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 3f7p_1_A DATA FIRST_RESID 60 DATA SEQUENCE VIRIADERDR VQKKTFTKWV NKHLIKAQRH ISDLYEDLRD GHNLISLLEV DATA SEQUENCE LSGDSLPREK GRMRFHKLQN VQIALDYLRH RQVKLVNIRN DDIADGNPKL DATA SEQUENCE TLGLIWTIIL HFQISDIQVS GQSEDMTAKE KLLLWSQRMV EGYQGLRCDN DATA SEQUENCE FTSSWRDGRL FNAIIHRHKP LLIDMNKVYR QTNLENLDQA FSVAERDLGV DATA SEQUENCE TRLLDPEDVD VPQPDEKSII TYVSSLYDAM P 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 60 V HA 0.000 nan 4.120 nan 0.000 0.244 60 V C 0.000 176.091 176.094 -0.005 0.000 1.182 60 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 60 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 61 I N 2.417 122.984 120.570 -0.005 0.000 2.693 61 I HA 0.927 5.098 4.170 0.001 0.000 0.303 61 I C -0.299 175.815 176.117 -0.005 0.000 1.025 61 I CA -0.420 60.877 61.300 -0.006 0.000 1.086 61 I CB 2.162 40.158 38.000 -0.006 0.000 1.268 61 I HN 0.548 nan 8.210 nan 0.000 0.440 62 R N 3.615 124.111 120.500 -0.006 0.000 2.906 62 R HA 0.607 4.947 4.340 0.001 0.000 0.258 62 R C -1.074 175.222 176.300 -0.005 0.000 1.156 62 R CA -1.093 55.004 56.100 -0.005 0.000 0.996 62 R CB 1.782 32.080 30.300 -0.004 0.000 1.259 62 R HN 0.722 nan 8.270 nan 0.000 0.462 63 I N 1.517 122.085 120.570 -0.004 0.000 2.634 63 I HA 0.178 4.349 4.170 0.001 0.000 0.284 63 I C 1.020 177.134 176.117 -0.005 0.000 1.124 63 I CA -0.322 60.977 61.300 -0.003 0.000 1.417 63 I CB 0.638 38.638 38.000 -0.001 0.000 1.396 63 I HN 0.521 nan 8.210 nan 0.000 0.571 64 A N 4.213 127.030 122.820 -0.005 0.000 2.613 64 A HA -0.095 4.226 4.320 0.001 0.000 0.230 64 A C 0.306 177.884 177.584 -0.010 0.000 1.051 64 A CA 0.045 52.077 52.037 -0.008 0.000 0.754 64 A CB -0.107 18.892 19.000 -0.003 0.000 0.979 64 A HN 0.812 nan 8.150 nan 0.000 0.510 65 D N 0.680 121.070 120.400 -0.016 0.000 2.443 65 D HA 0.006 4.646 4.640 0.001 0.000 0.239 65 D C 1.202 177.489 176.300 -0.021 0.000 1.136 65 D CA 0.025 54.013 54.000 -0.019 0.000 0.879 65 D CB 0.608 41.392 40.800 -0.026 0.000 1.195 65 D HN 0.533 nan 8.370 nan 0.000 0.443 66 E N 3.034 123.223 120.200 -0.018 0.000 2.160 66 E HA -0.194 4.156 4.350 0.001 0.000 0.195 66 E C 1.873 178.452 176.600 -0.035 0.000 0.991 66 E CA 0.833 57.221 56.400 -0.020 0.000 0.810 66 E CB 0.095 29.788 29.700 -0.012 0.000 0.742 66 E HN 0.451 nan 8.360 nan 0.000 0.466 67 R N 0.529 121.004 120.500 -0.042 0.000 2.120 67 R HA -0.108 4.232 4.340 0.001 0.000 0.234 67 R C 1.839 178.078 176.300 -0.101 0.000 1.123 67 R CA 1.312 57.372 56.100 -0.067 0.000 0.975 67 R CB 0.019 30.282 30.300 -0.063 0.000 0.866 67 R HN 0.088 nan 8.270 nan 0.000 0.446 68 D N -0.397 119.955 120.400 -0.079 0.000 2.183 68 D HA -0.110 4.530 4.640 0.001 0.000 0.203 68 D C 1.734 177.995 176.300 -0.065 0.000 0.969 68 D CA 0.727 54.678 54.000 -0.081 0.000 0.842 68 D CB -0.076 40.702 40.800 -0.037 0.000 0.957 68 D HN 0.156 nan 8.370 nan 0.000 0.484 69 R N 0.796 121.269 120.500 -0.045 0.000 2.081 69 R HA -0.098 4.243 4.340 0.001 0.000 0.235 69 R C 2.165 178.413 176.300 -0.087 0.000 1.131 69 R CA 0.933 57.006 56.100 -0.045 0.000 0.960 69 R CB -0.231 30.053 30.300 -0.027 0.000 0.856 69 R HN 0.089 nan 8.270 nan 0.000 0.436 70 V N 0.440 120.295 119.914 -0.098 0.000 2.488 70 V HA -0.173 3.947 4.120 0.001 0.000 0.246 70 V C 2.167 178.151 176.094 -0.184 0.000 1.046 70 V CA 1.957 64.189 62.300 -0.113 0.000 1.053 70 V CB -0.162 31.610 31.823 -0.085 0.000 0.679 70 V HN 0.465 nan 8.190 nan 0.000 0.458 71 Q N 0.104 119.744 119.800 -0.268 0.000 2.084 71 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 71 Q C 2.393 178.038 176.000 -0.592 0.000 0.978 71 Q CA 2.280 57.767 55.803 -0.526 0.000 0.844 71 Q CB -0.287 28.083 28.738 -0.613 0.000 0.898 71 Q HN 0.707 nan 8.270 nan 0.000 0.426 72 K N 0.474 120.673 120.400 -0.334 0.000 2.097 72 K HA -0.208 4.113 4.320 0.001 0.000 0.206 72 K C 2.071 178.575 176.600 -0.161 0.000 1.049 72 K CA 1.497 57.636 56.287 -0.245 0.000 0.933 72 K CB -0.030 32.327 32.500 -0.239 0.000 0.717 72 K HN 0.063 nan 8.250 nan 0.000 0.442 73 K N -0.191 120.127 120.400 -0.136 0.000 2.076 73 K HA -0.066 4.254 4.320 0.001 0.000 0.204 73 K C 1.842 178.432 176.600 -0.017 0.000 1.051 73 K CA 1.595 57.835 56.287 -0.077 0.000 0.949 73 K CB -0.004 32.451 32.500 -0.076 0.000 0.726 73 K HN 0.058 nan 8.250 nan 0.000 0.443 74 T N 1.189 115.727 114.554 -0.027 0.000 2.652 74 T HA -0.145 4.206 4.350 0.001 0.000 0.267 74 T C 1.485 176.369 174.700 0.305 0.000 1.039 74 T CA 1.505 63.656 62.100 0.086 0.000 1.153 74 T CB -0.320 68.587 68.868 0.065 0.000 0.863 74 T HN 0.123 nan 8.240 nan 0.000 0.428 75 F N 1.824 121.799 119.950 0.041 0.000 2.216 75 F HA -0.063 4.464 4.527 0.001 0.000 0.300 75 F C 2.757 178.647 175.800 0.149 0.000 1.085 75 F CA 0.573 58.636 58.000 0.105 0.000 1.326 75 F CB -1.746 37.298 39.000 0.074 0.000 1.027 75 F HN 0.174 nan 8.300 nan 0.000 0.497 76 T N -0.425 114.272 114.554 0.238 0.000 2.770 76 T HA -0.155 4.196 4.350 0.001 0.000 0.263 76 T C 2.027 176.777 174.700 0.083 0.000 1.039 76 T CA 1.252 63.413 62.100 0.102 0.000 1.142 76 T CB -0.151 68.710 68.868 -0.012 0.000 0.868 76 T HN 0.121 nan 8.240 nan 0.000 0.435 77 K N -0.119 120.335 120.400 0.090 0.000 2.103 77 K HA -0.128 4.192 4.320 0.001 0.000 0.207 77 K C 1.966 178.608 176.600 0.070 0.000 1.048 77 K CA 1.317 57.638 56.287 0.056 0.000 0.930 77 K CB -0.188 32.338 32.500 0.042 0.000 0.716 77 K HN 0.407 nan 8.250 nan 0.000 0.444 78 W N 0.761 122.046 121.300 -0.025 0.000 2.355 78 W HA -0.213 4.447 4.660 0.001 0.000 0.309 78 W C 1.657 178.107 176.519 -0.115 0.000 1.206 78 W CA 1.145 58.447 57.345 -0.072 0.000 1.284 78 W CB -0.306 29.160 29.460 0.009 0.000 1.145 78 W HN -0.250 nan 8.180 nan 0.000 0.502 79 V N 1.599 121.623 119.914 0.183 0.000 2.332 79 V HA -0.369 3.751 4.120 0.001 0.000 0.248 79 V C 2.167 178.162 176.094 -0.165 0.000 1.055 79 V CA 2.291 64.597 62.300 0.010 0.000 1.038 79 V CB -1.079 30.827 31.823 0.139 0.000 0.651 79 V HN 0.240 nan 8.190 nan 0.000 0.450 80 N N 0.130 118.748 118.700 -0.137 0.000 2.188 80 N HA -0.161 4.579 4.740 0.001 0.000 0.184 80 N C 1.847 177.253 175.510 -0.174 0.000 1.018 80 N CA 1.183 54.154 53.050 -0.131 0.000 0.858 80 N CB -0.395 38.040 38.487 -0.087 0.000 0.989 80 N HN 0.486 nan 8.380 nan 0.000 0.426 81 K N 0.359 120.573 120.400 -0.310 0.000 2.113 81 K HA -0.194 4.127 4.320 0.001 0.000 0.208 81 K C 1.272 177.586 176.600 -0.477 0.000 1.047 81 K CA 1.360 57.388 56.287 -0.431 0.000 0.928 81 K CB 0.001 32.108 32.500 -0.656 0.000 0.716 81 K HN 0.369 nan 8.250 nan 0.000 0.446 82 H N -0.029 118.821 119.070 -0.366 0.000 2.399 82 H HA 0.040 4.596 4.556 0.001 0.000 0.300 82 H C 2.242 177.433 175.328 -0.227 0.000 1.048 82 H CA 0.761 56.601 56.048 -0.348 0.000 1.370 82 H CB -0.137 29.314 29.762 -0.518 0.000 1.428 82 H HN 0.143 nan 8.280 nan 0.000 0.534 83 L N 0.609 121.780 121.223 -0.087 0.000 2.131 83 L HA -0.121 4.219 4.340 0.001 0.000 0.210 83 L C 2.541 179.387 176.870 -0.039 0.000 1.092 83 L CA 0.801 55.605 54.840 -0.060 0.000 0.759 83 L CB -0.278 41.749 42.059 -0.053 0.000 0.903 83 L HN 0.180 nan 8.230 nan 0.000 0.435 84 I N 0.149 120.697 120.570 -0.036 0.000 2.567 84 I HA -0.296 3.874 4.170 0.001 0.000 0.257 84 I C 2.235 178.330 176.117 -0.036 0.000 1.184 84 I CA 1.225 62.512 61.300 -0.021 0.000 1.451 84 I CB -0.016 37.973 38.000 -0.018 0.000 1.089 84 I HN 0.276 nan 8.210 nan 0.000 0.441 85 K N 0.719 121.090 120.400 -0.047 0.000 2.280 85 K HA -0.083 4.238 4.320 0.001 0.000 0.202 85 K C 1.425 177.998 176.600 -0.045 0.000 1.047 85 K CA 1.256 57.515 56.287 -0.046 0.000 0.942 85 K CB -0.075 32.396 32.500 -0.049 0.000 0.739 85 K HN 0.365 nan 8.250 nan 0.000 0.457 86 A N 0.476 123.269 122.820 -0.046 0.000 2.500 86 A HA 0.089 4.410 4.320 0.001 0.000 0.267 86 A C -0.248 177.315 177.584 -0.034 0.000 1.290 86 A CA -0.249 51.762 52.037 -0.044 0.000 0.928 86 A CB 0.266 19.234 19.000 -0.053 0.000 1.066 86 A HN 0.223 nan 8.150 nan 0.000 0.516 87 Q N -0.366 119.418 119.800 -0.028 0.000 2.487 87 Q HA -0.160 4.181 4.340 0.001 0.000 0.279 87 Q C -0.183 175.813 176.000 -0.007 0.000 1.228 87 Q CA 1.107 56.898 55.803 -0.020 0.000 0.873 87 