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 1lor_1_A DATA FIRST_RESID 14 DATA SEQUENCE RLILAMDLMN RDDALRVTGE VREYIDTVKI GYPLVLSEGM DIIAEFRKRF DATA SEQUENCE GCRIIADFKV ADIPETNEKI CRATFKAGAD AIIVHGFPGA DSVRACLNVA DATA SEQUENCE EEMGREVFLL TEMSHPGAEM FIQGAADEIA RMGVDLGVKN YVGPSTRPER DATA SEQUENCE LSRLREIIGQ DSFLISPGVG AQGGDPGETL RFADAIIVGR SIYLADNPAA DATA SEQUENCE AAAGIIESI 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.344 176.300 0.073 0.000 0.893 14 R CA 0.000 56.156 56.100 0.093 0.000 0.921 14 R CB 0.000 30.341 30.300 0.069 0.000 0.687 15 L N 1.546 122.815 121.223 0.077 0.000 2.349 15 L HA 0.624 4.964 4.340 0.001 0.000 0.278 15 L C -1.093 175.816 176.870 0.065 0.000 0.996 15 L CA -0.561 54.316 54.840 0.061 0.000 0.825 15 L CB 1.417 43.511 42.059 0.059 0.000 1.243 15 L HN 0.053 nan 8.230 nan 0.000 0.412 16 I N 5.432 126.031 120.570 0.048 0.000 2.378 16 I HA 0.322 4.493 4.170 0.001 0.000 0.291 16 I C -0.784 175.352 176.117 0.031 0.000 0.992 16 I CA -0.885 60.438 61.300 0.039 0.000 1.154 16 I CB 1.885 39.897 38.000 0.020 0.000 1.315 16 I HN 0.483 nan 8.210 nan 0.000 0.448 17 L N 7.013 128.258 121.223 0.038 0.000 2.281 17 L HA 0.539 4.879 4.340 0.001 0.000 0.285 17 L C 0.262 177.162 176.870 0.050 0.000 1.074 17 L CA 0.101 54.972 54.840 0.053 0.000 0.817 17 L CB 0.975 43.069 42.059 0.059 0.000 1.168 17 L HN 0.689 nan 8.230 nan 0.000 0.434 18 A N 6.264 129.133 122.820 0.081 0.000 2.506 18 A HA 0.439 4.760 4.320 0.001 0.000 0.320 18 A C -0.004 177.657 177.584 0.129 0.000 1.424 18 A CA -0.509 51.576 52.037 0.080 0.000 1.044 18 A CB -0.329 18.730 19.000 0.098 0.000 1.140 18 A HN 0.745 nan 8.150 nan 0.000 0.538 19 M N 3.067 122.675 119.600 0.013 0.000 2.725 19 M HA 0.236 4.717 4.480 0.001 0.000 0.322 19 M C -0.636 175.548 176.300 -0.194 0.000 1.393 19 M CA -0.811 54.442 55.300 -0.080 0.000 1.452 19 M CB -0.475 32.098 32.600 -0.044 0.000 1.242 19 M HN 0.503 nan 8.290 nan 0.000 0.487 20 D N 3.504 123.693 120.400 -0.352 0.000 2.388 20 D HA 0.166 4.807 4.640 0.001 0.000 0.221 20 D C 0.142 176.183 176.300 -0.432 0.000 1.133 20 D CA 0.155 53.979 54.000 -0.294 0.000 0.831 20 D CB 0.159 40.928 40.800 -0.051 0.000 0.962 20 D HN 0.476 nan 8.370 nan 0.000 0.502 21 L N 0.331 121.209 121.223 -0.574 0.000 2.467 21 L HA 0.168 4.509 4.340 0.001 0.000 0.270 21 L C 1.704 178.479 176.870 -0.159 0.000 1.205 21 L CA 0.034 54.659 54.840 -0.359 0.000 0.828 21 L CB 0.812 42.707 42.059 -0.274 0.000 1.101 21 L HN -0.204 nan 8.230 nan 0.000 0.479 22 M N 1.213 120.763 119.600 -0.083 0.000 2.382 22 M HA 0.065 4.546 4.480 0.001 0.000 0.247 22 M C -0.201 176.093 176.300 -0.011 0.000 1.104 22 M CA 0.061 55.339 55.300 -0.038 0.000 1.030 22 M CB 0.066 32.653 32.600 -0.021 0.000 1.424 22 M HN 0.674 nan 8.290 nan 0.000 0.486 23 N N -0.495 118.204 118.700 -0.002 0.000 2.321 23 N HA 0.264 5.004 4.740 0.001 0.000 0.299 23 N C 0.284 175.824 175.510 0.051 0.000 1.048 23 N CA -0.778 52.286 53.050 0.023 0.000 0.836 23 N CB 1.039 39.539 38.487 0.022 0.000 1.269 23 N HN -0.053 nan 8.380 nan 0.000 0.486 24 R N 1.314 121.856 120.500 0.070 0.000 2.096 24 R HA -0.208 4.133 4.340 0.001 0.000 0.240 24 R C 0.251 176.623 176.300 0.119 0.000 1.139 24 R CA 2.031 58.203 56.100 0.119 0.000 0.952 24 R CB -0.271 30.093 30.300 0.107 0.000 0.854 24 R HN 0.698 nan 8.270 nan 0.000 0.436 25 D N 0.403 120.849 120.400 0.077 0.000 2.097 25 D HA -0.150 4.490 4.640 0.001 0.000 0.195 25 D C 1.486 177.828 176.300 0.069 0.000 0.989 25 D CA 1.320 55.359 54.000 0.066 0.000 0.827 25 D CB -0.356 40.471 40.800 0.045 0.000 0.966 25 D HN 0.316 nan 8.370 nan 0.000 0.456 26 D N 0.562 120.999 120.400 0.061 0.000 2.117 26 D HA -0.061 4.580 4.640 0.001 0.000 0.198 26 D C 2.058 178.401 176.300 0.071 0.000 0.982 26 D CA 1.113 55.146 54.000 0.055 0.000 0.828 26 D CB -0.306 40.516 40.800 0.036 0.000 0.967 26 D HN 0.115 nan 8.370 nan 0.000 0.464 27 A N 0.846 123.726 122.820 0.101 0.000 1.902 27 A HA -0.131 4.189 4.320 0.001 0.000 0.217 27 A C 2.399 180.130 177.584 0.246 0.000 1.181 27 A CA 0.969 53.115 52.037 0.183 0.000 0.623 27 A CB -0.786 18.366 19.000 0.253 0.000 0.818 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 L N -1.241 120.103 121.223 0.202 0.000 2.056 28 L HA -0.153 4.188 4.340 0.001 0.000 0.207 28 L C 2.801 179.730 176.870 0.098 0.000 1.078 28 L CA 1.603 56.520 54.840 0.129 0.000 0.749 28 L CB -0.477 41.643 42.059 0.101 0.000 0.901 28 L HN 0.477 nan 8.230 nan 0.000 0.433 29 R N 0.190 120.735 120.500 0.075 0.000 2.070 29 R HA -0.158 4.183 4.340 0.001 0.000 0.232 29 R C 2.219 178.534 176.300 0.024 0.000 1.138 29 R CA 1.918 58.049 56.100 0.052 0.000 0.936 29 R CB -0.301 30.028 30.300 0.050 0.000 0.839 29 R HN 0.132 nan 8.270 nan 0.000 0.429 30 V N 0.660 120.591 119.914 0.029 0.000 2.343 30 V HA -0.230 3.891 4.120 0.001 0.000 0.247 30 V C 2.306 178.371 176.094 -0.049 0.000 1.051 30 V CA 2.334 64.647 62.300 0.023 0.000 1.036 30 V CB -0.642 31.222 31.823 0.068 0.000 0.654 30 V HN 0.507 nan 8.190 nan 0.000 0.451 31 T N 0.384 114.855 114.554 -0.139 0.000 2.746 31 T HA -0.118 4.232 4.350 0.001 0.000 0.267 31 T C 1.914 176.264 174.700 -0.583 0.000 1.039 31 T CA 1.545 63.406 62.100 -0.399 0.000 1.142 31 T CB -0.640 67.844 68.868 -0.640 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.166 109.705 108.800 -0.436 0.000 2.422 32 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 32 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 32 G C 1.435 176.298 174.900 -0.063 0.000 1.146 32 G CA 0.524 45.536 45.100 -0.146 0.000 0.769 32 G HN 0.513 nan 8.290 nan 0.000 0.547 33 E N -0.207 119.974 120.200 -0.033 0.000 2.204 33 E HA -0.059 4.292 4.350 0.001 0.000 0.194 33 E C 2.401 179.041 176.600 0.067 0.000 0.989 33 E CA 1.215 57.630 56.400 0.025 0.000 0.824 33 E CB 0.031 29.756 29.700 0.041 0.000 0.756 33 E HN 0.503 nan 8.360 nan 0.000 0.477 34 V N -1.350 118.590 119.914 0.042 0.000 3.483 34 V HA 0.244 4.364 4.120 0.001 0.000 0.301 34 V C 1.721 177.861 176.094 0.077 0.000 1.389 34 V CA -0.124 62.278 62.300 0.170 0.000 1.101 34 V CB 0.421 32.329 31.823 0.142 0.000 0.971 34 V HN -0.037 nan 8.190 nan 0.000 0.434 35 R N 3.350 123.811 120.500 -0.065 0.000 2.103 35 R HA -0.231 4.109 4.340 0.001 0.000 0.242 35 R C 2.129 178.367 176.300 -0.103 0.000 1.142 35 R CA 2.569 58.611 56.100 -0.096 0.000 0.960 35 R CB -0.749 29.501 30.300 -0.082 0.000 0.858 35 R HN 0.842 nan 8.270 nan 0.000 0.439 36 E N -1.257 118.805 120.200 -0.230 0.000 2.333 36 E HA -0.219 4.131 4.350 0.001 0.000 0.198 36 E C 0.864 177.204 176.600 -0.433 0.000 1.007 36 E CA 1.214 57.388 56.400 -0.375 0.000 0.845 36 E CB -0.298 29.073 29.700 -0.548 0.000 0.766 36 E HN 0.623 nan 8.360 nan 0.000 0.507 37 Y N 1.163 121.460 120.300 -0.005 0.000 2.462 37 Y HA 0.308 4.858 4.550 0.001 0.000 0.261 37 Y C 1.251 177.154 175.900 0.006 0.000 1.146 37 Y CA -0.548 57.553 58.100 0.001 0.000 1.283 37 Y CB 0.338 38.797 38.460 -0.003 0.000 1.090 37 Y HN 0.131 nan 8.280 nan 0.000 0.526 38 I N -3.132 117.498 120.570 0.100 0.000 3.322 38 I HA 0.498 4.668 4.170 0.001 0.000 0.313 38 I C -0.241 175.904 176.117 0.047 0.000 1.129 38 I CA -0.872 60.474 61.300 0.077 0.000 0.963 38 I CB 2.540 40.580 38.000 0.067 0.000 1.273 38 I HN -0.109 nan 8.210 nan 0.000 0.473 39 D N -0.508 119.925 120.400 0.055 0.000 