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 2f1o_1_E DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.634 176.094 -0.767 0.000 1.182 1 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 1 V CB 0.000 31.726 31.823 -0.161 0.000 1.184 2 G N -0.892 107.088 108.800 -1.366 0.000 2.482 2 G HA2 0.788 4.748 3.960 0.002 0.000 0.317 2 G HA3 0.788 4.748 3.960 0.002 0.000 0.317 2 G C -0.423 173.505 174.900 -1.621 0.000 1.241 2 G CA -0.564 43.540 45.100 -1.660 0.000 0.967 2 G HN 0.901 nan 8.290 nan 0.000 0.482 3 R N -0.229 119.545 120.500 -1.211 0.000 2.580 3 R HA 0.148 4.489 4.340 0.002 0.000 0.285 3 R C 0.091 176.184 176.300 -0.345 0.000 0.947 3 R CA -0.138 55.436 56.100 -0.877 0.000 1.102 3 R CB 1.041 31.042 30.300 -0.498 0.000 1.696 3 R HN 0.412 nan 8.270 nan 0.000 0.506 4 R N 0.646 121.095 120.500 -0.085 0.000 2.502 4 R HA 0.606 4.947 4.340 0.002 0.000 0.300 4 R C -1.375 175.139 176.300 0.356 0.000 0.984 4 R CA -0.425 55.775 56.100 0.167 0.000 0.882 4 R CB 2.292 32.625 30.300 0.055 0.000 1.180 4 R HN -0.018 nan 8.270 nan 0.000 0.444 5 A N 3.136 126.141 122.820 0.309 0.000 2.386 5 A HA 0.670 4.991 4.320 0.002 0.000 0.311 5 A C -1.470 176.113 177.584 -0.002 0.000 1.068 5 A CA -0.689 51.403 52.037 0.093 0.000 0.743 5 A CB 1.552 20.425 19.000 -0.212 0.000 1.258 5 A HN 0.561 nan 8.150 nan 0.000 0.429 6 L N 2.631 123.826 121.223 -0.048 0.000 2.356 6 L HA 0.728 5.069 4.340 0.002 0.000 0.277 6 L C -1.277 175.463 176.870 -0.215 0.000 0.996 6 L CA -0.215 54.568 54.840 -0.095 0.000 0.822 6 L CB 1.083 43.115 42.059 -0.044 0.000 1.256 6 L HN 0.560 nan 8.230 nan 0.000 0.413 7 I N 6.096 126.529 120.570 -0.228 0.000 2.307 7 I HA 0.348 4.519 4.170 0.002 0.000 0.289 7 I C -0.617 175.286 176.117 -0.358 0.000 1.021 7 I CA -0.805 60.325 61.300 -0.284 0.000 1.224 7 I CB 1.530 39.403 38.000 -0.212 0.000 1.376 7 I HN 0.302 nan 8.210 nan 0.000 0.470 8 V N 7.471 127.060 119.914 -0.542 0.000 2.364 8 V HA 0.341 4.462 4.120 0.002 0.000 0.272 8 V C -0.183 175.693 176.094 -0.364 0.000 1.036 8 V CA -0.545 61.389 62.300 -0.611 0.000 0.880 8 V CB 1.551 32.733 31.823 -1.068 0.000 0.991 8 V HN 0.465 nan 8.190 nan 0.000 0.460 9 L N 5.039 126.111 121.223 -0.252 0.000 2.341 9 L HA 0.903 5.244 4.340 0.002 0.000 0.278 9 L C 0.134 176.995 176.870 -0.015 0.000 1.005 9 L CA -0.181 54.604 54.840 -0.091 0.000 0.818 9 L CB 1.753 43.763 42.059 -0.081 0.000 1.259 9 L HN 0.645 nan 8.230 nan 0.000 0.418 10 A N 4.454 127.331 122.820 0.095 0.000 2.938 10 A HA 0.574 4.895 4.320 0.002 0.000 0.344 10 A C -1.068 176.659 177.584 0.239 0.000 1.142 10 A CA -0.296 51.846 52.037 0.175 0.000 0.841 10 A CB -0.409 18.639 19.000 0.080 0.000 1.083 10 A HN 0.771 nan 8.150 nan 0.000 0.479 11 H N 0.868 119.990 119.070 0.087 0.000 3.026 11 H HA 0.251 4.808 4.556 0.001 0.000 0.352 11 H C 0.818 175.908 175.328 -0.395 0.000 1.090 11 H CA 0.277 56.234 56.048 -0.151 0.000 1.268 11 H CB 2.404 32.145 29.762 -0.035 0.000 1.816 11 H HN 0.489 nan 8.280 nan 0.000 0.518 12 S N 2.728 117.934 115.700 -0.823 0.000 2.387 12 S HA -0.004 4.467 4.470 0.002 0.000 0.226 12 S C 0.272 174.821 174.600 -0.084 0.000 1.026 12 S CA 0.334 58.137 58.200 -0.662 0.000 0.972 12 S CB 0.221 62.919 63.200 -0.837 0.000 0.814 12 S HN 0.477 nan 8.310 nan 0.000 0.477 13 E N 1.719 122.013 120.200 0.156 0.000 2.229 13 E HA 0.307 4.658 4.350 0.002 0.000 0.283 13 E C 0.506 177.042 176.600 -0.108 0.000 1.030 13 E CA -0.444 55.978 56.400 0.037 0.000 0.836 13 E CB 0.768 30.518 29.700 0.083 0.000 1.068 13 E HN 0.295 nan 8.360 nan 0.000 0.401 14 R N 0.965 121.311 120.500 -0.257 0.000 2.280 14 R HA -0.039 4.302 4.340 0.002 0.000 0.207 14 R C 1.470 177.471 176.300 -0.498 0.000 1.043 14 R CA 0.740 56.438 56.100 -0.670 0.000 1.006 14 R CB -0.621 29.285 30.300 -0.657 0.000 0.885 14 R HN 0.505 nan 8.270 nan 0.000 0.467 15 T N -2.005 112.404 114.554 -0.242 0.000 3.122 15 T HA 0.077 4.428 4.350 0.002 0.000 0.250 15 T C 0.832 175.475 174.700 -0.096 0.000 1.067 15 T CA -0.186 61.831 62.100 -0.138 0.000 0.966 15 T CB 0.013 68.828 68.868 -0.089 0.000 1.002 15 T HN 0.131 nan 8.240 nan 0.000 0.542 16 S N 0.149 115.747 115.700 -0.169 0.000 2.614 16 S HA 0.414 4.885 4.470 0.002 0.000 0.265 16 S C 0.637 175.186 174.600 -0.085 0.000 1.303 16 S CA -0.833 57.222 58.200 -0.242 0.000 1.000 16 S CB 0.505 63.158 63.200 -0.912 0.000 0.935 16 S HN 0.176 nan 8.310 nan 0.000 0.551 17 F N 1.702 121.547 119.950 -0.174 0.000 2.325 17 F HA 0.072 4.600 4.527 0.002 0.000 0.299 17 F C 2.082 177.815 175.800 -0.111 0.000 1.090 17 F CA 1.199 59.138 58.000 -0.102 0.000 1.392 17 F CB -0.501 38.447 39.000 -0.086 0.000 1.053 17 F HN 0.659 nan 8.300 nan 0.000 0.521 18 N N -0.756 117.844 118.700 -0.167 0.000 2.188 18 N HA -0.244 4.497 4.740 0.002 0.000 0.184 18 N C 1.822 177.210 175.510 -0.204 0.000 1.018 18 N CA 1.319 54.251 53.050 -0.197 0.000 0.858 18 N CB -0.476 37.974 38.487 -0.062 0.000 0.989 18 N HN 0.431 nan 8.380 nan 0.000 0.426 19 Y N 1.536 121.664 120.300 -0.286 0.000 2.263 19 Y HA -0.038 4.513 4.550 0.002 0.000 0.292 19 Y C 2.316 178.101 175.900 -0.192 0.000 1.130 19 Y CA 1.360 59.342 58.100 -0.197 0.000 1.179 19 Y CB -0.176 38.177 38.460 -0.177 0.000 0.998 19 Y HN 0.017 nan 8.280 nan 0.000 0.532 20 A N -0.093 122.683 122.820 -0.074 0.000 2.067 20 A HA -0.142 4.179 4.320 0.002 0.000 0.219 20 A C 2.107 179.512 177.584 -0.297 0.000 1.158 20 A CA 1.518 53.467 52.037 -0.147 0.000 0.661 20 A CB -0.544 18.358 19.000 -0.164 0.000 0.801 20 A HN 0.487 nan 8.150 nan 0.000 0.452 21 M N -0.551 118.804 119.600 -0.407 0.000 2.193 21 M HA -0.043 4.438 4.480 0.002 0.000 0.265 21 M C 2.145 178.401 176.300 -0.073 0.000 1.071 21 M CA 1.404 56.543 55.300 -0.267 0.000 1.140 21 M CB -0.799 31.562 32.600 -0.398 0.000 1.369 21 M HN 0.470 nan 8.290 nan 0.000 0.423 22 K N 0.603 120.876 120.400 -0.211 0.000 2.026 22 K HA -0.186 4.135 4.320 0.002 0.000 0.208 22 K C 1.655 178.095 176.600 -0.267 0.000 1.048 22 K CA 1.353 57.499 56.287 -0.235 0.000 0.929 22 K CB -0.015 32.255 32.500 -0.384 0.000 0.713 22 K HN 0.182 nan 8.250 nan 0.000 0.439 23 E N 0.495 120.487 120.200 -0.347 0.000 2.051 23 E HA -0.147 4.204 4.350 0.002 0.000 0.192 23 E C 1.964 178.461 176.600 -0.171 0.000 0.991 23 E CA 1.263 57.513 56.400 -0.249 0.000 0.799 23 E CB -0.391 29.197 29.700 -0.186 0.000 0.748 23 E HN 0.425 nan 8.360 nan 0.000 0.449 24 A N 1.199 123.933 122.820 -0.143 0.000 1.972 24 A HA -0.098 4.223 4.320 0.002 0.000 0.219 24 A C 2.349 179.782 177.584 -0.251 0.000 1.169 24 A CA 2.070 54.025 52.037 -0.137 0.000 0.635 24 A CB -0.447 18.516 19.000 -0.062 0.000 0.810 24 A HN 0.261 nan 8.150 nan 0.000 0.446 25 A N -0.591 122.050 122.820 -0.298 0.000 2.016 25 A HA 0.340 4.661 4.320 0.002 0.000 0.217 25 A C 2.386 179.751 177.584 -0.364 0.000 1.162 25 A CA 1.560 53.298 52.037 -0.498 0.000 0.662 25 A CB -0.676 18.076 19.000 -0.414 0.000 0.812 25 A HN 0.897 nan 8.150 nan 0.000 0.450 26 A N -0.005 122.664 122.820 -0.252 0.000 1.897 26 A HA 0.289 4.610 4.320 0.002 0.000 0.215 26 A C 2.476 179.964 177.584 -0.160 0.000 1.181 26 A CA 1.679 53.597 52.037 -0.197 0.000 0.620 26 A CB -0.964 17.938 19.000 -0.164 0.000 0.821 26 A HN 0.889 nan 8.150 nan 0.000 0.443 27 A N 0.214 122.945 122.820 -0.149 0.000 1.845 27 A HA 0.115 4.436 4.320 0.002 0.000 0.215 27 A C 2.556 180.068 177.584 -0.120 0.000 1.195 27 A CA 2.408 54.380 52.037 -0.109 0.000 0.616 27 A CB -1.290 17.653 19.000 -0.095 0.000 0.832 27 A HN 1.130 nan 8.150 nan 0.000 0.443 28 A N -0.663 122.051 122.820 -0.176 0.000 1.892 28 A HA -0.126 4.195 4.320 0.002 0.000 0.218 28 A C 2.071 179.555 177.584 -0.166 0.000 1.188 28 A CA 1.999 53.923 52.037 -0.189 0.000 0.631 28 A CB -0.588 18.234 19.000 -0.297 0.000 0.822 28 A HN 0.405 nan 8.150 nan 0.000 0.447 29 L N -0.329 120.754 121.223 -0.234 0.000 2.005 29 L HA -0.102 4.239 4.340 0.002 0.000 0.207 29 L C 2.362 179.269 176.870 0.061 0.000 1.072 29 L CA 2.033 56.754 54.840 -0.199 0.000 0.744 29 L CB -1.409 40.372 42.059 -0.464 0.000 0.895 29 L HN 0.403 nan 8.230 nan 0.000 0.433 30 K N -0.114 120.291 120.400 0.009 0.000 2.127 30 K HA -0.269 4.052 4.320 0.002 0.000 0.208 30 K C 2.064 178.687 176.600 0.039 0.000 1.047 30 K CA 1.586 57.898 56.287 0.042 0.000 0.927 30 K CB -0.175 32.322 32.500 -0.005 0.000 0.716 30 K HN 0.220 nan 8.250 nan 0.000 0.450 31 K N 1.082 121.488 120.400 0.009 0.000 2.152 31 K HA -0.137 4.184 4.320 0.002 0.000 0.206 31 K C 1.483 178.103 176.600 0.033 0.000 1.048 31 K CA 1.193 57.484 56.287 0.007 0.000 0.933 31 K CB 0.225 32.715 32.500 -0.017 0.000 0.721 31 K HN -0.105 nan 8.250 nan 0.000 0.447 32 K N -0.578 119.875 120.400 0.087 0.000 2.404 32 K HA 0.057 4.378 4.320 0.002 0.000 0.194 32 K C 0.499 177.149 176.600 0.083 0.000 1.023 32 K CA 0.796 57.154 56.287 0.118 0.000 1.094 32 K CB 0.918 33.550 32.500 0.220 0.000 0.841 32 K HN 0.443 nan 8.250 nan 0.000 0.523 33 G N 1.139 109.984 108.800 0.075 0.000 2.164 33 G HA2 -0.195 3.766 3.960 0.002 0.000 0.212 33 G HA3 -0.195 3.766 3.960 0.002 0.000 0.212 33 G C -0.605 174.264 174.900 -0.052 0.000 1.031 33 G CA -0.377 44.715 45.100 -0.013 0.000 0.730 33 G HN 0.139 nan 8.290 nan 0.000 0.501 34 W N 0.267 121.513 121.300 -0.091 0.000 2.436 34 W HA 0.657 5.318 4.660 0.002 0.000 0.347 34 W C 0.679 177.145 176.519 -0.089 0.000 1.136 34 W CA -0.626 56.656 57.345 -0.105 0.000 1.286 34 W CB 0.879 30.270 29.460 -0.115 0.000 1.253 34 W HN 0.120 nan 8.180 nan 0.000 0.617 35 E N 1.217 121.527 120.200 0.184 0.000 