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 2isc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHXX XXXXXXXQNS FQNMMKIALE AAIKLH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 T N -2.947 111.667 114.554 0.099 0.000 2.916 2 T HA 0.639 4.987 4.350 -0.003 0.000 0.292 2 T C -2.608 172.075 174.700 -0.028 0.000 1.064 2 T CA -1.375 60.754 62.100 0.049 0.000 1.011 2 T CB 1.879 70.821 68.868 0.124 0.000 1.152 2 T HN -0.128 nan 8.240 nan 0.000 0.510 3 P HA 0.097 nan 4.420 nan 0.000 0.236 3 P C 0.238 177.257 177.300 -0.469 0.000 1.172 3 P CA 0.895 63.791 63.100 -0.341 0.000 0.759 3 P CB -0.198 31.210 31.700 -0.487 0.000 0.843 4 H N -3.126 115.953 119.070 0.015 0.000 3.058 4 H HA 0.312 4.867 4.556 -0.002 0.000 0.266 4 H C 0.140 175.544 175.328 0.128 0.000 1.135 4 H CA -0.290 55.777 56.048 0.031 0.000 1.174 4 H CB 0.389 30.073 29.762 -0.129 0.000 1.581 4 H HN 0.034 nan 8.280 nan 0.000 0.553 5 N N 0.233 119.050 118.700 0.195 0.000 2.655 5 N HA 0.021 4.759 4.740 -0.003 0.000 0.277 5 N C 0.243 175.867 175.510 0.190 0.000 1.177 5 N CA 0.015 53.187 53.050 0.204 0.000 0.882 5 N CB 1.005 39.631 38.487 0.231 0.000 1.481 5 N HN 0.116 nan 8.380 nan 0.000 0.547 6 S N 1.475 117.254 115.700 0.132 0.000 2.515 6 S HA 0.116 4.584 4.470 -0.003 0.000 0.231 6 S C 1.011 175.693 174.600 0.136 0.000 0.987 6 S CA 0.005 58.267 58.200 0.104 0.000 0.936 6 S CB 0.065 63.296 63.200 0.052 0.000 0.766 6 S HN 0.590 nan 8.310 nan 0.000 0.528 7 A N 1.205 124.137 122.820 0.187 0.000 2.386 7 A HA 0.428 4.747 4.320 -0.003 0.000 0.246 7 A C 0.323 178.138 177.584 0.385 0.000 1.089 7 A CA -0.307 51.859 52.037 0.216 0.000 0.790 7 A CB 0.170 19.278 19.000 0.179 0.000 1.042 7 A HN 0.572 nan 8.150 nan 0.000 0.497 8 Q N -0.414 119.574 119.800 0.313 0.000 2.204 8 Q HA 0.473 4.811 4.340 -0.003 0.000 0.254 8 Q C -0.649 175.579 176.000 0.380 0.000 0.981 8 Q CA -1.000 54.968 55.803 0.275 0.000 0.897 8 Q CB 1.668 30.487 28.738 0.136 0.000 1.273 8 Q HN 0.551 nan 8.270 nan 0.000 0.464 9 V N 1.456 121.480 119.914 0.183 0.000 2.584 9 V HA 0.081 4.199 4.120 -0.003 0.000 0.303 9 V C 1.287 177.493 176.094 0.188 0.000 1.035 9 V CA 1.806 64.205 62.300 0.165 0.000 1.172 9 V CB -0.188 31.647 31.823 0.019 0.000 0.896 9 V HN 1.152 nan 8.190 nan 0.000 0.486 10 G N 3.734 112.675 108.800 0.235 0.000 2.254 10 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.225 10 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.225 10 G C 0.544 175.526 174.900 0.137 0.000 1.003 10 G CA 0.319 45.515 45.100 0.160 0.000 0.622 10 G HN 0.675 nan 8.290 nan 0.000 0.507 11 D N 0.052 120.544 120.400 0.153 0.000 2.263 11 D HA 0.133 4.772 4.640 -0.003 0.000 0.208 11 D C 0.734 176.913 176.300 -0.202 0.000 0.971 11 D CA 0.744 54.732 54.000 -0.020 0.000 0.867 11 D CB -0.072 40.703 40.800 -0.042 0.000 0.929 11 D HN 0.426 nan 8.370 nan 0.000 0.492 12 F N -0.115 119.837 119.950 0.004 0.000 2.450 12 F HA 0.543 5.068 4.527 -0.003 0.000 0.332 12 F C 0.778 176.592 175.800 0.023 0.000 1.093 12 F CA -1.281 56.702 58.000 -0.028 0.000 1.003 12 F CB 1.188 40.127 39.000 -0.102 0.000 1.151 12 F HN -0.255 nan 8.300 nan 0.000 0.474 13 A N 2.159 125.082 122.820 0.172 0.000 2.327 13 A HA 0.199 4.518 4.320 -0.003 0.000 0.255 13 A C 1.193 178.864 177.584 0.145 0.000 1.099 13 A CA -0.303 51.812 52.037 0.130 0.000 0.801 13 A CB 0.210 19.266 19.000 0.093 0.000 1.062 13 A HN 0.937 nan 8.150 nan 0.000 0.496 14 E N -0.623 119.647 120.200 0.116 0.000 2.265 14 E HA -0.067 4.282 4.350 -0.003 0.000 0.196 14 E C -0.210 176.449 176.600 0.097 0.000 0.996 14 E CA 1.102 57.569 56.400 0.111 0.000 0.832 14 E CB 0.000 29.762 29.700 0.103 0.000 0.756 14 E HN 0.613 nan 8.360 nan 0.000 0.491 15 T N 0.848 115.453 114.554 0.085 0.000 2.779 15 T HA 0.412 4.760 4.350 -0.003 0.000 0.280 15 T C -0.573 174.162 174.700 0.059 0.000 0.987 15 T CA -0.505 61.632 62.100 0.061 0.000 0.966 15 T CB 2.184 71.079 68.868 0.043 0.000 0.933 15 T HN -0.248 nan 8.240 nan 0.000 0.442 16 V N 4.739 124.673 119.914 0.034 0.000 2.588 16 V HA 0.486 4.605 4.120 -0.003 0.000 0.304 16 V C -0.414 175.681 176.094 0.002 0.000 1.042 16 V CA -0.931 61.388 62.300 0.031 0.000 0.877 16 V CB 1.820 33.641 31.823 -0.002 0.000 0.996 16 V HN 0.737 nan 8.190 nan 0.000 0.425 17 L N 5.528 126.749 121.223 -0.003 0.000 2.289 17 L HA 0.648 4.986 4.340 -0.003 0.000 0.285 17 L C -0.267 176.595 176.870 -0.014 0.000 1.049 17 L CA -0.171 54.654 54.840 -0.025 0.000 0.804 17 L CB 1.351 43.367 42.059 -0.071 0.000 1.195 17 L HN 0.488 nan 8.230 nan 0.000 0.428 18 M N 3.585 123.185 119.600 0.001 0.000 2.530 18 M HA 0.606 5.084 4.480 -0.003 0.000 0.307 18 M C -0.800 175.472 176.300 -0.048 0.000 1.161 18 M CA -0.599 54.699 55.300 -0.004 0.000 0.903 18 M CB 2.487 35.155 32.600 0.114 0.000 1.711 18 M HN 0.765 nan 8.290 nan 0.000 0.451 19 C N -1.331 117.788 119.300 -0.303 0.000 3.171 19 C HA 0.823 5.281 4.460 -0.003 0.000 0.308 19 C C 1.217 175.605 174.990 -1.005 0.000 1.334 19 C CA -0.399 58.352 59.018 -0.445 0.000 1.473 19 C CB 0.815 28.457 27.740 -0.163 0.000 1.866 19 C HN 1.058 nan 8.230 nan 0.000 0.465 20 G N -0.296 108.081 108.800 -0.704 0.000 2.402 20 G HA2 0.009 3.968 3.960 -0.003 0.000 0.216 20 G HA3 0.009 3.968 3.960 -0.003 0.000 0.216 20 G C 0.294 175.061 174.900 -0.223 0.000 1.162 20 G CA 1.359 46.225 45.100 -0.390 0.000 0.777 20 G HN 0.913 nan 8.290 nan 0.000 0.539 21 D N 0.548 120.852 120.400 -0.160 0.000 2.347 21 D HA 0.237 4.875 4.640 -0.003 0.000 0.235 21 D C -1.106 175.137 176.300 -0.095 0.000 1.149 21 D CA -2.543 51.396 54.000 -0.102 0.000 0.850 21 D CB 1.876 42.633 40.800 -0.071 0.000 1.061 21 D HN 0.044 nan 8.370 nan 0.000 0.487 22 P HA -0.108 nan 4.420 nan 0.000 0.222 22 P C 1.637 178.932 177.300 -0.007 0.000 1.147 22 P CA 0.635 63.705 63.100 -0.052 0.000 0.790 22 P CB 0.439 32.113 31.700 -0.044 0.000 0.780 23 L N -0.913 120.298 121.223 -0.020 0.000 2.156 23 L HA -0.017 4.321 4.340 -0.003 0.000 0.208 23 L C 2.961 179.817 176.870 -0.023 0.000 1.095 23 L CA 1.073 55.904 54.840 -0.015 0.000 0.770 23 L CB -0.734 41.307 42.059 -0.031 0.000 0.914 23 L HN -0.074 nan 8.230 nan 0.000 0.439 24 R N 0.302 120.784 120.500 -0.031 0.000 2.096 24 R HA -0.128 4.211 4.340 -0.003 0.000 0.235 24 R C 2.445 178.771 176.300 0.044 0.000 1.127 24 R CA 1.311 57.407 56.100 -0.006 0.000 0.968 24 R CB -0.207 30.093 30.300 0.000 0.000 0.861 24 R HN 0.348 nan 8.270 nan 0.000 0.440 25 A N 2.001 124.834 122.820 0.022 0.000 1.851 25 A HA -0.268 4.050 4.320 -0.003 0.000 0.216 25 A C 1.980 179.581 177.584 0.030 0.000 1.195 25 A CA 2.045 54.108 52.037 0.045 0.000 0.622 25 A CB -0.619 18.415 19.000 0.056 0.000 0.831 25 A HN 0.486 nan 8.150 nan 0.000 0.444 26 K N -0.644 119.773 120.400 0.028 0.000 2.097 26 K HA -0.130 4.189 4.320 -0.003 0.000 0.206 26 K C 1.871 178.362 176.600 -0.183 0.000 1.049 26 K CA 1.716 57.900 56.287 -0.171 0.000 0.933 26 K CB -0.544 31.955 32.500 -0.002 0.000 0.717 26 K HN 0.284 nan 8.250 nan 0.000 0.442 27 L N 1.702 122.893 121.223 -0.053 0.000 2.046 27 L HA -0.092 4.247 4.340 -0.003 0.000 0.208 27 L C 2.287 179.198 176.870 0.067 0.000 1.077 27 L CA 1.403 56.237 54.840 -0.009 0.000 0.747 27 L CB -0.191 41.874 42.059 0.010 0.000 0.896 27 L HN 0.252 nan 8.230 nan 0.000 0.432 28 I N -0.831 119.824 120.570 0.142 0.000 2.127 28 I HA -0.356 3.812 4.170 -0.003 0.000 0.241 28 I C 2.607 178.808 176.117 0.140 0.000 1.075 28 I CA 1.339 62.780 61.300 0.235 0.000 1.334 28 I CB -0.652 37.436 38.000 0.146 0.000 1.040 28 I HN 0.355 nan 8.210 nan 0.000 0.405 29 A N 0.323 123.116 122.820 -0.046 0.000 1.873 29 A HA -0.323 3.996 4.320 -0.003 0.000 0.218 29 A C 2.241 179.756 177.584 -0.116 0.000 1.193 29 A CA 2.375 54.330 52.037 -0.136 0.000 0.629 29 A CB -0.791 17.926 19.000 -0.472 0.000 0.826 29 A HN 0.477 nan 8.150 nan 0.000 0.447 30 E N -0.868 119.227 120.200 -0.174 0.000 2.077 30 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 