2.430 39 D HA 0.123 4.763 4.640 0.001 0.000 0.289 39 D C -0.256 176.081 176.300 0.063 0.000 1.215 39 D CA 0.201 54.233 54.000 0.053 0.000 0.838 39 D CB 0.844 41.674 40.800 0.050 0.000 1.290 39 D HN 0.586 nan 8.370 nan 0.000 0.521 40 T N 0.680 115.273 114.554 0.064 0.000 2.916 40 T HA 0.549 4.899 4.350 0.001 0.000 0.298 40 T C -0.814 173.915 174.700 0.048 0.000 1.031 40 T CA -0.498 61.638 62.100 0.060 0.000 0.993 40 T CB 2.778 71.686 68.868 0.066 0.000 1.045 40 T HN -0.104 nan 8.240 nan 0.000 0.454 41 V N 3.067 123.009 119.914 0.047 0.000 2.495 41 V HA 0.524 4.644 4.120 0.001 0.000 0.298 41 V C -0.014 176.061 176.094 -0.031 0.000 1.031 41 V CA -0.974 61.349 62.300 0.037 0.000 0.871 41 V CB 1.909 33.806 31.823 0.124 0.000 0.988 41 V HN 0.745 nan 8.190 nan 0.000 0.432 42 K N 5.021 125.385 120.400 -0.060 0.000 2.253 42 K HA 0.620 4.940 4.320 0.001 0.000 0.277 42 K C -1.155 175.363 176.600 -0.136 0.000 1.053 42 K CA -0.404 55.809 56.287 -0.122 0.000 0.892 42 K CB 0.763 33.194 32.500 -0.115 0.000 1.102 42 K HN 0.637 nan 8.250 nan 0.000 0.469 43 I N 3.762 124.217 120.570 -0.193 0.000 2.378 43 I HA 0.353 4.523 4.170 0.001 0.000 0.291 43 I C 0.538 176.563 176.117 -0.154 0.000 0.992 43 I CA -0.639 60.538 61.300 -0.204 0.000 1.154 43 I CB 1.937 39.771 38.000 -0.277 0.000 1.315 43 I HN 0.787 nan 8.210 nan 0.000 0.448 44 G N 3.602 112.361 108.800 -0.068 0.000 3.075 44 G HA2 0.296 4.257 3.960 0.001 0.000 0.253 44 G HA3 0.296 4.257 3.960 0.001 0.000 0.253 44 G C 0.133 175.081 174.900 0.080 0.000 1.353 44 G CA -0.238 44.865 45.100 0.005 0.000 1.051 44 G HN 0.577 nan 8.290 nan 0.000 0.553 45 Y N 0.400 120.761 120.300 0.101 0.000 2.293 45 Y HA -0.040 4.510 4.550 0.001 0.000 0.291 45 Y C 0.025 175.900 175.900 -0.042 0.000 1.137 45 Y CA 0.857 58.928 58.100 -0.048 0.000 1.202 45 Y CB -0.455 37.934 38.460 -0.118 0.000 0.990 45 Y HN 0.310 nan 8.280 nan 0.000 0.537 46 P HA -0.219 nan 4.420 nan 0.000 0.215 46 P C 1.520 178.828 177.300 0.013 0.000 1.153 46 P CA 1.304 64.431 63.100 0.045 0.000 0.853 46 P CB 0.047 31.757 31.700 0.017 0.000 0.788 47 L N -1.234 119.986 121.223 -0.004 0.000 2.127 47 L HA -0.008 4.333 4.340 0.001 0.000 0.203 47 L C 2.140 179.012 176.870 0.003 0.000 1.080 47 L CA 1.507 56.329 54.840 -0.031 0.000 0.768 47 L CB -1.047 40.951 42.059 -0.102 0.000 0.924 47 L HN -0.230 nan 8.230 nan 0.000 0.444 48 V N 0.010 119.952 119.914 0.047 0.000 2.343 48 V HA -0.268 3.852 4.120 0.001 0.000 0.247 48 V C 2.445 178.569 176.094 0.049 0.000 1.051 48 V CA 1.883 64.228 62.300 0.075 0.000 1.036 48 V CB -0.508 31.413 31.823 0.164 0.000 0.654 48 V HN 0.407 nan 8.190 nan 0.000 0.451 49 L N -0.660 120.590 121.223 0.046 0.000 2.465 49 L HA -0.040 4.300 4.340 0.001 0.000 0.224 49 L C 2.256 179.118 176.870 -0.013 0.000 1.145 49 L CA 0.833 55.664 54.840 -0.015 0.000 0.834 49 L CB -0.338 41.686 42.059 -0.059 0.000 0.944 49 L HN 0.292 nan 8.230 nan 0.000 0.451 50 S N -1.010 114.691 115.700 0.002 0.000 2.468 50 S HA 0.037 4.507 4.470 0.001 0.000 0.226 50 S C 1.505 176.110 174.600 0.008 0.000 1.051 50 S CA 0.428 58.628 58.200 0.000 0.000 0.943 50 S CB 0.315 63.516 63.200 0.001 0.000 0.810 50 S HN 0.342 nan 8.310 nan 0.000 0.509 51 E N 0.428 120.637 120.200 0.015 0.000 2.562 51 E HA 0.349 4.700 4.350 0.001 0.000 0.214 51 E C 0.742 177.359 176.600 0.029 0.000 0.979 51 E CA 0.224 56.639 56.400 0.026 0.000 1.002 51 E CB 1.027 30.750 29.700 0.039 0.000 1.048 51 E HN 0.404 nan 8.360 nan 0.000 0.488 52 G N 1.717 110.532 108.800 0.025 0.000 2.690 52 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 52 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 52 G C 0.602 175.530 174.900 0.047 0.000 1.277 52 G CA -0.203 44.915 45.100 0.030 0.000 0.799 52 G HN -0.065 nan 8.290 nan 0.000 0.613 53 M N 0.295 119.929 119.600 0.056 0.000 2.358 53 M HA -0.035 4.445 4.480 0.001 0.000 0.264 53 M C 1.821 178.162 176.300 0.069 0.000 1.064 53 M CA 1.635 56.984 55.300 0.082 0.000 1.093 53 M CB -0.886 31.767 32.600 0.088 0.000 1.401 53 M HN 0.607 nan 8.290 nan 0.000 0.440 54 D N 0.344 120.779 120.400 0.057 0.000 2.309 54 D HA -0.095 4.546 4.640 0.001 0.000 0.212 54 D C 1.762 178.107 176.300 0.076 0.000 0.968 54 D CA 0.585 54.621 54.000 0.059 0.000 0.882 54 D CB -0.255 40.575 40.800 0.049 0.000 0.918 54 D HN 0.286 nan 8.370 nan 0.000 0.503 55 I N 0.538 121.152 120.570 0.074 0.000 2.567 55 I HA -0.180 3.990 4.170 0.001 0.000 0.257 55 I C 1.908 178.083 176.117 0.096 0.000 1.184 55 I CA 0.722 62.083 61.300 0.102 0.000 1.451 55 I CB 0.033 38.053 38.000 0.034 0.000 1.089 55 I HN -0.054 nan 8.210 nan 0.000 0.441 56 I N 0.035 120.632 120.570 0.044 0.000 2.202 56 I HA -0.266 3.904 4.170 0.001 0.000 0.242 56 I C 2.547 178.731 176.117 0.111 0.000 1.091 56 I CA 1.347 62.669 61.300 0.037 0.000 1.368 56 I CB -0.590 37.418 38.000 0.014 0.000 1.058 56 I HN 0.233 nan 8.210 nan 0.000 0.410 57 A N 0.056 122.933 122.820 0.094 0.000 1.969 57 A HA -0.243 4.078 4.320 0.001 0.000 0.218 57 A C 2.277 179.917 177.584 0.094 0.000 1.169 57 A CA 1.750 53.837 52.037 0.084 0.000 0.635 57 A CB -0.591 18.445 19.000 0.059 0.000 0.810 57 A HN 0.505 nan 8.150 nan 0.000 0.445 58 E N -1.174 119.100 120.200 0.124 0.000 2.051 58 E HA -0.192 4.158 4.350 0.001 0.000 0.192 58 E C 1.624 178.278 176.600 0.090 0.000 0.991 58 E CA 1.292 57.748 56.400 0.094 0.000 0.799 58 E CB -0.256 29.520 29.700 0.126 0.000 0.748 58 E HN 0.528 nan 8.360 nan 0.000 0.449 59 F N 0.987 120.944 119.950 0.012 0.000 2.134 59 F HA -0.067 4.460 4.527 0.001 0.000 0.299 59 F C 2.666 178.518 175.800 0.087 0.000 1.097 59 F CA 1.468 59.535 58.000 0.111 0.000 1.264 59 F CB -0.427 38.712 39.000 0.232 0.000 1.001 59 F HN -0.027 nan 8.300 nan 0.000 0.479 60 R N 0.400 121.052 120.500 0.253 0.000 2.091 60 R HA -0.217 4.123 4.340 0.001 0.000 0.238 60 R C 2.334 178.668 176.300 0.058 0.000 1.136 60 R CA 1.946 58.136 56.100 0.150 0.000 0.959 60 R CB -0.230 30.136 30.300 0.109 0.000 0.856 60 R HN 0.206 nan 8.270 nan 0.000 0.437 61 K N -0.304 120.097 120.400 0.001 0.000 2.031 61 K HA -0.172 4.148 4.320 0.001 0.000 0.205 61 K C 2.220 178.730 176.600 -0.149 0.000 1.049 61 K CA 1.309 57.562 56.287 -0.055 0.000 0.939 61 K CB -0.064 32.404 32.500 -0.053 0.000 0.717 61 K HN -0.073 nan 8.250 nan 0.000 0.438 62 R N -0.104 120.206 120.500 -0.315 0.000 2.081 62 R HA -0.074 4.267 4.340 0.001 0.000 0.235 62 R C 1.547 177.478 176.300 -0.615 0.000 1.131 62 R CA 1.949 57.688 56.100 -0.603 0.000 0.960 62 R CB -0.268 29.391 30.300 -1.070 0.000 0.856 62 R HN 0.295 nan 8.270 nan 0.000 0.436 63 F N -1.899 118.003 119.950 -0.080 0.000 2.720 63 F HA 0.347 4.874 4.527 0.001 0.000 0.301 63 F C 1.491 177.279 175.800 -0.020 0.000 1.103 63 F CA 0.098 58.060 58.000 -0.062 0.000 1.291 63 F CB 0.576 39.528 39.000 -0.080 0.000 1.086 63 F HN 0.233 nan 8.300 nan 0.000 0.592 64 G N 0.838 109.708 108.800 0.115 0.000 2.179 64 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 64 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 64 G C -0.001 174.962 174.900 0.105 0.000 1.010 64 G CA 0.121 45.271 45.100 0.083 0.000 0.736 64 G HN 0.364 nan 8.290 nan 0.000 0.513 65 C N -0.564 118.832 119.300 0.160 0.000 2.351 65 C HA 0.766 5.226 4.460 0.001 0.000 0.359 65 C C 1.078 176.138 174.990 0.116 0.000 1.193 65 C CA -1.018 58.080 59.018 