2.146 35 E HA 0.348 4.699 4.350 0.002 0.000 0.282 35 E C -1.154 175.515 176.600 0.115 0.000 0.989 35 E CA -0.504 55.952 56.400 0.093 0.000 0.799 35 E CB 1.264 30.988 29.700 0.039 0.000 1.088 35 E HN 0.074 nan 8.360 nan 0.000 0.397 36 V N 4.172 124.119 119.914 0.055 0.000 2.378 36 V HA 0.311 4.432 4.120 0.002 0.000 0.288 36 V C -0.094 175.994 176.094 -0.011 0.000 1.016 36 V CA -0.820 61.484 62.300 0.007 0.000 0.840 36 V CB 1.483 33.281 31.823 -0.042 0.000 0.994 36 V HN 0.374 nan 8.190 nan 0.000 0.431 37 V N 4.646 124.552 119.914 -0.014 0.000 2.581 37 V HA 0.503 4.623 4.120 0.002 0.000 0.303 37 V C 0.051 176.114 176.094 -0.050 0.000 1.041 37 V CA -0.516 61.775 62.300 -0.015 0.000 0.907 37 V CB 2.086 33.916 31.823 0.011 0.000 0.994 37 V HN 0.956 nan 8.190 nan 0.000 0.442 38 E N 1.548 121.716 120.200 -0.054 0.000 2.243 38 E HA 0.613 4.964 4.350 0.002 0.000 0.260 38 E C -0.857 175.689 176.600 -0.090 0.000 0.985 38 E CA -0.647 55.697 56.400 -0.093 0.000 0.858 38 E CB 1.904 31.549 29.700 -0.091 0.000 1.210 38 E HN 0.473 nan 8.360 nan 0.000 0.411 39 S N 1.172 116.781 115.700 -0.152 0.000 2.293 39 S HA 0.040 4.511 4.470 0.002 0.000 0.154 39 S C -1.236 173.248 174.600 -0.193 0.000 1.602 39 S CA -0.489 57.604 58.200 -0.179 0.000 1.260 39 S CB 0.174 63.188 63.200 -0.310 0.000 1.270 39 S HN 0.414 nan 8.310 nan 0.000 0.416 40 D N 4.049 124.402 120.400 -0.079 0.000 2.608 40 D HA 0.123 4.764 4.640 0.002 0.000 0.224 40 D C 1.648 177.961 176.300 0.023 0.000 1.123 40 D CA -0.157 53.836 54.000 -0.013 0.000 1.030 40 D CB -0.052 40.785 40.800 0.062 0.000 1.093 40 D HN 0.513 nan 8.370 nan 0.000 0.497 41 L N 1.735 122.915 121.223 -0.071 0.000 2.040 41 L HA -0.346 3.995 4.340 0.002 0.000 0.228 41 L C 1.844 178.761 176.870 0.078 0.000 1.092 41 L CA 1.698 56.507 54.840 -0.051 0.000 0.805 41 L CB -0.828 41.131 42.059 -0.168 0.000 0.905 41 L HN 0.400 nan 8.230 nan 0.000 0.443 42 Y N -0.379 119.947 120.300 0.044 0.000 2.070 42 Y HA -0.307 4.244 4.550 0.002 0.000 0.280 42 Y C 2.668 178.614 175.900 0.077 0.000 1.148 42 Y CA 1.768 59.909 58.100 0.069 0.000 1.125 42 Y CB -0.674 37.826 38.460 0.065 0.000 0.975 42 Y HN 0.177 nan 8.280 nan 0.000 0.492 43 A N -0.048 122.919 122.820 0.245 0.000 1.892 43 A HA -0.299 4.022 4.320 0.002 0.000 0.218 43 A C 2.163 179.824 177.584 0.129 0.000 1.188 43 A CA 2.428 54.563 52.037 0.164 0.000 0.631 43 A CB -0.943 18.140 19.000 0.139 0.000 0.822 43 A HN 0.551 nan 8.150 nan 0.000 0.447 44 M N -1.518 118.158 119.600 0.127 0.000 2.549 44 M HA -0.026 4.455 4.480 0.002 0.000 0.260 44 M C 0.769 177.149 176.300 0.132 0.000 1.076 44 M CA 1.057 56.435 55.300 0.130 0.000 1.090 44 M CB -0.534 32.163 32.600 0.161 0.000 1.418 44 M HN 0.643 nan 8.290 nan 0.000 0.486 45 N N 0.450 119.218 118.700 0.113 0.000 2.758 45 N HA -0.214 4.527 4.740 0.002 0.000 0.248 45 N C -0.545 175.012 175.510 0.080 0.000 1.076 45 N CA -0.486 52.603 53.050 0.065 0.000 0.696 45 N CB -0.700 37.816 38.487 0.048 0.000 0.979 45 N HN 0.272 nan 8.380 nan 0.000 0.550 46 F N 1.771 121.707 119.950 -0.024 0.000 2.572 46 F HA 0.136 4.663 4.527 0.001 0.000 0.370 46 F C 0.773 176.562 175.800 -0.019 0.000 1.103 46 F CA -0.028 57.977 58.000 0.008 0.000 1.286 46 F CB 0.369 39.399 39.000 0.050 0.000 1.105 46 F HN 0.196 nan 8.300 nan 0.000 0.583 47 N N 7.571 125.854 118.700 -0.695 0.000 2.406 47 N HA 0.273 5.014 4.740 0.002 0.000 0.251 47 N C -2.167 173.021 175.510 -0.536 0.000 1.069 47 N CA -2.091 50.675 53.050 -0.474 0.000 0.947 47 N CB 0.860 39.120 38.487 -0.378 0.000 1.111 47 N HN 0.292 nan 8.380 nan 0.000 0.497 48 P HA 0.130 nan 4.420 nan 0.000 0.257 48 P C -0.622 176.666 177.300 -0.020 0.000 1.325 48 P CA 0.227 63.351 63.100 0.039 0.000 0.850 48 P CB 0.186 31.941 31.700 0.090 0.000 1.324 49 I N 2.589 123.106 120.570 -0.088 0.000 2.354 49 I HA 0.241 4.412 4.170 0.002 0.000 0.286 49 I C 1.182 177.242 176.117 -0.095 0.000 1.007 49 I CA -2.025 59.227 61.300 -0.079 0.000 1.167 49 I CB 0.957 38.916 38.000 -0.067 0.000 1.320 49 I HN -0.096 nan 8.210 nan 0.000 0.458 50 I N 4.320 124.802 120.570 -0.146 0.000 2.813 50 I HA 0.460 4.631 4.170 0.002 0.000 0.287 50 I C 0.475 176.526 176.117 -0.110 0.000 1.196 50 I CA 0.444 61.592 61.300 -0.253 0.000 1.421 50 I CB 0.774 38.311 38.000 -0.771 0.000 1.365 50 I HN 0.753 nan 8.210 nan 0.000 0.591 51 S N 3.688 119.442 115.700 0.089 0.000 2.656 51 S HA 0.317 4.787 4.470 0.002 0.000 0.265 51 S C 0.358 175.066 174.600 0.181 0.000 1.110 51 S CA -0.897 57.386 58.200 0.140 0.000 0.821 51 S CB 1.203 64.409 63.200 0.009 0.000 1.099 51 S HN 0.900 nan 8.310 nan 0.000 0.471 52 R N 0.558 120.931 120.500 -0.212 0.000 2.357 52 R HA 0.117 4.458 4.340 0.002 0.000 0.202 52 R C 0.807 177.010 176.300 -0.161 0.000 1.047 52 R CA 0.688 56.506 56.100 -0.471 0.000 1.034 52 R CB -0.602 29.159 30.300 -0.899 0.000 0.875 52 R HN 0.603 nan 8.270 nan 0.000 0.473 53 K N 0.769 121.128 120.400 -0.068 0.000 2.444 53 K HA 0.011 4.331 4.320 0.002 0.000 0.193 53 K C 0.272 176.879 176.600 0.012 0.000 1.024 53 K CA 0.387 56.650 56.287 -0.039 0.000 1.077 53 K CB 0.337 32.810 32.500 -0.045 0.000 0.833 53 K HN 0.110 nan 8.250 nan 0.000 0.517 54 D N 0.634 121.083 120.400 0.080 0.000 2.317 54 D HA 0.007 4.648 4.640 0.002 0.000 0.211 54 D C 0.055 176.407 176.300 0.086 0.000 0.966 54 D CA 0.721 54.791 54.000 0.117 0.000 0.876 54 D CB 0.183 41.143 40.800 0.266 0.000 0.927 54 D HN 0.090 nan 8.370 nan 0.000 0.519 55 I N 0.669 121.276 120.570 0.063 0.000 2.339 55 I HA 0.124 4.295 4.170 0.002 0.000 0.290 55 I C 0.269 176.401 176.117 0.024 0.000 0.994 55 I CA -0.536 60.797 61.300 0.055 0.000 1.191 55 I CB 1.686 39.722 38.000 0.060 0.000 1.343 55 I HN -0.254 nan 8.210 nan 0.000 0.458 56 T N 2.719 117.297 114.554 0.040 0.000 2.811 56 T HA 0.805 5.156 4.350 0.002 0.000 0.309 56 T C 0.310 174.962 174.700 -0.081 0.000 1.005 56 T CA -0.025 62.072 62.100 -0.005 0.000 0.955 56 T CB 0.487 69.367 68.868 0.020 0.000 0.970 56 T HN 1.116 nan 8.240 nan 0.000 0.496 57 G N 3.024 111.766 108.800 -0.096 0.000 2.250 57 G HA2 0.080 4.041 3.960 0.002 0.000 0.252 57 G HA3 0.080 4.041 3.960 0.002 0.000 0.252 57 G C -1.515 173.326 174.900 -0.099 0.000 1.325 57 G CA -1.172 43.839 45.100 -0.148 0.000 1.091 57 G HN 0.749 nan 8.290 nan 0.000 0.476 58 K N 0.581 120.920 120.400 -0.101 0.000 2.201 58 K HA 0.572 4.892 4.320 0.002 0.000 0.278 58 K C 0.174 176.763 176.600 -0.019 0.000 1.027 58 K CA -0.404 55.851 56.287 -0.053 0.000 0.909 58 K CB 1.521 33.993 32.500 -0.046 0.000 1.062 58 K HN 0.371 nan 8.250 nan 0.000 0.465 59 L N 2.877 124.102 121.223 0.005 0.000 2.417 59 L HA 0.085 4.426 4.340 0.002 0.000 0.268 59 L C 1.559 178.463 176.870 0.056 0.000 1.158 59 L CA -0.311 54.563 54.840 0.056 0.000 0.819 59 L CB 0.512 42.624 42.059 0.088 0.000 1.112 59 L HN 0.586 nan 8.230 nan 0.000 0.458 60 K N 0.779 121.221 120.400 0.069 0.000 2.097 60 K HA -0.103 4.218 4.320 0.002 0.000 0.205 60 K C 0.417 177.050 176.600 0.056 0.000 1.050 60 K CA 1.374 57.693 56.287 0.052 0.000 0.938 60 K CB 0.106 32.635 32.500 0.047 0.000 0.718 60 K HN 0.516 nan 8.250 nan 0.000 0.442 61 D N -0.623 119.826 120.400 0.082 0.000 2.468 61 D HA 0.138 4.779 4.640 0.002 0.000 0.272 61 D C -2.117 174.253 176.300 0.117 0.000 1.221 61 D CA -1.703 52.346 54.000 0.080 0.000 0.860 61 D CB 1.197 42.037 40.800 0.067 0.000 1.190 61 D HN -0.017 nan 8.370 nan 0.000 0.509 62 P HA -0.103 nan 4.420 nan 0.000 0.218 62 P C 1.156 178.509 177.300 0.089 0.000 1.149 62 P CA 0.591 63.744 63.100 0.088 0.000 0.817 62 P CB 0.356 32.077 31.700 0.036 0.000 0.785 63 A N -0.483 122.379 122.820 0.070 0.000 2.168 63 A HA -0.073 4.248 4.320 0.002 0.000 0.215 63 A C 1.323 178.955 177.584 0.079 0.000 1.152 63 A CA 0.612 52.686 52.037 0.061 0.000 0.716 63 A CB -0.759 18.267 19.000 0.042 0.000 0.794 63 A HN 0.302 nan 8.150 nan 0.000 0.465 64 N N -0.536 118.226 118.700 0.103 0.000 2.685 64 N HA 0.122 4.863 4.740 0.002 0.000 0.252 64 N C -1.573 174.025 175.510 0.146 0.000 1.261 64 N CA -0.487 52.625 53.050 0.103 0.000 0.768 64 N CB 0.382 38.905 38.487 0.060 0.000 1.304 64 N HN 0.035 nan 8.380 nan 0.000 0.536 65 F N 3.042 123.016 119.950 0.039 0.000 2.471 65 F HA 0.292 4.820 4.527 0.001 0.000 0.365 65 F C -0.199 175.643 175.800 0.071 0.000 1.095 65 F CA 0.048 58.078 58.000 0.051 0.000 1.174 65 F CB 0.701 39.737 39.000 0.059 0.000 1.105 65 F HN 0.301 nan 8.300 nan 0.000 0.535 66 Q N 7.373 126.818 119.800 -0.592 0.000 2.523 66 Q HA 0.018 4.359 4.340 0.002 0.000 0.251 66 Q C 0.542 176.136 176.000 -0.676 0.000 1.033 66 Q CA -0.467 55.035 55.803 -0.503 0.000 0.746 66 Q CB 0.754 29.380 28.738 -0.186 0.000 1.189 66 Q HN 0.946 nan 8.270 nan 0.000 0.508 67 Y N 4.784 124.475 120.300 -1.014 0.000 2.073 67 Y HA -0.308 4.243 4.550 0.002 0.000 0.270 67 Y C -0.972 174.824 175.900 -0.173 0.000 1.226 67 Y CA 2.938 60.703 58.100 -0.558 0.000 1.117 67 Y CB -0.945 37.391 38.460 -0.206 0.000 0.939 67 Y HN 0.454 nan 8.280 nan 0.000 0.504 68 P HA -0.215 nan 4.420 nan 0.000 0.211 68 P C 1.612 178.848 177.300 -0.108 0.000 1.179 68 P CA 2.640 65.727 63.100 -0.022 0.000 0.910 68 P CB -0.445 31.318 31.700 0.105 0.000 0.785 69 A N 0.131 122.905 122.820 -0.076 0.000 1.869 69 A HA -0.286 4.035 4.320 0.002 0.000 0.218 69 A C 2.210 179.747 177.584 -0.078 0.000 1.203 69 A CA 2.082 54.086 52.037 -0.055 0.000 0.638 69 A CB -1.502 17.479 19.000 -0.033 0.000 0.831 69 A HN 0.116 nan 8.150 nan 0.000 0.450 70 E N 0.348 120.480 120.200 -0.114 0.000 2.033 70 E HA -0.201 4.150 