30 E C 1.923 178.459 176.600 -0.107 0.000 0.989 30 E CA 1.889 58.207 56.400 -0.136 0.000 0.800 30 E CB -0.252 29.365 29.700 -0.138 0.000 0.746 30 E HN 0.549 nan 8.360 nan 0.000 0.452 31 T N -1.107 113.373 114.554 -0.123 0.000 3.023 31 T HA -0.048 4.301 4.350 -0.003 0.000 0.266 31 T C 0.526 174.929 174.700 -0.495 0.000 1.093 31 T CA 1.108 63.012 62.100 -0.327 0.000 1.129 31 T CB -0.084 68.521 68.868 -0.439 0.000 0.899 31 T HN 0.299 nan 8.240 nan 0.000 0.491 32 Y N -0.694 119.613 120.300 0.011 0.000 2.435 32 Y HA 0.442 4.991 4.550 -0.003 0.000 0.270 32 Y C 0.416 176.393 175.900 0.127 0.000 1.093 32 Y CA -0.599 57.543 58.100 0.070 0.000 1.226 32 Y CB 0.799 39.263 38.460 0.006 0.000 1.289 32 Y HN -0.005 nan 8.280 nan 0.000 0.529 33 L N 2.904 124.239 121.223 0.187 0.000 2.295 33 L HA 0.319 4.658 4.340 -0.003 0.000 0.285 33 L C -0.074 176.839 176.870 0.072 0.000 1.035 33 L CA -0.815 54.111 54.840 0.145 0.000 0.806 33 L CB 1.238 43.352 42.059 0.092 0.000 1.214 33 L HN 0.187 nan 8.230 nan 0.000 0.426 34 E N 1.937 122.177 120.200 0.067 0.000 2.366 34 E HA 0.078 4.427 4.350 -0.003 0.000 0.266 34 E C -0.504 176.110 176.600 0.023 0.000 1.051 34 E CA -0.676 55.741 56.400 0.028 0.000 0.884 34 E CB 0.222 29.930 29.700 0.014 0.000 1.006 34 E HN 0.583 nan 8.360 nan 0.000 0.417 35 N N 1.124 119.831 118.700 0.011 0.000 2.691 35 N HA -0.162 4.576 4.740 -0.003 0.000 0.277 35 N C -2.437 173.086 175.510 0.022 0.000 1.029 35 N CA 0.429 53.486 53.050 0.012 0.000 0.798 35 N CB -1.085 37.408 38.487 0.010 0.000 0.922 35 N HN 0.481 nan 8.380 nan 0.000 0.562 36 P HA 0.258 nan 4.420 nan 0.000 0.284 36 P C -0.533 176.832 177.300 0.108 0.000 1.253 36 P CA -0.095 63.034 63.100 0.048 0.000 0.800 36 P CB 1.207 32.893 31.700 -0.023 0.000 0.961 37 K N 1.664 122.148 120.400 0.141 0.000 2.316 37 K HA 0.432 4.751 4.320 -0.003 0.000 0.251 37 K C -0.637 176.017 176.600 0.089 0.000 0.934 37 K CA -1.072 55.284 56.287 0.115 0.000 0.802 37 K CB 1.429 33.936 32.500 0.012 0.000 1.171 37 K HN 0.273 nan 8.250 nan 0.000 0.426 38 L N 4.304 125.506 121.223 -0.035 0.000 2.462 38 L HA 0.081 4.420 4.340 -0.003 0.000 0.272 38 L C 0.367 177.049 176.870 -0.313 0.000 1.166 38 L CA 0.540 55.119 54.840 -0.436 0.000 0.880 38 L CB 1.014 42.873 42.059 -0.335 0.000 1.142 38 L HN 0.638 nan 8.230 nan 0.000 0.473 39 V N 0.955 120.630 119.914 -0.399 0.000 3.502 39 V HA 0.515 4.634 4.120 -0.003 0.000 0.288 39 V C 0.052 176.005 176.094 -0.235 0.000 1.461 39 V CA 0.161 62.263 62.300 -0.331 0.000 1.029 39 V CB -0.125 31.388 31.823 -0.516 0.000 0.843 39 V HN 0.858 nan 8.190 nan 0.000 0.438 40 N N 0.959 119.530 118.700 -0.215 0.000 2.666 40 N HA 0.286 5.024 4.740 -0.003 0.000 0.260 40 N C -1.264 174.181 175.510 -0.108 0.000 1.077 40 N CA -0.092 52.913 53.050 -0.075 0.000 1.026 40 N CB 1.379 39.910 38.487 0.073 0.000 1.653 40 N HN 0.167 nan 8.380 nan 0.000 0.533 41 N N 2.873 121.535 118.700 -0.064 0.000 2.466 41 N HA 0.130 4.868 4.740 -0.003 0.000 0.272 41 N C -1.002 174.510 175.510 0.003 0.000 1.455 41 N CA -0.141 52.877 53.050 -0.054 0.000 0.875 41 N CB 0.864 39.304 38.487 -0.079 0.000 1.372 41 N HN 0.204 nan 8.380 nan 0.000 0.492 42 V N 1.919 121.859 119.914 0.042 0.000 2.485 42 V HA 0.062 4.181 4.120 -0.003 0.000 0.287 42 V C 0.965 177.120 176.094 0.103 0.000 1.022 42 V CA 0.492 62.836 62.300 0.074 0.000 1.067 42 V CB 0.270 32.154 31.823 0.102 0.000 0.967 42 V HN 0.524 nan 8.190 nan 0.000 0.479 43 R N 3.088 123.636 120.500 0.080 0.000 3.872 43 R HA -0.171 4.167 4.340 -0.003 0.000 0.341 43 R C 1.173 177.509 176.300 0.059 0.000 1.172 43 R CA 0.568 56.720 56.100 0.087 0.000 0.901 43 R CB -1.883 28.506 30.300 0.149 0.000 1.422 43 R HN 1.499 nan 8.270 nan 0.000 0.523 44 G N 0.212 109.030 108.800 0.031 0.000 2.179 44 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.257 44 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.257 44 G C 0.594 175.489 174.900 -0.008 0.000 1.010 44 G CA 0.336 45.441 45.100 0.008 0.000 0.736 44 G HN 0.364 nan 8.290 nan 0.000 0.513 45 I N -0.173 120.388 120.570 -0.016 0.000 2.928 45 I HA 0.110 4.278 4.170 -0.003 0.000 0.266 45 I C 1.318 177.381 176.117 -0.090 0.000 1.234 45 I CA 0.950 62.205 61.300 -0.076 0.000 1.483 45 I CB -0.155 37.777 38.000 -0.112 0.000 1.097 45 I HN 0.414 nan 8.210 nan 0.000 0.455 46 Q N 0.799 120.552 119.800 -0.078 0.000 2.456 46 Q HA -0.134 4.204 4.340 -0.003 0.000 0.325 46 Q C 0.192 176.132 176.000 -0.100 0.000 1.453 46 Q CA 0.912 56.666 55.803 -0.083 0.000 0.848 46 Q CB -2.326 26.473 28.738 0.103 0.000 1.123 46 Q HN 0.553 nan 8.270 nan 0.000 0.374 47 G N 0.933 109.604 108.800 -0.216 0.000 2.322 47 G HA2 0.545 4.504 3.960 -0.003 0.000 0.309 47 G HA3 0.545 4.504 3.960 -0.003 0.000 0.309 47 G C -0.876 173.788 174.900 -0.393 0.000 1.121 47 G CA -0.255 44.776 45.100 -0.115 0.000 0.886 47 G HN 0.190 nan 8.290 nan 0.000 0.447 48 Y N 0.355 120.587 120.300 -0.114 0.000 2.462 48 Y HA 0.575 5.124 4.550 -0.002 0.000 0.346 48 Y C 0.495 176.286 175.900 -0.181 0.000 0.976 48 Y CA -0.682 57.331 58.100 -0.145 0.000 1.044 48 Y CB 2.935 41.353 38.460 -0.069 0.000 1.230 48 Y HN 0.464 nan 8.280 nan 0.000 0.455 49 T N 1.544 116.070 114.554 -0.046 0.000 2.841 49 T HA 0.770 5.119 4.350 -0.003 0.000 0.283 49 T C 0.025 174.728 174.700 0.006 0.000 1.000 49 T CA -0.639 61.422 62.100 -0.066 0.000 0.977 49 T CB 1.708 70.465 68.868 -0.185 0.000 0.979 49 T HN 0.963 nan 8.240 nan 0.000 0.446 50 G N 1.342 110.160 108.800 0.029 0.000 2.896 50 G HA2 0.773 4.732 3.960 -0.003 0.000 0.247 50 G HA3 0.773 4.732 3.960 -0.003 0.000 0.247 50 G C -0.875 174.057 174.900 0.054 0.000 1.187 50 G CA -0.397 44.727 45.100 0.040 0.000 0.837 50 G HN 0.910 nan 8.290 nan 0.000 0.559 51 T N -2.862 111.734 114.554 0.070 0.000 2.906 51 T HA 0.669 5.017 4.350 -0.003 0.000 0.295 51 T C -1.672 173.119 174.700 0.152 0.000 1.075 51 T CA -0.627 61.528 62.100 0.091 0.000 1.005 51 T CB 2.258 71.158 68.868 0.053 0.000 1.136 51 T HN 0.969 nan 8.240 nan 0.000 0.498 52 Y N 1.148 121.461 120.300 0.022 0.000 2.346 52 Y HA 0.436 4.984 4.550 -0.003 0.000 0.332 52 Y C 0.204 176.116 175.900 0.021 0.000 0.985 52 Y CA -0.881 57.234 58.100 0.026 0.000 1.112 52 Y CB 1.317 39.786 38.460 0.016 0.000 1.170 52 Y HN 0.910 nan 8.280 nan 0.000 0.447 53 K N 5.081 125.141 120.400 -0.567 0.000 3.356 53 K HA -0.270 4.048 4.320 -0.003 0.000 0.270 53 K C 0.929 177.431 176.600 -0.163 0.000 0.901 53 K CA 1.179 57.219 56.287 -0.411 0.000 0.688 53 K CB -1.653 30.509 32.500 -0.562 0.000 1.460 53 K HN 1.335 nan 8.250 nan 0.000 0.458 54 G N -0.484 108.264 108.800 -0.086 0.000 2.205 54 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.261 54 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.261 54 G C -0.097 174.809 174.900 0.009 0.000 0.980 54 G CA 0.675 45.757 45.100 -0.029 0.000 0.632 54 G HN 0.276 nan 8.290 nan 0.000 0.533 55 K N 1.216 121.637 120.400 0.035 0.000 2.182 55 K HA 0.476 4.794 4.320 -0.003 0.000 0.262 55 K C -2.743 173.915 176.600 0.096 0.000 0.957 55 K CA -2.028 54.303 56.287 0.074 0.000 0.842 55 K CB 2.597 35.157 32.500 0.100 0.000 1.099 55 K HN 0.080 nan 8.250 nan 0.000 0.438 56 P HA 0.230 nan 4.420 nan 0.000 0.276 56 P C -0.441 176.909 177.300 0.083 0.000 1.243 56 P CA -0.049 63.096 63.100 0.075 0.000 0.768 56 P CB 0.582 32.321 31.700 0.064 0.000 0.856 57 I N 1.764 122.382 120.570 0.079 0.000 2.619 57 I HA 0.285 4.453 4.170 -0.003 0.000 0.292 57 I C 0.179 176.332 176.117 0.060 0.000 1.100 57 I CA -0.578 60.762 61.300 0.066 0.000 1.043 57 I CB 2.284 40.316 38.000 0.055 0.000 1.239 57 I HN 0.212 nan 8.210 nan 0.000 0.420 58 S N 3.346 119.091 115.700 0.074 0.000 2.621 58 S HA 0.765 5.233 4.470 -0.003 0.000 0.302 58 S C -0.796 173.861 174.600 0.095 0.000 1.093 58 S CA -0.602 57.654 58.200 0.095 0.000 1.017 58 S CB 2.921 66.250 63.200 0.214 0.000 1.077 58 S HN 0.439 nan 8.310 nan 0.000 0.517 