0.135 0.000 2.270 65 C CB 1.242 29.077 27.740 0.160 0.000 2.369 65 C HN 0.655 nan 8.230 nan 0.000 0.553 66 R N 1.492 122.041 120.500 0.082 0.000 2.539 66 R HA 0.496 4.837 4.340 0.001 0.000 0.275 66 R C -0.620 175.717 176.300 0.061 0.000 1.077 66 R CA 0.049 56.187 56.100 0.064 0.000 1.097 66 R CB 0.139 30.469 30.300 0.049 0.000 1.018 66 R HN 0.500 nan 8.270 nan 0.000 0.483 67 I N 5.404 125.999 120.570 0.041 0.000 2.389 67 I HA 0.314 4.484 4.170 0.001 0.000 0.288 67 I C -0.145 175.934 176.117 -0.063 0.000 0.999 67 I CA -0.602 60.697 61.300 -0.002 0.000 1.129 67 I CB 1.480 39.482 38.000 0.003 0.000 1.288 67 I HN 0.564 nan 8.210 nan 0.000 0.444 68 I N 5.079 125.569 120.570 -0.134 0.000 2.321 68 I HA 0.391 4.561 4.170 0.001 0.000 0.291 68 I C 0.578 176.504 176.117 -0.318 0.000 0.998 68 I CA -0.577 60.588 61.300 -0.225 0.000 1.227 68 I CB 1.737 39.532 38.000 -0.343 0.000 1.368 68 I HN 0.633 nan 8.210 nan 0.000 0.466 69 A N 4.743 127.298 122.820 -0.441 0.000 2.343 69 A HA 0.188 4.509 4.320 0.001 0.000 0.305 69 A C -0.151 176.954 177.584 -0.797 0.000 1.308 69 A CA -0.327 51.202 52.037 -0.846 0.000 0.949 69 A CB -0.041 18.175 19.000 -1.306 0.000 1.148 69 A HN 0.676 nan 8.150 nan 0.000 0.545 70 D N 2.994 123.071 120.400 -0.539 0.000 2.522 70 D HA 0.230 4.871 4.640 0.001 0.000 0.218 70 D C -0.034 176.196 176.300 -0.117 0.000 1.149 70 D CA -0.056 53.776 54.000 -0.280 0.000 0.981 70 D CB -0.541 40.156 40.800 -0.172 0.000 1.041 70 D HN 0.529 nan 8.370 nan 0.000 0.518 71 F N 1.579 121.302 119.950 -0.379 0.000 2.678 71 F HA 0.102 4.630 4.527 0.001 0.000 0.305 71 F C 1.042 176.798 175.800 -0.074 0.000 1.090 71 F CA -0.889 56.817 58.000 -0.490 0.000 1.272 71 F CB 0.405 39.136 39.000 -0.450 0.000 1.060 71 F HN 0.003 nan 8.300 nan 0.000 0.576 72 K N 1.333 121.791 120.400 0.097 0.000 3.311 72 K HA -0.189 4.132 4.320 0.001 0.000 0.270 72 K C -0.339 176.404 176.600 0.238 0.000 0.927 72 K CA 0.072 56.414 56.287 0.092 0.000 0.706 72 K CB -2.137 30.474 32.500 0.185 0.000 1.418 72 K HN 0.080 nan 8.250 nan 0.000 0.459 73 V N 0.281 120.294 119.914 0.165 0.000 2.539 73 V HA 0.090 4.210 4.120 0.001 0.000 0.300 73 V C 1.256 177.427 176.094 0.128 0.000 1.019 73 V CA 1.122 63.513 62.300 0.152 0.000 1.160 73 V CB 0.904 32.783 31.823 0.093 0.000 0.901 73 V HN 0.540 nan 8.190 nan 0.000 0.481 74 A N 3.746 126.627 122.820 0.102 0.000 3.106 74 A HA 0.409 4.729 4.320 0.001 0.000 0.227 74 A C -0.173 177.397 177.584 -0.023 0.000 0.920 74 A CA -0.426 51.609 52.037 -0.003 0.000 1.088 74 A CB 0.032 19.077 19.000 0.075 0.000 1.233 74 A HN 0.723 nan 8.150 nan 0.000 0.503 75 D N 0.032 120.423 120.400 -0.015 0.000 2.650 75 D HA 0.542 5.182 4.640 0.001 0.000 0.255 75 D C 0.527 176.812 176.300 -0.025 0.000 1.135 75 D CA -0.350 53.644 54.000 -0.011 0.000 1.099 75 D CB 1.527 42.331 40.800 0.006 0.000 1.273 75 D HN 0.461 nan 8.370 nan 0.000 0.628 76 I N -1.927 118.634 120.570 -0.014 0.000 3.004 76 I HA 0.217 4.387 4.170 0.001 0.000 0.287 76 I C -1.813 174.298 176.117 -0.009 0.000 1.144 76 I CA -1.328 59.964 61.300 -0.014 0.000 1.353 76 I CB 0.242 38.237 38.000 -0.008 0.000 1.417 76 I HN 0.115 nan 8.210 nan 0.000 0.602 77 P HA -0.176 nan 4.420 nan 0.000 0.215 77 P C 1.139 178.442 177.300 0.006 0.000 1.157 77 P CA 1.704 64.804 63.100 -0.000 0.000 0.874 77 P CB 0.102 31.802 31.700 0.001 0.000 0.790 78 E N -1.331 118.872 120.200 0.005 0.000 2.085 78 E HA -0.129 4.221 4.350 0.001 0.000 0.194 78 E C 1.978 178.583 176.600 0.009 0.000 0.994 78 E CA 1.679 58.084 56.400 0.008 0.000 0.801 78 E CB -1.209 28.494 29.700 0.005 0.000 0.743 78 E HN 0.233 nan 8.360 nan 0.000 0.453 79 T N 0.617 115.174 114.554 0.006 0.000 2.896 79 T HA -0.045 4.306 4.350 0.001 0.000 0.263 79 T C 1.445 176.153 174.700 0.013 0.000 1.050 79 T CA 0.928 63.032 62.100 0.007 0.000 1.140 79 T CB -0.208 68.661 68.868 0.002 0.000 0.877 79 T HN 0.069 nan 8.240 nan 0.000 0.457 80 N N 1.327 120.035 118.700 0.013 0.000 2.149 80 N HA -0.097 4.643 4.740 0.001 0.000 0.188 80 N C 1.843 177.367 175.510 0.023 0.000 1.019 80 N CA 0.782 53.843 53.050 0.020 0.000 0.857 80 N CB -0.312 38.184 38.487 0.014 0.000 0.997 80 N HN 0.411 nan 8.380 nan 0.000 0.426 81 E N 1.498 121.713 120.200 0.025 0.000 2.058 81 E HA -0.184 4.166 4.350 0.001 0.000 0.194 81 E C 1.319 177.939 176.600 0.034 0.000 0.997 81 E CA 1.207 57.629 56.400 0.036 0.000 0.801 81 E CB 0.055 29.775 29.700 0.033 0.000 0.746 81 E HN 0.346 nan 8.360 nan 0.000 0.450 82 K N 0.123 120.538 120.400 0.025 0.000 2.057 82 K HA -0.086 4.235 4.320 0.001 0.000 0.207 82 K C 2.412 179.024 176.600 0.020 0.000 1.049 82 K CA 1.413 57.714 56.287 0.023 0.000 0.931 82 K CB -0.150 32.359 32.500 0.016 0.000 0.714 82 K HN 0.200 nan 8.250 nan 0.000 0.440 83 I N 0.753 121.335 120.570 0.020 0.000 2.179 83 I HA -0.343 3.827 4.170 0.001 0.000 0.242 83 I C 2.405 178.514 176.117 -0.013 0.000 1.088 83 I CA 0.952 62.272 61.300 0.032 0.000 1.357 83 I CB -0.354 37.683 38.000 0.062 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.409 84 C N 0.184 119.448 119.300 -0.059 0.000 2.429 84 C HA -0.147 4.314 4.460 0.001 0.000 0.277 84 C C 2.957 177.832 174.990 -0.192 0.000 1.262 84 C CA 0.780 59.658 59.018 -0.233 0.000 1.733 84 C CB -1.168 26.526 27.740 -0.078 0.000 2.010 84 C HN 0.443 nan 8.230 nan 0.000 0.483 85 R N 0.990 121.498 120.500 0.012 0.000 2.081 85 R HA -0.121 4.220 4.340 0.001 0.000 0.235 85 R C 2.236 178.572 176.300 0.060 0.000 1.131 85 R CA 1.716 57.871 56.100 0.092 0.000 0.960 85 R CB -0.374 29.975 30.300 0.082 0.000 0.856 85 R HN 0.495 nan 8.270 nan 0.000 0.436 86 A N -0.349 122.487 122.820 0.027 0.000 1.930 86 A HA -0.109 4.211 4.320 0.001 0.000 0.217 86 A C 2.096 179.703 177.584 0.038 0.000 1.175 86 A CA 1.892 53.953 52.037 0.041 0.000 0.627 86 A CB -0.638 18.389 19.000 0.044 0.000 0.815 86 A HN 0.426 nan 8.150 nan 0.000 0.443 87 T N -0.495 114.036 114.554 -0.039 0.000 2.777 87 T HA -0.052 4.298 4.350 0.001 0.000 0.266 87 T C 1.446 176.080 174.700 -0.109 0.000 1.040 87 T CA 1.447 63.485 62.100 -0.104 0.000 1.141 87 T CB -0.375 68.316 68.868 -0.295 0.000 0.868 87 T HN 0.401 nan 8.240 nan 0.000 0.444 88 F N 1.579 121.544 119.950 0.025 0.000 2.259 88 F HA 0.194 4.722 4.527 0.001 0.000 0.298 88 F C 2.252 178.062 175.800 0.017 0.000 1.088 88 F CA 0.159 58.163 58.000 0.007 0.000 1.358 88 F CB -0.514 38.490 39.000 0.007 0.000 1.040 88 F HN 0.076 nan 8.300 nan 0.000 0.505 89 K N 0.781 121.294 120.400 0.188 0.000 2.147 89 K HA -0.097 4.223 4.320 0.001 0.000 0.205 89 K C 1.989 178.645 176.600 0.095 0.000 1.049 89 K CA 1.166 57.525 56.287 0.120 0.000 0.936 89 K CB -0.217 32.336 32.500 0.088 0.000 0.722 89 K HN 0.166 nan 8.250 nan 0.000 0.446 90 A N 0.035 122.910 122.820 0.091 0.000 2.239 90 A HA 0.155 4.476 4.320 0.001 0.000 0.209 90 A C 1.388 179.017 177.584 0.076 0.000 1.171 90 A CA 0.964 53.047 52.037 0.076 0.000 0.768 90 A CB -0.447 18.600 19.000 0.078 0.000 0.790 90 A HN 0.611 nan 8.150 nan 0.000 0.478 91 G N -2.378 106.481 108.800 0.097 0.000 2.179 91 G HA2 0.133 4.093 3.960 0.001 0.000 0.220 91 G HA3 0.133 4.093 3.960 0.001 0.000 0.220 91 G C 0.419 175.377 174.900 0.097 0.000 0.990 91 G CA 0.142 45.297 45.100 0.090 0.000 0.646 91 G HN 1.556 nan 8.290 nan 0.000 0.517 92 A N 0.291 123.177 122.820 0.110 0.000 2.498 92 A HA 0.517 4.837 