4.350 0.002 0.000 0.199 70 E C 2.547 179.088 176.600 -0.098 0.000 1.011 70 E CA 1.843 58.218 56.400 -0.042 0.000 0.815 70 E CB -0.911 28.855 29.700 0.110 0.000 0.755 70 E HN 0.794 nan 8.360 nan 0.000 0.451 71 S N 0.707 116.224 115.700 -0.304 0.000 2.383 71 S HA -0.132 4.339 4.470 0.002 0.000 0.229 71 S C 2.313 176.851 174.600 -0.102 0.000 1.030 71 S CA 1.483 59.496 58.200 -0.312 0.000 1.002 71 S CB -0.714 62.071 63.200 -0.692 0.000 0.829 71 S HN 0.051 nan 8.310 nan 0.000 0.467 72 V N 1.953 121.810 119.914 -0.094 0.000 2.270 72 V HA -0.086 4.035 4.120 0.002 0.000 0.245 72 V C 2.478 178.598 176.094 0.043 0.000 1.043 72 V CA 1.690 63.974 62.300 -0.025 0.000 1.014 72 V CB -0.945 30.830 31.823 -0.080 0.000 0.645 72 V HN 0.498 nan 8.190 nan 0.000 0.447 73 L N 1.306 122.534 121.223 0.009 0.000 1.997 73 L HA -0.206 4.135 4.340 0.002 0.000 0.216 73 L C 2.425 179.314 176.870 0.031 0.000 1.074 73 L CA 2.715 57.567 54.840 0.021 0.000 0.763 73 L CB -1.074 41.000 42.059 0.026 0.000 0.890 73 L HN 0.243 nan 8.230 nan 0.000 0.434 74 A N -1.798 121.053 122.820 0.052 0.000 2.024 74 A HA -0.280 4.041 4.320 0.002 0.000 0.220 74 A C 2.257 179.847 177.584 0.010 0.000 1.164 74 A CA 1.851 53.933 52.037 0.076 0.000 0.643 74 A CB -1.148 17.910 19.000 0.096 0.000 0.806 74 A HN 0.724 nan 8.150 nan 0.000 0.451 75 Y N 0.658 120.913 120.300 -0.074 0.000 2.153 75 Y HA -0.115 4.435 4.550 0.000 0.000 0.289 75 Y C 2.134 177.967 175.900 -0.112 0.000 1.127 75 Y CA 2.110 60.155 58.100 -0.091 0.000 1.131 75 Y CB -0.333 38.086 38.460 -0.068 0.000 0.995 75 Y HN 0.251 nan 8.280 nan 0.000 0.505 76 K N 0.118 120.397 120.400 -0.201 0.000 2.209 76 K HA -0.164 4.157 4.320 0.002 0.000 0.204 76 K C 1.355 177.780 176.600 -0.292 0.000 1.048 76 K CA 1.804 57.929 56.287 -0.270 0.000 0.940 76 K CB -0.136 32.311 32.500 -0.088 0.000 0.729 76 K HN 0.542 nan 8.250 nan 0.000 0.451 77 E N -0.378 119.650 120.200 -0.287 0.000 2.481 77 E HA 0.090 4.441 4.350 0.002 0.000 0.198 77 E C 0.249 176.406 176.600 -0.739 0.000 1.027 77 E CA 0.059 56.224 56.400 -0.391 0.000 0.900 77 E CB 0.820 30.381 29.700 -0.231 0.000 0.993 77 E HN 0.353 nan 8.360 nan 0.000 0.482 78 G N 2.573 111.038 108.800 -0.559 0.000 2.324 78 G HA2 -0.245 3.716 3.960 0.002 0.000 0.292 78 G HA3 -0.245 3.716 3.960 0.002 0.000 0.292 78 G C -0.031 174.605 174.900 -0.441 0.000 1.079 78 G CA 0.051 44.875 45.100 -0.460 0.000 1.026 78 G HN 0.394 nan 8.290 nan 0.000 0.506 79 H N -0.970 118.073 119.070 -0.046 0.000 2.575 79 H HA 0.319 4.876 4.556 0.002 0.000 0.256 79 H C 1.324 176.650 175.328 -0.004 0.000 1.162 79 H CA -0.409 55.625 56.048 -0.023 0.000 0.969 79 H CB 0.179 29.929 29.762 -0.020 0.000 1.796 79 H HN 0.428 nan 8.280 nan 0.000 0.607 80 L N 0.557 121.828 121.223 0.080 0.000 2.439 80 L HA 0.181 4.522 4.340 0.002 0.000 0.261 80 L C 1.020 177.926 176.870 0.060 0.000 1.153 80 L CA -0.422 54.463 54.840 0.075 0.000 0.808 80 L CB 0.964 43.070 42.059 0.078 0.000 1.126 80 L HN 0.074 nan 8.230 nan 0.000 0.460 81 S N 2.549 118.282 115.700 0.055 0.000 2.525 81 S HA 0.070 4.541 4.470 0.002 0.000 0.285 81 S C -1.163 173.458 174.600 0.036 0.000 1.283 81 S CA -1.218 57.004 58.200 0.037 0.000 1.072 81 S CB 0.688 63.903 63.200 0.025 0.000 0.867 81 S HN 0.421 nan 8.310 nan 0.000 0.492 82 P HA -0.203 nan 4.420 nan 0.000 0.217 82 P C 1.003 178.334 177.300 0.052 0.000 1.148 82 P CA 1.402 64.522 63.100 0.034 0.000 0.834 82 P CB -0.117 31.600 31.700 0.028 0.000 0.783 83 D N 0.010 120.443 120.400 0.055 0.000 2.178 83 D HA -0.150 4.491 4.640 0.002 0.000 0.201 83 D C 2.087 178.484 176.300 0.161 0.000 0.980 83 D CA 0.900 54.959 54.000 0.098 0.000 0.842 83 D CB -1.040 39.788 40.800 0.046 0.000 0.948 83 D HN 0.264 nan 8.370 nan 0.000 0.472 84 I N 0.255 120.890 120.570 0.109 0.000 2.339 84 I HA -0.175 3.996 4.170 0.002 0.000 0.245 84 I C 2.570 178.720 176.117 0.056 0.000 1.096 84 I CA 0.315 61.686 61.300 0.119 0.000 1.408 84 I CB 0.045 38.097 38.000 0.086 0.000 1.092 84 I HN -0.125 nan 8.210 nan 0.000 0.423 85 V N 1.341 121.272 119.914 0.027 0.000 2.380 85 V HA -0.336 3.785 4.120 0.002 0.000 0.251 85 V C 2.698 178.792 176.094 -0.001 0.000 1.063 85 V CA 2.044 64.333 62.300 -0.018 0.000 1.055 85 V CB -1.049 30.769 31.823 -0.008 0.000 0.657 85 V HN 0.498 nan 8.190 nan 0.000 0.455 86 A N -0.438 122.414 122.820 0.052 0.000 1.902 86 A HA -0.191 4.130 4.320 0.002 0.000 0.217 86 A C 2.202 179.847 177.584 0.103 0.000 1.181 86 A CA 1.604 53.686 52.037 0.075 0.000 0.623 86 A CB -0.405 18.654 19.000 0.099 0.000 0.818 86 A HN 0.515 nan 8.150 nan 0.000 0.443 87 E N 0.224 120.511 120.200 0.144 0.000 2.110 87 E HA -0.217 4.134 4.350 0.002 0.000 0.193 87 E C 2.148 178.844 176.600 0.159 0.000 0.988 87 E CA 1.478 58.002 56.400 0.207 0.000 0.804 87 E CB -0.497 29.333 29.700 0.217 0.000 0.745 87 E HN 0.806 nan 8.360 nan 0.000 0.458 88 Q N 0.489 120.289 119.800 -0.001 0.000 2.119 88 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 88 Q C 2.199 178.208 176.000 0.015 0.000 0.972 88 Q CA 1.100 56.807 55.803 -0.160 0.000 0.847 88 Q CB -0.141 28.077 28.738 -0.867 0.000 0.903 88 Q HN 0.138 nan 8.270 nan 0.000 0.433 89 K N 1.439 121.849 120.400 0.017 0.000 2.063 89 K HA -0.198 4.123 4.320 0.002 0.000 0.208 89 K C 1.768 178.429 176.600 0.102 0.000 1.048 89 K CA 1.374 57.695 56.287 0.057 0.000 0.928 89 K CB 0.149 32.675 32.500 0.042 0.000 0.713 89 K HN 0.035 nan 8.250 nan 0.000 0.442 90 K N 0.529 121.003 120.400 0.124 0.000 2.001 90 K HA -0.103 4.217 4.320 0.002 0.000 0.208 90 K C 2.200 178.891 176.600 0.152 0.000 1.048 90 K CA 1.473 57.839 56.287 0.131 0.000 0.932 90 K CB -0.202 32.385 32.500 0.145 0.000 0.715 90 K HN 0.109 nan 8.250 nan 0.000 0.437 91 L N 1.166 122.517 121.223 0.213 0.000 2.013 91 L HA -0.254 4.087 4.340 0.002 0.000 0.212 91 L C 2.710 179.637 176.870 0.094 0.000 1.073 91 L CA 1.597 56.534 54.840 0.163 0.000 0.753 91 L CB -0.577 41.593 42.059 0.185 0.000 0.890 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 E N 0.880 121.202 120.200 0.203 0.000 2.160 92 E HA -0.233 4.118 4.350 0.002 0.000 0.195 92 E C 1.828 178.504 176.600 0.125 0.000 0.991 92 E CA 1.825 58.346 56.400 0.201 0.000 0.810 92 E CB -0.167 29.695 29.700 0.270 0.000 0.742 92 E HN 0.387 nan 8.360 nan 0.000 0.466 93 A N 0.282 123.167 122.820 0.109 0.000 2.081 93 A HA 0.493 4.814 4.320 0.002 0.000 0.214 93 A C 1.381 179.014 177.584 0.081 0.000 1.158 93 A CA 0.511 52.596 52.037 0.081 0.000 0.724 93 A CB -0.355 18.685 19.000 0.067 0.000 0.826 93 A HN 0.388 nan 8.150 nan 0.000 0.463 94 A N 0.027 122.907 122.820 0.100 0.000 2.327 94 A HA 0.475 4.796 4.320 0.002 0.000 0.283 94 A C 0.292 177.977 177.584 0.168 0.000 1.127 94 A CA -0.221 51.892 52.037 0.127 0.000 0.810 94 A CB 0.371 19.448 19.000 0.127 0.000 1.066 94 A HN 0.285 nan 8.150 nan 0.000 0.492 95 D N 0.513 121.035 120.400 0.204 0.000 2.338 95 D HA 0.078 4.719 4.640 0.002 0.000 0.224 95 D C 0.068 176.667 176.300 0.498 0.000 0.967 95 D CA 0.835 54.998 54.000 0.272 0.000 0.896 95 D CB 0.197 40.997 40.800 -0.000 0.000 1.028 95 D HN 0.390 nan 8.370 nan 0.000 0.493 96 L N 0.948 122.423 121.223 0.421 0.000 2.346 96 L HA 0.414 4.754 4.340 0.002 0.000 0.274 96 L C -1.267 175.690 176.870 0.146 0.000 1.007 96 L CA -0.615 54.441 54.840 0.360 0.000 0.818 96 L CB 2.251 44.415 42.059 0.175 0.000 1.284 96 L HN -0.317 nan 8.230 nan 0.000 0.424 97 V N 6.289 126.249 119.914 0.077 0.000 2.462 97 V HA 0.424 4.545 4.120 0.002 0.000 0.288 97 V C -0.046 175.915 176.094 -0.223 0.000 1.020 97 V CA -0.468 61.765 62.300 -0.112 0.000 0.857 97 V CB 1.236 33.013 31.823 -0.077 0.000 1.013 97 V HN 0.609 nan 8.190 nan 0.000 0.431 98 I N 4.445 124.848 120.570 -0.278 0.000 2.428 98 I HA 0.434 4.605 4.170 0.002 0.000 0.289 98 I C -0.785 175.087 176.117 -0.407 0.000 1.019 98 I CA -0.099 61.103 61.300 -0.163 0.000 1.351 98 I CB 1.161 39.144 38.000 -0.028 0.000 1.412 98 I HN 0.420 nan 8.210 nan 0.000 0.513 99 F N 4.201 124.171 119.950 0.032 0.000 2.382 99 F HA 0.313 4.840 4.527 0.001 0.000 0.361 99 F C 0.187 176.091 175.800 0.175 0.000 1.109 99 F CA -0.666 57.391 58.000 0.095 0.000 1.031 99 F CB 1.316 40.439 39.000 0.205 0.000 1.234 99 F HN 0.378 nan 8.300 nan 0.000 0.445 100 Q N 5.494 125.410 119.800 0.193 0.000 2.340 100 Q HA 0.648 4.989 4.340 0.002 0.000 0.259 100 Q C -1.395 174.758 176.000 0.254 0.000 0.964 100 Q CA -0.388 55.459 55.803 0.073 0.000 0.900 100 Q CB 0.708 29.425 28.738 -0.035 0.000 1.228 100 Q HN 0.490 nan 8.270 nan 0.000 0.449 101 F N 1.628 121.554 119.950 -0.040 0.000 2.770 101 F HA 0.777 5.304 4.527 0.001 0.000 0.313 101 F C -3.012 172.784 175.800 -0.007 0.000 1.154 101 F CA -2.363 55.639 58.000 0.003 0.000 0.923 101 F CB 0.883 39.892 39.000 0.015 0.000 1.301 101 F HN 0.290 nan 8.300 nan 0.000 0.449 102 P HA 0.334 nan 4.420 nan 0.000 0.292 102 P C -1.058 176.311 177.300 0.115 0.000 1.283 102 P CA -0.262 62.877 63.100 0.065 0.000 0.835 102 P CB 2.336 34.110 31.700 0.123 0.000 1.017 103 L N 3.319 124.515 121.223 -0.045 0.000 2.410 103 L HA 0.132 4.473 4.340 0.002 0.000 0.273 103 L C 0.041 176.872 176.870 -0.065 0.000 1.152 103 L CA 0.963 55.788 54.840 -0.024 0.000 0.855 103 L CB -0.180 41.761 42.059 -0.198 0.000 1.129 103 L HN 0.319 nan 8.230 nan 0.000 0.463 104 Q N 4.728 124.532 119.800 0.007 0.000 2.292 104 Q HA 0.210 4.551 4.340 0.002 0.000 0.270 104 Q C -1.247 174.794 176.000 0.067 0.000 1.024 104 Q CA -0.625 55.153 55.803 -0.042 0.000 0.768 104 Q CB 1.153 29.946 28.738 0.091 0.000 1.250 104 