59 V N 3.491 123.475 119.914 0.116 0.000 2.888 59 V HA 0.827 4.946 4.120 -0.003 0.000 0.309 59 V C -1.306 174.868 176.094 0.134 0.000 1.114 59 V CA -0.534 61.823 62.300 0.095 0.000 0.940 59 V CB 1.876 33.734 31.823 0.059 0.000 1.021 59 V HN 0.970 nan 8.190 nan 0.000 0.426 60 M N 4.487 124.122 119.600 0.057 0.000 2.534 60 M HA 0.695 5.174 4.480 -0.003 0.000 0.280 60 M C -0.089 176.132 176.300 -0.131 0.000 1.217 60 M CA -0.084 55.215 55.300 -0.001 0.000 0.893 60 M CB 2.074 34.679 32.600 0.008 0.000 1.730 60 M HN 0.905 nan 8.290 nan 0.000 0.483 61 G N 0.613 109.298 108.800 -0.191 0.000 2.594 61 G HA2 0.322 4.281 3.960 -0.003 0.000 0.243 61 G HA3 0.322 4.281 3.960 -0.003 0.000 0.243 61 G C -0.282 174.350 174.900 -0.446 0.000 1.229 61 G CA 0.173 45.086 45.100 -0.311 0.000 0.843 61 G HN 1.032 nan 8.290 nan 0.000 0.578 62 H N -1.372 117.520 119.070 -0.298 0.000 3.230 62 H HA 0.438 4.992 4.556 -0.003 0.000 0.259 62 H C 0.973 176.251 175.328 -0.084 0.000 1.195 62 H CA -0.311 55.550 56.048 -0.313 0.000 1.112 62 H CB -0.412 29.267 29.762 -0.139 0.000 1.638 62 H HN 1.313 nan 8.280 nan 0.000 0.624 63 G N 1.145 110.003 108.800 0.098 0.000 2.916 63 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.533 63 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.533 63 G C -0.258 174.779 174.900 0.228 0.000 1.516 63 G CA -0.160 45.026 45.100 0.144 0.000 0.944 63 G HN 0.433 nan 8.290 nan 0.000 0.555 64 M N 1.180 120.842 119.600 0.104 0.000 2.216 64 M HA 0.547 5.026 4.480 -0.003 0.000 0.356 64 M C 0.849 177.169 176.300 0.034 0.000 1.205 64 M CA 0.913 56.256 55.300 0.072 0.000 1.122 64 M CB 1.078 33.678 32.600 0.001 0.000 1.571 64 M HN 2.438 nan 8.290 nan 0.000 0.464 65 G N 1.456 110.257 108.800 0.000 0.000 2.697 65 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.686 65 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.686 65 G C -0.254 174.601 174.900 -0.076 0.000 1.179 65 G CA -1.056 44.023 45.100 -0.035 0.000 0.765 65 G HN 0.666 nan 8.290 nan 0.000 0.649 66 L N 1.759 122.924 121.223 -0.098 0.000 2.013 66 L HA -0.003 4.336 4.340 -0.003 0.000 0.212 66 L C 0.474 177.286 176.870 -0.097 0.000 1.073 66 L CA 3.178 57.946 54.840 -0.120 0.000 0.753 66 L CB -0.871 41.112 42.059 -0.127 0.000 0.890 66 L HN 0.561 nan 8.230 nan 0.000 0.432 67 P HA -0.131 nan 4.420 nan 0.000 0.218 67 P C 1.933 179.180 177.300 -0.090 0.000 1.149 67 P CA 1.415 64.470 63.100 -0.075 0.000 0.817 67 P CB 0.074 31.740 31.700 -0.057 0.000 0.785 68 S N -0.893 114.771 115.700 -0.060 0.000 2.345 68 S HA -0.106 4.363 4.470 -0.003 0.000 0.219 68 S C 1.849 176.461 174.600 0.020 0.000 1.031 68 S CA 0.706 58.891 58.200 -0.026 0.000 0.984 68 S CB -0.969 62.273 63.200 0.069 0.000 0.874 68 S HN 0.006 nan 8.310 nan 0.000 0.451 69 I N 0.772 121.333 120.570 -0.015 0.000 2.454 69 I HA -0.147 4.022 4.170 -0.003 0.000 0.254 69 I C 2.095 178.184 176.117 -0.047 0.000 1.156 69 I CA 1.022 62.295 61.300 -0.044 0.000 1.433 69 I CB -0.227 37.602 38.000 -0.285 0.000 1.082 69 I HN 0.405 nan 8.210 nan 0.000 0.432 70 C N 0.536 119.787 119.300 -0.082 0.000 2.440 70 C HA -0.104 4.354 4.460 -0.003 0.000 0.278 70 C C 2.570 177.505 174.990 -0.092 0.000 1.295 70 C CA 0.721 59.696 59.018 -0.072 0.000 1.738 70 C CB -0.851 26.843 27.740 -0.077 0.000 1.987 70 C HN 0.521 nan 8.230 nan 0.000 0.492 71 I N -0.492 119.962 120.570 -0.194 0.000 2.142 71 I HA -0.245 3.923 4.170 -0.003 0.000 0.240 71 I C 2.289 178.215 176.117 -0.318 0.000 1.078 71 I CA 1.956 63.046 61.300 -0.350 0.000 1.343 71 I CB -0.458 37.108 38.000 -0.722 0.000 1.046 71 I HN 0.316 nan 8.210 nan 0.000 0.405 72 Y N 0.477 120.684 120.300 -0.155 0.000 2.184 72 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 72 Y C 2.600 178.391 175.900 -0.181 0.000 1.129 72 Y CA 1.108 59.117 58.100 -0.152 0.000 1.144 72 Y CB -0.989 37.395 38.460 -0.127 0.000 0.995 72 Y HN 0.096 nan 8.280 nan 0.000 0.513 73 A N 0.195 123.007 122.820 -0.014 0.000 1.865 73 A HA -0.308 4.011 4.320 -0.003 0.000 0.217 73 A C 2.151 179.670 177.584 -0.108 0.000 1.191 73 A CA 2.135 54.095 52.037 -0.128 0.000 0.623 73 A CB -0.960 18.043 19.000 0.005 0.000 0.826 73 A HN 0.510 nan 8.150 nan 0.000 0.444 74 E N -0.239 119.964 120.200 0.005 0.000 2.070 74 E HA -0.249 4.100 4.350 -0.003 0.000 0.197 74 E C 1.951 178.471 176.600 -0.133 0.000 1.004 74 E CA 1.710 58.106 56.400 -0.007 0.000 0.805 74 E CB -0.182 29.557 29.700 0.065 0.000 0.744 74 E HN 0.743 nan 8.360 nan 0.000 0.451 75 E N 0.037 120.193 120.200 -0.073 0.000 2.085 75 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 75 E C 2.256 178.869 176.600 0.021 0.000 0.994 75 E CA 1.277 57.669 56.400 -0.015 0.000 0.801 75 E CB -0.105 29.642 29.700 0.079 0.000 0.743 75 E HN 0.331 nan 8.360 nan 0.000 0.453 76 L N -0.270 120.897 121.223 -0.094 0.000 2.056 76 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 76 L C 2.304 179.081 176.870 -0.156 0.000 1.078 76 L CA 1.067 55.805 54.840 -0.170 0.000 0.749 76 L CB -0.404 41.392 42.059 -0.438 0.000 0.901 76 L HN 0.154 nan 8.230 nan 0.000 0.433 77 Y N -0.995 119.186 120.300 -0.199 0.000 2.314 77 Y HA -0.144 4.403 4.550 -0.003 0.000 0.293 77 Y C 2.884 178.511 175.900 -0.455 0.000 1.129 77 Y CA 1.066 58.988 58.100 -0.295 0.000 1.201 77 Y CB -0.581 37.647 38.460 -0.388 0.000 0.999 77 Y HN 0.101 nan 8.280 nan 0.000 0.541 78 S N -0.987 114.460 115.700 -0.422 0.000 2.294 78 S HA -0.114 4.354 4.470 -0.003 0.000 0.203 78 S C 2.156 176.651 174.600 -0.174 0.000 1.022 78 S CA 1.719 59.683 58.200 -0.393 0.000 0.955 78 S CB -0.649 62.355 63.200 -0.326 0.000 0.943 78 S HN 0.390 nan 8.310 nan 0.000 0.472 79 T N 0.487 114.910 114.554 -0.217 0.000 2.770 79 T HA 0.013 4.362 4.350 -0.003 0.000 0.263 79 T C 1.210 175.664 174.700 -0.410 0.000 1.039 79 T CA 1.365 63.247 62.100 -0.363 0.000 1.142 79 T CB -0.423 68.082 68.868 -0.605 0.000 0.868 79 T HN 0.514 nan 8.240 nan 0.000 0.435 80 Y N 1.010 121.274 120.300 -0.060 0.000 2.490 80 Y HA 0.185 4.733 4.550 -0.003 0.000 0.281 80 Y C 0.789 176.694 175.900 0.008 0.000 1.174 80 Y CA -0.326 57.760 58.100 -0.023 0.000 1.295 80 Y CB 0.131 38.526 38.460 -0.109 0.000 1.062 80 Y HN -0.085 nan 8.280 nan 0.000 0.522 81 K N -1.020 119.429 120.400 0.083 0.000 3.020 81 K HA -0.182 4.136 4.320 -0.003 0.000 0.266 81 K C -0.320 176.358 176.600 0.131 0.000 1.067 81 K CA 0.439 56.784 56.287 0.097 0.000 0.780 81 K CB -2.590 29.962 32.500 0.087 0.000 1.220 81 K HN 0.143 nan 8.250 nan 0.000 0.483 82 V N 1.593 121.580 119.914 0.121 0.000 2.673 82 V HA -0.050 4.068 4.120 -0.003 0.000 0.303 82 V C 1.833 178.061 176.094 0.223 0.000 1.046 82 V CA 0.440 62.804 62.300 0.108 0.000 1.126 82 V CB 0.970 32.757 31.823 -0.060 0.000 0.934 82 V HN 0.163 nan 8.190 nan 0.000 0.487 83 K N 1.756 122.271 120.400 0.191 0.000 2.308 83 K HA 0.174 4.493 4.320 -0.003 0.000 0.197 83 K C 0.284 177.031 176.600 0.246 0.000 1.049 83 K CA 0.563 56.973 56.287 0.205 0.000 0.991 83 K CB 0.730 33.309 32.500 0.131 0.000 0.836 83 K HN 0.772 nan 8.250 nan 0.000 0.500 84 T N 1.088 115.772 114.554 0.217 0.000 3.109 84 T HA 0.476 4.824 4.350 -0.003 0.000 0.311 84 T C -0.445 174.338 174.700 0.139 0.000 1.011 84 T CA -0.518 61.696 62.100 0.191 0.000 1.026 84 T CB 1.825 70.747 68.868 0.091 0.000 1.047 84 T HN -0.107 nan 8.240 nan 0.000 0.448 85 I N 3.478 124.157 120.570 0.181 0.000 2.404 85 I HA 0.543 4.712 4.170 -0.003 0.000 0.293 85 I C -0.618 175.569 176.117 0.117 0.000 0.992 85 I CA -0.964 60.384 61.300 0.081 0.000 1.149 85 I CB 1.599 39.601 38.000 0.003 0.000 1.315 85 I HN 0.508 nan 8.210 nan 0.000 0.446 86 I N 5.983 126.592 120.570 0.065 0.000 2.418 86 I HA 0.388 4.557 4.170 -0.003 0.000 0.287 86 I C 0.001 176.154 176.117 0.060 0.000 1.008 86 I CA -0.622 60.717 61.300 0.065 0.000 1.104 86 I CB 1.651 39.654 38.000 0.005 0.000 1.264 86 I HN 0.525 nan 8.210 nan 0.000 0.438 87 R N 6.392 126.953 120.500 0.101 0.000 2.298 87 R