4.320 0.001 0.000 0.239 92 A C 1.179 178.879 177.584 0.193 0.000 1.068 92 A CA 0.884 52.973 52.037 0.086 0.000 0.766 92 A CB 0.282 19.259 19.000 -0.039 0.000 1.003 92 A HN 0.245 nan 8.150 nan 0.000 0.497 93 D N 0.554 121.022 120.400 0.113 0.000 2.249 93 D HA 0.261 4.901 4.640 0.001 0.000 0.205 93 D C 0.704 177.102 176.300 0.163 0.000 0.962 93 D CA 1.708 55.767 54.000 0.098 0.000 0.860 93 D CB 0.307 41.143 40.800 0.060 0.000 0.955 93 D HN 0.706 nan 8.370 nan 0.000 0.505 94 A N 0.151 123.105 122.820 0.223 0.000 2.609 94 A HA 0.669 4.990 4.320 0.001 0.000 0.291 94 A C -1.592 176.095 177.584 0.172 0.000 1.096 94 A CA -0.590 51.639 52.037 0.320 0.000 0.684 94 A CB 1.891 21.111 19.000 0.365 0.000 1.282 94 A HN 0.073 nan 8.150 nan 0.000 0.412 95 I N 0.587 121.266 120.570 0.181 0.000 2.686 95 I HA 0.578 4.748 4.170 0.001 0.000 0.295 95 I C -1.420 174.702 176.117 0.008 0.000 1.114 95 I CA -1.118 60.126 61.300 -0.094 0.000 1.038 95 I CB 1.587 39.429 38.000 -0.263 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.222 127.735 120.570 -0.095 0.000 2.365 96 I HA 0.364 4.534 4.170 0.001 0.000 0.291 96 I C -0.718 175.387 176.117 -0.020 0.000 1.004 96 I CA -0.604 60.682 61.300 -0.023 0.000 1.311 96 I CB 1.523 39.464 38.000 -0.097 0.000 1.401 96 I HN 0.195 nan 8.210 nan 0.000 0.491 97 V N 5.535 125.453 119.914 0.006 0.000 2.604 97 V HA 0.320 4.440 4.120 0.001 0.000 0.305 97 V C -0.002 176.091 176.094 -0.003 0.000 1.043 97 V CA -0.851 61.455 62.300 0.009 0.000 0.888 97 V CB 1.751 33.588 31.823 0.022 0.000 0.995 97 V HN 0.558 nan 8.190 nan 0.000 0.429 98 H N 2.427 121.499 119.070 0.003 0.000 2.732 98 H HA 0.214 4.770 4.556 0.001 0.000 0.351 98 H C 1.043 176.300 175.328 -0.118 0.000 1.090 98 H CA 0.918 56.954 56.048 -0.019 0.000 1.431 98 H CB 1.912 31.611 29.762 -0.104 0.000 1.447 98 H HN 0.849 nan 8.280 nan 0.000 0.582 99 G N 3.079 111.963 108.800 0.139 0.000 2.796 99 G HA2 -0.154 3.806 3.960 0.001 0.000 0.210 99 G HA3 -0.154 3.806 3.960 0.001 0.000 0.210 99 G C 1.380 176.272 174.900 -0.014 0.000 1.146 99 G CA -0.028 45.103 45.100 0.052 0.000 0.779 99 G HN 0.620 nan 8.290 nan 0.000 0.535 100 F N 2.048 122.073 119.950 0.125 0.000 2.269 100 F HA 0.129 4.656 4.527 0.001 0.000 0.301 100 F C -0.479 175.333 175.800 0.021 0.000 1.082 100 F CA 0.147 58.179 58.000 0.054 0.000 1.360 100 F CB -1.522 37.489 39.000 0.018 0.000 1.041 100 F HN 0.019 nan 8.300 nan 0.000 0.512 101 P HA 0.228 nan 4.420 nan 0.000 0.239 101 P C 0.374 177.591 177.300 -0.138 0.000 1.184 101 P CA 1.268 64.140 63.100 -0.381 0.000 0.760 101 P CB -0.156 31.275 31.700 -0.448 0.000 0.884 102 G N -1.331 107.413 108.800 -0.094 0.000 2.555 102 G HA2 0.069 4.030 3.960 0.001 0.000 0.686 102 G HA3 0.069 4.030 3.960 0.001 0.000 0.686 102 G C 0.725 175.611 174.900 -0.023 0.000 1.275 102 G CA -0.486 44.597 45.100 -0.029 0.000 0.871 102 G HN 0.076 nan 8.290 nan 0.000 0.603 103 A N -0.147 122.672 122.820 -0.001 0.000 1.933 103 A HA 0.044 4.365 4.320 0.001 0.000 0.218 103 A C 2.178 179.761 177.584 -0.002 0.000 1.175 103 A CA 2.668 54.707 52.037 0.003 0.000 0.628 103 A CB -0.594 18.414 19.000 0.013 0.000 0.814 103 A HN 1.433 nan 8.150 nan 0.000 0.444 104 D N -0.203 120.194 120.400 -0.005 0.000 2.144 104 D HA -0.097 4.544 4.640 0.001 0.000 0.199 104 D C 1.817 178.112 176.300 -0.008 0.000 0.984 104 D CA 1.648 55.646 54.000 -0.004 0.000 0.834 104 D CB -0.944 39.854 40.800 -0.003 0.000 0.955 104 D HN 0.297 nan 8.370 nan 0.000 0.465 105 S N -0.302 115.385 115.700 -0.021 0.000 2.383 105 S HA -0.061 4.409 4.470 0.001 0.000 0.227 105 S C 2.204 176.793 174.600 -0.018 0.000 1.026 105 S CA 0.791 58.975 58.200 -0.028 0.000 0.981 105 S CB -0.190 62.973 63.200 -0.062 0.000 0.818 105 S HN 0.196 nan 8.310 nan 0.000 0.472 106 V N 1.794 121.697 119.914 -0.018 0.000 2.379 106 V HA -0.078 4.043 4.120 0.001 0.000 0.245 106 V C 2.471 178.567 176.094 0.003 0.000 1.044 106 V CA 1.601 63.896 62.300 -0.008 0.000 1.036 106 V CB -0.568 31.251 31.823 -0.008 0.000 0.664 106 V HN 0.271 nan 8.190 nan 0.000 0.453 107 R N 1.447 121.949 120.500 0.004 0.000 2.105 107 R HA -0.113 4.227 4.340 0.001 0.000 0.239 107 R C 2.106 178.416 176.300 0.017 0.000 1.135 107 R CA 1.921 58.026 56.100 0.009 0.000 0.967 107 R CB -0.996 29.308 30.300 0.007 0.000 0.861 107 R HN 0.439 nan 8.270 nan 0.000 0.442 108 A N -0.417 122.413 122.820 0.016 0.000 1.940 108 A HA -0.180 4.141 4.320 0.001 0.000 0.219 108 A C 2.509 180.119 177.584 0.044 0.000 1.176 108 A CA 1.690 53.742 52.037 0.025 0.000 0.631 108 A CB -1.035 17.976 19.000 0.019 0.000 0.814 108 A HN 0.555 nan 8.150 nan 0.000 0.446 109 C N -0.913 118.413 119.300 0.045 0.000 2.446 109 C HA 0.023 4.483 4.460 0.001 0.000 0.277 109 C C 2.596 177.647 174.990 0.103 0.000 1.275 109 C CA 0.811 59.876 59.018 0.078 0.000 1.727 109 C CB -1.499 26.277 27.740 0.061 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.369 122.626 121.223 0.057 0.000 2.083 110 L HA -0.152 4.189 4.340 0.001 0.000 0.209 110 L C 2.335 179.227 176.870 0.036 0.000 1.083 110 L CA 1.293 56.155 54.840 0.037 0.000 0.752 110 L CB -0.706 41.358 42.059 0.008 0.000 0.899 110 L HN 0.420 nan 8.230 nan 0.000 0.433 111 N N -0.325 118.398 118.700 0.039 0.000 2.142 111 N HA -0.129 4.612 4.740 0.001 0.000 0.186 111 N C 1.875 177.413 175.510 0.048 0.000 1.023 111 N CA 1.191 54.260 53.050 0.032 0.000 0.852 111 N CB -0.372 38.133 38.487 0.028 0.000 0.998 111 N HN 0.123 nan 8.380 nan 0.000 0.424 112 V N 1.486 121.455 119.914 0.092 0.000 2.427 112 V HA -0.119 4.001 4.120 0.001 0.000 0.248 112 V C 2.404 178.571 176.094 0.121 0.000 1.051 112 V CA 1.594 63.978 62.300 0.139 0.000 1.048 112 V CB -0.933 31.017 31.823 0.212 0.000 0.666 112 V HN 0.264 nan 8.190 nan 0.000 0.456 113 A N -0.204 122.689 122.820 0.121 0.000 1.933 113 A HA -0.279 4.041 4.320 0.001 0.000 0.218 113 A C 2.289 179.774 177.584 -0.164 0.000 1.175 113 A CA 2.038 53.997 52.037 -0.130 0.000 0.628 113 A CB -0.470 18.512 19.000 -0.031 0.000 0.814 113 A HN 0.639 nan 8.150 nan 0.000 0.444 114 E N -0.289 119.871 120.200 -0.067 0.000 2.072 114 E HA -0.242 4.109 4.350 0.001 0.000 0.191 114 E C 2.019 178.581 176.600 -0.064 0.000 0.985 114 E CA 1.272 57.633 56.400 -0.065 0.000 0.801 114 E CB -0.193 29.487 29.700 -0.033 0.000 0.750 114 E HN 0.751 nan 8.360 nan 0.000 0.452 115 E N -0.252 119.925 120.200 -0.038 0.000 2.153 115 E HA -0.174 4.176 4.350 0.001 0.000 0.194 115 E C 1.622 178.193 176.600 -0.048 0.000 0.988 115 E CA 1.148 57.533 56.400 -0.025 0.000 0.811 115 E CB 0.056 29.761 29.700 0.008 0.000 0.746 115 E HN 0.354 nan 8.360 nan 0.000 0.466 116 M N -0.907 118.634 119.600 -0.098 0.000 2.371 116 M HA 0.216 4.696 4.480 0.001 0.000 0.246 116 M C 0.837 177.013 176.300 -0.206 0.000 1.103 116 M CA 0.499 55.716 55.300 -0.138 0.000 1.010 116 M CB 1.368 33.889 32.600 -0.132 0.000 1.457 116 M HN 0.222 nan 8.290 nan 0.000 0.486 117 G N 2.265 110.947 108.800 -0.197 0.000 2.246 117 G HA2 -0.211 3.750 3.960 0.001 0.000 0.273 117 G HA3 -0.211 3.750 3.960 0.001 0.000 0.273 117 G C -0.112 174.635 174.900 -0.255 0.000 1.055 117 G CA 0.042 45.035 45.100 -0.180 0.000 0.851 117 G HN 0.349 nan 8.290 nan 0.000 0.500 118 R N -0.570 119.682 120.500 -0.412 0.000 3.084 118 R HA 0.761 5.101 4.340 0.001 0.000 0.234 118 R C 0.086 176.193 176.300 -0.321 0.000 