Q CB -1.345 27.378 28.738 -0.026 0.000 1.260 87 Q HN 0.680 nan 8.270 nan 0.000 0.471 88 R N 0.274 120.777 120.500 0.006 0.000 2.854 88 R HA 0.710 5.050 4.340 0.001 0.000 0.271 88 R C -0.619 175.736 176.300 0.092 0.000 0.996 88 R CA -0.694 55.424 56.100 0.029 0.000 0.961 88 R CB 1.804 32.104 30.300 0.001 0.000 1.182 88 R HN 0.323 nan 8.270 nan 0.000 0.479 89 H N 1.833 120.887 119.070 -0.028 0.000 3.099 89 H HA 0.304 4.861 4.556 0.001 0.000 0.342 89 H C -1.023 174.298 175.328 -0.012 0.000 1.054 89 H CA -0.497 55.535 56.048 -0.025 0.000 1.328 89 H CB 1.561 31.306 29.762 -0.028 0.000 1.876 89 H HN 0.652 nan 8.280 nan 0.000 0.495 90 I N 1.128 121.444 120.570 -0.423 0.000 2.577 90 I HA 0.456 4.627 4.170 0.001 0.000 0.305 90 I C 0.093 175.984 176.117 -0.376 0.000 0.986 90 I CA -0.422 60.717 61.300 -0.269 0.000 1.189 90 I CB 2.129 40.039 38.000 -0.150 0.000 1.355 90 I HN 0.335 nan 8.210 nan 0.000 0.476 91 S N 0.872 116.493 115.700 -0.131 0.000 2.641 91 S HA 0.105 4.576 4.470 0.001 0.000 0.239 91 S C 0.065 174.626 174.600 -0.065 0.000 1.081 91 S CA 0.276 58.443 58.200 -0.055 0.000 0.904 91 S CB 0.153 63.374 63.200 0.036 0.000 0.803 91 S HN 0.864 nan 8.310 nan 0.000 0.510 92 D N 1.273 121.638 120.400 -0.057 0.000 2.471 92 D HA 0.240 4.880 4.640 0.001 0.000 0.245 92 D C 0.510 176.758 176.300 -0.087 0.000 1.116 92 D CA -0.378 53.574 54.000 -0.080 0.000 0.853 92 D CB 1.562 42.346 40.800 -0.027 0.000 1.123 92 D HN 0.141 nan 8.370 nan 0.000 0.540 93 L N 4.728 125.842 121.223 -0.183 0.000 2.187 93 L HA -0.131 4.210 4.340 0.001 0.000 0.213 93 L C 0.938 177.820 176.870 0.020 0.000 1.100 93 L CA 1.579 56.347 54.840 -0.120 0.000 0.765 93 L CB -0.376 41.575 42.059 -0.180 0.000 0.904 93 L HN 0.468 nan 8.230 nan 0.000 0.437 94 Y N -1.135 119.185 120.300 0.034 0.000 2.490 94 Y HA 0.143 4.694 4.550 0.001 0.000 0.281 94 Y C 1.988 177.904 175.900 0.027 0.000 1.174 94 Y CA -0.181 57.938 58.100 0.031 0.000 1.295 94 Y CB -0.154 38.318 38.460 0.021 0.000 1.062 94 Y HN 0.269 nan 8.280 nan 0.000 0.522 95 E N -1.218 119.068 120.200 0.143 0.000 2.475 95 E HA 0.036 4.387 4.350 0.001 0.000 0.205 95 E C 0.666 177.308 176.600 0.070 0.000 0.822 95 E CA 0.447 56.904 56.400 0.095 0.000 1.240 95 E CB -0.057 29.686 29.700 0.072 0.000 1.222 95 E HN 0.228 nan 8.360 nan 0.000 0.581 96 D N 0.767 121.198 120.400 0.051 0.000 2.363 96 D HA 0.055 4.695 4.640 0.001 0.000 0.226 96 D C 1.338 177.667 176.300 0.048 0.000 1.020 96 D CA 0.359 54.383 54.000 0.039 0.000 0.892 96 D CB 0.276 41.082 40.800 0.009 0.000 0.900 96 D HN 0.136 nan 8.370 nan 0.000 0.531 97 L N -0.305 120.955 121.223 0.063 0.000 2.766 97 L HA 0.226 4.566 4.340 0.001 0.000 0.242 97 L C 1.991 178.895 176.870 0.057 0.000 1.136 97 L CA -0.127 54.751 54.840 0.064 0.000 0.933 97 L CB 0.373 42.480 42.059 0.080 0.000 1.241 97 L HN -0.135 nan 8.230 nan 0.000 0.522 98 R N 0.796 121.331 120.500 0.058 0.000 2.148 98 R HA -0.127 4.214 4.340 0.001 0.000 0.227 98 R C 1.328 177.645 176.300 0.028 0.000 1.103 98 R CA 1.518 57.645 56.100 0.046 0.000 0.983 98 R CB -0.377 29.953 30.300 0.049 0.000 0.874 98 R HN 0.422 nan 8.270 nan 0.000 0.451 99 D N -0.493 119.925 120.400 0.031 0.000 2.355 99 D HA 0.009 4.650 4.640 0.001 0.000 0.218 99 D C 1.333 177.574 176.300 -0.098 0.000 1.004 99 D CA 0.968 54.969 54.000 0.001 0.000 0.880 99 D CB 0.153 40.994 40.800 0.068 0.000 0.911 99 D HN 0.310 nan 8.370 nan 0.000 0.528 100 G N 0.558 109.329 108.800 -0.049 0.000 2.320 100 G HA2 -0.402 3.559 3.960 0.001 0.000 0.242 100 G HA3 -0.402 3.559 3.960 0.001 0.000 0.242 100 G C 1.208 176.069 174.900 -0.065 0.000 1.033 100 G CA 0.447 45.503 45.100 -0.074 0.000 0.620 100 G HN 0.435 nan 8.290 nan 0.000 0.517 101 H N 0.930 120.008 119.070 0.013 0.000 2.319 101 H HA -0.072 4.485 4.556 0.001 0.000 0.297 101 H C 2.643 177.962 175.328 -0.014 0.000 1.097 101 H CA 1.720 57.767 56.048 -0.002 0.000 1.285 101 H CB -0.217 29.544 29.762 -0.001 0.000 1.368 101 H HN 0.452 nan 8.280 nan 0.000 0.495 102 N N 0.706 119.476 118.700 0.116 0.000 2.188 102 N HA -0.088 4.653 4.740 0.001 0.000 0.184 102 N C 2.357 177.878 175.510 0.018 0.000 1.018 102 N CA 0.375 53.456 53.050 0.050 0.000 0.858 102 N CB -0.416 38.095 38.487 0.039 0.000 0.989 102 N HN 0.289 nan 8.380 nan 0.000 0.426 103 L N 0.812 122.048 121.223 0.022 0.000 2.012 103 L HA -0.136 4.205 4.340 0.001 0.000 0.210 103 L C 2.201 179.053 176.870 -0.031 0.000 1.073 103 L CA 0.975 55.820 54.840 0.008 0.000 0.748 103 L CB -0.373 41.700 42.059 0.023 0.000 0.891 103 L HN 0.122 nan 8.230 nan 0.000 0.431 104 I N -0.894 119.659 120.570 -0.027 0.000 2.142 104 I HA -0.305 3.865 4.170 0.001 0.000 0.240 104 I C 2.647 178.707 176.117 -0.095 0.000 1.078 104 I CA 1.357 62.619 61.300 -0.064 0.000 1.343 104 I CB -0.291 37.694 38.000 -0.025 0.000 1.046 104 I HN 0.179 nan 8.210 nan 0.000 0.405 105 S N 0.827 116.496 115.700 -0.052 0.000 2.370 105 S HA -0.200 4.271 4.470 0.001 0.000 0.226 105 S C 1.907 176.435 174.600 -0.120 0.000 1.033 105 S CA 1.364 59.520 58.200 -0.074 0.000 1.011 105 S CB -0.470 62.705 63.200 -0.041 0.000 0.852 105 S HN 0.310 nan 8.310 nan 0.000 0.457 106 L N 1.885 123.040 121.223 -0.113 0.000 2.012 106 L HA -0.042 4.299 4.340 0.001 0.000 0.210 106 L C 1.940 178.648 176.870 -0.270 0.000 1.073 106 L CA 1.673 56.418 54.840 -0.159 0.000 0.748 106 L CB -0.617 41.388 42.059 -0.090 0.000 0.891 106 L HN 0.290 nan 8.230 nan 0.000 0.431 107 L N -0.923 120.141 121.223 -0.264 0.000 2.093 107 L HA -0.182 4.159 4.340 0.001 0.000 0.208 107 L C 2.515 179.149 176.870 -0.393 0.000 1.085 107 L CA 1.306 55.917 54.840 -0.383 0.000 0.755 107 L CB -0.666 41.167 42.059 -0.377 0.000 0.904 107 L HN 0.358 nan 8.230 nan 0.000 0.435 108 E N -0.170 119.851 120.200 -0.298 0.000 2.077 108 E HA -0.194 4.156 4.350 0.001 0.000 0.193 108 E C 2.287 178.765 176.600 -0.203 0.000 0.989 108 E CA 1.361 57.623 56.400 -0.230 0.000 0.800 108 E CB -0.059 29.544 29.700 -0.161 0.000 0.746 108 E HN 0.270 nan 8.360 nan 0.000 0.452 109 V N 1.360 121.142 119.914 -0.221 0.000 2.358 109 V HA -0.229 3.891 4.120 0.001 0.000 0.246 109 V C 2.269 178.188 176.094 -0.292 0.000 1.047 109 V CA 1.345 63.516 62.300 -0.216 0.000 1.035 109 V CB -0.348 31.353 31.823 -0.203 0.000 0.658 109 V HN 0.254 nan 8.190 nan 0.000 0.452 110 L N 0.562 121.519 121.223 -0.443 0.000 2.072 110 L HA -0.100 4.241 4.340 0.001 0.000 0.205 110 L C 2.486 179.174 176.870 -0.303 0.000 1.079 110 L CA 1.891 56.378 54.840 -0.588 0.000 0.752 110 L CB -0.459 40.916 42.059 -1.141 0.000 0.906 110 L HN 0.554 nan 8.230 nan 0.000 0.436 111 S N -1.621 113.971 115.700 -0.181 0.000 2.502 111 S HA 0.172 4.643 4.470 0.001 0.000 0.215 111 S C 1.590 176.216 174.600 0.044 0.000 1.009 111 S CA 0.397 58.662 58.200 0.109 0.000 0.908 111 S CB 0.789 64.183 63.200 0.324 0.000 0.801 111 S HN 0.476 nan 8.310 nan 0.000 0.505 112 G N 1.185 109.958 108.800 -0.044 0.000 2.184 112 G HA2 -0.230 3.730 3.960 0.001 0.000 0.264 112 G HA3 -0.230 3.730 3.960 0.001 0.000 0.264 112 G C -0.216 174.674 174.900 -0.018 0.000 0.975 112 G CA 0.392 45.471 45.100 -0.035 0.000 0.642 112 G HN 0.555 nan 8.290 nan 0.000 0.536 113 D N -0.194 120.201 120.400 -0.009 0.000 2.398 113 D HA 0.578 5.219 4.640 0.001 0.000 0.247 113 D C 0.302 176.570 176.300 -0.052 0.000 1.227 113 D CA 0.400 54.404 54.000 0.007 0.000 0.980 113 D CB 1.213 42.071 40.800 0.097 0.000 1.106 113 D HN 0.088 nan 8.370 nan 0.000 0.493 114 S N 0.034 115.716 115.700 -0.030 0.000 2.596 114 S HA 0.542 5.012 4.470 0.001 0.000 0.318 114 S C -1.217 173.359 174.600 -0.041 0.000 1.097 114 S CA -0.671 57.503 58.200 -0.043 0.000 1.080 114 S CB 0.048 63.234 63.200 -0.022 0.000 0.991 114 S HN 0.172 nan 8.310 nan 0.000 0.471 115 L N 6.382 127.563 121.223 -0.070 0.000 2.334 115 L HA 0.647 4.988 4.340 0.001 0.000 0.273 115 L C -1.835 175.022 176.870 -0.022 0.000 1.013 115 L CA -1.809 52.999 54.840 -0.054 0.000 0.816 115 L CB 1.033 43.021 42.059 -0.119 0.000 1.278 115 L HN 0.465 nan 8.230 nan 0.000 0.431 116 P HA 0.264 nan 4.420 nan 0.000 0.270 116 P C -1.331 175.979 177.300 0.017 0.000 1.223 116 P CA -0.460 62.646 63.100 0.010 0.000 0.785 116 P CB 0.541 32.251 