HA 0.484 4.823 4.340 -0.003 0.000 0.310 87 R C -0.823 175.509 176.300 0.054 0.000 1.068 87 R CA -0.401 55.763 56.100 0.107 0.000 0.957 87 R CB 0.974 31.352 30.300 0.130 0.000 1.003 87 R HN 0.556 nan 8.270 nan 0.000 0.454 88 V N 2.664 122.595 119.914 0.028 0.000 2.266 88 V HA 0.699 4.817 4.120 -0.003 0.000 0.271 88 V C 0.155 176.259 176.094 0.016 0.000 1.032 88 V CA -0.287 62.000 62.300 -0.021 0.000 0.806 88 V CB 0.756 32.530 31.823 -0.082 0.000 1.052 88 V HN 0.858 nan 8.190 nan 0.000 0.449 89 G N 3.477 112.297 108.800 0.033 0.000 3.212 89 G HA2 0.849 4.807 3.960 -0.003 0.000 0.188 89 G HA3 0.849 4.807 3.960 -0.003 0.000 0.188 89 G C -0.180 174.758 174.900 0.063 0.000 1.254 89 G CA 0.017 45.157 45.100 0.067 0.000 0.957 89 G HN 0.932 nan 8.290 nan 0.000 0.596 90 T N -3.373 111.230 114.554 0.082 0.000 2.883 90 T HA 0.660 5.008 4.350 -0.003 0.000 0.284 90 T C -0.295 174.470 174.700 0.109 0.000 1.041 90 T CA -0.296 61.853 62.100 0.082 0.000 1.007 90 T CB 1.135 70.051 68.868 0.080 0.000 1.220 90 T HN 1.734 nan 8.240 nan 0.000 0.552 91 C N -1.359 118.008 119.300 0.112 0.000 3.307 91 C HA 0.887 5.346 4.460 -0.003 0.000 0.333 91 C C 0.263 175.316 174.990 0.106 0.000 1.291 91 C CA -0.842 58.266 59.018 0.151 0.000 1.273 91 C CB 0.787 28.669 27.740 0.236 0.000 1.580 91 C HN 1.373 nan 8.230 nan 0.000 0.481 92 G N 1.167 110.022 108.800 0.091 0.000 2.356 92 G HA2 0.680 4.638 3.960 -0.003 0.000 0.312 92 G HA3 0.680 4.638 3.960 -0.003 0.000 0.312 92 G C 0.306 175.178 174.900 -0.046 0.000 1.096 92 G CA 0.346 45.453 45.100 0.011 0.000 0.950 92 G HN 1.675 nan 8.290 nan 0.000 0.428 93 A N 2.606 125.329 122.820 -0.162 0.000 2.498 93 A HA 0.457 4.776 4.320 -0.003 0.000 0.239 93 A C 0.948 178.265 177.584 -0.444 0.000 1.068 93 A CA -0.031 51.814 52.037 -0.320 0.000 0.766 93 A CB 0.308 18.988 19.000 -0.533 0.000 1.003 93 A HN 0.685 nan 8.150 nan 0.000 0.497 94 I N 0.388 120.839 120.570 -0.198 0.000 3.393 94 I HA 0.054 4.222 4.170 -0.003 0.000 0.250 94 I C 0.581 176.732 176.117 0.057 0.000 1.122 94 I CA -0.056 61.208 61.300 -0.060 0.000 1.484 94 I CB -0.453 37.575 38.000 0.047 0.000 1.468 94 I HN 0.731 nan 8.210 nan 0.000 0.461 95 D N 2.549 123.015 120.400 0.110 0.000 2.583 95 D HA -0.157 4.481 4.640 -0.003 0.000 0.232 95 D C 1.472 177.915 176.300 0.237 0.000 1.128 95 D CA 0.298 54.405 54.000 0.178 0.000 0.859 95 D CB 0.700 41.602 40.800 0.170 0.000 1.169 95 D HN 0.212 nan 8.370 nan 0.000 0.481 96 M N 3.316 123.036 119.600 0.200 0.000 2.195 96 M HA -0.238 4.241 4.480 -0.003 0.000 0.260 96 M C 0.288 176.628 176.300 0.067 0.000 1.066 96 M CA 1.785 57.158 55.300 0.121 0.000 1.089 96 M CB -0.021 32.605 32.600 0.043 0.000 1.377 96 M HN 0.454 nan 8.290 nan 0.000 0.411 97 D N 0.814 121.272 120.400 0.097 0.000 2.234 97 D HA 0.172 4.810 4.640 -0.003 0.000 0.205 97 D C 0.867 177.225 176.300 0.097 0.000 0.962 97 D CA 0.537 54.590 54.000 0.089 0.000 0.855 97 D CB 0.105 40.961 40.800 0.092 0.000 0.951 97 D HN 0.429 nan 8.370 nan 0.000 0.500 98 I N 1.234 121.870 120.570 0.110 0.000 2.519 98 I HA 0.067 4.235 4.170 -0.003 0.000 0.287 98 I C 0.583 176.726 176.117 0.043 0.000 1.047 98 I CA 0.051 61.418 61.300 0.112 0.000 1.381 98 I CB 0.771 38.828 38.000 0.095 0.000 1.417 98 I HN -0.079 nan 8.210 nan 0.000 0.540 99 H N 2.841 122.028 119.070 0.197 0.000 2.797 99 H HA 0.275 4.829 4.556 -0.003 0.000 0.372 99 H C -0.520 174.885 175.328 0.128 0.000 1.168 99 H CA -0.663 55.499 56.048 0.190 0.000 1.163 99 H CB 2.154 32.003 29.762 0.144 0.000 1.778 99 H HN 0.455 nan 8.280 nan 0.000 0.551 100 T N 2.363 117.067 114.554 0.251 0.000 2.831 100 T HA 0.030 4.378 4.350 -0.003 0.000 0.291 100 T C 0.923 175.700 174.700 0.129 0.000 0.981 100 T CA 0.528 62.718 62.100 0.150 0.000 1.174 100 T CB 0.194 69.131 68.868 0.114 0.000 0.929 100 T HN 0.637 nan 8.240 nan 0.000 0.532 101 R N -0.049 120.512 120.500 0.103 0.000 2.777 101 R HA -0.110 4.228 4.340 -0.003 0.000 0.454 101 R C -0.534 175.814 176.300 0.080 0.000 0.458 101 R CA 0.486 56.637 56.100 0.085 0.000 1.408 101 R CB -1.194 29.152 30.300 0.077 0.000 2.024 101 R HN 0.555 nan 8.270 nan 0.000 0.319 102 D N 0.791 121.250 120.400 0.098 0.000 2.423 102 D HA 0.201 4.840 4.640 -0.003 0.000 0.238 102 D C 0.110 176.437 176.300 0.046 0.000 1.142 102 D CA 0.535 54.584 54.000 0.083 0.000 0.884 102 D CB 0.466 41.335 40.800 0.115 0.000 1.199 102 D HN 0.097 nan 8.370 nan 0.000 0.438 103 I N 1.487 122.071 120.570 0.023 0.000 2.359 103 I HA 0.248 4.417 4.170 -0.003 0.000 0.294 103 I C -0.514 175.584 176.117 -0.031 0.000 0.987 103 I CA -0.516 60.775 61.300 -0.016 0.000 1.225 103 I CB 1.515 39.497 38.000 -0.029 0.000 1.366 103 I HN -0.035 nan 8.210 nan 0.000 0.466 104 V N 7.581 127.442 119.914 -0.090 0.000 2.531 104 V HA 0.453 4.572 4.120 -0.003 0.000 0.301 104 V C -0.227 175.707 176.094 -0.268 0.000 1.034 104 V CA -0.543 61.683 62.300 -0.124 0.000 0.865 104 V CB 1.848 33.613 31.823 -0.096 0.000 0.995 104 V HN 0.437 nan 8.190 nan 0.000 0.424 105 I N 5.038 125.518 120.570 -0.151 0.000 2.321 105 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 105 I C -0.773 175.358 176.117 0.023 0.000 0.998 105 I CA -0.287 60.932 61.300 -0.134 0.000 1.227 105 I CB 1.168 39.133 38.000 -0.058 0.000 1.368 105 I HN 0.369 nan 8.210 nan 0.000 0.466 106 F N 3.882 123.892 119.950 0.100 0.000 2.410 106 F HA 0.184 4.709 4.527 -0.003 0.000 0.348 106 F C 1.728 177.575 175.800 0.078 0.000 1.106 106 F CA -1.087 56.994 58.000 0.136 0.000 1.163 106 F CB 1.084 40.233 39.000 0.248 0.000 1.129 106 F HN 0.534 nan 8.300 nan 0.000 0.516 107 T N -1.739 112.973 114.554 0.263 0.000 2.978 107 T HA 0.158 4.506 4.350 -0.003 0.000 0.262 107 T C 0.561 175.299 174.700 0.063 0.000 1.063 107 T CA 0.863 63.028 62.100 0.108 0.000 1.140 107 T CB -0.149 68.769 68.868 0.083 0.000 0.886 107 T HN 0.538 nan 8.240 nan 0.000 0.470 108 S N -0.374 115.426 115.700 0.166 0.000 2.636 108 S HA 0.752 5.221 4.470 -0.003 0.000 0.268 108 S C -1.738 173.000 174.600 0.231 0.000 1.159 108 S CA -0.757 57.566 58.200 0.204 0.000 0.815 108 S CB 1.401 64.663 63.200 0.102 0.000 1.130 108 S HN 1.014 nan 8.310 nan 0.000 0.471 109 A N 0.240 123.202 122.820 0.236 0.000 2.402 109 A HA 0.857 5.175 4.320 -0.003 0.000 0.291 109 A C 0.236 177.873 177.584 0.090 0.000 1.051 109 A CA -0.267 51.810 52.037 0.067 0.000 0.716 109 A CB 0.877 19.823 19.000 -0.091 0.000 1.223 109 A HN 1.611 nan 8.150 nan 0.000 0.425 110 G N 0.084 109.009 108.800 0.208 0.000 2.621 110 G HA2 0.600 4.558 3.960 -0.003 0.000 0.271 110 G HA3 0.600 4.558 3.960 -0.003 0.000 0.271 110 G C 0.001 174.703 174.900 -0.329 0.000 1.236 110 G CA 0.413 45.605 45.100 0.153 0.000 0.958 110 G HN 1.283 nan 8.290 nan 0.000 0.512 111 T N -2.397 111.935 114.554 -0.370 0.000 2.786 111 T HA 0.288 4.636 4.350 -0.003 0.000 0.316 111 T C 0.258 174.777 174.700 -0.301 0.000 1.503 111 T CA -0.151 61.512 62.100 -0.728 0.000 1.019 111 T CB 0.918 69.534 68.868 -0.420 0.000 1.415 111 T HN 0.716 nan 8.240 nan 0.000 0.496 112 N N 0.723 119.264 118.700 -0.264 0.000 2.205 112 N HA 0.178 4.916 4.740 -0.003 0.000 0.201 112 N C 0.668 176.152 175.510 -0.042 0.000 1.128 112 N CA -0.560 52.491 53.050 0.002 0.000 0.867 112 N CB 0.605 39.180 38.487 0.146 0.000 0.996 112 N HN 0.397 nan 8.380 nan 0.000 0.503 113 S N 1.025 116.661 115.700 -0.107 0.000 2.589 113 S HA 0.033 4.501 4.470 -0.003 0.000 0.265 113 S C 0.872 175.444 174.600 -0.047 0.000 1.342 113 S CA -0.236 57.917 58.200 -0.078 0.000 1.005 113 S CB 1.490 64.623 63.200 -0.111 0.000 0.909 113 S HN 0.308 nan 8.310 nan 0.000 0.555 114 K N 2.046 122.426 120.400 -0.034 0.000 2.358 114 K HA 0.310 4.628 4.320 -0.003 0.000 0.197 114 K C 1.598 178.183 176.600 -0.025 0.000 1.025 114 K CA 0.039 56.314 56.287 -0.019 0.000 1.104 114 K CB -0.117 32.375 32.500 -0.013 0.000 0.855 114 K HN 0.729 nan 8.250 nan 0.000 0.531 115 I N 1.335 121.878 120.570 -0.045 0.000 2.163 