1.433 118 R CA -0.736 55.056 56.100 -0.515 0.000 1.053 118 R CB 0.722 30.233 30.300 -1.315 0.000 1.449 118 R HN 0.460 nan 8.270 nan 0.000 0.505 119 E N 0.043 120.147 120.200 -0.160 0.000 2.312 119 E HA 0.502 4.852 4.350 0.001 0.000 0.267 119 E C -0.991 175.710 176.600 0.169 0.000 0.894 119 E CA -0.993 55.403 56.400 -0.007 0.000 0.773 119 E CB 2.801 32.508 29.700 0.011 0.000 1.241 119 E HN 0.026 nan 8.360 nan 0.000 0.432 120 V N 2.419 122.381 119.914 0.080 0.000 2.459 120 V HA 0.378 4.499 4.120 0.001 0.000 0.295 120 V C -1.072 175.017 176.094 -0.008 0.000 1.029 120 V CA -0.618 61.753 62.300 0.118 0.000 0.874 120 V CB 0.817 32.672 31.823 0.053 0.000 0.985 120 V HN 0.506 nan 8.190 nan 0.000 0.438 121 F N 4.557 124.481 119.950 -0.043 0.000 2.427 121 F HA 0.575 5.103 4.527 0.001 0.000 0.346 121 F C -0.128 175.602 175.800 -0.118 0.000 1.120 121 F CA -0.682 57.269 58.000 -0.081 0.000 1.033 121 F CB 1.728 40.712 39.000 -0.027 0.000 1.126 121 F HN 0.289 nan 8.300 nan 0.000 0.462 122 L N 5.679 126.838 121.223 -0.106 0.000 2.264 122 L HA 0.492 4.832 4.340 0.001 0.000 0.289 122 L C -0.992 175.919 176.870 0.069 0.000 1.044 122 L CA -0.663 54.140 54.840 -0.061 0.000 0.807 122 L CB 0.775 42.725 42.059 -0.181 0.000 1.192 122 L HN 0.515 nan 8.230 nan 0.000 0.425 123 L N 5.604 126.868 121.223 0.067 0.000 2.313 123 L HA 0.396 4.736 4.340 0.001 0.000 0.282 123 L C 0.950 177.920 176.870 0.167 0.000 1.092 123 L CA 0.797 55.687 54.840 0.082 0.000 0.831 123 L CB 0.769 42.782 42.059 -0.077 0.000 1.159 123 L HN 0.946 nan 8.230 nan 0.000 0.442 124 T N 1.176 115.843 114.554 0.188 0.000 3.412 124 T HA 0.198 4.548 4.350 0.001 0.000 0.193 124 T C 0.448 175.260 174.700 0.186 0.000 0.810 124 T CA -0.059 62.158 62.100 0.195 0.000 1.910 124 T CB -0.358 68.614 68.868 0.174 0.000 1.974 124 T HN 0.587 nan 8.240 nan 0.000 0.443 125 E N 0.337 120.617 120.200 0.134 0.000 2.266 125 E HA 0.456 4.807 4.350 0.001 0.000 0.277 125 E C -0.655 176.018 176.600 0.122 0.000 1.018 125 E CA -0.516 55.952 56.400 0.113 0.000 0.840 125 E CB 0.975 30.709 29.700 0.056 0.000 1.082 125 E HN 0.418 nan 8.360 nan 0.000 0.395 126 M N 1.751 121.436 119.600 0.142 0.000 2.368 126 M HA 0.113 4.593 4.480 0.001 0.000 0.311 126 M C 1.234 177.605 176.300 0.118 0.000 1.168 126 M CA -0.243 55.170 55.300 0.187 0.000 1.044 126 M CB 1.509 34.327 32.600 0.365 0.000 1.506 126 M HN 0.687 nan 8.290 nan 0.000 0.475 127 S N -1.052 114.755 115.700 0.178 0.000 2.501 127 S HA 0.006 4.476 4.470 0.001 0.000 0.220 127 S C 0.617 175.276 174.600 0.099 0.000 0.997 127 S CA -0.128 58.137 58.200 0.109 0.000 0.919 127 S CB -0.413 62.846 63.200 0.099 0.000 0.778 127 S HN 0.768 nan 8.310 nan 0.000 0.523 128 H N 0.970 120.056 119.070 0.026 0.000 2.546 128 H HA 0.423 4.980 4.556 0.001 0.000 0.365 128 H C -2.306 173.025 175.328 0.005 0.000 1.220 128 H CA -1.826 54.232 56.048 0.017 0.000 1.386 128 H CB -0.504 29.274 29.762 0.026 0.000 1.510 128 H HN -0.080 nan 8.280 nan 0.000 0.591 129 P HA -0.110 nan 4.420 nan 0.000 0.216 129 P C 1.734 178.897 177.300 -0.228 0.000 1.153 129 P CA 2.373 65.400 63.100 -0.122 0.000 0.858 129 P CB -0.403 31.278 31.700 -0.031 0.000 0.789 130 G N -0.160 108.507 108.800 -0.223 0.000 2.501 130 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 130 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 130 G C 1.562 176.255 174.900 -0.345 0.000 1.114 130 G CA 0.728 45.717 45.100 -0.184 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.559 131 A N 0.835 123.221 122.820 -0.725 0.000 2.070 131 A HA -0.007 4.314 4.320 0.001 0.000 0.220 131 A C 2.081 179.542 177.584 -0.206 0.000 1.159 131 A CA 1.609 53.408 52.037 -0.396 0.000 0.656 131 A CB -0.256 18.520 19.000 -0.373 0.000 0.800 131 A HN 0.498 nan 8.150 nan 0.000 0.453 132 E N -0.984 119.085 120.200 -0.218 0.000 2.274 132 E HA -0.120 4.230 4.350 0.001 0.000 0.194 132 E C 1.870 178.346 176.600 -0.206 0.000 0.996 132 E CA 0.782 57.082 56.400 -0.165 0.000 0.840 132 E CB -0.215 29.397 29.700 -0.146 0.000 0.772 132 E HN 0.758 nan 8.360 nan 0.000 0.491 133 M N -0.500 118.922 119.600 -0.298 0.000 2.099 133 M HA -0.154 4.326 4.480 0.001 0.000 0.262 133 M C 0.918 176.789 176.300 -0.716 0.000 1.067 133 M CA 1.915 56.873 55.300 -0.571 0.000 1.124 133 M CB 0.199 32.355 32.600 -0.741 0.000 1.353 133 M HN 0.100 nan 8.290 nan 0.000 0.410 134 F N -2.379 117.528 119.950 -0.071 0.000 2.671 134 F HA 0.224 4.751 4.527 0.001 0.000 0.303 134 F C 1.684 177.449 175.800 -0.057 0.000 0.935 134 F CA -0.370 57.589 58.000 -0.069 0.000 1.136 134 F CB 0.049 38.987 39.000 -0.105 0.000 0.929 134 F HN -0.102 nan 8.300 nan 0.000 0.659 135 I N 0.737 121.378 120.570 0.118 0.000 2.202 135 I HA -0.291 3.879 4.170 0.001 0.000 0.242 135 I C 2.571 178.732 176.117 0.074 0.000 1.091 135 I CA 1.595 62.951 61.300 0.093 0.000 1.368 135 I CB -0.398 37.659 38.000 0.094 0.000 1.058 135 I HN 0.248 nan 8.210 nan 0.000 0.410 136 Q N 1.044 120.858 119.800 0.023 0.000 2.112 136 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 136 Q C 2.180 178.193 176.000 0.021 0.000 0.987 136 Q CA 2.078 57.886 55.803 0.007 0.000 0.858 136 Q CB -0.360 28.357 28.738 -0.035 0.000 0.905 136 Q HN 0.574 nan 8.270 nan 0.000 0.420 137 G N -0.598 108.218 108.800 0.027 0.000 2.498 137 G HA2 -0.108 3.853 3.960 0.001 0.000 0.219 137 G HA3 -0.108 3.853 3.960 0.001 0.000 0.219 137 G C 1.124 176.056 174.900 0.054 0.000 1.119 137 G CA 0.715 45.836 45.100 0.035 0.000 0.766 137 G HN 0.468 nan 8.290 nan 0.000 0.552 138 A N -0.022 122.844 122.820 0.077 0.000 2.343 138 A HA 0.705 5.025 4.320 0.001 0.000 0.223 138 A C 2.448 180.087 177.584 0.093 0.000 1.214 138 A CA 1.180 53.272 52.037 0.091 0.000 0.900 138 A CB -0.078 18.996 19.000 0.124 0.000 0.942 138 A HN 0.470 nan 8.150 nan 0.000 0.507 139 A N 0.914 123.784 122.820 0.084 0.000 1.908 139 A HA -0.218 4.102 4.320 0.001 0.000 0.218 139 A C 1.676 179.297 177.584 0.062 0.000 1.181 139 A CA 2.103 54.191 52.037 0.085 0.000 0.627 139 A CB -0.527 18.512 19.000 0.066 0.000 0.818 139 A HN 0.398 nan 8.150 nan 0.000 0.445 140 D N -0.848 119.574 120.400 0.036 0.000 2.117 140 D HA -0.138 4.503 4.640 0.001 0.000 0.197 140 D C 1.911 178.230 176.300 0.033 0.000 0.987 140 D CA 1.481 55.492 54.000 0.018 0.000 0.829 140 D CB -0.319 40.484 40.800 0.004 0.000 0.961 140 D HN 0.721 nan 8.370 nan 0.000 0.460 141 E N -0.032 120.195 120.200 0.046 0.000 2.106 141 E HA -0.104 4.247 4.350 0.001 0.000 0.192 141 E C 2.194 178.837 176.600 0.072 0.000 0.984 141 E CA 0.418 56.850 56.400 0.052 0.000 0.806 141 E CB -0.010 29.723 29.700 0.054 0.000 0.750 141 E HN 0.242 nan 8.360 nan 0.000 0.458 142 I N 0.797 121.423 120.570 0.094 0.000 2.226 142 I HA -0.262 3.908 4.170 0.001 0.000 0.245 142 I C 2.518 178.718 176.117 0.138 0.000 1.100 142 I CA 1.015 62.387 61.300 0.121 0.000 1.374 142 I CB -0.283 37.810 38.000 0.155 0.000 1.057 142 I HN 0.167 nan 8.210 nan 0.000 0.413 143 A N 0.794 123.686 122.820 0.119 0.000 1.902 143 A HA -0.191 4.129 4.320 0.001 0.000 0.217 143 A C 2.391 180.031 177.584 0.092 0.000 1.181 143 A CA 1.391 53.497 52.037 0.115 0.000 0.623 143 A CB -0.532 18.463 19.000 -0.008 0.000 0.818 143 A HN 0.306 nan 8.150 nan 0.000 0.443 144 R N -1.227 119.306 120.500 0.055 0.000 2.096 144 R HA -0.102 4.238 4.340 0.001 0.000 0.235 144 R C 2.333 