004 0.000 2.357 58 R HA 0.051 4.383 4.340 -0.013 0.000 0.330 58 R C 0.142 176.589 176.300 0.244 0.000 1.102 58 R CA 0.208 56.395 56.100 0.145 0.000 0.974 58 R CB -0.558 29.801 30.300 0.098 0.000 1.002 58 R HN 0.342 nan 8.270 nan 0.000 0.463 59 S N 3.529 119.467 115.700 0.397 0.000 2.945 59 S HA -0.081 4.381 4.470 -0.013 0.000 0.344 59 S C 1.610 176.391 174.600 0.303 0.000 1.066 59 S CA 0.412 58.906 58.200 0.488 0.000 1.721 59 S CB -0.229 63.291 63.200 0.532 0.000 1.330 59 S HN 0.703 nan 8.310 nan 0.000 0.623 60 T N 2.772 117.465 114.554 0.232 0.000 2.217 60 T HA -0.244 4.098 4.350 -0.013 0.000 0.206 60 T C 1.336 176.036 174.700 0.000 0.000 1.634 60 T CA 2.228 64.383 62.100 0.093 0.000 1.183 60 T CB -0.907 67.949 68.868 -0.019 0.000 0.861 60 T HN 1.313 nan 8.240 nan 0.000 0.392 61 V N -2.033 117.818 119.914 -0.104 0.000 3.047 61 V HA 0.412 4.524 4.120 -0.013 0.000 0.374 61 V C -1.698 174.255 176.094 -0.234 0.000 1.399 61 V CA -0.671 61.421 62.300 -0.348 0.000 1.251 61 V CB 0.296 32.016 31.823 -0.172 0.000 1.228 61 V HN 0.510 nan 8.190 nan 0.000 0.589 62 P HA 0.283 nan 4.420 nan 0.000 0.237 62 P C 1.115 178.395 177.300 -0.033 0.000 1.178 62 P CA 1.635 64.731 63.100 -0.006 0.000 0.766 62 P CB 0.480 32.240 31.700 0.101 0.000 0.876 63 G N -1.264 107.456 108.800 -0.132 0.000 3.288 63 G HA2 -0.104 3.848 3.960 -0.013 0.000 0.219 63 G HA3 -0.104 3.848 3.960 -0.013 0.000 0.219 63 G C 0.288 175.220 174.900 0.054 0.000 0.944 63 G CA -0.013 45.067 45.100 -0.033 0.000 0.854 63 G HN 0.223 nan 8.290 nan 0.000 0.632 64 H N -1.151 117.972 119.070 0.089 0.000 3.395 64 H HA -0.209 4.339 4.556 -0.014 0.000 0.222 64 H C 1.167 176.534 175.328 0.065 0.000 1.099 64 H CA 1.391 57.492 56.048 0.089 0.000 1.182 64 H CB -1.773 28.030 29.762 0.068 0.000 1.188 64 H HN 1.514 nan 8.280 nan 0.000 0.317 65 A N 1.315 124.205 122.820 0.116 0.000 2.391 65 A HA 0.590 4.902 4.320 -0.013 0.000 0.316 65 A C 1.000 178.561 177.584 -0.039 0.000 1.381 65 A CA 0.515 52.574 52.037 0.036 0.000 0.998 65 A CB 0.484 19.499 19.000 0.025 0.000 1.147 65 A HN 0.529 nan 8.150 nan 0.000 0.545 66 G N 3.216 111.909 108.800 -0.179 0.000 2.575 66 G HA2 0.573 4.525 3.960 -0.013 0.000 0.279 66 G HA3 0.573 4.525 3.960 -0.013 0.000 0.279 66 G C -0.709 173.414 174.900 -1.295 0.000 1.460 66 G CA -0.783 43.936 45.100 -0.635 0.000 1.214 66 G HN 1.017 nan 8.290 nan 0.000 0.582 67 R N 1.109 120.875 120.500 -1.224 0.000 2.740 67 R HA 0.751 5.083 4.340 -0.013 0.000 0.273 67 R C -1.916 174.250 176.300 -0.223 0.000 0.998 67 R CA -1.137 54.562 56.100 -0.668 0.000 0.900 67 R CB 1.964 32.128 30.300 -0.227 0.000 1.223 67 R HN 0.288 nan 8.270 nan 0.000 0.466 68 L N 2.142 123.447 121.223 0.136 0.000 2.277 68 L HA 0.361 4.693 4.340 -0.013 0.000 0.284 68 L C -1.101 175.910 176.870 0.234 0.000 1.028 68 L CA -0.601 54.395 54.840 0.259 0.000 0.835 68 L CB 1.848 44.122 42.059 0.359 0.000 1.215 68 L HN 0.529 nan 8.230 nan 0.000 0.425 69 V N 5.862 125.807 119.914 0.053 0.000 2.350 69 V HA 0.390 4.502 4.120 -0.013 0.000 0.276 69 V C -0.068 175.986 176.094 -0.068 0.000 1.028 69 V CA -0.467 61.866 62.300 0.055 0.000 0.860 69 V CB 0.725 32.542 31.823 -0.010 0.000 0.990 69 V HN 0.396 nan 8.190 nan 0.000 0.453 70 F N 2.740 122.635 119.950 -0.091 0.000 2.399 70 F HA 0.912 5.431 4.527 -0.014 0.000 0.328 70 F C 0.944 176.432 175.800 -0.521 0.000 1.084 70 F CA 0.310 58.140 58.000 -0.283 0.000 1.053 70 F CB 1.942 40.796 39.000 -0.244 0.000 1.209 70 F HN 0.723 nan 8.300 nan 0.000 0.502 71 G N 0.555 109.039 108.800 -0.527 0.000 2.333 71 G HA2 0.336 4.288 3.960 -0.013 0.000 0.288 71 G HA3 0.336 4.288 3.960 -0.013 0.000 0.288 71 G C -2.241 172.359 174.900 -0.501 0.000 1.286 71 G CA -1.052 43.732 45.100 -0.526 0.000 0.865 71 G HN 0.289 nan 8.290 nan 0.000 0.506 72 F N -0.110 119.819 119.950 -0.034 0.000 2.458 72 F HA 0.710 5.230 4.527 -0.012 0.000 0.336 72 F C -0.051 175.745 175.800 -0.007 0.000 1.114 72 F CA -0.741 57.260 58.000 0.002 0.000 0.987 72 F CB 2.191 41.214 39.000 0.038 0.000 1.130 72 F HN 0.352 nan 8.300 nan 0.000 0.458 73 L N 4.660 125.973 121.223 0.149 0.000 2.345 73 L HA 0.448 4.780 4.340 -0.013 0.000 0.274 73 L C 0.032 176.956 176.870 0.090 0.000 0.999 73 L CA -0.530 54.361 54.840 0.086 0.000 0.849 73 L CB 0.632 42.708 42.059 0.029 0.000 1.220 73 L HN 0.679 nan 8.230 nan 0.000 0.422 74 N N 4.244 122.993 118.700 0.082 0.000 2.705 74 N HA -0.188 4.544 4.740 -0.013 0.000 0.255 74 N C 0.960 176.508 175.510 0.064 0.000 1.008 74 N CA 1.725 54.809 53.050 0.057 0.000 0.742 74 N CB -0.839 37.671 38.487 0.038 0.000 0.906 74 N HN 1.276 nan 8.380 nan 0.000 0.541 75 G N -1.331 107.524 108.800 0.092 0.000 2.317 75 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.227 75 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.227 75 G C 0.151 175.161 174.900 0.184 0.000 1.042 75 G CA 0.377 45.532 45.100 0.092 0.000 0.623 75 G HN 0.617 nan 8.290 nan 0.000 0.509 76 R N 1.072 121.677 120.500 0.175 0.000 2.428 76 R HA 0.752 5.084 4.340 -0.013 0.000 0.294 76 R C 0.490 176.884 176.300 0.156 0.000 1.000 76 R CA 0.313 56.510 56.100 0.161 0.000 0.960 76 R CB 1.301 31.638 30.300 0.062 0.000 1.076 76 R HN 0.733 nan 8.270 nan 0.000 0.475 77 A N 2.669 125.534 122.820 0.074 0.000 2.410 77 A HA 0.285 4.597 4.320 -0.013 0.000 0.292 77 A C -0.295 177.175 177.584 -0.189 0.000 1.232 77 A CA -0.323 51.586 52.037 -0.214 0.000 0.893 77 A CB -0.363 18.558 19.000 -0.132 0.000 1.131 77 A HN 0.705 nan 8.150 nan 0.000 0.530 78 C N 1.235 120.384 119.300 -0.252 0.000 2.399 78 C HA 0.762 5.214 4.460 -0.013 0.000 0.348 78 C C 0.266 175.040 174.990 -0.359 0.000 1.183 78 C CA -0.537 58.333 59.018 -0.247 0.000 2.023 78 C CB 1.476 29.107 27.740 -0.181 0.000 2.361 78 C HN 0.738 nan 8.230 nan 0.000 0.521 79 V N 3.884 123.513 119.914 -0.475 0.000 2.569 79 V HA 0.591 4.703 4.120 -0.013 0.000 0.301 79 V C -0.860 174.891 176.094 -0.572 0.000 1.044 79 V CA -0.223 61.617 62.300 -0.766 0.000 0.874 79 V CB 1.326 32.490 31.823 -1.099 0.000 1.002 79 V HN 0.937 nan 8.190 nan 0.000 0.424 80 M N 6.957 126.318 119.600 -0.398 0.000 2.436 80 M HA 0.586 5.058 4.480 -0.013 0.000 0.331 80 M C -0.628 175.618 176.300 -0.091 0.000 1.135 80 M CA -0.465 54.703 55.300 -0.220 0.000 0.987 80 M CB 2.359 34.878 32.600 -0.135 0.000 1.687 80 M HN 0.439 nan 8.290 nan 0.000 0.445 81 M N 2.442 122.040 119.600 -0.004 0.000 2.061 81 M HA 0.258 4.730 4.480 -0.013 0.000 0.346 81 M C -0.615 175.723 176.300 0.064 0.000 1.112 81 M CA -0.173 55.214 55.300 0.145 0.000 1.021 81 M CB 1.150 33.856 32.600 0.177 0.000 1.530 81 M HN 0.574 nan 8.290 nan 0.000 0.437 82 Q N 2.737 122.558 119.800 0.036 0.000 2.430 82 Q HA 0.492 4.824 4.340 -0.013 0.000 0.245 82 Q C -0.381 175.594 176.000 -0.041 0.000 1.021 82 Q CA -0.161 55.627 55.803 -0.026 0.000 0.867 82 Q CB 1.279 29.982 28.738 -0.059 0.000 1.210 82 Q HN 0.989 nan 8.270 nan 0.000 0.487 83 G N 3.170 111.965 108.800 -0.010 0.000 3.434 83 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.686 83 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.686 83 G C -0.947 173.895 174.900 -0.096 0.000 1.099 83 G CA -0.653 44.443 45.100 -0.007 0.000 0.931 83 G HN 0.673 nan 8.290 nan 0.000 0.520 84 R N 0.839 121.208 120.500 -0.218 0.000 2.873 84 R HA 0.899 5.231 4.340 -0.013 0.000 0.264 84 R C -0.685 175.231 176.300 -0.640 0.000 1.026 84 R CA -1.130 54.660 56.100 -0.517 0.000 1.002 84 R CB 1.001 31.060 30.300 -0.402 0.000 1.174 84 R HN 0.249 nan 8.270 nan 0.000 0.488 85 F N 0.566 120.273 119.950 -0.404 0.000 2.404 85 F HA 0.363 4.886 4.527 -0.006 0.000 0.345 85 F C 0.162 175.638 175.800 -0.541 0.000 1.110 85 F CA -0.549 57.168 58.000 -0.472 0.000 1.130 85 F CB 0.888 39.435 39.000 -0.755 0.000 1.129 85 F HN 0.462 nan 8.300 nan 0.000 0.500 86 H N 1.919 120.942 119.070 -0.078 0.000 2.573 86 H HA 0.321 4.868 4.556 -0.015 0.000 0.351 86 H C 0.983 176.143 175.328 -0.280 0.000 1.163 86 H CA -0.849 54.979 56.048 -0.367 0.000 1.205 86 H CB 1.695 30.788 