Q HN 0.739 nan 8.270 nan 0.000 0.447 105 W N 3.150 124.417 121.300 -0.055 0.000 6.486 105 W HA -0.284 4.377 4.660 0.001 0.000 0.411 105 W C -0.581 176.070 176.519 0.221 0.000 1.595 105 W CA 0.213 57.610 57.345 0.086 0.000 1.075 105 W CB -1.890 27.648 29.460 0.131 0.000 2.798 105 W HN 0.881 nan 8.180 nan 0.000 1.534 106 F N -1.623 118.396 119.950 0.115 0.000 3.069 106 F HA -0.226 4.302 4.527 0.001 0.000 0.285 106 F C 1.260 177.126 175.800 0.110 0.000 0.827 106 F CA 1.374 59.426 58.000 0.088 0.000 1.108 106 F CB -1.570 37.499 39.000 0.116 0.000 1.252 106 F HN 0.348 nan 8.300 nan 0.000 0.483 107 G N -1.201 107.731 108.800 0.220 0.000 2.645 107 G HA2 0.588 4.549 3.960 0.002 0.000 0.292 107 G HA3 0.588 4.549 3.960 0.002 0.000 0.292 107 G C -0.720 174.287 174.900 0.179 0.000 1.415 107 G CA -0.279 44.938 45.100 0.195 0.000 0.785 107 G HN 0.699 nan 8.290 nan 0.000 0.483 108 V N -1.242 118.705 119.914 0.055 0.000 2.963 108 V HA 0.523 4.644 4.120 0.002 0.000 0.306 108 V C -2.232 173.814 176.094 -0.080 0.000 1.077 108 V CA -1.386 60.772 62.300 -0.236 0.000 1.124 108 V CB 0.564 32.061 31.823 -0.542 0.000 0.987 108 V HN 0.477 nan 8.190 nan 0.000 0.487 109 P HA 0.195 nan 4.420 nan 0.000 0.265 109 P C 0.853 178.161 177.300 0.013 0.000 1.193 109 P CA 0.715 63.833 63.100 0.030 0.000 0.765 109 P CB 0.797 32.536 31.700 0.066 0.000 0.823 110 A N 4.266 127.119 122.820 0.055 0.000 1.954 110 A HA -0.261 4.060 4.320 0.002 0.000 0.222 110 A C 1.970 179.568 177.584 0.024 0.000 1.199 110 A CA 1.889 53.950 52.037 0.039 0.000 0.657 110 A CB -1.595 17.430 19.000 0.043 0.000 0.823 110 A HN 0.695 nan 8.150 nan 0.000 0.463 111 I N -1.238 119.337 120.570 0.008 0.000 2.614 111 I HA -0.124 4.047 4.170 0.002 0.000 0.258 111 I C 2.128 178.244 176.117 -0.001 0.000 1.189 111 I CA 0.926 62.225 61.300 -0.002 0.000 1.462 111 I CB -0.011 37.916 38.000 -0.122 0.000 1.092 111 I HN 0.438 nan 8.210 nan 0.000 0.442 112 L N 0.206 121.376 121.223 -0.088 0.000 2.249 112 L HA -0.124 4.217 4.340 0.002 0.000 0.207 112 L C 2.364 179.130 176.870 -0.173 0.000 1.090 112 L CA 0.800 55.494 54.840 -0.242 0.000 0.802 112 L CB -0.206 41.622 42.059 -0.385 0.000 0.947 112 L HN 0.130 nan 8.230 nan 0.000 0.453 113 K N 0.391 120.790 120.400 -0.002 0.000 2.026 113 K HA -0.102 4.219 4.320 0.002 0.000 0.208 113 K C 1.840 178.527 176.600 0.145 0.000 1.048 113 K CA 1.725 58.100 56.287 0.147 0.000 0.929 113 K CB -0.740 31.808 32.500 0.081 0.000 0.713 113 K HN 0.268 nan 8.250 nan 0.000 0.439 114 G N -0.435 108.434 108.800 0.114 0.000 2.432 114 G HA2 -0.276 3.684 3.960 0.002 0.000 0.219 114 G HA3 -0.276 3.684 3.960 0.002 0.000 0.219 114 G C 1.408 176.465 174.900 0.261 0.000 1.135 114 G CA 0.772 45.961 45.100 0.148 0.000 0.767 114 G HN 0.558 nan 8.290 nan 0.000 0.550 115 W N 0.741 122.064 121.300 0.038 0.000 2.342 115 W HA -0.006 4.655 4.660 0.002 0.000 0.297 115 W C 1.969 178.395 176.519 -0.155 0.000 1.213 115 W CA 1.125 58.412 57.345 -0.097 0.000 1.251 115 W CB -0.206 28.887 29.460 -0.612 0.000 1.136 115 W HN 0.139 nan 8.180 nan 0.000 0.526 116 F N 0.888 120.828 119.950 -0.017 0.000 2.098 116 F HA -0.104 4.423 4.527 0.001 0.000 0.294 116 F C 2.385 178.066 175.800 -0.199 0.000 1.107 116 F CA 1.972 59.726 58.000 -0.410 0.000 1.234 116 F CB -1.258 37.496 39.000 -0.410 0.000 1.002 116 F HN -0.088 nan 8.300 nan 0.000 0.472 117 E N 0.021 120.299 120.200 0.129 0.000 2.097 117 E HA -0.227 4.124 4.350 0.002 0.000 0.196 117 E C 2.176 178.856 176.600 0.133 0.000 1.000 117 E CA 1.388 57.840 56.400 0.086 0.000 0.804 117 E CB -0.263 29.442 29.700 0.008 0.000 0.740 117 E HN 0.449 nan 8.360 nan 0.000 0.454 118 R N 0.104 120.679 120.500 0.125 0.000 2.189 118 R HA 0.060 4.401 4.340 0.002 0.000 0.203 118 R C 2.278 178.678 176.300 0.168 0.000 1.012 118 R CA 0.382 56.591 56.100 0.182 0.000 1.015 118 R CB 0.256 30.643 30.300 0.145 0.000 0.938 118 R HN 0.034 nan 8.270 nan 0.000 0.472 119 V N 0.423 120.357 119.914 0.033 0.000 2.500 119 V HA -0.023 4.098 4.120 0.002 0.000 0.243 119 V C 0.578 176.960 176.094 0.481 0.000 1.039 119 V CA 0.909 63.229 62.300 0.033 0.000 1.053 119 V CB -0.167 31.283 31.823 -0.621 0.000 0.695 119 V HN 0.041 nan 8.190 nan 0.000 0.463 120 F N 2.204 122.244 119.950 0.150 0.000 2.619 120 F HA 0.337 4.866 4.527 0.004 0.000 0.350 120 F C 0.221 176.186 175.800 0.274 0.000 1.259 120 F CA -1.164 56.992 58.000 0.259 0.000 1.204 120 F CB -0.871 38.277 39.000 0.247 0.000 1.556 120 F HN -0.049 nan 8.300 nan 0.000 0.650 121 I N 1.035 121.830 120.570 0.376 0.000 2.428 121 I HA 0.299 4.470 4.170 0.002 0.000 0.296 121 I C 1.167 177.202 176.117 -0.137 0.000 0.985 121 I CA -0.844 60.556 61.300 0.166 0.000 1.260 121 I CB 0.920 38.943 38.000 0.039 0.000 1.389 121 I HN 0.409 nan 8.210 nan 0.000 0.484 122 G N 2.933 111.521 108.800 -0.355 0.000 2.568 122 G HA2 0.102 4.063 3.960 0.002 0.000 0.231 122 G HA3 0.102 4.063 3.960 0.002 0.000 0.231 122 G C 0.697 175.213 174.900 -0.641 0.000 1.261 122 G CA 0.520 45.035 45.100 -0.974 0.000 0.855 122 G HN 0.852 nan 8.290 nan 0.000 0.576 123 E N -0.231 119.567 120.200 -0.670 0.000 4.625 123 E HA -0.321 4.030 4.350 0.002 0.000 0.165 123 E C 1.276 177.651 176.600 -0.375 0.000 1.173 123 E CA 2.228 58.400 56.400 -0.380 0.000 2.452 123 E CB -1.700 27.930 29.700 -0.118 0.000 1.745 123 E HN 0.599 nan 8.360 nan 0.000 0.486 124 F N 0.618 120.122 119.950 -0.743 0.000 2.053 124 F HA 0.234 4.761 4.527 0.000 0.000 0.292 124 F C 2.105 177.587 175.800 -0.531 0.000 1.125 124 F CA 2.928 60.507 58.000 -0.701 0.000 1.193 124 F CB -0.981 37.419 39.000 -0.999 0.000 0.996 124 F HN 0.173 nan 8.300 nan 0.000 0.470 125 A N -1.506 120.707 122.820 -1.011 0.000 1.984 125 A HA 0.175 4.496 4.320 0.002 0.000 0.214 125 A C -0.365 176.660 177.584 -0.932 0.000 1.173 125 A CA 1.013 52.250 52.037 -1.334 0.000 0.673 125 A CB -0.801 17.701 19.000 -0.831 0.000 0.830 125 A HN 0.653 nan 8.150 nan 0.000 0.453 126 Y N -3.720 116.179 120.300 -0.668 0.000 2.581 126 Y HA 0.721 5.272 4.550 0.002 0.000 0.337 126 Y C -0.932 174.679 175.900 -0.480 0.000 1.108 126 Y CA -1.048 56.715 58.100 -0.561 0.000 1.033 126 Y CB 0.673 38.976 38.460 -0.262 0.000 1.318 126 Y HN -0.194 nan 8.280 nan 0.000 0.459 127 T N 3.043 117.323 114.554 -0.456 0.000 2.916 127 T HA 0.267 4.618 4.350 0.002 0.000 0.298 127 T C 0.101 174.640 174.700 -0.267 0.000 1.031 127 T CA -0.482 61.341 62.100 -0.462 0.000 0.993 127 T CB 0.620 69.287 68.868 -0.335 0.000 1.045 127 T HN 0.831 nan 8.240 nan 0.000 0.454 128 Y N 1.516 121.778 120.300 -0.063 0.000 2.193 128 Y HA -0.164 4.387 4.550 0.001 0.000 0.285 128 Y C 2.535 178.386 175.900 -0.082 0.000 1.166 128 Y CA 0.784 58.857 58.100 -0.044 0.000 1.181 128 Y CB 0.044 38.500 38.460 -0.006 0.000 0.976 128 Y HN 0.734 nan 8.280 nan 0.000 0.520 129 A N -0.478 122.382 122.820 0.066 0.000 2.235 129 A HA 0.418 4.739 4.320 0.002 0.000 0.208 129 A C 1.381 178.938 177.584 -0.045 0.000 1.172 129 A CA 0.896 52.955 52.037 0.036 0.000 0.786 129 A CB -0.359 18.657 19.000 0.026 0.000 0.804 129 A HN 0.281 nan 8.150 nan 0.000 0.479 130 A N -0.514 122.220 122.820 -0.142 0.000 3.106 130 A HA 0.565 4.886 4.320 0.002 0.000 0.227 130 A C 0.222 177.576 177.584 -0.382 0.000 0.920 130 A CA -0.529 51.381 52.037 -0.211 0.000 1.088 130 A CB -0.372 18.499 19.000 -0.215 0.000 1.233 130 A HN 0.333 nan 8.150 nan 0.000 0.503 131 M N -0.472 118.859 119.600 -0.449 0.000 2.113 131 M HA 0.373 4.854 4.480 0.002 0.000 0.288 131 M C 0.904 176.796 176.300 -0.681 0.000 1.225 131 M CA 0.207 54.953 55.300 -0.923 0.000 1.148 131 M CB -0.168 31.864 32.600 -0.948 0.000 1.388 131 M HN 0.502 nan 8.290 nan 0.000 0.469 132 Y N 0.013 119.859 120.300 -0.757 0.000 2.682 132 Y HA -0.425 4.126 4.550 0.001 0.000 0.431 132 Y C 1.684 177.215 175.900 -0.614 0.000 1.103 132 Y CA 1.796 59.456 58.100 -0.732 0.000 2.395 132 Y CB -1.648 36.527 38.460 -0.476 0.000 1.128 132 Y HN 0.874 nan 8.280 nan 0.000 0.663 133 D N 0.681 120.960 120.400 -0.202 0.000 2.417 133 D HA -0.152 4.489 4.640 0.002 0.000 0.225 133 D C 0.754 176.996 176.300 -0.098 0.000 0.983 133 D CA 1.778 55.728 54.000 -0.082 0.000 0.949 133 D CB -0.373 40.480 40.800 0.088 0.000 0.879 133 D HN 0.598 nan 8.370 nan 0.000 0.520 134 K N 0.130 120.432 120.400 -0.163 0.000 2.438 134 K HA 0.244 4.565 4.320 0.002 0.000 0.205 134 K C 0.875 177.327 176.600 -0.247 0.000 1.033 134 K CA -0.236 55.959 56.287 -0.154 0.000 1.089 134 K CB 1.467 33.904 32.500 -0.104 0.000 0.857 134 K HN 0.057 nan 8.250 nan 0.000 0.522 135 G N 1.572 110.160 108.800 -0.354 0.000 2.599 135 G HA2 0.099 4.060 3.960 0.002 0.000 0.264 135 G HA3 0.099 4.060 3.960 0.002 0.000 0.264 135 G C -1.980 172.655 174.900 -0.442 0.000 1.200 135 G CA -1.063 43.751 45.100 -0.475 0.000 0.896 135 G HN -0.161 nan 8.290 nan 0.000 0.536 136 P HA -0.104 nan 4.420 nan 0.000 0.215 136 P C 1.107 178.197 177.300 -0.350 0.000 1.157 136 P CA 1.045 63.815 63.100 -0.550 0.000 0.868 136 P CB 0.034 31.201 31.700 -0.889 0.000 0.788 137 F N -0.181 119.455 119.950 -0.524 0.000 2.754 137 F HA 0.100 4.628 4.527 0.001 0.000 0.303 137 F C 1.865 177.421 175.800 -0.407 0.000 1.196 137 F CA -0.307 57.312 58.000 -0.634 0.000 1.416 137 F CB -1.534 36.665 39.000 -1.336 0.000 1.092 137 F HN -0.012 nan 8.300 nan 0.000 0.541 138 R N -1.070 119.366 120.500 -0.106 0.000 2.193 138 R HA -0.078 4.263 4.340 0.002 0.000 0.229 138 R C 1.449 177.790 176.300 0.068 0.000 1.110 138 R CA 1.571 57.657 56.100 -0.023 0.000 0.988 138 R CB -0.873 29.392 30.300 -0.059 0.000 0.871 138 R HN 0.012 nan 8.270 nan 0.000 0.458 139 S N -0.261 115.492 115.700 0.089 0.000 2.593 139 S HA 0.119 4.590 4.470 0.002 0.000 0.217 139 S C -0.073 174.692 174.600 0.274 0.000 0.966 139 S CA 0.052 58.347 58.200 0.160 0.000 0.914 139 S CB 0.148 63.434 63.200 0.142 0.000 0.776 139 S HN 0.323 nan 8.310 nan 0.000 0.523 140 K N 1.128 121.691 120.400 0.271 0.000 2.168 140 K HA 0.504 4.825 4.320 0.002 0.000 0.239 140 K C -0.535 176.392 176.600 0.545 0.000 0.999 140 K CA -0.623 55.936 56.287 0.454 0.000 0.900 140 K CB 1.077 33.812 32.500 0.393 0.000 1.111 140 K HN -0.079 nan 8.250 nan 0.000 0.452 141 K N 0.523 121.285 120.400 0.603 0.000 2.378 141 K HA 0.574 4.895 4.320 0.002 0.000 0.252 141 K C -1.425 175.352 176.600 0.295 0.000 0.931 141 K CA -0.756 55.769 56.287 0.396 0.000 0.794 141 K CB 2.206 34.791 32.500 0.142 0.000 1.181 141 K HN 0.672 nan 8.250 nan 0.000 0.425 142 A N 2.044 124.923 122.820 0.099 0.000 2.386 142 A HA 0.762 5.083 4.320 0.002 0.000 0.311 142 A C -0.874 176.758 177.584 0.080 0.000 1.068 142 A CA -0.688 51.296 52.037 -0.089 0.000 0.743 142 A CB 1.207 19.825 19.000 -0.637 0.000 1.258 142 A HN 0.372 nan 8.150 nan 0.000 0.429 143 V N 0.914 120.920 119.914 0.152 0.000 2.823 143 V HA 0.576 4.697 4.120 0.002 0.000 0.312 143 V C -0.426 175.797 176.094 0.215 0.000 1.072 143 V CA -0.676 61.722 62.300 0.163 0.000 0.937 143 V CB 1.692 33.620 31.823 0.174 0.000 1.013 143 V HN 0.769 nan 8.190 nan 0.000 0.430 144 L N 2.409 123.705 121.223 0.121 0.000 2.287 144 L HA 0.559 4.900 4.340 0.002 0.000 0.287 144 L C 0.107 176.896 176.870 -0.135 0.000 1.022 144 L CA -0.067 54.833 54.840 0.100 0.000 0.814 144 L CB 1.836 43.939 42.059 0.074 0.000 1.217 144 L HN 0.801 nan 8.230 nan 0.000 0.420 145 S N 5.365 120.921 115.700 -0.241 0.000 2.448 145 S HA 0.688 5.159 4.470 0.002 0.000 0.320 145 S C -0.603 173.607 174.600 -0.650 0.000 1.071 145 S CA -0.472 57.425 58.200 -0.505 0.000 1.113 145 S CB 0.136 62.993 63.200 -0.572 0.000 0.972 145 S HN 0.428 nan 8.310 nan 0.000 0.465 146 I N 3.862 124.043 120.570 -0.648 0.000 2.608 146 I HA 0.438 4.609 4.170 0.002 0.000 0.295 146 I C -0.017 175.811 176.117 -0.481 0.000 1.049 146 I CA -0.846 60.025 61.300 -0.714 0.000 1.063 146 I CB 2.638 40.195 38.000 -0.738 0.000 1.248 146 I HN 0.569 nan 8.210 nan 0.000 0.424 147 T N 0.641 114.983 114.554 -0.354 0.000 2.829 147 T HA 0.742 5.093 4.350 0.002 0.000 0.280 147 T C -0.285 174.309 174.700 -0.176 0.000 0.999 147 T CA -0.641 61.340 62.100 -0.198 0.000 0.983 147 T CB 1.773 70.620 68.868 -0.035 0.000 0.968 147 T HN 0.760 nan 8.240 nan 0.000 0.446 148 T N -0.779 113.697 114.554 -0.130 0.000 2.906 148 T HA 0.676 5.027 4.350 0.002 0.000 0.295 148 T C 1.229 175.946 174.700 0.028 0.000 1.075 148 T CA -0.305 61.756 62.100 -0.065 0.000 1.005 148 T CB 1.558 70.418 68.868 -0.014 0.000 1.136 148 T HN 0.732 nan 8.240 nan 0.000 0.498 149 G N 0.637 109.451 108.800 0.022 0.000 2.426 149 G HA2 0.395 4.356 3.960 0.002 0.000 0.214 149 G HA3 0.395 4.356 3.960 0.002 0.000 0.214 149 G C 0.877 175.827 174.900 0.083 0.000 1.156 149 G CA 0.102 45.238 45.100 0.060 0.000 0.802 149 G HN 1.139 nan 8.290 nan 0.000 0.534 150 G N 0.420 109.292 108.800 0.120 0.000 2.690 150 G HA2 0.361 4.322 3.960 0.002 0.000 0.239 150 G HA3 0.361 4.322 3.960 0.002 0.000 0.239 150 G C 0.580 175.571 174.900 0.152 0.000 1.233 150 G CA 0.581 45.752 45.100 0.118 0.000 0.847 150 G HN 0.726 nan 8.290 nan 0.000 0.588 151 S N -0.287 115.402 115.700 -0.019 0.000 2.707 151 S HA 0.537 5.008 4.470 0.002 0.000 0.276 151 S C 1.604 176.089 174.600 -0.192 0.000 1.179 151 S CA -0.003 58.161 58.200 -0.061 0.000 0.992 151 S CB 1.498 64.612 63.200 -0.143 0.000 1.030 151 S HN 0.985 nan 8.310 nan 0.000 0.554 152 G N 0.395 108.943 108.800 -0.419 0.000 2.448 152 G HA2 -0.111 3.850 3.960 0.002 0.000 0.218 152 G HA3 -0.111 3.850 3.960 0.002 0.000 0.218 152 G C 1.398 176.016 174.900 -0.470 0.000 1.135 152 G CA 0.718 45.237 45.100 -0.968 0.000 0.784 152 G HN 0.996 nan 8.290 nan 0.000 0.543 153 S N -0.411 115.123 115.700 -0.276 0.000 2.603 153 S HA 0.187 4.658 4.470 0.002 0.000 0.220 153 S C 2.076 176.564 174.600 -0.186 0.000 0.967 153 S CA 0.264 58.353 58.200 -0.184 0.000 0.920 153 S CB -0.118 62.998 63.200 -0.140 0.000 0.773 153 S HN 0.313 nan 8.310 nan 0.000 0.529 154 M N -0.334 119.111 119.600 -0.259 0.000 2.476 154 M HA 0.224 4.705 4.480 0.002 0.000 0.262 154 M C 0.184 176.285 176.300 -0.332 0.000 1.111 154 M CA 0.764 55.862 55.300 -0.336 0.000 1.127 154 M CB 0.059 32.415 32.600 -0.408 0.000 1.376 154 M HN 0.333 nan 8.290 nan 0.000 0.465 155 Y N -0.098 120.212 120.300 0.017 0.000 2.720 155 Y HA 0.253 4.804 4.550 0.002 0.000 0.277 155 Y C 1.004 176.911 175.900 0.011 0.000 1.144 155 Y CA -1.027 57.124 58.100 0.085 0.000 1.221 155 Y CB -0.263 38.291 38.460 0.157 0.000 1.163 155 Y HN 0.015 nan 8.280 nan 0.000 0.537 156 S N -1.429 114.298 115.700 0.045 0.000 2.687 156 S HA 0.335 4.806 4.470 0.002 0.000 0.283 156 S C 1.186 175.805 174.600 0.031 0.000 1.170 156 S CA -0.747 57.465 58.200 0.020 0.000 1.008 156 S CB 1.087 64.265 63.200 -0.037 0.000 1.026 156 S HN 0.327 nan 8.310 nan 0.000 0.541 157 L N 0.480 121.719 121.223 0.027 0.000 2.051 157 L HA -0.204 4.137 4.340 0.002 0.000 0.214 157 L C 2.191 179.065 176.870 0.006 0.000 1.076 157 L CA 1.525 56.379 54.840 0.023 0.000 0.758 157 L CB -0.745 41.325 42.059 0.018 0.000 0.890 157 L HN 0.769 nan 8.230 nan 0.000 0.433 158 Q N 0.284 120.078 119.800 -0.011 0.000 2.246 158 Q HA 0.208 4.549 4.340 0.002 0.000 0.202 158 Q C 0.698 176.669 176.000 -0.048 0.000 0.883 158 Q CA 0.230 56.017 55.803 -0.026 0.000 0.952 158 Q CB 0.006 28.727 28.738 -0.029 0.000 1.078 158 Q HN 0.331 nan 8.270 nan 0.000 0.493 159 G N 1.150 109.920 108.800 -0.050 0.000 2.476 159 G HA2 0.312 4.273 3.960 0.002 0.000 0.269 159 G HA3 0.312 4.273 3.960 0.002 0.000 0.269 159 G C 0.393 175.225 174.900 -0.114 0.000 1.195 159 G CA -0.686 44.355 45.100 -0.098 0.000 0.843 159 G HN 0.299 nan 8.290 nan 0.000 0.545 160 I N 0.225 120.672 120.570 -0.204 0.000 2.530 160 I HA -0.168 4.003 4.170 0.002 0.000 0.257 160 I C 1.630 177.625 176.117 -0.203 0.000 1.179 160 I CA 0.935 62.098 61.300 -0.227 0.000 1.440 160 I CB 0.166 37.980 38.000 -0.311 0.000 1.087 160 I HN 0.514 nan 8.210 nan 0.000 0.440 161 H N 0.807 119.837 119.070 -0.068 0.000 2.562 161 H HA 0.296 4.853 4.556 0.002 0.000 0.267 161 H C 1.162 176.538 175.328 0.081 0.000 0.959 161 H CA 0.797 56.862 56.048 0.029 0.000 1.204 161 H CB -0.078 29.719 29.762 0.058 0.000 1.430 161 H HN 0.437 nan 8.280 nan 0.000 0.545 162 G N 1.302 110.193 108.800 0.152 0.000 2.781 162 G HA2 -0.250 3.711 3.960 0.002 0.000 0.683 162 G HA3 -0.250 3.711 3.960 0.002 0.000 0.683 162 G C -0.719 174.302 174.900 0.202 0.000 1.390 162 G CA -0.279 44.897 45.100 0.127 0.000 0.850 162 G HN 0.361 nan 8.290 nan 0.000 0.557 163 D N 0.147 120.628 120.400 0.135 0.000 2.554 163 D HA 0.185 4.826 4.640 0.002 0.000 0.251 163 D C 1.709 178.120 176.300 0.185 0.000 1.213 163 D CA 0.531 54.616 54.000 0.141 0.000 0.900 163 D CB 0.543 41.389 40.800 0.076 0.000 1.135 163 D HN 0.663 nan 8.370 nan 0.000 0.522 164 M N 4.149 123.887 119.600 0.231 0.000 2.435 164 M HA -0.150 4.331 4.480 0.002 0.000 0.262 164 M C 1.025 177.406 176.300 0.134 0.000 1.065 164 M CA 1.363 56.772 55.300 0.182 0.000 1.076 164 M CB -0.240 32.465 32.600 0.175 0.000 1.403 164 M HN 0.392 nan 8.290 nan 0.000 0.454 165 N N -0.508 118.270 118.700 0.129 0.000 2.142 165 N HA -0.117 4.624 4.740 0.002 0.000 0.186 165 N C 1.668 177.276 175.510 0.164 0.000 1.023 165 N CA 1.720 54.846 53.050 0.127 0.000 0.852 165 N CB -0.274 38.266 38.487 0.088 0.000 0.998 165 N HN 0.332 nan 8.380 nan 0.000 0.424 166 V N 2.419 122.407 119.914 0.124 0.000 2.255 166 V HA -0.217 3.904 4.120 0.002 0.000 0.247 166 V C 2.409 178.630 176.094 0.212 0.000 1.051 166 V CA 1.363 63.740 62.300 0.127 0.000 1.018 166 V CB -0.450 31.410 31.823 0.062 0.000 0.641 166 V HN 0.211 nan 8.190 nan 0.000 0.445 167 I N -0.384 120.294 120.570 0.180 0.000 2.151 167 I HA -0.310 3.861 4.170 0.002 0.000 0.243 167 I C 2.322 178.545 176.117 0.175 0.000 1.080 167 I CA 1.802 63.213 61.300 0.185 0.000 1.339 167 I CB -0.351 37.767 38.000 0.197 0.000 1.039 167 I HN 0.271 nan 8.210 nan 0.000 0.409 168 L N -0.550 120.770 121.223 0.161 0.000 2.141 168 L HA -0.240 4.101 4.340 0.002 0.000 0.209 168 L C 2.450 179.423 176.870 0.172 0.000 1.094 168 L CA 1.043 55.967 54.840 0.139 0.000 0.763 168 L CB -0.726 41.401 42.059 0.114 0.000 0.908 168 L HN 0.565 nan 8.230 nan 0.000 0.437 169 W N 3.102 124.448 121.300 0.078 0.000 2.290 169 W HA -0.227 4.434 4.660 0.001 0.000 0.328 169 W C -0.756 175.811 176.519 0.081 0.000 1.272 169 W CA 2.054 59.458 57.345 0.097 0.000 1.262 169 W CB -1.577 27.925 29.460 0.070 0.000 1.151 169 W HN 0.126 nan 8.180 nan 0.000 0.473 170 P HA -0.135 nan 4.420 nan 0.000 0.225 170 P C 1.507 178.656 177.300 -0.252 0.000 1.148 170 P CA 1.887 64.862 63.100 -0.207 0.000 0.779 170 P CB -0.287 31.409 31.700 -0.008 0.000 0.780 171 I N -1.618 118.843 120.570 -0.181 0.000 2.729 171 I HA -0.066 4.105 4.170 0.002 0.000 0.256 171 I C 2.341 178.331 176.117 -0.211 0.000 1.115 171 I CA 0.770 61.948 61.300 -0.203 0.000 1.446 171 I CB -0.335 37.616 38.000 -0.081 0.000 1.176 171 I HN -0.148 nan 8.210 nan 0.000 0.446 172 Q N -0.177 119.552 119.800 -0.118 0.000 2.123 172 Q HA -0.131 4.210 4.340 0.002 0.000 0.199 172 Q C 2.280 178.200 176.000 -0.134 0.000 