178.675 176.300 0.070 0.000 1.127 144 R CA 1.553 57.680 56.100 0.045 0.000 0.968 144 R CB -0.434 29.884 30.300 0.029 0.000 0.861 144 R HN 0.716 nan 8.270 nan 0.000 0.440 145 M N 0.265 119.913 119.600 0.081 0.000 2.117 145 M HA -0.112 4.368 4.480 0.001 0.000 0.262 145 M C 2.056 178.413 176.300 0.096 0.000 1.065 145 M CA 2.180 57.525 55.300 0.076 0.000 1.114 145 M CB -0.373 32.269 32.600 0.070 0.000 1.361 145 M HN 0.228 nan 8.290 nan 0.000 0.408 146 G N -0.190 108.705 108.800 0.157 0.000 2.446 146 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 146 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 146 G C 1.333 176.356 174.900 0.204 0.000 1.168 146 G CA 1.133 46.350 45.100 0.195 0.000 0.771 146 G HN 0.412 nan 8.290 nan 0.000 0.551 147 V N 1.429 121.470 119.914 0.211 0.000 2.332 147 V HA -0.165 3.955 4.120 0.001 0.000 0.248 147 V C 2.546 178.692 176.094 0.086 0.000 1.055 147 V CA 2.206 64.593 62.300 0.144 0.000 1.038 147 V CB -0.416 31.450 31.823 0.073 0.000 0.651 147 V HN 0.285 nan 8.190 nan 0.000 0.450 148 D N -0.021 120.419 120.400 0.067 0.000 2.178 148 D HA -0.084 4.556 4.640 0.001 0.000 0.201 148 D C 1.904 178.227 176.300 0.038 0.000 0.980 148 D CA 1.088 55.114 54.000 0.044 0.000 0.842 148 D CB -0.106 40.716 40.800 0.038 0.000 0.948 148 D HN 0.366 nan 8.370 nan 0.000 0.472 149 L N -0.768 120.480 121.223 0.042 0.000 2.558 149 L HA 0.172 4.513 4.340 0.001 0.000 0.225 149 L C 1.451 178.330 176.870 0.016 0.000 1.128 149 L CA 0.412 55.266 54.840 0.024 0.000 0.868 149 L CB 0.046 42.115 42.059 0.018 0.000 1.006 149 L HN 0.116 nan 8.230 nan 0.000 0.454 150 G N 0.014 108.832 108.800 0.030 0.000 2.141 150 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 150 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 150 G C 0.248 175.148 174.900 0.001 0.000 0.982 150 G CA -0.036 45.075 45.100 0.020 0.000 0.662 150 G HN 0.073 nan 8.290 nan 0.000 0.527 151 V N 0.930 120.838 119.914 -0.010 0.000 2.655 151 V HA 0.311 4.432 4.120 0.001 0.000 0.300 151 V C 1.221 177.271 176.094 -0.073 0.000 1.044 151 V CA 0.645 62.863 62.300 -0.137 0.000 1.095 151 V CB 1.462 33.103 31.823 -0.303 0.000 0.952 151 V HN 0.246 nan 8.190 nan 0.000 0.485 152 K N 2.455 122.763 120.400 -0.153 0.000 2.402 152 K HA 0.300 4.620 4.320 0.001 0.000 0.204 152 K C -0.116 176.456 176.600 -0.046 0.000 1.056 152 K CA 0.019 56.307 56.287 0.002 0.000 1.069 152 K CB 0.436 32.923 32.500 -0.022 0.000 0.888 152 K HN 0.583 nan 8.250 nan 0.000 0.546 153 N N 0.602 119.046 118.700 -0.427 0.000 2.346 153 N HA 0.313 5.053 4.740 0.001 0.000 0.289 153 N C -1.191 173.940 175.510 -0.631 0.000 1.027 153 N CA -0.353 52.357 53.050 -0.567 0.000 0.864 153 N CB 1.572 39.221 38.487 -1.397 0.000 1.370 153 N HN -0.138 nan 8.380 nan 0.000 0.481 154 Y N -0.452 119.805 120.300 -0.071 0.000 2.581 154 Y HA 0.544 5.094 4.550 0.001 0.000 0.345 154 Y C -0.130 175.864 175.900 0.156 0.000 1.036 154 Y CA -0.911 57.226 58.100 0.063 0.000 1.042 154 Y CB 1.740 40.214 38.460 0.023 0.000 1.289 154 Y HN 0.079 nan 8.280 nan 0.000 0.471 155 V N 1.238 121.327 119.914 0.290 0.000 2.540 155 V HA 0.928 5.048 4.120 0.001 0.000 0.302 155 V C -0.097 176.082 176.094 0.142 0.000 1.035 155 V CA -0.603 61.806 62.300 0.182 0.000 0.873 155 V CB 1.473 33.373 31.823 0.129 0.000 0.992 155 V HN 0.935 nan 8.190 nan 0.000 0.428 156 G N 3.933 112.788 108.800 0.093 0.000 2.660 156 G HA2 0.771 4.732 3.960 0.001 0.000 0.294 156 G HA3 0.771 4.732 3.960 0.001 0.000 0.294 156 G C -3.284 171.645 174.900 0.049 0.000 1.369 156 G CA -1.548 43.592 45.100 0.066 0.000 0.912 156 G HN 0.495 nan 8.290 nan 0.000 0.479 157 P HA 0.155 nan 4.420 nan 0.000 0.282 157 P C 0.695 178.011 177.300 0.026 0.000 1.262 157 P CA -0.019 63.102 63.100 0.034 0.000 0.773 157 P CB 2.074 33.791 31.700 0.029 0.000 0.879 158 S N 3.041 118.761 115.700 0.033 0.000 2.423 158 S HA -0.100 4.370 4.470 0.001 0.000 0.231 158 S C 1.661 176.278 174.600 0.029 0.000 1.014 158 S CA 1.930 60.152 58.200 0.037 0.000 0.965 158 S CB -1.020 62.199 63.200 0.031 0.000 0.785 158 S HN 0.626 nan 8.310 nan 0.000 0.495 159 T N -0.526 114.041 114.554 0.021 0.000 3.051 159 T HA 0.123 4.473 4.350 0.001 0.000 0.269 159 T C 0.800 175.500 174.700 0.000 0.000 1.127 159 T CA 0.342 62.449 62.100 0.012 0.000 1.107 159 T CB -0.280 68.595 68.868 0.012 0.000 0.898 159 T HN 0.349 nan 8.240 nan 0.000 0.517 160 R N 1.032 121.528 120.500 -0.007 0.000 2.639 160 R HA 0.276 4.617 4.340 0.001 0.000 0.273 160 R C -2.588 173.683 176.300 -0.047 0.000 1.732 160 R CA -1.689 54.394 56.100 -0.028 0.000 1.586 160 R CB 1.434 31.710 30.300 -0.040 0.000 1.263 160 R HN 0.148 nan 8.270 nan 0.000 0.615 161 P HA -0.235 nan 4.420 nan 0.000 0.219 161 P C 1.271 178.418 177.300 -0.255 0.000 1.146 161 P CA 1.054 64.125 63.100 -0.049 0.000 0.808 161 P CB 0.336 32.107 31.700 0.118 0.000 0.779 162 E N 0.014 120.114 120.200 -0.167 0.000 2.150 162 E HA -0.175 4.175 4.350 0.001 0.000 0.193 162 E C 1.684 178.145 176.600 -0.232 0.000 0.985 162 E CA 1.134 57.411 56.400 -0.205 0.000 0.814 162 E CB -0.590 29.047 29.700 -0.105 0.000 0.752 162 E HN 0.157 nan 8.360 nan 0.000 0.466 163 R N 0.277 120.673 120.500 -0.172 0.000 2.093 163 R HA 0.060 4.401 4.340 0.001 0.000 0.224 163 R C 2.457 178.647 176.300 -0.182 0.000 1.101 163 R CA 0.487 56.503 56.100 -0.141 0.000 0.979 163 R CB -0.951 29.300 30.300 -0.083 0.000 0.877 163 R HN 0.227 nan 8.270 nan 0.000 0.441 164 L N 0.991 122.080 121.223 -0.223 0.000 2.083 164 L HA -0.092 4.249 4.340 0.001 0.000 0.209 164 L C 2.400 179.028 176.870 -0.404 0.000 1.083 164 L CA 1.651 56.358 54.840 -0.221 0.000 0.752 164 L CB -0.716 41.265 42.059 -0.130 0.000 0.899 164 L HN 0.092 nan 8.230 nan 0.000 0.433 165 S N -0.874 114.349 115.700 -0.795 0.000 2.356 165 S HA -0.241 4.230 4.470 0.001 0.000 0.223 165 S C 2.279 176.679 174.600 -0.334 0.000 1.032 165 S CA 1.332 58.999 58.200 -0.888 0.000 1.005 165 S CB -0.295 62.283 63.200 -1.036 0.000 0.867 165 S HN 0.467 nan 8.310 nan 0.000 0.449 166 R N 1.087 121.434 120.500 -0.256 0.000 2.096 166 R HA 0.116 4.457 4.340 0.001 0.000 0.235 166 R C 2.151 178.377 176.300 -0.122 0.000 1.127 166 R CA 1.611 57.624 56.100 -0.145 0.000 0.968 166 R CB -1.060 29.170 30.300 -0.116 0.000 0.861 166 R HN 0.526 nan 8.270 nan 0.000 0.440 167 L N 0.012 121.156 121.223 -0.132 0.000 2.093 167 L HA -0.075 4.265 4.340 0.001 0.000 0.208 167 L C 2.567 179.353 176.870 -0.141 0.000 1.085 167 L CA 1.504 56.273 54.840 -0.120 0.000 0.755 167 L CB -0.457 41.547 42.059 -0.092 0.000 0.904 167 L HN 0.154 nan 8.230 nan 0.000 0.435 168 R N 0.842 121.276 120.500 -0.110 0.000 2.096 168 R HA -0.220 4.121 4.340 0.001 0.000 0.235 168 R C 2.065 178.328 176.300 -0.062 0.000 1.127 168 R CA 1.846 57.908 56.100 -0.063 0.000 0.968 168 R CB -0.451 29.876 30.300 0.046 0.000 0.861 168 R HN 0.450 nan 8.270 nan 0.000 0.440 169 E N -0.169 119.995 120.200 -0.060 0.000 2.077 169 E HA -0.179 4.171 4.350 0.001 0.000 0.193 169 E C 1.857 178.421 176.600 -0.060 0.000 0.989 169 E CA 1.687 58.061 56.400 -0.044 0.000 0.800 169 E CB -0.141 29.534 29.700 -0.042 0.000 0.746 169 E HN 0.495 nan 8.360 nan 0.000 0.452 170 I N 1.460 121.977 120.570 -0.088 0.000 2.202 170 I HA -0.221 3.950 4.170 0.001 0.000 0.242 170 I C 2.576 178.614 176.117 -0.132 0.000 1.091 170 I CA 1.026 62.270 