29.762 -1.114 0.000 1.605 86 H HN 0.749 nan 8.280 nan 0.000 0.525 87 M N 1.663 121.196 119.600 -0.112 0.000 2.117 87 M HA -0.175 4.297 4.480 -0.013 0.000 0.262 87 M C 1.308 177.580 176.300 -0.047 0.000 1.065 87 M CA 1.638 56.907 55.300 -0.052 0.000 1.114 87 M CB -0.078 32.512 32.600 -0.017 0.000 1.361 87 M HN 0.835 nan 8.290 nan 0.000 0.408 88 Y N -0.034 120.307 120.300 0.069 0.000 2.465 88 Y HA -0.077 4.465 4.550 -0.013 0.000 0.289 88 Y C 1.375 177.261 175.900 -0.024 0.000 1.150 88 Y CA 1.258 59.356 58.100 -0.002 0.000 1.293 88 Y CB -1.615 36.818 38.460 -0.045 0.000 0.977 88 Y HN 0.401 nan 8.280 nan 0.000 0.556 89 E N 0.202 120.375 120.200 -0.045 0.000 2.482 89 E HA 0.161 4.503 4.350 -0.013 0.000 0.196 89 E C 1.660 178.112 176.600 -0.247 0.000 1.047 89 E CA 0.561 56.936 56.400 -0.041 0.000 0.869 89 E CB -0.154 29.526 29.700 -0.033 0.000 0.836 89 E HN 0.752 nan 8.360 nan 0.000 0.520 90 G N 0.490 109.165 108.800 -0.208 0.000 2.211 90 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.201 90 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.201 90 G C -0.271 174.446 174.900 -0.305 0.000 0.997 90 G CA -0.508 44.440 45.100 -0.254 0.000 0.652 90 G HN 0.160 nan 8.290 nan 0.000 0.500 91 Y N 2.819 122.988 120.300 -0.218 0.000 2.442 91 Y HA 0.431 4.972 4.550 -0.014 0.000 0.330 91 Y C -1.225 174.444 175.900 -0.386 0.000 1.129 91 Y CA -1.675 56.220 58.100 -0.342 0.000 1.365 91 Y CB 0.502 38.752 38.460 -0.350 0.000 1.233 91 Y HN 0.049 nan 8.280 nan 0.000 0.529 92 P HA 0.076 nan 4.420 nan 0.000 0.274 92 P C 0.539 177.538 177.300 -0.501 0.000 1.237 92 P CA -0.226 62.571 63.100 -0.505 0.000 0.793 92 P CB 1.197 32.383 31.700 -0.856 0.000 0.977 93 L N 0.374 121.443 121.223 -0.258 0.000 2.265 93 L HA -0.100 4.232 4.340 -0.013 0.000 0.215 93 L C 2.237 179.072 176.870 -0.059 0.000 1.117 93 L CA 1.121 55.883 54.840 -0.131 0.000 0.782 93 L CB -0.729 41.311 42.059 -0.031 0.000 0.914 93 L HN 0.597 nan 8.230 nan 0.000 0.441 94 W N -0.459 120.843 121.300 0.004 0.000 2.937 94 W HA 0.026 4.663 4.660 -0.037 0.000 0.245 94 W C 1.539 178.142 176.519 0.139 0.000 1.306 94 W CA -0.059 57.326 57.345 0.067 0.000 1.470 94 W CB -0.526 28.989 29.460 0.091 0.000 1.132 94 W HN 0.133 nan 8.180 nan 0.000 0.675 95 K N 0.767 121.020 120.400 -0.245 0.000 2.190 95 K HA 0.001 4.313 4.320 -0.013 0.000 0.202 95 K C 2.150 178.567 176.600 -0.305 0.000 1.045 95 K CA 0.584 56.706 56.287 -0.275 0.000 0.976 95 K CB -0.151 31.961 32.500 -0.647 0.000 0.849 95 K HN -0.135 nan 8.250 nan 0.000 0.468 96 V N 1.927 121.658 119.914 -0.305 0.000 2.380 96 V HA -0.250 3.862 4.120 -0.013 0.000 0.251 96 V C 2.187 178.208 176.094 -0.121 0.000 1.063 96 V CA 2.465 64.646 62.300 -0.199 0.000 1.055 96 V CB -0.741 30.986 31.823 -0.159 0.000 0.657 96 V HN 0.555 nan 8.190 nan 0.000 0.455 97 T N -3.658 110.832 114.554 -0.106 0.000 3.105 97 T HA 0.063 4.405 4.350 -0.013 0.000 0.253 97 T C 1.429 176.024 174.700 -0.176 0.000 1.047 97 T CA 0.013 62.029 62.100 -0.141 0.000 0.944 97 T CB -0.301 68.496 68.868 -0.118 0.000 1.016 97 T HN 0.323 nan 8.240 nan 0.000 0.544 98 F N 3.795 123.582 119.950 -0.272 0.000 2.091 98 F HA 0.077 4.599 4.527 -0.008 0.000 0.299 98 F C -1.137 174.358 175.800 -0.508 0.000 1.103 98 F CA 0.778 58.576 58.000 -0.338 0.000 1.228 98 F CB -1.206 37.475 39.000 -0.531 0.000 0.984 98 F HN 0.172 nan 8.300 nan 0.000 0.477 99 P HA -0.191 nan 4.420 nan 0.000 0.214 99 P C 2.168 178.642 177.300 -1.377 0.000 1.163 99 P CA 2.202 64.601 63.100 -1.168 0.000 0.889 99 P CB -0.139 31.031 31.700 -0.883 0.000 0.790 100 V N 0.040 119.414 119.914 -0.900 0.000 2.317 100 V HA -0.302 3.810 4.120 -0.013 0.000 0.251 100 V C 2.408 178.226 176.094 -0.460 0.000 1.065 100 V CA 1.942 63.909 62.300 -0.555 0.000 1.049 100 V CB -1.032 30.618 31.823 -0.288 0.000 0.651 100 V HN 0.139 nan 8.190 nan 0.000 0.450 101 R N -0.868 119.274 120.500 -0.597 0.000 2.148 101 R HA -0.030 4.302 4.340 -0.013 0.000 0.223 101 R C 2.171 178.252 176.300 -0.365 0.000 1.088 101 R CA 0.916 56.650 56.100 -0.609 0.000 0.985 101 R CB -0.295 29.288 30.300 -1.194 0.000 0.880 101 R HN 0.435 nan 8.270 nan 0.000 0.451 102 V N 0.736 120.330 119.914 -0.532 0.000 2.307 102 V HA -0.217 3.895 4.120 -0.013 0.000 0.245 102 V C 1.964 178.058 176.094 0.001 0.000 1.045 102 V CA 1.617 63.731 62.300 -0.309 0.000 1.024 102 V CB -0.497 31.049 31.823 -0.461 0.000 0.651 102 V HN 0.095 nan 8.190 nan 0.000 0.449 103 F N 0.712 120.620 119.950 -0.070 0.000 2.091 103 F HA -0.204 4.316 4.527 -0.010 0.000 0.299 103 F C 2.485 178.295 175.800 0.016 0.000 1.103 103 F CA 1.820 59.807 58.000 -0.021 0.000 1.228 103 F CB -1.643 37.327 39.000 -0.049 0.000 0.984 103 F HN 0.337 nan 8.300 nan 0.000 0.477 104 H N 0.331 119.482 119.070 0.136 0.000 2.319 104 H HA -0.162 4.386 4.556 -0.014 0.000 0.297 104 H C 1.898 177.291 175.328 0.108 0.000 1.097 104 H CA 1.991 58.097 56.048 0.096 0.000 1.285 104 H CB -0.530 29.272 29.762 0.066 0.000 1.368 104 H HN 0.266 nan 8.280 nan 0.000 0.495 105 L N 0.056 121.259 121.223 -0.034 0.000 2.551 105 L HA -0.033 4.299 4.340 -0.013 0.000 0.228 105 L C 1.857 178.716 176.870 -0.019 0.000 1.153 105 L CA 0.252 55.044 54.840 -0.079 0.000 0.851 105 L CB -0.079 42.002 42.059 0.037 0.000 0.959 105 L HN 0.359 nan 8.230 nan 0.000 0.451 106 L N -0.720 120.533 121.223 0.049 0.000 2.509 106 L HA 0.158 4.490 4.340 -0.013 0.000 0.222 106 L C 1.465 178.363 176.870 0.048 0.000 1.123 106 L CA 0.748 55.644 54.840 0.093 0.000 0.856 106 L CB -0.029 42.148 42.059 0.197 0.000 0.985 106 L HN 0.467 nan 8.230 nan 0.000 0.456 107 G N -0.313 108.484 108.800 -0.005 0.000 2.184 107 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.206 107 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.206 107 G C 0.188 175.094 174.900 0.009 0.000 0.995 107 G CA -0.186 44.903 45.100 -0.017 0.000 0.651 107 G HN 0.019 nan 8.290 nan 0.000 0.511 108 V N 1.896 121.830 119.914 0.033 0.000 2.740 108 V HA 0.414 4.526 4.120 -0.013 0.000 0.303 108 V C 1.190 177.320 176.094 0.061 0.000 1.054 108 V CA 1.310 63.626 62.300 0.028 0.000 1.106 108 V CB 1.503 33.332 31.823 0.010 0.000 0.957 108 V HN 0.575 nan 8.190 nan 0.000 0.486 109 D N 0.365 120.790 120.400 0.042 0.000 2.520 109 D HA 0.117 4.749 4.640 -0.013 0.000 0.223 109 D C 0.219 176.544 176.300 0.041 0.000 1.186 109 D CA -0.017 54.018 54.000 0.057 0.000 0.821 109 D CB 0.591 41.418 40.800 0.045 0.000 1.072 109 D HN 0.483 nan 8.370 nan 0.000 0.518 110 T N 0.684 115.253 114.554 0.025 0.000 2.916 110 T HA 0.542 4.884 4.350 -0.013 0.000 0.298 110 T C -1.643 173.062 174.700 0.009 0.000 1.031 110 T CA -0.665 61.448 62.100 0.022 0.000 0.993 110 T CB 2.177 71.056 68.868 0.019 0.000 1.045 110 T HN 0.083 nan 8.240 nan 0.000 0.454 111 L N 3.773 125.009 121.223 0.023 0.000 2.376 111 L HA 0.775 5.107 4.340 -0.013 0.000 0.275 111 L C -1.368 175.514 176.870 0.020 0.000 0.987 111 L CA -0.610 54.235 54.840 0.008 0.000 0.828 111 L CB 1.563 43.630 42.059 0.015 0.000 1.249 111 L HN 0.472 nan 8.230 nan 0.000 0.409 112 V N 5.838 125.752 119.914 0.001 0.000 2.357 112 V HA 0.577 4.689 4.120 -0.013 0.000 0.284 112 V C -0.296 175.734 176.094 -0.106 0.000 1.018 112 V CA -0.595 61.710 62.300 0.008 0.000 0.841 112 V CB 1.648 33.523 31.823 0.087 0.000 0.991 112 V HN 0.628 nan 8.190 nan 0.000 0.437 113 V N 2.382 122.176 119.914 -0.201 0.000 2.459 113 V HA 0.974 5.086 4.120 -0.013 0.000 0.295 113 V C -0.035 175.780 176.094 -0.465 0.000 1.029 113 V CA -0.227 61.916 62.300 -0.262 0.000 0.874 113 V CB 1.537 33.235 31.823 -0.209 0.000 0.985 113 V HN 0.921 nan 8.190 nan 0.000 0.438 114 T N 1.761 116.035 114.554 -0.466 0.000 2.916 114 T HA 0.880 5.222 4.350 -0.013 0.000 0.292 114 T C -0.682 173.791 174.700 -0.379 0.000 1.055 114 T CA -0.349 61.339 62.100 -0.686 0.000 1.009 114 T CB 2.083 70.505 68.868 -0.744 0.000 1.118 114 T HN 1.475 nan 8.240 nan 0.000 0.497 115 N N -0.189 118.323 118.700 -0.314 0.000 3.116 115 N HA 0.625 5.357 4.740 -0.013 0.000 0.244 115 N C -1.563 173.942 175.510 -0.008 0.000 1.485 115 N CA -0.927 52.061 53.050 -0.103 0.000 0.884 115 N CB 1.059 39.507 38.487 -0.066 0.000 1.415 115 N HN 1.003 nan 8.380 nan 0.000 0.524 116 A N -0.534 122.333 122.820 0.078 0.000 2.306 116 A HA 0.981 5.293 4.320 -0.013 0.000 0.330 116 A C -0.607 177.069 177.584 0.153 0.000 1.146 116 A CA -0.119 51.981 52.037 0.104 0.000 0.827 116 A CB 0.689 19.751 19.000 0.104 0.000 1.178 116 A HN 1.400 nan 8.150 nan 0.000 0.490 117 A N 0.237 123.139 122.820 0.136 0.000 2.594 117 A HA 0.708 5.020 4.320 -0.013 0.000 0.296 117 A C -0.019 177.620 177.584 0.091 0.000 1.061 117 A CA -0.007 52.114 52.037 0.139 0.000 0.689 117 A CB 0.715 19.833 19.000 0.197 0.000 1.280 117 A HN 2.028 nan 8.150 nan 0.000 0.406 118 G N 0.057 108.896 108.800 0.064 0.000 2.467 118 G HA2 0.541 4.493 3.960 -0.013 0.000 0.257 118 G HA3 0.541 4.493 3.960 -0.013 0.000 0.257 118 G C 0.410 175.347 174.900 0.061 0.000 1.227 118 G CA 0.245 45.366 45.100 0.035 0.000 0.835 118 G HN 1.403 nan 8.290 nan 0.000 0.556 119 G N 0.351 109.198 108.800 0.079 0.000 2.339 119 G HA2 0.423 4.375 3.960 -0.013 0.000 0.287 119 G HA3 0.423 4.375 3.960 -0.013 0.000 0.287 119 G C 0.704 175.629 174.900 0.042 0.000 1.163 119 G CA -0.538 44.653 45.100 0.153 0.000 0.872 119 G HN 0.509 nan 8.290 nan 0.000 0.464 120 L N 2.142 123.367 121.223 0.003 0.000 2.388 120 L HA 0.175 4.507 4.340 -0.013 0.000 0.209 120 L C 1.361 178.131 176.870 -0.166 0.000 1.061 120 L CA -0.177 54.619 54.840 -0.073 0.000 0.834 120 L CB -0.018 42.002 42.059 -0.065 0.000 1.029 120 L HN 0.426 nan 8.230 nan 0.000 0.473 121 N N 1.843 120.339 118.700 -0.339 0.000 2.475 121 N HA 0.019 4.751 4.740 -0.013 0.000 0.267 121 N C -1.700 173.553 175.510 -0.427 0.000 1.169 121 N CA -1.085 51.631 53.050 -0.558 0.000 0.947 121 N CB 1.534 39.270 38.487 -1.251 0.000 1.061 121 N HN -0.023 nan 8.380 nan 0.000 0.466 122 P HA -0.109 nan 4.420 nan 0.000 0.222 122 P C 0.561 177.795 177.300 -0.110 0.000 1.147 122 P CA 1.181 64.195 63.100 -0.143 0.000 0.790 122 P CB 0.490 32.129 31.700 -0.103 0.000 0.780 123 K N -0.914 119.380 120.400 -0.176 0.000 2.057 123 K HA -0.058 4.254 4.320 -0.013 0.000 0.207 123 K C 0.981 177.660 176.600 0.131 0.000 1.049 123 K CA 0.666 56.927 56.287 -0.043 0.000 0.931 123 K CB -0.530 31.941 32.500 -0.048 0.000 0.714 123 K HN 0.084 nan 8.250 nan 0.000 0.440 124 F N 2.028 121.967 119.950 -0.019 0.000 2.586 124 F HA 0.036 4.554 4.527 -0.014 0.000 0.344 124 F C 0.912 176.701 175.800 -0.017 0.000 1.188 124 F CA -0.174 57.813 58.000 -0.020 0.000 1.359 124 F CB 0.059 39.047 39.000 -0.021 0.000 1.129 124 F HN -0.019 nan 8.300 nan 0.000 0.609 125 E N -0.057 120.253 120.200 0.183 0.000 2.408 125 E HA 0.339 4.681 4.350 -0.013 0.000 0.275 125 E C -1.106 175.527 176.600 0.054 0.000 0.935 125 E CA -0.932 55.522 56.400 0.090 0.000 0.775 125 E CB 2.588 32.325 29.700 0.062 0.000 1.277 125 E HN 0.165 nan 8.360 nan 0.000 0.455 126 V N 1.250 121.186 119.914 0.037 0.000 2.720 126 V HA 0.224 4.336 4.120 -0.013 0.000 0.307 126 V C 1.535 177.640 176.094 0.018 0.000 1.071 126 V CA 2.002 64.316 62.300 0.023 0.000 1.199 126 V CB 0.276 32.108 31.823 0.015 0.000 0.900 126 V HN 1.046 nan 8.190 nan 0.000 0.494 127 G N 3.541 112.350 108.800 0.014 0.000 2.279 127 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.223 127 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.223 127 G C 0.005 174.900 174.900 -0.009 0.000 1.015 127 G CA 0.092 45.202 45.100 0.018 0.000 0.621 127 G HN 0.704 nan 8.290 nan 0.000 0.506 128 D N 0.960 121.331 120.400 -0.048 0.000 2.390 128 D HA 0.438 5.070 4.640 -0.013 0.000 0.236 128 D C 0.650 176.830 176.300 -0.200 0.000 1.189 128 D CA 0.416 54.329 54.000 -0.145 0.000 0.887 128 D CB 0.496 41.176 40.800 -0.200 0.000 1.198 128 D HN 0.181 nan 8.370 nan 0.000 0.444 129 I N 2.040 122.409 120.570 -0.334 0.000 2.418 129 I HA 0.249 4.411 4.170 -0.013 0.000 0.287 129 I C -0.285 175.596 176.117 -0.394 0.000 1.008 129 I CA -0.406 60.708 61.300 -0.311 0.000 1.104 129 I CB 1.222 38.942 38.000 -0.467 0.000 1.264 129 I HN 0.307 nan 8.210 nan 0.000 0.438 130 M N 6.747 126.190 119.600 -0.262 0.000 2.167 130 M HA 0.410 4.882 4.480 -0.013 0.000 0.333 130 M C -1.375 174.890 176.300 -0.058 0.000 1.030 130 M CA -0.853 54.277 55.300 -0.284 0.000 0.963 130 M CB 1.557 33.921 32.600 -0.393 0.000 1.589 130 M HN 0.333 nan 8.290 nan 0.000 0.431 131 L N 5.421 126.618 121.223 -0.042 0.000 2.439 131 L HA 0.318 4.650 4.340 -0.013 0.000 0.269 131 L C -0.479 176.380 176.870 -0.019 0.000 1.179 131 L CA 0.550 55.428 54.840 0.064 0.000 0.828 131 L CB 0.825 42.960 42.059 0.128 0.000 1.106 131 L HN 0.612 nan 8.230 nan 0.000 0.467 132 I N 3.885 124.386 120.570 -0.115 0.000 2.291 132 I HA 0.218 4.380 4.170 -0.013 0.000 0.290 132 I C 1.031 176.898 176.117 -0.415 0.000 1.050 132 I CA -0.247 60.856 61.300 -0.328 0.000 1.245 132 I CB 0.908 38.552 38.000 -0.593 0.000 1.405 132 I HN 0.620 nan 8.210 nan 0.000 0.478 133 R N 3.204 123.563 120.500 -0.235 0.000 2.173 133 R HA 0.126 4.458 4.340 -0.013 0.000 0.208 133 R C 0.086 176.300 176.300 -0.143 0.000 1.035 133 R CA 0.952 56.989 56.100 -0.105 0.000 1.004 133 R CB 0.350 30.648 30.300 -0.003 0.000 0.917 133 R HN 0.664 nan 8.270 nan 0.000 0.462 134 D N -1.575 118.671 120.400 -0.257 0.000 2.692 134 D HA 0.139 4.771 4.640 -0.013 0.000 0.290 134 D C -1.673 174.590 176.300 -0.062 0.000 1.281 134 D CA -0.488 53.438 54.000 -0.124 0.000 0.804 134 D CB 1.210 42.006 40.800 -0.006 0.000 1.331 134 D HN 0.317 nan 8.370 nan 0.000 0.432 135 H N -1.089 118.050 119.070 0.116 0.000 2.980 135 H HA 0.661 5.210 4.556 -0.012 0.000 0.367 135 H C -1.044 174.342 175.328 0.098 0.000 1.206 135 H CA -0.962 55.170 56.048 0.140 0.000 1.126 135 H CB 1.406 31.306 29.762 0.230 0.000 1.838 135 H HN 0.217 nan 8.280 nan 0.000 0.552 136 I N 2.543 123.291 120.570 0.297 0.000 2.382 136 I HA 0.062 4.224 4.170 -0.013 0.000 0.285 136 I C -0.197 175.880 176.117 -0.065 0.000 1.007 136 I CA -0.635 60.733 61.300 0.114 0.000 1.142 136 I CB 1.321 39.354 38.000 0.056 0.000 1.289 136 I HN 0.505 nan 8.210 nan 0.000 0.453 137 N N 7.262 125.829 118.700 -0.223 0.000 2.868 137 N HA 0.233 4.965 4.740 -0.013 0.000 0.252 137 N C 0.850 176.002 175.510 -0.597 0.000 1.130 137 N CA 0.012 52.844 53.050 -0.365 0.000 1.026 137 N CB 0.448 38.753 38.487 -0.304 0.000 1.335 137 N HN 0.625 nan 8.380 nan 0.000 0.516 138 L N 2.343 123.326 121.223 -0.400 0.000 2.012 138 L HA -0.094 4.238 4.340 -0.013 0.000 0.210 138 L C -0.570 176.215 176.870 -0.142 0.000 1.073 138 L CA 1.365 56.038 54.840 -0.278 0.000 0.748 138 L CB -1.273 40.738 42.059 -0.079 0.000 0.891 138 L HN 0.375 nan 8.230 nan 0.000 0.431 139 P HA -0.133 nan 4.420 nan 0.000 0.216 139 P C 1.576 178.863 177.300 -0.021 0.000 1.150 139 P CA 1.653 64.733 63.100 -0.034 0.000 0.837 139 P CB -0.184 31.496 31.700 -0.033 0.000 0.786 140 G N -1.045 107.702 108.800 -0.089 0.000 2.422 140 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.218 140 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.218 140 G C 1.135 176.105 174.900 0.117 0.000 1.146 140 G CA 0.366 45.450 45.100 -0.026 0.000 0.769 140 G HN 0.117 nan 8.290 nan 0.000 0.547 141 F N 1.865 121.840 119.950 0.042 0.000 2.250 141 F HA -0.014 4.505 4.527 -0.014 0.000 0.301 141 F C 2.740 178.561 175.800 0.034 0.000 1.077 141 F CA 0.931 58.955 58.000 0.040 0.000 1.348 141 F CB -0.473 38.549 39.000 0.038 0.000 1.040 141 F HN 0.096 nan 8.300 nan 0.000 0.509 142 S N -1.526 114.306 115.700 0.218 0.000 2.535 142 S HA 0.380 4.842 4.470 -0.013 0.000 0.214 142 S C 1.859 176.516 174.600 0.094 0.000 0.980 142 S CA 0.617 58.896 58.200 0.132 0.000 0.907 142 S CB 0.423 63.685 63.200 0.103 0.000 0.790 142 S HN 0.547 nan 8.310 nan 0.000 0.510 143 G N 0.922 109.779 108.800 0.094 0.000 2.480 143 G HA2 -0.147 3.805 3.960 -0.013 0.000 0.193 143 G HA3 -0.147 3.805 3.960 -0.013 0.000 0.193 143 G C -0.028 174.908 174.900 0.059 0.000 1.004 143 G CA -0.648 44.496 