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 1xkr_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKISERQKD LLKEIGNIGA GNAATAISYM INKKVEISVP NVEIVPISKV DATA SEQUENCE IFIAKDPEEI VVGVKMPVTG DIEGSVLLIM GTTVVKKILE ILTGRAPDNL DATA SEQUENCE LNLDEFSASA LREIGNIMCG TYVSALADFL GFKIDTLPPQ LVIDMISAIF DATA SEQUENCE AEASIEELED NSEDQIVFVE TLLKVEEEEE PLTSYMMMIP KPGYLVKIFE DATA SEQUENCE RMGIQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 1 M N 1.491 121.086 119.600 -0.009 0.000 2.249 1 M HA 0.321 4.802 4.480 0.001 0.000 0.351 1 M C -0.376 175.865 176.300 -0.098 0.000 1.180 1 M CA -0.629 54.626 55.300 -0.075 0.000 1.127 1 M CB 1.189 33.803 32.600 0.023 0.000 1.546 1 M HN 0.366 nan 8.290 nan 0.000 0.461 2 K N 4.541 124.839 120.400 -0.170 0.000 2.473 2 K HA 0.531 4.852 4.320 0.001 0.000 0.246 2 K C -1.374 175.114 176.600 -0.187 0.000 1.011 2 K CA -0.170 56.039 56.287 -0.129 0.000 0.984 2 K CB 0.317 32.733 32.500 -0.140 0.000 1.250 2 K HN 0.673 nan 8.250 nan 0.000 0.454 3 I N 2.792 123.246 120.570 -0.194 0.000 2.339 3 I HA 0.144 4.314 4.170 0.001 0.000 0.290 3 I C 0.836 176.837 176.117 -0.193 0.000 0.994 3 I CA -0.633 60.462 61.300 -0.342 0.000 1.191 3 I CB 1.650 39.408 38.000 -0.404 0.000 1.343 3 I HN 0.428 nan 8.210 nan 0.000 0.458 4 S N 4.536 120.127 115.700 -0.183 0.000 2.632 4 S HA 0.254 4.725 4.470 0.001 0.000 0.267 4 S C 0.887 175.461 174.600 -0.044 0.000 1.276 4 S CA -0.596 57.554 58.200 -0.082 0.000 0.998 4 S CB 1.556 64.722 63.200 -0.055 0.000 0.953 4 S HN 0.541 nan 8.310 nan 0.000 0.547 5 E N 0.939 121.133 120.200 -0.011 0.000 2.204 5 E HA -0.120 4.231 4.350 0.001 0.000 0.194 5 E C 2.008 178.627 176.600 0.031 0.000 0.989 5 E CA 0.740 57.149 56.400 0.015 0.000 0.824 5 E CB -0.350 29.360 29.700 0.016 0.000 0.756 5 E HN 0.775 nan 8.360 nan 0.000 0.477 6 R N 0.968 121.484 120.500 0.026 0.000 2.081 6 R HA -0.141 4.200 4.340 0.001 0.000 0.235 6 R C 2.155 178.499 176.300 0.073 0.000 1.131 6 R CA 1.449 57.575 56.100 0.044 0.000 0.960 6 R CB 0.027 30.347 30.300 0.035 0.000 0.856 6 R HN 0.175 nan 8.270 nan 0.000 0.436 7 Q N 0.070 119.912 119.800 0.069 0.000 2.124 7 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 7 Q C 2.026 178.160 176.000 0.223 0.000 0.977 7 Q CA 1.731 57.628 55.803 0.155 0.000 0.850 7 Q CB 0.084 28.860 28.738 0.063 0.000 0.901 7 Q HN 0.330 nan 8.270 nan 0.000 0.429 8 K N 0.551 121.040 120.400 0.149 0.000 2.097 8 K HA -0.127 4.194 4.320 0.001 0.000 0.205 8 K C 1.676 178.355 176.600 0.132 0.000 1.050 8 K CA 1.126 57.511 56.287 0.163 0.000 0.938 8 K CB 0.030 32.596 32.500 0.109 0.000 0.718 8 K HN 0.206 nan 8.250 nan 0.000 0.442 9 D N 0.869 121.330 120.400 0.101 0.000 2.144 9 D HA -0.141 4.499 4.640 0.001 0.000 0.199 9 D C 1.856 178.212 176.300 0.092 0.000 0.984 9 D CA 0.704 54.754 54.000 0.083 0.000 0.834 9 D CB 0.157 40.997 40.800 0.066 0.000 0.955 9 D HN 0.014 nan 8.370 nan 0.000 0.465 10 L N 1.341 122.632 121.223 0.114 0.000 2.017 10 L HA -0.140 4.201 4.340 0.001 0.000 0.208 10 L C 2.433 179.371 176.870 0.113 0.000 1.073 10 L CA 1.252 56.164 54.840 0.120 0.000 0.745 10 L CB -1.160 40.987 42.059 0.148 0.000 0.894 10 L HN 0.094 nan 8.230 nan 0.000 0.432 11 L N -0.535 120.773 121.223 0.141 0.000 2.046 11 L HA -0.265 4.076 4.340 0.001 0.000 0.208 11 L C 2.625 179.558 176.870 0.105 0.000 1.077 11 L CA 1.456 56.377 54.840 0.135 0.000 0.747 11 L CB -0.506 41.657 42.059 0.173 0.000 0.896 11 L HN 0.309 nan 8.230 nan 0.000 0.432 12 K N 0.449 120.902 120.400 0.089 0.000 2.057 12 K HA -0.199 4.121 4.320 0.001 0.000 0.206 12 K C 1.915 178.536 176.600 0.035 0.000 1.050 12 K CA 1.477 57.800 56.287 0.059 0.000 0.935 12 K CB 0.062 32.595 32.500 0.056 0.000 0.715 12 K HN 0.329 nan 8.250 nan 0.000 0.439 13 E N 0.511 120.732 120.200 0.034 0.000 2.077 13 E HA -0.186 4.164 4.350 0.001 0.000 0.193 13 E C 2.048 178.606 176.600 -0.069 0.000 0.989 13 E CA 1.406 57.811 56.400 0.010 0.000 0.800 13 E CB -0.088 29.639 29.700 0.046 0.000 0.746 13 E HN 0.342 nan 8.360 nan 0.000 0.452 14 I N 0.780 121.292 120.570 -0.097 0.000 2.226 14 I HA -0.181 3.989 4.170 0.001 0.000 0.245 14 I C 2.533 178.564 176.117 -0.145 0.000 1.100 14 I CA 1.147 62.281 61.300 -0.276 0.000 1.374 14 I CB -0.498 37.383 38.000 -0.198 0.000 1.057 14 I HN 0.178 nan 8.210 nan 0.000 0.413 15 G N 0.666 109.493 108.800 0.044 0.000 2.418 15 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 15 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 15 G C 1.474 176.390 174.900 0.027 0.000 1.158 15 G CA 0.594 45.772 45.100 0.129 0.000 0.771 15 G HN 0.312 nan 8.290 nan 0.000 0.545 16 N N 0.404 119.096 118.700 -0.014 0.000 2.188 16 N HA -0.069 4.671 4.740 0.001 0.000 0.184 16 N C 2.167 177.654 175.510 -0.039 0.000 1.018 16 N CA 0.708 53.745 53.050 -0.021 0.000 0.858 16 N CB -0.047 38.433 38.487 -0.012 0.000 0.989 16 N HN 0.155 nan 8.380 nan 0.000 0.426 17 I N 0.826 121.339 120.570 -0.095 0.000 2.179 17 I HA -0.124 4.047 4.170 0.001 0.000 0.242 17 I C 2.527 178.591 176.117 -0.088 0.000 1.088 17 I CA 1.066 62.295 61.300 -0.118 0.000 1.357 17 I CB -1.760 36.056 38.000 -0.307 0.000 1.051 17 I HN 0.068 nan 8.210 nan 0.000 0.409 18 G N 0.524 109.264 108.800 -0.100 0.000 2.422 18 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 18 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 18 G C 1.837 176.741 174.900 0.007 0.000 1.146 18 G CA 0.935 46.015 45.100 -0.034 0.000 0.769 18 G HN 0.494 nan 8.290 nan 0.000 0.547 19 A N 0.811 123.635 122.820 0.007 0.000 1.930 19 A HA 0.202 4.523 4.320 0.001 0.000 0.217 19 A C 2.666 180.249 177.584 -0.001 0.000 1.175 19 A CA 1.929 53.965 52.037 -0.000 0.000 0.627 19 A CB -0.875 18.117 19.000 -0.013 0.000 0.815 19 A HN 0.478 nan 8.150 nan 0.000 0.443 20 G N -0.064 108.735 108.800 -0.002 0.000 2.422 20 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 20 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 20 G C 1.408 176.317 174.900 0.014 0.000 1.146 20 G CA 1.076 46.181 45.100 0.007 0.000 0.769 20 G HN 0.706 nan 8.290 nan 0.000 0.547 21 N N 0.697 119.403 118.700 0.010 0.000 2.188 21 N HA 0.022 4.762 4.740 0.001 0.000 0.184 21 N C 2.504 178.020 175.510 0.011 0.000 1.018 21 N CA 0.722 53.779 53.050 0.012 0.000 0.858 21 N CB -0.108 38.383 38.487 0.007 0.000 0.989 21 N HN 0.349 nan 8.380 nan 0.000 0.426 22 A N 1.181 124.007 122.820 0.008 0.000 1.930 22 A HA 0.048 4.369 4.320 0.001 0.000 0.217 22 A C 2.322 179.915 177.584 0.014 0.000 1.175 22 A CA 1.479 53.520 52.037 0.007 0.000 0.627 22 A CB -0.742 18.260 19.000 0.003 0.000 0.815 22 A HN 0.324 nan 8.150 nan 0.000 0.443 23 A N -0.749 122.081 122.820 0.016 0.000 1.908 23 A HA -0.113 4.207 4.320 0.001 0.000 0.218 23 A C 2.308 179.921 177.584 0.049 0.000 1.181 23 A CA 2.373 54.424 52.037 0.023 0.000 0.627 23 A CB -1.312 17.698 19.000 0.016 0.000 0.818 23 A HN 0.428 nan 8.150 nan 0.000 0.445 24 T N 0.299 114.890 114.554 0.060 0.000 2.708 24 T HA -0.031 4.319 4.350 0.001 0.000 0.266 24 T C 2.233 177.031 174.700 0.163 0.000 1.037 24 T CA 1.680 63.848 62.100 0.112 0.000 1.146 24 T CB -0.482 68.444 68.868 0.096 0.000 0.865 24 T HN 0.608 nan 8.240 nan 0.000 