61.300 -0.094 0.000 1.368 170 I CB -0.300 37.642 38.000 -0.095 0.000 1.058 170 I HN 0.309 nan 8.210 nan 0.000 0.410 171 I N -1.079 119.356 120.570 -0.225 0.000 3.059 171 I HA 0.316 4.486 4.170 0.001 0.000 0.270 171 I C 1.034 177.067 176.117 -0.139 0.000 1.238 171 I CA 0.412 61.530 61.300 -0.302 0.000 1.478 171 I CB -0.767 36.798 38.000 -0.724 0.000 1.097 171 I HN 0.239 nan 8.210 nan 0.000 0.455 172 G N 1.570 110.320 108.800 -0.084 0.000 2.730 172 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 172 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 172 G C -0.014 174.883 174.900 -0.005 0.000 1.343 172 G CA -0.079 45.003 45.100 -0.029 0.000 0.826 172 G HN 0.249 nan 8.290 nan 0.000 0.582 173 Q N -0.217 119.593 119.800 0.017 0.000 2.311 173 Q HA -0.006 4.334 4.340 0.001 0.000 0.203 173 Q C 1.814 177.845 176.000 0.052 0.000 0.954 173 Q CA 1.704 57.528 55.803 0.035 0.000 0.885 173 Q CB 0.011 28.769 28.738 0.032 0.000 0.963 173 Q HN 0.702 nan 8.270 nan 0.000 0.471 174 D N 0.423 120.852 120.400 0.049 0.000 2.277 174 D HA 0.010 4.651 4.640 0.001 0.000 0.208 174 D C 0.290 176.648 176.300 0.097 0.000 0.962 174 D CA 0.267 54.304 54.000 0.063 0.000 0.865 174 D CB 0.245 41.072 40.800 0.044 0.000 0.939 174 D HN -0.031 nan 8.370 nan 0.000 0.510 175 S N 0.336 116.098 115.700 0.103 0.000 2.585 175 S HA 0.171 4.641 4.470 0.001 0.000 0.273 175 S C -0.184 174.558 174.600 0.236 0.000 1.339 175 S CA -0.527 57.778 58.200 0.174 0.000 1.028 175 S CB 0.743 64.036 63.200 0.156 0.000 0.906 175 S HN 0.059 nan 8.310 nan 0.000 0.528 176 F N 3.012 123.016 119.950 0.091 0.000 2.410 176 F HA 0.608 5.136 4.527 0.001 0.000 0.349 176 F C -0.702 175.194 175.800 0.160 0.000 1.117 176 F CA -1.203 56.849 58.000 0.086 0.000 1.104 176 F CB 0.697 39.712 39.000 0.024 0.000 1.122 176 F HN 0.324 nan 8.300 nan 0.000 0.483 177 L N 8.876 129.929 121.223 -0.283 0.000 2.376 177 L HA 0.616 4.957 4.340 0.001 0.000 0.275 177 L C -1.106 175.572 176.870 -0.320 0.000 0.987 177 L CA -0.677 54.072 54.840 -0.152 0.000 0.828 177 L CB 1.333 43.372 42.059 -0.033 0.000 1.249 177 L HN 0.577 nan 8.230 nan 0.000 0.409 178 I N 1.007 121.484 120.570 -0.155 0.000 2.693 178 I HA 0.831 5.002 4.170 0.001 0.000 0.303 178 I C -0.661 175.441 176.117 -0.025 0.000 1.025 178 I CA -0.543 60.676 61.300 -0.135 0.000 1.086 178 I CB 2.182 40.124 38.000 -0.095 0.000 1.268 178 I HN 0.630 nan 8.210 nan 0.000 0.440 179 S N 5.669 121.356 115.700 -0.021 0.000 2.677 179 S HA 0.652 5.122 4.470 0.001 0.000 0.283 179 S C -2.841 171.766 174.600 0.010 0.000 1.159 179 S CA -1.059 57.147 58.200 0.009 0.000 1.001 179 S CB 1.806 65.019 63.200 0.022 0.000 1.032 179 S HN 0.668 nan 8.310 nan 0.000 0.487 180 P HA 0.611 nan 4.420 nan 0.000 0.285 180 P C 0.461 177.777 177.300 0.028 0.000 1.285 180 P CA 0.009 63.120 63.100 0.018 0.000 0.854 180 P CB 1.285 32.997 31.700 0.020 0.000 1.180 181 G N -1.336 107.478 108.800 0.023 0.000 2.148 181 G HA2 -0.139 3.821 3.960 0.001 0.000 0.203 181 G HA3 -0.139 3.821 3.960 0.001 0.000 0.203 181 G C -0.302 174.605 174.900 0.012 0.000 0.993 181 G CA -0.248 44.867 45.100 0.025 0.000 0.661 181 G HN 0.473 nan 8.290 nan 0.000 0.518 182 V N 0.797 120.713 119.914 0.004 0.000 2.498 182 V HA 0.661 4.782 4.120 0.001 0.000 0.279 182 V C 1.574 177.656 176.094 -0.020 0.000 1.048 182 V CA 1.277 63.575 62.300 -0.005 0.000 0.967 182 V CB 0.555 32.375 31.823 -0.005 0.000 0.988 182 V HN 1.958 nan 8.190 nan 0.000 0.473 183 G N 4.928 113.715 108.800 -0.022 0.000 3.226 183 G HA2 -0.216 3.744 3.960 0.001 0.000 0.270 183 G HA3 -0.216 3.744 3.960 0.001 0.000 0.270 183 G C 1.165 176.043 174.900 -0.036 0.000 1.592 183 G CA 0.364 45.443 45.100 -0.036 0.000 1.055 183 G HN 1.331 nan 8.290 nan 0.000 0.582 184 A N -0.097 122.693 122.820 -0.051 0.000 1.917 184 A HA -0.051 4.269 4.320 0.001 0.000 0.219 184 A C 2.219 179.791 177.584 -0.021 0.000 1.182 184 A CA 2.619 54.629 52.037 -0.046 0.000 0.633 184 A CB -0.584 18.375 19.000 -0.068 0.000 0.819 184 A HN 0.777 nan 8.150 nan 0.000 0.448 185 Q N -2.108 117.686 119.800 -0.010 0.000 2.444 185 Q HA 0.262 4.603 4.340 0.001 0.000 0.206 185 Q C 1.217 177.220 176.000 0.005 0.000 0.948 185 Q CA 0.447 56.255 55.803 0.007 0.000 0.946 185 Q CB 0.176 28.928 28.738 0.023 0.000 1.027 185 Q HN 0.913 nan 8.270 nan 0.000 0.513 186 G N 0.018 108.817 108.800 -0.002 0.000 2.218 186 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 186 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 186 G C 0.397 175.298 174.900 0.002 0.000 0.994 186 G CA -0.478 44.621 45.100 -0.002 0.000 0.637 186 G HN 0.513 nan 8.290 nan 0.000 0.505 187 G N 0.011 108.814 108.800 0.005 0.000 2.544 187 G HA2 0.453 4.413 3.960 0.001 0.000 0.242 187 G HA3 0.453 4.413 3.960 0.001 0.000 0.242 187 G C -0.539 174.365 174.900 0.006 0.000 1.247 187 G CA 0.665 45.771 45.100 0.011 0.000 0.840 187 G HN 0.420 nan 8.290 nan 0.000 0.578 188 D N 1.234 121.642 120.400 0.013 0.000 2.193 188 D HA 0.424 5.065 4.640 0.001 0.000 0.244 188 D C -1.403 174.902 176.300 0.008 0.000 1.064 188 D CA -1.814 52.191 54.000 0.007 0.000 0.845 188 D CB 2.286 43.092 40.800 0.010 0.000 1.148 188 D HN 0.022 nan 8.370 nan 0.000 0.464 189 P HA -0.059 nan 4.420 nan 0.000 0.213 189 P C 1.341 178.638 177.300 -0.005 0.000 1.170 189 P CA 1.313 64.411 63.100 -0.003 0.000 0.898 189 P CB 0.081 31.774 31.700 -0.011 0.000 0.787 190 G N 0.042 108.835 108.800 -0.012 0.000 2.446 190 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 190 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 190 G C 1.543 176.424 174.900 -0.033 0.000 1.168 190 G CA 0.758 45.844 45.100 -0.023 0.000 0.771 190 G HN 0.203 nan 8.290 nan 0.000 0.551 191 E N 0.318 120.512 120.200 -0.010 0.000 2.110 191 E HA -0.089 4.262 4.350 0.001 0.000 0.193 191 E C 2.799 179.422 176.600 0.038 0.000 0.988 191 E CA 1.383 57.787 56.400 0.006 0.000 0.804 191 E CB -0.703 29.027 29.700 0.050 0.000 0.745 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 T N 1.692 116.280 114.554 0.057 0.000 2.821 192 T HA -0.058 4.292 4.350 0.001 0.000 0.267 192 T C 1.934 176.668 174.700 0.057 0.000 1.046 192 T CA 0.630 62.790 62.100 0.099 0.000 1.139 192 T CB -0.120 68.785 68.868 0.062 0.000 0.871 192 T HN 0.103 nan 8.240 nan 0.000 0.454 193 L N 0.540 121.755 121.223 -0.012 0.000 2.622 193 L HA 0.108 4.448 4.340 0.001 0.000 0.233 193 L C 2.502 179.292 176.870 -0.133 0.000 1.156 193 L CA 0.465 55.279 54.840 -0.043 0.000 0.866 193 L CB -0.336 41.705 42.059 -0.031 0.000 0.980 193 L HN 0.152 nan 8.230 nan 0.000 0.448 194 R N -0.754 119.582 120.500 -0.274 0.000 2.148 194 R HA -0.042 4.299 4.340 0.001 0.000 0.223 194 R C 1.405 177.256 176.300 -0.748 0.000 1.088 194 R CA 1.289 57.039 56.100 -0.583 0.000 0.985 194 R CB 0.059 29.798 30.300 -0.934 0.000 0.880 194 R HN 0.316 nan 8.270 nan 0.000 0.451 195 F N -0.921 119.021 119.950 -0.013 0.000 2.619 195 F HA 0.360 4.888 4.527 0.001 0.000 0.281 195 F C 0.957 176.740 175.800 -0.029 0.000 1.065 195 F CA -0.591 57.397 58.000 -0.019 0.000 1.304 195 F CB 0.137 39.124 39.000 -0.022 0.000 1.059 195 F HN -0.149 nan 8.300 nan 0.000 0.648 196 A N 0.510 123.407 122.820 0.129 0.000 2.293 196 A HA 0.271 4.591 4.320 0.001 0.000 0.302 196 A C 0.618 178.191 177.584 -0.019 0.000 1.119 196 A CA -0.359 51.697 52.037 0.031 0.000 0.823 