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 2e0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYKEPEDGE KIKFDKGKWI VPNKPVILYI EGDGIGPEIT NAAIKVINKA DATA SEQUENCE VERAYGSSRE IKWLEVYAGE KAEKLVNDRF PKETQEMLLK YRVVLKGPLE DATA SEQUENCE XXXXXXXXSV NVAIRLMLDL YANIRPVKYI EGLESPLKHP EKVDMIIFRE DATA SEQUENCE NTDDLYRGIE YPFNSEEAKK IRDFLRKELK VEIEDDTGIG IKVMSKYKTQ DATA SEQUENCE RITRLAIQYA IEHKRKKVTI MHKGNVMKYT EGAFREWAYE VALKEYRDFI DATA SEQUENCE VTEEEINQGK PDQGKIILND RIADNMFQQI IIRPEEYDII LAPNVNGDYI DATA SEQUENCE SDAAGALIGN IGMLGGANIG DEGGMFEAIH GTAPKYAGKN VANPTGIIKA DATA SEQUENCE GELMLRWMGW NEAADLIEKA INMAIRDKKV TQDIARFMGV KALGTKEYAD DATA SEQUENCE ELIKIMDTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 2.345 123.435 121.223 -0.222 0.000 2.079 2 L HA -0.007 4.180 4.340 -0.256 0.000 0.210 2 L C -0.237 176.356 176.870 -0.462 0.000 1.081 2 L CA 2.212 56.807 54.840 -0.408 0.000 0.752 2 L CB -0.126 41.517 42.059 -0.695 0.000 0.896 2 L HN 0.571 nan 8.230 nan 0.000 0.433 3 Y N -0.055 120.201 120.300 -0.074 0.000 2.331 3 Y HA 0.460 4.857 4.550 -0.256 0.000 0.338 3 Y C 0.123 175.998 175.900 -0.042 0.000 0.992 3 Y CA -1.461 56.583 58.100 -0.095 0.000 1.121 3 Y CB 0.740 39.121 38.460 -0.132 0.000 1.184 3 Y HN -0.173 nan 8.280 nan 0.000 0.469 4 K N 3.028 123.504 120.400 0.126 0.000 2.250 4 K HA 0.203 4.370 4.320 -0.256 0.000 0.285 4 K C -0.345 176.296 176.600 0.069 0.000 1.097 4 K CA -0.209 56.125 56.287 0.079 0.000 0.913 4 K CB 0.104 32.641 32.500 0.062 0.000 1.179 4 K HN 0.557 nan 8.250 nan 0.000 0.462 5 E N 4.128 124.373 120.200 0.073 0.000 2.360 5 E HA 0.055 4.252 4.350 -0.256 0.000 0.269 5 E C -1.910 174.709 176.600 0.031 0.000 1.022 5 E CA -1.786 54.642 56.400 0.048 0.000 0.887 5 E CB 0.202 29.978 29.700 0.127 0.000 0.990 5 E HN 0.364 nan 8.360 nan 0.000 0.426 6 P HA -0.082 nan 4.420 nan 0.000 0.264 6 P C 0.030 177.345 177.300 0.025 0.000 1.229 6 P CA 0.350 63.452 63.100 0.004 0.000 0.780 6 P CB 0.482 32.165 31.700 -0.027 0.000 0.808 7 E N 1.687 121.907 120.200 0.033 0.000 2.418 7 E HA -0.180 4.016 4.350 -0.256 0.000 0.197 7 E C 0.465 177.084 176.600 0.031 0.000 1.026 7 E CA 0.532 56.954 56.400 0.036 0.000 0.862 7 E CB -0.124 29.595 29.700 0.032 0.000 0.799 7 E HN 0.289 nan 8.360 nan 0.000 0.518 8 D N 0.938 121.353 120.400 0.026 0.000 2.360 8 D HA 0.106 4.592 4.640 -0.256 0.000 0.210 8 D C 0.484 176.795 176.300 0.018 0.000 1.047 8 D CA 0.353 54.366 54.000 0.022 0.000 0.854 8 D CB 0.402 41.217 40.800 0.024 0.000 0.936 8 D HN 0.216 nan 8.370 nan 0.000 0.514 9 G N -0.408 108.401 108.800 0.014 0.000 2.491 9 G HA2 0.570 4.377 3.960 -0.256 0.000 0.327 9 G HA3 0.570 4.377 3.960 -0.256 0.000 0.327 9 G C -0.588 174.334 174.900 0.036 0.000 1.189 9 G CA -0.512 44.592 45.100 0.006 0.000 0.956 9 G HN 0.077 nan 8.290 nan 0.000 0.491 10 E N -0.441 119.778 120.200 0.031 0.000 2.288 10 E HA 0.264 4.460 4.350 -0.256 0.000 0.268 10 E C -0.521 176.113 176.600 0.057 0.000 0.885 10 E CA -0.836 55.591 56.400 0.045 0.000 0.767 10 E CB 2.446 32.154 29.700 0.013 0.000 1.220 10 E HN 0.604 nan 8.360 nan 0.000 0.427 11 K N 1.833 122.276 120.400 0.073 0.000 2.202 11 K HA 0.356 4.523 4.320 -0.256 0.000 0.264 11 K C -0.073 176.470 176.600 -0.095 0.000 1.010 11 K CA -0.432 55.893 56.287 0.063 0.000 0.940 11 K CB 0.825 33.318 32.500 -0.012 0.000 0.983 11 K HN 0.381 nan 8.250 nan 0.000 0.475 12 I N 1.985 122.445 120.570 -0.183 0.000 2.634 12 I HA 0.025 4.042 4.170 -0.256 0.000 0.284 12 I C 0.219 175.930 176.117 -0.677 0.000 1.124 12 I CA -0.196 60.866 61.300 -0.397 0.000 1.417 12 I CB 0.717 38.429 38.000 -0.481 0.000 1.396 12 I HN 0.545 nan 8.210 nan 0.000 0.571 13 K N 4.814 124.801 120.400 -0.689 0.000 2.211 13 K HA 0.687 4.854 4.320 -0.256 0.000 0.237 13 K C -1.291 174.687 176.600 -1.035 0.000 1.002 13 K CA -0.297 55.579 56.287 -0.685 0.000 0.885 13 K CB 1.095 33.435 32.500 -0.267 0.000 1.136 13 K HN 0.201 nan 8.250 nan 0.000 0.448 14 F N 0.151 120.069 119.950 -0.053 0.000 2.556 14 F HA 0.316 4.691 4.527 -0.254 0.000 0.314 14 F C -0.620 175.206 175.800 0.044 0.000 1.106 14 F CA -0.916 57.081 58.000 -0.007 0.000 0.911 14 F CB 1.986 40.956 39.000 -0.050 0.000 1.190 14 F HN 0.264 nan 8.300 nan 0.000 0.448 15 D N 3.475 124.025 120.400 0.250 0.000 2.476 15 D HA 0.232 4.718 4.640 -0.256 0.000 0.251 15 D C -0.511 175.904 176.300 0.191 0.000 1.291 15 D CA -0.426 53.679 54.000 0.174 0.000 0.939 15 D CB 0.911 41.782 40.800 0.118 0.000 1.221 15 D HN 0.657 nan 8.370 nan 0.000 0.567 16 K N 2.281 122.784 120.400 0.172 0.000 3.117 16 K HA -0.175 3.991 4.320 -0.256 0.000 0.269 16 K C 0.741 177.472 176.600 0.218 0.000 1.098 16 K CA 0.740 57.124 56.287 0.162 0.000 0.785 16 K CB -1.490 31.086 32.500 0.127 0.000 1.242 16 K HN 0.812 nan 8.250 nan 0.000 0.491 17 G N 0.260 109.222 108.800 0.270 0.000 2.221 17 G HA2 -0.345 3.461 3.960 -0.256 0.000 0.265 17 G HA3 -0.345 3.461 3.960 -0.256 0.000 0.265 17 G C -0.273 174.913 174.900 0.476 0.000 1.041 17 G CA 0.560 45.870 45.100 0.350 0.000 0.807 17 G HN 0.220 nan 8.290 nan 0.000 0.502 18 K N -0.205 120.479 120.400 0.473 0.000 2.426 18 K HA 0.392 4.559 4.320 -0.256 0.000 0.254 18 K C -0.573 176.375 176.600 0.581 0.000 0.936 18 K CA -1.097 55.477 56.287 0.477 0.000 0.801 18 K CB 0.762 33.423 32.500 0.268 0.000 1.139 18 K HN 0.043 nan 8.250 nan 0.000 0.424 19 W N 4.995 126.467 121.300 0.286 0.000 2.368 19 W HA 0.180 4.685 4.660 -0.259 0.000 0.316 19 W C 0.379 176.908 176.519 0.018 0.000 1.375 19 W CA -0.594 56.849 57.345 0.165 0.000 1.261 19 W CB 0.136 29.748 29.460 0.254 0.000 1.298 19 W HN 0.205 nan 8.180 nan 0.000 0.539 20 I N 5.714 126.311 120.570 0.045 0.000 2.337 20 I HA 0.143 4.160 4.170 -0.256 0.000 0.285 20 I C -0.295 175.795 176.117 -0.044 0.000 1.041 20 I CA -1.124 60.181 61.300 0.008 0.000 1.199 20 I CB 0.142 38.115 38.000 -0.045 0.000 1.370 20 I HN -0.057 nan 8.210 nan 0.000 0.470 21 V N 8.866 128.814 119.914 0.057 0.000 2.370 21 V HA 0.364 4.330 4.120 -0.256 0.000 0.279 21 V C -1.836 174.325 176.094 0.111 0.000 1.029 21 V CA -1.364 60.970 62.300 0.055 0.000 0.870 21 V CB 1.285 33.161 31.823 0.088 0.000 0.984 21 V HN 0.554 nan 8.190 nan 0.000 0.451 22 P HA 0.283 nan 4.420 nan 0.000 0.273 22 P C 0.652 178.051 177.300 0.165 0.000 1.250 22 P CA -0.501 62.640 63.100 0.069 0.000 0.793 22 P CB 0.628 32.341 31.700 0.021 0.000 1.011 23 N N 0.256 119.016 118.700 0.100 0.000 2.396 23 N HA -0.056 4.530 4.740 -0.256 0.000 0.180 23 N C 0.055 175.652 175.510 0.145 0.000 1.028 23 N CA 1.083 54.186 53.050 0.089 0.000 0.893 23 N CB 0.087 38.560 38.487 -0.024 0.000 0.967 23 N HN 0.323 nan 8.380 nan 0.000 0.440 24 K N 1.124 121.583 120.400 0.098 0.000 2.877 24 K HA 0.302 4.469 4.320 -0.256 0.000 0.176 24 K C -2.626 173.984 176.600 0.016 0.000 1.075 24 K CA -1.569 54.756 56.287 0.065 0.000 0.939 24 K CB 1.693 34.212 32.500 0.032 0.000 1.237 24 K HN 0.116 nan 8.250 nan 0.000 0.607 25 P HA 0.105 nan 4.420 nan 0.000 0.275 25 P C 0.103 177.292 177.300 -0.184 0.000 1.227 25 P CA -0.361 62.678 63.100 -0.102 0.000 0.781 25 P CB 1.260 32.850 31.700 -0.184 0.000 0.906 26 V N 5.662 125.480 119.914 -0.161 0.000 2.432 26 V HA 0.238 4.205 4.120 -0.256 0.000 0.271 26 V C 0.743 176.659 176.094 -0.297 0.000 1.046 26 V CA -0.066 62.062 62.300 -0.286 0.000 0.945 26 V CB 0.233 31.773 31.823 -0.471 0.000 0.992 26 V HN 0.408 nan 8.190 nan 0.000 0.471 27 I N 5.820 126.182 120.570 -0.347 0.000 2.466 27 I HA 0.350 4.366 4.170 -0.256 0.000 0.289 27 I C -0.751 175.339 176.117 -0.045 0.000 1.026 27 I CA -0.787 60.362 61.300 -0.251 0.000 1.078 27 I CB 1.958 39.658 38.000 -0.499 0.000 1.249 27 I HN 0.337 nan 8.210 nan 0.000 0.429 28 L N 6.909 128.152 121.223 0.034 0.000 2.418 28 L HA 0.361 4.547 4.340 -0.256 0.000 0.265 28 L C -0.553 176.506 176.870 0.313 0.000 1.143 28 L CA -0.125 54.763 54.840 0.080 0.000 0.809 28 L CB 0.352 42.412 42.059 0.002 0.000 1.124 28 L HN 0.472 nan 8.230 nan 0.000 0.456 29 Y N 0.154 120.532 120.300 0.129 0.000 2.513 29 Y HA 0.782 5.178 4.550 -0.256 0.000 0.340 29 Y C -1.218 174.725 175.900 0.072 0.000 1.055 29 Y CA -1.394 56.793 58.100 0.145 0.000 1.020 29 Y CB 1.018 39.575 38.460 0.161 0.000 1.301 29 Y HN 0.367 nan 8.280 nan 0.000 0.453 30 I N 4.180 124.866 120.570 0.192 0.000 2.410 30 I HA 0.282 4.298 4.170 -0.256 0.000 0.286 30 I C 0.597 176.837 176.117 0.204 0.000 1.009 30 I CA -0.525 60.845 61.300 0.116 0.000 1.111 30 I CB 2.074 40.141 38.000 0.112 0.000 1.262 30 I HN 0.879 nan 8.210 nan 0.000 0.443 31 E N 4.322 124.647 120.200 0.208 0.000 2.070 31 E HA -0.036 4.160 4.350 -0.256 0.000 0.197 31 E C 1.002 177.682 176.600 0.134 0.000 1.004 31 E CA 1.092 57.612 56.400 0.201 0.000 0.805 31 E CB 0.031 29.837 29.700 0.176 0.000 0.744 31 E HN 0.916 nan 8.360 nan 0.000 0.451 32 G N 1.031 109.898 108.800 0.113 0.000 2.663 32 G HA2 -0.140 3.667 3.960 -0.256 0.000 0.686 32 G HA3 -0.140 3.667 3.960 -0.256 0.000 0.686 32 G C -1.106 173.838 174.900 0.074 0.000 1.288 32 G CA -0.365 44.786 45.100 0.086 0.000 0.836 32 G HN 0.061 nan 8.290 nan 0.000 0.584 33 D N 0.269 120.706 120.400 0.061 0.000 2.411 33 D HA 0.587 5.073 4.640 -0.256 0.000 0.251 33 D C 1.610 177.943 176.300 0.055 0.000 1.201 33 D CA 1.291 55.321 54.000 0.049 0.000 0.996 33 D CB 0.529 41.351 40.800 0.036 0.000 1.101 33 D HN 1.729 nan 8.370 nan 0.000 0.504 34 G N 0.749 109.575 108.800 0.044 0.000 2.665 34 G HA2 -0.368 3.439 3.960 -0.256 0.000 0.326 34 G HA3 -0.368 3.439 3.960 -0.256 0.000 0.326 34 G C 1.220 176.156 174.900 0.061 0.000 1.231 34 G CA 0.963 46.090 45.100 0.046 0.000 0.992 34 G HN 0.691 nan 8.290 nan 0.000 0.549 35 I N 0.405 121.021 120.570 0.077 0.000 3.001 35 I HA 0.284 4.300 4.170 -0.256 0.000 0.268 35 I C 2.542 178.712 176.117 0.088 0.000 1.267 35 I CA 1.518 62.867 61.300 0.083 0.000 1.472 35 I CB -1.011 37.042 38.000 0.089 0.000 1.089 35 I HN 0.665 nan 8.210 nan 0.000 0.468 36 G N 2.792 111.651 108.800 0.099 0.000 2.732 36 G HA2 -0.262 3.545 3.960 -0.256 0.000 0.222 36 G HA3 -0.262 3.545 3.960 -0.256 0.000 0.222 36 G C -0.383 174.566 174.900 0.082 0.000 1.203 36 G CA 1.647 46.807 45.100 0.099 0.000 0.780 36 G HN 0.381 nan 8.290 nan 0.000 0.621 37 P HA -0.086 nan 4.420 nan 0.000 0.215 37 P C 1.724 179.047 177.300 0.038 0.000 1.163 37 P CA 1.795 