0.435 25 A N 1.045 123.908 122.820 0.072 0.000 1.902 25 A HA 0.004 4.325 4.320 0.001 0.000 0.217 25 A C 2.283 179.919 177.584 0.086 0.000 1.181 25 A CA 1.192 53.249 52.037 0.034 0.000 0.623 25 A CB -0.749 18.240 19.000 -0.019 0.000 0.818 25 A HN 0.532 nan 8.150 nan 0.000 0.443 26 I N -0.366 120.243 120.570 0.065 0.000 2.394 26 I HA -0.178 3.992 4.170 0.001 0.000 0.251 26 I C 2.568 178.733 176.117 0.079 0.000 1.136 26 I CA 1.072 62.405 61.300 0.056 0.000 1.425 26 I CB -0.215 37.800 38.000 0.026 0.000 1.079 26 I HN 0.211 nan 8.210 nan 0.000 0.425 27 S N 0.038 115.795 115.700 0.096 0.000 2.359 27 S HA -0.214 4.256 4.470 0.001 0.000 0.224 27 S C 1.966 176.613 174.600 0.078 0.000 1.035 27 S CA 1.476 59.718 58.200 0.070 0.000 1.018 27 S CB -0.396 62.839 63.200 0.059 0.000 0.876 27 S HN 0.364 nan 8.310 nan 0.000 0.448 28 Y N 1.240 121.542 120.300 0.003 0.000 2.145 28 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 28 Y C 2.599 178.504 175.900 0.008 0.000 1.145 28 Y CA 1.781 59.883 58.100 0.005 0.000 1.148 28 Y CB -0.316 38.147 38.460 0.004 0.000 0.981 28 Y HN 0.208 nan 8.280 nan 0.000 0.507 29 M N 0.243 119.956 119.600 0.188 0.000 2.080 29 M HA -0.200 4.281 4.480 0.001 0.000 0.260 29 M C 1.754 178.100 176.300 0.076 0.000 1.068 29 M CA 2.162 57.525 55.300 0.106 0.000 1.109 29 M CB -0.300 32.339 32.600 0.064 0.000 1.342 29 M HN 0.419 nan 8.290 nan 0.000 0.405 30 I N -3.152 117.453 120.570 0.059 0.000 3.956 30 I HA 0.161 4.332 4.170 0.001 0.000 0.333 30 I C -0.359 175.773 176.117 0.025 0.000 1.302 30 I CA -0.161 61.165 61.300 0.042 0.000 1.122 30 I CB -0.276 37.743 38.000 0.032 0.000 1.013 30 I HN 0.307 nan 8.210 nan 0.000 0.405 31 N N 2.956 121.665 118.700 0.014 0.000 2.727 31 N HA -0.165 4.576 4.740 0.001 0.000 0.251 31 N C -0.754 174.744 175.510 -0.021 0.000 1.040 31 N CA 1.030 54.070 53.050 -0.017 0.000 0.712 31 N CB -0.977 37.505 38.487 -0.009 0.000 0.912 31 N HN 0.685 nan 8.380 nan 0.000 0.545 32 K N -0.100 120.288 120.400 -0.019 0.000 2.556 32 K HA 0.289 4.610 4.320 0.001 0.000 0.274 32 K C -0.368 176.222 176.600 -0.017 0.000 0.966 32 K CA -0.732 55.545 56.287 -0.016 0.000 0.865 32 K CB 2.232 34.729 32.500 -0.005 0.000 1.444 32 K HN -0.041 nan 8.250 nan 0.000 0.433 33 K N 2.373 122.763 120.400 -0.017 0.000 2.292 33 K HA 0.217 4.537 4.320 0.001 0.000 0.290 33 K C -1.140 175.458 176.600 -0.004 0.000 1.083 33 K CA -0.207 56.072 56.287 -0.012 0.000 0.918 33 K CB 0.820 33.312 32.500 -0.013 0.000 1.089 33 K HN 0.348 nan 8.250 nan 0.000 0.473 34 V N 4.318 124.234 119.914 0.003 0.000 2.555 34 V HA 0.387 4.508 4.120 0.001 0.000 0.302 34 V C -1.254 174.844 176.094 0.006 0.000 1.038 34 V CA -0.552 61.750 62.300 0.004 0.000 0.887 34 V CB 1.818 33.645 31.823 0.007 0.000 0.991 34 V HN 0.808 nan 8.190 nan 0.000 0.434 35 E N 6.208 126.408 120.200 -0.000 0.000 2.210 35 E HA 0.593 4.944 4.350 0.001 0.000 0.266 35 E C -1.326 175.268 176.600 -0.009 0.000 0.883 35 E CA -0.537 55.863 56.400 -0.001 0.000 0.761 35 E CB 2.648 32.347 29.700 -0.001 0.000 1.156 35 E HN 0.623 nan 8.360 nan 0.000 0.412 36 I N 2.210 122.774 120.570 -0.010 0.000 2.466 36 I HA 0.306 4.477 4.170 0.001 0.000 0.289 36 I C -0.312 175.792 176.117 -0.021 0.000 1.026 36 I CA -0.579 60.708 61.300 -0.021 0.000 1.078 36 I CB 1.768 39.753 38.000 -0.024 0.000 1.249 36 I HN 0.471 nan 8.210 nan 0.000 0.429 37 S N 4.771 120.454 115.700 -0.028 0.000 2.599 37 S HA 0.753 5.224 4.470 0.001 0.000 0.294 37 S C -0.870 173.710 174.600 -0.034 0.000 1.094 37 S CA -0.763 57.423 58.200 -0.023 0.000 0.931 37 S CB 2.360 65.551 63.200 -0.014 0.000 1.093 37 S HN 0.251 nan 8.310 nan 0.000 0.488 38 V N 3.389 123.287 119.914 -0.026 0.000 2.284 38 V HA 0.354 4.474 4.120 0.001 0.000 0.274 38 V C -1.335 174.753 176.094 -0.010 0.000 1.023 38 V CA -1.699 60.582 62.300 -0.032 0.000 0.808 38 V CB 0.973 32.776 31.823 -0.034 0.000 1.035 38 V HN 0.850 nan 8.190 nan 0.000 0.445 39 P HA -0.141 nan 4.420 nan 0.000 0.216 39 P C 0.124 177.440 177.300 0.025 0.000 1.153 39 P CA 1.503 64.610 63.100 0.012 0.000 0.858 39 P CB 0.372 32.081 31.700 0.015 0.000 0.789 40 N N -3.289 115.430 118.700 0.032 0.000 3.227 40 N HA 0.381 5.122 4.740 0.001 0.000 0.241 40 N C -1.848 173.698 175.510 0.059 0.000 1.480 40 N CA -0.976 52.103 53.050 0.049 0.000 0.886 40 N CB 1.083 39.606 38.487 0.060 0.000 1.406 40 N HN -0.301 nan 8.380 nan 0.000 0.514 41 V N -0.490 119.472 119.914 0.080 0.000 2.823 41 V HA 0.696 4.816 4.120 0.001 0.000 0.312 41 V C -0.804 175.371 176.094 0.136 0.000 1.072 41 V CA -0.602 61.760 62.300 0.102 0.000 0.937 41 V CB 1.548 33.433 31.823 0.103 0.000 1.013 41 V HN 0.957 nan 8.190 nan 0.000 0.430 42 E N 3.422 123.730 120.200 0.181 0.000 2.356 42 E HA 0.570 4.920 4.350 0.001 0.000 0.275 42 E C -1.875 174.836 176.600 0.185 0.000 0.904 42 E CA -0.934 55.567 56.400 0.168 0.000 0.757 42 E CB 2.479 32.273 29.700 0.158 0.000 1.232 42 E HN 0.355 nan 8.360 nan 0.000 0.442 43 I N 2.851 123.509 120.570 0.147 0.000 2.307 43 I HA 0.385 4.555 4.170 0.001 0.000 0.289 43 I C -0.322 175.851 176.117 0.095 0.000 1.021 43 I CA -0.936 60.456 61.300 0.153 0.000 1.224 43 I CB 0.691 38.795 38.000 0.174 0.000 1.376 43 I HN 0.488 nan 8.210 nan 0.000 0.470 44 V N 9.096 129.057 119.914 0.079 0.000 2.925 44 V HA 0.660 4.780 4.120 0.001 0.000 0.311 44 V C -2.379 173.729 176.094 0.022 0.000 1.104 44 V CA -2.112 60.194 62.300 0.010 0.000 0.954 44 V CB 3.107 34.870 31.823 -0.099 0.000 1.022 44 V HN 0.488 nan 8.190 nan 0.000 0.427 45 P HA 0.113 nan 4.420 nan 0.000 0.268 45 P C 0.804 178.119 177.300 0.024 0.000 1.205 45 P CA 0.120 63.240 63.100 0.033 0.000 0.771 45 P CB 0.983 32.700 31.700 0.029 0.000 0.858 46 I N 3.579 124.187 120.570 0.062 0.000 2.335 46 I HA -0.272 3.898 4.170 0.001 0.000 0.251 46 I C 1.913 178.076 176.117 0.077 0.000 1.129 46 I CA 2.113 63.472 61.300 0.098 0.000 1.402 46 I CB -0.745 37.333 38.000 0.130 0.000 1.069 46 I HN 0.358 nan 8.210 nan 0.000 0.424 47 S N -0.866 114.872 115.700 0.062 0.000 2.603 47 S HA 0.001 4.471 4.470 0.001 0.000 0.229 47 S C 1.586 176.225 174.600 0.064 0.000 0.972 47 S CA 0.351 58.589 58.200 0.063 0.000 0.935 47 S CB -0.441 62.805 63.200 0.076 0.000 0.769 47 S HN 0.533 nan 8.310 nan 0.000 0.536 48 K N 0.403 120.817 120.400 0.022 0.000 2.402 48 K HA 0.293 4.614 4.320 0.001 0.000 0.204 48 K C 1.131 177.657 176.600 -0.123 0.000 1.056 48 K CA 0.128 56.482 56.287 0.110 0.000 1.069 48 K CB 0.479 33.029 32.500 0.084 0.000 0.888 48 K HN 0.202 nan 8.250 nan 0.000 0.546 49 V N 1.670 121.364 119.914 -0.366 0.000 2.407 49 V HA -0.247 3.873 4.120 0.001 0.000 0.248 49 V C 2.134 177.725 176.094 -0.838 0.000 1.055 49 V CA 1.426 63.291 62.300 -0.725 0.000 1.049 49 V CB -0.361 30.925 31.823 -0.894 0.000 0.662 49 V HN 0.275 nan 8.190 nan 0.000 0.455 50 I N 0.028 120.106 120.570 -0.821 0.000 2.315 50 I HA -0.234 3.937 4.170 0.001 0.000 0.251 50 I C 1.907 177.607 176.117 -0.694 0.000 1.125 50 I CA 1.706 62.544 61.300 -0.770 0.000 1.392 50 I CB -0.460 37.128 38.000 -0.686 0.000 1.065 50 I HN 0.277 nan 8.210 nan 0.000 0.424 51 F N -0.303 119.476 119.950 -0.286 0.000 2.661 51 F HA 0.028 4.555 