196 A CB 0.254 19.264 19.000 0.015 0.000 1.097 196 A HN 0.225 nan 8.150 nan 0.000 0.491 197 D N 0.185 120.530 120.400 -0.091 0.000 2.213 197 D HA 0.235 4.876 4.640 0.001 0.000 0.205 197 D C 0.639 176.927 176.300 -0.020 0.000 0.961 197 D CA 1.740 55.716 54.000 -0.040 0.000 0.853 197 D CB 0.290 41.067 40.800 -0.039 0.000 0.967 197 D HN 0.667 nan 8.370 nan 0.000 0.496 198 A N 0.555 123.311 122.820 -0.107 0.000 2.572 198 A HA 0.603 4.923 4.320 0.001 0.000 0.295 198 A C -0.863 176.702 177.584 -0.033 0.000 1.072 198 A CA -0.806 51.217 52.037 -0.023 0.000 0.691 198 A CB 1.299 20.324 19.000 0.043 0.000 1.291 198 A HN 0.105 nan 8.150 nan 0.000 0.404 199 I N -0.808 119.763 120.570 0.001 0.000 2.525 199 I HA 0.736 4.906 4.170 0.001 0.000 0.301 199 I C -0.836 175.283 176.117 0.003 0.000 0.992 199 I CA -0.839 60.461 61.300 0.000 0.000 1.162 199 I CB 1.561 39.565 38.000 0.006 0.000 1.332 199 I HN 0.469 nan 8.210 nan 0.000 0.458 200 I N 5.436 126.005 120.570 -0.002 0.000 2.336 200 I HA 0.459 4.629 4.170 0.001 0.000 0.292 200 I C -0.658 175.462 176.117 0.004 0.000 0.991 200 I CA -0.803 60.496 61.300 -0.001 0.000 1.227 200 I CB 1.859 39.852 38.000 -0.013 0.000 1.366 200 I HN 0.353 nan 8.210 nan 0.000 0.466 201 V N 5.572 125.492 119.914 0.010 0.000 2.577 201 V HA 0.541 4.661 4.120 0.001 0.000 0.303 201 V C 0.468 176.571 176.094 0.016 0.000 1.042 201 V CA -0.320 61.979 62.300 -0.003 0.000 0.872 201 V CB 1.400 33.213 31.823 -0.016 0.000 0.998 201 V HN 0.964 nan 8.190 nan 0.000 0.423 202 G N 3.112 111.904 108.800 -0.013 0.000 2.529 202 G HA2 0.118 4.078 3.960 0.001 0.000 0.220 202 G HA3 0.118 4.078 3.960 0.001 0.000 0.220 202 G C 1.085 175.698 174.900 -0.478 0.000 1.976 202 G CA -0.118 44.990 45.100 0.013 0.000 0.789 202 G HN 0.542 nan 8.290 nan 0.000 0.695 203 R N 0.582 120.641 120.500 -0.735 0.000 2.117 203 R HA -0.072 4.269 4.340 0.001 0.000 0.243 203 R C 2.841 178.845 176.300 -0.494 0.000 1.143 203 R CA 1.610 57.145 56.100 -0.941 0.000 0.968 203 R CB -0.400 29.606 30.300 -0.489 0.000 0.863 203 R HN 0.296 nan 8.270 nan 0.000 0.444 204 S N 0.285 115.819 115.700 -0.277 0.000 2.419 204 S HA -0.099 4.371 4.470 0.001 0.000 0.235 204 S C 1.767 176.281 174.600 -0.142 0.000 1.019 204 S CA 1.052 59.153 58.200 -0.165 0.000 0.982 204 S CB -0.058 63.077 63.200 -0.109 0.000 0.789 204 S HN 0.254 nan 8.310 nan 0.000 0.490 205 I N -0.325 120.153 120.570 -0.153 0.000 2.899 205 I HA -0.010 4.161 4.170 0.001 0.000 0.257 205 I C 2.073 178.179 176.117 -0.018 0.000 1.115 205 I CA 0.485 61.744 61.300 -0.069 0.000 1.451 205 I CB -0.315 37.676 38.000 -0.015 0.000 1.251 205 I HN 0.361 nan 8.210 nan 0.000 0.456 206 Y N 0.903 121.202 120.300 -0.002 0.000 2.509 206 Y HA 0.123 4.674 4.550 0.001 0.000 0.293 206 Y C 1.647 177.551 175.900 0.008 0.000 1.133 206 Y CA 0.798 58.902 58.100 0.006 0.000 1.283 206 Y CB -0.883 37.586 38.460 0.015 0.000 1.001 206 Y HN 0.053 nan 8.280 nan 0.000 0.555 207 L N 0.538 121.731 121.223 -0.050 0.000 2.640 207 L HA 0.459 4.800 4.340 0.001 0.000 0.230 207 L C 1.309 178.176 176.870 -0.005 0.000 1.123 207 L CA -0.167 54.681 54.840 0.013 0.000 0.900 207 L CB -0.298 41.718 42.059 -0.072 0.000 1.146 207 L HN 0.259 nan 8.230 nan 0.000 0.484 208 A N 0.053 122.860 122.820 -0.021 0.000 2.425 208 A HA 0.019 4.340 4.320 0.001 0.000 0.242 208 A C 0.776 178.363 177.584 0.005 0.000 1.077 208 A CA -0.207 51.819 52.037 -0.019 0.000 0.781 208 A CB 0.261 19.242 19.000 -0.032 0.000 1.020 208 A HN 0.142 nan 8.150 nan 0.000 0.494 209 D N 0.065 120.465 120.400 0.000 0.000 2.178 209 D HA -0.073 4.567 4.640 0.001 0.000 0.201 209 D C 0.166 176.473 176.300 0.011 0.000 0.980 209 D CA 1.502 55.507 54.000 0.008 0.000 0.842 209 D CB 0.120 40.922 40.800 0.003 0.000 0.948 209 D HN 0.504 nan 8.370 nan 0.000 0.472 210 N N -0.581 118.121 118.700 0.003 0.000 2.716 210 N HA 0.145 4.886 4.740 0.001 0.000 0.253 210 N C -2.275 173.233 175.510 -0.004 0.000 1.170 210 N CA -1.723 51.331 53.050 0.005 0.000 0.807 210 N CB 1.801 40.288 38.487 0.000 0.000 1.183 210 N HN -0.268 nan 8.380 nan 0.000 0.524 211 P HA -0.113 nan 4.420 nan 0.000 0.216 211 P C 1.031 178.322 177.300 -0.016 0.000 1.153 211 P CA 1.473 64.578 63.100 0.008 0.000 0.858 211 P CB 0.373 32.099 31.700 0.044 0.000 0.789 212 A N -0.220 122.611 122.820 0.018 0.000 1.902 212 A HA -0.125 4.195 4.320 0.001 0.000 0.217 212 A C 2.313 179.814 177.584 -0.138 0.000 1.181 212 A CA 2.112 54.170 52.037 0.036 0.000 0.623 212 A CB -1.584 17.517 19.000 0.168 0.000 0.818 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.236 122.538 122.820 -0.078 0.000 1.930 213 A HA 0.208 4.529 4.320 0.001 0.000 0.217 213 A C 2.486 179.982 177.584 -0.148 0.000 1.175 213 A CA 1.931 53.906 52.037 -0.102 0.000 0.627 213 A CB -0.935 18.037 19.000 -0.046 0.000 0.815 213 A HN 1.004 nan 8.150 nan 0.000 0.443 214 A N -0.040 122.707 122.820 -0.122 0.000 1.877 214 A HA 0.168 4.488 4.320 0.001 0.000 0.216 214 A C 2.513 179.991 177.584 -0.176 0.000 1.186 214 A CA 2.082 54.048 52.037 -0.119 0.000 0.620 214 A CB -1.033 17.916 19.000 -0.085 0.000 0.822 214 A HN 1.024 nan 8.150 nan 0.000 0.443 215 A N -0.155 122.519 122.820 -0.243 0.000 1.902 215 A HA 0.168 4.488 4.320 0.001 0.000 0.217 215 A C 2.506 179.781 177.584 -0.515 0.000 1.181 215 A CA 2.095 53.938 52.037 -0.323 0.000 0.623 215 A CB -1.027 17.791 19.000 -0.305 0.000 0.818 215 A HN 1.071 nan 8.150 nan 0.000 0.443 216 A N -0.501 121.846 122.820 -0.788 0.000 1.933 216 A HA 0.120 4.440 4.320 0.001 0.000 0.218 216 A C 2.382 179.813 177.584 -0.255 0.000 1.175 216 A CA 1.897 53.549 52.037 -0.643 0.000 0.628 216 A CB -1.320 17.384 19.000 -0.494 0.000 0.814 216 A HN 0.729 nan 8.150 nan 0.000 0.444 217 G N -0.140 108.540 108.800 -0.199 0.000 2.422 217 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 217 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 217 G C 1.509 176.355 174.900 -0.090 0.000 1.146 217 G CA 1.084 46.116 45.100 -0.112 0.000 0.769 217 G HN 0.479 nan 8.290 nan 0.000 0.547 218 I N 0.512 121.018 120.570 -0.106 0.000 2.252 218 I HA -0.073 4.098 4.170 0.001 0.000 0.245 218 I C 2.573 178.660 176.117 -0.049 0.000 1.102 218 I CA 0.696 61.954 61.300 -0.069 0.000 1.385 218 I CB -0.116 37.844 38.000 -0.067 0.000 1.064 218 I HN 0.121 nan 8.210 nan 0.000 0.414 219 I N 0.410 120.944 120.570 -0.060 0.000 2.361 219 I HA -0.280 3.891 4.170 0.001 0.000 0.251 219 I C 2.564 178.680 176.117 -0.002 0.000 1.133 219 I CA 1.359 62.653 61.300 -0.009 0.000 1.413 219 I CB -0.375 37.644 38.000 0.032 0.000 1.073 219 I HN 0.364 nan 8.210 nan 0.000 0.424 220 E N 1.039 121.226 120.200 -0.021 0.000 2.076 220 E HA -0.176 4.175 4.350 0.001 0.000 0.190 220 E C 2.218 178.810 176.600 -0.012 0.000 0.979 220 E CA 1.326 57.720 56.400 -0.010 0.000 0.807 220 E CB 0.097 29.787 29.700 -0.017 0.000 0.761 220 E HN 0.456 nan 8.360 nan 0.000 0.454 221 S N 0.774 116.461 115.700 -0.021 0.000 2.500 221 S HA -0.085 4.386 4.470 0.001 0.000 0.239 221 S C 1.341 175.932 174.600 -0.014 0.000 0.989 221 S CA 0.630 58.819 58.200 -0.019 0.000 0.951 221 S CB -0.836 62.349 63.200 -0.024 0.000 0.759 221 S HN 0.396 nan 8.310 nan 0.000 0.523 222 I N 0.000 120.564 120.570 -0.010 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 222 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494