0.966 172 Q CA 1.724 57.520 55.803 -0.011 0.000 0.845 172 Q CB 0.094 28.938 28.738 0.177 0.000 0.907 172 Q HN 0.350 nan 8.270 nan 0.000 0.439 173 S N -0.606 114.839 115.700 -0.424 0.000 2.444 173 S HA 0.044 4.515 4.470 0.002 0.000 0.223 173 S C 1.871 176.227 174.600 -0.407 0.000 1.054 173 S CA 0.716 58.499 58.200 -0.695 0.000 0.947 173 S CB -0.381 62.026 63.200 -1.322 0.000 0.850 173 S HN 0.431 nan 8.310 nan 0.000 0.527 174 G N 2.378 110.880 108.800 -0.496 0.000 2.628 174 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 174 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 174 G C 1.350 176.058 174.900 -0.320 0.000 1.240 174 G CA 1.421 46.313 45.100 -0.348 0.000 0.792 174 G HN 0.551 nan 8.290 nan 0.000 0.593 175 I N 0.073 120.428 120.570 -0.357 0.000 2.270 175 I HA 0.031 4.202 4.170 0.002 0.000 0.239 175 I C 2.787 178.827 176.117 -0.130 0.000 1.080 175 I CA 0.482 61.547 61.300 -0.391 0.000 1.383 175 I CB -0.389 37.127 38.000 -0.807 0.000 1.097 175 I HN 0.098 nan 8.210 nan 0.000 0.420 176 L N -0.072 121.093 121.223 -0.098 0.000 2.044 176 L HA -0.200 4.141 4.340 0.002 0.000 0.205 176 L C 2.779 179.791 176.870 0.237 0.000 1.075 176 L CA 1.528 56.492 54.840 0.208 0.000 0.747 176 L CB -0.930 41.191 42.059 0.104 0.000 0.903 176 L HN 0.307 nan 8.230 nan 0.000 0.435 177 H N -0.192 118.800 119.070 -0.130 0.000 2.395 177 H HA -0.195 4.363 4.556 0.002 0.000 0.299 177 H C 1.898 177.054 175.328 -0.286 0.000 1.070 177 H CA 1.184 57.080 56.048 -0.254 0.000 1.356 177 H CB -0.167 29.117 29.762 -0.797 0.000 1.401 177 H HN 0.215 nan 8.280 nan 0.000 0.524 178 F N -0.210 119.393 119.950 -0.579 0.000 2.236 178 F HA -0.225 4.304 4.527 0.004 0.000 0.302 178 F C 1.761 177.109 175.800 -0.753 0.000 1.073 178 F CA 1.293 58.662 58.000 -1.053 0.000 1.336 178 F CB -0.365 38.156 39.000 -0.797 0.000 1.040 178 F HN 0.226 nan 8.300 nan 0.000 0.507 179 C N 0.169 119.229 119.300 -0.401 0.000 2.791 179 C HA 0.485 4.946 4.460 0.002 0.000 0.270 179 C C 1.936 176.568 174.990 -0.597 0.000 1.257 179 C CA 0.622 59.321 59.018 -0.531 0.000 1.699 179 C CB -0.722 26.759 27.740 -0.432 0.000 1.904 179 C HN 0.859 nan 8.230 nan 0.000 0.603 180 G N -0.103 108.418 108.800 -0.466 0.000 2.218 180 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 180 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 180 G C 0.036 174.899 174.900 -0.062 0.000 0.994 180 G CA -0.515 44.378 45.100 -0.344 0.000 0.637 180 G HN 0.306 nan 8.290 nan 0.000 0.505 181 F N 2.142 122.149 119.950 0.094 0.000 2.595 181 F HA 0.364 4.893 4.527 0.004 0.000 0.359 181 F C 1.384 177.337 175.800 0.254 0.000 1.147 181 F CA 0.580 58.705 58.000 0.208 0.000 1.341 181 F CB 0.524 39.678 39.000 0.256 0.000 1.104 181 F HN 0.119 nan 8.300 nan 0.000 0.603 182 Q N 2.201 122.282 119.800 0.469 0.000 2.349 182 Q HA 0.341 4.682 4.340 0.002 0.000 0.254 182 Q C -0.928 175.267 176.000 0.325 0.000 0.980 182 Q CA -0.632 55.377 55.803 0.343 0.000 0.924 182 Q CB 1.409 30.260 28.738 0.189 0.000 1.209 182 Q HN 0.335 nan 8.270 nan 0.000 0.445 183 V N 5.202 125.334 119.914 0.364 0.000 2.455 183 V HA 0.170 4.291 4.120 0.002 0.000 0.273 183 V C 0.400 176.600 176.094 0.177 0.000 1.045 183 V CA -0.186 62.285 62.300 0.285 0.000 0.976 183 V CB 0.221 32.282 31.823 0.397 0.000 0.993 183 V HN 0.651 nan 8.190 nan 0.000 0.475 184 L N 3.427 124.727 121.223 0.128 0.000 2.439 184 L HA 0.397 4.738 4.340 0.002 0.000 0.259 184 L C 0.872 177.784 176.870 0.070 0.000 1.129 184 L CA -0.679 54.213 54.840 0.087 0.000 0.803 184 L CB 0.588 42.700 42.059 0.088 0.000 1.161 184 L HN 0.598 nan 8.230 nan 0.000 0.462 185 E N 2.900 123.131 120.200 0.051 0.000 2.694 185 E HA -0.021 4.330 4.350 0.002 0.000 0.250 185 E C -2.156 174.458 176.600 0.023 0.000 0.963 185 E CA -1.171 55.249 56.400 0.033 0.000 0.949 185 E CB -0.126 29.593 29.700 0.033 0.000 0.911 185 E HN 0.240 nan 8.360 nan 0.000 0.500 186 P HA -0.038 nan 4.420 nan 0.000 0.271 186 P C -0.790 176.433 177.300 -0.127 0.000 1.216 186 P CA -0.185 62.878 63.100 -0.060 0.000 0.776 186 P CB 0.779 32.438 31.700 -0.068 0.000 0.881 187 Q N 3.016 122.679 119.800 -0.229 0.000 2.361 187 Q HA 0.307 4.648 4.340 0.002 0.000 0.250 187 Q C -1.011 174.750 176.000 -0.397 0.000 1.023 187 Q CA 0.046 55.651 55.803 -0.331 0.000 0.915 187 Q CB -0.448 27.905 28.738 -0.641 0.000 1.238 187 Q HN 0.393 nan 8.270 nan 0.000 0.451 188 L N 4.347 125.359 121.223 -0.351 0.000 2.264 188 L HA 0.417 4.758 4.340 0.002 0.000 0.287 188 L C -0.090 176.478 176.870 -0.503 0.000 1.039 188 L CA -0.730 53.798 54.840 -0.519 0.000 0.829 188 L CB 1.041 42.711 42.059 -0.649 0.000 1.211 188 L HN 0.636 nan 8.230 nan 0.000 0.427 189 T N -0.946 113.356 114.554 -0.421 0.000 3.016 189 T HA 0.397 4.748 4.350 0.002 0.000 0.335 189 T C -0.087 174.490 174.700 -0.205 0.000 1.176 189 T CA -0.571 61.390 62.100 -0.231 0.000 0.987 189 T CB -0.320 68.491 68.868 -0.095 0.000 1.073 189 T HN 0.123 nan 8.240 nan 0.000 0.547 190 Y N 2.090 122.361 120.300 -0.047 0.000 2.385 190 Y HA 0.248 4.799 4.550 0.002 0.000 0.346 190 Y C 1.702 177.589 175.900 -0.020 0.000 1.270 190 Y CA 0.190 58.284 58.100 -0.011 0.000 1.472 190 Y CB 0.379 38.860 38.460 0.035 0.000 1.354 190 Y HN 0.930 nan 8.280 nan 0.000 0.611 191 S N -0.405 115.414 115.700 0.200 0.000 3.368 191 S HA -0.308 4.163 4.470 0.002 0.000 0.381 191 S C 1.069 175.710 174.600 0.067 0.000 0.975 191 S CA 0.666 58.933 58.200 0.111 0.000 1.199 191 S CB -1.971 61.258 63.200 0.048 0.000 0.902 191 S HN 0.685 nan 8.310 nan 0.000 0.472 192 I N 1.940 122.500 120.570 -0.015 0.000 2.315 192 I HA -0.005 4.166 4.170 0.002 0.000 0.251 192 I C 2.177 178.212 176.117 -0.137 0.000 1.125 192 I CA 1.912 63.112 61.300 -0.166 0.000 1.392 192 I CB -0.952 36.903 38.000 -0.241 0.000 1.065 192 I HN 0.587 nan 8.210 nan 0.000 0.424 193 G N -0.891 107.897 108.800 -0.019 0.000 2.990 193 G HA2 -0.099 3.862 3.960 0.002 0.000 0.206 193 G HA3 -0.099 3.862 3.960 0.002 0.000 0.206 193 G C 0.790 175.528 174.900 -0.270 0.000 1.169 193 G CA 0.219 45.262 45.100 -0.095 0.000 0.819 193 G HN 0.629 nan 8.290 nan 0.000 0.517 194 H N -0.334 118.686 119.070 -0.083 0.000 2.885 194 H HA 0.137 4.694 4.556 0.001 0.000 0.237 194 H C -0.480 174.804 175.328 -0.073 0.000 1.229 194 H CA -0.198 55.812 56.048 -0.064 0.000 0.947 194 H CB 0.760 30.497 29.762 -0.043 0.000 2.223 194 H HN 0.091 nan 8.280 nan 0.000 0.628 195 T N 3.081 117.610 114.554 -0.041 0.000 2.786 195 T HA 0.274 4.625 4.350 0.002 0.000 0.283 195 T C -2.496 172.152 174.700 -0.086 0.000 0.992 195 T CA -1.434 60.625 62.100 -0.069 0.000 0.954 195 T CB 2.262 71.050 68.868 -0.134 0.000 0.934 195 T HN 0.035 nan 8.240 nan 0.000 0.440 196 P HA 0.157 nan 4.420 nan 0.000 0.265 196 P C 0.823 178.096 177.300 -0.043 0.000 1.193 196 P CA -0.137 62.938 63.100 -0.041 0.000 0.765 196 P CB 0.423 32.110 31.700 -0.023 0.000 0.823 197 A N 4.034 126.832 122.820 -0.035 0.000 1.906 197 A HA -0.326 3.995 4.320 0.002 0.000 0.222 197 A C 1.859 179.439 177.584 -0.005 0.000 1.282 197 A CA 2.444 54.469 52.037 -0.020 0.000 0.675 197 A CB -1.520 17.474 19.000 -0.011 0.000 0.838 197 A HN 0.579 nan 8.150 nan 0.000 0.469 198 D N -0.415 119.984 120.400 -0.002 0.000 2.182 198 D HA -0.071 4.570 4.640 0.002 0.000 0.201 198 D C 2.178 178.485 176.300 0.012 0.000 0.986 198 D CA 1.482 55.487 54.000 0.008 0.000 0.847 198 D CB -0.378 40.426 40.800 0.006 0.000 0.942 198 D HN 0.537 nan 8.370 nan 0.000 0.467 199 A N 1.387 124.205 122.820 -0.003 0.000 1.897 199 A HA -0.148 4.173 4.320 0.002 0.000 0.215 199 A C 2.174 179.757 177.584 -0.001 0.000 1.181 199 A CA 0.839 52.874 52.037 -0.005 0.000 0.620 199 A CB -0.312 18.674 19.000 -0.022 0.000 0.821 199 A HN 0.128 nan 8.150 nan 0.000 0.443 200 R N -0.300 120.182 120.500 -0.029 0.000 2.120 200 R HA -0.028 4.313 4.340 0.002 0.000 0.234 200 R C 1.924 178.319 176.300 0.157 0.000 1.123 200 R CA 1.375 57.464 56.100 -0.017 0.000 0.975 200 R CB -0.582 29.653 30.300 -0.108 0.000 0.866 200 R HN 0.545 nan 8.270 nan 0.000 0.446 201 I N 1.264 121.895 120.570 0.103 0.000 2.142 201 I HA -0.300 3.871 4.170 0.002 0.000 0.240 201 I C 2.558 178.739 176.117 0.107 0.000 1.078 201 I CA 1.352 62.716 61.300 0.107 0.000 1.343 201 I CB -0.394 37.644 38.000 0.064 0.000 1.046 201 I HN 0.170 nan 8.210 nan 0.000 0.405 202 Q N 0.681 120.530 119.800 0.082 0.000 2.061 202 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 202 Q C 2.326 178.391 176.000 0.108 0.000 0.984 202 Q CA 1.729 57.578 55.803 0.077 0.000 0.846 202 Q CB -0.568 28.202 28.738 0.055 0.000 0.902 202 Q HN 0.577 nan 8.270 nan 0.000 0.421 203 I N 0.704 121.352 120.570 0.131 0.000 2.236 203 I HA -0.326 3.845 4.170 0.002 0.000 0.249 203 I C 2.343 178.594 176.117 0.224 0.000 1.102 203 I CA 1.089 62.495 61.300 0.177 0.000 1.365 203 I CB -0.343 37.790 38.000 0.222 0.000 1.051 203 I HN 0.145 nan 8.210 nan 0.000 0.420 204 L N -0.116 121.242 121.223 0.226 0.000 2.044 204 L HA -0.165 4.176 4.340 0.002 0.000 0.205 204 L C 2.632 179.589 176.870 0.145 0.000 1.075 204 L CA 1.130 56.073 54.840 0.171 0.000 0.747 204 L CB -0.492 41.634 42.059 0.112 0.000 0.903 204 L HN 0.174 nan 8.230 nan 0.000 0.435 205 E N 0.112 120.375 120.200 0.104 0.000 2.204 205 E HA -0.130 4.221 4.350 0.002 0.000 0.194 205 E C 2.065 178.714 176.600 0.081 0.000 0.989 205 E CA 1.088 57.528 56.400 0.066 0.000 0.824 205 E CB -0.232 29.497 29.700 0.049 0.000 0.756 205 E HN 0.507 nan 8.360 nan 0.000 0.477 206 G N 0.440 109.313 108.800 0.121 0.000 2.414 206 