4.527 0.001 0.000 0.298 51 F C 2.144 177.802 175.800 -0.237 0.000 1.137 51 F CA 0.550 58.422 58.000 -0.214 0.000 1.454 51 F CB -0.458 38.439 39.000 -0.172 0.000 1.103 51 F HN 0.039 nan 8.300 nan 0.000 0.577 52 I N -0.369 120.051 120.570 -0.251 0.000 2.716 52 I HA -0.019 4.151 4.170 0.001 0.000 0.259 52 I C 1.590 177.554 176.117 -0.253 0.000 1.172 52 I CA -0.145 60.983 61.300 -0.286 0.000 1.478 52 I CB -0.514 37.163 38.000 -0.539 0.000 1.104 52 I HN -0.033 nan 8.210 nan 0.000 0.439 53 A N 1.203 123.845 122.820 -0.297 0.000 2.498 53 A HA 0.032 4.352 4.320 0.001 0.000 0.239 53 A C 1.258 178.799 177.584 -0.072 0.000 1.068 53 A CA 0.023 51.945 52.037 -0.192 0.000 0.766 53 A CB 0.231 19.121 19.000 -0.184 0.000 1.003 53 A HN 0.238 nan 8.150 nan 0.000 0.497 54 K N 0.055 120.457 120.400 0.003 0.000 2.148 54 K HA -0.073 4.247 4.320 0.001 0.000 0.204 54 K C -0.264 176.344 176.600 0.014 0.000 1.050 54 K CA 1.319 57.621 56.287 0.025 0.000 0.942 54 K CB 0.163 32.698 32.500 0.057 0.000 0.724 54 K HN 0.756 nan 8.250 nan 0.000 0.446 55 D N -0.573 119.831 120.400 0.007 0.000 2.479 55 D HA 0.100 4.740 4.640 0.001 0.000 0.246 55 D C -2.155 174.136 176.300 -0.016 0.000 1.336 55 D CA -2.185 51.817 54.000 0.003 0.000 0.967 55 D CB 1.719 42.530 40.800 0.019 0.000 1.275 55 D HN -0.187 nan 8.370 nan 0.000 0.577 56 P HA -0.041 nan 4.420 nan 0.000 0.230 56 P C 0.334 177.615 177.300 -0.030 0.000 1.158 56 P CA 0.724 63.781 63.100 -0.072 0.000 0.769 56 P CB 0.555 32.186 31.700 -0.116 0.000 0.807 57 E N -0.290 119.903 120.200 -0.010 0.000 2.481 57 E HA 0.053 4.404 4.350 0.001 0.000 0.198 57 E C 0.579 177.187 176.600 0.013 0.000 1.027 57 E CA -0.256 56.145 56.400 0.001 0.000 0.900 57 E CB 0.213 29.915 29.700 0.002 0.000 0.993 57 E HN 0.401 nan 8.360 nan 0.000 0.482 58 E N 1.829 122.041 120.200 0.020 0.000 2.384 58 E HA -0.001 4.349 4.350 0.001 0.000 0.266 58 E C -0.275 176.346 176.600 0.035 0.000 1.012 58 E CA -0.346 56.072 56.400 0.030 0.000 0.901 58 E CB 0.556 30.282 29.700 0.043 0.000 0.967 58 E HN -0.030 nan 8.360 nan 0.000 0.435 59 I N 6.108 126.696 120.570 0.030 0.000 2.471 59 I HA 0.060 4.231 4.170 0.001 0.000 0.286 59 I C 0.522 176.661 176.117 0.036 0.000 1.079 59 I CA 0.042 61.358 61.300 0.027 0.000 1.398 59 I CB 0.117 38.129 38.000 0.019 0.000 1.403 59 I HN 0.358 nan 8.210 nan 0.000 0.530 60 V N 5.631 125.569 119.914 0.040 0.000 3.158 60 V HA 0.695 4.816 4.120 0.001 0.000 0.311 60 V C -0.491 175.622 176.094 0.032 0.000 1.181 60 V CA -0.803 61.527 62.300 0.050 0.000 1.054 60 V CB 2.229 34.105 31.823 0.088 0.000 1.085 60 V HN 0.279 nan 8.190 nan 0.000 0.446 61 V N 1.206 121.139 119.914 0.032 0.000 2.398 61 V HA 0.822 4.942 4.120 0.001 0.000 0.286 61 V C 0.734 176.835 176.094 0.012 0.000 1.026 61 V CA 0.528 62.835 62.300 0.013 0.000 0.868 61 V CB 1.120 32.948 31.823 0.008 0.000 0.982 61 V HN 1.320 nan 8.190 nan 0.000 0.443 62 G N 3.411 112.204 108.800 -0.012 0.000 2.530 62 G HA2 0.628 4.589 3.960 0.001 0.000 0.316 62 G HA3 0.628 4.589 3.960 0.001 0.000 0.316 62 G C -1.370 173.508 174.900 -0.036 0.000 1.298 62 G CA -0.449 44.635 45.100 -0.028 0.000 0.948 62 G HN 0.536 nan 8.290 nan 0.000 0.486 63 V N 2.417 122.312 119.914 -0.033 0.000 2.409 63 V HA 0.438 4.558 4.120 0.001 0.000 0.290 63 V C 0.008 176.079 176.094 -0.038 0.000 1.017 63 V CA -0.941 61.338 62.300 -0.035 0.000 0.841 63 V CB 1.474 33.279 31.823 -0.029 0.000 1.003 63 V HN 0.760 nan 8.190 nan 0.000 0.426 64 K N 5.406 125.780 120.400 -0.044 0.000 2.185 64 K HA 0.690 5.010 4.320 0.001 0.000 0.269 64 K C -0.798 175.781 176.600 -0.035 0.000 0.987 64 K CA -0.663 55.598 56.287 -0.044 0.000 0.865 64 K CB 1.498 33.963 32.500 -0.058 0.000 1.090 64 K HN 0.731 nan 8.250 nan 0.000 0.450 65 M N 7.680 127.264 119.600 -0.027 0.000 2.018 65 M HA 0.368 4.848 4.480 0.001 0.000 0.311 65 M C -2.453 173.831 176.300 -0.027 0.000 0.928 65 M CA -2.111 53.176 55.300 -0.023 0.000 0.911 65 M CB 1.541 34.134 32.600 -0.011 0.000 1.447 65 M HN 0.355 nan 8.290 nan 0.000 0.407 66 P HA 0.186 nan 4.420 nan 0.000 0.271 66 P C -1.053 176.215 177.300 -0.053 0.000 1.218 66 P CA -0.213 62.860 63.100 -0.046 0.000 0.780 66 P CB 0.967 32.639 31.700 -0.045 0.000 0.901 67 V N -0.897 118.972 119.914 -0.075 0.000 2.823 67 V HA 0.901 5.022 4.120 0.001 0.000 0.312 67 V C -0.481 175.533 176.094 -0.133 0.000 1.072 67 V CA -0.512 61.731 62.300 -0.094 0.000 0.937 67 V CB 1.853 33.615 31.823 -0.100 0.000 1.013 67 V HN 0.653 nan 8.190 nan 0.000 0.430 68 T N 1.324 115.802 114.554 -0.126 0.000 2.843 68 T HA 0.880 5.230 4.350 0.001 0.000 0.302 68 T C 0.133 174.758 174.700 -0.125 0.000 1.232 68 T CA 0.979 62.996 62.100 -0.139 0.000 1.009 68 T CB 1.283 70.097 68.868 -0.090 0.000 1.254 68 T HN 2.619 nan 8.240 nan 0.000 0.504 69 G N 2.405 111.135 108.800 -0.117 0.000 2.659 69 G HA2 -0.130 3.831 3.960 0.001 0.000 0.214 69 G HA3 -0.130 3.831 3.960 0.001 0.000 0.214 69 G C 0.056 174.914 174.900 -0.071 0.000 1.191 69 G CA 0.527 45.587 45.100 -0.067 0.000 1.141 69 G HN 0.638 nan 8.290 nan 0.000 0.581 70 D N 0.593 120.966 120.400 -0.044 0.000 2.264 70 D HA 0.122 4.763 4.640 0.001 0.000 0.208 70 D C 1.049 177.222 176.300 -0.212 0.000 0.966 70 D CA 1.157 55.148 54.000 -0.015 0.000 0.864 70 D CB 0.197 41.085 40.800 0.147 0.000 0.933 70 D HN 0.289 nan 8.370 nan 0.000 0.499 71 I N 1.182 121.515 120.570 -0.395 0.000 2.498 71 I HA 0.223 4.394 4.170 0.001 0.000 0.290 71 I C -0.137 175.552 176.117 -0.714 0.000 1.032 71 I CA -0.656 60.264 61.300 -0.633 0.000 1.073 71 I CB 2.112 39.800 38.000 -0.519 0.000 1.251 71 I HN -0.285 nan 8.210 nan 0.000 0.426 72 E N 3.763 123.223 120.200 -1.233 0.000 2.199 72 E HA 0.786 5.136 4.350 0.001 0.000 0.269 72 E C 0.204 176.527 176.600 -0.462 0.000 0.899 72 E CA -0.403 55.552 56.400 -0.743 0.000 0.772 72 E CB 2.929 32.200 29.700 -0.715 0.000 1.155 72 E HN 0.912 nan 8.360 nan 0.000 0.408 73 G N 1.314 109.971 108.800 -0.240 0.000 2.366 73 G HA2 0.208 4.168 3.960 0.001 0.000 0.190 73 G HA3 0.208 4.168 3.960 0.001 0.000 0.190 73 G C -1.087 173.762 174.900 -0.085 0.000 1.299 73 G CA 0.018 45.043 45.100 -0.125 0.000 1.056 73 G HN 0.842 nan 8.290 nan 0.000 0.468 74 S N -1.900 113.771 115.700 -0.049 0.000 2.567 74 S HA 0.722 5.193 4.470 0.001 0.000 0.270 74 S C -1.522 173.077 174.600 -0.002 0.000 1.152 74 S CA -0.273 57.909 58.200 -0.030 0.000 0.835 74 S CB 1.770 64.951 63.200 -0.033 0.000 1.115 74 S HN 1.588 nan 8.310 nan 0.000 0.459 75 V N 1.891 121.809 119.914 0.006 0.000 2.448 75 V HA 0.711 4.831 4.120 0.001 0.000 0.295 75 V C -0.915 175.173 176.094 -0.009 0.000 1.025 75 V CA -0.594 61.715 62.300 0.017 0.000 0.859 75 V CB 1.245 33.110 31.823 0.070 0.000 0.988 75 V HN 0.895 nan 8.190 nan 0.000 0.431 76 L N 5.763 126.976 121.223 -0.016 0.000 2.362 76 L HA 0.643 4.983 4.340 0.001 0.000 0.275 76 L C -1.018 175.846 176.870 -0.011 0.000 0.998 76 L CA -0.156 54.674 54.840 -0.017 0.000 0.820 76 L CB 1.559 43.608 42.059 -0.018 0.000 1.270 76 L HN 0.616 nan 8.230 nan 0.000 0.415 77 L N 5.781 126.996 121.223 -0.013 0.000 2.307 77 L HA 0.566 4.906 4.340 0.001 0.000 0.284 77 L C -1.280 175.611 176.870 0.035 0.000 