115 I HA -0.363 3.805 4.170 -0.003 0.000 0.243 115 I C 1.403 177.487 176.117 -0.055 0.000 1.085 115 I CA 1.626 62.894 61.300 -0.054 0.000 1.347 115 I CB -0.249 37.706 38.000 -0.076 0.000 1.044 115 I HN 0.321 nan 8.210 nan 0.000 0.408 116 N N 0.210 118.877 118.700 -0.056 0.000 2.188 116 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 116 N C 1.870 177.415 175.510 0.057 0.000 1.018 116 N CA 0.715 53.732 53.050 -0.055 0.000 0.858 116 N CB -0.033 38.423 38.487 -0.052 0.000 0.989 116 N HN 0.278 nan 8.380 nan 0.000 0.426 117 R N 0.685 121.224 120.500 0.064 0.000 2.115 117 R HA -0.003 4.336 4.340 -0.003 0.000 0.230 117 R C 1.904 178.223 176.300 0.032 0.000 1.111 117 R CA 0.847 56.991 56.100 0.074 0.000 0.976 117 R CB -0.272 30.050 30.300 0.036 0.000 0.870 117 R HN 0.310 nan 8.270 nan 0.000 0.445 118 I N 0.376 120.951 120.570 0.009 0.000 2.614 118 I HA -0.198 3.970 4.170 -0.003 0.000 0.258 118 I C 2.144 178.266 176.117 0.007 0.000 1.189 118 I CA 1.131 62.427 61.300 -0.006 0.000 1.462 118 I CB -0.111 37.879 38.000 -0.017 0.000 1.092 118 I HN 0.119 nan 8.210 nan 0.000 0.442 119 R N -0.331 120.183 120.500 0.024 0.000 2.210 119 R HA 0.055 4.394 4.340 -0.003 0.000 0.203 119 R C 0.833 177.233 176.300 0.167 0.000 1.010 119 R CA 0.649 56.767 56.100 0.031 0.000 1.008 119 R CB 0.296 30.554 30.300 -0.070 0.000 0.923 119 R HN 0.240 nan 8.270 nan 0.000 0.469 120 F N 0.648 120.585 119.950 -0.022 0.000 2.688 120 F HA 0.267 4.792 4.527 -0.004 0.000 0.376 120 F C -0.022 175.773 175.800 -0.009 0.000 1.428 120 F CA -0.446 57.584 58.000 0.050 0.000 1.156 120 F CB 0.334 39.438 39.000 0.174 0.000 1.141 120 F HN -0.121 nan 8.300 nan 0.000 0.521 121 M N 1.331 120.854 119.600 -0.129 0.000 2.612 121 M HA -0.344 4.134 4.480 -0.003 0.000 0.194 121 M C 0.299 176.275 176.300 -0.540 0.000 0.530 121 M CA 1.556 56.669 55.300 -0.312 0.000 0.548 121 M CB -1.270 31.121 32.600 -0.347 0.000 2.013 121 M HN 0.535 nan 8.290 nan 0.000 0.711 122 D N -1.451 118.764 120.400 -0.309 0.000 3.099 122 D HA -0.142 4.497 4.640 -0.003 0.000 0.213 122 D C -0.330 175.824 176.300 -0.244 0.000 1.121 122 D CA 1.262 55.116 54.000 -0.244 0.000 0.951 122 D CB -0.320 40.332 40.800 -0.246 0.000 1.102 122 D HN 0.710 nan 8.370 nan 0.000 0.423 123 H N -0.029 119.015 119.070 -0.044 0.000 2.585 123 H HA 0.493 5.048 4.556 -0.002 0.000 0.338 123 H C -0.070 175.398 175.328 0.232 0.000 1.295 123 H CA -0.386 55.656 56.048 -0.010 0.000 1.356 123 H CB 0.341 29.946 29.762 -0.262 0.000 1.736 123 H HN -0.036 nan 8.280 nan 0.000 0.629 124 D N 0.767 121.397 120.400 0.382 0.000 2.352 124 D HA 0.060 4.698 4.640 -0.003 0.000 0.245 124 D C -0.484 176.075 176.300 0.433 0.000 1.224 124 D CA 0.089 54.285 54.000 0.327 0.000 0.879 124 D CB -0.236 40.673 40.800 0.182 0.000 1.057 124 D HN 0.268 nan 8.370 nan 0.000 0.491 125 Y N 4.247 124.706 120.300 0.265 0.000 2.336 125 Y HA 0.321 4.870 4.550 -0.002 0.000 0.335 125 Y C -1.939 173.946 175.900 -0.025 0.000 1.046 125 Y CA -2.196 55.877 58.100 -0.046 0.000 1.198 125 Y CB 1.005 39.331 38.460 -0.225 0.000 1.182 125 Y HN 0.291 nan 8.280 nan 0.000 0.502 126 P HA 0.258 nan 4.420 nan 0.000 0.288 126 P C -1.274 176.079 177.300 0.087 0.000 1.363 126 P CA -0.306 62.767 63.100 -0.044 0.000 0.837 126 P CB 0.906 32.527 31.700 -0.131 0.000 0.981 127 A N 3.820 126.811 122.820 0.285 0.000 2.475 127 A HA 0.386 4.704 4.320 -0.003 0.000 0.293 127 A C 0.346 178.162 177.584 0.387 0.000 1.252 127 A CA 0.254 52.530 52.037 0.399 0.000 0.920 127 A CB -0.617 18.561 19.000 0.298 0.000 1.125 127 A HN 0.478 nan 8.150 nan 0.000 0.528 128 T N 2.489 117.181 114.554 0.230 0.000 2.797 128 T HA 0.576 4.924 4.350 -0.003 0.000 0.279 128 T C 0.512 174.913 174.700 -0.498 0.000 0.991 128 T CA 0.145 62.216 62.100 -0.048 0.000 0.979 128 T CB 1.522 70.353 68.868 -0.062 0.000 0.943 128 T HN 0.985 nan 8.240 nan 0.000 0.444 129 A N 3.028 125.281 122.820 -0.945 0.000 2.498 129 A HA 0.431 4.750 4.320 -0.003 0.000 0.239 129 A C 0.765 178.099 177.584 -0.416 0.000 1.068 129 A CA -0.329 51.031 52.037 -1.129 0.000 0.766 129 A CB -0.068 18.506 19.000 -0.709 0.000 1.003 129 A HN 0.768 nan 8.150 nan 0.000 0.497 130 S N 1.067 116.599 115.700 -0.280 0.000 2.537 130 S HA 0.101 4.569 4.470 -0.003 0.000 0.286 130 S C 0.756 175.333 174.600 -0.038 0.000 1.299 130 S CA -0.067 58.079 58.200 -0.090 0.000 1.067 130 S CB 0.032 63.205 63.200 -0.046 0.000 0.864 130 S HN 0.679 nan 8.310 nan 0.000 0.494 131 F N 3.221 123.111 119.950 -0.100 0.000 2.134 131 F HA -0.147 4.379 4.527 -0.003 0.000 0.299 131 F C 1.781 177.545 175.800 -0.060 0.000 1.097 131 F CA 1.642 59.596 58.000 -0.077 0.000 1.264 131 F CB -0.259 38.704 39.000 -0.061 0.000 1.001 131 F HN 0.546 nan 8.300 nan 0.000 0.479 132 D N 0.145 120.470 120.400 -0.125 0.000 2.158 132 D HA -0.184 4.455 4.640 -0.003 0.000 0.197 132 D C 2.495 178.654 176.300 -0.235 0.000 0.995 132 D CA 1.704 55.585 54.000 -0.198 0.000 0.846 132 D CB -0.434 40.328 40.800 -0.063 0.000 0.941 132 D HN 0.268 nan 8.370 nan 0.000 0.456 133 V N 0.310 120.120 119.914 -0.173 0.000 2.379 133 V HA -0.171 3.948 4.120 -0.003 0.000 0.245 133 V C 2.651 178.640 176.094 -0.175 0.000 1.044 133 V CA 0.825 63.040 62.300 -0.141 0.000 1.036 133 V CB -0.326 31.449 31.823 -0.081 0.000 0.664 133 V HN 0.049 nan 8.190 nan 0.000 0.453 134 V N -0.890 118.895 119.914 -0.215 0.000 2.392 134 V HA -0.313 3.806 4.120 -0.003 0.000 0.249 134 V C 2.529 178.468 176.094 -0.257 0.000 1.059 134 V CA 2.194 64.373 62.300 -0.203 0.000 1.051 134 V CB -0.841 30.881 31.823 -0.167 0.000 0.658 134 V HN 0.636 nan 8.190 nan 0.000 0.455 135 C N 0.100 119.152 119.300 -0.414 0.000 2.436 135 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 135 C C 3.127 177.994 174.990 -0.206 0.000 1.241 135 C CA 0.872 59.676 59.018 -0.356 0.000 1.721 135 C CB -1.326 26.132 27.740 -0.469 0.000 2.043 135 C HN 0.633 nan 8.230 nan 0.000 0.472 136 A N 0.254 122.961 122.820 -0.188 0.000 1.908 136 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 136 A C 2.094 179.613 177.584 -0.108 0.000 1.181 136 A CA 1.679 53.638 52.037 -0.129 0.000 0.627 136 A CB -0.653 18.273 19.000 -0.123 0.000 0.818 136 A HN 0.640 nan 8.150 nan 0.000 0.445 137 L N -0.869 120.285 121.223 -0.115 0.000 2.056 137 L HA -0.128 4.211 4.340 -0.003 0.000 0.207 137 L C 2.504 179.322 176.870 -0.086 0.000 1.078 137 L CA 0.897 55.678 54.840 -0.098 0.000 0.749 137 L CB -0.488 41.514 42.059 -0.095 0.000 0.901 137 L HN 0.240 nan 8.230 nan 0.000 0.433 138 V N -0.309 119.551 119.914 -0.091 0.000 2.358 138 V HA -0.253 3.866 4.120 -0.003 0.000 0.246 138 V C 2.087 178.147 176.094 -0.057 0.000 1.047 138 V CA 1.750 64.008 62.300 -0.069 0.000 1.035 138 V CB -0.459 31.323 31.823 -0.068 0.000 0.658 138 V HN 0.409 nan 8.190 nan 0.000 0.452 139 D N 0.616 120.977 120.400 -0.065 0.000 2.117 139 D HA -0.140 4.499 4.640 -0.003 0.000 0.197 139 D C 2.254 178.531 176.300 -0.038 0.000 0.987 139 D CA 1.665 55.636 54.000 -0.047 0.000 0.829 139 D CB -0.446 40.324 40.800 -0.049 0.000 0.961 139 D HN 0.416 nan 8.370 nan 0.000 0.460 140 A N 1.110 123.902 122.820 -0.047 0.000 1.892 140 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 140 A C 2.322 179.884 177.584 -0.037 0.000 1.188 140 A CA 2.676 54.688 52.037 -0.041 0.000 0.631 140 A CB -0.824 18.142 19.000 -0.057 0.000 0.822 140 A HN 0.263 nan 8.150 nan 0.000 0.447 141 A N -1.002 121.792 122.820 -0.043 0.000 1.930 141 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 141 A C 2.141 179.712 177.584 -0.022 0.000 1.175 141 A CA 1.732 53.748 52.037 -0.035 0.000 0.627 141 A CB -0.376 18.601 19.000 -0.039 0.000 0.815 141 A HN 0.507 nan 8.150 nan 0.000 0.443 142 K N -0.176 120.211 120.400 -0.022 0.000 1.985 142 K HA -0.172 4.146 4.320 -0.003 0.000 0.210 142 K C 1.904 178.499 176.600 -0.009 0.000 1.047 142 K CA 1.775 58.053 56.287 -0.014 0.000 0.932 142 K CB -0.224 32.268 32.500 -0.014 