64.933 63.100 0.064 0.000 0.894 37 P CB -0.117 31.616 31.700 0.056 0.000 0.791 38 E N -0.549 119.672 120.200 0.036 0.000 2.051 38 E HA -0.166 4.031 4.350 -0.256 0.000 0.192 38 E C 2.089 178.700 176.600 0.020 0.000 0.991 38 E CA 1.343 57.757 56.400 0.023 0.000 0.799 38 E CB -0.685 29.029 29.700 0.024 0.000 0.748 38 E HN 0.385 nan 8.360 nan 0.000 0.449 39 I N -1.215 119.380 120.570 0.042 0.000 2.500 39 I HA -0.080 3.936 4.170 -0.256 0.000 0.252 39 I C 2.023 178.149 176.117 0.015 0.000 1.142 39 I CA 1.069 62.399 61.300 0.051 0.000 1.451 39 I CB -0.337 37.726 38.000 0.105 0.000 1.093 39 I HN -0.130 nan 8.210 nan 0.000 0.430 40 T N 1.604 116.160 114.554 0.003 0.000 2.857 40 T HA -0.049 4.148 4.350 -0.256 0.000 0.266 40 T C 1.776 176.357 174.700 -0.198 0.000 1.048 40 T CA 1.499 63.561 62.100 -0.064 0.000 1.139 40 T CB -0.375 68.495 68.868 0.003 0.000 0.874 40 T HN 0.399 nan 8.240 nan 0.000 0.455 41 N N 1.365 119.973 118.700 -0.153 0.000 2.244 41 N HA 0.035 4.621 4.740 -0.256 0.000 0.183 41 N C 2.111 177.505 175.510 -0.193 0.000 1.016 41 N CA 1.105 54.024 53.050 -0.218 0.000 0.866 41 N CB -0.337 38.081 38.487 -0.115 0.000 0.980 41 N HN 0.404 nan 8.380 nan 0.000 0.430 42 A N 1.118 123.873 122.820 -0.109 0.000 1.898 42 A HA 0.056 4.223 4.320 -0.256 0.000 0.216 42 A C 2.387 179.913 177.584 -0.097 0.000 1.181 42 A CA 1.718 53.711 52.037 -0.074 0.000 0.620 42 A CB -0.693 18.303 19.000 -0.007 0.000 0.819 42 A HN 0.294 nan 8.150 nan 0.000 0.442 43 A N 0.030 122.786 122.820 -0.108 0.000 1.902 43 A HA -0.098 4.068 4.320 -0.256 0.000 0.217 43 A C 2.116 179.587 177.584 -0.188 0.000 1.181 43 A CA 1.539 53.514 52.037 -0.102 0.000 0.623 43 A CB -0.621 18.332 19.000 -0.079 0.000 0.818 43 A HN 0.495 nan 8.150 nan 0.000 0.443 44 I N -0.650 119.680 120.570 -0.400 0.000 2.226 44 I HA -0.274 3.743 4.170 -0.256 0.000 0.245 44 I C 2.573 178.511 176.117 -0.298 0.000 1.100 44 I CA 1.893 62.805 61.300 -0.647 0.000 1.374 44 I CB -0.229 37.094 38.000 -1.128 0.000 1.057 44 I HN 0.388 nan 8.210 nan 0.000 0.413 45 K N 0.837 121.106 120.400 -0.218 0.000 2.057 45 K HA -0.166 4.000 4.320 -0.256 0.000 0.206 45 K C 2.109 178.680 176.600 -0.049 0.000 1.050 45 K CA 1.826 58.048 56.287 -0.108 0.000 0.935 45 K CB 0.015 32.457 32.500 -0.096 0.000 0.715 45 K HN 0.344 nan 8.250 nan 0.000 0.439 46 V N -1.099 118.783 119.914 -0.053 0.000 2.453 46 V HA -0.147 3.820 4.120 -0.256 0.000 0.247 46 V C 2.064 178.175 176.094 0.028 0.000 1.048 46 V CA 1.314 63.598 62.300 -0.026 0.000 1.049 46 V CB -0.557 31.239 31.823 -0.044 0.000 0.672 46 V HN 0.222 nan 8.190 nan 0.000 0.457 47 I N 1.220 121.829 120.570 0.065 0.000 2.226 47 I HA -0.171 3.846 4.170 -0.256 0.000 0.245 47 I C 2.609 178.854 176.117 0.213 0.000 1.100 47 I CA 1.858 63.259 61.300 0.168 0.000 1.374 47 I CB -0.642 37.534 38.000 0.293 0.000 1.057 47 I HN 0.343 nan 8.210 nan 0.000 0.413 48 N N 0.773 119.600 118.700 0.211 0.000 2.166 48 N HA -0.182 4.404 4.740 -0.256 0.000 0.186 48 N C 1.841 177.430 175.510 0.132 0.000 1.019 48 N CA 1.005 54.186 53.050 0.218 0.000 0.856 48 N CB -0.273 38.331 38.487 0.195 0.000 0.993 48 N HN 0.223 nan 8.380 nan 0.000 0.426 49 K N 1.328 121.774 120.400 0.076 0.000 2.057 49 K HA 0.086 4.253 4.320 -0.256 0.000 0.206 49 K C 1.736 178.352 176.600 0.027 0.000 1.050 49 K CA 0.835 57.144 56.287 0.036 0.000 0.935 49 K CB -0.228 32.274 32.500 0.005 0.000 0.715 49 K HN 0.094 nan 8.250 nan 0.000 0.439 50 A N 0.584 123.430 122.820 0.044 0.000 1.933 50 A HA -0.101 4.065 4.320 -0.256 0.000 0.218 50 A C 2.394 179.985 177.584 0.012 0.000 1.175 50 A CA 1.580 53.631 52.037 0.022 0.000 0.628 50 A CB -0.535 18.498 19.000 0.056 0.000 0.814 50 A HN 0.115 nan 8.150 nan 0.000 0.444 51 V N -0.035 119.953 119.914 0.122 0.000 2.358 51 V HA -0.213 3.753 4.120 -0.256 0.000 0.246 51 V C 2.544 178.689 176.094 0.085 0.000 1.047 51 V CA 2.126 64.546 62.300 0.200 0.000 1.035 51 V CB -0.546 31.499 31.823 0.369 0.000 0.658 51 V HN 0.726 nan 8.190 nan 0.000 0.452 52 E N 0.094 120.332 120.200 0.065 0.000 2.047 52 E HA -0.236 3.961 4.350 -0.256 0.000 0.191 52 E C 2.510 179.089 176.600 -0.035 0.000 0.987 52 E CA 0.888 57.306 56.400 0.030 0.000 0.799 52 E CB -0.067 29.655 29.700 0.037 0.000 0.752 52 E HN 0.242 nan 8.360 nan 0.000 0.449 53 R N 0.273 120.737 120.500 -0.061 0.000 2.081 53 R HA -0.061 4.126 4.340 -0.256 0.000 0.235 53 R C 1.997 178.192 176.300 -0.176 0.000 1.131 53 R CA 1.371 57.415 56.100 -0.093 0.000 0.960 53 R CB -0.568 29.685 30.300 -0.078 0.000 0.856 53 R HN 0.235 nan 8.270 nan 0.000 0.436 54 A N -1.049 121.578 122.820 -0.322 0.000 1.975 54 A HA -0.060 4.106 4.320 -0.256 0.000 0.215 54 A C 0.805 177.977 177.584 -0.688 0.000 1.170 54 A CA 0.872 52.542 52.037 -0.611 0.000 0.656 54 A CB -0.063 18.340 19.000 -0.995 0.000 0.821 54 A HN 0.381 nan 8.150 nan 0.000 0.449 55 Y N -1.358 118.874 120.300 -0.114 0.000 2.626 55 Y HA 0.438 4.834 4.550 -0.256 0.000 0.248 55 Y C 1.579 177.412 175.900 -0.111 0.000 1.147 55 Y CA -0.539 57.469 58.100 -0.154 0.000 1.219 55 Y CB -0.348 37.943 38.460 -0.282 0.000 1.279 55 Y HN 0.449 nan 8.280 nan 0.000 0.541 56 G N 1.517 110.326 108.800 0.015 0.000 2.574 56 G HA2 -0.375 3.431 3.960 -0.256 0.000 0.286 56 G HA3 -0.375 3.431 3.960 -0.256 0.000 0.286 56 G C 1.170 176.087 174.900 0.028 0.000 1.212 56 G CA 0.786 45.893 45.100 0.012 0.000 0.979 56 G HN 0.678 nan 8.290 nan 0.000 0.557 57 S N -0.241 115.470 115.700 0.017 0.000 2.577 57 S HA 0.334 4.650 4.470 -0.256 0.000 0.219 57 S C 2.119 176.720 174.600 0.002 0.000 0.962 57 S CA 1.166 59.376 58.200 0.017 0.000 0.921 57 S CB 0.244 63.452 63.200 0.015 0.000 0.789 57 S HN 1.994 nan 8.310 nan 0.000 0.497 58 S N 1.258 116.951 115.700 -0.011 0.000 2.474 58 S HA 0.143 4.460 4.470 -0.256 0.000 0.235 58 S C 0.679 175.217 174.600 -0.104 0.000 0.997 58 S CA -0.285 57.885 58.200 -0.050 0.000 0.949 58 S CB -0.243 62.922 63.200 -0.059 0.000 0.766 58 S HN 0.589 nan 8.310 nan 0.000 0.517 59 R N 0.060 120.496 120.500 -0.107 0.000 2.698 59 R HA 0.643 4.829 4.340 -0.256 0.000 0.275 59 R C -1.429 174.875 176.300 0.007 0.000 1.001 59 R CA -0.550 55.450 56.100 -0.166 0.000 0.896 59 R CB 1.794 31.695 30.300 -0.664 0.000 1.218 59 R HN 0.356 nan 8.270 nan 0.000 0.462 60 E N 3.008 123.279 120.200 0.118 0.000 2.397 60 E HA 0.197 4.393 4.350 -0.256 0.000 0.293 60 E C -1.233 175.448 176.600 0.136 0.000 0.930 60 E CA -0.510 55.981 56.400 0.151 0.000 0.793 60 E CB 1.702 31.458 29.700 0.093 0.000 1.259 60 E HN 0.493 nan 8.360 nan 0.000 0.406 61 I N 4.118 124.732 120.570 0.073 0.000 2.471 61 I HA 0.111 4.128 4.170 -0.256 0.000 0.286 61 I C 0.109 176.049 176.117 -0.296 0.000 1.079 61 I CA -0.228 60.921 61.300 -0.252 0.000 1.398 61 I CB 0.535 38.141 38.000 -0.656 0.000 1.403 61 I HN 0.164 nan 8.210 nan 0.000 0.530 62 K N 6.951 127.188 120.400 -0.272 0.000 2.244 62 K HA 0.197 4.364 4.320 -0.256 0.000 0.263 62 K C -1.071 175.428 176.600 -0.168 0.000 1.103 62 K CA -0.324 55.883 56.287 -0.134 0.000 0.966 62 K CB 0.070 32.520 32.500 -0.084 0.000 1.429 62 K HN 0.365 nan 8.250 nan 0.000 0.434 63 W N 3.073 124.384 121.300 0.019 0.000 2.181 63 W HA 0.179 4.685 4.660 -0.256 0.000 0.335 63 W C 0.590 177.155 176.519 0.076 0.000 1.310 63 W CA -0.502 56.892 57.345 0.082 0.000 1.226 63 W CB 0.544 30.077 29.460 0.122 0.000 1.155 63 W HN 0.186 nan 8.180 nan 0.000 0.565 64 L N 4.151 125.548 121.223 0.290 0.000 2.457 64 L HA 0.310 4.497 4.340 -0.256 0.000 0.266 64 L C -0.429 176.293 176.870 -0.248 0.000 0.979 64 L CA -0.625 54.206 54.840 -0.015 0.000 0.857 64 L CB 1.205 43.124 42.059 -0.233 0.000 1.213 64 L HN 0.596 nan 8.230 nan 0.000 0.418 65 E N 4.005 123.919 120.200 -0.477 0.000 2.360 65 E HA 0.462 4.659 4.350 -0.256 0.000 0.269 65 E C -1.010 175.134 176.600 -0.761 0.000 1.022 65 E CA -0.397 55.428 56.400 -0.958 0.000 0.887 65 E CB 1.336 30.543 29.700 -0.823 0.000 0.990 65 E HN 0.508 nan 8.360 nan 0.000 0.426 66 V N 1.771 121.257 119.914 -0.714 0.000 2.914 66 V HA 0.508 4.474 4.120 -0.256 0.000 0.314 66 V C -1.051 174.879 176.094 -0.273 0.000 1.084 66 V CA -1.004 60.774 62.300 -0.870 0.000 0.963 66 V CB 1.050 32.438 31.823 -0.726 0.000 1.025 66 V HN 0.627 nan 8.190 nan 0.000 0.432 67 Y N 1.667 122.013 120.300 0.076 0.000 2.334 67 Y HA 0.865 5.262 4.550 -0.256 0.000 0.328 67 Y C 0.552 176.531 175.900 0.131 0.000 1.130 67 Y CA -0.272 57.897 58.100 0.115 0.000 1.163 67 Y CB 1.995 40.553 38.460 0.164 0.000 1.207 67 Y HN 1.143 nan 8.280 nan 0.000 0.471 68 A N 1.492 124.490 122.820 0.297 0.000 2.605 68 A HA 0.730 4.896 4.320 -0.256 0.000 0.294 68 A C -0.087 177.598 177.584 0.169 0.000 1.062 68 A CA -0.135 52.061 52.037 0.264 0.000 0.682 68 A CB 0.943 20.112 19.000 0.281 0.000 1.278 68 A HN 1.414 nan 8.150 nan 0.000 0.410 69 G N 1.000 109.881 108.800 0.136 0.000 2.553 69 G HA2 -0.134 3.673 3.960 -0.256 0.000 0.242 69 G HA3 -0.134 3.673 3.960 -0.256 0.000 0.242 69 G C 0.797 175.734 174.900 0.062 0.000 1.277 69 G CA 1.176 46.323 45.100 0.078 0.000 0.910 69 G HN 2.002 nan 8.290 nan 0.000 0.576 70 E N 0.496 120.720 120.200 0.039 0.000 2.153 70 E HA -0.154 4.043 4.350 -0.256 0.000 0.194 70 E C 2.200 178.801 176.600 0.002 0.000 0.988 70 E CA 1.540 57.952 56.400 0.020 0.000 0.811 70 E CB -0.139 29.569 29.700 0.013 0.000 0.746 70 E HN 0.620 nan 8.360 nan 0.000 0.466 71 K N 0.948 121.348 120.400 -0.000 0.000 2.057 71 K HA -0.084 4.083 4.320 -0.256 0.000 0.206 71 K C 2.207 178.745 176.600 -0.103 0.000 1.050 71 K CA 1.175 57.423 56.287 -0.066 0.000 0.935 71 K CB -0.191 32.269 32.500 -0.067 0.000 0.715 71 K HN 0.194 nan 8.250 nan 0.000 0.439 72 A N 1.268 124.092 122.820 0.006 0.000 1.969 72 A HA -0.136 4.030 4.320 -0.256 0.000 0.218 72 A C 1.829 179.433 177.584 0.033 0.000 1.169 72 A CA 1.344 53.421 52.037 0.066 0.000 0.635 72 A CB -0.356 18.759 19.000 0.190 0.000 0.810 72 A HN 0.395 nan 8.150 nan 0.000 0.445 73 E N 0.042 120.259 120.200 0.027 0.000 2.110 73 E HA -0.191 4.006 4.350 -0.256 0.000 0.193 73 E C 1.984 178.580 176.600 -0.007 0.000 0.988 73 E CA 1.373 57.784 56.400 0.018 0.000 0.804 73 E CB -0.136 29.575 29.700 0.018 0.000 0.745 73 E HN 0.644 nan 8.360 nan 0.000 0.458 74 K N 0.187 120.569 120.400 -0.031 0.000 2.007 74 K HA -0.088 4.079 4.320 -0.256 0.000 0.206 74 K C 2.151 