31.700 0.018 0.000 0.923 117 R N 0.749 121.266 120.500 0.029 0.000 2.515 117 R HA 0.322 4.663 4.340 0.001 0.000 0.291 117 R C -0.491 175.836 176.300 0.046 0.000 1.046 117 R CA -0.677 55.453 56.100 0.049 0.000 0.914 117 R CB 1.727 32.092 30.300 0.109 0.000 1.191 117 R HN 0.384 nan 8.270 nan 0.000 0.435 118 E N 3.046 123.266 120.200 0.033 0.000 1.932 118 E HA 0.022 4.373 4.350 0.001 0.000 0.275 118 E C -0.639 175.967 176.600 0.009 0.000 1.159 118 E CA -0.106 56.314 56.400 0.032 0.000 0.905 118 E CB 0.943 30.692 29.700 0.082 0.000 1.059 118 E HN 0.264 nan 8.360 nan 0.000 0.400 119 K N 2.165 122.562 120.400 -0.006 0.000 2.278 119 K HA 0.231 4.551 4.320 0.001 0.000 0.289 119 K C 0.044 176.526 176.600 -0.197 0.000 1.080 119 K CA -0.180 56.107 56.287 -0.000 0.000 0.934 119 K CB 0.400 32.902 32.500 0.004 0.000 1.093 119 K HN 0.506 nan 8.250 nan 0.000 0.459 120 G N 2.211 110.869 108.800 -0.237 0.000 3.135 120 G HA2 0.353 4.313 3.960 0.001 0.000 0.278 120 G HA3 0.353 4.313 3.960 0.001 0.000 0.278 120 G C -0.172 174.691 174.900 -0.061 0.000 1.302 120 G CA -0.587 44.192 45.100 -0.535 0.000 0.880 120 G HN 0.590 nan 8.290 nan 0.000 0.574 121 R N -1.416 119.149 120.500 0.108 0.000 2.573 121 R HA 0.307 4.648 4.340 0.001 0.000 0.224 121 R C 0.967 177.374 176.300 0.179 0.000 0.904 121 R CA -0.114 56.065 56.100 0.131 0.000 0.995 121 R CB 0.502 30.854 30.300 0.086 0.000 1.430 121 R HN 0.355 nan 8.270 nan 0.000 0.631 122 M N 0.207 119.978 119.600 0.286 0.000 2.513 122 M HA 0.332 4.813 4.480 0.001 0.000 0.250 122 M C 1.359 177.745 176.300 0.143 0.000 1.145 122 M CA -0.319 55.089 55.300 0.179 0.000 0.948 122 M CB 0.643 33.331 32.600 0.146 0.000 1.405 122 M HN -0.122 nan 8.290 nan 0.000 0.546 123 R N -0.243 120.306 120.500 0.081 0.000 2.073 123 R HA -0.088 4.253 4.340 0.001 0.000 0.229 123 R C 1.932 178.253 176.300 0.035 0.000 1.120 123 R CA 1.540 57.665 56.100 0.041 0.000 0.967 123 R CB -0.180 30.118 30.300 -0.002 0.000 0.862 123 R HN 0.540 nan 8.270 nan 0.000 0.436 124 F N 1.057 120.924 119.950 -0.139 0.000 2.154 124 F HA -0.236 4.291 4.527 0.001 0.000 0.301 124 F C 1.663 177.336 175.800 -0.212 0.000 1.087 124 F CA 2.096 59.967 58.000 -0.215 0.000 1.274 124 F CB -0.271 38.524 39.000 -0.342 0.000 1.009 124 F HN 0.221 nan 8.300 nan 0.000 0.485 125 H N -1.472 117.737 119.070 0.232 0.000 2.415 125 H HA -0.004 4.553 4.556 0.000 0.000 0.297 125 H C 2.223 177.577 175.328 0.043 0.000 1.048 125 H CA 0.932 57.049 56.048 0.115 0.000 1.365 125 H CB -0.038 29.764 29.762 0.066 0.000 1.421 125 H HN 0.109 nan 8.280 nan 0.000 0.533 126 K N 0.776 121.257 120.400 0.134 0.000 1.991 126 K HA -0.157 4.163 4.320 0.001 0.000 0.212 126 K C 2.017 178.632 176.600 0.024 0.000 1.049 126 K CA 1.412 57.724 56.287 0.042 0.000 0.932 126 K CB -0.242 32.279 32.500 0.034 0.000 0.717 126 K HN 0.204 nan 8.250 nan 0.000 0.441 127 L N 0.792 122.031 121.223 0.026 0.000 2.042 127 L HA -0.265 4.076 4.340 0.001 0.000 0.210 127 L C 2.697 179.589 176.870 0.037 0.000 1.076 127 L CA 1.207 56.050 54.840 0.006 0.000 0.749 127 L CB -0.412 41.616 42.059 -0.050 0.000 0.893 127 L HN 0.237 nan 8.230 nan 0.000 0.432 128 Q N 0.298 120.152 119.800 0.089 0.000 2.020 128 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 128 Q C 2.018 178.049 176.000 0.051 0.000 0.982 128 Q CA 1.858 57.721 55.803 0.101 0.000 0.838 128 Q CB -0.125 28.711 28.738 0.162 0.000 0.899 128 Q HN 0.349 nan 8.270 nan 0.000 0.423 129 N N -1.073 117.637 118.700 0.016 0.000 2.120 129 N HA -0.126 4.615 4.740 0.001 0.000 0.188 129 N C 1.543 177.036 175.510 -0.028 0.000 1.024 129 N CA 1.318 54.341 53.050 -0.046 0.000 0.852 129 N CB -0.278 38.101 38.487 -0.180 0.000 1.003 129 N HN 0.080 nan 8.380 nan 0.000 0.424 130 V N 0.534 120.439 119.914 -0.015 0.000 2.343 130 V HA -0.208 3.912 4.120 0.001 0.000 0.247 130 V C 2.337 178.445 176.094 0.022 0.000 1.051 130 V CA 1.461 63.763 62.300 0.003 0.000 1.036 130 V CB -0.586 31.242 31.823 0.008 0.000 0.654 130 V HN 0.278 nan 8.190 nan 0.000 0.451 131 Q N 0.150 119.966 119.800 0.026 0.000 2.135 131 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 131 Q C 1.931 177.961 176.000 0.050 0.000 0.981 131 Q CA 1.881 57.706 55.803 0.037 0.000 0.856 131 Q CB -0.496 28.266 28.738 0.040 0.000 0.902 131 Q HN 0.670 nan 8.270 nan 0.000 0.425 132 I N -0.220 120.377 120.570 0.046 0.000 2.163 132 I HA -0.344 3.826 4.170 0.001 0.000 0.243 132 I C 2.185 178.351 176.117 0.082 0.000 1.085 132 I CA 1.183 62.517 61.300 0.057 0.000 1.347 132 I CB -0.610 37.410 38.000 0.034 0.000 1.044 132 I HN 0.277 nan 8.210 nan 0.000 0.408 133 A N 1.017 123.872 122.820 0.059 0.000 1.877 133 A HA -0.167 4.153 4.320 0.001 0.000 0.216 133 A C 2.309 179.969 177.584 0.126 0.000 1.186 133 A CA 1.479 53.562 52.037 0.077 0.000 0.620 133 A CB -0.910 18.115 19.000 0.042 0.000 0.822 133 A HN 0.386 nan 8.150 nan 0.000 0.443 134 L N -0.622 120.653 121.223 0.087 0.000 2.046 134 L HA -0.194 4.146 4.340 0.001 0.000 0.208 134 L C 2.155 179.074 176.870 0.082 0.000 1.077 134 L CA 1.515 56.401 54.840 0.076 0.000 0.747 134 L CB -0.800 41.288 42.059 0.049 0.000 0.896 134 L HN 0.310 nan 8.230 nan 0.000 0.432 135 D N -0.705 119.749 120.400 0.091 0.000 2.117 135 D HA -0.234 4.407 4.640 0.001 0.000 0.197 135 D C 1.903 178.271 176.300 0.114 0.000 0.987 135 D CA 1.200 55.253 54.000 0.090 0.000 0.829 135 D CB -0.278 40.574 40.800 0.086 0.000 0.961 135 D HN 0.288 nan 8.370 nan 0.000 0.460 136 Y N 1.411 121.733 120.300 0.036 0.000 2.114 136 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 136 Y C 2.200 178.126 175.900 0.044 0.000 1.165 136 Y CA 1.560 59.684 58.100 0.040 0.000 1.148 136 Y CB -0.346 38.137 38.460 0.038 0.000 0.972 136 Y HN -0.064 nan 8.280 nan 0.000 0.504 137 L N -0.324 120.970 121.223 0.117 0.000 2.056 137 L HA -0.215 4.126 4.340 0.001 0.000 0.207 137 L C 2.650 179.439 176.870 -0.134 0.000 1.078 137 L CA 1.499 56.319 54.840 -0.035 0.000 0.749 137 L CB -0.558 41.518 42.059 0.029 0.000 0.901 137 L HN 0.133 nan 8.230 nan 0.000 0.433 138 R N -0.983 119.484 120.500 -0.056 0.000 2.096 138 R HA -0.198 4.143 4.340 0.001 0.000 0.235 138 R C 2.230 178.480 176.300 -0.084 0.000 1.127 138 R CA 1.541 57.601 56.100 -0.066 0.000 0.968 138 R CB -0.499 29.785 30.300 -0.026 0.000 0.861 138 R HN 0.432 nan 8.270 nan 0.000 0.440 139 H N 0.265 119.243 119.070 -0.152 0.000 2.428 139 H HA 0.076 4.632 4.556 0.001 0.000 0.296 139 H C 1.388 176.589 175.328 -0.211 0.000 1.062 139 H CA 0.894 56.846 56.048 -0.160 0.000 1.350 139 H CB 0.343 30.015 29.762 -0.151 0.000 1.403 139 H HN -0.149 nan 8.280 nan 0.000 0.533 140 R N 0.811 121.213 120.500 -0.163 0.000 2.340 140 R HA -0.034 4.307 4.340 0.001 0.000 0.215 140 R C 0.047 176.230 176.300 -0.196 0.000 1.017 140 R CA 0.281 56.252 56.100 -0.214 0.000 1.111 140 R CB 0.064 30.144 30.300 -0.368 0.000 1.049 140 R HN 0.537 nan 8.270 nan 0.000 0.490 141 Q N -1.637 118.060 119.800 -0.172 0.000 2.452 141 Q HA -0.146 4.194 4.340 0.001 0.000 0.248 141 Q C -0.437 175.467 176.000 -0.160 0.000 0.874 141 Q CA 0.761 56.478 55.803 -0.143 0.000 1.208 141 Q CB -2.466 26.213 28.738 -0.097 0.000 1.569 141 Q HN 0.117 nan 8.270 nan 0.000 0.579 142 V N 1.889 121.658 119.914 -0.243 0.000 2.405 142 V HA 0.093 4.213 4.120 0.001 0.000 0.264 142 V C 1.000 177.010 176.094 -0.141 0.000 1.048 142 V CA 0.021 62.166 62.300 -0.258 0.000 0.966 142 V CB 0.882 32.459 31.823 -0.410 0.000 1.015 142 V HN 0.053 nan 8.190 nan 0.000 0.477 143 K N 5.873 126.215 120.400 -0.098 0.000 2.378 143 K HA 0.332 4.652 4.320 0.001 0.000 0.288 143 K C -0.607 175.968 176.600 -0.042 0.000 1.057 143 K CA -0.000 56.251 56.287 -0.059 0.000 0.971 143 K CB 0.475 32.951 32.500 -0.040 0.000 0.975 143 K HN 0.542 nan 8.250 nan 0.000 0.475 144 L N 4.490 125.696 121.223 -0.028 0.000 2.387 144 L HA 0.233 4.574 4.340 0.001 0.000 0.259 144 L C -0.374 176.498 176.870 0.002 0.000 1.050 144 L CA -0.734 54.102 54.840 -0.006 0.000 0.922 144 L CB 1.284 43.342 42.059 -0.001 0.000 1.280 144 L HN 0.325 nan 8.230 nan 0.000 0.449 145 V N 3.833 123.753 119.914 0.009 0.000 2.607 145 V HA 0.287 4.408 4.120 0.001 0.000 0.289 145 V C 0.846 176.950 176.094 0.016 0.000 