0.000 0.716 142 K HN 0.600 nan 8.250 nan 0.000 0.439 143 E N 0.337 120.531 120.200 -0.010 0.000 2.209 143 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 143 E C 1.695 178.294 176.600 -0.002 0.000 0.993 143 E CA 0.836 57.233 56.400 -0.005 0.000 0.819 143 E CB 0.055 29.753 29.700 -0.003 0.000 0.745 143 E HN 0.291 nan 8.360 nan 0.000 0.477 144 L N -0.083 121.136 121.223 -0.006 0.000 2.607 144 L HA 0.113 4.452 4.340 -0.003 0.000 0.228 144 L C 0.052 176.921 176.870 -0.002 0.000 1.123 144 L CA -0.185 54.654 54.840 -0.003 0.000 0.890 144 L CB -0.048 42.006 42.059 -0.009 0.000 1.103 144 L HN 0.093 nan 8.230 nan 0.000 0.468 145 N N 0.619 119.317 118.700 -0.003 0.000 2.735 145 N HA -0.174 4.564 4.740 -0.003 0.000 0.248 145 N C -0.679 174.831 175.510 -0.001 0.000 1.083 145 N CA 0.476 53.525 53.050 -0.001 0.000 0.703 145 N CB -0.586 37.903 38.487 0.003 0.000 1.005 145 N HN 0.083 nan 8.380 nan 0.000 0.550 146 I N 0.825 121.392 120.570 -0.006 0.000 2.321 146 I HA 0.338 4.506 4.170 -0.003 0.000 0.291 146 I C -1.759 174.355 176.117 -0.005 0.000 0.998 146 I CA -2.296 59.000 61.300 -0.006 0.000 1.227 146 I CB 0.625 38.616 38.000 -0.016 0.000 1.368 146 I HN -0.072 nan 8.210 nan 0.000 0.466 147 P HA 0.327 nan 4.420 nan 0.000 0.268 147 P C -0.827 176.476 177.300 0.005 0.000 1.205 147 P CA -0.224 62.881 63.100 0.008 0.000 0.771 147 P CB 1.226 32.937 31.700 0.018 0.000 0.858 148 A N 2.386 125.208 122.820 0.003 0.000 2.465 148 A HA 0.503 4.821 4.320 -0.003 0.000 0.292 148 A C -0.637 176.951 177.584 0.007 0.000 1.041 148 A CA -0.748 51.287 52.037 -0.003 0.000 0.718 148 A CB 1.084 20.070 19.000 -0.024 0.000 1.266 148 A HN 0.342 nan 8.150 nan 0.000 0.403 149 K N 0.316 120.728 120.400 0.020 0.000 2.118 149 K HA 0.656 4.975 4.320 -0.003 0.000 0.264 149 K C -0.664 175.960 176.600 0.039 0.000 1.000 149 K CA -0.105 56.204 56.287 0.036 0.000 0.929 149 K CB 1.563 34.099 32.500 0.059 0.000 1.021 149 K HN 0.423 nan 8.250 nan 0.000 0.463 150 V N 1.743 121.688 119.914 0.052 0.000 2.531 150 V HA 0.834 4.952 4.120 -0.003 0.000 0.301 150 V C 0.178 176.328 176.094 0.092 0.000 1.034 150 V CA -0.334 62.006 62.300 0.066 0.000 0.865 150 V CB 1.279 33.126 31.823 0.040 0.000 0.995 150 V HN 0.965 nan 8.190 nan 0.000 0.424 151 G N 4.152 113.041 108.800 0.148 0.000 2.335 151 G HA2 0.270 4.228 3.960 -0.003 0.000 0.291 151 G HA3 0.270 4.228 3.960 -0.003 0.000 0.291 151 G C -1.495 173.513 174.900 0.181 0.000 1.261 151 G CA -0.995 44.182 45.100 0.129 0.000 0.871 151 G HN 0.507 nan 8.290 nan 0.000 0.491 152 K N 0.062 120.495 120.400 0.054 0.000 2.298 152 K HA 0.513 4.831 4.320 -0.003 0.000 0.280 152 K C 0.497 177.134 176.600 0.062 0.000 1.032 152 K CA 0.281 56.553 56.287 -0.025 0.000 0.958 152 K CB 1.362 33.606 32.500 -0.428 0.000 0.978 152 K HN 0.687 nan 8.250 nan 0.000 0.472 153 G N 1.365 110.032 108.800 -0.221 0.000 2.552 153 G HA2 0.594 4.552 3.960 -0.003 0.000 0.324 153 G HA3 0.594 4.552 3.960 -0.003 0.000 0.324 153 G C -1.665 173.262 174.900 0.046 0.000 1.217 153 G CA -0.513 44.217 45.100 -0.616 0.000 0.989 153 G HN 0.483 nan 8.290 nan 0.000 0.490 154 F N 0.461 120.271 119.950 -0.233 0.000 2.562 154 F HA 0.559 5.085 4.527 -0.002 0.000 0.319 154 F C -0.169 175.512 175.800 -0.198 0.000 1.154 154 F CA -0.785 57.078 58.000 -0.229 0.000 0.931 154 F CB 2.176 40.906 39.000 -0.450 0.000 1.198 154 F HN 0.311 nan 8.300 nan 0.000 0.444 155 S N 4.156 119.444 115.700 -0.687 0.000 2.411 155 S HA 0.316 4.785 4.470 -0.003 0.000 0.294 155 S C -0.078 174.118 174.600 -0.673 0.000 1.115 155 S CA -0.398 57.503 58.200 -0.499 0.000 1.071 155 S CB 1.075 64.046 63.200 -0.382 0.000 0.967 155 S HN 0.708 nan 8.310 nan 0.000 0.488 156 T N 1.628 116.003 114.554 -0.298 0.000 2.902 156 T HA 0.248 4.596 4.350 -0.003 0.000 0.283 156 T C 0.441 175.101 174.700 -0.067 0.000 1.009 156 T CA -0.666 61.358 62.100 -0.125 0.000 1.051 156 T CB 0.873 69.830 68.868 0.150 0.000 0.999 156 T HN 0.396 nan 8.240 nan 0.000 0.474 157 D N 1.977 122.354 120.400 -0.038 0.000 2.305 157 D HA 0.140 4.779 4.640 -0.003 0.000 0.206 157 D C -0.063 176.263 176.300 0.043 0.000 0.974 157 D CA 0.552 54.546 54.000 -0.009 0.000 0.871 157 D CB 0.199 40.990 40.800 -0.014 0.000 0.947 157 D HN 0.189 nan 8.370 nan 0.000 0.516 158 L N 1.351 122.613 121.223 0.066 0.000 2.335 158 L HA 0.206 4.545 4.340 -0.003 0.000 0.268 158 L C 0.586 177.506 176.870 0.083 0.000 1.037 158 L CA -0.557 54.338 54.840 0.093 0.000 0.895 158 L CB 0.334 42.443 42.059 0.082 0.000 1.266 158 L HN -0.108 nan 8.230 nan 0.000 0.439 159 F N 3.416 123.319 119.950 -0.078 0.000 2.065 159 F HA -0.184 4.342 4.527 -0.003 0.000 0.298 159 F C 0.578 176.196 175.800 -0.302 0.000 1.112 159 F CA 1.385 59.253 58.000 -0.220 0.000 1.212 159 F CB -0.031 38.761 39.000 -0.346 0.000 0.975 159 F HN 0.322 nan 8.300 nan 0.000 0.476 160 Y N 1.635 122.029 120.300 0.157 0.000 2.600 160 Y HA 0.150 4.698 4.550 -0.003 0.000 0.351 160 Y C 0.115 176.021 175.900 0.010 0.000 1.042 160 Y CA -0.887 57.235 58.100 0.037 0.000 1.333 160 Y CB -0.462 38.072 38.460 0.124 0.000 1.172 160 Y HN -0.040 nan 8.280 nan 0.000 0.517 161 N N 5.825 124.559 118.700 0.057 0.000 2.406 161 N HA 0.139 4.877 4.740 -0.003 0.000 0.251 161 N C -1.603 173.931 175.510 0.041 0.000 1.069 161 N CA -2.067 51.003 53.050 0.034 0.000 0.947 161 N CB 1.260 39.734 38.487 -0.023 0.000 1.111 161 N HN 0.307 nan 8.380 nan 0.000 0.497 162 P HA -0.084 nan 4.420 nan 0.000 0.223 162 P C -0.349 176.960 177.300 0.015 0.000 1.151 162 P CA 0.842 63.963 63.100 0.035 0.000 0.787 162 P CB 0.422 32.145 31.700 0.038 0.000 0.788 163 Q N 0.572 120.376 119.800 0.007 0.000 2.664 163 Q HA 0.093 4.431 4.340 -0.003 0.000 0.223 163 Q C 1.091 177.074 176.000 -0.028 0.000 1.298 163 Q CA -0.037 55.760 55.803 -0.011 0.000 0.965 163 Q CB 0.060 28.788 28.738 -0.016 0.000 1.510 163 Q HN 0.246 nan 8.270 nan 0.000 0.567 164 T N -1.696 112.847 114.554 -0.019 0.000 2.977 164 T HA -0.145 4.204 4.350 -0.003 0.000 0.271 164 T C 0.845 175.525 174.700 -0.034 0.000 1.105 164 T CA 1.067 63.153 62.100 -0.023 0.000 1.116 164 T CB 0.083 68.945 68.868 -0.010 0.000 0.878 164 T HN 0.427 nan 8.240 nan 0.000 0.509 165 E N 0.621 120.800 120.200 -0.036 0.000 2.479 165 E HA 0.305 4.654 4.350 -0.003 0.000 0.193 165 E C 1.611 178.174 176.600 -0.061 0.000 1.049 165 E CA -0.129 56.248 56.400 -0.037 0.000 0.870 165 E CB -0.305 29.380 29.700 -0.024 0.000 0.944 165 E HN 0.392 nan 8.360 nan 0.000 0.492 166 L N 0.555 121.723 121.223 -0.093 0.000 2.179 166 L HA 0.185 4.524 4.340 -0.003 0.000 0.208 166 L C 2.039 178.786 176.870 -0.204 0.000 1.096 166 L CA 1.373 56.115 54.840 -0.162 0.000 0.779 166 L CB -0.612 41.322 42.059 -0.208 0.000 0.922 166 L HN 0.118 nan 8.230 nan 0.000 0.443 167 A N -0.846 121.880 122.820 -0.156 0.000 1.865 167 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 167 A C 2.221 179.757 177.584 -0.080 0.000 1.191 167 A CA 1.804 53.762 52.037 -0.131 0.000 0.623 167 A CB -0.683 18.269 19.000 -0.081 0.000 0.826 167 A HN 0.527 nan 8.150 nan 0.000 0.444 168 Q N -0.521 119.248 119.800 -0.052 0.000 2.096 168 Q HA -0.103 4.236 4.340 -0.003 0.000 0.204 168 Q C 2.151 178.132 176.000 -0.031 0.000 0.982 168 Q CA 1.182 56.965 55.803 -0.033 0.000 0.850 168 Q CB -0.580 28.140 28.738 -0.029 0.000 0.901 168 Q HN 0.704 nan 8.270 nan 0.000 0.422 169 L N -0.270 120.935 121.223 -0.030 0.000 2.083 169 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 169 L C 2.259 179.203 176.870 0.124 0.000 1.083 169 L CA 1.081 55.944 54.840 0.038 0.000 0.752 169 L CB -0.190 41.888 42.059 0.032 0.000 0.899 169 L HN 0.331 nan 8.230 nan 0.000 0.433 170 M N -0.967 118.622 119.600 -0.018 0.000 2.229 170 M HA -0.221 4.257 4.480 -0.003 0.000 0.264 170 M C 1.851 178.285 176.300 0.222 0.000 1.063 170 M CA 1.608 56.938 55.300 0.050 0.000 1.114 170 M CB -0.455 31.939 32.600 -0.343 0.000 1.387 170 M HN 0.273 nan 8.290 nan 