45.100 0.073 0.000 0.696 143 G HN 0.303 nan 8.290 nan 0.000 0.478 144 Q N 1.652 121.481 119.800 0.048 0.000 2.815 144 Q HA 0.236 4.568 4.340 -0.013 0.000 0.235 144 Q C -0.381 175.628 176.000 0.016 0.000 1.354 144 Q CA 0.134 55.955 55.803 0.030 0.000 0.953 144 Q CB -0.011 28.737 28.738 0.017 0.000 1.613 144 Q HN 0.522 nan 8.270 nan 0.000 0.572 145 N N 2.194 120.910 118.700 0.027 0.000 2.354 145 N HA 0.230 4.962 4.740 -0.013 0.000 0.287 145 N C -1.956 173.561 175.510 0.013 0.000 1.016 145 N CA -1.879 51.177 53.050 0.011 0.000 0.871 145 N CB 2.073 40.576 38.487 0.026 0.000 1.299 145 N HN -0.005 nan 8.380 nan 0.000 0.482 146 P HA -0.101 nan 4.420 nan 0.000 0.220 146 P C 1.101 178.394 177.300 -0.013 0.000 1.144 146 P CA 0.998 64.100 63.100 0.005 0.000 0.800 146 P CB 0.511 32.188 31.700 -0.039 0.000 0.772 147 L N -1.355 119.825 121.223 -0.073 0.000 2.558 147 L HA 0.131 4.463 4.340 -0.013 0.000 0.225 147 L C 1.740 178.566 176.870 -0.073 0.000 1.128 147 L CA -0.319 54.436 54.840 -0.142 0.000 0.868 147 L CB -0.570 41.342 42.059 -0.246 0.000 1.006 147 L HN -0.105 nan 8.230 nan 0.000 0.454 148 R N 1.415 121.909 120.500 -0.010 0.000 2.583 148 R HA 0.311 4.643 4.340 -0.013 0.000 0.274 148 R C 0.243 176.542 176.300 -0.003 0.000 0.998 148 R CA 1.048 57.154 56.100 0.009 0.000 1.081 148 R CB 0.133 30.460 30.300 0.044 0.000 0.940 148 R HN 0.235 nan 8.270 nan 0.000 0.413 149 G N 4.077 112.867 108.800 -0.017 0.000 2.408 149 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.682 149 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.682 149 G C -2.729 172.148 174.900 -0.039 0.000 1.303 149 G CA -0.761 44.319 45.100 -0.033 0.000 0.966 149 G HN 0.609 nan 8.290 nan 0.000 0.560 150 P HA 0.220 nan 4.420 nan 0.000 0.265 150 P C -0.121 177.169 177.300 -0.016 0.000 1.193 150 P CA -0.052 63.030 63.100 -0.029 0.000 0.765 150 P CB 0.634 32.322 31.700 -0.020 0.000 0.823 151 N N 1.839 120.519 118.700 -0.033 0.000 2.530 151 N HA 0.063 4.795 4.740 -0.013 0.000 0.277 151 N C -0.625 174.915 175.510 0.050 0.000 1.168 151 N CA -0.171 52.880 53.050 0.001 0.000 0.979 151 N CB 0.470 38.929 38.487 -0.048 0.000 1.141 151 N HN 0.268 nan 8.380 nan 0.000 0.459 152 D N 2.024 122.508 120.400 0.139 0.000 2.414 152 D HA 0.097 4.729 4.640 -0.013 0.000 0.232 152 D C 0.392 176.714 176.300 0.038 0.000 1.070 152 D CA -0.279 53.777 54.000 0.093 0.000 0.839 152 D CB 1.263 42.177 40.800 0.191 0.000 1.079 152 D HN 0.621 nan 8.370 nan 0.000 0.521 153 E N 2.874 123.042 120.200 -0.053 0.000 2.171 153 E HA -0.192 4.150 4.350 -0.013 0.000 0.197 153 E C 1.621 178.136 176.600 -0.142 0.000 0.997 153 E CA 1.320 57.670 56.400 -0.082 0.000 0.810 153 E CB 0.191 29.836 29.700 -0.092 0.000 0.738 153 E HN 0.432 nan 8.360 nan 0.000 0.467 154 R N -1.350 118.990 120.500 -0.266 0.000 2.241 154 R HA -0.117 4.215 4.340 -0.013 0.000 0.224 154 R C 1.294 177.393 176.300 -0.335 0.000 1.101 154 R CA 1.050 56.918 56.100 -0.387 0.000 0.995 154 R CB -0.093 29.745 30.300 -0.771 0.000 0.870 154 R HN 0.222 nan 8.270 nan 0.000 0.463 155 F N -1.499 118.398 119.950 -0.089 0.000 2.453 155 F HA 0.341 4.859 4.527 -0.015 0.000 0.284 155 F C 1.353 176.879 175.800 -0.456 0.000 1.065 155 F CA 0.666 58.550 58.000 -0.192 0.000 1.411 155 F CB 0.362 39.313 39.000 -0.081 0.000 1.131 155 F HN 0.023 nan 8.300 nan 0.000 0.582 156 G N -1.098 107.512 108.800 -0.316 0.000 2.341 156 G HA2 0.239 4.191 3.960 -0.013 0.000 0.299 156 G HA3 0.239 4.191 3.960 -0.013 0.000 0.299 156 G C -1.892 172.862 174.900 -0.242 0.000 1.274 156 G CA -0.878 43.863 45.100 -0.598 0.000 0.853 156 G HN -0.195 nan 8.290 nan 0.000 0.493 157 D N -0.537 119.781 120.400 -0.136 0.000 2.348 157 D HA 0.355 4.987 4.640 -0.013 0.000 0.249 157 D C 1.429 177.778 176.300 0.081 0.000 1.110 157 D CA -0.534 53.470 54.000 0.008 0.000 0.967 157 D CB 1.988 42.803 40.800 0.025 0.000 1.139 157 D HN 0.441 nan 8.370 nan 0.000 0.466 158 R N 0.341 120.771 120.500 -0.117 0.000 2.081 158 R HA -0.102 4.230 4.340 -0.013 0.000 0.235 158 R C 0.170 176.134 176.300 -0.560 0.000 1.131 158 R CA 1.462 57.300 56.100 -0.438 0.000 0.960 158 R CB -0.193 29.623 30.300 -0.806 0.000 0.856 158 R HN 0.345 nan 8.270 nan 0.000 0.436 159 F N 2.716 122.713 119.950 0.079 0.000 2.389 159 F HA 0.420 4.939 4.527 -0.013 0.000 0.327 159 F C -1.922 173.923 175.800 0.075 0.000 1.204 159 F CA -2.856 55.183 58.000 0.065 0.000 1.209 159 F CB 0.591 39.619 39.000 0.047 0.000 1.460 159 F HN 0.020 nan 8.300 nan 0.000 0.537 160 P HA 0.341 nan 4.420 nan 0.000 0.271 160 P C -0.481 176.904 177.300 0.141 0.000 1.218 160 P CA -0.188 63.015 63.100 0.171 0.000 0.780 160 P CB 1.537 33.364 31.700 0.211 0.000 0.901 161 A N 2.983 125.864 122.820 0.101 0.000 2.304 161 A HA 0.536 4.848 4.320 -0.013 0.000 0.301 161 A C 0.809 178.426 177.584 0.056 0.000 1.132 161 A CA -0.495 51.589 52.037 0.079 0.000 0.819 161 A CB 0.472 19.508 19.000 0.060 0.000 1.094 161 A HN 0.523 nan 8.150 nan 0.000 0.492 162 M N 1.323 120.953 119.600 0.049 0.000 2.300 162 M HA 0.031 4.503 4.480 -0.013 0.000 0.313 162 M C 1.680 177.971 176.300 -0.015 0.000 0.988 162 M CA 0.750 56.058 55.300 0.014 0.000 1.012 162 M CB -0.631 31.997 32.600 0.047 0.000 1.586 162 M HN 0.880 nan 8.290 nan 0.000 0.562 163 S N 1.145 116.853 115.700 0.015 0.000 2.442 163 S HA -0.111 4.351 4.470 -0.013 0.000 0.236 163 S C 0.969 175.584 174.600 0.024 0.000 1.007 163 S CA 1.437 59.649 58.200 0.020 0.000 0.965 163 S CB -0.554 62.666 63.200 0.033 0.000 0.773 163 S HN 0.555 nan 8.310 nan 0.000 0.504 164 D N 0.597 121.005 120.400 0.013 0.000 2.643 164 D HA 0.492 5.124 4.640 -0.013 0.000 0.244 164 D C 1.233 177.522 176.300 -0.018 0.000 1.257 164 D CA 0.229 54.241 54.000 0.019 0.000 0.831 164 D CB 0.143 40.956 40.800 0.020 0.000 1.043 164 D HN 0.331 nan 8.370 nan 0.000 0.488 165 A N 0.075 122.847 122.820 -0.079 0.000 1.908 165 A HA -0.147 4.165 4.320 -0.013 0.000 0.218 165 A C 0.385 177.725 177.584 -0.407 0.000 1.181 165 A CA 0.749 52.623 52.037 -0.272 0.000 0.627 165 A CB -0.766 17.976 19.000 -0.430 0.000 0.818 165 A HN 0.330 nan 8.150 nan 0.000 0.445 166 Y N 0.844 121.149 120.300 0.009 0.000 2.594 166 Y HA 0.354 4.896 4.550 -0.014 0.000 0.342 166 Y C 0.058 176.006 175.900 0.080 0.000 1.010 166 Y CA -1.539 56.592 58.100 0.052 0.000 1.270 166 Y CB -0.217 38.271 38.460 0.047 0.000 1.125 166 Y HN 0.272 nan 8.280 nan 0.000 0.513 167 D N 2.522 123.011 120.400 0.148 0.000 3.434 167 D HA -0.179 4.453 4.640 -0.013 0.000 0.215 167 D C 1.508 177.893 176.300 0.141 0.000 1.157 167 D CA 0.711 54.784 54.000 0.122 0.000 0.785 167 D CB 0.646 41.513 40.800 0.111 0.000 1.164 167 D HN 0.592 nan 8.370 nan 0.000 0.580 168 R N 2.192 122.752 120.500 0.101 0.000 2.096 168 R HA -0.142 4.190 4.340 -0.013 0.000 0.235 168 R C 1.648 177.988 176.300 0.066 0.000 1.127 168 R CA 1.710 57.864 56.100 0.090 0.000 0.968 168 R CB -0.023 30.317 30.300 0.067 0.000 0.861 168 R HN 0.512 nan 8.270 nan 0.000 0.440 169 T N 0.975 115.557 114.554 0.046 0.000 2.674 169 T HA -0.142 4.200 4.350 -0.013 0.000 0.265 169 T C 1.772 176.467 174.700 -0.009 0.000 1.039 169 T CA 1.317 63.428 62.100 0.019 0.000 1.150 169 T CB -0.072 68.801 68.868 0.009 0.000 0.864 169 T HN 0.148 nan 8.240 nan 0.000 0.427 170 M N 0.859 120.446 119.600 -0.021 0.000 2.213 170 M HA 0.018 4.490 4.480 -0.013 0.000 0.263 170 M C 2.268 178.459 176.300 -0.181 0.000 1.062 170 M CA 1.298 56.512 55.300 -0.144 0.000 1.105 170 M CB -0.883 31.625 32.600 -0.153 0.000 1.385 170 M HN 0.211 nan 8.290 nan 0.000 0.417 171 R N -0.413 120.104 120.500 0.028 0.000 2.115 171 R HA -0.115 4.217 4.340 -0.013 0.000 0.226 171 R C 2.197 178.531 176.300 0.056 0.000 1.100 171 R CA 1.056 57.224 56.100 0.114 0.000 0.980 171 R CB -0.067 30.350 30.300 0.195 0.000 0.875 171 R HN 0.547 nan 8.270 nan 0.000 0.445 172 Q N 0.033 119.852 119.800 0.031 0.000 2.020 172 Q HA -0.062 4.270 4.340 -0.013 0.000 0.198 172 Q C 1.911 177.919 176.000 0.013 0.000 0.974 172 Q CA 1.055 56.877 55.803 0.031 