1.053 145 V CA 0.077 62.383 62.300 0.010 0.000 0.996 145 V CB 1.343 33.172 31.823 0.011 0.000 0.995 145 V HN 0.956 nan 8.190 nan 0.000 0.476 146 N N 3.749 122.455 118.700 0.011 0.000 2.725 146 N HA -0.190 4.550 4.740 0.001 0.000 0.249 146 N C -0.675 174.844 175.510 0.014 0.000 1.103 146 N CA 1.233 54.289 53.050 0.010 0.000 0.707 146 N CB -0.989 37.505 38.487 0.012 0.000 1.043 146 N HN 0.604 nan 8.380 nan 0.000 0.553 147 I N 0.963 121.541 120.570 0.015 0.000 2.468 147 I HA 0.275 4.445 4.170 0.001 0.000 0.284 147 I C 0.339 176.464 176.117 0.013 0.000 1.038 147 I CA -0.591 60.720 61.300 0.018 0.000 1.083 147 I CB 1.477 39.495 38.000 0.030 0.000 1.223 147 I HN -0.118 nan 8.210 nan 0.000 0.443 148 R N 3.512 124.017 120.500 0.008 0.000 2.643 148 R HA 0.293 4.634 4.340 0.001 0.000 0.272 148 R C 0.970 177.273 176.300 0.005 0.000 0.995 148 R CA -0.705 55.397 56.100 0.002 0.000 1.032 148 R CB 0.999 31.294 30.300 -0.007 0.000 1.126 148 R HN 0.611 nan 8.270 nan 0.000 0.505 149 N N 1.418 120.119 118.700 0.002 0.000 2.223 149 N HA -0.217 4.523 4.740 0.001 0.000 0.185 149 N C 0.813 176.320 175.510 -0.005 0.000 1.016 149 N CA 1.853 54.905 53.050 0.003 0.000 0.863 149 N CB -0.386 38.102 38.487 0.002 0.000 0.983 149 N HN 0.635 nan 8.380 nan 0.000 0.429 150 D N 0.144 120.534 120.400 -0.018 0.000 2.224 150 D HA -0.145 4.496 4.640 0.001 0.000 0.205 150 D C 0.806 177.099 176.300 -0.013 0.000 0.965 150 D CA 0.710 54.695 54.000 -0.025 0.000 0.852 150 D CB -0.409 40.366 40.800 -0.042 0.000 0.947 150 D HN 0.127 nan 8.370 nan 0.000 0.494 151 D N 0.608 121.004 120.400 -0.006 0.000 2.117 151 D HA -0.094 4.547 4.640 0.001 0.000 0.197 151 D C 2.160 178.466 176.300 0.011 0.000 0.987 151 D CA 0.595 54.594 54.000 -0.000 0.000 0.829 151 D CB 0.113 40.916 40.800 0.004 0.000 0.961 151 D HN 0.261 nan 8.370 nan 0.000 0.460 152 I N 0.945 121.528 120.570 0.021 0.000 2.333 152 I HA -0.062 4.108 4.170 0.001 0.000 0.246 152 I C 2.461 178.597 176.117 0.032 0.000 1.106 152 I CA 0.451 61.773 61.300 0.036 0.000 1.411 152 I CB -1.336 36.689 38.000 0.043 0.000 1.082 152 I HN -0.143 nan 8.210 nan 0.000 0.420 153 A N 0.375 123.205 122.820 0.017 0.000 1.969 153 A HA -0.172 4.148 4.320 0.001 0.000 0.218 153 A C 1.742 179.335 177.584 0.015 0.000 1.169 153 A CA 1.667 53.713 52.037 0.014 0.000 0.635 153 A CB -0.429 18.572 19.000 0.001 0.000 0.810 153 A HN 0.337 nan 8.150 nan 0.000 0.445 154 D N -1.370 119.034 120.400 0.007 0.000 2.349 154 D HA 0.276 4.916 4.640 0.001 0.000 0.214 154 D C 1.124 177.429 176.300 0.009 0.000 1.063 154 D CA 0.983 54.985 54.000 0.004 0.000 0.847 154 D CB 0.114 40.909 40.800 -0.009 0.000 0.933 154 D HN 0.540 nan 8.370 nan 0.000 0.513 155 G N 2.125 110.936 108.800 0.019 0.000 2.256 155 G HA2 -0.290 3.671 3.960 0.001 0.000 0.272 155 G HA3 -0.290 3.671 3.960 0.001 0.000 0.272 155 G C 0.102 174.990 174.900 -0.020 0.000 1.076 155 G CA -0.247 44.869 45.100 0.026 0.000 0.882 155 G HN 0.259 nan 8.290 nan 0.000 0.497 156 N N 0.498 119.180 118.700 -0.029 0.000 2.427 156 N HA 0.217 4.958 4.740 0.001 0.000 0.269 156 N C -0.440 175.004 175.510 -0.110 0.000 1.235 156 N CA -1.376 51.632 53.050 -0.069 0.000 0.934 156 N CB 1.187 39.649 38.487 -0.042 0.000 1.121 156 N HN 0.141 nan 8.380 nan 0.000 0.480 157 P HA -0.065 nan 4.420 nan 0.000 0.216 157 P C 1.081 178.228 177.300 -0.255 0.000 1.153 157 P CA 1.135 63.893 63.100 -0.570 0.000 0.844 157 P CB 0.405 31.450 31.700 -1.091 0.000 0.787 158 K N 0.091 120.391 120.400 -0.167 0.000 2.002 158 K HA -0.046 4.274 4.320 0.001 0.000 0.209 158 K C 2.008 178.620 176.600 0.019 0.000 1.048 158 K CA 1.351 57.606 56.287 -0.054 0.000 0.930 158 K CB -1.295 31.172 32.500 -0.054 0.000 0.714 158 K HN 0.027 nan 8.250 nan 0.000 0.438 159 L N 0.020 121.248 121.223 0.009 0.000 2.191 159 L HA -0.164 4.177 4.340 0.001 0.000 0.212 159 L C 2.047 178.969 176.870 0.087 0.000 1.103 159 L CA 1.376 56.243 54.840 0.045 0.000 0.769 159 L CB -0.646 41.428 42.059 0.025 0.000 0.908 159 L HN 0.218 nan 8.230 nan 0.000 0.438 160 T N 0.093 114.705 114.554 0.097 0.000 2.812 160 T HA -0.072 4.278 4.350 0.001 0.000 0.264 160 T C 2.029 176.873 174.700 0.240 0.000 1.042 160 T CA 0.837 63.033 62.100 0.160 0.000 1.140 160 T CB -0.133 68.855 68.868 0.200 0.000 0.870 160 T HN 0.165 nan 8.240 nan 0.000 0.445 161 L N 0.787 122.176 121.223 0.277 0.000 1.990 161 L HA -0.139 4.202 4.340 0.001 0.000 0.213 161 L C 2.986 180.100 176.870 0.408 0.000 1.072 161 L CA 1.708 56.776 54.840 0.381 0.000 0.755 161 L CB -1.120 41.086 42.059 0.244 0.000 0.889 161 L HN 0.390 nan 8.230 nan 0.000 0.432 162 G N -0.050 108.911 108.800 0.268 0.000 2.440 162 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 162 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 162 G C 1.554 176.593 174.900 0.233 0.000 1.154 162 G CA 0.969 46.226 45.100 0.263 0.000 0.767 162 G HN 0.268 nan 8.290 nan 0.000 0.552 163 L N 0.700 122.025 121.223 0.171 0.000 2.017 163 L HA -0.035 4.306 4.340 0.001 0.000 0.208 163 L C 2.557 179.484 176.870 0.095 0.000 1.073 163 L CA 1.458 56.369 54.840 0.118 0.000 0.745 163 L CB -0.389 41.734 42.059 0.106 0.000 0.894 163 L HN 0.105 nan 8.230 nan 0.000 0.432 164 I N -0.855 119.785 120.570 0.118 0.000 2.226 164 I HA -0.339 3.831 4.170 0.001 0.000 0.245 164 I C 2.419 178.392 176.117 -0.240 0.000 1.100 164 I CA 1.593 62.884 61.300 -0.015 0.000 1.374 164 I CB -1.719 36.304 38.000 0.039 0.000 1.057 164 I HN 0.667 nan 8.210 nan 0.000 0.413 165 W N 2.033 123.135 121.300 -0.330 0.000 2.335 165 W HA -0.285 4.375 4.660 0.001 0.000 0.311 165 W C 2.354 178.733 176.519 -0.234 0.000 1.213 165 W CA 1.925 59.040 57.345 -0.383 0.000 1.274 165 W CB -0.358 29.098 29.460 -0.007 0.000 1.148 165 W HN 0.079 nan 8.180 nan 0.000 0.498 166 T N 1.989 116.418 114.554 -0.210 0.000 2.665 166 T HA -0.270 4.080 4.350 0.001 0.000 0.268 166 T C 1.782 176.339 174.700 -0.238 0.000 1.035 166 T CA 2.478 64.419 62.100 -0.265 0.000 1.151 166 T CB -0.516 68.312 68.868 -0.068 0.000 0.862 166 T HN 0.175 nan 8.240 nan 0.000 0.438 167 I N 0.239 120.745 120.570 -0.107 0.000 2.226 167 I HA -0.155 4.015 4.170 0.001 0.000 0.245 167 I C 2.211 178.351 176.117 0.037 0.000 1.100 167 I CA 1.315 62.678 61.300 0.105 0.000 1.374 167 I CB -0.349 37.755 38.000 0.173 0.000 1.057 167 I HN 0.262 nan 8.210 nan 0.000 0.413 168 I N 0.222 120.530 120.570 -0.437 0.000 2.226 168 I HA -0.307 3.863 4.170 0.001 0.000 0.245 168 I C 2.521 178.312 176.117 -0.543 0.000 1.100 168 I CA 1.318 62.182 61.300 -0.727 0.000 1.374 168 I CB -0.241 37.034 38.000 -1.208 0.000 1.057 168 I HN 0.212 nan 8.210 nan 0.000 0.413 169 L N 0.065 120.823 121.223 -0.775 0.000 1.990 169 L HA -0.329 4.012 4.340 0.001 0.000 0.213 169 L C 2.839 179.498 176.870 -0.351 0.000 1.072 169 L CA 1.748 56.176 54.840 -0.687 0.000 0.755 169 L CB -0.755 40.826 42.059 -0.796 0.000 0.889 169 L HN 0.421 nan 8.230 nan 0.000 0.432 170 H N -0.917 117.936 119.070 -0.361 0.000 2.389 170 H HA -0.177 4.380 4.556 0.001 0.000 0.299 170 H C 2.060 177.138 175.328 -0.418 0.000 1.081 170 H CA 2.037 57.851 56.048 -0.389 0.000 1.345 170 H CB 0.153 29.636 29.762 -0.466 0.000 1.393 170 H HN 0.273 nan 8.280 nan 0.000 0.520 171 F N -0.254 119.647 119.950 -0.081 0.000 2.446 171 F HA 0.075 4.602 4.527 0.001 0.000 0.292 171 F C 2.831 178.602 175.800 -0.048 0.000 1.096 171 F CA 0.654 58.620 58.000 -0.056 0.000 1.438 171 F CB 0.173 39.219 39.000 0.077 0.000 1.107 171 F HN 0.164 nan 8.300 nan 0.000 0.546 172 Q N -0.171 119.697 119.800 0.113 0.000 2.471 172 Q HA 0.191 4.531 4.340 0.001 0.000 0.241 172 Q C 1.700 177.669 176.000 -0.053 0.000 0.886 172 Q CA 0.551 56.410 55.803 0.094 0.000 0.953 172 Q CB 0.356 29.230 28.738 0.226 0.000 1.108 172 Q HN 0.378 nan 8.270 nan 0.000 0.575 173 I N 0.788 121.257 120.570 -0.168 0.000 3.645 173 I HA -0.004 4.166 4.170 0.001 0.000 0.300 173 I C 1.832 177.821 176.117 -0.213 0.000 1.260 173 I CA 0.674 61.845 61.300 -0.216 0.000 1.365 173 I CB 0.361 38.186 38.000 -0.293 0.000 1.077 173 I HN 0.187 nan 8.210 nan 0.000 0.439 174 S N 0.063 115.634 115.700 -0.216 0.000 2.478 174 S HA -0.086 4.384 4.470 0.001 0.000 0.222 174 S C 1.180 175.675 