1.023 77 L CA -0.600 54.236 54.840 -0.006 0.000 0.810 77 L CB 1.590 43.634 42.059 -0.025 0.000 1.231 77 L HN 0.562 nan 8.230 nan 0.000 0.423 78 I N 5.802 126.428 120.570 0.094 0.000 2.418 78 I HA 0.386 4.556 4.170 0.001 0.000 0.287 78 I C -0.331 175.858 176.117 0.121 0.000 1.008 78 I CA -0.373 61.019 61.300 0.154 0.000 1.104 78 I CB 1.831 40.027 38.000 0.327 0.000 1.264 78 I HN 0.660 nan 8.210 nan 0.000 0.438 79 M N 4.782 124.426 119.600 0.073 0.000 2.181 79 M HA 0.457 4.937 4.480 0.001 0.000 0.323 79 M C 0.566 176.900 176.300 0.057 0.000 1.004 79 M CA -0.388 54.932 55.300 0.034 0.000 0.941 79 M CB 2.300 34.901 32.600 0.002 0.000 1.579 79 M HN 0.669 nan 8.290 nan 0.000 0.427 80 G N 1.359 110.196 108.800 0.062 0.000 2.621 80 G HA2 0.239 4.199 3.960 0.001 0.000 0.271 80 G HA3 0.239 4.199 3.960 0.001 0.000 0.271 80 G C 0.678 175.602 174.900 0.040 0.000 1.236 80 G CA -0.397 44.746 45.100 0.072 0.000 0.958 80 G HN 0.716 nan 8.290 nan 0.000 0.512 81 T N 0.187 114.765 114.554 0.041 0.000 2.635 81 T HA -0.190 4.161 4.350 0.001 0.000 0.267 81 T C 2.640 177.352 174.700 0.020 0.000 1.040 81 T CA 2.204 64.320 62.100 0.028 0.000 1.156 81 T CB -0.570 68.315 68.868 0.028 0.000 0.863 81 T HN 0.480 nan 8.240 nan 0.000 0.430 82 T N 1.854 116.419 114.554 0.018 0.000 2.684 82 T HA -0.096 4.254 4.350 0.001 0.000 0.267 82 T C 2.207 176.908 174.700 0.001 0.000 1.036 82 T CA 1.199 63.304 62.100 0.010 0.000 1.148 82 T CB -0.647 68.226 68.868 0.008 0.000 0.863 82 T HN 0.155 nan 8.240 nan 0.000 0.436 83 V N 1.196 121.107 119.914 -0.006 0.000 2.295 83 V HA -0.162 3.959 4.120 0.001 0.000 0.246 83 V C 2.690 178.780 176.094 -0.006 0.000 1.049 83 V CA 1.414 63.704 62.300 -0.016 0.000 1.024 83 V CB -0.778 31.024 31.823 -0.035 0.000 0.648 83 V HN 0.309 nan 8.190 nan 0.000 0.447 84 V N -0.242 119.673 119.914 0.002 0.000 2.287 84 V HA -0.306 3.815 4.120 0.001 0.000 0.248 84 V C 2.439 178.539 176.094 0.011 0.000 1.053 84 V CA 2.206 64.510 62.300 0.006 0.000 1.027 84 V CB -0.746 31.084 31.823 0.011 0.000 0.646 84 V HN 0.535 nan 8.190 nan 0.000 0.447 85 K N -0.195 120.212 120.400 0.012 0.000 2.097 85 K HA -0.229 4.091 4.320 0.001 0.000 0.206 85 K C 2.266 178.873 176.600 0.012 0.000 1.049 85 K CA 1.444 57.739 56.287 0.014 0.000 0.933 85 K CB -0.194 32.314 32.500 0.013 0.000 0.717 85 K HN 0.191 nan 8.250 nan 0.000 0.442 86 K N 1.497 121.901 120.400 0.007 0.000 2.025 86 K HA -0.024 4.296 4.320 0.001 0.000 0.207 86 K C 1.785 178.390 176.600 0.009 0.000 1.049 86 K CA 1.141 57.432 56.287 0.006 0.000 0.933 86 K CB -0.224 32.276 32.500 -0.000 0.000 0.714 86 K HN 0.048 nan 8.250 nan 0.000 0.438 87 I N 0.429 121.003 120.570 0.007 0.000 2.163 87 I HA -0.304 3.867 4.170 0.001 0.000 0.243 87 I C 2.032 178.164 176.117 0.025 0.000 1.085 87 I CA 1.214 62.521 61.300 0.012 0.000 1.347 87 I CB -0.244 37.759 38.000 0.005 0.000 1.044 87 I HN 0.123 nan 8.210 nan 0.000 0.408 88 L N 0.202 121.442 121.223 0.028 0.000 2.141 88 L HA -0.203 4.137 4.340 0.001 0.000 0.209 88 L C 2.573 179.468 176.870 0.043 0.000 1.094 88 L CA 1.244 56.111 54.840 0.045 0.000 0.763 88 L CB -0.557 41.528 42.059 0.044 0.000 0.908 88 L HN 0.328 nan 8.230 nan 0.000 0.437 89 E N 0.991 121.207 120.200 0.028 0.000 2.051 89 E HA -0.224 4.126 4.350 0.001 0.000 0.192 89 E C 2.306 178.920 176.600 0.022 0.000 0.991 89 E CA 1.252 57.665 56.400 0.022 0.000 0.799 89 E CB 0.005 29.713 29.700 0.014 0.000 0.748 89 E HN 0.451 nan 8.360 nan 0.000 0.449 90 I N 0.559 121.142 120.570 0.022 0.000 2.252 90 I HA -0.227 3.943 4.170 0.001 0.000 0.245 90 I C 2.482 178.619 176.117 0.034 0.000 1.102 90 I CA 0.461 61.774 61.300 0.022 0.000 1.385 90 I CB -0.132 37.878 38.000 0.018 0.000 1.064 90 I HN 0.250 nan 8.210 nan 0.000 0.414 91 L N 0.509 121.762 121.223 0.050 0.000 2.068 91 L HA -0.132 4.208 4.340 0.001 0.000 0.204 91 L C 2.493 179.418 176.870 0.093 0.000 1.076 91 L CA 2.337 57.226 54.840 0.081 0.000 0.753 91 L CB -0.598 41.523 42.059 0.103 0.000 0.910 91 L HN 0.365 nan 8.230 nan 0.000 0.439 92 T N -4.509 110.094 114.554 0.082 0.000 3.040 92 T HA 0.347 4.698 4.350 0.001 0.000 0.250 92 T C 1.428 176.133 174.700 0.009 0.000 1.058 92 T CA 0.354 62.482 62.100 0.048 0.000 0.988 92 T CB 0.227 69.135 68.868 0.067 0.000 0.993 92 T HN 0.609 nan 8.240 nan 0.000 0.519 93 G N 1.368 110.178 108.800 0.016 0.000 2.179 93 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 93 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 93 G C 0.063 174.966 174.900 0.004 0.000 0.977 93 G CA 0.167 45.269 45.100 0.004 0.000 0.641 93 G HN 0.842 nan 8.290 nan 0.000 0.533 94 R N -0.037 120.469 120.500 0.010 0.000 2.564 94 R HA 0.644 4.984 4.340 0.001 0.000 0.284 94 R C -0.508 175.803 176.300 0.017 0.000 1.031 94 R CA -0.016 56.090 56.100 0.010 0.000 0.904 94 R CB 1.321 31.623 30.300 0.004 0.000 1.199 94 R HN 0.706 nan 8.270 nan 0.000 0.443 95 A N 6.092 128.921 122.820 0.014 0.000 2.276 95 A HA 0.476 4.796 4.320 0.001 0.000 0.300 95 A C -2.125 175.468 177.584 0.016 0.000 1.235 95 A CA -1.491 50.556 52.037 0.017 0.000 0.867 95 A CB 0.395 19.403 19.000 0.013 0.000 1.137 95 A HN 0.534 nan 8.150 nan 0.000 0.527 96 P HA 0.105 nan 4.420 nan 0.000 0.269 96 P C -0.396 176.912 177.300 0.014 0.000 1.215 96 P CA -0.157 62.954 63.100 0.017 0.000 0.780 96 P CB 0.968 32.681 31.700 0.022 0.000 0.898 97 D N 0.120 120.528 120.400 0.012 0.000 2.149 97 D HA -0.050 4.591 4.640 0.001 0.000 0.201 97 D C 0.874 177.181 176.300 0.012 0.000 0.972 97 D CA 1.351 55.358 54.000 0.011 0.000 0.835 97 D CB 0.146 40.952 40.800 0.009 0.000 0.966 97 D HN 0.581 nan 8.370 nan 0.000 0.476 98 N N -0.382 118.325 118.700 0.013 0.000 2.405 98 N HA 0.171 4.912 4.740 0.001 0.000 0.285 98 N C 0.141 175.660 175.510 0.014 0.000 1.262 98 N CA -0.542 52.515 53.050 0.013 0.000 0.773 98 N CB 1.924 40.418 38.487 0.011 0.000 1.490 98 N HN -0.126 nan 8.380 nan 0.000 0.486 99 L N 0.670 121.902 121.223 0.014 0.000 2.607 99 L HA 0.211 4.552 4.340 0.001 0.000 0.228 99 L C 1.777 178.654 176.870 0.012 0.000 1.123 99 L CA 0.005 54.854 54.840 0.015 0.000 0.890 99 L CB -0.157 41.911 42.059 0.015 0.000 1.103 99 L HN 0.458 nan 8.230 nan 0.000 0.468 100 L N -0.525 120.705 121.223 0.011 0.000 2.217 100 L HA -0.063 4.278 4.340 0.001 0.000 0.211 100 L C 1.043 177.919 176.870 0.009 0.000 1.107 100 L CA 1.175 56.020 54.840 0.009 0.000 0.783 100 L CB -0.187 41.876 42.059 0.008 0.000 0.919 100 L HN 0.360 nan 8.230 nan 0.000 0.442 101 N N 0.218 118.924 118.700 0.011 0.000 2.642 101 N HA 0.275 5.015 4.740 0.001 0.000 0.308 101 N C -0.588 174.932 175.510 0.018 0.000 1.914 101 N CA -0.214 52.844 53.050 0.013 0.000 0.893 101 N CB 0.784 39.277 38.487 0.011 0.000 1.322 101 N HN 0.116 nan 8.380 nan 0.000 0.490 102 L N 1.471 122.706 121.223 0.020 0.000 2.490 102 L HA 0.034 4.374 4.340 0.001 0.000 0.274 102 L C 0.738 177.630 176.870 0.036 0.000 1.201 102 L CA -0.203 54.654 54.840 0.028 0.000 0.869 102 L CB 0.155 42.229 42.059 0.025 0.000 1.123 102 L HN 0.358 nan 8.230 nan 0.000 0.484 103 D N 1.543 121.974 120.400 0.052 0.000 2.363 103 D HA -0.038 4.603 4.640 0.001 0.000 0.240 103 D C 0.703 177.049 176.300 0.077 