0.000 0.829 172 Q CB -0.010 28.744 28.738 0.027 0.000 0.894 172 Q HN 0.221 nan 8.270 nan 0.000 0.433 173 R N 0.221 120.705 120.500 -0.028 0.000 2.293 173 R HA -0.055 4.277 4.340 -0.013 0.000 0.219 173 R C 1.797 178.068 176.300 -0.047 0.000 1.091 173 R CA 0.813 56.887 56.100 -0.043 0.000 1.004 173 R CB -0.104 30.148 30.300 -0.081 0.000 0.865 173 R HN 0.197 nan 8.270 nan 0.000 0.469 174 A N 0.608 123.397 122.820 -0.052 0.000 1.956 174 A HA 0.049 4.361 4.320 -0.013 0.000 0.212 174 A C 1.991 179.716 177.584 0.236 0.000 1.188 174 A CA 0.259 52.315 52.037 0.031 0.000 0.675 174 A CB -0.048 18.910 19.000 -0.071 0.000 0.845 174 A HN 0.133 nan 8.150 nan 0.000 0.455 175 L N -0.043 121.272 121.223 0.153 0.000 2.201 175 L HA -0.125 4.207 4.340 -0.013 0.000 0.212 175 L C 2.714 179.691 176.870 0.179 0.000 1.105 175 L CA 1.186 56.120 54.840 0.156 0.000 0.775 175 L CB -0.317 41.799 42.059 0.094 0.000 0.913 175 L HN 0.289 nan 8.230 nan 0.000 0.440 176 S N -0.674 115.104 115.700 0.129 0.000 2.335 176 S HA -0.180 4.282 4.470 -0.013 0.000 0.216 176 S C 2.033 176.711 174.600 0.130 0.000 1.032 176 S CA 1.869 60.129 58.200 0.100 0.000 1.000 176 S CB -0.437 62.797 63.200 0.057 0.000 0.928 176 S HN 0.409 nan 8.310 nan 0.000 0.434 177 T N 1.423 116.074 114.554 0.161 0.000 2.685 177 T HA -0.203 4.138 4.350 -0.013 0.000 0.268 177 T C 1.316 176.154 174.700 0.231 0.000 1.034 177 T CA 1.374 63.593 62.100 0.199 0.000 1.149 177 T CB -0.390 68.640 68.868 0.270 0.000 0.860 177 T HN 0.570 nan 8.240 nan 0.000 0.449 178 W N 1.956 123.301 121.300 0.076 0.000 2.388 178 W HA -0.072 4.580 4.660 -0.013 0.000 0.294 178 W C 2.269 178.751 176.519 -0.063 0.000 1.212 178 W CA 1.183 58.474 57.345 -0.090 0.000 1.271 178 W CB -0.224 29.117 29.460 -0.199 0.000 1.126 178 W HN 0.209 nan 8.180 nan 0.000 0.535 179 K N 0.644 121.102 120.400 0.097 0.000 2.002 179 K HA -0.238 4.074 4.320 -0.013 0.000 0.209 179 K C 2.253 178.810 176.600 -0.071 0.000 1.048 179 K CA 2.235 58.528 56.287 0.009 0.000 0.930 179 K CB -0.577 31.959 32.500 0.060 0.000 0.714 179 K HN 0.109 nan 8.250 nan 0.000 0.438 180 Q N -0.161 119.619 119.800 -0.034 0.000 2.112 180 Q HA -0.226 4.106 4.340 -0.013 0.000 0.206 180 Q C 2.163 178.099 176.000 -0.107 0.000 0.987 180 Q CA 2.100 57.874 55.803 -0.048 0.000 0.858 180 Q CB -0.219 28.512 28.738 -0.012 0.000 0.905 180 Q HN 0.390 nan 8.270 nan 0.000 0.420 181 M N -0.023 119.476 119.600 -0.168 0.000 2.358 181 M HA -0.020 4.452 4.480 -0.013 0.000 0.264 181 M C 0.294 176.384 176.300 -0.350 0.000 1.064 181 M CA 0.987 56.125 55.300 -0.271 0.000 1.093 181 M CB -0.057 32.304 32.600 -0.400 0.000 1.401 181 M HN 0.334 nan 8.290 nan 0.000 0.440 182 G N 2.985 111.579 108.800 -0.343 0.000 2.274 182 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.251 182 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.251 182 G C -0.654 174.025 174.900 -0.368 0.000 0.836 182 G CA 0.191 45.117 45.100 -0.290 0.000 1.246 182 G HN 0.584 nan 8.290 nan 0.000 0.355 183 E N 0.763 120.650 120.200 -0.522 0.000 2.235 183 E HA 0.287 4.629 4.350 -0.013 0.000 0.265 183 E C 1.316 177.835 176.600 -0.135 0.000 0.940 183 E CA -0.765 55.374 56.400 -0.434 0.000 0.819 183 E CB 1.226 30.416 29.700 -0.850 0.000 1.206 183 E HN 0.591 nan 8.360 nan 0.000 0.409 184 Q N 0.766 120.532 119.800 -0.057 0.000 1.927 184 Q HA -0.114 4.218 4.340 -0.013 0.000 0.210 184 Q C 0.321 176.372 176.000 0.085 0.000 1.001 184 Q CA 1.262 57.072 55.803 0.013 0.000 0.862 184 Q CB -0.129 28.618 28.738 0.015 0.000 0.934 184 Q HN 0.135 nan 8.270 nan 0.000 0.420 185 R N 2.252 122.836 120.500 0.141 0.000 2.590 185 R HA 0.111 4.443 4.340 -0.013 0.000 0.274 185 R C -0.299 176.174 176.300 0.290 0.000 1.061 185 R CA 0.137 56.336 56.100 0.165 0.000 1.081 185 R CB 0.231 30.609 30.300 0.130 0.000 0.984 185 R HN 0.283 nan 8.270 nan 0.000 0.448 186 E N 1.028 121.327 120.200 0.165 0.000 2.373 186 E HA 0.087 4.429 4.350 -0.013 0.000 0.263 186 E C -0.365 176.139 176.600 -0.160 0.000 1.073 186 E CA -0.580 55.908 56.400 0.147 0.000 0.894 186 E CB 0.389 30.131 29.700 0.070 0.000 1.008 186 E HN 0.211 nan 8.360 nan 0.000 0.420 187 L N 3.192 124.115 121.223 -0.500 0.000 2.433 187 L HA 0.041 4.373 4.340 -0.013 0.000 0.275 187 L C -0.257 176.353 176.870 -0.433 0.000 1.128 187 L CA 0.221 54.502 54.840 -0.933 0.000 0.875 187 L CB 0.101 41.496 42.059 -1.107 0.000 1.171 187 L HN 0.337 nan 8.230 nan 0.000 0.463 188 Q N 4.127 123.672 119.800 -0.425 0.000 2.382 188 Q HA 0.293 4.625 4.340 -0.013 0.000 0.229 188 Q C -0.519 175.366 176.000 -0.191 0.000 1.006 188 Q CA -0.048 55.589 55.803 -0.277 0.000 0.916 188 Q CB 1.160 29.556 28.738 -0.569 0.000 1.235 188 Q HN 0.671 nan 8.270 nan 0.000 0.512 189 E N -1.209 118.971 120.200 -0.033 0.000 2.335 189 E HA 0.612 4.954 4.350 -0.013 0.000 0.280 189 E C -1.214 175.459 176.600 0.122 0.000 0.918 189 E CA -0.394 56.018 56.400 0.021 0.000 0.765 189 E CB 1.599 31.317 29.700 0.030 0.000 1.218 189 E HN 0.726 nan 8.360 nan 0.000 0.425 190 G N 1.133 109.991 108.800 0.096 0.000 2.348 190 G HA2 0.266 4.218 3.960 -0.013 0.000 0.296 190 G HA3 0.266 4.218 3.960 -0.013 0.000 0.296 190 G C -1.279 173.662 174.900 0.067 0.000 1.258 190 G CA -0.572 44.606 45.100 0.130 0.000 0.868 190 G HN 0.356 nan 8.290 nan 0.000 0.488 191 T N 0.634 115.240 114.554 0.087 0.000 2.767 191 T HA 0.483 4.825 4.350 -0.013 0.000 0.284 191 T C -1.165 173.613 174.700 0.129 0.000 0.973 191 T CA 0.063 62.208 62.100 0.074 0.000 0.996 191 T CB 1.047 69.953 68.868 0.063 0.000 0.927 191 T HN 0.471 nan 8.240 nan 0.000 0.456 192 Y N 3.963 124.263 120.300 0.002 0.000 2.326 192 Y HA 0.584 5.125 4.550 -0.014 0.000 0.337 192 Y C -0.394 175.533 175.900 0.046 0.000 1.023 192 Y CA -0.744 57.369 58.100 0.022 0.000 1.143 192 Y CB 0.817 39.270 38.460 -0.013 0.000 1.183 192 Y HN 0.431 nan 8.280 nan 0.000 0.485 193 V N 9.148 128.873 119.914 -0.315 0.000 2.435 193 V HA 0.401 4.513 4.120 -0.013 0.000 0.290 193 V C -0.577 175.265 176.094 -0.420 0.000 1.030 193 V CA -0.806 61.364 62.300 -0.215 0.000 0.881 193 V CB 1.288 33.031 31.823 -0.134 0.000 0.983 193 V HN 0.953 nan 8.190 nan 0.000 0.445 194 M N 8.563 128.074 119.600 -0.148 0.000 2.209 194 M HA 0.717 5.189 4.480 -0.013 0.000 0.355 194 M C -1.159 175.105 176.300 -0.060 0.000 1.171 194 M CA -0.440 54.826 55.300 -0.057 0.000 1.069 194 M CB 1.467 34.124 32.600 0.095 0.000 1.622 194 M HN 0.648 nan 8.290 nan 0.000 0.459 195 V N 2.509 122.404 119.914 -0.033 0.000 2.914 195 V HA 0.812 4.924 4.120 -0.013 0.000 0.314 195 V C 0.461 176.575 176.094 0.034 0.000 1.084 195 V CA -0.191 62.102 62.300 -0.010 0.000 0.963 195 V CB 1.024 32.836 31.823 -0.018 0.000 1.025 195 V HN 1.009 nan 8.190 nan 0.000 0.432 196 A N 2.207 125.050 122.820 0.039 0.000 1.968 196 A HA 0.493 4.805 4.320 -0.013 0.000 0.217 196 A C 1.836 179.488 177.584 0.114 0.000 1.169 196 A CA 1.641 53.726 52.037 0.080 0.000 0.638 196 A CB -1.135 17.899 19.000 0.056 0.000 0.812 196 A HN 2.851 nan 8.150 nan 0.000 0.446 197 G N -0.633 108.179 108.800 0.020 0.000 2.601 197 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.252 197 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.252 197 G C -0.864 173.991 174.900 -0.074 0.000 1.294 197 G CA 0.167 45.216 45.100 -0.086 0.000 0.912 197 G HN 0.432 nan 8.290 nan 0.000 0.574 198 P HA 0.122 nan 4.420 nan 0.000 0.231 198 P C 1.116 178.089 177.300 -0.544 0.000 1.168 198 P CA 1.306 64.082 63.100 -0.541 0.000 0.779 198 P CB -0.187 31.131 31.700 -0.636 0.000 0.844 199 S N -0.133 115.361 115.700 -0.344 0.000 2.593 199 S HA 0.258 4.720 4.470 -0.013 0.000 0.269 199 S C 0.021 174.431 174.600 -0.317 0.000 1.334 199 S CA -0.583 57.426 58.200 -0.317 0.000 1.015 199 S CB -0.067 63.049 63.200 -0.139 0.000 0.912 199 S HN -0.140 nan 8.310 nan 0.000 0.541 200 F N 1.135 121.037 119.950 -0.079 0.000 2.406 200 F HA 0.378 4.899 4.527 -0.011 0.000 0.327 200 F C 1.081 176.850 175.800 -0.051 0.000 1.153 200 F CA -0.773 57.188 58.000 -0.066 0.000 1.218 