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 206 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 206 G C 1.506 176.523 174.900 0.194 0.000 1.188 206 G CA 0.592 45.770 45.100 0.129 0.000 0.783 206 G HN 0.401 nan 8.290 nan 0.000 0.537 207 W N 1.457 122.744 121.300 -0.023 0.000 2.318 207 W HA -0.170 4.490 4.660 0.001 0.000 0.313 207 W C 2.509 178.991 176.519 -0.062 0.000 1.221 207 W CA 1.457 58.770 57.345 -0.052 0.000 1.266 207 W CB 0.073 29.485 29.460 -0.080 0.000 1.150 207 W HN 0.185 nan 8.180 nan 0.000 0.496 208 K N -0.043 120.313 120.400 -0.073 0.000 2.026 208 K HA -0.190 4.131 4.320 0.002 0.000 0.208 208 K C 2.062 178.568 176.600 -0.158 0.000 1.048 208 K CA 1.287 57.436 56.287 -0.230 0.000 0.929 208 K CB -0.325 32.098 32.500 -0.128 0.000 0.713 208 K HN -0.092 nan 8.250 nan 0.000 0.439 209 K N 0.842 121.211 120.400 -0.050 0.000 2.148 209 K HA -0.120 4.201 4.320 0.002 0.000 0.204 209 K C 2.052 178.638 176.600 -0.022 0.000 1.050 209 K CA 0.954 57.226 56.287 -0.024 0.000 0.942 209 K CB -0.144 32.364 32.500 0.013 0.000 0.724 209 K HN 0.156 nan 8.250 nan 0.000 0.446 210 R N 1.046 121.545 120.500 -0.002 0.000 2.081 210 R HA -0.041 4.300 4.340 0.002 0.000 0.235 210 R C 2.137 178.400 176.300 -0.062 0.000 1.131 210 R CA 0.984 57.099 56.100 0.024 0.000 0.960 210 R CB -0.253 30.136 30.300 0.149 0.000 0.856 210 R HN 0.087 nan 8.270 nan 0.000 0.436 211 L N 0.882 121.964 121.223 -0.235 0.000 2.549 211 L HA -0.098 4.243 4.340 0.002 0.000 0.230 211 L C 1.560 178.335 176.870 -0.159 0.000 1.162 211 L CA 0.994 55.638 54.840 -0.326 0.000 0.834 211 L CB -0.305 41.384 42.059 -0.616 0.000 0.947 211 L HN 0.305 nan 8.230 nan 0.000 0.452 212 E N 0.138 120.295 120.200 -0.073 0.000 2.482 212 E HA -0.043 4.308 4.350 0.002 0.000 0.196 212 E C 0.632 177.282 176.600 0.083 0.000 1.047 212 E CA 0.290 56.697 56.400 0.012 0.000 0.869 212 E CB 0.177 29.880 29.700 0.006 0.000 0.836 212 E HN 0.541 nan 8.360 nan 0.000 0.520 213 N N -0.137 118.613 118.700 0.083 0.000 2.039 213 N HA 0.009 4.750 4.740 0.002 0.000 0.228 213 N C 1.076 176.680 175.510 0.157 0.000 1.369 213 N CA 0.042 53.173 53.050 0.135 0.000 0.806 213 N CB 0.487 39.031 38.487 0.095 0.000 1.190 213 N HN 0.043 nan 8.380 nan 0.000 0.506 214 I N 0.847 121.492 120.570 0.125 0.000 2.300 214 I HA -0.196 3.975 4.170 0.002 0.000 0.252 214 I C 1.839 178.087 176.117 0.219 0.000 1.119 214 I CA 1.513 62.888 61.300 0.125 0.000 1.384 214 I CB -0.093 37.929 38.000 0.037 0.000 1.062 214 I HN 0.364 nan 8.210 nan 0.000 0.426 215 W N 0.691 122.078 121.300 0.145 0.000 2.937 215 W HA -0.084 4.576 4.660 -0.000 0.000 0.245 215 W C 0.928 177.535 176.519 0.146 0.000 1.306 215 W CA 0.724 58.189 57.345 0.201 0.000 1.470 215 W CB 0.055 29.721 29.460 0.344 0.000 1.132 215 W HN 0.239 nan 8.180 nan 0.000 0.675 216 D N 0.114 120.617 120.400 0.171 0.000 2.417 216 D HA 0.013 4.654 4.640 0.002 0.000 0.207 216 D C 0.489 176.801 176.300 0.019 0.000 1.075 216 D CA 0.295 54.341 54.000 0.076 0.000 0.851 216 D CB 0.207 41.086 40.800 0.130 0.000 0.976 216 D HN 0.220 nan 8.370 nan 0.000 0.505 217 E N 0.590 120.805 120.200 0.025 0.000 2.470 217 E HA 0.056 4.407 4.350 0.002 0.000 0.258 217 E C 0.425 177.017 176.600 -0.013 0.000 1.295 217 E CA 0.486 56.897 56.400 0.019 0.000 1.032 217 E CB 0.517 30.238 29.700 0.035 0.000 0.980 217 E HN -0.104 nan 8.360 nan 0.000 0.500 218 T N 1.168 115.723 114.554 0.002 0.000 2.786 218 T HA 0.360 4.711 4.350 0.002 0.000 0.283 218 T C -2.555 172.152 174.700 0.012 0.000 0.992 218 T CA -2.413 59.687 62.100 0.001 0.000 0.954 218 T CB 1.058 69.932 68.868 0.011 0.000 0.934 218 T HN 0.059 nan 8.240 nan 0.000 0.440 219 P HA 0.095 nan 4.420 nan 0.000 0.271 219 P C -0.160 177.155 177.300 0.025 0.000 1.228 219 P CA -0.295 62.829 63.100 0.039 0.000 0.797 219 P CB 0.428 32.169 31.700 0.069 0.000 0.914 220 L N 0.037 121.256 121.223 -0.008 0.000 2.439 220 L HA 0.249 4.590 4.340 0.002 0.000 0.261 220 L C 0.369 177.111 176.870 -0.213 0.000 1.153 220 L CA -0.526 54.237 54.840 -0.129 0.000 0.808 220 L CB 0.100 42.015 42.059 -0.241 0.000 1.126 220 L HN 0.354 nan 8.230 nan 0.000 0.460 221 Y N 1.229 121.314 120.300 -0.358 0.000 2.308 221 Y HA 0.443 4.994 4.550 0.002 0.000 0.329 221 Y C -0.996 174.620 175.900 -0.473 0.000 1.111 221 Y CA -0.384 57.553 58.100 -0.273 0.000 1.179 221 Y CB 0.669 39.055 38.460 -0.123 0.000 1.201 221 Y HN 0.177 nan 8.280 nan 0.000 0.483 222 F N 3.453 122.915 119.950 -0.812 0.000 2.569 222 F HA 0.599 5.127 4.527 0.002 0.000 0.312 222 F C -0.086 175.337 175.800 -0.628 0.000 1.109 222 F CA -1.272 56.418 58.000 -0.516 0.000 0.919 222 F CB 1.437 40.113 39.000 -0.540 0.000 1.211 222 F HN 0.672 nan 8.300 nan 0.000 0.446 223 A N 4.450 127.284 122.820 0.025 0.000 2.537 223 A HA 0.379 4.700 4.320 0.002 0.000 0.260 223 A C -2.399 175.282 177.584 0.162 0.000 1.082 223 A CA -0.872 51.231 52.037 0.110 0.000 0.765 223 A CB -0.879 18.262 19.000 0.236 0.000 1.019 223 A HN 0.414 nan 8.150 nan 0.000 0.507 224 P HA 0.021 nan 4.420 nan 0.000 0.266 224 P C 1.083 178.545 177.300 0.270 0.000 1.195 224 P CA 0.487 63.695 63.100 0.180 0.000 0.768 224 P CB 0.737 32.529 31.700 0.154 0.000 0.838 225 S N 0.794 116.612 115.700 0.197 0.000 2.442 225 S HA -0.163 4.308 4.470 0.002 0.000 0.236 225 S C 1.740 176.536 174.600 0.326 0.000 1.007 225 S CA 1.281 59.611 58.200 0.216 0.000 0.965 225 S CB -1.358 61.906 63.200 0.105 0.000 0.773 225 S HN 0.526 nan 8.310 nan 0.000 0.504 226 S N 2.121 117.946 115.700 0.209 0.000 2.493 226 S HA 0.068 4.539 4.470 0.002 0.000 0.243 226 S C 1.532 176.192 174.600 0.100 0.000 0.991 226 S CA 0.803 59.087 58.200 0.140 0.000 0.957 226 S CB -0.887 62.369 63.200 0.093 0.000 0.756 226 S HN 0.621 nan 8.310 nan 0.000 0.521 227 L N -0.478 120.800 121.223 0.091 0.000 2.591 227 L HA 0.378 4.719 4.340 0.002 0.000 0.228 227 L C -0.312 176.284 176.870 -0.456 0.000 1.133 227 L CA -0.099 54.606 54.840 -0.224 0.000 0.880 227 L CB -0.287 41.520 42.059 -0.420 0.000 1.033 227 L HN 0.227 nan 8.230 nan 0.000 0.450 228 F N -1.227 118.724 119.950 0.002 0.000 2.538 228 F HA 0.334 4.861 4.527 0.000 0.000 0.325 228 F C 0.382 176.194 175.800 0.021 0.000 1.066 228 F CA -1.364 56.648 58.000 0.021 0.000 0.946 228 F CB 0.826 39.864 39.000 0.063 0.000 1.199 228 F HN -0.206 nan 8.300 nan 0.000 0.473 229 D N 3.081 123.582 120.400 0.168 0.000 2.494 229 D HA 0.210 4.851 4.640 0.002 0.000 0.217 229 D C 0.083 176.357 176.300 -0.042 0.000 1.153 229 D CA 0.044 54.069 54.000 0.042 0.000 0.954 229 D CB 0.567 41.358 40.800 -0.016 0.000 1.034 229 D HN 0.392 nan 8.370 nan 0.000 0.518 230 L N 3.158 124.405 121.223 0.040 0.000 2.530 230 L HA 0.001 4.342 4.340 0.002 0.000 0.247 230 L C 0.061 176.765 176.870 -0.276 0.000 1.416 230 L CA -0.089 54.774 54.840 0.038 0.000 1.202 230 L CB -1.392 40.811 42.059 0.240 0.000 1.415 230 L HN 0.213 nan 8.230 nan 0.000 0.443 231 N N -1.305 116.920 118.700 -0.791 0.000 2.537 231 N HA 0.123 4.864 4.740 0.002 0.000 0.281 231 N C 0.172 175.332 175.510 -0.582 0.000 1.097 231 N CA -0.822 51.918 53.050 -0.516 0.000 0.964 231 N CB 0.273 38.652 38.487 -0.179 0.000 1.588 231 N HN -0.000 nan 8.380 nan 0.000 0.511 232 F N 1.026 120.709 119.950 -0.444 0.000 2.127 232 F HA -0.427 4.101 4.527 0.001 0.000 0.299 232 F C 2.353 178.070 175.800 -0.138 0.000 1.068 232 F CA 1.994 59.889 58.000 -0.175 0.000 1.263 232 F CB 0.227 39.245 39.000 0.029 0.000 1.016 232 F HN 0.717 nan 8.300 nan 0.000 0.491 233 Q N -0.528 119.317 119.800 0.075 0.000 2.291 233 Q HA -0.084 4.256 4.340 0.002 0.000 0.205 233 Q C 1.774 177.772 176.000 -0.004 0.000 0.970 233 Q CA 1.183 57.001 55.803 0.025 0.000 0.876 233 Q CB -0.420 28.320 28.738 0.004 0.000 0.935 233 Q HN 0.393 nan 8.270 nan 0.000 0.455 234 A N 0.732 123.515 122.820 -0.062 0.000 2.308 234 A HA 0.488 4.809 4.320 0.002 0.000 0.217 234 A C 1.528 179.101 177.584 -0.017 0.000 1.216 234 A CA 0.347 52.355 52.037 -0.049 0.000 0.864 234 A CB -0.055 18.900 19.000 -0.076 0.000 0.902 234 A HN 0.549 nan 8.150 nan 0.000 0.499 235 G N -1.733 107.066 108.800 -0.002 0.000 2.143 235 G HA2 -0.270 3.691 3.960 0.002 0.000 0.248 235 G HA3 -0.270 3.691 3.960 0.002 0.000 0.248 235 G C 0.394 175.413 174.900 0.197 0.000 0.991 235 G CA 0.051 45.227 45.100 0.128 0.000 0.689 235 G HN 0.908 nan 8.290 nan 0.000 0.522 236 F N -2.285 117.728 119.950 0.104 0.000 3.093 236 F HA -0.230 4.297 4.527 0.000 0.000 0.283 236 F C 1.412 177.344 175.800 0.219 0.000 0.848 236 F CA 1.148 59.217 58.000 0.113 0.000 1.059 236 F CB -1.737 37.283 39.000 0.034 0.000 1.191 236 F HN 0.444 nan 8.300 nan 0.000 0.514 237 L N -0.254 121.122 121.223 0.255 0.000 2.456 237 L HA 0.263 4.604 4.340 0.002 0.000 0.257 237 L C 0.985 177.968 176.870 0.189 0.000 1.162 237 L CA -0.640 54.343 54.840 0.240 0.000 0.808 237 L CB 0.580 42.712 42.059 0.122 0.000 1.136 237 L HN 0.175 nan 8.230 nan 0.000 0.466 238 M N 1.648 121.262 119.600 0.023 0.000 2.246 238 M HA 0.096 4.577 4.480 0.002 0.000 0.350 238 M C -0.092 176.097 176.300 -0.186 0.000 1.406 238 M CA -0.040 55.063 55.300 -0.328 0.000 1.089 238 M CB 0.231 32.575 32.600 -0.427 0.000 1.782 238 M HN 0.346 nan 8.290 nan 0.000 0.457 239 K N 3.752 124.035 120.400 -0.195 0.000 2.550 239 K HA -0.139 4.182 4.320 0.002 0.000 0.280 239 K C 0.751 177.295 176.600 -0.093 0.000 0.987 239 K CA 0.161 56.385 56.287 -0.105 0.000 1.048 239 K CB 0.505 32.950 32.500 -0.091 0.000 0.879 239 K HN 0.569 nan 8.250 nan 0.000 0.491 240 K N 2.671 123.037 120.400 -0.057 0.000 2.059 