174.600 -0.175 0.000 1.008 174 S CA 0.446 58.523 58.200 -0.205 0.000 0.928 174 S CB -0.448 62.602 63.200 -0.250 0.000 0.781 174 S HN 0.490 nan 8.310 nan 0.000 0.518 175 D N 1.702 122.009 120.400 -0.155 0.000 2.413 175 D HA 0.142 4.782 4.640 0.001 0.000 0.237 175 D C 0.245 176.499 176.300 -0.076 0.000 1.171 175 D CA -0.430 53.511 54.000 -0.098 0.000 0.839 175 D CB -0.453 40.312 40.800 -0.059 0.000 0.950 175 D HN 0.274 nan 8.370 nan 0.000 0.499 176 I N 0.642 121.097 120.570 -0.192 0.000 2.696 176 I HA 0.183 4.353 4.170 0.001 0.000 0.284 176 I C 0.506 176.520 176.117 -0.172 0.000 1.129 176 I CA -0.001 61.067 61.300 -0.386 0.000 1.410 176 I CB 0.291 37.978 38.000 -0.521 0.000 1.399 176 I HN 0.137 nan 8.210 nan 0.000 0.579 177 Q N 4.974 124.718 119.800 -0.094 0.000 2.275 177 Q HA 0.537 4.878 4.340 0.001 0.000 0.266 177 Q C -1.188 174.885 176.000 0.122 0.000 1.002 177 Q CA -0.511 55.325 55.803 0.054 0.000 0.761 177 Q CB 2.858 31.668 28.738 0.121 0.000 1.255 177 Q HN 0.422 nan 8.270 nan 0.000 0.446 178 V N 0.891 120.871 119.914 0.109 0.000 2.735 178 V HA 0.500 4.620 4.120 0.001 0.000 0.310 178 V C 0.332 176.505 176.094 0.131 0.000 1.061 178 V CA -1.036 61.367 62.300 0.173 0.000 0.913 178 V CB 1.920 33.849 31.823 0.177 0.000 1.005 178 V HN 0.822 nan 8.190 nan 0.000 0.428 179 S N 1.875 117.659 115.700 0.140 0.000 2.549 179 S HA 0.446 4.916 4.470 0.001 0.000 0.286 179 S C 0.966 175.614 174.600 0.081 0.000 1.314 179 S CA 0.301 58.561 58.200 0.100 0.000 1.062 179 S CB 0.591 63.848 63.200 0.096 0.000 0.865 179 S HN 2.558 nan 8.310 nan 0.000 0.498 180 G N 2.534 111.372 108.800 0.062 0.000 2.367 180 G HA2 -0.199 3.761 3.960 0.001 0.000 0.295 180 G HA3 -0.199 3.761 3.960 0.001 0.000 0.295 180 G C -0.208 174.723 174.900 0.052 0.000 1.019 180 G CA 0.381 45.511 45.100 0.050 0.000 1.224 180 G HN 1.239 nan 8.290 nan 0.000 0.510 181 Q N -1.112 118.718 119.800 0.049 0.000 2.576 181 Q HA 0.867 5.208 4.340 0.001 0.000 0.249 181 Q C -0.173 175.847 176.000 0.033 0.000 1.041 181 Q CA -0.738 55.092 55.803 0.045 0.000 0.928 181 Q CB 1.668 30.433 28.738 0.046 0.000 1.302 181 Q HN 0.389 nan 8.270 nan 0.000 0.504 182 S N 0.092 115.808 115.700 0.028 0.000 2.546 182 S HA 0.155 4.626 4.470 0.001 0.000 0.274 182 S C -0.128 174.480 174.600 0.014 0.000 1.121 182 S CA -0.785 57.427 58.200 0.020 0.000 0.887 182 S CB 1.643 64.856 63.200 0.021 0.000 1.094 182 S HN 0.707 nan 8.310 nan 0.000 0.474 183 E N 1.258 121.464 120.200 0.009 0.000 2.478 183 E HA -0.128 4.222 4.350 0.001 0.000 0.198 183 E C 0.228 176.830 176.600 0.003 0.000 1.046 183 E CA 0.796 57.197 56.400 0.002 0.000 0.870 183 E CB -0.432 29.267 29.700 -0.001 0.000 0.818 183 E HN 0.756 nan 8.360 nan 0.000 0.527 184 D N 0.117 120.522 120.400 0.009 0.000 2.350 184 D HA -0.015 4.625 4.640 0.001 0.000 0.213 184 D C 0.700 177.009 176.300 0.016 0.000 1.031 184 D CA 0.013 54.020 54.000 0.011 0.000 0.861 184 D CB -0.161 40.646 40.800 0.012 0.000 0.926 184 D HN 0.059 nan 8.370 nan 0.000 0.520 185 M N 1.608 121.219 119.600 0.019 0.000 2.185 185 M HA 0.201 4.682 4.480 0.001 0.000 0.357 185 M C 0.367 176.680 176.300 0.022 0.000 1.260 185 M CA -0.350 54.967 55.300 0.028 0.000 1.124 185 M CB 1.317 33.937 32.600 0.033 0.000 1.600 185 M HN -0.009 nan 8.290 nan 0.000 0.467 186 T N 0.160 114.733 114.554 0.033 0.000 2.813 186 T HA 0.337 4.688 4.350 0.001 0.000 0.297 186 T C 1.258 175.970 174.700 0.018 0.000 1.036 186 T CA -0.318 61.797 62.100 0.026 0.000 1.044 186 T CB 1.055 69.951 68.868 0.048 0.000 0.993 186 T HN 0.721 nan 8.240 nan 0.000 0.535 187 A N 1.208 124.019 122.820 -0.014 0.000 1.917 187 A HA -0.147 4.174 4.320 0.001 0.000 0.219 187 A C 2.358 179.940 177.584 -0.004 0.000 1.182 187 A CA 2.192 54.200 52.037 -0.048 0.000 0.633 187 A CB -1.018 17.920 19.000 -0.104 0.000 0.819 187 A HN 1.010 nan 8.150 nan 0.000 0.448 188 K N -0.244 120.186 120.400 0.049 0.000 2.009 188 K HA -0.223 4.097 4.320 0.001 0.000 0.210 188 K C 1.925 178.676 176.600 0.250 0.000 1.049 188 K CA 1.898 58.275 56.287 0.150 0.000 0.929 188 K CB -0.235 32.375 32.500 0.185 0.000 0.714 188 K HN 0.639 nan 8.250 nan 0.000 0.440 189 E N 0.202 120.504 120.200 0.169 0.000 2.153 189 E HA -0.175 4.175 4.350 0.001 0.000 0.194 189 E C 1.941 178.628 176.600 0.146 0.000 0.988 189 E CA 1.215 57.707 56.400 0.154 0.000 0.811 189 E CB 0.106 29.865 29.700 0.099 0.000 0.746 189 E HN 0.314 nan 8.360 nan 0.000 0.466 190 K N 0.357 120.821 120.400 0.107 0.000 2.097 190 K HA -0.123 4.197 4.320 0.001 0.000 0.205 190 K C 2.140 178.828 176.600 0.146 0.000 1.050 190 K CA 0.629 56.968 56.287 0.087 0.000 0.938 190 K CB -0.103 32.399 32.500 0.003 0.000 0.718 190 K HN 0.033 nan 8.250 nan 0.000 0.442 191 L N 1.339 122.664 121.223 0.169 0.000 2.093 191 L HA -0.114 4.227 4.340 0.001 0.000 0.208 191 L C 2.057 179.286 176.870 0.598 0.000 1.085 191 L CA 1.266 56.284 54.840 0.297 0.000 0.755 191 L CB -0.414 41.769 42.059 0.207 0.000 0.904 191 L HN 0.078 nan 8.230 nan 0.000 0.435 192 L N -1.407 120.131 121.223 0.526 0.000 2.056 192 L HA -0.160 4.181 4.340 0.001 0.000 0.207 192 L C 2.302 179.276 176.870 0.173 0.000 1.078 192 L CA 1.495 56.459 54.840 0.208 0.000 0.749 192 L CB -0.616 41.438 42.059 -0.008 0.000 0.901 192 L HN 0.323 nan 8.230 nan 0.000 0.433 193 L N -1.170 120.164 121.223 0.185 0.000 2.012 193 L HA -0.234 4.106 4.340 0.001 0.000 0.210 193 L C 2.218 179.207 176.870 0.198 0.000 1.073 193 L CA 2.100 57.029 54.840 0.148 0.000 0.748 193 L CB -1.087 41.053 42.059 0.135 0.000 0.891 193 L HN 0.567 nan 8.230 nan 0.000 0.431 194 W N 0.169 121.528 121.300 0.098 0.000 2.315 194 W HA -0.283 4.377 4.660 0.001 0.000 0.323 194 W C 2.673 179.291 176.519 0.165 0.000 1.233 194 W CA 2.614 60.037 57.345 0.129 0.000 1.267 194 W CB -0.684 28.842 29.460 0.110 0.000 1.160 194 W HN 0.166 nan 8.180 nan 0.000 0.474 195 S N 0.320 116.183 115.700 0.272 0.000 2.365 195 S HA -0.341 4.129 4.470 0.001 0.000 0.225 195 S C 1.635 176.167 174.600 -0.113 0.000 1.039 195 S CA 1.956 60.197 58.200 0.068 0.000 1.033 195 S CB -0.763 62.703 63.200 0.442 0.000 0.887 195 S HN 0.486 nan 8.310 nan 0.000 0.447 196 Q N 0.433 120.204 119.800 -0.048 0.000 2.124 196 Q HA -0.042 4.298 4.340 0.001 0.000 0.202 196 Q C 2.462 178.415 176.000 -0.078 0.000 0.977 196 Q CA 1.095 56.852 55.803 -0.076 0.000 0.850 196 Q CB -0.140 28.573 28.738 -0.042 0.000 0.901 196 Q HN 0.433 nan 8.270 nan 0.000 0.429 197 R N -0.367 120.082 120.500 -0.084 0.000 2.092 197 R HA -0.036 4.304 4.340 0.001 0.000 0.231 197 R C 2.192 178.423 176.300 -0.115 0.000 1.119 197 R CA 0.998 57.055 56.100 -0.072 0.000 0.970 197 R CB -0.049 30.233 30.300 -0.030 0.000 0.864 197 R HN 0.284 nan 8.270 nan 0.000 0.440 198 M N 0.360 119.797 119.600 -0.273 0.000 2.117 198 M HA -0.097 4.384 4.480 0.001 0.000 0.262 198 M C 2.204 178.483 176.300 -0.036 0.000 1.065 198 M CA 1.419 56.567 55.300 -0.254 0.000 1.114 198 M CB -0.618 31.638 32.600 -0.574 0.000 1.361 198 M HN 0.095 nan 8.290 nan 0.000 0.408 199 V N -2.215 117.661 119.914 -0.063 0.000 3.633 199 V HA 0.181 4.301 4.120 0.001 0.000 0.283 199 V C 0.731 176.944 176.094 0.198 0.000 1.305 199 V CA -0.259 62.070 62.300 0.048 0.000 1.153 199 V CB -1.079 30.650 31.823 -0.157 0.000 0.950 199 V HN 0.320 nan 8.190 nan 0.000 0.432 200 E N 0.892 121.152 120.200 0.099 0.000 2.414 200 E HA 0.363 4.713 4.350 0.001 0.000 0.263 200 E C 1.448 178.079 176.600 0.052 0.000 1.000 200 E CA 1.065 57.498 56.400 0.056 0.000 0.914 200 E CB 0.441 30.149 29.700 0.014 0.000 0.948 200 E HN 0.628 nan 8.360 nan 0.000 0.444 201 G N 3.509 112.313 108.800 0.006 0.000 2.336 201 G HA2 -0.330 3.630 3.960 0.001 0.000 0.233 201 G HA3 -0.330 3.630 3.960 0.001 0.000 0.233 201 G C -0.241 174.597 174.900 -0.102 0.000 1.053 201 G CA 0.258 45.312 45.100 -0.075 0.000 0.625 201 G HN 0.609 nan 8.290 nan 0.000 0.511 202 Y N 2.796 123.103 120.300 0.011 0.000 2.677 202 Y HA 0.338 4.889 4.550 0.001 0.000 0.335 202 Y C 1.441 177.372 175.900 0.051 0.000 1.162 202 Y CA 0.341 58.468 58.100 0.045 0.000 1.483 202 Y CB 0.364 38.845 38.460 0.036 0.000 1.209 202 Y HN 0.325 nan 8.280 nan 0.000 0.528 203 Q N 2.051 121.947 119.800 0.159 0.000 2.283 203 