178.714 176.600 -0.062 0.000 1.047 74 K CA 0.728 56.988 56.287 -0.045 0.000 0.937 74 K CB -0.052 32.415 32.500 -0.055 0.000 0.718 74 K HN -0.043 nan 8.250 nan 0.000 0.438 75 L N 0.257 121.415 121.223 -0.109 0.000 2.072 75 L HA -0.106 4.081 4.340 -0.256 0.000 0.205 75 L C 1.828 178.671 176.870 -0.045 0.000 1.079 75 L CA 1.352 56.119 54.840 -0.122 0.000 0.752 75 L CB -0.229 41.650 42.059 -0.300 0.000 0.906 75 L HN 0.125 nan 8.230 nan 0.000 0.436 76 V N -5.379 114.529 119.914 -0.010 0.000 3.199 76 V HA 0.396 4.362 4.120 -0.256 0.000 0.331 76 V C 0.227 176.331 176.094 0.017 0.000 1.446 76 V CA -0.466 61.843 62.300 0.016 0.000 1.120 76 V CB -0.607 31.244 31.823 0.047 0.000 1.051 76 V HN 0.458 nan 8.190 nan 0.000 0.495 77 N N 1.684 120.391 118.700 0.012 0.000 2.721 77 N HA -0.198 4.388 4.740 -0.256 0.000 0.249 77 N C -0.487 175.040 175.510 0.030 0.000 1.072 77 N CA 1.650 54.709 53.050 0.015 0.000 0.710 77 N CB -1.051 37.441 38.487 0.008 0.000 0.993 77 N HN 0.905 nan 8.380 nan 0.000 0.547 78 D N -1.473 118.955 120.400 0.048 0.000 2.861 78 D HA 0.290 4.777 4.640 -0.256 0.000 0.216 78 D C 0.625 176.987 176.300 0.104 0.000 1.323 78 D CA -0.614 53.427 54.000 0.067 0.000 0.917 78 D CB 1.159 41.994 40.800 0.058 0.000 1.582 78 D HN -0.065 nan 8.370 nan 0.000 0.576 79 R N 2.061 122.630 120.500 0.116 0.000 2.127 79 R HA 0.006 4.192 4.340 -0.256 0.000 0.238 79 R C 0.480 176.939 176.300 0.266 0.000 1.134 79 R CA 1.215 57.402 56.100 0.145 0.000 0.975 79 R CB -0.089 30.275 30.300 0.107 0.000 0.865 79 R HN 0.312 nan 8.270 nan 0.000 0.447 80 F N 1.814 121.794 119.950 0.050 0.000 2.794 80 F HA 0.400 4.774 4.527 -0.256 0.000 0.353 80 F C -2.488 173.349 175.800 0.061 0.000 1.371 80 F CA -3.504 54.529 58.000 0.055 0.000 1.173 80 F CB 0.943 39.963 39.000 0.034 0.000 1.693 80 F HN -0.101 nan 8.300 nan 0.000 0.606 81 P HA -0.045 nan 4.420 nan 0.000 0.266 81 P C 0.664 177.856 177.300 -0.181 0.000 1.193 81 P CA 0.107 63.176 63.100 -0.051 0.000 0.770 81 P CB 1.152 32.875 31.700 0.038 0.000 0.836 82 K N 1.986 122.316 120.400 -0.116 0.000 2.103 82 K HA -0.221 3.945 4.320 -0.256 0.000 0.207 82 K C 1.521 178.061 176.600 -0.099 0.000 1.048 82 K CA 1.837 58.052 56.287 -0.121 0.000 0.930 82 K CB -0.103 32.358 32.500 -0.066 0.000 0.716 82 K HN 0.278 nan 8.250 nan 0.000 0.444 83 E N -0.156 120.015 120.200 -0.048 0.000 2.110 83 E HA -0.114 4.082 4.350 -0.256 0.000 0.193 83 E C 1.904 178.597 176.600 0.155 0.000 0.988 83 E CA 1.734 58.155 56.400 0.035 0.000 0.804 83 E CB -0.246 29.415 29.700 -0.065 0.000 0.745 83 E HN 0.299 nan 8.360 nan 0.000 0.458 84 T N 0.856 115.458 114.554 0.080 0.000 2.777 84 T HA -0.148 4.048 4.350 -0.256 0.000 0.266 84 T C 1.706 176.285 174.700 -0.202 0.000 1.040 84 T CA 1.227 63.299 62.100 -0.048 0.000 1.141 84 T CB -0.185 68.618 68.868 -0.108 0.000 0.868 84 T HN 0.212 nan 8.240 nan 0.000 0.444 85 Q N 0.782 120.363 119.800 -0.365 0.000 2.084 85 Q HA -0.135 4.051 4.340 -0.256 0.000 0.202 85 Q C 2.356 178.283 176.000 -0.121 0.000 0.978 85 Q CA 1.292 56.904 55.803 -0.319 0.000 0.844 85 Q CB -0.188 28.337 28.738 -0.356 0.000 0.898 85 Q HN 0.638 nan 8.270 nan 0.000 0.426 86 E N 0.203 120.355 120.200 -0.080 0.000 2.077 86 E HA -0.167 4.030 4.350 -0.256 0.000 0.193 86 E C 2.035 178.626 176.600 -0.015 0.000 0.989 86 E CA 0.946 57.325 56.400 -0.036 0.000 0.800 86 E CB -0.037 29.657 29.700 -0.011 0.000 0.746 86 E HN 0.324 nan 8.360 nan 0.000 0.452 87 M N 0.421 120.031 119.600 0.016 0.000 2.159 87 M HA -0.107 4.220 4.480 -0.256 0.000 0.263 87 M C 2.380 178.730 176.300 0.082 0.000 1.063 87 M CA 1.221 56.566 55.300 0.076 0.000 1.110 87 M CB -0.771 31.821 32.600 -0.014 0.000 1.374 87 M HN 0.156 nan 8.290 nan 0.000 0.411 88 L N -0.361 120.873 121.223 0.019 0.000 2.046 88 L HA -0.202 3.984 4.340 -0.256 0.000 0.208 88 L C 2.361 179.242 176.870 0.018 0.000 1.077 88 L CA 0.968 55.831 54.840 0.039 0.000 0.747 88 L CB -0.567 41.523 42.059 0.052 0.000 0.896 88 L HN 0.248 nan 8.230 nan 0.000 0.432 89 L N -0.427 120.788 121.223 -0.014 0.000 2.201 89 L HA -0.197 3.990 4.340 -0.256 0.000 0.212 89 L C 2.584 179.411 176.870 -0.072 0.000 1.105 89 L CA 1.058 55.877 54.840 -0.035 0.000 0.775 89 L CB -0.377 41.659 42.059 -0.038 0.000 0.913 89 L HN 0.265 nan 8.230 nan 0.000 0.440 90 K N -0.228 120.100 120.400 -0.120 0.000 2.044 90 K HA -0.123 4.044 4.320 -0.256 0.000 0.204 90 K C 1.992 178.363 176.600 -0.382 0.000 1.045 90 K CA 1.262 57.372 56.287 -0.295 0.000 0.951 90 K CB -0.096 32.131 32.500 -0.455 0.000 0.738 90 K HN 0.128 nan 8.250 nan 0.000 0.443 91 Y N 0.181 120.464 120.300 -0.029 0.000 2.476 91 Y HA 0.172 4.568 4.550 -0.256 0.000 0.283 91 Y C 0.739 176.630 175.900 -0.015 0.000 1.109 91 Y CA 0.398 58.477 58.100 -0.036 0.000 1.246 91 Y CB 0.419 38.847 38.460 -0.053 0.000 1.068 91 Y HN 0.045 nan 8.280 nan 0.000 0.552 92 R N -0.949 119.615 120.500 0.107 0.000 4.024 92 R HA -0.183 4.004 4.340 -0.256 0.000 0.391 92 R C -0.863 175.465 176.300 0.047 0.000 1.157 92 R CA 0.850 56.978 56.100 0.047 0.000 1.215 92 R CB -2.522 27.790 30.300 0.020 0.000 1.738 92 R HN 0.088 nan 8.270 nan 0.000 0.566 93 V N 0.713 120.686 119.914 0.098 0.000 2.531 93 V HA 0.668 4.635 4.120 -0.256 0.000 0.301 93 V C -0.329 175.881 176.094 0.193 0.000 1.034 93 V CA -0.683 61.714 62.300 0.163 0.000 0.865 93 V CB 2.022 33.915 31.823 0.116 0.000 0.995 93 V HN 0.027 nan 8.190 nan 0.000 0.424 94 V N 6.367 126.447 119.914 0.276 0.000 2.932 94 V HA 0.671 4.638 4.120 -0.256 0.000 0.307 94 V C -1.692 174.623 176.094 0.367 0.000 1.147 94 V CA -0.689 61.769 62.300 0.263 0.000 0.951 94 V CB 2.245 34.168 31.823 0.166 0.000 1.031 94 V HN 0.783 nan 8.190 nan 0.000 0.426 95 L N 6.754 128.201 121.223 0.373 0.000 2.276 95 L HA 0.684 4.871 4.340 -0.256 0.000 0.286 95 L C -0.306 176.724 176.870 0.267 0.000 1.024 95 L CA 0.039 55.093 54.840 0.356 0.000 0.826 95 L CB 0.999 43.288 42.059 0.383 0.000 1.211 95 L HN 0.785 nan 8.230 nan 0.000 0.422 96 K N 3.812 124.324 120.400 0.187 0.000 2.376 96 K HA 0.830 4.997 4.320 -0.256 0.000 0.257 96 K C 0.111 176.762 176.600 0.084 0.000 0.939 96 K CA -0.675 55.692 56.287 0.132 0.000 0.809 96 K CB 1.527 34.081 32.500 0.090 0.000 1.121 96 K HN 0.573 nan 8.250 nan 0.000 0.425 97 G N 2.666 111.522 108.800 0.093 0.000 2.683 97 G HA2 0.224 4.031 3.960 -0.256 0.000 0.260 97 G HA3 0.224 4.031 3.960 -0.256 0.000 0.260 97 G C -2.187 172.733 174.900 0.033 0.000 1.238 97 G CA -1.267 43.872 45.100 0.065 0.000 0.934 97 G HN 0.586 nan 8.290 nan 0.000 0.534 98 P HA 0.271 nan 4.420 nan 0.000 0.275 98 P C -0.766 176.554 177.300 0.034 0.000 1.227 98 P CA 0.046 63.157 63.100 0.018 0.000 0.781 98 P CB 1.212 32.954 31.700 0.069 0.000 0.906 99 L N 1.967 123.197 121.223 0.012 0.000 2.381 99 L HA 0.365 4.551 4.340 -0.256 0.000 0.268 99 L C 1.017 177.886 176.870 -0.000 0.000 0.997 99 L CA -1.142 53.704 54.840 0.010 0.000 0.818 99 L CB 1.817 43.874 42.059 -0.004 0.000 1.310 99 L HN 0.292 nan 8.230 nan 0.000 0.416 110 V N 2.144 121.902 119.914 -0.260 0.000 2.427 110 V HA -0.148 3.818 4.120 -0.256 0.000 0.248 110 V C 2.449 178.310 176.094 -0.388 0.000 1.051 110 V CA 2.087 64.105 62.300 -0.471 0.000 1.048 110 V CB -1.119 30.503 31.823 -0.335 0.000 0.666 110 V HN 0.864 nan 8.190 nan 0.000 0.456 111 N N 0.319 118.884 118.700 -0.225 0.000 2.069 111 N HA -0.176 4.411 4.740 -0.256 0.000 0.191 111 N C 1.917 177.322 175.510 -0.174 0.000 1.031 111 N CA 1.733 54.679 53.050 -0.172 0.000 0.852 111 N CB -0.623 37.788 38.487 -0.128 0.000 1.018 111 N HN 0.439 nan 8.380 nan 0.000 0.423 112 V N 1.553 121.367 119.914 -0.167 0.000 2.427 112 V HA -0.116 3.850 4.120 -0.256 0.000 0.248 112 V C 2.308 178.316 176.094 -0.143 0.000 1.051 112 V CA 1.968 64.186 62.300 -0.136 0.000 1.048 112 V CB -0.716 31.040 31.823 -0.113 0.000 0.666 112 V HN 0.301 nan 8.190 nan 0.000 0.456 113 A N -0.023 122.665 122.820 -0.220 0.000 1.902 113 A HA -0.137 4.029 4.320 -0.256 0.000 0.217 113 A C 2.135 179.638 177.584 -0.135 0.000 1.181 113 A CA 2.147 54.055 52.037 -0.215 0.000 0.623 113 A CB -0.606 18.120 19.000 -0.456 0.000 0.818 113 A HN 0.609 nan 8.150 nan 0.000 0.443 114 I N -1.120 119.333 120.570 -0.194 0.000 2.202 114 I HA -0.248 3.768 4.170 -0.256 0.000 0.242 114 I C 2.778 178.868 176.117 -0.045 0.000 1.091 114 I CA 1.274 62.551 61.300 -0.037 0.000 1.368 114 I CB -0.354 37.619 38.000 -0.046 0.000 1.058 114 I HN 0.281 nan 8.210 nan 0.000 0.410 115 R N 0.529 120.976 120.500 -0.089 0.000 2.091 115 R HA -0.167 4.020 4.340 -0.256 0.000 0.238 115 R C 2.321 178.591 176.300 -0.050 0.000 1.136 115 R CA 1.400 57.446 56.100 -0.089 0.000 0.959 115 R CB -0.364 29.876 30.300 -0.100 0.000 0.856 115 R HN 0.348 nan 8.270 nan 0.000 0.437 116 L N 0.594 121.797 121.223 -0.033 0.000 2.005 116 L HA -0.157 4.029 4.340 -0.256 0.000 0.207 116 L C 2.722 179.599 176.870 0.011 0.000 1.072 116 L CA 1.306 56.143 54.840 -0.005 0.000 0.744 116 L CB -0.421 41.636 42.059 -0.003 0.000 0.895 116 L HN 0.290 nan 8.230 nan 0.000 0.433 117 M N -1.169 118.448 119.600 0.029 0.000 2.358 117 M HA -0.167 4.159 4.480 -0.256 0.000 0.264 117 M C 1.464 177.772 176.300 0.013 0.000 1.064 117 M CA 1.855 57.180 55.300 0.042 0.000 1.093 117 M CB -0.311 32.346 32.600 0.096 0.000 1.401 117 M HN 0.181 nan 8.290 nan 0.000 0.440 118 L N 0.190 121.407 121.223 -0.010 0.000 2.693 118 L HA 0.203 4.390 4.340 -0.256 0.000 0.235 118 L C -0.050 176.785 176.870 -0.060 0.000 1.127 118 L CA -0.247 54.563 54.840 -0.050 0.000 0.914 118 L CB -0.128 41.887 42.059 -0.074 0.000 1.193 118 L HN 0.289 nan 8.230 nan 0.000 0.502 119 D N 1.792 122.180 120.400 -0.019 0.000 2.697 119 D HA -0.214 4.272 4.640 -0.256 0.000 0.235 119 D C -0.085 176.214 176.300 -0.003 0.000 1.167 119 D CA 0.575 54.592 54.000 0.029 0.000 0.656 119 D CB -0.828 40.020 40.800 0.081 0.000 1.025 119 D HN 0.232 nan 8.370 nan 0.000 0.419 120 L N 1.763 122.922 121.223 -0.106 0.000 2.395 120 L HA 0.117 4.304 4.340 -0.256 0.000 0.268 120 L C 1.505 178.233 176.870 -0.238 0.000 1.223 120 L CA -0.676 54.007 54.840 -0.260 0.000 1.093 120 L CB -0.626 41.275 42.059 -0.264 0.000 1.349 120 L HN 0.262 nan 8.230 nan 0.000 0.427 121 Y N 0.339 120.592 120.300 -0.079 0.000 2.561 121 Y HA 0.342 4.748 4.550 -0.241 0.000 0.291 121 Y C 0.906 176.772 