0.000 0.420 171 N N 0.995 119.739 118.700 0.074 0.000 2.080 171 N HA -0.160 4.579 4.740 -0.003 0.000 0.189 171 N C 1.519 176.962 175.510 -0.112 0.000 1.036 171 N CA 1.410 54.485 53.050 0.041 0.000 0.846 171 N CB -0.124 38.378 38.487 0.025 0.000 1.015 171 N HN 0.149 nan 8.380 nan 0.000 0.423 172 K N -1.100 119.214 120.400 -0.144 0.000 2.144 172 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 172 K C 0.504 176.782 176.600 -0.536 0.000 1.047 172 K CA 1.368 57.451 56.287 -0.339 0.000 0.927 172 K CB -0.241 32.082 32.500 -0.294 0.000 0.716 172 K HN 0.242 nan 8.250 nan 0.000 0.454 173 F N 0.155 120.029 119.950 -0.128 0.000 2.639 173 F HA 0.145 4.671 4.527 -0.002 0.000 0.300 173 F C -0.158 175.613 175.800 -0.047 0.000 1.109 173 F CA -0.147 57.812 58.000 -0.069 0.000 1.335 173 F CB 0.239 39.296 39.000 0.094 0.000 1.014 173 F HN 0.106 nan 8.300 nan 0.000 0.537 174 H N -1.085 118.090 119.070 0.174 0.000 2.756 174 H HA -0.216 4.338 4.556 -0.003 0.000 0.315 174 H C -0.100 175.266 175.328 0.063 0.000 1.210 174 H CA 0.145 56.254 56.048 0.100 0.000 1.150 174 H CB -2.243 27.544 29.762 0.043 0.000 1.463 174 H HN 0.163 nan 8.280 nan 0.000 0.427 175 F N -0.127 119.923 119.950 0.167 0.000 2.471 175 F HA 0.016 4.542 4.527 -0.003 0.000 0.353 175 F C 1.666 177.540 175.800 0.124 0.000 1.113 175 F CA -0.429 57.642 58.000 0.119 0.000 1.262 175 F CB 0.634 39.667 39.000 0.055 0.000 1.146 175 F HN -0.018 nan 8.300 nan 0.000 0.578 176 L N 2.626 124.035 121.223 0.310 0.000 2.127 176 L HA 0.286 4.624 4.340 -0.003 0.000 0.203 176 L C 0.808 177.822 176.870 0.240 0.000 1.080 176 L CA 0.940 55.936 54.840 0.260 0.000 0.768 176 L CB -0.703 41.524 42.059 0.280 0.000 0.924 176 L HN 0.684 nan 8.230 nan 0.000 0.444 177 A N -2.080 120.915 122.820 0.292 0.000 2.586 177 A HA 0.671 4.989 4.320 -0.003 0.000 0.290 177 A C -1.676 176.031 177.584 0.205 0.000 1.086 177 A CA -0.525 51.657 52.037 0.242 0.000 0.665 177 A CB 1.007 20.213 19.000 0.344 0.000 1.279 177 A HN -0.262 nan 8.150 nan 0.000 0.423 178 V N 1.664 121.676 119.914 0.163 0.000 2.448 178 V HA 0.623 4.741 4.120 -0.003 0.000 0.295 178 V C -0.061 176.138 176.094 0.174 0.000 1.025 178 V CA -0.233 62.153 62.300 0.144 0.000 0.859 178 V CB 1.011 32.885 31.823 0.085 0.000 0.988 178 V HN 1.151 nan 8.190 nan 0.000 0.431 179 E N 4.298 124.589 120.200 0.151 0.000 2.549 179 E HA 0.670 5.018 4.350 -0.003 0.000 0.200 179 E C -0.349 176.284 176.600 0.055 0.000 0.732 179 E CA -0.844 55.645 56.400 0.148 0.000 0.987 179 E CB 1.233 31.068 29.700 0.225 0.000 1.810 179 E HN 0.340 nan 8.360 nan 0.000 0.377 180 M N -0.576 119.039 119.600 0.025 0.000 2.821 180 M HA 0.341 4.819 4.480 -0.003 0.000 0.432 180 M C -0.546 175.693 176.300 -0.103 0.000 1.291 180 M CA 0.243 55.522 55.300 -0.035 0.000 0.838 180 M CB 0.772 33.385 32.600 0.021 0.000 1.505 180 M HN 0.475 nan 8.290 nan 0.000 0.523 181 E N -1.255 118.859 120.200 -0.142 0.000 2.652 181 E HA 0.191 4.539 4.350 -0.003 0.000 0.197 181 E C 1.537 177.952 176.600 -0.308 0.000 0.936 181 E CA 0.269 56.531 56.400 -0.230 0.000 1.638 181 E CB 0.453 29.971 29.700 -0.302 0.000 1.884 181 E HN 0.062 nan 8.360 nan 0.000 1.005 182 S N 1.015 116.525 115.700 -0.316 0.000 2.368 182 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 182 S C 2.103 176.228 174.600 -0.792 0.000 1.030 182 S CA 1.230 59.052 58.200 -0.630 0.000 0.999 182 S CB -0.299 62.625 63.200 -0.460 0.000 0.844 182 S HN 0.391 nan 8.310 nan 0.000 0.459 183 A N 1.262 123.817 122.820 -0.442 0.000 2.024 183 A HA 0.002 4.320 4.320 -0.003 0.000 0.220 183 A C 2.220 179.659 177.584 -0.242 0.000 1.164 183 A CA 1.776 53.646 52.037 -0.279 0.000 0.643 183 A CB -1.189 17.671 19.000 -0.234 0.000 0.806 183 A HN 0.533 nan 8.150 nan 0.000 0.451 184 G N -0.700 107.943 108.800 -0.263 0.000 2.396 184 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.214 184 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.214 184 G C 1.539 176.342 174.900 -0.161 0.000 1.166 184 G CA 0.717 45.701 45.100 -0.193 0.000 0.793 184 G HN 0.400 nan 8.290 nan 0.000 0.533 185 L N -0.336 120.745 121.223 -0.237 0.000 1.994 185 L HA -0.017 4.322 4.340 -0.003 0.000 0.208 185 L C 2.812 179.740 176.870 0.096 0.000 1.071 185 L CA 1.574 56.352 54.840 -0.102 0.000 0.745 185 L CB -0.390 41.545 42.059 -0.207 0.000 0.892 185 L HN 0.315 nan 8.230 nan 0.000 0.431 186 F N 0.202 120.185 119.950 0.056 0.000 2.102 186 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 186 F C -0.090 175.735 175.800 0.042 0.000 1.105 186 F CA 0.516 58.558 58.000 0.071 0.000 1.239 186 F CB -1.882 37.171 39.000 0.088 0.000 0.991 186 F HN 0.209 nan 8.300 nan 0.000 0.474 187 P HA -0.173 nan 4.420 nan 0.000 0.218 187 P C 1.509 178.772 177.300 -0.062 0.000 1.148 187 P CA 1.497 64.528 63.100 -0.114 0.000 0.822 187 P CB -0.115 31.284 31.700 -0.501 0.000 0.784 188 I N -0.749 119.835 120.570 0.023 0.000 2.252 188 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 188 I C 2.342 178.496 176.117 0.062 0.000 1.102 188 I CA 1.325 62.691 61.300 0.110 0.000 1.385 188 I CB -0.833 37.295 38.000 0.214 0.000 1.064 188 I HN -0.086 nan 8.210 nan 0.000 0.414 189 A N 0.774 123.581 122.820 -0.022 0.000 1.908 189 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 189 A C 1.916 179.382 177.584 -0.197 0.000 1.181 189 A CA 2.216 54.029 52.037 -0.373 0.000 0.627 189 A CB -0.633 18.316 19.000 -0.086 0.000 0.818 189 A HN 0.362 nan 8.150 nan 0.000 0.445 190 D N -0.412 119.964 120.400 -0.040 0.000 2.117 190 D HA -0.138 4.501 4.640 -0.003 0.000 0.197 190 D C 1.810 178.074 176.300 -0.060 0.000 0.987 190 D CA 1.332 55.324 54.000 -0.015 0.000 0.829 190 D CB -0.527 40.322 40.800 0.081 0.000 0.961 190 D HN 0.371 nan 8.370 nan 0.000 0.460 191 L N -0.323 120.849 121.223 -0.086 0.000 2.127 191 L HA -0.172 4.166 4.340 -0.003 0.000 0.211 191 L C 1.379 178.042 176.870 -0.344 0.000 1.089 191 L CA 1.670 56.386 54.840 -0.206 0.000 0.757 191 L CB -0.589 41.327 42.059 -0.239 0.000 0.899 191 L HN 0.033 nan 8.230 nan 0.000 0.434 192 Y N -0.243 119.969 120.300 -0.146 0.000 2.458 192 Y HA 0.425 4.973 4.550 -0.004 0.000 0.256 192 Y C 1.685 177.510 175.900 -0.126 0.000 1.159 192 Y CA 0.130 58.151 58.100 -0.132 0.000 1.261 192 Y CB -0.004 38.362 38.460 -0.156 0.000 1.119 192 Y HN 0.239 nan 8.280 nan 0.000 0.524 193 G N 0.433 109.212 108.800 -0.035 0.000 2.198 193 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.257 193 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.257 193 G C 0.209 175.090 174.900 -0.032 0.000 1.042 193 G CA 0.208 45.293 45.100 -0.024 0.000 0.791 193 G HN 0.634 nan 8.290 nan 0.000 0.502 194 A N -0.891 121.859 122.820 -0.118 0.000 2.468 194 A HA 1.003 5.322 4.320 -0.003 0.000 0.270 194 A C 0.349 177.880 177.584 -0.089 0.000 1.217 194 A CA -0.704 51.257 52.037 -0.128 0.000 0.908 194 A CB 1.149 19.945 19.000 -0.339 0.000 1.423 194 A HN 0.488 nan 8.150 nan 0.000 0.459 195 R N -1.377 119.138 120.500 0.026 0.000 2.740 195 R HA 0.729 5.067 4.340 -0.003 0.000 0.282 195 R C -0.964 175.449 176.300 0.188 0.000 0.969 195 R CA -0.388 55.755 56.100 0.071 0.000 0.918 195 R CB 2.318 32.649 30.300 0.052 0.000 1.175 195 R HN 0.997 nan 8.270 nan 0.000 0.464 196 A N 0.695 123.610 122.820 0.159 0.000 2.574 196 A HA 0.856 5.174 4.320 -0.003 0.000 0.297 196 A C -1.117 176.566 177.584 0.164 0.000 1.062 196 A CA -0.543 51.659 52.037 0.275 0.000 0.686 196 A CB 2.287 21.579 19.000 0.486 0.000 1.285 196 A HN 0.790 nan 8.150 nan 0.000 0.403 197 G N -1.269 107.693 108.800 0.269 0.000 2.660 197 G HA2 0.624 4.582 3.960 -0.003 0.000 0.290 197 G HA3 0.624 4.582 3.960 -0.003 0.000 0.290 197 G C -1.491 173.617 174.900 0.348 0.000 1.432 197 G CA 0.127 45.355 45.100 0.214 0.000 0.807 197 G HN 1.946 nan 8.290 nan 0.000 0.485 198 C N 0.860 120.355 119.300 0.325 0.000 2.608 198 C HA 0.838 5.296 4.460 -0.003 0.000 0.325 198 C C -0.834 174.148 174.990 -0.014 0.000 