0.000 1.236 103 D CA -0.312 53.726 54.000 0.064 0.000 0.927 103 D CB 0.601 41.447 40.800 0.077 0.000 1.150 103 D HN 0.516 nan 8.370 nan 0.000 0.458 104 E N -0.726 119.522 120.200 0.080 0.000 2.110 104 E HA -0.167 4.183 4.350 0.001 0.000 0.193 104 E C 1.652 178.303 176.600 0.086 0.000 0.988 104 E CA 0.692 57.132 56.400 0.068 0.000 0.804 104 E CB -0.266 29.471 29.700 0.062 0.000 0.745 104 E HN 0.526 nan 8.360 nan 0.000 0.458 105 F N 1.423 121.373 119.950 -0.001 0.000 2.102 105 F HA -0.226 4.301 4.527 0.000 0.000 0.298 105 F C 2.477 178.277 175.800 -0.000 0.000 1.105 105 F CA 1.547 59.547 58.000 -0.000 0.000 1.239 105 F CB -0.089 38.911 39.000 0.001 0.000 0.991 105 F HN -0.133 nan 8.300 nan 0.000 0.474 106 S N 0.301 116.116 115.700 0.192 0.000 2.368 106 S HA -0.151 4.319 4.470 0.001 0.000 0.224 106 S C 2.268 176.861 174.600 -0.011 0.000 1.029 106 S CA 0.952 59.207 58.200 0.092 0.000 0.988 106 S CB -0.817 62.451 63.200 0.114 0.000 0.838 106 S HN 0.518 nan 8.310 nan 0.000 0.462 107 A N 1.399 124.216 122.820 -0.006 0.000 1.902 107 A HA -0.081 4.239 4.320 0.001 0.000 0.217 107 A C 2.334 179.877 177.584 -0.068 0.000 1.181 107 A CA 1.887 53.907 52.037 -0.027 0.000 0.623 107 A CB -0.907 18.086 19.000 -0.012 0.000 0.818 107 A HN 0.440 nan 8.150 nan 0.000 0.443 108 S N -0.290 115.343 115.700 -0.112 0.000 2.382 108 S HA -0.008 4.462 4.470 0.001 0.000 0.228 108 S C 2.267 176.752 174.600 -0.191 0.000 1.027 108 S CA 1.093 59.200 58.200 -0.155 0.000 0.991 108 S CB -0.398 62.681 63.200 -0.200 0.000 0.823 108 S HN 0.786 nan 8.310 nan 0.000 0.469 109 A N 1.320 123.990 122.820 -0.250 0.000 1.898 109 A HA -0.009 4.312 4.320 0.001 0.000 0.216 109 A C 1.984 179.504 177.584 -0.107 0.000 1.181 109 A CA 1.112 53.021 52.037 -0.213 0.000 0.620 109 A CB -0.603 18.270 19.000 -0.212 0.000 0.819 109 A HN 0.371 nan 8.150 nan 0.000 0.442 110 L N -0.266 120.911 121.223 -0.077 0.000 2.083 110 L HA -0.080 4.261 4.340 0.001 0.000 0.209 110 L C 2.508 179.349 176.870 -0.049 0.000 1.083 110 L CA 2.007 56.820 54.840 -0.046 0.000 0.752 110 L CB -1.017 41.024 42.059 -0.029 0.000 0.899 110 L HN 0.507 nan 8.230 nan 0.000 0.433 111 R N -0.441 120.024 120.500 -0.059 0.000 2.081 111 R HA -0.214 4.126 4.340 0.001 0.000 0.235 111 R C 2.193 178.460 176.300 -0.055 0.000 1.131 111 R CA 1.509 57.577 56.100 -0.054 0.000 0.960 111 R CB -0.002 30.264 30.300 -0.058 0.000 0.856 111 R HN 0.250 nan 8.270 nan 0.000 0.436 112 E N 0.491 120.650 120.200 -0.069 0.000 2.106 112 E HA -0.134 4.216 4.350 0.001 0.000 0.192 112 E C 1.638 178.210 176.600 -0.047 0.000 0.984 112 E CA 1.046 57.408 56.400 -0.063 0.000 0.806 112 E CB -0.130 29.521 29.700 -0.083 0.000 0.750 112 E HN 0.288 nan 8.360 nan 0.000 0.458 113 I N 0.421 120.964 120.570 -0.045 0.000 2.226 113 I HA -0.096 4.074 4.170 0.001 0.000 0.245 113 I C 2.245 178.345 176.117 -0.029 0.000 1.100 113 I CA 1.630 62.911 61.300 -0.032 0.000 1.374 113 I CB -1.121 36.861 38.000 -0.029 0.000 1.057 113 I HN 0.268 nan 8.210 nan 0.000 0.413 114 G N -0.185 108.597 108.800 -0.031 0.000 2.408 114 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 114 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 114 G C 1.578 176.464 174.900 -0.023 0.000 1.150 114 G CA 0.987 46.071 45.100 -0.027 0.000 0.776 114 G HN 0.398 nan 8.290 nan 0.000 0.542 115 N N 0.650 119.334 118.700 -0.027 0.000 2.120 115 N HA -0.063 4.677 4.740 0.001 0.000 0.188 115 N C 2.151 177.651 175.510 -0.017 0.000 1.024 115 N CA 1.180 54.215 53.050 -0.024 0.000 0.852 115 N CB -0.249 38.219 38.487 -0.032 0.000 1.003 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 I N -0.258 120.301 120.570 -0.019 0.000 2.202 116 I HA -0.233 3.937 4.170 0.001 0.000 0.242 116 I C 2.078 178.194 176.117 -0.002 0.000 1.091 116 I CA 0.757 62.049 61.300 -0.014 0.000 1.368 116 I CB -0.217 37.773 38.000 -0.017 0.000 1.058 116 I HN 0.189 nan 8.210 nan 0.000 0.410 117 M N 0.001 119.597 119.600 -0.005 0.000 2.086 117 M HA -0.218 4.263 4.480 0.001 0.000 0.261 117 M C 2.573 178.891 176.300 0.029 0.000 1.067 117 M CA 1.793 57.092 55.300 -0.000 0.000 1.116 117 M CB -1.519 31.067 32.600 -0.024 0.000 1.348 117 M HN 0.376 nan 8.290 nan 0.000 0.407 118 C N -0.112 119.202 119.300 0.023 0.000 2.453 118 C HA -0.016 4.444 4.460 0.001 0.000 0.277 118 C C 2.924 177.961 174.990 0.079 0.000 1.262 118 C CA 0.833 59.885 59.018 0.057 0.000 1.718 118 C CB -1.795 25.959 27.740 0.023 0.000 2.031 118 C HN 0.710 nan 8.230 nan 0.000 0.480 119 G N 1.122 109.942 108.800 0.033 0.000 2.421 119 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 119 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 119 G C 1.738 176.647 174.900 0.015 0.000 1.171 119 G CA 1.972 47.081 45.100 0.016 0.000 0.775 119 G HN 0.601 nan 8.290 nan 0.000 0.543 120 T N -2.019 112.549 114.554 0.023 0.000 2.833 120 T HA -0.182 4.168 4.350 0.001 0.000 0.269 120 T C 2.129 176.837 174.700 0.013 0.000 1.054 120 T CA 1.385 63.493 62.100 0.013 0.000 1.135 120 T CB -0.408 68.468 68.868 0.014 0.000 0.869 120 T HN 0.309 nan 8.240 nan 0.000 0.466 121 Y N 2.177 122.448 120.300 -0.048 0.000 2.163 121 Y HA 0.026 4.577 4.550 0.001 0.000 0.288 121 Y C 2.366 178.240 175.900 -0.044 0.000 1.136 121 Y CA 0.666 58.731 58.100 -0.059 0.000 1.147 121 Y CB -0.602 37.824 38.460 -0.057 0.000 0.987 121 Y HN 0.059 nan 8.280 nan 0.000 0.509 122 V N -0.613 119.215 119.914 -0.144 0.000 2.332 122 V HA -0.302 3.819 4.120 0.001 0.000 0.248 122 V C 2.663 178.657 176.094 -0.166 0.000 1.055 122 V CA 2.128 64.316 62.300 -0.186 0.000 1.038 122 V CB -1.164 30.631 31.823 -0.045 0.000 0.651 122 V HN 0.509 nan 8.190 nan 0.000 0.450 123 S N -0.401 115.240 115.700 -0.099 0.000 2.368 123 S HA -0.192 4.279 4.470 0.001 0.000 0.225 123 S C 2.121 176.699 174.600 -0.037 0.000 1.030 123 S CA 1.668 59.842 58.200 -0.044 0.000 0.999 123 S CB -0.303 62.887 63.200 -0.016 0.000 0.844 123 S HN 0.627 nan 8.310 nan 0.000 0.459 124 A N 1.191 123.929 122.820 -0.135 0.000 1.873 124 A HA 0.038 4.358 4.320 0.001 0.000 0.215 124 A C 2.146 179.622 177.584 -0.181 0.000 1.186 124 A CA 1.569 53.486 52.037 -0.201 0.000 0.616 124 A CB -0.959 17.801 19.000 -0.401 0.000 0.823 124 A HN 0.545 nan 8.150 nan 0.000 0.442 125 L N -0.136 120.877 121.223 -0.350 0.000 2.012 125 L HA -0.114 4.226 4.340 0.001 0.000 0.210 125 L C 2.722 179.618 176.870 0.043 0.000 1.073 125 L CA 2.269 56.969 54.840 -0.234 0.000 0.748 125 L CB -0.777 41.016 42.059 -0.444 0.000 0.891 125 L HN 0.370 nan 8.230 nan 0.000 0.431 126 A N -0.657 122.188 122.820 0.041 0.000 1.851 126 A HA -0.249 4.071 4.320 0.001 0.000 0.216 126 A C 2.030 179.693 177.584 0.132 0.000 1.195 126 A CA 2.073 54.199 52.037 0.148 0.000 0.622 126 A CB -1.048 17.999 19.000 0.079 0.000 0.831 126 A HN 0.535 nan 8.150 nan 0.000 0.444 127 D N -0.828 119.652 120.400 0.133 0.000 2.097 127 D HA -0.109 4.531 4.640 0.001 0.000 0.195 127 D C 1.581 177.928 176.300 0.079 0.000 0.989 127 D CA 1.136 55.200 54.000 0.107 0.000 0.827 127 D CB -0.493 40.390 40.800 0.139 0.000 0.966 127 D HN 0.427 nan 8.370 nan 0.000 0.456 128 F N 0.166 120.083 119.950 -0.056 0.000 2.293 128 F HA 0.028 4.556 