175.900 -0.056 0.000 1.141 121 Y CA -0.393 57.676 58.100 -0.050 0.000 1.303 121 Y CB -0.230 38.216 38.460 -0.024 0.000 1.015 121 Y HN 0.367 nan 8.280 nan 0.000 0.547 122 A N 1.412 123.967 122.820 -0.442 0.000 2.287 122 A HA 0.439 4.606 4.320 -0.256 0.000 0.317 122 A C -1.108 176.286 177.584 -0.316 0.000 1.220 122 A CA -0.763 51.121 52.037 -0.256 0.000 0.835 122 A CB 0.159 18.975 19.000 -0.307 0.000 1.180 122 A HN 0.432 nan 8.150 nan 0.000 0.500 123 N N 2.541 121.114 118.700 -0.212 0.000 2.426 123 N HA 0.439 5.026 4.740 -0.256 0.000 0.257 123 N C -0.772 174.552 175.510 -0.310 0.000 1.002 123 N CA -0.292 52.611 53.050 -0.244 0.000 0.942 123 N CB 0.417 38.817 38.487 -0.144 0.000 1.112 123 N HN 0.431 nan 8.380 nan 0.000 0.499 124 I N 3.564 123.889 120.570 -0.408 0.000 2.354 124 I HA 0.389 4.406 4.170 -0.256 0.000 0.292 124 I C -0.043 175.913 176.117 -0.269 0.000 0.989 124 I CA -0.618 60.396 61.300 -0.477 0.000 1.188 124 I CB 1.155 38.794 38.000 -0.602 0.000 1.342 124 I HN 0.426 nan 8.210 nan 0.000 0.457 125 R N 6.911 127.295 120.500 -0.193 0.000 2.415 125 R HA 0.385 4.572 4.340 -0.256 0.000 0.292 125 R C -2.676 173.601 176.300 -0.039 0.000 1.295 125 R CA -1.758 54.288 56.100 -0.090 0.000 1.137 125 R CB 1.563 31.829 30.300 -0.056 0.000 1.135 125 R HN 0.327 nan 8.270 nan 0.000 0.560 126 P HA 0.212 nan 4.420 nan 0.000 0.284 126 P C -0.563 176.761 177.300 0.041 0.000 1.253 126 P CA -0.418 62.696 63.100 0.022 0.000 0.800 126 P CB 1.970 33.691 31.700 0.036 0.000 0.961 127 V N 3.586 123.536 119.914 0.060 0.000 2.610 127 V HA 0.495 4.462 4.120 -0.256 0.000 0.288 127 V C -0.982 175.166 176.094 0.090 0.000 1.055 127 V CA -0.551 61.791 62.300 0.069 0.000 0.902 127 V CB 1.152 33.015 31.823 0.066 0.000 1.030 127 V HN 0.748 nan 8.190 nan 0.000 0.448 128 K N 5.181 125.635 120.400 0.092 0.000 2.435 128 K HA 0.544 4.710 4.320 -0.256 0.000 0.251 128 K C -1.051 175.626 176.600 0.129 0.000 0.954 128 K CA -0.930 55.428 56.287 0.118 0.000 0.820 128 K CB 2.228 34.792 32.500 0.106 0.000 1.292 128 K HN 0.641 nan 8.250 nan 0.000 0.436 129 Y N 2.552 122.882 120.300 0.052 0.000 2.702 129 Y HA 0.188 4.584 4.550 -0.256 0.000 0.336 129 Y C -0.653 175.275 175.900 0.047 0.000 1.235 129 Y CA 0.206 58.333 58.100 0.046 0.000 1.492 129 Y CB 0.524 39.010 38.460 0.043 0.000 1.308 129 Y HN 0.447 nan 8.280 nan 0.000 0.589 130 I N 5.910 125.947 120.570 -0.888 0.000 2.410 130 I HA 0.117 4.134 4.170 -0.256 0.000 0.286 130 I C -0.602 174.851 176.117 -1.107 0.000 1.009 130 I CA -0.989 59.882 61.300 -0.715 0.000 1.111 130 I CB 1.542 39.366 38.000 -0.293 0.000 1.262 130 I HN 0.621 nan 8.210 nan 0.000 0.443 131 E N 5.042 124.780 120.200 -0.769 0.000 2.729 131 E HA 0.147 4.344 4.350 -0.256 0.000 0.246 131 E C 1.042 177.567 176.600 -0.125 0.000 0.984 131 E CA 1.545 57.763 56.400 -0.303 0.000 0.951 131 E CB 0.058 29.740 29.700 -0.031 0.000 0.914 131 E HN 0.821 nan 8.360 nan 0.000 0.509 132 G N 3.515 112.328 108.800 0.022 0.000 2.218 132 G HA2 -0.233 3.573 3.960 -0.256 0.000 0.216 132 G HA3 -0.233 3.573 3.960 -0.256 0.000 0.216 132 G C 0.054 174.980 174.900 0.043 0.000 0.994 132 G CA 0.002 45.129 45.100 0.044 0.000 0.637 132 G HN 0.473 nan 8.290 nan 0.000 0.505 133 L N 1.621 122.854 121.223 0.015 0.000 2.375 133 L HA 0.482 4.669 4.340 -0.256 0.000 0.271 133 L C 0.595 177.504 176.870 0.064 0.000 1.107 133 L CA -1.080 53.779 54.840 0.032 0.000 0.806 133 L CB 0.727 42.782 42.059 -0.007 0.000 1.146 133 L HN 0.042 nan 8.230 nan 0.000 0.447 134 E N 1.589 121.802 120.200 0.022 0.000 2.413 134 E HA 0.100 4.297 4.350 -0.256 0.000 0.263 134 E C -0.434 176.159 176.600 -0.011 0.000 1.015 134 E CA 0.163 56.547 56.400 -0.026 0.000 0.916 134 E CB 1.300 30.910 29.700 -0.150 0.000 0.947 134 E HN 0.483 nan 8.360 nan 0.000 0.440 135 S N 2.093 117.789 115.700 -0.008 0.000 2.540 135 S HA 0.379 4.696 4.470 -0.256 0.000 0.275 135 S C -2.037 172.550 174.600 -0.022 0.000 1.123 135 S CA -1.300 56.906 58.200 0.009 0.000 0.907 135 S CB 1.409 64.647 63.200 0.063 0.000 1.081 135 S HN 0.218 nan 8.310 nan 0.000 0.476 136 P HA 0.110 nan 4.420 nan 0.000 0.225 136 P C 0.064 177.355 177.300 -0.014 0.000 1.156 136 P CA 0.182 63.268 63.100 -0.023 0.000 0.787 136 P CB 0.037 31.729 31.700 -0.012 0.000 0.802 137 L N 0.516 121.736 121.223 -0.005 0.000 2.371 137 L HA 0.211 4.397 4.340 -0.256 0.000 0.272 137 L C 1.906 178.745 176.870 -0.051 0.000 1.124 137 L CA 0.191 55.028 54.840 -0.006 0.000 0.816 137 L CB 0.427 42.496 42.059 0.015 0.000 1.129 137 L HN -0.240 nan 8.230 nan 0.000 0.448 138 K N 1.035 121.398 120.400 -0.062 0.000 2.103 138 K HA -0.035 4.132 4.320 -0.256 0.000 0.204 138 K C -0.260 176.080 176.600 -0.434 0.000 1.052 138 K CA 1.130 57.292 56.287 -0.207 0.000 0.945 138 K CB 0.111 32.528 32.500 -0.139 0.000 0.722 138 K HN 0.628 nan 8.250 nan 0.000 0.443 139 H N -0.401 118.631 119.070 -0.063 0.000 2.423 139 H HA 0.143 4.545 4.556 -0.256 0.000 0.237 139 H C -2.075 173.173 175.328 -0.133 0.000 1.391 139 H CA -1.538 54.448 56.048 -0.103 0.000 1.453 139 H CB 1.307 31.019 29.762 -0.083 0.000 1.484 139 H HN 0.138 nan 8.280 nan 0.000 0.505 140 P HA 0.010 nan 4.420 nan 0.000 0.255 140 P C 0.574 177.664 177.300 -0.350 0.000 1.248 140 P CA 0.291 63.303 63.100 -0.145 0.000 0.807 140 P CB 0.852 32.527 31.700 -0.042 0.000 1.150 141 E N 1.870 121.740 120.200 -0.551 0.000 2.086 141 E HA -0.205 3.992 4.350 -0.256 0.000 0.205 141 E C 1.445 177.950 176.600 -0.157 0.000 1.027 141 E CA 1.701 57.756 56.400 -0.575 0.000 0.830 141 E CB -0.840 28.683 29.700 -0.295 0.000 0.751 141 E HN 0.371 nan 8.360 nan 0.000 0.456 142 K N 0.441 120.800 120.400 -0.067 0.000 2.504 142 K HA 0.135 4.301 4.320 -0.256 0.000 0.199 142 K C -0.543 176.084 176.600 0.044 0.000 1.028 142 K CA -0.124 56.167 56.287 0.006 0.000 1.164 142 K CB 0.536 33.029 32.500 -0.011 0.000 0.877 142 K HN -0.039 nan 8.250 nan 0.000 0.508 143 V N 2.658 122.616 119.914 0.072 0.000 2.415 143 V HA 0.009 3.976 4.120 -0.256 0.000 0.267 143 V C -0.238 175.936 176.094 0.135 0.000 1.042 143 V CA 0.159 62.523 62.300 0.107 0.000 1.000 143 V CB 0.484 32.386 31.823 0.131 0.000 1.015 143 V HN 0.214 nan 8.190 nan 0.000 0.478 144 D N 6.027 126.497 120.400 0.116 0.000 2.445 144 D HA 0.403 4.889 4.640 -0.256 0.000 0.236 144 D C -0.601 175.768 176.300 0.116 0.000 1.315 144 D CA -0.394 53.675 54.000 0.116 0.000 0.924 144 D CB 0.759 41.623 40.800 0.107 0.000 1.447 144 D HN 0.547 nan 8.370 nan 0.000 0.532 145 M N 0.403 120.073 119.600 0.117 0.000 2.667 145 M HA 0.690 5.017 4.480 -0.256 0.000 0.286 145 M C -1.363 174.999 176.300 0.102 0.000 1.270 145 M CA -0.948 54.424 55.300 0.120 0.000 0.826 145 M CB 2.727 35.410 32.600 0.138 0.000 1.743 145 M HN 0.002 nan 8.290 nan 0.000 0.460 146 I N 1.923 122.558 120.570 0.109 0.000 2.512 146 I HA 0.442 4.458 4.170 -0.256 0.000 0.287 146 I C -1.227 174.985 176.117 0.158 0.000 1.069 146 I CA -0.565 60.801 61.300 0.110 0.000 1.056 146 I CB 2.276 40.355 38.000 0.131 0.000 1.229 146 I HN 0.670 nan 8.210 nan 0.000 0.429 147 I N 5.694 126.314 120.570 0.084 0.000 2.342 147 I HA 0.274 4.290 4.170 -0.256 0.000 0.291 147 I C -0.769 175.412 176.117 0.106 0.000 1.010 147 I CA -0.138 61.214 61.300 0.087 0.000 1.308 147 I CB 0.770 38.772 38.000 0.004 0.000 1.400 147 I HN 0.408 nan 8.210 nan 0.000 0.488 148 F N 6.285 126.208 119.950 -0.044 0.000 2.293 148 F HA 0.390 4.762 4.527 -0.258 0.000 0.370 148 F C 0.524 176.332 175.800 0.014 0.000 1.090 148 F CA -0.585 57.406 58.000 -0.016 0.000 1.133 148 F CB 0.699 39.703 39.000 0.007 0.000 1.360 148 F HN 0.387 nan 8.300 nan 0.000 0.489 149 R N 3.427 123.970 120.500 0.072 0.000 2.294 149 R HA 0.161 4.348 4.340 -0.256 0.000 0.319 149 R C -0.214 176.140 176.300 0.090 0.000 0.984 149 R CA -0.522 55.613 56.100 0.058 0.000 0.861 149 R CB 1.159 31.453 30.300 -0.010 0.000 1.104 149 R HN 0.453 nan 8.270 nan 0.000 0.451 150 E N 3.229 123.518 120.200 0.149 0.000 2.324 150 E HA -0.068 4.129 4.350 -0.256 0.000 0.271 150 E C -0.559 176.107 176.600 0.110 0.000 1.028 150 E CA 0.238 56.752 56.400 0.191 0.000 0.890 150 E CB 0.683 30.543 29.700 0.266 0.000 1.004 150 E HN 0.503 nan 8.360 nan 0.000 0.431 151 N N 2.606 121.373 118.700 0.111 0.000 2.401 151 N HA 0.029 4.616 4.740 -0.256 0.000 0.264 151 N C 0.059 175.625 175.510 0.093 0.000 1.238 151 N CA 0.365 53.462 53.050 0.078 0.000 0.889 151 N CB 0.367 38.863 38.487 0.015 0.000 1.196 151 N HN 0.449 nan 8.380 nan 0.000 0.511 152 T N -5.145 109.475 114.554 0.110 0.000 3.080 152 T HA 0.234 4.431 4.350 -0.256 0.000 0.280 152 T C 0.217 174.973 174.700 0.094 0.000 0.926 152 T CA -0.332 61.828 62.100 0.100 0.000 0.883 152 T CB 0.499 69.431 68.868 0.106 0.000 1.194 152 T HN -0.116 nan 8.240 nan 0.000 0.541 153 D N 0.602 121.057 120.400 0.091 0.000 2.589 153 D HA 0.535 5.021 4.640 -0.256 0.000 0.268 153 D C 0.035 176.357 176.300 0.036 0.000 1.182 153 D CA 0.104 54.152 54.000 0.079 0.000 1.087 153 D CB 1.194 42.060 40.800 0.109 0.000 1.186 153 D HN 0.116 nan 8.370 nan 0.000 0.620 154 D N -1.442 118.970 120.400 0.020 0.000 4.160 154 D HA -0.212 4.275 4.640 -0.256 0.000 0.291 154 D C 1.259 177.529 176.300 -0.050 0.000 2.226 154 D CA 0.599 54.563 54.000 -0.059 0.000 1.157 154 D CB -0.562 40.111 40.800 -0.211 0.000 1.020 154 D HN 0.332 nan 8.370 nan 0.000 1.219 155 L N 0.252 121.402 121.223 -0.123 0.000 2.261 155 L HA -0.198 3.988 4.340 -0.256 0.000 0.216 155 L C 1.963 178.898 176.870 0.108 0.000 1.114 155 L CA 0.921 55.741 54.840 -0.033 0.000 0.777 155 L CB -0.403 41.621 42.059 -0.060 0.000 0.910 155 L HN 0.401 nan 8.230 nan 0.000 0.440 156 Y N 0.012 120.296 120.300 -0.026 0.000 2.680 156 Y HA -0.077 4.321 4.550 -0.254 0.000 0.303 156 Y C 2.273 178.158 175.900 -0.024 0.000 1.166 156 Y CA 0.156 58.237 58.100 -0.033 0.000 1.344 156 Y CB -0.879 37.554 38.460 -0.046 0.000 1.002 156 Y HN 0.172 nan 8.280 nan 0.000 0.537 157 R N -0.406 120.172 120.500 0.130 0.000 2.285 157 R HA 0.022 4.209 4.340 -0.256 0.000 0.213 157 R C 1.747 178.069 176.300 0.037 0.000 1.068 157 R CA 0.741 56.884 56.100 0.071 0.000 1.004 157 R CB -0.334 29.999 30.300 0.056 0.000 0.873 157 R HN 0.383 nan 8.270 nan 0.000 0.467 158 G N 1.421 110.244 108.800 0.039 0.000 2.160 158 G HA2 -0.268 3.539 3.960 -0.256 0.000 0.251 158 G