200 F CB 0.215 39.178 39.000 -0.061 0.000 1.215 200 F HN 0.557 nan 8.300 nan 0.000 0.570 201 E N -0.096 120.217 120.200 0.188 0.000 2.404 201 E HA 0.213 4.555 4.350 -0.013 0.000 0.261 201 E C 0.199 176.828 176.600 0.047 0.000 1.074 201 E CA -0.175 56.272 56.400 0.077 0.000 0.917 201 E CB 0.126 29.853 29.700 0.044 0.000 0.965 201 E HN 0.588 nan 8.360 nan 0.000 0.433 202 T N -2.102 112.465 114.554 0.021 0.000 2.862 202 T HA 0.220 4.562 4.350 -0.013 0.000 0.276 202 T C 1.206 175.876 174.700 -0.049 0.000 0.974 202 T CA -0.825 61.277 62.100 0.002 0.000 0.966 202 T CB 0.776 69.662 68.868 0.030 0.000 1.072 202 T HN 0.116 nan 8.240 nan 0.000 0.538 203 V N 1.280 121.121 119.914 -0.122 0.000 2.295 203 V HA -0.122 3.990 4.120 -0.013 0.000 0.246 203 V C 3.129 179.143 176.094 -0.135 0.000 1.049 203 V CA 2.362 64.509 62.300 -0.254 0.000 1.024 203 V CB -1.628 29.761 31.823 -0.724 0.000 0.648 203 V HN 1.070 nan 8.190 nan 0.000 0.447 204 A N -0.526 122.282 122.820 -0.020 0.000 1.933 204 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 204 A C 2.163 179.756 177.584 0.016 0.000 1.175 204 A CA 1.953 54.018 52.037 0.046 0.000 0.628 204 A CB -0.434 18.628 19.000 0.104 0.000 0.814 204 A HN 0.645 nan 8.150 nan 0.000 0.444 205 E N -1.174 119.030 120.200 0.006 0.000 2.107 205 E HA -0.141 4.201 4.350 -0.013 0.000 0.191 205 E C 2.060 178.654 176.600 -0.011 0.000 0.982 205 E CA 0.905 57.308 56.400 0.005 0.000 0.809 205 E CB -0.359 29.347 29.700 0.010 0.000 0.756 205 E HN 0.710 nan 8.360 nan 0.000 0.459 206 C N 1.216 120.497 119.300 -0.032 0.000 2.413 206 C HA -0.121 4.331 4.460 -0.013 0.000 0.276 206 C C 2.556 177.522 174.990 -0.041 0.000 1.236 206 C CA 0.966 59.957 59.018 -0.045 0.000 1.735 206 C CB -0.740 26.957 27.740 -0.072 0.000 2.031 206 C HN 0.336 nan 8.230 nan 0.000 0.474 207 R N -0.044 120.433 120.500 -0.040 0.000 2.120 207 R HA -0.088 4.244 4.340 -0.013 0.000 0.234 207 R C 2.114 178.408 176.300 -0.011 0.000 1.123 207 R CA 1.635 57.719 56.100 -0.026 0.000 0.975 207 R CB -0.367 29.924 30.300 -0.014 0.000 0.866 207 R HN 0.523 nan 8.270 nan 0.000 0.446 208 V N 1.476 121.389 119.914 -0.002 0.000 2.270 208 V HA -0.226 3.886 4.120 -0.013 0.000 0.245 208 V C 2.277 178.374 176.094 0.005 0.000 1.043 208 V CA 1.663 63.969 62.300 0.009 0.000 1.014 208 V CB -0.390 31.444 31.823 0.018 0.000 0.645 208 V HN 0.293 nan 8.190 nan 0.000 0.447 209 L N -0.501 120.719 121.223 -0.005 0.000 2.127 209 L HA -0.257 4.075 4.340 -0.013 0.000 0.211 209 L C 2.628 179.487 176.870 -0.019 0.000 1.089 209 L CA 1.615 56.448 54.840 -0.012 0.000 0.757 209 L CB -0.702 41.340 42.059 -0.029 0.000 0.899 209 L HN 0.430 nan 8.230 nan 0.000 0.434 210 Q N 0.230 120.014 119.800 -0.028 0.000 2.049 210 Q HA -0.177 4.155 4.340 -0.013 0.000 0.198 210 Q C 2.194 178.180 176.000 -0.024 0.000 0.971 210 Q CA 1.264 57.045 55.803 -0.038 0.000 0.833 210 Q CB -0.052 28.657 28.738 -0.049 0.000 0.896 210 Q HN 0.435 nan 8.270 nan 0.000 0.434 211 K N 0.574 120.967 120.400 -0.012 0.000 2.211 211 K HA -0.097 4.215 4.320 -0.013 0.000 0.204 211 K C 1.793 178.398 176.600 0.010 0.000 1.047 211 K CA 0.817 57.103 56.287 -0.002 0.000 0.935 211 K CB -0.027 32.476 32.500 0.005 0.000 0.728 211 K HN 0.204 nan 8.250 nan 0.000 0.452 212 L N -0.426 120.807 121.223 0.017 0.000 2.552 212 L HA 0.040 4.372 4.340 -0.013 0.000 0.227 212 L C 1.061 177.951 176.870 0.033 0.000 1.146 212 L CA 0.538 55.400 54.840 0.037 0.000 0.858 212 L CB -0.171 41.921 42.059 0.055 0.000 0.969 212 L HN 0.469 nan 8.230 nan 0.000 0.451 213 G N 0.158 108.965 108.800 0.012 0.000 2.130 213 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.216 213 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.216 213 G C 0.227 175.131 174.900 0.005 0.000 0.999 213 G CA -0.053 45.051 45.100 0.007 0.000 0.686 213 G HN 0.462 nan 8.290 nan 0.000 0.515 214 A N -0.430 122.388 122.820 -0.004 0.000 2.302 214 A HA 0.704 5.016 4.320 -0.013 0.000 0.285 214 A C 0.914 178.484 177.584 -0.024 0.000 1.105 214 A CA 0.385 52.418 52.037 -0.006 0.000 0.816 214 A CB 0.628 19.612 19.000 -0.027 0.000 1.067 214 A HN 0.144 nan 8.150 nan 0.000 0.489 215 D N 0.029 120.438 120.400 0.016 0.000 2.431 215 D HA 0.332 4.963 4.640 -0.013 0.000 0.227 215 D C 0.502 176.886 176.300 0.140 0.000 1.030 215 D CA 1.278 55.293 54.000 0.026 0.000 0.897 215 D CB 0.625 41.520 40.800 0.158 0.000 1.058 215 D HN 0.661 nan 8.370 nan 0.000 0.500 216 A N 0.623 123.514 122.820 0.117 0.000 2.498 216 A HA 0.605 4.917 4.320 -0.013 0.000 0.298 216 A C -1.390 176.094 177.584 -0.167 0.000 1.075 216 A CA -0.586 51.498 52.037 0.078 0.000 0.714 216 A CB 2.552 21.664 19.000 0.186 0.000 1.299 216 A HN -0.062 nan 8.150 nan 0.000 0.407 217 V N 0.949 120.752 119.914 -0.186 0.000 2.638 217 V HA 0.881 4.993 4.120 -0.013 0.000 0.306 217 V C 0.171 176.106 176.094 -0.264 0.000 1.052 217 V CA 0.711 62.812 62.300 -0.332 0.000 0.885 217 V CB 1.645 33.379 31.823 -0.149 0.000 0.999 217 V HN 1.750 nan 8.190 nan 0.000 0.424 218 G N 4.541 113.089 108.800 -0.420 0.000 2.866 218 G HA2 0.563 4.515 3.960 -0.013 0.000 0.289 218 G HA3 0.563 4.515 3.960 -0.013 0.000 0.289 218 G C -0.645 174.323 174.900 0.113 0.000 1.396 218 G CA -0.662 44.455 45.100 0.029 0.000 0.848 218 G HN 0.662 nan 8.290 nan 0.000 0.515 219 M N 1.147 120.899 119.600 0.254 0.000 2.692 219 M HA 0.313 4.785 4.480 -0.013 0.000 0.372 219 M C 0.386 176.869 176.300 0.304 0.000 1.192 219 M CA -0.309 55.148 55.300 0.262 0.000 0.928 219 M CB 0.764 33.555 32.600 0.319 0.000 1.366 219 M HN 0.580 nan 8.290 nan 0.000 0.517 220 S N -2.549 113.330 115.700 0.297 0.000 3.070 220 S HA 0.653 5.115 4.470 -0.013 0.000 0.320 220 S C 0.570 175.191 174.600 0.036 0.000 1.215 220 S CA 0.262 58.546 58.200 0.141 0.000 0.956 220 S CB 1.649 64.914 63.200 0.108 0.000 1.337 220 S HN 0.231 nan 8.310 nan 0.000 0.639 221 T N 0.335 114.828 114.554 -0.102 0.000 12.940 221 T HA -0.287 4.055 4.350 -0.013 0.000 0.419 221 T C 1.415 176.022 174.700 -0.156 0.000 1.444 221 T CA 1.814 63.799 62.100 -0.192 0.000 2.373 221 T CB -2.322 66.301 68.868 -0.409 0.000 2.821 221 T HN 1.087 nan 8.240 nan 0.000 0.696 222 V N 3.185 123.009 119.914 -0.151 0.000 2.277 222 V HA -0.209 3.903 4.120 -0.013 0.000 0.253 222 V C -0.153 175.841 176.094 -0.166 0.000 1.067 222 V CA 2.935 65.097 62.300 -0.229 0.000 1.047 222 V CB -1.696 29.913 31.823 -0.358 0.000 0.649 222 V HN 0.465 nan 8.190 nan 0.000 0.447 223 P HA -0.118 nan 4.420 nan 0.000 0.215 223 P C 1.563 178.800 177.300 -0.105 0.000 1.157 223 P CA 1.338 64.375 63.100 -0.104 0.000 0.863 223 P CB -0.009 31.635 31.700 -0.093 0.000 0.787 224 E N -0.673 119.457 120.200 -0.116 0.000 2.077 224 E HA -0.124 4.218 4.350 -0.013 0.000 0.193 224 E C 2.012 178.552 176.600 -0.099 0.000 0.989 224 E CA 0.975 57.305 56.400 -0.118 0.000 0.800 224 E CB -1.214 28.413 29.700 -0.121 0.000 0.746 224 E HN -0.009 nan 8.360 nan 0.000 0.452 225 V N 0.940 120.800 119.914 -0.089 0.000 2.332 225 V HA -0.265 3.847 4.120 -0.013 0.000 0.248 225 V C 2.156 178.211 176.094 -0.065 0.000 1.055 225 V CA 1.666 63.914 62.300 -0.087 0.000 1.038 225 V CB -0.427 31.369 31.823 -0.046 0.000 0.651 225 V HN 0.277 nan 8.190 nan 0.000 0.450 226 I N -0.402 120.148 120.570 -0.033 0.000 2.226 226 I HA -0.194 3.968 4.170 -0.013 0.000 0.245 226 I C 2.308 178.405 176.117 -0.035 0.000 1.100 226 I CA 1.193 62.487 61.300 -0.011 0.000 1.374 226 I CB -0.338 37.655 38.000 -0.011 0.000 1.057 226 I HN 0.154 nan 8.210 nan 0.000 0.413 227 V N 0.871 120.738 119.914 -0.078 0.000 2.453 227 V HA -0.228 3.884 4.120 -0.013 0.000 0.247 227 V C 2.676 178.717 176.094 -0.088 0.000 1.048 227 V CA 1.716 63.953 62.300 -0.105 0.000 1.049 227 V CB -0.975 30.744 31.823 -0.173 0.000 0.672 227 V HN 0.461 nan 8.190 nan 0.000 0.457 228 A N 0.397 123.165 122.820 -0.087 0.000 1.851 228 A HA -0.221 4.091 4.320 -0.013 0.000 0.216 228 A C 2.360 179.907 177.584 -0.062 0.000 1.195 228 A CA 1.730 53.724 52.037 -0.073 0.000 0.622 228 A CB -0.540 18.423 