4.527 0.000 0.000 0.300 128 F C 2.071 177.819 175.800 -0.086 0.000 1.086 128 F CA 0.650 58.616 58.000 -0.057 0.000 1.375 128 F CB -0.180 38.796 39.000 -0.040 0.000 1.045 128 F HN -0.046 nan 8.300 nan 0.000 0.516 129 L N -1.398 119.845 121.223 0.033 0.000 2.766 129 L HA 0.364 4.704 4.340 0.001 0.000 0.242 129 L C 1.340 177.914 176.870 -0.494 0.000 1.136 129 L CA 0.364 55.089 54.840 -0.192 0.000 0.933 129 L CB -0.189 41.792 42.059 -0.130 0.000 1.241 129 L HN 0.204 nan 8.230 nan 0.000 0.522 130 G N 0.668 109.291 108.800 -0.296 0.000 2.198 130 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 130 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 130 G C -0.112 174.615 174.900 -0.288 0.000 1.042 130 G CA -0.165 44.768 45.100 -0.279 0.000 0.791 130 G HN 0.235 nan 8.290 nan 0.000 0.502 131 F N -0.193 119.760 119.950 0.004 0.000 2.470 131 F HA 0.597 5.124 4.527 0.001 0.000 0.329 131 F C 0.780 176.575 175.800 -0.007 0.000 1.072 131 F CA -1.126 56.875 58.000 0.002 0.000 0.989 131 F CB 1.452 40.451 39.000 -0.002 0.000 1.193 131 F HN -0.261 nan 8.300 nan 0.000 0.481 132 K N 4.280 124.816 120.400 0.226 0.000 2.292 132 K HA 0.487 4.808 4.320 0.001 0.000 0.270 132 K C -0.896 175.743 176.600 0.065 0.000 1.062 132 K CA -0.032 56.318 56.287 0.104 0.000 0.916 132 K CB 1.073 33.618 32.500 0.075 0.000 1.166 132 K HN 0.553 nan 8.250 nan 0.000 0.458 133 I N 2.497 123.087 120.570 0.033 0.000 2.439 133 I HA 0.179 4.349 4.170 0.001 0.000 0.285 133 I C -0.328 175.773 176.117 -0.026 0.000 1.021 133 I CA -0.855 60.432 61.300 -0.021 0.000 1.091 133 I CB 1.911 39.884 38.000 -0.045 0.000 1.242 133 I HN 0.252 nan 8.210 nan 0.000 0.439 134 D N 3.978 124.356 120.400 -0.038 0.000 2.253 134 D HA 0.455 5.095 4.640 0.001 0.000 0.249 134 D C 0.035 176.310 176.300 -0.042 0.000 1.049 134 D CA 0.059 54.039 54.000 -0.033 0.000 0.929 134 D CB 1.924 42.705 40.800 -0.031 0.000 1.176 134 D HN 0.559 nan 8.370 nan 0.000 0.437 135 T N -1.167 113.368 114.554 -0.033 0.000 2.863 135 T HA 0.692 5.042 4.350 0.001 0.000 0.285 135 T C 0.015 174.697 174.700 -0.031 0.000 1.009 135 T CA -0.894 61.186 62.100 -0.033 0.000 0.989 135 T CB 0.880 69.733 68.868 -0.025 0.000 1.004 135 T HN 0.151 nan 8.240 nan 0.000 0.455 136 L N 2.512 123.716 121.223 -0.033 0.000 2.358 136 L HA 0.567 4.907 4.340 0.001 0.000 0.268 136 L C -1.877 174.976 176.870 -0.028 0.000 1.032 136 L CA -2.853 51.969 54.840 -0.030 0.000 0.805 136 L CB 1.149 43.189 42.059 -0.033 0.000 1.253 136 L HN 0.509 nan 8.230 nan 0.000 0.452 137 P HA 0.053 nan 4.420 nan 0.000 0.265 137 P C -2.567 174.716 177.300 -0.029 0.000 1.187 137 P CA -0.823 62.261 63.100 -0.027 0.000 0.766 137 P CB -0.428 31.257 31.700 -0.026 0.000 0.820 138 P HA 0.088 nan 4.420 nan 0.000 0.268 138 P C -0.651 176.629 177.300 -0.033 0.000 1.205 138 P CA 0.262 63.344 63.100 -0.031 0.000 0.771 138 P CB 0.697 32.379 31.700 -0.031 0.000 0.858 139 Q N 1.725 121.504 119.800 -0.035 0.000 2.341 139 Q HA 0.443 4.783 4.340 0.001 0.000 0.268 139 Q C -0.612 175.364 176.000 -0.039 0.000 1.013 139 Q CA -0.794 54.987 55.803 -0.037 0.000 0.798 139 Q CB 1.920 30.635 28.738 -0.039 0.000 1.253 139 Q HN 0.415 nan 8.270 nan 0.000 0.457 140 L N 3.959 125.161 121.223 -0.036 0.000 2.292 140 L HA 0.646 4.986 4.340 0.001 0.000 0.284 140 L C -1.256 175.594 176.870 -0.034 0.000 1.065 140 L CA -0.372 54.447 54.840 -0.035 0.000 0.806 140 L CB 1.385 43.425 42.059 -0.032 0.000 1.175 140 L HN 0.510 nan 8.230 nan 0.000 0.431 141 V N 6.850 126.743 119.914 -0.035 0.000 2.760 141 V HA 0.527 4.647 4.120 0.001 0.000 0.309 141 V C -0.629 175.449 176.094 -0.026 0.000 1.077 141 V CA -0.541 61.738 62.300 -0.035 0.000 0.910 141 V CB 2.484 34.276 31.823 -0.051 0.000 1.008 141 V HN 0.701 nan 8.190 nan 0.000 0.424 142 I N 6.098 126.657 120.570 -0.019 0.000 2.411 142 I HA 0.646 4.816 4.170 0.001 0.000 0.284 142 I C -0.833 175.278 176.117 -0.010 0.000 1.012 142 I CA -0.096 61.198 61.300 -0.009 0.000 1.119 142 I CB 1.574 39.572 38.000 -0.004 0.000 1.261 142 I HN 0.606 nan 8.210 nan 0.000 0.448 143 D N 4.965 125.360 120.400 -0.007 0.000 2.692 143 D HA 0.293 4.933 4.640 0.001 0.000 0.290 143 D C -0.990 175.312 176.300 0.004 0.000 1.281 143 D CA -0.661 53.335 54.000 -0.007 0.000 0.804 143 D CB 2.167 42.955 40.800 -0.021 0.000 1.331 143 D HN 0.346 nan 8.370 nan 0.000 0.432 144 M N 2.163 121.766 119.600 0.006 0.000 2.248 144 M HA 0.160 4.641 4.480 0.001 0.000 0.345 144 M C 1.400 177.718 176.300 0.029 0.000 1.243 144 M CA 0.029 55.339 55.300 0.016 0.000 1.090 144 M CB 0.461 33.066 32.600 0.009 0.000 1.683 144 M HN 0.556 nan 8.290 nan 0.000 0.450 145 I N 2.689 123.293 120.570 0.057 0.000 2.335 145 I HA -0.297 3.873 4.170 0.001 0.000 0.251 145 I C 2.064 178.278 176.117 0.161 0.000 1.129 145 I CA 2.103 63.479 61.300 0.126 0.000 1.402 145 I CB 0.154 38.245 38.000 0.152 0.000 1.069 145 I HN 0.991 nan 8.210 nan 0.000 0.424 146 S N 1.049 116.788 115.700 0.065 0.000 2.382 146 S HA -0.115 4.356 4.470 0.001 0.000 0.228 146 S C 2.201 176.825 174.600 0.041 0.000 1.027 146 S CA 0.803 59.023 58.200 0.033 0.000 0.991 146 S CB -0.690 62.495 63.200 -0.025 0.000 0.823 146 S HN 0.517 nan 8.310 nan 0.000 0.469 147 A N 2.074 124.904 122.820 0.017 0.000 1.898 147 A HA 0.124 4.444 4.320 0.001 0.000 0.216 147 A C 2.228 179.789 177.584 -0.038 0.000 1.181 147 A CA 1.347 53.380 52.037 -0.007 0.000 0.620 147 A CB -0.828 18.163 19.000 -0.014 0.000 0.819 147 A HN 0.568 nan 8.150 nan 0.000 0.442 148 I N -1.808 118.719 120.570 -0.071 0.000 2.163 148 I HA -0.262 3.909 4.170 0.001 0.000 0.243 148 I C 2.146 178.058 176.117 -0.341 0.000 1.085 148 I CA 1.530 62.697 61.300 -0.221 0.000 1.347 148 I CB -0.386 37.431 38.000 -0.305 0.000 1.044 148 I HN 0.314 nan 8.210 nan 0.000 0.408 149 F N 0.539 120.462 119.950 -0.045 0.000 2.456 149 F HA -0.012 4.516 4.527 0.001 0.000 0.298 149 F C 2.472 178.243 175.800 -0.048 0.000 1.104 149 F CA 0.810 58.779 58.000 -0.052 0.000 1.435 149 F CB -0.466 38.482 39.000 -0.088 0.000 1.078 149 F HN -0.023 nan 8.300 nan 0.000 0.546 150 A N 0.213 123.071 122.820 0.065 0.000 1.873 150 A HA -0.169 4.152 4.320 0.001 0.000 0.215 150 A C 2.113 179.703 177.584 0.009 0.000 1.186 150 A CA 1.625 53.682 52.037 0.034 0.000 0.616 150 A CB -0.638 18.370 19.000 0.014 0.000 0.823 150 A HN 0.371 nan 8.150 nan 0.000 0.442 151 E N -0.232 119.953 120.200 -0.025 0.000 2.077 151 E HA -0.101 4.250 4.350 0.001 0.000 0.193 151 E C 2.299 178.877 176.600 -0.038 0.000 0.989 151 E CA 0.926 57.305 56.400 -0.036 0.000 0.800 151 E CB -0.277 29.389 29.700 -0.058 0.000 0.746 151 E HN 0.606 nan 8.360 nan 0.000 0.452 152 A N 0.912 123.693 122.820 -0.065 0.000 1.898 152 A HA -0.155 4.165 4.320 0.001 0.000 0.216 152 A C 2.332 179.929 177.584 0.020 0.000 1.181 152 A CA 1.511 53.518 52.037 -0.049 0.000 0.620 152 A CB -0.357 18.569 19.000 -0.122 0.000 0.819 152 A HN 0.100 nan 8.150 nan 0.000 0.442 153 S N -0.195 115.537 115.700 0.054 0.000 2.368 153 S HA -0.074 4.396 4.470 0.001 0.000 0.224 153 S C 1.788 176.413 174.600 0.041 0.000 1.029 153 S CA 1.353 59.593 58.200 0.067 0.000 0.988 153 S CB -0.449 62.799 63.200 0.080 0.000 