HA3 -0.268 3.539 3.960 -0.256 0.000 0.251 158 G C 0.147 174.995 174.900 -0.087 0.000 1.008 158 G CA -0.145 44.945 45.100 -0.017 0.000 0.724 158 G HN 0.294 nan 8.290 nan 0.000 0.514 159 I N 1.795 122.324 120.570 -0.070 0.000 2.278 159 I HA 0.376 4.393 4.170 -0.256 0.000 0.300 159 I C 0.630 176.616 176.117 -0.217 0.000 1.174 159 I CA 0.142 61.362 61.300 -0.133 0.000 1.347 159 I CB -0.077 37.918 38.000 -0.008 0.000 1.473 159 I HN 0.507 nan 8.210 nan 0.000 0.595 160 E N 4.919 124.825 120.200 -0.490 0.000 2.413 160 E HA 0.624 4.820 4.350 -0.256 0.000 0.277 160 E C -1.713 174.409 176.600 -0.796 0.000 0.958 160 E CA -0.968 55.187 56.400 -0.409 0.000 0.779 160 E CB 1.879 31.489 29.700 -0.150 0.000 1.278 160 E HN 0.186 nan 8.360 nan 0.000 0.456 161 Y N -0.497 119.831 120.300 0.048 0.000 2.544 161 Y HA 0.418 4.814 4.550 -0.257 0.000 0.342 161 Y C -2.489 173.444 175.900 0.055 0.000 1.062 161 Y CA -2.308 55.814 58.100 0.037 0.000 1.023 161 Y CB 2.005 40.480 38.460 0.025 0.000 1.308 161 Y HN 0.421 nan 8.280 nan 0.000 0.457 162 P HA 0.028 nan 4.420 nan 0.000 0.271 162 P C 0.740 178.101 177.300 0.101 0.000 1.218 162 P CA -0.158 63.026 63.100 0.139 0.000 0.780 162 P CB 0.674 32.399 31.700 0.042 0.000 0.901 163 F N 2.395 122.386 119.950 0.069 0.000 2.192 163 F HA -0.235 4.138 4.527 -0.257 0.000 0.301 163 F C 1.044 176.872 175.800 0.047 0.000 1.079 163 F CA 1.575 59.609 58.000 0.057 0.000 1.303 163 F CB -1.508 37.518 39.000 0.043 0.000 1.024 163 F HN 0.199 nan 8.300 nan 0.000 0.494 164 N N 0.485 118.574 118.700 -1.018 0.000 2.279 164 N HA 0.090 4.676 4.740 -0.256 0.000 0.226 164 N C -0.351 174.966 175.510 -0.322 0.000 1.126 164 N CA 0.066 52.705 53.050 -0.686 0.000 0.846 164 N CB -0.472 37.448 38.487 -0.945 0.000 1.050 164 N HN 0.399 nan 8.380 nan 0.000 0.502 165 S N -0.425 115.158 115.700 -0.196 0.000 2.616 165 S HA 0.185 4.501 4.470 -0.256 0.000 0.277 165 S C 1.008 175.559 174.600 -0.082 0.000 1.234 165 S CA -0.775 57.367 58.200 -0.098 0.000 1.028 165 S CB 1.398 64.590 63.200 -0.012 0.000 0.988 165 S HN 0.394 nan 8.310 nan 0.000 0.522 166 E N 1.010 121.165 120.200 -0.075 0.000 2.204 166 E HA -0.189 4.008 4.350 -0.256 0.000 0.194 166 E C 1.005 177.538 176.600 -0.113 0.000 0.989 166 E CA 1.105 57.459 56.400 -0.076 0.000 0.824 166 E CB -0.329 29.334 29.700 -0.062 0.000 0.756 166 E HN 0.736 nan 8.360 nan 0.000 0.477 167 E N 1.745 121.844 120.200 -0.168 0.000 2.051 167 E HA -0.123 4.074 4.350 -0.256 0.000 0.192 167 E C 2.140 178.558 176.600 -0.305 0.000 0.991 167 E CA 1.580 57.764 56.400 -0.360 0.000 0.799 167 E CB -0.385 28.879 29.700 -0.727 0.000 0.748 167 E HN 0.413 nan 8.360 nan 0.000 0.449 168 A N 1.081 123.809 122.820 -0.153 0.000 1.940 168 A HA -0.278 3.889 4.320 -0.256 0.000 0.219 168 A C 2.086 179.662 177.584 -0.013 0.000 1.176 168 A CA 1.907 53.931 52.037 -0.022 0.000 0.631 168 A CB -0.491 18.549 19.000 0.067 0.000 0.814 168 A HN 0.148 nan 8.150 nan 0.000 0.446 169 K N -0.098 120.283 120.400 -0.032 0.000 2.057 169 K HA -0.154 4.013 4.320 -0.256 0.000 0.207 169 K C 1.983 178.579 176.600 -0.006 0.000 1.049 169 K CA 1.595 57.876 56.287 -0.010 0.000 0.931 169 K CB -0.173 32.314 32.500 -0.021 0.000 0.714 169 K HN 0.461 nan 8.250 nan 0.000 0.440 170 K N 0.481 120.855 120.400 -0.042 0.000 2.057 170 K HA -0.113 4.054 4.320 -0.256 0.000 0.207 170 K C 2.146 178.761 176.600 0.024 0.000 1.049 170 K CA 1.570 57.840 56.287 -0.028 0.000 0.931 170 K CB -0.151 32.296 32.500 -0.089 0.000 0.714 170 K HN 0.197 nan 8.250 nan 0.000 0.440 171 I N 0.819 121.389 120.570 -0.001 0.000 2.179 171 I HA -0.287 3.729 4.170 -0.256 0.000 0.242 171 I C 2.429 178.638 176.117 0.154 0.000 1.088 171 I CA 1.314 62.664 61.300 0.083 0.000 1.357 171 I CB -0.253 37.780 38.000 0.056 0.000 1.051 171 I HN 0.141 nan 8.210 nan 0.000 0.409 172 R N 0.563 121.121 120.500 0.096 0.000 2.096 172 R HA -0.169 4.018 4.340 -0.256 0.000 0.235 172 R C 1.852 178.196 176.300 0.074 0.000 1.127 172 R CA 1.513 57.663 56.100 0.084 0.000 0.968 172 R CB -0.367 29.973 30.300 0.065 0.000 0.861 172 R HN 0.385 nan 8.270 nan 0.000 0.440 173 D N 0.190 120.637 120.400 0.078 0.000 2.117 173 D HA -0.160 4.326 4.640 -0.256 0.000 0.198 173 D C 1.518 177.869 176.300 0.086 0.000 0.982 173 D CA 0.924 54.964 54.000 0.065 0.000 0.828 173 D CB -0.280 40.556 40.800 0.060 0.000 0.967 173 D HN 0.075 nan 8.370 nan 0.000 0.464 174 F N 1.572 121.520 119.950 -0.004 0.000 2.051 174 F HA -0.150 4.222 4.527 -0.259 0.000 0.296 174 F C 2.103 177.907 175.800 0.007 0.000 1.122 174 F CA 1.282 59.282 58.000 -0.001 0.000 1.201 174 F CB -0.532 38.466 39.000 -0.004 0.000 0.978 174 F HN -0.125 nan 8.300 nan 0.000 0.472 175 L N 0.004 121.171 121.223 -0.094 0.000 2.042 175 L HA -0.244 3.942 4.340 -0.256 0.000 0.210 175 L C 2.788 179.546 176.870 -0.186 0.000 1.076 175 L CA 1.196 55.922 54.840 -0.190 0.000 0.749 175 L CB -0.788 41.286 42.059 0.026 0.000 0.893 175 L HN 0.096 nan 8.230 nan 0.000 0.432 176 R N 0.321 120.762 120.500 -0.098 0.000 2.070 176 R HA -0.157 4.029 4.340 -0.256 0.000 0.233 176 R C 2.278 178.516 176.300 -0.103 0.000 1.137 176 R CA 1.490 57.547 56.100 -0.072 0.000 0.945 176 R CB -0.401 29.882 30.300 -0.027 0.000 0.845 176 R HN 0.357 nan 8.270 nan 0.000 0.430 177 K N 0.307 120.634 120.400 -0.121 0.000 2.137 177 K HA -0.057 4.110 4.320 -0.256 0.000 0.202 177 K C 1.599 178.097 176.600 -0.171 0.000 1.052 177 K CA 0.838 57.058 56.287 -0.111 0.000 0.961 177 K CB 0.322 32.785 32.500 -0.061 0.000 0.741 177 K HN -0.034 nan 8.250 nan 0.000 0.452 178 E N 0.153 120.153 120.200 -0.334 0.000 2.250 178 E HA -0.036 4.161 4.350 -0.256 0.000 0.192 178 E C 1.332 177.725 176.600 -0.344 0.000 0.986 178 E CA 0.618 56.786 56.400 -0.386 0.000 0.849 178 E CB 0.372 29.666 29.700 -0.676 0.000 0.797 178 E HN 0.182 nan 8.360 nan 0.000 0.482 179 L N -0.052 120.951 121.223 -0.366 0.000 2.731 179 L HA 0.206 4.392 4.340 -0.256 0.000 0.240 179 L C 0.159 176.954 176.870 -0.126 0.000 1.120 179 L CA 0.206 54.916 54.840 -0.218 0.000 0.913 179 L CB 0.129 42.061 42.059 -0.212 0.000 1.213 179 L HN -0.088 nan 8.230 nan 0.000 0.515 180 K N -0.385 119.942 120.400 -0.123 0.000 3.096 180 K HA -0.144 4.023 4.320 -0.256 0.000 0.266 180 K C -0.430 176.142 176.600 -0.047 0.000 1.043 180 K CA 0.129 56.373 56.287 -0.071 0.000 0.758 180 K CB -1.941 30.527 32.500 -0.053 0.000 1.260 180 K HN 0.044 nan 8.250 nan 0.000 0.481 181 V N 1.332 121.216 119.914 -0.050 0.000 2.427 181 V HA 0.138 4.104 4.120 -0.256 0.000 0.286 181 V C 0.643 176.732 176.094 -0.008 0.000 1.034 181 V CA -0.522 61.767 62.300 -0.019 0.000 0.893 181 V CB 1.586 33.404 31.823 -0.008 0.000 0.982 181 V HN 0.158 nan 8.190 nan 0.000 0.452 182 E N 5.645 125.847 120.200 0.002 0.000 2.200 182 E HA 0.603 4.800 4.350 -0.256 0.000 0.283 182 E C -0.748 175.863 176.600 0.019 0.000 1.015 182 E CA -0.247 56.158 56.400 0.008 0.000 0.819 182 E CB 1.544 31.248 29.700 0.007 0.000 1.081 182 E HN 0.669 nan 8.360 nan 0.000 0.397 183 I N -0.491 120.094 120.570 0.024 0.000 2.644 183 I HA 0.354 4.371 4.170 -0.256 0.000 0.291 183 I C -0.665 175.475 176.117 0.038 0.000 1.180 183 I CA -1.296 60.025 61.300 0.035 0.000 1.040 183 I CB 1.773 39.801 38.000 0.047 0.000 1.255 183 I HN 0.170 nan 8.210 nan 0.000 0.422 184 E N 3.761 123.984 120.200 0.039 0.000 2.409 184 E HA 0.100 4.296 4.350 -0.256 0.000 0.257 184 E C 0.006 176.642 176.600 0.060 0.000 1.150 184 E CA -0.298 56.126 56.400 0.041 0.000 0.942 184 E CB 0.753 30.473 29.700 0.033 0.000 0.979 184 E HN 0.520 nan 8.360 nan 0.000 0.447 185 D N 0.894 121.333 120.400 0.066 0.000 2.234 185 D HA -0.114 4.373 4.640 -0.256 0.000 0.205 185 D C 0.171 176.560 176.300 0.148 0.000 0.962 185 D CA 0.758 54.814 54.000 0.093 0.000 0.855 185 D CB -0.059 40.789 40.800 0.080 0.000 0.951 185 D HN 0.516 nan 8.370 nan 0.000 0.500 186 D N 1.468 121.939 120.400 0.119 0.000 3.008 186 D HA -0.043 4.444 4.640 -0.256 0.000 0.242 186 D C -0.200 176.140 176.300 0.067 0.000 1.222 186 D CA -0.172 53.898 54.000 0.117 0.000 0.883 186 D CB -0.830 39.978 40.800 0.012 0.000 1.110 186 D HN -0.054 nan 8.370 nan 0.000 0.455 187 T N -3.174 111.474 114.554 0.157 0.000 2.812 187 T HA 0.650 4.846 4.350 -0.256 0.000 0.282 187 T C 0.518 175.342 174.700 0.207 0.000 0.990 187 T CA -0.937 61.239 62.100 0.128 0.000 0.960 187 T CB 1.831 70.757 68.868 0.095 0.000 0.948 187 T HN 0.124 nan 8.240 nan 0.000 0.438 188 G N 2.185 111.087 108.800 0.171 0.000 2.467 188 G HA2 0.595 4.402 3.960 -0.256 0.000 0.257 188 G HA3 0.595 4.402 3.960 -0.256 0.000 0.257 188 G C -0.556 174.435 174.900 0.152 0.000 1.227 188 G CA -0.837 44.383 45.100 0.200 0.000 0.835 188 G HN 0.894 nan 8.290 nan 0.000 0.556 189 I N 1.135 121.805 120.570 0.167 0.000 2.466 189 I HA 0.512 4.528 4.170 -0.256 0.000 0.289 189 I C 0.451 176.650 176.117 0.137 0.000 1.026 189 I CA -0.708 60.685 61.300 0.156 0.000 1.078 189 I CB 2.400 40.513 38.000 0.188 0.000 1.249 189 I HN 0.608 nan 8.210 nan 0.000 0.429 190 G N 6.514 115.376 108.800 0.102 0.000 2.482 190 G HA2 0.788 4.595 3.960 -0.256 0.000 0.317 190 G HA3 0.788 4.595 3.960 -0.256 0.000 0.317 190 G C -1.019 173.930 174.900 0.081 0.000 1.241 190 G CA -0.503 44.638 45.100 0.069 0.000 0.967 190 G HN 0.468 nan 8.290 nan 0.000 0.482 191 I N 1.358 121.970 120.570 0.070 0.000 2.355 191 I HA 0.310 4.327 4.170 -0.256 0.000 0.288 191 I C 0.123 176.278 176.117 0.063 0.000 0.999 191 I CA -0.688 60.661 61.300 0.082 0.000 1.163 191 I CB 1.996 40.057 38.000 0.101 0.000 1.316 191 I HN 0.269 nan 8.210 nan 0.000 0.454 192 K N 6.589 127.028 120.400 0.065 0.000 2.262 192 K HA 0.531 4.698 4.320 -0.256 0.000 0.282 192 K C -1.190 175.456 176.600 0.076 0.000 1.066 192 K CA -0.377 55.940 56.287 0.051 0.000 0.901 192 K CB 1.067 33.590 32.500 0.039 0.000 1.089 192 K HN 0.406 nan 8.250 nan 0.000 0.476 193 V N 5.431 125.390 119.914 0.076 0.000 2.581 193 V HA 0.467 4.434 4.120 -0.256 0.000 0.303 193 V C -0.499 175.675 176.094 0.133 0.000 1.041 193 V CA -0.918 61.446 62.300 0.106 0.000 0.907 193 V CB 1.543 33.421 31.823 0.091 0.000 0.994 193 V HN 0.854 nan 8.190 nan 0.000 0.442 194 M N 3.887 123.608 119.600 0.202 0.000 2.124 194 M HA 0.446 4.772 4.480 -0.256 0.000 0.280 194 M C -0.412 176.111 176.300 0.372 0.000 0.954 194 M CA 0.135 55.614 