1.147 198 C CA -0.629 58.524 59.018 0.225 0.000 1.359 198 C CB 0.062 28.053 27.740 0.418 0.000 1.912 198 C HN 0.853 nan 8.230 nan 0.000 0.466 199 I N 5.675 126.184 120.570 -0.101 0.000 2.582 199 I HA 0.721 4.889 4.170 -0.003 0.000 0.292 199 I C -0.755 175.237 176.117 -0.207 0.000 1.066 199 I CA -0.081 61.097 61.300 -0.202 0.000 1.053 199 I CB 1.543 39.460 38.000 -0.138 0.000 1.241 199 I HN 0.807 nan 8.210 nan 0.000 0.421 200 C N 3.813 122.946 119.300 -0.278 0.000 2.889 200 C HA 0.657 5.116 4.460 -0.003 0.000 0.307 200 C C 0.029 174.963 174.990 -0.094 0.000 1.251 200 C CA -0.444 58.469 59.018 -0.174 0.000 1.593 200 C CB 2.016 29.619 27.740 -0.229 0.000 2.104 200 C HN 0.742 nan 8.230 nan 0.000 0.476 201 T N 1.286 115.829 114.554 -0.018 0.000 2.792 201 T HA 0.522 4.870 4.350 -0.003 0.000 0.280 201 T C -0.651 174.077 174.700 0.046 0.000 0.990 201 T CA -0.202 61.911 62.100 0.022 0.000 0.960 201 T CB 0.579 69.482 68.868 0.059 0.000 0.939 201 T HN 0.491 nan 8.240 nan 0.000 0.439 202 V N 5.831 125.776 119.914 0.051 0.000 2.529 202 V HA 0.183 4.302 4.120 -0.003 0.000 0.292 202 V C 1.500 177.636 176.094 0.070 0.000 1.028 202 V CA 0.684 63.021 62.300 0.061 0.000 1.074 202 V CB 0.983 32.845 31.823 0.065 0.000 0.958 202 V HN 1.097 nan 8.190 nan 0.000 0.481 203 S N 1.706 117.447 115.700 0.068 0.000 2.524 203 S HA 0.194 4.662 4.470 -0.003 0.000 0.222 203 S C 0.236 174.878 174.600 0.070 0.000 1.040 203 S CA 0.046 58.288 58.200 0.069 0.000 0.915 203 S CB 0.257 63.499 63.200 0.071 0.000 0.831 203 S HN 0.904 nan 8.310 nan 0.000 0.492 204 D N -0.519 119.920 120.400 0.065 0.000 2.648 204 D HA 0.155 4.793 4.640 -0.003 0.000 0.244 204 D C -1.855 174.474 176.300 0.050 0.000 1.244 204 D CA -0.471 53.570 54.000 0.067 0.000 0.772 204 D CB 0.755 41.598 40.800 0.072 0.000 1.379 204 D HN 0.097 nan 8.370 nan 0.000 0.428 205 H N 1.616 120.676 119.070 -0.016 0.000 2.459 205 H HA 0.202 4.756 4.556 -0.002 0.000 0.332 205 H C 0.733 176.047 175.328 -0.025 0.000 1.094 205 H CA -0.563 55.469 56.048 -0.027 0.000 1.224 205 H CB 1.887 31.597 29.762 -0.086 0.000 1.449 205 H HN 0.486 nan 8.280 nan 0.000 0.484 206 I N 4.255 124.845 120.570 0.032 0.000 3.684 206 I HA -0.001 4.168 4.170 -0.003 0.000 0.304 206 I C -0.126 176.063 176.117 0.120 0.000 1.278 206 I CA 0.748 62.068 61.300 0.033 0.000 1.272 206 I CB -0.388 37.572 38.000 -0.067 0.000 1.029 206 I HN 0.488 nan 8.210 nan 0.000 0.458 207 L N -0.393 121.030 121.223 0.333 0.000 2.688 207 L HA 0.245 4.583 4.340 -0.003 0.000 0.216 207 L C 0.691 177.633 176.870 0.121 0.000 1.036 207 L CA -0.107 54.867 54.840 0.223 0.000 0.906 207 L CB -0.040 42.149 42.059 0.216 0.000 1.501 207 L HN 0.361 nan 8.230 nan 0.000 0.489 219 N N 1.064 119.843 118.700 0.131 0.000 1.528 219 N HA -0.296 4.442 4.740 -0.003 0.000 0.120 219 N C 1.318 176.886 175.510 0.098 0.000 0.470 219 N CA 2.842 55.949 53.050 0.095 0.000 0.790 219 N CB -0.616 37.913 38.487 0.070 0.000 0.692 219 N HN 0.206 nan 8.380 nan 0.000 1.361 220 S N -0.379 115.386 115.700 0.108 0.000 2.395 220 S HA -0.036 4.432 4.470 -0.003 0.000 0.225 220 S C 1.746 176.405 174.600 0.098 0.000 1.027 220 S CA 0.849 59.100 58.200 0.086 0.000 0.965 220 S CB -0.423 62.827 63.200 0.084 0.000 0.812 220 S HN 0.506 nan 8.310 nan 0.000 0.482 221 F N 2.744 122.703 119.950 0.016 0.000 2.065 221 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 221 F C 2.582 178.399 175.800 0.027 0.000 1.112 221 F CA 2.178 60.188 58.000 0.016 0.000 1.212 221 F CB -0.533 38.482 39.000 0.026 0.000 0.975 221 F HN 0.206 nan 8.300 nan 0.000 0.476 222 Q N 0.589 120.315 119.800 -0.124 0.000 2.061 222 Q HA -0.265 4.073 4.340 -0.003 0.000 0.204 222 Q C 1.889 177.796 176.000 -0.154 0.000 0.984 222 Q CA 2.311 58.028 55.803 -0.143 0.000 0.846 222 Q CB -0.547 28.245 28.738 0.091 0.000 0.902 222 Q HN 0.677 nan 8.270 nan 0.000 0.421 223 N N 0.104 118.757 118.700 -0.079 0.000 2.069 223 N HA -0.207 4.531 4.740 -0.003 0.000 0.191 223 N C 1.963 177.390 175.510 -0.137 0.000 1.031 223 N CA 1.547 54.551 53.050 -0.076 0.000 0.852 223 N CB -0.224 38.245 38.487 -0.030 0.000 1.018 223 N HN 0.339 nan 8.380 nan 0.000 0.423 224 M N 0.367 119.871 119.600 -0.159 0.000 2.080 224 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 224 M C 1.705 177.828 176.300 -0.295 0.000 1.068 224 M CA 1.507 56.692 55.300 -0.191 0.000 1.109 224 M CB 0.040 32.545 32.600 -0.158 0.000 1.342 224 M HN 0.126 nan 8.290 nan 0.000 0.405 225 M N 0.135 119.465 119.600 -0.451 0.000 2.086 225 M HA -0.164 4.314 4.480 -0.003 0.000 0.261 225 M C 2.107 178.051 176.300 -0.593 0.000 1.067 225 M CA 1.709 56.623 55.300 -0.643 0.000 1.116 225 M CB -1.425 30.568 32.600 -1.011 0.000 1.348 225 M HN 0.154 nan 8.290 nan 0.000 0.407 226 K N 0.741 120.893 120.400 -0.413 0.000 2.032 226 K HA -0.007 4.311 4.320 -0.003 0.000 0.209 226 K C 1.846 178.322 176.600 -0.208 0.000 1.048 226 K CA 1.287 57.422 56.287 -0.254 0.000 0.927 226 K CB -0.651 31.796 32.500 -0.089 0.000 0.712 226 K HN 0.305 nan 8.250 nan 0.000 0.441 227 I N 0.038 120.499 120.570 -0.183 0.000 2.127 227 I HA -0.324 3.845 4.170 -0.003 0.000 0.241 227 I C 2.216 178.232 176.117 -0.169 0.000 1.075 227 I CA 1.457 62.672 61.300 -0.142 0.000 1.334 227 I CB -0.425 37.503 38.000 -0.121 0.000 1.040 227 I HN 0.176 nan 8.210 nan 0.000 0.405 228 A N 0.691 123.379 122.820 -0.221 0.000 1.902 228 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 228 A C 2.299 179.729 177.584 -0.255 0.000 1.181 228 A CA 1.539 53.446 52.037 -0.217 0.000 0.623 228 A CB -0.861 17.998 19.000 -0.235 0.000 0.818 228 A HN 0.390 nan 8.150 nan 0.000 0.443 229 L N -0.848 120.139 121.223 -0.393 0.000 2.109 229 L HA -0.124 4.215 4.340 -0.003 0.000 0.207 229 L C 2.666 179.372 176.870 -0.274 0.000 1.086 229 L CA 0.986 55.484 54.840 -0.570 0.000 0.760 229 L CB -0.379 40.963 42.059 -1.194 0.000 0.910 229 L HN 0.301 nan 8.230 nan 0.000 0.437 230 E N 0.253 120.377 120.200 -0.126 0.000 2.031 230 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 230 E C 2.325 178.919 176.600 -0.011 0.000 0.994 230 E CA 1.416 57.829 56.400 0.022 0.000 0.800 230 E CB -0.388 29.321 29.700 0.015 0.000 0.752 230 E HN 0.424 nan 8.360 nan 0.000 0.447 231 A N 1.531 124.313 122.820 -0.064 0.000 1.948 231 A HA -0.186 4.133 4.320 -0.003 0.000 0.220 231 A C 2.415 179.960 177.584 -0.065 0.000 1.177 231 A CA 2.384 54.379 52.037 -0.071 0.000 0.636 231 A CB -0.648 18.297 19.000 -0.092 0.000 0.815 231 A HN 0.275 nan 8.150 nan 0.000 0.449 232 A N -0.119 122.660 122.820 -0.069 0.000 1.933 232 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 232 A C 1.966 179.553 177.584 0.004 0.000 1.175 232 A CA 1.633 53.642 52.037 -0.046 0.000 0.628 232 A CB -0.474 18.486 19.000 -0.068 0.000 0.814 232 A HN 0.412 nan 8.150 nan 0.000 0.444 233 I N 0.179 120.781 120.570 0.055 0.000 2.163 233 I HA -0.234 3.934 4.170 -0.003 0.000 0.243 233 I C 2.219 178.373 176.117 0.062 0.000 1.085 233 I CA 1.675 63.032 61.300 0.095 0.000 1.347 233 I CB -1.405 36.673 38.000 0.132 0.000 1.044 233 I HN 0.343 nan 8.210 nan 0.000 0.408 234 K N 0.485 120.895 120.400 0.017 0.000 2.113 234 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 234 K C 1.857 178.358 176.600 -0.165 0.000 1.047 234 K CA 1.218 57.498 56.287 -0.011 0.000 0.928 234 K CB -0.277 32.201 32.500 -0.036 0.000 0.716 234 K HN 0.294 nan 8.250 nan 0.000 0.446 235 L N 1.035 122.114 121.223 -0.239 0.000 2.591 235 L HA 0.031 4.369 4.340 -0.003 0.000 0.228 235 L C 0.226 176.720 176.870 -0.626 0.000 1.133 235 L CA -0.410 54.159 54.840 -0.451 0.000 0.880 235 L CB -1.226 40.704 42.059 -0.215 0.000 1.033 235 L HN 0.322 nan 8.230 nan 0.000 0.450 236 H N 0.000 119.087 119.070 0.028 0.000 2.539 236 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 236 H CA 0.000 56.069 56.048 0.035 0.000 1.023 236 H CB 0.000 29.779 29.762 0.029 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496