0.838 153 S HN 0.545 nan 8.310 nan 0.000 0.462 154 I N 1.483 122.069 120.570 0.027 0.000 2.226 154 I HA -0.149 4.022 4.170 0.001 0.000 0.245 154 I C 2.644 178.771 176.117 0.016 0.000 1.100 154 I CA 1.075 62.386 61.300 0.019 0.000 1.374 154 I CB -0.309 37.697 38.000 0.011 0.000 1.057 154 I HN 0.232 nan 8.210 nan 0.000 0.413 155 E N 0.700 120.906 120.200 0.010 0.000 2.077 155 E HA -0.207 4.143 4.350 0.001 0.000 0.193 155 E C 1.997 178.608 176.600 0.018 0.000 0.989 155 E CA 1.134 57.538 56.400 0.008 0.000 0.800 155 E CB -0.059 29.639 29.700 -0.004 0.000 0.746 155 E HN 0.475 nan 8.360 nan 0.000 0.452 156 E N -0.144 120.072 120.200 0.027 0.000 2.299 156 E HA 0.009 4.359 4.350 0.001 0.000 0.193 156 E C 1.882 178.505 176.600 0.039 0.000 0.998 156 E CA 0.322 56.744 56.400 0.037 0.000 0.851 156 E CB 0.227 29.957 29.700 0.050 0.000 0.795 156 E HN 0.272 nan 8.360 nan 0.000 0.492 157 L N 0.865 122.109 121.223 0.035 0.000 2.766 157 L HA 0.105 4.445 4.340 0.001 0.000 0.242 157 L C 2.022 178.908 176.870 0.026 0.000 1.136 157 L CA -0.010 54.850 54.840 0.033 0.000 0.933 157 L CB 0.106 42.187 42.059 0.036 0.000 1.241 157 L HN 0.049 nan 8.230 nan 0.000 0.522 158 E N 0.568 120.781 120.200 0.023 0.000 2.160 158 E HA -0.200 4.151 4.350 0.001 0.000 0.195 158 E C -0.060 176.551 176.600 0.017 0.000 0.991 158 E CA 1.456 57.867 56.400 0.018 0.000 0.810 158 E CB -0.043 29.666 29.700 0.014 0.000 0.742 158 E HN 0.535 nan 8.360 nan 0.000 0.466 159 D N 0.578 120.990 120.400 0.020 0.000 2.712 159 D HA 0.118 4.759 4.640 0.001 0.000 0.300 159 D C -0.341 175.971 176.300 0.021 0.000 1.521 159 D CA -0.287 53.724 54.000 0.018 0.000 0.790 159 D CB -0.059 40.751 40.800 0.016 0.000 1.155 159 D HN 0.273 nan 8.370 nan 0.000 0.456 160 N N -1.325 117.390 118.700 0.024 0.000 3.043 160 N HA 0.045 4.785 4.740 0.001 0.000 0.243 160 N C -0.615 174.912 175.510 0.029 0.000 1.347 160 N CA -0.515 52.550 53.050 0.026 0.000 0.896 160 N CB 1.482 39.986 38.487 0.029 0.000 1.501 160 N HN -0.283 nan 8.380 nan 0.000 0.504 161 S N -0.500 115.218 115.700 0.029 0.000 2.556 161 S HA 0.069 4.539 4.470 0.001 0.000 0.216 161 S C -0.086 174.538 174.600 0.040 0.000 0.970 161 S CA -0.190 58.029 58.200 0.032 0.000 0.912 161 S CB -0.099 63.119 63.200 0.029 0.000 0.790 161 S HN 0.458 nan 8.310 nan 0.000 0.504 162 E N 2.602 122.828 120.200 0.043 0.000 2.299 162 E HA 0.073 4.423 4.350 0.001 0.000 0.272 162 E C -0.225 176.411 176.600 0.059 0.000 1.043 162 E CA 0.029 56.461 56.400 0.053 0.000 0.895 162 E CB 0.475 30.207 29.700 0.054 0.000 1.011 162 E HN 0.330 nan 8.360 nan 0.000 0.432 163 D N 1.649 122.088 120.400 0.064 0.000 2.525 163 D HA -0.026 4.614 4.640 0.001 0.000 0.231 163 D C 0.106 176.453 176.300 0.078 0.000 1.216 163 D CA -0.318 53.723 54.000 0.067 0.000 0.813 163 D CB 0.050 40.885 40.800 0.058 0.000 1.108 163 D HN 0.137 nan 8.370 nan 0.000 0.524 164 Q N 1.073 120.925 119.800 0.087 0.000 2.311 164 Q HA 0.402 4.743 4.340 0.001 0.000 0.272 164 Q C 0.113 176.182 176.000 0.116 0.000 1.012 164 Q CA 0.159 56.025 55.803 0.105 0.000 0.891 164 Q CB 0.666 29.480 28.738 0.127 0.000 1.201 164 Q HN 0.551 nan 8.270 nan 0.000 0.391 165 I N -1.106 119.539 120.570 0.124 0.000 3.042 165 I HA 0.651 4.821 4.170 0.001 0.000 0.310 165 I C -1.022 175.190 176.117 0.158 0.000 1.117 165 I CA -1.492 59.888 61.300 0.133 0.000 1.003 165 I CB 1.975 40.063 38.000 0.148 0.000 1.228 165 I HN 0.161 nan 8.210 nan 0.000 0.443 166 V N 3.680 123.678 119.914 0.140 0.000 2.348 166 V HA 0.308 4.428 4.120 0.001 0.000 0.270 166 V C -0.601 175.580 176.094 0.145 0.000 1.037 166 V CA -0.135 62.249 62.300 0.141 0.000 0.872 166 V CB 0.585 32.464 31.823 0.092 0.000 1.002 166 V HN 0.537 nan 8.190 nan 0.000 0.464 167 F N 5.749 125.715 119.950 0.026 0.000 2.436 167 F HA 0.765 5.293 4.527 0.001 0.000 0.340 167 F C -0.348 175.462 175.800 0.016 0.000 1.113 167 F CA -0.314 57.694 58.000 0.013 0.000 1.022 167 F CB 1.553 40.557 39.000 0.006 0.000 1.128 167 F HN 0.265 nan 8.300 nan 0.000 0.466 168 V N 5.085 124.622 119.914 -0.628 0.000 2.876 168 V HA 0.328 4.449 4.120 0.001 0.000 0.312 168 V C -1.031 174.770 176.094 -0.488 0.000 1.085 168 V CA -0.913 61.144 62.300 -0.404 0.000 0.945 168 V CB 2.138 33.793 31.823 -0.280 0.000 1.017 168 V HN 0.745 nan 8.190 nan 0.000 0.428 169 E N 1.951 122.034 120.200 -0.195 0.000 2.133 169 E HA 0.509 4.859 4.350 0.001 0.000 0.274 169 E C -0.631 175.876 176.600 -0.156 0.000 0.930 169 E CA -0.461 55.869 56.400 -0.117 0.000 0.770 169 E CB 1.397 31.124 29.700 0.045 0.000 1.104 169 E HN 0.819 nan 8.360 nan 0.000 0.403 170 T N 2.356 116.782 114.554 -0.214 0.000 2.749 170 T HA 0.392 4.742 4.350 0.001 0.000 0.287 170 T C -0.253 174.356 174.700 -0.151 0.000 0.970 170 T CA -0.867 61.135 62.100 -0.162 0.000 0.980 170 T CB 0.860 69.635 68.868 -0.155 0.000 0.924 170 T HN 0.293 nan 8.240 nan 0.000 0.456 171 L N 4.361 125.524 121.223 -0.099 0.000 2.272 171 L HA 0.512 4.852 4.340 0.001 0.000 0.284 171 L C -0.540 176.293 176.870 -0.061 0.000 1.045 171 L CA -0.727 54.066 54.840 -0.079 0.000 0.842 171 L CB 0.690 42.718 42.059 -0.051 0.000 1.224 171 L HN 0.761 nan 8.230 nan 0.000 0.430 172 L N 5.218 126.403 121.223 -0.065 0.000 2.264 172 L HA 0.464 4.804 4.340 0.001 0.000 0.289 172 L C -0.508 176.342 176.870 -0.033 0.000 1.044 172 L CA -0.297 54.515 54.840 -0.045 0.000 0.807 172 L CB 0.321 42.352 42.059 -0.048 0.000 1.192 172 L HN 0.430 nan 8.230 nan 0.000 0.425 173 K N 4.792 125.179 120.400 -0.023 0.000 2.425 173 K HA 0.376 4.697 4.320 0.001 0.000 0.259 173 K C -1.427 175.166 176.600 -0.011 0.000 0.978 173 K CA -0.505 55.772 56.287 -0.016 0.000 0.883 173 K CB 1.721 34.213 32.500 -0.013 0.000 1.110 173 K HN 0.376 nan 8.250 nan 0.000 0.436 174 V N 4.533 124.441 119.914 -0.010 0.000 2.407 174 V HA 0.142 4.262 4.120 0.001 0.000 0.278 174 V C 1.735 177.825 176.094 -0.006 0.000 1.037 174 V CA -0.325 61.971 62.300 -0.007 0.000 0.900 174 V CB 1.414 33.234 31.823 -0.006 0.000 0.983 174 V HN 0.799 nan 8.190 nan 0.000 0.459 175 E N 3.256 123.453 120.200 -0.006 0.000 2.049 175 E HA -0.265 4.086 4.350 0.001 0.000 0.198 175 E C 1.774 178.371 176.600 -0.005 0.000 1.007 175 E CA 1.929 58.325 56.400 -0.006 0.000 0.809 175 E CB 0.219 29.915 29.700 -0.006 0.000 0.749 175 E HN 0.917 nan 8.360 nan 0.000 0.450 176 E N 0.854 121.050 120.200 -0.005 0.000 2.512 176 E HA -0.065 4.286 4.350 0.001 0.000 0.195 176 E C 0.116 176.714 176.600 -0.004 0.000 1.083 176 E CA 0.108 56.506 56.400 -0.005 0.000 0.873 176 E CB 0.269 29.966 29.700 -0.005 0.000 0.897 176 E HN -0.064 nan 8.360 nan 0.000 0.514 177 E N 1.170 121.368 120.200 -0.004 0.000 2.214 177 E HA 0.101 4.452 4.350 0.001 0.000 0.274 177 E C 0.193 176.791 176.600 -0.004 0.000 0.977 177 E CA -0.546 55.852 56.400 -0.004 0.000 0.827 177 E CB 1.472 31.169 29.700 -0.005 0.000 1.130 177 E HN 0.220 nan 8.360 nan 0.000 0.394 178 E N 2.130 122.328 120.200 -0.004 0.000 1.891 178 E HA -0.178 4.172 4.350 0.001 0.000 0.221 178 E C -0.200 176.398 176.600 -0.004 0.000 0.927 178 E CA 1.262 57.661 56.400 -0.003 0.000 0.909 178 E CB 0.111 29.810 29.700 -0.002 0.000 0.807 178 E HN 0.466 nan 