55.300 0.298 0.000 0.958 194 M CB 1.812 34.619 32.600 0.345 0.000 1.611 194 M HN 0.702 nan 8.290 nan 0.000 0.449 195 S N 3.177 119.017 115.700 0.233 0.000 2.513 195 S HA 0.313 4.630 4.470 -0.256 0.000 0.276 195 S C 0.964 175.423 174.600 -0.235 0.000 1.254 195 S CA -0.420 57.804 58.200 0.041 0.000 1.053 195 S CB 1.017 64.240 63.200 0.037 0.000 0.958 195 S HN 0.921 nan 8.310 nan 0.000 0.491 196 K N 3.853 123.761 120.400 -0.820 0.000 2.026 196 K HA -0.164 4.002 4.320 -0.256 0.000 0.208 196 K C 1.718 177.952 176.600 -0.610 0.000 1.048 196 K CA 1.634 57.021 56.287 -1.500 0.000 0.929 196 K CB -0.436 31.051 32.500 -1.688 0.000 0.713 196 K HN 0.855 nan 8.250 nan 0.000 0.439 197 Y N 1.519 121.551 120.300 -0.446 0.000 2.145 197 Y HA -0.232 4.142 4.550 -0.294 0.000 0.286 197 Y C 1.828 177.586 175.900 -0.236 0.000 1.145 197 Y CA 1.923 59.851 58.100 -0.286 0.000 1.148 197 Y CB 0.104 38.435 38.460 -0.215 0.000 0.981 197 Y HN 0.003 nan 8.280 nan 0.000 0.507 198 K N -0.701 119.561 120.400 -0.230 0.000 2.097 198 K HA -0.144 4.022 4.320 -0.256 0.000 0.206 198 K C 1.958 178.415 176.600 -0.239 0.000 1.049 198 K CA 1.904 58.027 56.287 -0.273 0.000 0.933 198 K CB -0.328 32.148 32.500 -0.041 0.000 0.717 198 K HN 0.315 nan 8.250 nan 0.000 0.442 199 T N 1.541 116.002 114.554 -0.155 0.000 2.777 199 T HA -0.154 4.043 4.350 -0.256 0.000 0.266 199 T C 1.846 176.379 174.700 -0.278 0.000 1.040 199 T CA 1.229 63.214 62.100 -0.192 0.000 1.141 199 T CB -0.118 68.669 68.868 -0.135 0.000 0.868 199 T HN 0.303 nan 8.240 nan 0.000 0.444 200 Q N 0.799 120.425 119.800 -0.289 0.000 2.050 200 Q HA -0.128 4.059 4.340 -0.256 0.000 0.202 200 Q C 2.623 178.483 176.000 -0.233 0.000 0.980 200 Q CA 1.281 56.944 55.803 -0.234 0.000 0.840 200 Q CB -0.272 28.334 28.738 -0.221 0.000 0.898 200 Q HN 0.595 nan 8.270 nan 0.000 0.424 201 R N 0.467 120.721 120.500 -0.411 0.000 2.096 201 R HA -0.134 4.053 4.340 -0.256 0.000 0.235 201 R C 2.058 178.297 176.300 -0.101 0.000 1.127 201 R CA 1.463 57.339 56.100 -0.374 0.000 0.968 201 R CB -0.551 29.261 30.300 -0.813 0.000 0.861 201 R HN 0.212 nan 8.270 nan 0.000 0.440 202 I N 2.029 122.562 120.570 -0.061 0.000 2.315 202 I HA -0.151 3.866 4.170 -0.256 0.000 0.248 202 I C 1.545 177.735 176.117 0.122 0.000 1.117 202 I CA 1.654 63.075 61.300 0.201 0.000 1.404 202 I CB -0.191 37.949 38.000 0.233 0.000 1.071 202 I HN 0.167 nan 8.210 nan 0.000 0.419 203 T N 0.714 115.251 114.554 -0.029 0.000 2.777 203 T HA -0.146 4.050 4.350 -0.256 0.000 0.266 203 T C 2.036 176.675 174.700 -0.102 0.000 1.040 203 T CA 1.516 63.559 62.100 -0.094 0.000 1.141 203 T CB -0.241 68.539 68.868 -0.146 0.000 0.868 203 T HN 0.358 nan 8.240 nan 0.000 0.444 204 R N 0.514 121.001 120.500 -0.022 0.000 2.081 204 R HA 0.060 4.246 4.340 -0.256 0.000 0.235 204 R C 2.502 178.806 176.300 0.007 0.000 1.131 204 R CA 0.992 57.103 56.100 0.018 0.000 0.960 204 R CB -0.575 29.825 30.300 0.166 0.000 0.856 204 R HN 0.314 nan 8.270 nan 0.000 0.436 205 L N 0.234 121.548 121.223 0.151 0.000 2.012 205 L HA -0.216 3.971 4.340 -0.256 0.000 0.210 205 L C 2.600 179.569 176.870 0.166 0.000 1.073 205 L CA 1.478 56.499 54.840 0.301 0.000 0.748 205 L CB -0.556 41.812 42.059 0.515 0.000 0.891 205 L HN 0.304 nan 8.230 nan 0.000 0.431 206 A N 0.097 122.846 122.820 -0.120 0.000 1.877 206 A HA -0.200 3.966 4.320 -0.256 0.000 0.216 206 A C 2.097 179.387 177.584 -0.490 0.000 1.186 206 A CA 1.568 53.139 52.037 -0.777 0.000 0.620 206 A CB -0.609 17.947 19.000 -0.740 0.000 0.822 206 A HN 0.410 nan 8.150 nan 0.000 0.443 207 I N -0.793 119.533 120.570 -0.407 0.000 2.252 207 I HA -0.283 3.734 4.170 -0.256 0.000 0.245 207 I C 2.745 178.621 176.117 -0.401 0.000 1.102 207 I CA 1.386 62.409 61.300 -0.462 0.000 1.385 207 I CB -0.513 37.023 38.000 -0.773 0.000 1.064 207 I HN 0.423 nan 8.210 nan 0.000 0.414 208 Q N -0.196 119.400 119.800 -0.341 0.000 2.124 208 Q HA -0.260 3.927 4.340 -0.256 0.000 0.202 208 Q C 2.143 178.072 176.000 -0.119 0.000 0.977 208 Q CA 1.883 57.574 55.803 -0.187 0.000 0.850 208 Q CB -0.256 28.470 28.738 -0.020 0.000 0.901 208 Q HN 0.539 nan 8.270 nan 0.000 0.429 209 Y N 0.554 120.747 120.300 -0.177 0.000 2.200 209 Y HA -0.206 4.190 4.550 -0.257 0.000 0.290 209 Y C 2.204 178.060 175.900 -0.074 0.000 1.137 209 Y CA 1.268 59.294 58.100 -0.123 0.000 1.163 209 Y CB -0.256 38.155 38.460 -0.081 0.000 0.988 209 Y HN 0.091 nan 8.280 nan 0.000 0.518 210 A N 0.511 123.337 122.820 0.010 0.000 1.883 210 A HA -0.197 3.969 4.320 -0.256 0.000 0.217 210 A C 2.263 179.793 177.584 -0.090 0.000 1.186 210 A CA 2.064 54.089 52.037 -0.021 0.000 0.624 210 A CB -1.133 17.826 19.000 -0.069 0.000 0.822 210 A HN 0.579 nan 8.150 nan 0.000 0.444 211 I N -1.034 119.453 120.570 -0.139 0.000 2.113 211 I HA -0.248 3.769 4.170 -0.256 0.000 0.238 211 I C 2.611 178.620 176.117 -0.179 0.000 1.070 211 I CA 1.833 63.057 61.300 -0.126 0.000 1.332 211 I CB -0.402 37.470 38.000 -0.213 0.000 1.044 211 I HN 0.301 nan 8.210 nan 0.000 0.402 212 E N 0.613 120.639 120.200 -0.289 0.000 2.097 212 E HA -0.234 3.962 4.350 -0.256 0.000 0.196 212 E C 1.298 177.483 176.600 -0.691 0.000 1.000 212 E CA 1.684 57.793 56.400 -0.486 0.000 0.804 212 E CB -0.150 29.178 29.700 -0.619 0.000 0.740 212 E HN 0.578 nan 8.360 nan 0.000 0.454 213 H N -0.601 118.210 119.070 -0.432 0.000 2.503 213 H HA 0.342 4.744 4.556 -0.257 0.000 0.296 213 H C -0.526 174.696 175.328 -0.176 0.000 1.097 213 H CA -0.100 55.732 56.048 -0.361 0.000 1.055 213 H CB 0.112 29.503 29.762 -0.618 0.000 1.580 213 H HN -0.005 nan 8.280 nan 0.000 0.546 214 K N 1.426 121.781 120.400 -0.075 0.000 3.156 214 K HA -0.214 3.952 4.320 -0.256 0.000 0.266 214 K C -0.368 176.244 176.600 0.020 0.000 0.966 214 K CA 0.219 56.496 56.287 -0.017 0.000 0.719 214 K CB -0.662 31.834 32.500 -0.008 0.000 1.333 214 K HN 0.310 nan 8.250 nan 0.000 0.468 215 R N 1.001 121.517 120.500 0.027 0.000 2.500 215 R HA 0.112 4.298 4.340 -0.256 0.000 0.275 215 R C 1.237 177.559 176.300 0.037 0.000 1.051 215 R CA -0.241 55.894 56.100 0.057 0.000 1.088 215 R CB 1.025 31.383 30.300 0.096 0.000 1.063 215 R HN 0.216 nan 8.270 nan 0.000 0.511 216 K N -0.125 120.300 120.400 0.041 0.000 2.355 216 K HA 0.227 4.393 4.320 -0.256 0.000 0.198 216 K C 0.263 176.882 176.600 0.031 0.000 1.039 216 K CA 0.399 56.707 56.287 0.035 0.000 1.075 216 K CB 0.893 33.414 32.500 0.035 0.000 0.870 216 K HN 0.292 nan 8.250 nan 0.000 0.540 217 K N 0.450 120.868 120.400 0.029 0.000 2.542 217 K HA 0.412 4.578 4.320 -0.256 0.000 0.259 217 K C -1.742 174.862 176.600 0.007 0.000 0.932 217 K CA -0.827 55.476 56.287 0.026 0.000 0.820 217 K CB 2.291 34.819 32.500 0.047 0.000 1.345 217 K HN -0.105 nan 8.250 nan 0.000 0.432 218 V N 2.509 122.412 119.914 -0.017 0.000 2.483 218 V HA 0.394 4.361 4.120 -0.256 0.000 0.297 218 V C -0.759 175.315 176.094 -0.033 0.000 1.027 218 V CA -0.636 61.629 62.300 -0.058 0.000 0.855 218 V CB 1.884 33.629 31.823 -0.131 0.000 0.995 218 V HN 0.823 nan 8.190 nan 0.000 0.424 219 T N 6.142 120.691 114.554 -0.009 0.000 2.779 219 T HA 0.609 4.806 4.350 -0.256 0.000 0.280 219 T C -0.115 174.581 174.700 -0.007 0.000 0.987 219 T CA -0.192 61.917 62.100 0.015 0.000 0.966 219 T CB 1.011 69.922 68.868 0.071 0.000 0.933 219 T HN 0.389 nan 8.240 nan 0.000 0.442 220 I N 3.699 124.282 120.570 0.023 0.000 2.371 220 I HA 0.308 4.325 4.170 -0.256 0.000 0.290 220 I C 0.378 176.583 176.117 0.147 0.000 1.028 220 I CA -0.295 61.071 61.300 0.110 0.000 1.345 220 I CB 0.872 38.941 38.000 0.114 0.000 1.407 220 I HN 0.435 nan 8.210 nan 0.000 0.501 221 M N 8.444 128.081 119.600 0.062 0.000 2.113 221 M HA 0.386 4.713 4.480 -0.256 0.000 0.352 221 M C -0.972 175.316 176.300 -0.020 0.000 1.170 221 M CA 0.032 55.288 55.300 -0.073 0.000 1.053 221 M CB 0.370 32.857 32.600 -0.190 0.000 1.601 221 M HN 0.774 nan 8.290 nan 0.000 0.459 222 H N 2.147 121.178 119.070 -0.065 0.000 3.003 222 H HA 0.499 4.906 4.556 -0.249 0.000 0.327 222 H C -1.783 173.531 175.328 -0.023 0.000 1.353 222 H CA -1.132 54.880 56.048 -0.060 0.000 1.142 222 H CB 0.905 30.670 29.762 0.005 0.000 1.864 222 H HN 0.487 nan 8.280 nan 0.000 0.529 223 K N 0.945 121.388 120.400 0.071 0.000 3.167 223 K HA 0.355 4.522 4.320 -0.256 0.000 0.208 223 K C 1.138 177.816 176.600 0.129 0.000 1.159 223 K CA 0.263 56.576 56.287 0.044 0.000 1.018 223 K CB -0.103 32.410 32.500 0.022 0.000 0.927 223 K HN 0.873 nan 8.250 nan 0.000 0.476 224 G N 0.861 109.880 108.800 0.365 0.000 2.498 224 G HA2 -0.256 3.550 3.960 -0.256 0.000 0.219 224 G HA3 -0.256 3.550 3.960 -0.256 0.000 0.219 224 G C 1.149 176.072 174.900 0.037 0.000 1.119 224 G CA 0.732 45.920 45.100 0.146 0.000 0.766 224 G HN 0.580 nan 8.290 nan 0.000 0.552 225 N N 0.963 119.705 118.700 0.070 0.000 2.381 225 N HA -0.107 4.479 4.740 -0.256 0.000 0.182 225 N C 1.939 177.434 175.510 -0.025 0.000 1.025 225 N CA 1.922 54.980 53.050 0.014 0.000 0.888 225 N CB -0.350 38.153 38.487 0.027 0.000 0.965 225 N HN 0.538 nan 8.380 nan 0.000 0.438 226 V N -3.904 115.996 119.914 -0.023 0.000 3.359 226 V HA 0.390 4.357 4.120 -0.256 0.000 0.245 226 V C 1.155 177.212 176.094 -0.062 0.000 1.247 226 V CA -0.010 62.268 62.300 -0.037 0.000 1.145 226 V CB -0.162 31.653 31.823 -0.014 0.000 0.906 226 V HN 0.001 nan 8.190 nan 0.000 0.464 227 M N 1.304 120.870 119.600 -0.055 0.000 3.157 227 M HA 0.407 4.733 4.480 -0.256 0.000 0.213 227 M C 0.828 177.045 176.300 -0.137 0.000 1.177 227 M CA -0.155 55.104 55.300 -0.069 0.000 1.109 227 M CB 0.882 33.471 32.600 -0.018 0.000 1.262 227 M HN 0.194 nan 8.290 nan 0.000 0.570 228 K N 0.023 120.243 120.400 -0.299 0.000 2.103 228 K HA -0.144 4.022 4.320 -0.256 0.000 0.207 228 K C 0.684 176.997 176.600 -0.478 0.000 1.048 228 K CA 1.663 57.667 56.287 -0.472 0.000 0.930 228 K CB -0.008 32.036 32.500 -0.760 0.000 0.716 228 K HN 0.561 nan 8.250 nan 0.000 0.444 229 Y N 0.473 120.748 120.300 -0.041 0.000 2.466 229 Y HA -0.028 4.365 4.550 -0.262 0.000 0.272 229 Y C 2.313 178.182 175.900 -0.050 0.000 1.169 229 Y CA 0.449 58.514 58.100 -0.058 0.000 1.285 229 Y CB 0.225 38.681 38.460 -0.007 0.000 1.078 229 Y HN 0.219 nan 8.280 nan 0.000 0.523 230 T N -3.510 111.078 114.554 0.057 0.000 3.391 230 T HA 0.051 4.247 4.350 -0.256 0.000 0.233 230 T C 1.429 176.159 