Q HA 0.056 4.397 4.340 0.001 0.000 0.301 203 Q C 1.246 177.301 176.000 0.092 0.000 1.063 203 Q CA 1.105 56.934 55.803 0.043 0.000 0.952 203 Q CB 0.349 29.027 28.738 -0.100 0.000 1.166 203 Q HN 1.107 nan 8.270 nan 0.000 0.381 204 G N 2.113 110.935 108.800 0.036 0.000 2.189 204 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 204 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 204 G C -0.232 174.694 174.900 0.043 0.000 0.975 204 G CA -0.012 45.108 45.100 0.033 0.000 0.644 204 G HN 0.408 nan 8.290 nan 0.000 0.537 205 L N -0.006 121.256 121.223 0.064 0.000 2.350 205 L HA 0.833 5.173 4.340 0.001 0.000 0.275 205 L C 0.616 177.446 176.870 -0.066 0.000 1.099 205 L CA -0.311 54.522 54.840 -0.012 0.000 0.808 205 L CB 1.562 43.620 42.059 -0.002 0.000 1.149 205 L HN 0.387 nan 8.230 nan 0.000 0.442 206 R N 1.881 122.293 120.500 -0.147 0.000 2.563 206 R HA 0.453 4.793 4.340 0.001 0.000 0.262 206 R C -1.923 174.224 176.300 -0.254 0.000 1.128 206 R CA -0.480 55.527 56.100 -0.156 0.000 0.969 206 R CB 1.275 31.511 30.300 -0.108 0.000 1.251 206 R HN 0.683 nan 8.270 nan 0.000 0.442 207 C N 4.876 124.024 119.300 -0.255 0.000 2.362 207 C HA 0.490 4.950 4.460 0.001 0.000 0.309 207 C C -0.007 174.843 174.990 -0.233 0.000 1.110 207 C CA -0.514 58.295 59.018 -0.347 0.000 1.485 207 C CB 0.167 27.672 27.740 -0.392 0.000 1.949 207 C HN 0.904 nan 8.230 nan 0.000 0.419 208 D N 2.808 123.087 120.400 -0.202 0.000 2.388 208 D HA 0.116 4.757 4.640 0.001 0.000 0.208 208 D C 0.423 176.654 176.300 -0.114 0.000 1.035 208 D CA 0.796 54.719 54.000 -0.128 0.000 0.875 208 D CB 0.500 41.247 40.800 -0.088 0.000 0.984 208 D HN 0.853 nan 8.370 nan 0.000 0.508 209 N N -1.452 117.176 118.700 -0.120 0.000 3.344 209 N HA 0.223 4.964 4.740 0.001 0.000 0.296 209 N C -1.163 174.373 175.510 0.044 0.000 1.571 209 N CA -0.690 52.332 53.050 -0.048 0.000 0.844 209 N CB 0.145 38.666 38.487 0.056 0.000 1.718 209 N HN -0.295 nan 8.380 nan 0.000 0.589 210 F N -0.576 119.562 119.950 0.313 0.000 2.772 210 F HA 0.396 4.924 4.527 0.001 0.000 0.302 210 F C 0.993 176.927 175.800 0.223 0.000 1.136 210 F CA -0.088 58.099 58.000 0.311 0.000 1.322 210 F CB -0.224 38.849 39.000 0.121 0.000 0.967 210 F HN 0.800 nan 8.300 nan 0.000 0.513 211 T N -4.841 109.970 114.554 0.429 0.000 2.639 211 T HA 0.069 4.419 4.350 0.001 0.000 0.156 211 T C 2.005 176.877 174.700 0.286 0.000 0.817 211 T CA 0.647 62.920 62.100 0.289 0.000 0.914 211 T CB -0.480 68.490 68.868 0.169 0.000 2.461 211 T HN -0.047 nan 8.240 nan 0.000 0.367 212 S N 1.724 117.524 115.700 0.166 0.000 2.402 212 S HA -0.125 4.346 4.470 0.001 0.000 0.233 212 S C 2.228 176.867 174.600 0.064 0.000 1.030 212 S CA 1.740 60.003 58.200 0.105 0.000 1.003 212 S CB -1.352 61.880 63.200 0.053 0.000 0.813 212 S HN 0.466 nan 8.310 nan 0.000 0.477 213 S N 0.508 116.220 115.700 0.020 0.000 2.440 213 S HA -0.033 4.437 4.470 0.001 0.000 0.238 213 S C 0.703 175.071 174.600 -0.387 0.000 1.010 213 S CA 1.256 59.315 58.200 -0.234 0.000 0.972 213 S CB -0.445 62.510 63.200 -0.408 0.000 0.774 213 S HN 0.868 nan 8.310 nan 0.000 0.501 214 W N 1.075 122.334 121.300 -0.068 0.000 3.220 214 W HA 0.385 5.046 4.660 0.001 0.000 0.328 214 W C 1.916 178.426 176.519 -0.014 0.000 1.205 214 W CA -0.888 56.374 57.345 -0.138 0.000 1.773 214 W CB -0.180 29.183 29.460 -0.162 0.000 1.086 214 W HN 0.144 nan 8.180 nan 0.000 0.622 215 R N 1.767 122.369 120.500 0.171 0.000 2.091 215 R HA -0.203 4.138 4.340 0.001 0.000 0.238 215 R C 1.364 177.732 176.300 0.114 0.000 1.136 215 R CA 2.376 58.568 56.100 0.152 0.000 0.959 215 R CB -0.455 29.902 30.300 0.096 0.000 0.856 215 R HN 0.195 nan 8.270 nan 0.000 0.437 216 D N -1.663 118.767 120.400 0.050 0.000 2.340 216 D HA 0.088 4.728 4.640 0.001 0.000 0.220 216 D C 1.108 177.421 176.300 0.022 0.000 1.039 216 D CA 0.734 54.748 54.000 0.022 0.000 0.866 216 D CB 0.296 41.090 40.800 -0.011 0.000 0.913 216 D HN 0.448 nan 8.370 nan 0.000 0.523 217 G N 0.725 109.574 108.800 0.082 0.000 2.184 217 G HA2 -0.441 3.520 3.960 0.001 0.000 0.264 217 G HA3 -0.441 3.520 3.960 0.001 0.000 0.264 217 G C 1.325 176.250 174.900 0.042 0.000 0.975 217 G CA 0.458 45.645 45.100 0.144 0.000 0.642 217 G HN 0.439 nan 8.290 nan 0.000 0.536 218 R N -0.207 120.243 120.500 -0.083 0.000 2.073 218 R HA 0.218 4.558 4.340 0.001 0.000 0.229 218 R C 2.659 178.823 176.300 -0.227 0.000 1.120 218 R CA 1.312 57.304 56.100 -0.180 0.000 0.967 218 R CB -0.362 29.809 30.300 -0.215 0.000 0.862 218 R HN 0.479 nan 8.270 nan 0.000 0.436 219 L N -0.174 120.862 121.223 -0.312 0.000 2.079 219 L HA -0.201 4.140 4.340 0.001 0.000 0.210 219 L C 2.163 178.966 176.870 -0.110 0.000 1.081 219 L CA 1.300 55.889 54.840 -0.418 0.000 0.752 219 L CB -0.465 41.008 42.059 -0.978 0.000 0.896 219 L HN 0.088 nan 8.230 nan 0.000 0.433 220 F N 0.355 120.418 119.950 0.187 0.000 2.102 220 F HA -0.192 4.335 4.527 0.001 0.000 0.298 220 F C 2.564 178.439 175.800 0.126 0.000 1.105 220 F CA 1.177 59.361 58.000 0.306 0.000 1.239 220 F CB -0.817 38.371 39.000 0.314 0.000 0.991 220 F HN 0.146 nan 8.300 nan 0.000 0.474 221 N N 0.133 118.943 118.700 0.183 0.000 2.120 221 N HA -0.145 4.596 4.740 0.001 0.000 0.188 221 N C 2.047 177.537 175.510 -0.034 0.000 1.024 221 N CA 1.367 54.449 53.050 0.052 0.000 0.852 221 N CB -0.465 37.992 38.487 -0.051 0.000 1.003 221 N HN 0.259 nan 8.380 nan 0.000 0.424 222 A N 1.527 124.212 122.820 -0.224 0.000 1.933 222 A HA -0.072 4.249 4.320 0.001 0.000 0.218 222 A C 2.285 179.701 177.584 -0.280 0.000 1.175 222 A CA 0.838 52.547 52.037 -0.546 0.000 0.628 222 A CB -0.551 17.874 19.000 -0.959 0.000 0.814 222 A HN 0.182 nan 8.150 nan 0.000 0.444 223 I N -0.489 120.034 120.570 -0.078 0.000 2.179 223 I HA -0.250 3.920 4.170 0.001 0.000 0.242 223 I C 2.258 178.463 176.117 0.146 0.000 1.088 223 I CA 1.392 62.714 61.300 0.036 0.000 1.357 223 I CB -0.308 37.794 38.000 0.172 0.000 1.051 223 I HN 0.293 nan 8.210 nan 0.000 0.409 224 I N -0.172 120.512 120.570 0.190 0.000 2.286 224 I HA -0.339 3.831 4.170 0.001 0.000 0.248 224 I C 2.675 178.918 176.117 0.210 0.000 1.115 224 I CA 1.251 62.679 61.300 0.214 0.000 1.392 224 I CB -0.655 37.468 38.000 0.205 0.000 1.065 224 I HN 0.362 nan 8.210 nan 0.000 0.418 225 H N 1.643 120.767 119.070 0.090 0.000 2.321 225 H HA -0.218 4.338 4.556 0.001 0.000 0.300 225 H C 2.402 177.837 175.328 0.179 0.000 1.087 225 H CA 2.064 58.182 56.048 0.117 0.000 1.319 225 H CB 0.087 29.910 29.762 0.102 0.000 1.379 225 H HN 0.133 nan 8.280 nan 0.000 0.501 226 R N 0.018 120.666 120.500 0.246 0.000 2.139 226 R HA -0.179 4.161 4.340 0.001 0.000 0.243 226 R C 2.544 178.913 176.300 0.116 0.000 1.145 226 R CA 2.034 58.262 56.100 0.214 0.000 0.976 226 R CB -0.877 29.572 30.300 0.247 0.000 0.866 226 R HN 0.500 nan 8.270 nan 0.000 0.449 227 H N -0.487 118.613 119.070 0.050 0.000 2.415 227 H HA 0.152 4.709 4.556 0.001 0.000 0.297 227 H C -0.231 175.099 175.328 0.004 0.000 1.048 227 H CA 0.897 56.976 56.048 0.051 0.000 1.365 227 H CB 0.502 30.323 29.762 0.098 0.000 1.421 227 H HN 0.068 nan 8.280 nan 0.000 0.533 228 K N 0.473 120.856 120.400 -0.029 0.000 2.896 228 K HA 0.193 4.514 4.320 0.001 0.000 0.228 228 K C -2.487 174.042 176.600 -0.118 0.000 1.151 228 K CA -1.484 54.746 56.287 -0.095 0.000 1.035 228 K CB 2.217 34.715 32.500 -0.003 0.000 1.263 228 K HN 0.049 nan 8.250 nan 0.000 0.574 229 P HA -0.167 nan 4.420 nan 0.000 0.218 229 P C 0.981 178.260 177.300 -0.035 0.000 1.146 229 P CA 1.023 63.850 63.100 -0.455 0.000 0.820 229 P CB 0.306 31.797 31.700 -0.348 0.000 0.778 230 L N -1.878 119.338 121.223 -0.012 0.000 2.376 230 L HA -0.051 4.290 4.340 0.001 0.000 0.219 230 L C 2.010 178.919 176.870 0.067 0.000 1.133 230 L CA 0.768 55.631 54.840 0.038 0.000 0.816 230 L CB -0.456 41.614 42.059 0.017 0.000 0.933 230 L HN 0.035 nan 8.230 nan 0.000 0.449 231 L N -0.585 120.685 121.223 0.077 0.000 2.375 231 L HA 0.084 4.424 4.340 0.001 0.000 0.215 231 L C 0.377 177.316 176.870 0.115 0.000 1.108 231 L CA 0.336 55.231 54.840 0.091 0.000 0.830 231 L CB 0.308 42.426 42.059 0.098 0.000 0.959 231 L HN 0.080 nan 8.230 nan 0.000 0.457 232 I N -0.353 120.321 120.570 