240 K HA -0.237 4.084 4.320 0.002 0.000 0.212 240 K C 1.505 178.076 176.600 -0.048 0.000 1.050 240 K CA 1.976 58.236 56.287 -0.046 0.000 0.927 240 K CB -0.099 32.383 32.500 -0.030 0.000 0.714 240 K HN 0.522 nan 8.250 nan 0.000 0.447 241 E N 0.032 120.205 120.200 -0.046 0.000 2.110 241 E HA -0.109 4.242 4.350 0.002 0.000 0.193 241 E C 1.944 178.512 176.600 -0.053 0.000 0.988 241 E CA 0.972 57.347 56.400 -0.041 0.000 0.804 241 E CB -0.351 29.330 29.700 -0.033 0.000 0.745 241 E HN 0.020 nan 8.360 nan 0.000 0.458 242 V N 1.272 121.139 119.914 -0.080 0.000 2.358 242 V HA -0.284 3.837 4.120 0.002 0.000 0.246 242 V C 2.268 178.304 176.094 -0.097 0.000 1.047 242 V CA 1.873 64.111 62.300 -0.104 0.000 1.035 242 V CB -0.625 31.090 31.823 -0.180 0.000 0.658 242 V HN 0.271 nan 8.190 nan 0.000 0.452 243 Q N -0.200 119.542 119.800 -0.096 0.000 2.030 243 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 243 Q C 2.110 178.079 176.000 -0.051 0.000 0.986 243 Q CA 1.925 57.683 55.803 -0.075 0.000 0.843 243 Q CB -0.408 28.293 28.738 -0.061 0.000 0.904 243 Q HN 0.626 nan 8.270 nan 0.000 0.420 244 D N 0.883 121.258 120.400 -0.043 0.000 2.156 244 D HA -0.235 4.406 4.640 0.002 0.000 0.190 244 D C 1.682 177.965 176.300 -0.028 0.000 0.998 244 D CA 1.403 55.384 54.000 -0.031 0.000 0.842 244 D CB -0.454 40.330 40.800 -0.027 0.000 0.974 244 D HN 0.321 nan 8.370 nan 0.000 0.447 245 E N 0.294 120.477 120.200 -0.029 0.000 2.219 245 E HA -0.210 4.141 4.350 0.002 0.000 0.198 245 E C 1.359 177.948 176.600 -0.018 0.000 0.998 245 E CA 0.974 57.361 56.400 -0.021 0.000 0.818 245 E CB 0.202 29.890 29.700 -0.021 0.000 0.741 245 E HN 0.164 nan 8.360 nan 0.000 0.477 246 E N 0.065 120.250 120.200 -0.026 0.000 2.442 246 E HA -0.033 4.317 4.350 0.002 0.000 0.195 246 E C 1.525 178.115 176.600 -0.017 0.000 1.030 246 E CA 0.291 56.681 56.400 -0.017 0.000 0.869 246 E CB 0.170 29.854 29.700 -0.027 0.000 0.857 246 E HN 0.291 nan 8.360 nan 0.000 0.505 247 K N 0.843 121.229 120.400 -0.023 0.000 2.211 247 K HA -0.091 4.230 4.320 0.002 0.000 0.203 247 K C 1.631 178.218 176.600 -0.022 0.000 1.050 247 K CA 0.934 57.207 56.287 -0.024 0.000 0.945 247 K CB 0.013 32.498 32.500 -0.024 0.000 0.732 247 K HN -0.065 nan 8.250 nan 0.000 0.451 248 N N 0.969 119.658 118.700 -0.017 0.000 2.336 248 N HA -0.039 4.702 4.740 0.002 0.000 0.189 248 N C -0.538 174.965 175.510 -0.011 0.000 1.113 248 N CA 0.292 53.332 53.050 -0.015 0.000 0.858 248 N CB 0.362 38.842 38.487 -0.011 0.000 0.970 248 N HN -0.144 nan 8.380 nan 0.000 0.471 249 K N 0.805 121.201 120.400 -0.006 0.000 2.172 249 K HA 0.080 4.400 4.320 0.002 0.000 0.276 249 K C 0.727 177.316 176.600 -0.018 0.000 1.013 249 K CA -0.275 56.020 56.287 0.012 0.000 0.913 249 K CB 1.822 34.343 32.500 0.035 0.000 1.055 249 K HN 0.079 nan 8.250 nan 0.000 0.461 250 K N 1.800 122.179 120.400 -0.035 0.000 2.031 250 K HA 0.018 4.339 4.320 0.002 0.000 0.205 250 K C -0.080 176.309 176.600 -0.352 0.000 1.049 250 K CA 1.136 57.287 56.287 -0.226 0.000 0.939 250 K CB 0.153 32.446 32.500 -0.345 0.000 0.717 250 K HN 0.319 nan 8.250 nan 0.000 0.438 251 F N 0.562 120.510 119.950 -0.003 0.000 2.399 251 F HA 0.350 4.878 4.527 0.001 0.000 0.334 251 F C 1.134 176.944 175.800 0.016 0.000 1.097 251 F CA -0.824 57.178 58.000 0.004 0.000 1.076 251 F CB 1.206 40.202 39.000 -0.007 0.000 1.162 251 F HN 0.023 nan 8.300 nan 0.000 0.495 252 G N 1.714 110.641 108.800 0.212 0.000 2.683 252 G HA2 0.268 4.229 3.960 0.002 0.000 0.260 252 G HA3 0.268 4.229 3.960 0.002 0.000 0.260 252 G C 0.691 175.704 174.900 0.189 0.000 1.238 252 G CA -0.530 44.669 45.100 0.165 0.000 0.934 252 G HN 0.725 nan 8.290 nan 0.000 0.534 253 L N -0.185 121.161 121.223 0.205 0.000 2.209 253 L HA 0.208 4.549 4.340 0.002 0.000 0.207 253 L C 1.284 178.353 176.870 0.332 0.000 1.094 253 L CA 1.058 56.069 54.840 0.285 0.000 0.790 253 L CB -0.346 41.915 42.059 0.337 0.000 0.932 253 L HN 0.650 nan 8.230 nan 0.000 0.447 254 S N -3.770 112.067 115.700 0.227 0.000 2.636 254 S HA 0.256 4.727 4.470 0.002 0.000 0.266 254 S C 0.478 174.981 174.600 -0.162 0.000 1.147 254 S CA -0.615 57.645 58.200 0.101 0.000 0.815 254 S CB 1.349 64.674 63.200 0.208 0.000 1.119 254 S HN -0.261 nan 8.310 nan 0.000 0.470 255 V N 1.416 121.120 119.914 -0.350 0.000 2.278 255 V HA -0.144 3.977 4.120 0.002 0.000 0.251 255 V C 2.684 178.222 176.094 -0.926 0.000 1.062 255 V CA 2.809 64.774 62.300 -0.558 0.000 1.038 255 V CB -1.603 29.947 31.823 -0.457 0.000 0.646 255 V HN 1.078 nan 8.190 nan 0.000 0.447 256 G N -1.391 106.262 108.800 -1.911 0.000 2.394 256 G HA2 -0.164 3.797 3.960 0.002 0.000 0.215 256 G HA3 -0.164 3.797 3.960 0.002 0.000 0.215 256 G C 0.778 175.415 174.900 -0.438 0.000 1.165 256 G CA 0.297 44.566 45.100 -1.385 0.000 0.784 256 G HN 0.677 nan 8.290 nan 0.000 0.535 257 H N 0.395 119.390 119.070 -0.126 0.000 2.483 257 H HA 0.205 4.762 4.556 0.002 0.000 0.224 257 H C 1.283 176.645 175.328 0.056 0.000 1.690 257 H CA -0.463 55.618 56.048 0.055 0.000 1.217 257 H CB 0.098 29.961 29.762 0.168 0.000 1.619 257 H HN 0.491 nan 8.280 nan 0.000 0.528 258 H N 0.645 119.714 119.070 -0.001 0.000 2.548 258 H HA 0.008 4.565 4.556 0.001 0.000 0.268 258 H C 0.902 176.249 175.328 0.031 0.000 0.975 258 H CA 0.021 56.071 56.048 0.005 0.000 1.195 258 H CB 0.101 29.835 29.762 -0.047 0.000 1.397 258 H HN 0.450 nan 8.280 nan 0.000 0.572 259 L N 0.722 121.786 121.223 -0.266 0.000 3.737 259 L HA -0.255 4.086 4.340 0.002 0.000 0.418 259 L C 1.334 178.100 176.870 -0.173 0.000 1.216 259 L CA 0.687 55.419 54.840 -0.181 0.000 0.915 259 L CB -1.890 40.140 42.059 -0.049 0.000 1.834 259 L HN 0.708 nan 8.230 nan 0.000 0.943 260 G N -1.192 107.432 108.800 -0.293 0.000 2.168 260 G HA2 -0.314 3.647 3.960 0.002 0.000 0.257 260 G HA3 -0.314 3.647 3.960 0.002 0.000 0.257 260 G C 0.518 175.436 174.900 0.030 0.000 0.997 260 G CA 1.258 46.322 45.100 -0.060 0.000 0.708 260 G HN 0.549 nan 8.290 nan 0.000 0.520 261 K N -0.720 119.711 120.400 0.052 0.000 2.209 261 K HA 0.637 4.957 4.320 0.002 0.000 0.252 261 K C 0.190 176.820 176.600 0.050 0.000 1.062 261 K CA -0.604 55.694 56.287 0.018 0.000 1.003 261 K CB 0.607 33.093 32.500 -0.024 0.000 1.495 261 K HN 0.021 nan 8.250 nan 0.000 0.641 262 S N 1.153 116.838 115.700 -0.026 0.000 2.481 262 S HA 0.238 4.709 4.470 0.002 0.000 0.276 262 S C 0.067 174.794 174.600 0.211 0.000 1.247 262 S CA -0.450 57.769 58.200 0.030 0.000 1.053 262 S CB -0.218 62.883 63.200 -0.165 0.000 0.925 262 S HN 0.236 nan 8.310 nan 0.000 0.491 263 I N 6.046 126.715 120.570 0.165 0.000 2.533 263 I HA 0.151 4.322 4.170 0.002 0.000 0.284 263 I C -1.922 174.298 176.117 0.172 0.000 1.109 263 I CA -1.959 59.423 61.300 0.138 0.000 1.412 263 I CB 0.426 38.435 38.000 0.015 0.000 1.396 263 I HN 0.337 nan 8.210 nan 0.000 0.543 264 P HA -0.015 nan 4.420 nan 0.000 0.266 264 P C -0.377 176.901 177.300 -0.036 0.000 1.193 264 P CA 0.047 63.122 63.100 -0.042 0.000 0.770 264 P CB 0.260 31.909 31.700 -0.086 0.000 0.836 265 T N 2.756 117.258 114.554 -0.087 0.000 2.946 265 T HA -0.046 4.305 4.350 0.002 0.000 0.311 265 T C 0.236 174.921 174.700 -0.025 0.000 1.063 265 T CA 0.173 62.249 62.100 -0.041 0.000 1.139 265 T CB -0.397 68.435 68.868 -0.059 0.000 0.994 265 T HN 0.523 nan 8.240 nan 0.000 0.547 266 D N 2.003 122.406 120.400 0.005 0.000 2.779 266 D HA -0.222 4.419 4.640 0.002 0.000 0.223 266 D C 1.219 177.525 176.300 0.010 0.000 1.227 266 D CA 0.480 54.492 54.000 0.019 0.000 0.653 266 D CB -0.820 39.991 40.800 0.018 0.000 0.973 266 D HN 0.754 nan 8.370 nan 0.000 0.402 267 N N 0.081 118.791 118.700 0.017 0.000 2.120 267 N HA -0.206 4.534 4.740 0.002 0.000 0.188 267 N C 0.975 176.490 175.510 0.009 0.000 1.024 267 N CA 0.693 53.754 53.050 0.019 0.000 0.852 267 N CB 0.197 38.709 38.487 0.042 0.000 1.003 267 N HN 0.151 nan 8.380 nan 0.000 0.424 268 Q N 0.062 119.896 119.800 0.057 0.000 2.246 268 Q HA 0.244 4.585 4.340 0.002 0.000 0.202 268 Q C 0.805 176.832 176.000 0.045 0.000 0.883 268 Q CA 0.038 55.884 55.803 0.072 0.000 0.952 268 Q CB 0.715 29.566 28.738 0.187 0.000 1.078 268 Q HN 0.585 nan 8.270 nan 0.000 0.493 269 I N -1.137 119.450 120.570 0.028 0.000 4.655 269 I HA 0.131 4.302 4.170 0.002 0.000 0.333 269 I C -0.177 175.949 176.117 0.014 0.000 1.312 269 I CA 0.183 61.498 61.300 0.025 0.000 1.270 269 I CB 0.817 38.845 38.000 0.046 0.000 1.318 269 I HN -0.218 nan 8.210 nan 0.000 0.456 270 K N 1.662 122.064 120.400 0.003 0.000 2.525 270 K HA 0.582 4.903 4.320 0.002 0.000 0.254 270 K C -0.922 175.672 176.600 -0.010 0.000 0.934 270 K CA -0.421 55.867 56.287 0.000 0.000 0.802 270 K CB 2.802 35.302 32.500 -0.000 0.000 1.295 270 K HN -0.054 nan 8.250 nan 0.000 0.433 271 A N 2.621 125.440 122.820 -0.003 0.000 2.445 271 A HA 0.224 4.545 4.320 0.002 0.000 0.242 271 A C 0.199 177.776 177.584 -0.013 0.000 1.075 271 A CA -0.082 51.955 52.037 -0.001 0.000 0.777 271 A CB 0.111 19.116 19.000 0.009 0.000 1.013 271 A HN 0.630 nan 8.150 nan 0.000 0.493 272 R N 1.300 121.791 120.500 -0.016 0.000 2.537 272 R HA 0.006 4.347 4.340 0.002 0.000 0.281 272 R C 0.912 177.188 176.300 -0.040 0.000 0.988 272 R CA 0.030 56.099 56.100 -0.051 0.000 1.077 272 R CB 0.477 30.731 30.300 -0.077 0.000 0.932 272 R HN 0.769 nan 8.270 nan 0.000 0.409 273 K N 0.000 120.369 120.400 -0.051 0.000 2.780 273 K HA 0.000 4.321 4.320 0.002 0.000 0.191 273 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 273 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543