174.700 0.050 0.000 0.960 230 T CA 0.174 62.324 62.100 0.083 0.000 1.342 230 T CB -0.240 68.679 68.868 0.085 0.000 1.124 230 T HN 0.096 nan 8.240 nan 0.000 0.396 231 E N 1.299 121.511 120.200 0.020 0.000 2.158 231 E HA 0.093 4.289 4.350 -0.256 0.000 0.191 231 E C 2.350 178.960 176.600 0.017 0.000 0.982 231 E CA 0.728 57.150 56.400 0.037 0.000 0.823 231 E CB -0.358 29.353 29.700 0.019 0.000 0.766 231 E HN 0.667 nan 8.360 nan 0.000 0.468 232 G N 1.417 110.172 108.800 -0.075 0.000 2.408 232 G HA2 -0.204 3.602 3.960 -0.256 0.000 0.217 232 G HA3 -0.204 3.602 3.960 -0.256 0.000 0.217 232 G C 1.691 176.441 174.900 -0.250 0.000 1.150 232 G CA 0.752 45.750 45.100 -0.170 0.000 0.776 232 G HN 0.315 nan 8.290 nan 0.000 0.542 233 A N 0.309 122.929 122.820 -0.333 0.000 1.930 233 A HA 0.127 4.294 4.320 -0.256 0.000 0.217 233 A C 2.102 179.237 177.584 -0.749 0.000 1.175 233 A CA 1.315 52.863 52.037 -0.815 0.000 0.627 233 A CB -0.492 17.826 19.000 -1.136 0.000 0.815 233 A HN 0.375 nan 8.150 nan 0.000 0.443 234 F N 0.787 120.543 119.950 -0.323 0.000 2.069 234 F HA -0.220 4.159 4.527 -0.245 0.000 0.298 234 F C 2.427 178.211 175.800 -0.027 0.000 1.113 234 F CA 2.262 60.272 58.000 0.017 0.000 1.214 234 F CB -0.212 38.818 39.000 0.049 0.000 0.978 234 F HN 0.244 nan 8.300 nan 0.000 0.474 235 R N 0.563 121.128 120.500 0.108 0.000 2.083 235 R HA -0.253 3.933 4.340 -0.256 0.000 0.237 235 R C 2.365 178.686 176.300 0.034 0.000 1.137 235 R CA 2.122 58.219 56.100 -0.005 0.000 0.951 235 R CB -0.766 29.347 30.300 -0.313 0.000 0.851 235 R HN 0.554 nan 8.270 nan 0.000 0.434 236 E N -0.418 119.731 120.200 -0.085 0.000 2.077 236 E HA -0.207 3.990 4.350 -0.256 0.000 0.193 236 E C 1.619 178.255 176.600 0.061 0.000 0.989 236 E CA 1.304 57.675 56.400 -0.049 0.000 0.800 236 E CB -0.164 29.399 29.700 -0.229 0.000 0.746 236 E HN 0.478 nan 8.360 nan 0.000 0.452 237 W N 0.364 121.653 121.300 -0.018 0.000 2.402 237 W HA 0.017 4.700 4.660 0.039 0.000 0.286 237 W C 2.394 178.843 176.519 -0.116 0.000 1.221 237 W CA 0.918 58.224 57.345 -0.066 0.000 1.257 237 W CB -1.002 28.393 29.460 -0.109 0.000 1.120 237 W HN 0.240 nan 8.180 nan 0.000 0.551 238 A N -0.529 122.293 122.820 0.004 0.000 1.873 238 A HA -0.202 3.964 4.320 -0.256 0.000 0.215 238 A C 1.835 179.388 177.584 -0.050 0.000 1.186 238 A CA 1.417 53.371 52.037 -0.138 0.000 0.616 238 A CB -1.459 17.356 19.000 -0.308 0.000 0.823 238 A HN 0.282 nan 8.150 nan 0.000 0.442 239 Y N -0.140 120.159 120.300 -0.000 0.000 2.165 239 Y HA -0.243 4.148 4.550 -0.264 0.000 0.286 239 Y C 2.553 178.484 175.900 0.051 0.000 1.155 239 Y CA 1.883 59.996 58.100 0.022 0.000 1.164 239 Y CB -0.119 38.347 38.460 0.010 0.000 0.978 239 Y HN 0.524 nan 8.280 nan 0.000 0.513 240 E N -0.169 120.169 120.200 0.231 0.000 2.033 240 E HA -0.262 3.935 4.350 -0.256 0.000 0.199 240 E C 2.347 179.033 176.600 0.143 0.000 1.011 240 E CA 1.762 58.267 56.400 0.176 0.000 0.815 240 E CB -0.426 29.392 29.700 0.197 0.000 0.755 240 E HN 0.269 nan 8.360 nan 0.000 0.451 241 V N 0.482 120.470 119.914 0.124 0.000 2.626 241 V HA -0.185 3.782 4.120 -0.256 0.000 0.252 241 V C 2.099 178.314 176.094 0.202 0.000 1.067 241 V CA 1.955 64.328 62.300 0.121 0.000 1.081 241 V CB -0.319 31.556 31.823 0.088 0.000 0.686 241 V HN 0.475 nan 8.190 nan 0.000 0.468 242 A N -0.328 122.603 122.820 0.185 0.000 1.855 242 A HA -0.087 4.080 4.320 -0.256 0.000 0.215 242 A C 1.989 179.724 177.584 0.252 0.000 1.191 242 A CA 1.851 54.031 52.037 0.237 0.000 0.613 242 A CB -0.622 18.430 19.000 0.086 0.000 0.829 242 A HN 0.481 nan 8.150 nan 0.000 0.442 243 L N -0.240 121.099 121.223 0.193 0.000 2.141 243 L HA -0.051 4.135 4.340 -0.256 0.000 0.209 243 L C 2.373 179.318 176.870 0.125 0.000 1.094 243 L CA 1.685 56.622 54.840 0.161 0.000 0.763 243 L CB -0.421 41.724 42.059 0.144 0.000 0.908 243 L HN 0.293 nan 8.230 nan 0.000 0.437 244 K N -0.269 120.198 120.400 0.111 0.000 2.262 244 K HA 0.004 4.170 4.320 -0.256 0.000 0.200 244 K C 1.287 177.897 176.600 0.017 0.000 1.049 244 K CA 0.893 57.218 56.287 0.064 0.000 0.979 244 K CB 0.472 33.007 32.500 0.058 0.000 0.773 244 K HN 0.423 nan 8.250 nan 0.000 0.474 245 E N -1.509 118.688 120.200 -0.005 0.000 2.514 245 E HA 0.042 4.238 4.350 -0.256 0.000 0.215 245 E C -0.304 176.005 176.600 -0.484 0.000 0.946 245 E CA 0.042 56.289 56.400 -0.255 0.000 1.038 245 E CB 0.609 30.085 29.700 -0.374 0.000 1.069 245 E HN 0.158 nan 8.360 nan 0.000 0.503 246 Y N -0.317 120.057 120.300 0.124 0.000 2.666 246 Y HA 0.264 4.656 4.550 -0.262 0.000 0.264 246 Y C 1.376 177.429 175.900 0.254 0.000 1.054 246 Y CA -0.626 57.612 58.100 0.232 0.000 1.121 246 Y CB 0.434 38.962 38.460 0.113 0.000 1.190 246 Y HN -0.139 nan 8.280 nan 0.000 0.587 247 R N 2.069 122.714 120.500 0.242 0.000 2.112 247 R HA -0.209 3.978 4.340 -0.256 0.000 0.242 247 R C 0.887 177.253 176.300 0.110 0.000 1.137 247 R CA 2.661 58.853 56.100 0.154 0.000 0.944 247 R CB -0.475 29.875 30.300 0.084 0.000 0.857 247 R HN 0.510 nan 8.270 nan 0.000 0.435 248 D N -1.436 118.986 120.400 0.036 0.000 2.325 248 D HA -0.004 4.482 4.640 -0.256 0.000 0.234 248 D C 0.651 176.767 176.300 -0.306 0.000 1.122 248 D CA 0.277 54.188 54.000 -0.148 0.000 0.850 248 D CB -0.269 40.379 40.800 -0.254 0.000 0.921 248 D HN 0.375 nan 8.370 nan 0.000 0.513 249 F N -0.026 119.976 119.950 0.086 0.000 2.740 249 F HA 0.294 4.667 4.527 -0.256 0.000 0.304 249 F C 0.508 176.343 175.800 0.059 0.000 1.098 249 F CA -0.673 57.376 58.000 0.081 0.000 1.258 249 F CB 0.495 39.576 39.000 0.134 0.000 1.061 249 F HN -0.071 nan 8.300 nan 0.000 0.598 250 I N -2.602 118.108 120.570 0.233 0.000 3.145 250 I HA 0.772 4.788 4.170 -0.256 0.000 0.313 250 I C -1.190 174.993 176.117 0.110 0.000 1.122 250 I CA -1.634 59.754 61.300 0.147 0.000 0.987 250 I CB 2.137 40.215 38.000 0.131 0.000 1.236 250 I HN -0.330 nan 8.210 nan 0.000 0.453 251 V N 1.756 121.725 119.914 0.093 0.000 2.777 251 V HA 0.679 4.646 4.120 -0.256 0.000 0.306 251 V C -0.158 175.996 176.094 0.101 0.000 1.112 251 V CA 0.274 62.625 62.300 0.085 0.000 0.917 251 V CB 2.043 33.902 31.823 0.060 0.000 1.018 251 V HN 1.242 nan 8.190 nan 0.000 0.426 252 T N 1.546 116.173 114.554 0.122 0.000 2.868 252 T HA 0.302 4.499 4.350 -0.256 0.000 0.292 252 T C 0.975 175.744 174.700 0.114 0.000 1.028 252 T CA 0.570 62.769 62.100 0.165 0.000 1.059 252 T CB 1.316 70.303 68.868 0.199 0.000 0.991 252 T HN 0.917 nan 8.240 nan 0.000 0.531 253 E N 0.288 120.567 120.200 0.132 0.000 2.110 253 E HA -0.222 3.975 4.350 -0.256 0.000 0.193 253 E C 1.924 178.560 176.600 0.061 0.000 0.988 253 E CA 1.342 57.797 56.400 0.092 0.000 0.804 253 E CB -0.060 29.705 29.700 0.108 0.000 0.745 253 E HN 0.893 nan 8.360 nan 0.000 0.458 254 E N 0.299 120.529 120.200 0.050 0.000 2.110 254 E HA -0.228 3.969 4.350 -0.256 0.000 0.193 254 E C 1.817 178.425 176.600 0.013 0.000 0.988 254 E CA 1.244 57.651 56.400 0.012 0.000 0.804 254 E CB 0.075 29.754 29.700 -0.035 0.000 0.745 254 E HN 0.349 nan 8.360 nan 0.000 0.458 255 E N 0.237 120.452 120.200 0.024 0.000 2.106 255 E HA -0.149 4.048 4.350 -0.256 0.000 0.192 255 E C 2.162 178.776 176.600 0.023 0.000 0.984 255 E CA 0.986 57.399 56.400 0.023 0.000 0.806 255 E CB 0.003 29.724 29.700 0.034 0.000 0.750 255 E HN 0.371 nan 8.360 nan 0.000 0.458 256 I N 2.074 122.662 120.570 0.031 0.000 2.142 256 I HA -0.271 3.746 4.170 -0.256 0.000 0.240 256 I C 1.476 177.604 176.117 0.019 0.000 1.078 256 I CA 1.245 62.561 61.300 0.026 0.000 1.343 256 I CB -0.486 37.533 38.000 0.032 0.000 1.046 256 I HN 0.159 nan 8.210 nan 0.000 0.405 257 N N 0.617 119.328 118.700 0.019 0.000 2.416 257 N HA -0.127 4.459 4.740 -0.256 0.000 0.215 257 N C 1.039 176.554 175.510 0.009 0.000 1.208 257 N CA 0.209 53.267 53.050 0.014 0.000 0.834 257 N CB -0.083 38.413 38.487 0.015 0.000 1.072 257 N HN 0.499 nan 8.380 nan 0.000 0.472 258 Q N -1.123 118.683 119.800 0.009 0.000 2.185 258 Q HA 0.236 4.423 4.340 -0.256 0.000 0.234 258 Q C 0.494 176.497 176.000 0.006 0.000 0.819 258 Q CA 0.406 56.213 55.803 0.005 0.000 0.961 258 Q CB 0.457 29.197 28.738 0.004 0.000 1.140 258 Q HN 0.432 nan 8.270 nan 0.000 0.492 259 G N 1.015 109.819 108.800 0.008 0.000 2.545 259 G HA2 -0.172 3.634 3.960 -0.256 0.000 0.195 259 G HA3 -0.172 3.634 3.960 -0.256 0.000 0.195 259 G C -0.247 174.658 174.900 0.008 0.000 1.009 259 G CA -0.417 44.687 45.100 0.006 0.000 0.703 259 G HN 0.086 nan 8.290 nan 0.000 0.479 260 K N 2.768 123.175 120.400 0.011 0.000 2.436 260 K HA 0.466 4.632 4.320 -0.256 0.000 0.275 260 K C -1.935 174.673 176.600 0.014 0.000 0.999 260 K CA -1.087 55.208 56.287 0.012 0.000 0.980 260 K CB 0.751 33.262 32.500 0.017 0.000 0.919 260 K HN 0.274 nan 8.250 nan 0.000 0.484 261 P HA 0.155 nan 4.420 nan 0.000 0.286 261 P C -0.852 176.457 177.300 0.015 0.000 1.261 261 P CA -0.406 62.700 63.100 0.011 0.000 0.821 261 P CB 1.269 32.972 31.700 0.006 0.000 1.013 262 D N 0.286 120.697 120.400 0.017 0.000 2.402 262 D HA -0.003 4.484 4.640 -0.256 0.000 0.216 262 D C 0.058 176.370 176.300 0.019 0.000 1.128 262 D CA 0.031 54.045 54.000 0.022 0.000 0.833 262 D CB -0.211 40.605 40.800 0.027 0.000 0.971 262 D HN 0.311 nan 8.370 nan 0.000 0.503 263 Q N 0.609 120.416 119.800 0.012 0.000 2.255 263 Q HA 0.384 4.570 4.340 -0.256 0.000 0.280 263 Q C 1.072 177.076 176.000 0.007 0.000 1.068 263 Q CA 0.761 56.569 55.803 0.009 0.000 0.911 263 Q CB 0.579 29.320 28.738 0.004 0.000 1.157 263 Q HN 0.421 nan 8.270 nan 0.000 0.380 264 G N 2.658 111.465 108.800 0.011 0.000 2.155 264 G HA2 -0.304 3.503 3.960 -0.256 0.000 0.257 264 G HA3 -0.304 3.503 3.960 -0.256 0.000 0.257 264 G C -0.112 174.801 174.900 0.022 0.000 0.983 264 G CA 0.207 45.314 45.100 0.012 0.000 0.676 264 G HN 0.475 nan 8.290 nan 0.000 0.528 265 K N -0.569 119.850 120.400 0.031 0.000 2.375 265 K HA 0.633 4.799 4.320 -0.256 0.000 0.249 265 K C 0.167 176.801 176.600 0.056 0.000 0.942 265 K CA -1.090 55.227 56.287 0.050 0.000 0.806 265 K CB 1.919 34.445 32.500 0.043 0.000 1.227 265 K HN 0.137 nan 8.250 nan 0.000 0.430 266 I N 3.262 123.876 120.570 0.073 0.000 2.496 266 I HA 0.130 4.147 4.170 -0.256 0.000 0.285 266 I C 0.249 176.395 176.117 0.048 0.000 1.080 266 I CA -0.269 61.062 61.300 0.051 0.000 1.404 266 I CB 0.442 38.465 