0.174 0.000 2.498 232 I HA 0.212 4.382 4.170 0.001 0.000 0.290 232 I C -0.887 175.330 176.117 0.167 0.000 1.032 232 I CA -0.485 60.917 61.300 0.172 0.000 1.073 232 I CB 1.815 39.937 38.000 0.203 0.000 1.251 232 I HN -0.151 nan 8.210 nan 0.000 0.426 233 D N 6.755 127.200 120.400 0.076 0.000 2.518 233 D HA 0.195 4.836 4.640 0.001 0.000 0.230 233 D C 1.087 177.383 176.300 -0.007 0.000 1.138 233 D CA -0.396 53.633 54.000 0.048 0.000 0.964 233 D CB 0.765 41.592 40.800 0.045 0.000 1.011 233 D HN 0.243 nan 8.370 nan 0.000 0.517 234 M N 1.594 121.152 119.600 -0.070 0.000 2.195 234 M HA -0.181 4.299 4.480 0.001 0.000 0.260 234 M C 1.747 178.056 176.300 0.014 0.000 1.066 234 M CA 0.794 56.013 55.300 -0.135 0.000 1.089 234 M CB -0.953 31.538 32.600 -0.183 0.000 1.377 234 M HN 0.476 nan 8.290 nan 0.000 0.411 235 N N 0.944 119.702 118.700 0.098 0.000 2.069 235 N HA -0.209 4.531 4.740 0.001 0.000 0.191 235 N C 1.673 177.263 175.510 0.133 0.000 1.031 235 N CA 1.553 54.702 53.050 0.164 0.000 0.852 235 N CB -0.107 38.435 38.487 0.091 0.000 1.018 235 N HN 0.426 nan 8.380 nan 0.000 0.423 236 K N 0.320 120.754 120.400 0.057 0.000 2.167 236 K HA 0.023 4.343 4.320 0.001 0.000 0.203 236 K C 1.985 178.586 176.600 0.003 0.000 1.052 236 K CA 0.343 56.651 56.287 0.035 0.000 0.956 236 K CB 0.194 32.706 32.500 0.021 0.000 0.735 236 K HN -0.024 nan 8.250 nan 0.000 0.451 237 V N 0.841 120.717 119.914 -0.064 0.000 2.392 237 V HA -0.255 3.866 4.120 0.001 0.000 0.249 237 V C 1.625 177.622 176.094 -0.162 0.000 1.059 237 V CA 1.634 63.839 62.300 -0.159 0.000 1.051 237 V CB -0.583 31.059 31.823 -0.302 0.000 0.658 237 V HN 0.312 nan 8.190 nan 0.000 0.455 238 Y N -0.018 120.269 120.300 -0.020 0.000 2.616 238 Y HA 0.022 4.572 4.550 0.001 0.000 0.296 238 Y C 2.307 178.198 175.900 -0.015 0.000 1.154 238 Y CA 0.801 58.889 58.100 -0.019 0.000 1.325 238 Y CB -0.167 38.282 38.460 -0.017 0.000 1.007 238 Y HN 0.180 nan 8.280 nan 0.000 0.542 239 R N -0.911 119.654 120.500 0.108 0.000 2.509 239 R HA 0.178 4.518 4.340 0.001 0.000 0.297 239 R C 0.016 176.336 176.300 0.034 0.000 0.951 239 R CA -0.023 56.118 56.100 0.068 0.000 1.103 239 R CB 0.579 30.915 30.300 0.060 0.000 1.283 239 R HN 0.265 nan 8.270 nan 0.000 0.534 240 Q N 0.657 120.466 119.800 0.016 0.000 2.215 240 Q HA 0.225 4.565 4.340 0.001 0.000 0.256 240 Q C -0.077 175.922 176.000 -0.002 0.000 0.972 240 Q CA -0.532 55.272 55.803 0.001 0.000 0.889 240 Q CB 1.858 30.588 28.738 -0.014 0.000 1.281 240 Q HN 0.049 nan 8.270 nan 0.000 0.456 241 T N -1.138 113.414 114.554 -0.002 0.000 2.860 241 T HA 0.090 4.441 4.350 0.001 0.000 0.299 241 T C 0.893 175.589 174.700 -0.007 0.000 1.045 241 T CA -0.655 61.445 62.100 -0.000 0.000 1.071 241 T CB 0.488 69.358 68.868 0.003 0.000 0.985 241 T HN 0.444 nan 8.240 nan 0.000 0.537 242 N N 0.750 119.451 118.700 0.001 0.000 2.060 242 N HA -0.096 4.644 4.740 0.001 0.000 0.195 242 N C 1.773 177.280 175.510 -0.005 0.000 1.028 242 N CA 1.240 54.292 53.050 0.004 0.000 0.861 242 N CB -0.760 37.741 38.487 0.022 0.000 1.029 242 N HN 0.599 nan 8.380 nan 0.000 0.428 243 L N 1.023 122.245 121.223 -0.002 0.000 2.005 243 L HA -0.140 4.200 4.340 0.001 0.000 0.207 243 L C 2.200 179.049 176.870 -0.036 0.000 1.072 243 L CA 1.219 56.053 54.840 -0.011 0.000 0.744 243 L CB -0.448 41.614 42.059 0.004 0.000 0.895 243 L HN 0.207 nan 8.230 nan 0.000 0.433 244 E N 0.025 120.210 120.200 -0.026 0.000 2.086 244 E HA -0.258 4.093 4.350 0.001 0.000 0.200 244 E C 1.995 178.561 176.600 -0.058 0.000 1.012 244 E CA 1.547 57.928 56.400 -0.031 0.000 0.812 244 E CB -0.138 29.552 29.700 -0.018 0.000 0.743 244 E HN 0.424 nan 8.360 nan 0.000 0.453 245 N N 0.570 119.233 118.700 -0.062 0.000 2.058 245 N HA -0.140 4.600 4.740 0.001 0.000 0.191 245 N C 2.014 177.431 175.510 -0.156 0.000 1.037 245 N CA 0.903 53.904 53.050 -0.082 0.000 0.848 245 N CB -0.374 38.075 38.487 -0.064 0.000 1.021 245 N HN 0.114 nan 8.380 nan 0.000 0.422 246 L N 0.851 121.952 121.223 -0.203 0.000 1.971 246 L HA -0.245 4.095 4.340 0.001 0.000 0.215 246 L C 2.209 178.649 176.870 -0.717 0.000 1.072 246 L CA 1.672 56.200 54.840 -0.521 0.000 0.758 246 L CB -0.635 41.229 42.059 -0.324 0.000 0.889 246 L HN 0.141 nan 8.230 nan 0.000 0.433 247 D N -0.582 119.636 120.400 -0.304 0.000 2.116 247 D HA -0.269 4.372 4.640 0.001 0.000 0.193 247 D C 2.199 178.435 176.300 -0.107 0.000 0.998 247 D CA 1.543 55.461 54.000 -0.137 0.000 0.836 247 D CB -0.038 40.740 40.800 -0.037 0.000 0.951 247 D HN 0.244 nan 8.370 nan 0.000 0.449 248 Q N -0.454 119.285 119.800 -0.101 0.000 2.045 248 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 248 Q C 2.137 178.118 176.000 -0.031 0.000 0.991 248 Q CA 1.902 57.678 55.803 -0.044 0.000 0.851 248 Q CB -0.325 28.391 28.738 -0.037 0.000 0.911 248 Q HN 0.363 nan 8.270 nan 0.000 0.418 249 A N 0.526 123.286 122.820 -0.101 0.000 1.859 249 A HA -0.219 4.101 4.320 0.001 0.000 0.217 249 A C 1.774 179.421 177.584 0.105 0.000 1.198 249 A CA 1.810 53.833 52.037 -0.024 0.000 0.629 249 A CB -1.146 17.812 19.000 -0.071 0.000 0.830 249 A HN 0.476 nan 8.150 nan 0.000 0.446 250 F N 0.374 120.315 119.950 -0.016 0.000 2.126 250 F HA -0.137 4.390 4.527 0.001 0.000 0.299 250 F C 2.997 178.814 175.800 0.028 0.000 1.096 250 F CA 0.945 58.929 58.000 -0.026 0.000 1.255 250 F CB -1.344 37.556 39.000 -0.166 0.000 0.997 250 F HN 0.291 nan 8.300 nan 0.000 0.479 251 S N 0.131 115.943 115.700 0.187 0.000 2.348 251 S HA -0.129 4.341 4.470 0.001 0.000 0.221 251 S C 2.296 176.961 174.600 0.110 0.000 1.033 251 S CA 1.507 59.779 58.200 0.119 0.000 1.010 251 S CB -0.617 62.627 63.200 0.074 0.000 0.891 251 S HN 0.070 nan 8.310 nan 0.000 0.442 252 V N 2.486 122.464 119.914 0.106 0.000 2.255 252 V HA -0.167 3.953 4.120 0.001 0.000 0.247 252 V C 2.938 179.104 176.094 0.120 0.000 1.051 252 V CA 1.911 64.272 62.300 0.103 0.000 1.018 252 V CB -1.530 30.354 31.823 0.101 0.000 0.641 252 V HN 0.633 nan 8.190 nan 0.000 0.445 253 A N -0.549 122.366 122.820 0.159 0.000 1.948 253 A HA -0.324 3.997 4.320 0.001 0.000 0.220 253 A C 2.307 179.962 177.584 0.118 0.000 1.177 253 A CA 2.333 54.463 52.037 0.155 0.000 0.636 253 A CB -0.518 18.614 19.000 0.221 0.000 0.815 253 A HN 0.695 nan 8.150 nan 0.000 0.449 254 E N -0.167 120.109 120.200 0.127 0.000 2.028 254 E HA -0.212 4.139 4.350 0.001 0.000 0.190 254 E C 2.283 178.920 176.600 0.062 0.000 0.984 254 E CA 1.144 57.596 56.400 0.087 0.000 0.800 254 E CB -0.178 29.573 29.700 0.085 0.000 0.758 254 E HN 0.730 nan 8.360 nan 0.000 0.448 255 R N -0.259 120.279 120.500 0.064 0.000 2.200 255 R HA -0.018 4.323 4.340 0.001 0.000 0.208 255 R C 1.034 177.364 176.300 0.049 0.000 1.033 255 R CA 1.603 57.733 56.100 0.049 0.000 1.000 255 R CB 0.161 30.489 30.300 0.046 0.000 0.906 255 R HN 0.102 nan 8.270 nan 0.000 0.462 256 D N 0.070 120.508 120.400 0.063 0.000 2.423 256 D HA 0.131 4.771 4.640 0.001 0.000 0.208 256 D C 1.394 177.737 176.300 0.071 0.000 1.068 256 D CA 0.404 54.443 54.000 0.066 0.000 0.860 256 D CB 0.730 41.575 40.800 0.077 0.000 0.992 256 D HN 0.251 nan 8.370 nan 0.000 0.504 257 L N -0.616 120.646 121.223 0.067 0.000 2.966 257 L HA 0.289 4.629 4.340 0.001 0.000 0.262 257 L C 1.033 177.917 176.870 0.024 0.000 1.165 257 L CA 0.073 54.944 54.840 0.051 0.000 0.978 257 L CB 0.940 43.027 42.059 0.046 0.000 1.337 257 L HN -0.049 nan 8.230 nan 0.000 0.563 258 G N 1.694 110.510 108.800 0.027 0.000 2.249 258 G HA2 -0.240 3.721 3.960 0.001 0.000 0.273 258 G HA3 -0.240 3.721 3.960 0.001 0.000 0.273 258 G C 0.015 174.916 174.900 0.000 0.000 1.036 258 G CA 0.183 45.290 45.100 0.011 0.000 0.824 258 G HN 0.128 nan 8.290 nan 0.000 0.504 259 V N 1.429 121.353 119.914 0.015 0.000 2.348 259 V HA 0.364 4.485 4.120 0.001 0.000 0.270 259 V C 1.199 177.325 176.094 0.054 0.000 1.037 259 V CA -0.064 62.239 62.300 0.005 0.000 0.872 259 V CB 1.077 32.883 31.823 -0.028 0.000 1.002 259 V HN 0.395 nan 8.190 nan 0.000 0.464 260 T N 5.919 120.490 114.554 0.029 0.000 2.933 260 T HA 0.043 4.393 4.350 0.001 0.000 0.306 260 T C 0.724 175.480 174.700 0.094 0.000 1.045 260 T CA 0.135 62.255 62.100 0.032 0.000 1.143 260 T CB 0.012 68.869 68.868 -0.019 0.000 1.003 260 T HN 0.539 nan 8.240 nan 0.000 0.540 261 R N 3.598 124.110 120.500 0.021 0.000 2.441 261 R HA 0.160 4.501 4.340 0.001 0.000 0.300 261 R C 1.076 177.272 176.300 -0.173 0.000 1.284 261 R CA -0.223 55.817 56.100 -0.100 0.000 1.069 261 R CB -0.129 30.113 30.300 -0.096 0.000 1.087 261 R HN 0.626 nan 8.270 nan 0.000 0.519 262 L N 2.270 123.375 121.223 -0.197 0.000 2.270 262 L HA 0.050 4.390 4.340 0.001 0.000 0.210 262 L C 0.582 177.272 176.870 -0.299 0.000 1.104 262 L CA 0.871 55.631 54.840 -0.133 0.000 0.804 262 L CB -0.078 42.017 42.059 0.061 0.000 0.937 262 L HN 0.384 nan 8.230 nan 0.000 0.450 263 L N -0.482 120.337 121.223 -0.674 0.000 2.334 263 L HA 0.422 4.762 4.340 0.001 0.000 0.276 263 L C -0.973 175.585 176.870 -0.520 0.000 1.014 263 L CA -0.854 53.605 54.840 -0.635 0.000 0.815 263 L CB 1.654 43.209 42.059 -0.841 0.000 1.268 263 L HN -0.138 nan 8.230 nan 0.000 0.428 264 D N 2.444 122.732 120.400 -0.186 0.000 2.210 264 D HA 0.243 4.883 4.640 0.001 0.000 0.249 264 D C -1.668 174.714 176.300 0.136 0.000 1.062 264 D CA -1.683 52.308 54.000 -0.015 0.000 0.891 264 D CB 1.942 42.734 40.800 -0.013 0.000 1.186 264 D HN 0.189 nan 8.370 nan 0.000 0.432 265 P HA -0.193 nan 4.420 nan 0.000 0.215 265 P C 1.258 178.629 177.300 0.119 0.000 1.157 265 P CA 1.379 64.597 63.100 0.196 0.000 0.874 265 P CB 0.194 31.946 31.700 0.086 0.000 0.790 266 E N -0.409 119.836 120.200 0.074 0.000 2.267 266 E HA -0.220 4.131 4.350 0.001 0.000 0.197 266 E C 0.822 177.452 176.600 0.051 0.000 0.998 266 E CA 1.369 57.800 56.400 0.052 0.000 0.830 266 E CB -1.096 28.624 29.700 0.033 0.000 0.751 266 E HN 0.284 nan 8.360 nan 0.000 0.491 267 D N 0.344 120.777 120.400 0.054 0.000 2.348 267 D HA 0.035 4.676 4.640 0.001 0.000 0.211 267 D C 1.742 178.084 176.300 0.069 0.000 0.998 267 D CA 0.284 54.306 54.000 0.038 0.000 0.873 267 D CB 0.655 41.456 40.800 0.001 0.000 0.925 267 D HN 0.118 nan 8.370 nan 0.000 0.524 268 V N 0.067 120.055 119.914 0.123 0.000 3.048 268 V HA -0.020 4.101 4.120 0.001 0.000 0.241 268 V C 0.685 176.873 176.094 0.157 0.000 1.129 268 V CA 0.144 62.554 62.300 0.183 0.000 1.128 268 V CB 0.168 32.184 31.823 0.322 0.000 0.849 268 V HN -0.031 nan 8.190 nan 0.000 0.475 269 D N 2.393 122.866 120.400 0.122 0.000 2.597 269 D HA 0.244 4.885 4.640 0.001 0.000 0.228 269 D C -0.312 176.028 176.300 0.068 0.000 1.120 269 D CA 0.476 54.530 54.000 0.090 0.000 1.083 269 D CB -0.267 40.572 40.800 0.066 0.000 1.116 269 D HN 0.329 nan 8.370 nan 0.000 0.487 270 V N -0.012 119.945 119.914 0.073 0.000 3.188 270 V HA 0.523 4.644 4.120 0.001 0.000 0.305 270 V C -2.160 173.968 176.094 0.055 0.000 1.232 270 V CA -1.745 60.588 62.300 0.054 0.000 1.043 270 V CB 1.630 33.482 31.823 0.047 0.000 1.068 270 V HN -0.127 nan 8.190 nan 0.000 0.439 271 P HA -0.038 nan 4.420 nan 0.000 0.215 271 P C 0.106 177.435 177.300 0.048 0.000 1.153 271 P CA 1.461 64.584 63.100 0.039 0.000 0.853 271 P CB 0.135 31.851 31.700 0.027 0.000 0.788 272 Q N -0.889 118.938 119.800 0.046 0.000 2.616 272 Q HA 0.330 4.671 4.340 0.001 0.000 0.250 272 Q C -2.561 173.470 176.000 0.052 0.000 0.991 272 Q CA -1.936 53.898 55.803 0.051 0.000 0.707 272 Q CB 1.387 30.145 28.738 0.034 0.000 1.247 272 Q HN 0.141 nan 8.270 nan 0.000 0.491 273 P HA -0.025 nan 4.420 nan 0.000 0.271 273 P C -0.312 177.013 177.300 0.041 0.000 1.233 273 P CA -0.286 62.860 63.100 0.077 0.000 0.789 273 P CB 0.667 32.450 31.700 0.138 0.000 0.951 274 D N 0.133 120.534 120.400 0.002 0.000 2.346 274 D HA -0.038 4.603 4.640 0.001 0.000 0.260 274 D C 1.168 177.438 176.300 -0.049 0.000 1.252 274 D CA 0.245 54.213 54.000 -0.053 0.000 0.895 274 D CB 0.279 41.013 40.800 -0.109 0.000 1.097 274 D HN 0.352 nan 8.370 nan 0.000 0.489 275 E N 3.395 123.565 120.200 -0.051 0.000 2.038 275 E HA -0.272 4.079 4.350 0.001 0.000 0.195 275 E C 1.281 177.804 176.600 -0.129 0.000 1.000 275 E CA 1.205 57.590 56.400 -0.025 0.000 0.803 275 E CB 0.227 29.928 29.700 0.002 0.000 0.750 275 E HN 0.480 nan 8.360 nan 0.000 0.448 276 K N 0.014 120.248 120.400 -0.276 0.000 2.103 276 K HA -0.105 4.215 4.320 0.001 0.000 0.207 276 K C 2.386 178.924 176.600 -0.104 0.000 1.048 276 K CA 1.337 57.364 56.287 -0.433 0.000 0.930 276 K CB -0.071 31.935 32.500 -0.823 0.000 0.716 276 K HN 0.009 nan 8.250 nan 0.000 0.444 277 S N 0.950 116.598 115.700 -0.086 0.000 2.355 277 S HA -0.079 4.392 4.470 0.001 0.000 0.222 277 S C 1.915 176.525 174.600 0.016 0.000 1.031 277 S CA 0.824 59.022 58.200 -0.004 0.000 0.993 277 S CB -0.103 63.057 63.200 -0.065 0.000 0.859 277 S HN 0.146 nan 8.310 nan 0.000 0.453 278 I N 2.015 122.576 120.570 -0.016 0.000 2.127 278 I HA -0.191 3.980 4.170 0.001 0.000 0.241 278 I C 2.204 178.243 176.117 -0.129 0.000 1.075 278 I CA 1.444 62.726 61.300 -0.029 0.000 1.334 278 I CB -1.421 36.528 38.000 -0.085 0.000 1.040 278 I HN 0.281 nan 8.210 nan 0.000 0.405 279 I N 0.573 120.987 120.570 -0.261 0.000 2.151 279 I HA -0.349 3.821 4.170 0.001 0.000 0.243 279 I C 2.516 178.541 176.117 -0.154 0.000 1.080 279 I CA 1.838 62.885 61.300 -0.422 0.000 1.339 279 I CB -0.711 37.079 38.000 -0.350 0.000 1.039 279 I HN 0.265 nan 8.210 nan 0.000 0.409 280 T N -0.277 114.283 114.554 0.010 0.000 2.684 280 T HA -0.260 4.090 4.350 0.001 0.000 0.267 280 T C 1.779 176.514 174.700 0.058 0.000 1.036 280 T CA 1.654 63.767 62.100 0.022 0.000 1.148 280 T CB -0.481 68.418 68.868 0.051 0.000 0.863 280 T HN 0.324 nan 8.240 nan 0.000 0.436 281 Y N 1.691 121.972 120.300 -0.031 0.000 2.163 281 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 281 Y C 2.381 178.310 175.900 0.048 0.000 1.136 281 Y CA 0.665 58.755 58.100 -0.017 0.000 1.147 281 Y CB -0.637 37.769 38.460 -0.091 0.000 0.987 281 Y HN -0.038 nan 8.280 nan 0.000 0.509 282 V N -0.652 119.292 119.914 0.050 0.000 2.392 282 V HA -0.311 3.809 4.120 0.001 0.000 0.249 282 V C 2.645 178.746 176.094 0.011 0.000 1.059 282 V CA 2.092 64.438 62.300 0.077 0.000 1.051 282 V CB -1.181 30.654 31.823 0.019 0.000 0.658 282 V HN 0.540 nan 8.190 nan 0.000 0.455 283 S N 0.863 116.516 115.700 -0.077 0.000 2.382 283 S HA -0.193 4.278 4.470 0.001 0.000 0.228 283 S C 2.168 176.734 174.600 -0.056 0.000 1.027 283 S CA 2.028 60.165 58.200 -0.105 0.000 0.991 283 S CB -0.389 62.743 63.200 -0.114 0.000 0.823 283 S HN 0.811 nan 8.310 nan 0.000 0.469 284 S N 0.710 116.364 115.700 -0.077 0.000 2.489 284 S HA 0.178 4.649 4.470 0.001 0.000 0.228 284 S C 1.801 176.312 174.600 -0.148 0.000 0.995 284 S CA 0.409 58.562 58.200 -0.078 0.000 0.934 284 S CB -0.523 62.646 63.200 -0.050 0.000 0.771 284 S HN 0.536 nan 8.310 nan 0.000 0.522 285 L N -0.330 120.796 121.223 -0.163 0.000 2.044 285 L HA 0.025 4.365 4.340 0.001 0.000 0.205 285 L C 2.560 179.415 176.870 -0.024 0.000 1.075 285 L CA 1.656 56.466 54.840 -0.050 0.000 0.747 285 L CB -0.727 41.424 42.059 0.153 0.000 0.903 285 L HN 0.323 nan 8.230 nan 0.000 0.435 286 Y N 1.434 121.538 120.300 -0.328 0.000 2.114 286 Y HA -0.363 4.187 4.550 0.001 0.000 0.282 286 Y C 2.236 177.941 175.900 -0.325 0.000 1.165 286 Y CA 2.039 59.743 58.100 -0.660 0.000 1.148 286 Y CB -0.289 37.482 38.460 -1.149 0.000 0.972 286 Y HN 0.240 nan 8.280 nan 0.000 0.504 287 D N 0.210 120.487 120.400 -0.205 0.000 2.149 287 D HA -0.156 4.484 4.640 0.001 0.000 0.198 287 D C 1.924 178.095 176.300 -0.215 0.000 0.990 287 D CA 1.548 55.430 54.000 -0.197 0.000 0.839 287 D CB -0.591 40.184 40.800 -0.041 0.000 0.948 287 D HN 0.457 nan 8.370 nan 0.000 0.460 288 A N -0.422 122.291 122.820 -0.178 0.000 2.258 288 A HA 0.129 4.450 4.320 0.001 0.000 0.206 288 A C 0.577 178.011 177.584 -0.251 0.000 1.222 288 A CA 0.324 52.264 52.037 -0.162 0.000 0.822 288 A CB -0.449 18.480 19.000 -0.120 0.000 0.804 288 A HN 0.152 nan 8.150 nan 0.000 0.483 289 M N -0.229 119.189 119.600 -0.302 0.000 2.386 289 M HA 0.390 4.870 4.480 0.001 0.000 0.293 289 M C -2.706 173.469 176.300 -0.208 0.000 1.120 289 M CA -1.786 53.341 55.300 -0.288 0.000 0.909 289 M CB 2.189 34.639 32.600 -0.251 0.000 1.661 289 M HN -0.110 nan 8.290 nan 0.000 0.452 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 290 P CB 0.000 31.740 31.700 0.066 0.000 0.726