8.360 nan 0.000 0.591 179 E N 0.654 120.851 120.200 -0.005 0.000 2.232 179 E HA 0.307 4.658 4.350 0.001 0.000 0.265 179 E C -2.170 174.423 176.600 -0.012 0.000 1.001 179 E CA -1.913 54.483 56.400 -0.007 0.000 0.870 179 E CB 1.028 30.725 29.700 -0.005 0.000 1.175 179 E HN 0.342 nan 8.360 nan 0.000 0.407 180 P HA 0.143 nan 4.420 nan 0.000 0.271 180 P C -0.300 176.978 177.300 -0.036 0.000 1.216 180 P CA -0.007 63.078 63.100 -0.025 0.000 0.771 180 P CB 0.542 32.227 31.700 -0.026 0.000 0.864 181 L N 2.903 124.101 121.223 -0.043 0.000 2.360 181 L HA 0.191 4.531 4.340 0.001 0.000 0.276 181 L C 0.946 177.758 176.870 -0.097 0.000 1.121 181 L CA 0.169 54.974 54.840 -0.058 0.000 0.845 181 L CB 0.068 42.097 42.059 -0.049 0.000 1.143 181 L HN 0.326 nan 8.230 nan 0.000 0.452 182 T N 2.227 116.703 114.554 -0.130 0.000 2.744 182 T HA 0.421 4.772 4.350 0.001 0.000 0.291 182 T C -0.008 174.458 174.700 -0.390 0.000 0.957 182 T CA -0.382 61.576 62.100 -0.237 0.000 1.002 182 T CB 1.250 69.987 68.868 -0.218 0.000 0.919 182 T HN 0.588 nan 8.240 nan 0.000 0.468 183 S N 1.729 117.154 115.700 -0.458 0.000 2.715 183 S HA 0.742 5.213 4.470 0.001 0.000 0.307 183 S C -1.439 172.733 174.600 -0.713 0.000 1.119 183 S CA -0.783 57.121 58.200 -0.494 0.000 0.937 183 S CB 0.983 64.051 63.200 -0.221 0.000 1.150 183 S HN 0.623 nan 8.310 nan 0.000 0.521 184 Y N 0.324 120.572 120.300 -0.086 0.000 2.462 184 Y HA 0.673 5.224 4.550 0.001 0.000 0.346 184 Y C -0.049 175.711 175.900 -0.235 0.000 0.976 184 Y CA -0.764 57.206 58.100 -0.217 0.000 1.044 184 Y CB 1.471 39.866 38.460 -0.110 0.000 1.230 184 Y HN 0.309 nan 8.280 nan 0.000 0.455 185 M N 5.236 124.686 119.600 -0.249 0.000 2.518 185 M HA 0.677 5.157 4.480 0.001 0.000 0.300 185 M C -1.099 175.015 176.300 -0.311 0.000 1.175 185 M CA -0.794 54.366 55.300 -0.233 0.000 0.890 185 M CB 2.729 35.165 32.600 -0.274 0.000 1.710 185 M HN 0.776 nan 8.290 nan 0.000 0.453 186 M N 1.876 121.373 119.600 -0.172 0.000 2.465 186 M HA 0.546 5.026 4.480 0.001 0.000 0.284 186 M C -2.030 174.234 176.300 -0.060 0.000 1.212 186 M CA -0.797 54.453 55.300 -0.085 0.000 0.910 186 M CB 2.564 35.255 32.600 0.151 0.000 1.725 186 M HN 0.669 nan 8.290 nan 0.000 0.477 187 M N 4.243 123.825 119.600 -0.031 0.000 2.061 187 M HA 0.496 4.977 4.480 0.001 0.000 0.346 187 M C -1.804 174.533 176.300 0.062 0.000 1.112 187 M CA -0.661 54.662 55.300 0.039 0.000 1.021 187 M CB 0.216 32.886 32.600 0.117 0.000 1.530 187 M HN 0.866 nan 8.290 nan 0.000 0.437 188 I N 9.040 129.642 120.570 0.052 0.000 2.310 188 I HA 0.299 4.470 4.170 0.001 0.000 0.287 188 I C -2.062 174.074 176.117 0.032 0.000 1.073 188 I CA -1.533 59.801 61.300 0.057 0.000 1.216 188 I CB 0.905 38.938 38.000 0.055 0.000 1.415 188 I HN 0.381 nan 8.210 nan 0.000 0.480 189 P HA 0.240 nan 4.420 nan 0.000 0.284 189 P C -0.689 176.664 177.300 0.088 0.000 1.258 189 P CA -0.670 62.456 63.100 0.044 0.000 0.824 189 P CB 1.415 33.161 31.700 0.077 0.000 1.038 190 K N 2.039 122.508 120.400 0.115 0.000 2.149 190 K HA 0.277 4.597 4.320 0.001 0.000 0.245 190 K C -1.946 174.812 176.600 0.264 0.000 1.024 190 K CA -1.917 54.477 56.287 0.178 0.000 0.899 190 K CB -0.749 31.853 32.500 0.171 0.000 1.038 190 K HN 0.418 nan 8.250 nan 0.000 0.496 191 P HA -0.091 nan 4.420 nan 0.000 0.262 191 P C 0.623 177.902 177.300 -0.034 0.000 1.182 191 P CA 0.900 64.043 63.100 0.073 0.000 0.761 191 P CB 0.229 31.956 31.700 0.044 0.000 0.795 192 G N 2.810 111.569 108.800 -0.067 0.000 2.253 192 G HA2 -0.361 3.599 3.960 0.001 0.000 0.251 192 G HA3 -0.361 3.599 3.960 0.001 0.000 0.251 192 G C 0.740 175.476 174.900 -0.274 0.000 0.998 192 G CA 0.183 45.169 45.100 -0.191 0.000 0.621 192 G HN 0.461 nan 8.290 nan 0.000 0.524 193 Y N -0.183 120.102 120.300 -0.025 0.000 2.395 193 Y HA 0.290 4.841 4.550 0.001 0.000 0.293 193 Y C 2.710 178.563 175.900 -0.080 0.000 1.123 193 Y CA 1.299 59.354 58.100 -0.074 0.000 1.227 193 Y CB -0.329 38.063 38.460 -0.114 0.000 1.012 193 Y HN 0.352 nan 8.280 nan 0.000 0.552 194 L N -0.779 120.489 121.223 0.076 0.000 2.056 194 L HA -0.116 4.224 4.340 0.001 0.000 0.207 194 L C 2.105 178.999 176.870 0.040 0.000 1.078 194 L CA 1.361 56.204 54.840 0.005 0.000 0.749 194 L CB -0.786 41.325 42.059 0.087 0.000 0.901 194 L HN 0.021 nan 8.230 nan 0.000 0.433 195 V N -0.223 119.762 119.914 0.119 0.000 2.343 195 V HA -0.306 3.815 4.120 0.001 0.000 0.247 195 V C 2.568 178.749 176.094 0.145 0.000 1.051 195 V CA 1.988 64.393 62.300 0.175 0.000 1.036 195 V CB -0.639 31.237 31.823 0.089 0.000 0.654 195 V HN 0.468 nan 8.190 nan 0.000 0.451 196 K N -0.304 120.142 120.400 0.077 0.000 2.097 196 K HA -0.103 4.217 4.320 0.001 0.000 0.206 196 K C 2.041 178.799 176.600 0.263 0.000 1.049 196 K CA 1.505 57.876 56.287 0.139 0.000 0.933 196 K CB -0.283 32.266 32.500 0.081 0.000 0.717 196 K HN 0.391 nan 8.250 nan 0.000 0.442 197 I N 0.165 120.818 120.570 0.137 0.000 2.179 197 I HA -0.272 3.899 4.170 0.001 0.000 0.242 197 I C 1.959 178.113 176.117 0.062 0.000 1.088 197 I CA 1.528 62.903 61.300 0.125 0.000 1.357 197 I CB -0.228 37.670 38.000 -0.170 0.000 1.051 197 I HN 0.082 nan 8.210 nan 0.000 0.409 198 F N 0.649 120.691 119.950 0.154 0.000 2.234 198 F HA -0.195 4.333 4.527 0.001 0.000 0.299 198 F C 2.592 178.444 175.800 0.088 0.000 1.087 198 F CA 1.084 59.148 58.000 0.107 0.000 1.340 198 F CB -0.246 38.800 39.000 0.078 0.000 1.031 198 F HN 0.114 nan 8.300 nan 0.000 0.500 199 E N 0.604 120.960 120.200 0.259 0.000 2.118 199 E HA -0.219 4.131 4.350 0.001 0.000 0.195 199 E C 2.087 178.755 176.600 0.113 0.000 0.992 199 E CA 0.888 57.386 56.400 0.163 0.000 0.804 199 E CB 0.082 29.863 29.700 0.136 0.000 0.741 199 E HN 0.136 nan 8.360 nan 0.000 0.458 200 R N -0.148 120.414 120.500 0.104 0.000 2.285 200 R HA -0.026 4.314 4.340 0.001 0.000 0.213 200 R C 1.783 178.098 176.300 0.026 0.000 1.068 200 R CA 0.691 56.791 56.100 0.001 0.000 1.004 200 R CB -0.297 29.918 30.300 -0.142 0.000 0.873 200 R HN 0.425 nan 8.270 nan 0.000 0.467 201 M N -0.383 119.274 119.600 0.095 0.000 2.618 201 M HA 0.130 4.610 4.480 0.001 0.000 0.240 201 M C 0.524 176.866 176.300 0.070 0.000 1.123 201 M CA 0.429 55.789 55.300 0.100 0.000 1.060 201 M CB 0.297 32.999 32.600 0.169 0.000 1.535 201 M HN 0.204 nan 8.290 nan 0.000 0.507 202 G N 1.313 110.146 108.800 0.054 0.000 2.603 202 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 202 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 202 G C 0.129 175.050 174.900 0.035 0.000 1.286 202 G CA -0.347 44.774 45.100 0.036 0.000 0.871 202 G HN 0.479 nan 8.290 nan 0.000 0.568 203 I N -1.324 119.259 120.570 0.022 0.000 2.761 203 I HA 0.139 4.309 4.170 0.001 0.000 0.261 203 I C 1.377 177.502 176.117 0.013 0.000 1.198 203 I CA 1.074 62.384 61.300 0.017 0.000 1.482 203 I CB -0.384 37.622 38.000 0.011 0.000 1.100 203 I HN 0.811 nan 8.210 nan 0.000 0.445 204 Q N 0.000 119.809 119.800 0.015 0.000 2.315 204 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 204 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 204 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 204 Q HN 0.000 nan 8.270 nan 0.000 0.481