19.000 -0.062 0.000 0.831 228 A HN 0.380 nan 8.150 nan 0.000 0.444 229 R N -0.648 119.819 120.500 -0.054 0.000 2.103 229 R HA -0.165 4.167 4.340 -0.013 0.000 0.242 229 R C 2.109 178.402 176.300 -0.012 0.000 1.142 229 R CA 1.644 57.719 56.100 -0.041 0.000 0.960 229 R CB -1.347 28.926 30.300 -0.045 0.000 0.858 229 R HN 0.868 nan 8.270 nan 0.000 0.439 230 H N -0.500 118.514 119.070 -0.093 0.000 2.489 230 H HA -0.078 4.471 4.556 -0.012 0.000 0.293 230 H C 1.232 176.489 175.328 -0.119 0.000 1.066 230 H CA 1.276 57.270 56.048 -0.090 0.000 1.305 230 H CB 0.310 30.011 29.762 -0.102 0.000 1.386 230 H HN 0.142 nan 8.280 nan 0.000 0.551 231 C N -0.409 118.778 119.300 -0.188 0.000 2.563 231 C HA 0.226 4.678 4.460 -0.013 0.000 0.268 231 C C 1.952 176.801 174.990 -0.235 0.000 1.365 231 C CA 0.858 59.669 59.018 -0.344 0.000 1.754 231 C CB -0.123 27.386 27.740 -0.384 0.000 1.932 231 C HN 0.890 nan 8.230 nan 0.000 0.536 232 G N -0.330 108.399 108.800 -0.117 0.000 2.179 232 G HA2 -0.151 3.801 3.960 -0.013 0.000 0.220 232 G HA3 -0.151 3.801 3.960 -0.013 0.000 0.220 232 G C 0.083 174.979 174.900 -0.005 0.000 0.990 232 G CA -0.389 44.682 45.100 -0.048 0.000 0.646 232 G HN 0.325 nan 8.290 nan 0.000 0.517 233 L N 0.661 121.881 121.223 -0.005 0.000 2.483 233 L HA 0.289 4.621 4.340 -0.013 0.000 0.275 233 L C 1.303 178.174 176.870 0.002 0.000 1.220 233 L CA 0.175 55.028 54.840 0.021 0.000 0.833 233 L CB 0.494 42.567 42.059 0.024 0.000 1.102 233 L HN 0.444 nan 8.230 nan 0.000 0.490 234 R N 1.094 121.604 120.500 0.016 0.000 2.349 234 R HA 0.540 4.872 4.340 -0.013 0.000 0.299 234 R C -1.385 174.928 176.300 0.020 0.000 1.027 234 R CA -0.463 55.648 56.100 0.017 0.000 0.958 234 R CB 1.158 31.477 30.300 0.031 0.000 1.047 234 R HN 0.403 nan 8.270 nan 0.000 0.468 235 V N 5.725 125.644 119.914 0.009 0.000 2.531 235 V HA 0.481 4.593 4.120 -0.013 0.000 0.301 235 V C -1.066 175.109 176.094 0.136 0.000 1.034 235 V CA -0.717 61.584 62.300 0.002 0.000 0.865 235 V CB 1.371 33.095 31.823 -0.165 0.000 0.995 235 V HN 0.699 nan 8.190 nan 0.000 0.424 236 F N 3.201 123.178 119.950 0.045 0.000 2.578 236 F HA 0.953 5.473 4.527 -0.013 0.000 0.311 236 F C 0.052 175.940 175.800 0.146 0.000 1.094 236 F CA -0.365 57.713 58.000 0.130 0.000 0.923 236 F CB 2.216 41.264 39.000 0.081 0.000 1.230 236 F HN 0.705 nan 8.300 nan 0.000 0.450 237 G N 3.751 111.986 108.800 -0.941 0.000 2.646 237 G HA2 0.637 4.589 3.960 -0.013 0.000 0.291 237 G HA3 0.637 4.589 3.960 -0.013 0.000 0.291 237 G C -2.230 172.297 174.900 -0.622 0.000 1.445 237 G CA -0.555 44.067 45.100 -0.798 0.000 0.814 237 G HN 1.034 nan 8.290 nan 0.000 0.495 238 F N -1.232 118.430 119.950 -0.481 0.000 2.686 238 F HA 0.877 5.397 4.527 -0.012 0.000 0.311 238 F C -0.543 175.163 175.800 -0.156 0.000 1.128 238 F CA -1.365 56.476 58.000 -0.264 0.000 0.946 238 F CB 1.512 40.437 39.000 -0.126 0.000 1.336 238 F HN 0.475 nan 8.300 nan 0.000 0.457 239 S N 1.591 117.352 115.700 0.102 0.000 2.513 239 S HA 0.664 5.126 4.470 -0.013 0.000 0.299 239 S C -1.524 173.165 174.600 0.148 0.000 1.087 239 S CA -0.610 57.629 58.200 0.065 0.000 1.012 239 S CB 1.820 65.089 63.200 0.115 0.000 1.044 239 S HN 0.819 nan 8.310 nan 0.000 0.485 240 L N 4.077 125.377 121.223 0.127 0.000 2.255 240 L HA 0.485 4.817 4.340 -0.013 0.000 0.289 240 L C -0.837 176.069 176.870 0.059 0.000 1.046 240 L CA -0.437 54.468 54.840 0.109 0.000 0.816 240 L CB 0.048 42.189 42.059 0.136 0.000 1.197 240 L HN 0.499 nan 8.230 nan 0.000 0.427 241 I N 5.441 126.016 120.570 0.008 0.000 2.574 241 I HA 0.021 4.183 4.170 -0.013 0.000 0.291 241 I C 1.515 177.650 176.117 0.030 0.000 1.131 241 I CA 0.441 61.754 61.300 0.021 0.000 1.352 241 I CB -0.201 37.797 38.000 -0.004 0.000 1.431 241 I HN 0.795 nan 8.210 nan 0.000 0.543 242 T N 2.184 116.762 114.554 0.040 0.000 3.081 242 T HA 0.111 4.453 4.350 -0.013 0.000 0.250 242 T C 0.531 175.234 174.700 0.005 0.000 1.100 242 T CA -0.189 61.929 62.100 0.030 0.000 1.038 242 T CB -0.040 68.852 68.868 0.041 0.000 0.962 242 T HN 0.686 nan 8.240 nan 0.000 0.516 243 N N -0.266 118.434 118.700 0.000 0.000 3.265 243 N HA 0.161 4.893 4.740 -0.013 0.000 0.235 243 N C -2.140 173.359 175.510 -0.019 0.000 1.343 243 N CA -0.826 52.205 53.050 -0.031 0.000 0.904 243 N CB 1.272 39.704 38.487 -0.092 0.000 1.492 243 N HN 0.063 nan 8.380 nan 0.000 0.504 244 K N 1.145 121.526 120.400 -0.031 0.000 2.263 244 K HA 0.326 4.638 4.320 -0.013 0.000 0.272 244 K C 0.248 176.811 176.600 -0.062 0.000 1.033 244 K CA -0.850 55.424 56.287 -0.022 0.000 0.884 244 K CB 1.810 34.302 32.500 -0.012 0.000 1.107 244 K HN 0.493 nan 8.250 nan 0.000 0.460 245 V N 1.699 121.575 119.914 -0.063 0.000 2.694 245 V HA 0.065 4.177 4.120 -0.013 0.000 0.306 245 V C 0.525 176.563 176.094 -0.093 0.000 1.054 245 V CA -0.582 61.665 62.300 -0.088 0.000 1.161 245 V CB -0.081 31.703 31.823 -0.066 0.000 0.916 245 V HN 0.476 nan 8.190 nan 0.000 0.490 246 I N 6.566 127.068 120.570 -0.113 0.000 2.662 246 I HA 0.063 4.225 4.170 -0.013 0.000 0.285 246 I C 0.927 176.958 176.117 -0.143 0.000 1.161 246 I CA 0.530 61.757 61.300 -0.121 0.000 1.415 246 I CB 0.376 38.299 38.000 -0.128 0.000 1.385 246 I HN 0.996 nan 8.210 nan 0.000 0.552 247 M N 3.964 123.479 119.600 -0.141 0.000 2.412 247 M HA 0.357 4.829 4.480 -0.013 0.000 0.315 247 M C -0.622 175.562 176.300 -0.193 0.000 1.092 247 M CA -0.300 54.906 55.300 -0.156 0.000 0.974 247 M CB 0.507 33.044 32.600 -0.104 0.000 1.437 247 M HN 0.506 nan 8.290 nan 0.000 0.524 248 D N -0.429 119.839 120.400 -0.220 0.000 2.756 248 D HA 0.150 4.782 4.640 -0.013 0.000 0.226 248 D C -0.639 175.516 176.300 -0.242 0.000 1.186 248 D CA -0.577 53.308 54.000 -0.192 0.000 0.845 248 D CB 0.750 41.513 40.800 -0.061 0.000 1.610 248 D HN 0.187 nan 8.370 nan 0.000 0.465 249 Y N 0.366 120.660 120.300 -0.011 0.000 2.561 249 Y HA -0.009 4.533 4.550 -0.014 0.000 0.291 249 Y C 1.980 177.874 175.900 -0.010 0.000 1.141 249 Y CA 0.619 58.713 58.100 -0.009 0.000 1.303 249 Y CB 0.124 38.580 38.460 -0.007 0.000 1.015 249 Y HN 0.394 nan 8.280 nan 0.000 0.547 250 E N 0.076 120.337 120.200 0.102 0.000 2.072 250 E HA -0.086 4.256 4.350 -0.013 0.000 0.190 250 E C 1.082 177.698 176.600 0.026 0.000 0.982 250 E CA 0.541 56.977 56.400 0.059 0.000 0.803 250 E CB -0.218 29.506 29.700 0.040 0.000 0.755 250 E HN 0.051 nan 8.360 nan 0.000 0.453 251 S N 0.189 115.889 115.700 -0.000 0.000 2.563 251 S HA -0.024 4.438 4.470 -0.013 0.000 0.294 251 S C 0.358 174.951 174.600 -0.012 0.000 1.279 251 S CA -0.079 58.111 58.200 -0.016 0.000 1.069 251 S CB 0.139 63.315 63.200 -0.040 0.000 0.828 251 S HN 0.214 nan 8.310 nan 0.000 0.497 252 L N 4.628 125.845 121.223 -0.011 0.000 3.073 252 L HA 0.391 4.723 4.340 -0.013 0.000 0.242 252 L C 0.496 177.354 176.870 -0.019 0.000 1.317 252 L CA -0.034 54.801 54.840 -0.008 0.000 1.081 252 L CB -0.066 41.992 42.059 -0.001 0.000 1.456 252 L HN 0.636 nan 8.230 nan 0.000 0.525 253 E N 1.065 121.245 120.200 -0.033 0.000 2.227 253 E HA 0.524 4.866 4.350 -0.013 0.000 0.268 253 E C -0.841 175.721 176.600 -0.063 0.000 0.907 253 E CA -0.700 55.672 56.400 -0.046 0.000 0.786 253 E CB 2.932 32.601 29.700 -0.053 0.000 1.191 253 E HN 0.092 nan 8.360 nan 0.000 0.411 254 K N 0.585 120.940 120.400 -0.076 0.000 2.468 254 K HA 0.494 4.806 4.320 -0.013 0.000 0.252 254 K C -0.896 175.599 176.600 -0.175 0.000 0.932 254 K CA -0.690 55.537 56.287 -0.101 0.000 0.794 254 K CB 2.266 34.734 32.500 -0.053 0.000 1.241 254 K HN 0.545 nan 8.250 nan 0.000 0.428 255 A N 2.669 125.302 122.820 -0.312 0.000 2.511 255 A HA 0.231 4.543 4.320 -0.013 0.000 0.242 255 A C -0.343 176.907 177.584 -0.556 0.000 1.069 255 A CA 0.091 51.764 52.037 -0.608 0.000 0.763 255 A CB -0.465 17.849 19.000 -1.142 0.000 1.001 255 A HN 0.910 nan 8.150 nan 0.000 0.498 256 N N -0.138 118.334 118.700 -0.381 0.000 2.405 256 N HA 0.321 5.053 4.740 -0.013 0.000 0.274 256 N C -0.419 175.127 175.510 0.059 0.000 1.170 256 N CA -0.485 52.543 53.050 -0.037 0.000 0.848 256 N CB 1.167 39.646 38.487 -0.013 0.000 1.629 256 N HN 0.347 nan 8.380 nan 0.000 0.481 257 D N -0.243 120.271 120.400 0.189 0.000 2.309 257 D HA -0.121 4.511 4.640 -0.013 0.000 0.212 257 D C 0.915 177.258 176.300 0.071 0.000 0.968 257 D CA 1.204 55.291 54.000 0.145 0.000 0.882 257 D CB 0.354 41.216 40.800 0.104 0.000 0.918 257 D HN 0.507 nan 8.370 nan 0.000 0.503 258 E N 0.414 120.642 120.200 0.046 0.000 2.028 258 E HA -0.147 4.195 4.350 -0.013 0.000 0.190 258 E C 1.947 178.558 176.600 0.018 0.000 0.984 258 E CA 0.568 56.985 56.400 0.027 0.000 0.800 258 E CB -0.387 29.324 29.700 0.017 0.000 0.758 258 E HN 0.437 nan 8.360 nan 0.000 0.448 259 E N 0.996 121.196 120.200 0.000 0.000 2.058 259 E HA -0.131 4.211 4.350 -0.013 0.000 0.194 259 E C 2.270 178.873 176.600 0.005 0.000 0.997 259 E CA 0.858 57.252 56.400 -0.011 0.000 0.801 259 E CB 0.003 29.675 29.700 -0.046 0.000 0.746 259 E HN 0.014 nan 8.360 nan 0.000 0.450 260 V N 1.533 121.456 119.914 0.015 0.000 2.282 260 V HA -0.287 3.825 4.120 -0.013 0.000 0.249 260 V C 2.635 178.759 176.094 0.050 0.000 1.057 260 V CA 1.688 64.013 62.300 0.042 0.000 1.032 260 V CB -0.538 31.336 31.823 0.085 0.000 0.645 260 V HN 0.256 nan 8.190 nan 0.000 0.447 261 L N -0.284 120.968 121.223 0.049 0.000 2.109 261 L HA -0.068 4.264 4.340 -0.013 0.000 0.207 261 L C 2.715 179.609 176.870 0.040 0.000 1.086 261 L CA 1.216 56.084 54.840 0.048 0.000 0.760 261 L CB -0.781 41.306 42.059 0.045 0.000 0.910 261 L HN 0.348 nan 8.230 nan 0.000 0.437 262 A N 0.383 123.222 122.820 0.032 0.000 1.877 262 A HA -0.199 4.113 4.320 -0.013 0.000 0.216 262 A C 2.543 180.145 177.584 0.030 0.000 1.186 262 A CA 1.857 53.910 52.037 0.026 0.000 0.620 262 A CB -0.772 18.239 19.000 0.018 0.000 0.822 262 A HN 0.380 nan 8.150 nan 0.000 0.443 263 A N -0.616 122.222 122.820 0.030 0.000 1.933 263 A HA 0.122 4.434 4.320 -0.013 0.000 0.218 263 A C 2.380 179.992 177.584 0.047 0.000 1.175 263 A CA 1.901 53.959 52.037 0.034 0.000 0.628 263 A CB -1.331 17.687 19.000 0.030 0.000 0.814 263 A HN 0.770 nan 8.150 nan 0.000 0.444 264 G N -0.222 108.609 108.800 0.052 0.000 2.432 264 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.219 264 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.219 264 G C 1.598 176.534 174.900 0.060 0.000 1.135 264 G CA 1.428 46.566 45.100 0.063 0.000 0.767 264 G HN 0.554 nan 8.290 nan 0.000 0.550 265 K N 0.352 120.782 120.400 0.049 0.000 2.026 265 K HA -0.044 4.268 4.320 -0.013 0.000 0.208 265 K C 2.538 179.164 176.600 0.044 0.000 1.048 265 K CA 1.487 57.801 56.287 0.044 0.000 0.929 265 K CB -0.345 32.176 32.500 0.035 0.000 0.713 265 K HN 0.266 nan 8.250 nan 0.000 0.439 266 Q N -0.610 119.215 119.800 0.041 0.000 2.123 266 Q HA 0.127 4.459 4.340 -0.013 0.000 0.199 266 Q C 1.672 177.702 176.000 0.049 0.000 0.966 266 Q CA 1.587 57.413 55.803 0.039 0.000 0.845 266 Q CB -0.090 28.668 28.738 0.033 0.000 0.907 266 Q HN 0.431 nan 8.270 nan 0.000 0.439 267 A N 0.006 122.862 122.820 0.060 0.000 2.238 267 A HA 0.327 4.639 4.320 -0.013 0.000 0.208 267 A C 1.787 179.427 177.584 0.093 0.000 1.177 267 A CA 0.707 52.791 52.037 0.078 0.000 0.804 267 A CB -0.556 18.496 19.000 0.087 0.000 0.823 267 A HN 0.332 nan 8.150 nan 0.000 0.482 268 A N 1.078 123.946 122.820 0.079 0.000 1.953 268 A HA -0.306 4.006 4.320 -0.013 0.000 0.212 268 A C 2.068 179.707 177.584 0.091 0.000 1.250 268 A CA 2.375 54.461 52.037 0.082 0.000 0.726 268 A CB -0.998 18.039 19.000 0.062 0.000 0.837 268 A HN 0.638 nan 8.150 nan 0.000 0.481 269 Q N 0.092 119.935 119.800 0.072 0.000 2.248 269 Q HA -0.191 4.141 4.340 -0.013 0.000 0.208 269 Q C 1.707 177.758 176.000 0.086 0.000 0.984 269 Q CA 2.205 58.050 55.803 0.070 0.000 0.875 269 Q CB -0.599 28.167 28.738 0.048 0.000 0.910 269 Q HN 0.780 nan 8.270 nan 0.000 0.433 270 K N 0.006 120.459 120.400 0.089 0.000 2.097 270 K HA -0.123 4.189 4.320 -0.013 0.000 0.206 270 K C 1.568 178.270 176.600 0.170 0.000 1.049 270 K CA 1.138 57.486 56.287 0.101 0.000 0.933 270 K CB -0.042 32.517 32.500 0.098 0.000 0.717 270 K HN 0.231 nan 8.250 nan 0.000 0.442 271 L N 1.384 122.725 121.223 0.195 0.000 2.131 271 L HA -0.063 4.269 4.340 -0.013 0.000 0.206 271 L C 2.046 179.076 176.870 0.267 0.000 1.087 271 L CA 1.492 56.501 54.840 0.281 0.000 0.767 271 L CB -0.315 41.935 42.059 0.320 0.000 0.917 271 L HN 0.189 nan 8.230 nan 0.000 0.441 272 E N -0.669 119.642 120.200 0.186 0.000 2.085 272 E HA -0.278 4.064 4.350 -0.013 0.000 0.194 272 E C 2.113 178.797 176.600 0.140 0.000 0.994 272 E CA 1.330 57.817 56.400 0.145 0.000 0.801 272 E CB -0.131 29.629 29.700 0.101 0.000 0.743 272 E HN 0.604 nan 8.360 nan 0.000 0.453 273 Q N 0.312 120.198 119.800 0.143 0.000 1.967 273 Q HA -0.170 4.162 4.340 -0.013 0.000 0.202 273 Q C 2.073 178.191 176.000 0.196 0.000 0.985 273 Q CA 1.514 57.395 55.803 0.130 0.000 0.839 273 Q CB -0.424 28.372 28.738 0.096 0.000 0.906 273 Q HN 0.289 nan 8.270 nan 0.000 0.423 274 F N 1.002 120.986 119.950 0.058 0.000 2.063 274 F HA -0.348 4.171 4.527 -0.013 0.000 0.298 274 F C 2.100 177.942 175.800 0.071 0.000 1.109 274 F CA 1.222 59.260 58.000 0.063 0.000 1.212 274 F CB 0.014 39.046 39.000 0.054 0.000 0.973 274 F HN -0.111 nan 8.300 nan 0.000 0.480 275 V N -0.777 119.174 119.914 0.061 0.000 2.295 275 V HA -0.310 3.802 4.120 -0.013 0.000 0.246 275 V C 2.464 178.560 176.094 0.004 0.000 1.049 275 V CA 1.962 64.262 62.300 0.000 0.000 1.024 275 V CB -0.933 30.984 31.823 0.156 0.000 0.648 275 V HN 0.484 nan 8.190 nan 0.000 0.447 276 S N -0.223 115.507 115.700 0.050 0.000 2.359 276 S HA -0.185 4.277 4.470 -0.013 0.000 0.224 276 S C 1.897 176.509 174.600 0.020 0.000 1.035 276 S CA 2.028 60.252 58.200 0.039 0.000 1.018 276 S CB -0.379 62.853 63.200 0.053 0.000 0.876 276 S HN 0.520 nan 8.310 nan 0.000 0.448 277 I N 1.265 121.852 120.570 0.028 0.000 2.252 277 I HA -0.105 4.057 4.170 -0.013 0.000 0.245 277 I C 2.309 178.411 176.117 -0.025 0.000 1.102 277 I CA 0.597 61.909 61.300 0.019 0.000 1.385 277 I CB -0.335 37.700 38.000 0.058 0.000 1.064 277 I HN 0.315 nan 8.210 nan 0.000 0.414 278 L N 0.613 121.782 121.223 -0.090 0.000 2.187 278 L HA -0.219 4.113 4.340 -0.013 0.000 0.213 278 L C 2.537 179.334 176.870 -0.121 0.000 1.100 278 L CA 1.849 56.580 54.840 -0.182 0.000 0.765 278 L CB -0.679 41.150 42.059 -0.384 0.000 0.904 278 L HN 0.296 nan 8.230 nan 0.000 0.437 279 M N -0.527 119.035 119.600 -0.064 0.000 2.089 279 M HA -0.225 4.247 4.480 -0.013 0.000 0.257 279 M C 2.370 178.654 176.300 -0.027 0.000 1.071 279 M CA 2.005 57.286 55.300 -0.031 0.000 1.096 279 M CB -1.449 31.151 32.600 -0.000 0.000 1.330 279 M HN 0.332 nan 8.290 nan 0.000 0.403 280 A N -0.639 122.169 122.820 -0.020 0.000 2.076 280 A HA -0.091 4.221 4.320 -0.013 0.000 0.220 280 A C 2.284 179.853 177.584 -0.026 0.000 1.160 280 A CA 1.847 53.876 52.037 -0.013 0.000 0.653 280 A CB -0.666 18.330 19.000 -0.007 0.000 0.801 280 A HN 0.540 nan 8.150 nan 0.000 0.455 281 S N -0.565 115.105 115.700 -0.051 0.000 2.562 281 S HA 0.211 4.673 4.470 -0.013 0.000 0.221 281 S C 0.520 175.080 174.600 -0.067 0.000 0.975 281 S CA -0.048 58.114 58.200 -0.064 0.000 0.918 281 S CB -0.287 62.853 63.200 -0.100 0.000 0.772 281 S HN 0.502 nan 8.310 nan 0.000 0.531 282 I N 4.029 124.566 120.570 -0.055 0.000 2.371 282 I HA 0.189 4.351 4.170 -0.013 0.000 0.290 282 I C -1.503 174.604 176.117 -0.017 0.000 1.028 282 I CA -2.287 58.989 61.300 -0.040 0.000 1.345 282 I CB 0.850 38.833 38.000 -0.028 0.000 1.407 282 I HN 0.045 nan 8.210 nan 0.000 0.501 283 P HA 0.187 nan 4.420 nan 0.000 0.313 283 P C -0.863 176.441 177.300 0.007 0.000 1.332 283 P CA 0.208 63.307 63.100 -0.002 0.000 0.777 283 P CB 0.408 32.108 31.700 0.000 0.000 1.599 284 L N 0.000 121.230 121.223 0.011 0.000 2.949 284 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 284 L CA 0.000 54.850 54.840 0.018 0.000 0.813 284 L CB 0.000 42.072 42.059 0.023 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502