38.000 0.038 0.000 1.403 266 I HN 0.324 nan 8.210 nan 0.000 0.539 267 I N 6.785 127.379 120.570 0.040 0.000 2.395 267 I HA 0.177 4.193 4.170 -0.256 0.000 0.289 267 I C -0.420 175.720 176.117 0.038 0.000 1.023 267 I CA -0.373 60.956 61.300 0.048 0.000 1.350 267 I CB 1.177 39.206 38.000 0.048 0.000 1.409 267 I HN 0.349 nan 8.210 nan 0.000 0.507 268 L N 8.719 129.976 121.223 0.057 0.000 2.343 268 L HA 0.519 4.706 4.340 -0.256 0.000 0.278 268 L C -0.596 176.333 176.870 0.098 0.000 0.996 268 L CA -0.053 54.798 54.840 0.019 0.000 0.831 268 L CB 0.732 42.780 42.059 -0.018 0.000 1.232 268 L HN 0.743 nan 8.230 nan 0.000 0.413 269 N N 2.477 121.217 118.700 0.067 0.000 3.229 269 N HA 0.604 5.191 4.740 -0.256 0.000 0.315 269 N C -1.936 173.662 175.510 0.148 0.000 1.520 269 N CA -0.678 52.483 53.050 0.186 0.000 0.769 269 N CB 1.428 40.008 38.487 0.155 0.000 1.766 269 N HN 0.522 nan 8.380 nan 0.000 0.618 270 D N -1.459 119.087 120.400 0.244 0.000 2.661 270 D HA 0.459 4.946 4.640 -0.256 0.000 0.228 270 D C -0.993 175.432 176.300 0.207 0.000 1.210 270 D CA -0.528 53.628 54.000 0.261 0.000 0.826 270 D CB 2.418 43.481 40.800 0.439 0.000 1.542 270 D HN 0.393 nan 8.370 nan 0.000 0.447 271 R N 0.934 121.491 120.500 0.095 0.000 2.673 271 R HA 0.391 4.577 4.340 -0.256 0.000 0.281 271 R C -0.671 175.451 176.300 -0.296 0.000 0.991 271 R CA -0.948 55.135 56.100 -0.028 0.000 0.896 271 R CB 1.715 32.032 30.300 0.027 0.000 1.201 271 R HN 0.449 nan 8.270 nan 0.000 0.457 272 I N 2.089 122.496 120.570 -0.273 0.000 2.588 272 I HA -0.010 4.006 4.170 -0.256 0.000 0.283 272 I C 1.792 177.785 176.117 -0.206 0.000 1.119 272 I CA 0.517 61.605 61.300 -0.352 0.000 1.419 272 I CB 0.973 38.881 38.000 -0.153 0.000 1.394 272 I HN 0.838 nan 8.210 nan 0.000 0.562 273 A N 5.175 127.879 122.820 -0.195 0.000 1.896 273 A HA -0.326 3.840 4.320 -0.256 0.000 0.220 273 A C 1.796 179.431 177.584 0.085 0.000 1.206 273 A CA 2.542 54.533 52.037 -0.076 0.000 0.647 273 A CB -1.267 17.767 19.000 0.057 0.000 0.828 273 A HN 0.904 nan 8.150 nan 0.000 0.455 274 D N -0.544 119.941 120.400 0.143 0.000 2.149 274 D HA -0.212 4.275 4.640 -0.256 0.000 0.198 274 D C 1.572 177.962 176.300 0.149 0.000 0.990 274 D CA 1.550 55.673 54.000 0.204 0.000 0.839 274 D CB -0.626 40.231 40.800 0.095 0.000 0.948 274 D HN 0.579 nan 8.370 nan 0.000 0.460 275 N N -0.375 118.361 118.700 0.061 0.000 2.188 275 N HA -0.099 4.487 4.740 -0.256 0.000 0.184 275 N C 1.676 177.227 175.510 0.068 0.000 1.018 275 N CA 1.093 54.176 53.050 0.055 0.000 0.858 275 N CB -0.150 38.354 38.487 0.029 0.000 0.989 275 N HN 0.192 nan 8.380 nan 0.000 0.426 276 M N -1.167 118.428 119.600 -0.009 0.000 2.254 276 M HA -0.038 4.289 4.480 -0.256 0.000 0.265 276 M C 0.949 177.183 176.300 -0.110 0.000 1.066 276 M CA 0.924 56.179 55.300 -0.074 0.000 1.123 276 M CB -0.169 32.228 32.600 -0.340 0.000 1.388 276 M HN 0.133 nan 8.290 nan 0.000 0.425 277 F N 0.535 120.503 119.950 0.030 0.000 2.407 277 F HA -0.132 4.241 4.527 -0.256 0.000 0.299 277 F C 2.493 178.319 175.800 0.044 0.000 1.097 277 F CA 1.137 59.154 58.000 0.029 0.000 1.422 277 F CB -0.407 38.595 39.000 0.003 0.000 1.067 277 F HN 0.202 nan 8.300 nan 0.000 0.539 278 Q N -0.485 119.432 119.800 0.195 0.000 2.013 278 Q HA -0.132 4.054 4.340 -0.256 0.000 0.195 278 Q C 2.230 178.295 176.000 0.108 0.000 0.974 278 Q CA 0.850 56.730 55.803 0.129 0.000 0.826 278 Q CB -0.201 28.593 28.738 0.093 0.000 0.895 278 Q HN 0.208 nan 8.270 nan 0.000 0.448 279 Q N 0.610 120.478 119.800 0.113 0.000 2.297 279 Q HA -0.125 4.061 4.340 -0.256 0.000 0.208 279 Q C 1.887 177.959 176.000 0.121 0.000 0.981 279 Q CA 0.930 56.784 55.803 0.084 0.000 0.876 279 Q CB -0.241 28.540 28.738 0.071 0.000 0.921 279 Q HN 0.443 nan 8.270 nan 0.000 0.446 280 I N -0.272 120.444 120.570 0.242 0.000 2.614 280 I HA -0.191 3.825 4.170 -0.256 0.000 0.258 280 I C 1.612 177.812 176.117 0.139 0.000 1.189 280 I CA 0.638 62.098 61.300 0.267 0.000 1.462 280 I CB 0.176 38.285 38.000 0.182 0.000 1.092 280 I HN 0.102 nan 8.210 nan 0.000 0.442 281 I N 0.332 120.967 120.570 0.109 0.000 2.556 281 I HA -0.133 3.883 4.170 -0.256 0.000 0.251 281 I C 2.351 178.499 176.117 0.050 0.000 1.105 281 I CA 0.857 62.204 61.300 0.079 0.000 1.436 281 I CB -0.094 37.953 38.000 0.079 0.000 1.139 281 I HN 0.190 nan 8.210 nan 0.000 0.438 282 I N 0.541 121.134 120.570 0.038 0.000 2.353 282 I HA -0.105 3.912 4.170 -0.256 0.000 0.248 282 I C 1.202 177.311 176.117 -0.012 0.000 1.119 282 I CA 1.014 62.323 61.300 0.014 0.000 1.417 282 I CB -0.061 37.944 38.000 0.007 0.000 1.078 282 I HN 0.152 nan 8.210 nan 0.000 0.421 283 R N 0.420 120.898 120.500 -0.037 0.000 2.928 283 R HA 0.390 4.577 4.340 -0.256 0.000 0.248 283 R C -2.495 173.718 176.300 -0.145 0.000 1.796 283 R CA -1.254 54.796 56.100 -0.083 0.000 1.477 283 R CB 0.149 30.385 30.300 -0.106 0.000 1.484 283 R HN 0.036 nan 8.270 nan 0.000 0.623 284 P HA -0.218 nan 4.420 nan 0.000 0.225 284 P C 0.630 177.882 177.300 -0.079 0.000 1.148 284 P CA 1.147 64.233 63.100 -0.025 0.000 0.779 284 P CB 0.357 32.103 31.700 0.076 0.000 0.780 285 E N 0.997 121.143 120.200 -0.089 0.000 2.401 285 E HA -0.208 3.988 4.350 -0.256 0.000 0.199 285 E C 1.681 178.207 176.600 -0.123 0.000 1.023 285 E CA 0.881 57.240 56.400 -0.068 0.000 0.859 285 E CB -0.654 29.012 29.700 -0.056 0.000 0.780 285 E HN 0.330 nan 8.360 nan 0.000 0.523 286 E N -0.077 119.953 120.200 -0.283 0.000 2.274 286 E HA -0.072 4.125 4.350 -0.256 0.000 0.194 286 E C -0.358 176.069 176.600 -0.287 0.000 0.996 286 E CA 0.369 56.562 56.400 -0.344 0.000 0.840 286 E CB 0.115 29.504 29.700 -0.518 0.000 0.772 286 E HN 0.195 nan 8.360 nan 0.000 0.491 287 Y N -0.099 120.206 120.300 0.008 0.000 2.334 287 Y HA 0.272 4.670 4.550 -0.254 0.000 0.328 287 Y C 0.764 176.677 175.900 0.021 0.000 1.130 287 Y CA -1.104 57.001 58.100 0.009 0.000 1.163 287 Y CB 1.173 39.633 38.460 0.001 0.000 1.207 287 Y HN -0.104 nan 8.280 nan 0.000 0.471 288 D N 0.753 121.271 120.400 0.198 0.000 3.013 288 D HA 0.256 4.743 4.640 -0.256 0.000 0.235 288 D C -0.361 176.007 176.300 0.113 0.000 1.540 288 D CA 0.333 54.409 54.000 0.127 0.000 1.303 288 D CB 0.374 41.227 40.800 0.089 0.000 0.980 288 D HN 0.424 nan 8.370 nan 0.000 0.250 289 I N 1.907 122.517 120.570 0.067 0.000 2.359 289 I HA 0.308 4.325 4.170 -0.256 0.000 0.294 289 I C -0.268 175.851 176.117 0.002 0.000 0.987 289 I CA -0.546 60.769 61.300 0.025 0.000 1.225 289 I CB 1.950 39.890 38.000 -0.100 0.000 1.366 289 I HN 0.114 nan 8.210 nan 0.000 0.466 290 I N 7.090 127.668 120.570 0.014 0.000 2.339 290 I HA 0.316 4.332 4.170 -0.256 0.000 0.290 290 I C -0.429 175.702 176.117 0.025 0.000 0.994 290 I CA -0.429 60.843 61.300 -0.046 0.000 1.191 290 I CB 1.484 39.396 38.000 -0.147 0.000 1.343 290 I HN 0.371 nan 8.210 nan 0.000 0.458 291 L N 6.816 128.055 121.223 0.027 0.000 2.272 291 L HA 0.781 4.967 4.340 -0.256 0.000 0.289 291 L C -0.253 176.719 176.870 0.169 0.000 1.032 291 L CA -0.134 54.783 54.840 0.128 0.000 0.810 291 L CB 1.135 43.252 42.059 0.097 0.000 1.205 291 L HN 0.776 nan 8.230 nan 0.000 0.422 292 A N 6.970 129.874 122.820 0.141 0.000 2.587 292 A HA 0.866 5.033 4.320 -0.256 0.000 0.293 292 A C -2.843 174.564 177.584 -0.294 0.000 1.087 292 A CA -1.249 50.713 52.037 -0.126 0.000 0.692 292 A CB 2.044 20.955 19.000 -0.148 0.000 1.291 292 A HN 0.425 nan 8.150 nan 0.000 0.407 293 P HA 0.120 nan 4.420 nan 0.000 0.274 293 P C 0.398 177.525 177.300 -0.287 0.000 1.256 293 P CA -0.249 62.486 63.100 -0.608 0.000 0.795 293 P CB 0.730 31.958 31.700 -0.786 0.000 1.038 294 N N 0.109 118.690 118.700 -0.198 0.000 2.021 294 N HA -0.149 4.438 4.740 -0.256 0.000 0.198 294 N C 1.639 176.936 175.510 -0.356 0.000 1.041 294 N CA 1.631 54.567 53.050 -0.190 0.000 0.862 294 N CB -1.134 37.258 38.487 -0.158 0.000 1.048 294 N HN 0.088 nan 8.380 nan 0.000 0.427 295 V N 1.504 121.071 119.914 -0.579 0.000 2.270 295 V HA -0.181 3.785 4.120 -0.256 0.000 0.245 295 V C 2.043 177.821 176.094 -0.527 0.000 1.043 295 V CA 1.588 63.454 62.300 -0.723 0.000 1.014 295 V CB -0.658 30.771 31.823 -0.656 0.000 0.645 295 V HN 0.331 nan 8.190 nan 0.000 0.447 296 N N 1.165 119.693 118.700 -0.287 0.000 2.069 296 N HA -0.134 4.452 4.740 -0.256 0.000 0.191 296 N C 1.933 177.377 175.510 -0.110 0.000 1.031 296 N CA 1.764 54.751 53.050 -0.105 0.000 0.852 296 N CB -0.901 37.508 38.487 -0.131 0.000 1.018 296 N HN 0.520 nan 8.380 nan 0.000 0.423 297 G N 0.552 109.258 108.800 -0.157 0.000 2.450 297 G HA2 -0.289 3.517 3.960 -0.256 0.000 0.220 297 G HA3 -0.289 3.517 3.960 -0.256 0.000 0.220 297 G C 1.361 176.228 174.900 -0.056 0.000 1.130 297 G CA 1.091 46.133 45.100 -0.095 0.000 0.760 297 G HN 0.313 nan 8.290 nan 0.000 0.557 298 D N -0.358 119.982 120.400 -0.099 0.000 2.084 298 D HA -0.117 4.370 4.640 -0.256 0.000 0.196 298 D C 2.162 178.507 176.300 0.075 0.000 0.985 298 D CA 0.822 54.794 54.000 -0.047 0.000 0.826 298 D CB -0.239 40.509 40.800 -0.086 0.000 0.978 298 D HN 0.312 nan 8.370 nan 0.000 0.456 299 Y N 0.104 120.486 120.300 0.138 0.000 2.200 299 Y HA -0.004 4.394 4.550 -0.254 0.000 0.290 299 Y C 2.316 178.363 175.900 0.245 0.000 1.137 299 Y CA 0.184 58.412 58.100 0.214 0.000 1.163 299 Y CB -0.962 37.687 38.460 0.315 0.000 0.988 299 Y HN 0.047 nan 8.280 nan 0.000 0.518 300 I N -0.557 120.163 120.570 0.250 0.000 2.394 300 I HA -0.233 3.784 4.170 -0.256 0.000 0.251 300 I C 2.240 178.383 176.117 0.043 0.000 1.136 300 I CA 1.187 62.496 61.300 0.015 0.000 1.425 300 I CB -0.562 37.304 38.000 -0.222 0.000 1.079 300 I HN -0.008 nan 8.210 nan 0.000 0.425 301 S N 0.465 116.197 115.700 0.054 0.000 2.368 301 S HA -0.187 4.129 4.470 -0.256 0.000 0.225 301 S C 1.676 176.319 174.600 0.073 0.000 1.030 301 S CA 1.568 59.793 58.200 0.042 0.000 0.999 301 S CB -0.449 62.766 63.200 0.025 0.000 0.844 301 S HN 0.534 nan 8.310 nan 0.000 0.459 302 D N 1.757 122.227 120.400 0.117 0.000 2.097 302 D HA -0.047 4.440 4.640 -0.256 0.000 0.195 302 D C 2.193 178.561 176.300 0.114 0.000 0.989 302 D CA 1.286 55.356 54.000 0.118 0.000 0.827 302 D CB -0.373 40.520 40.800 0.154 0.000 0.966 302 D HN 0.417 nan 8.370 nan 0.000 0.456 303 A N 1.431 124.342 122.820 0.151 0.000 1.873 303 A HA -0.006 4.161 4.320 -0.256 0.000 0.215 303 A C 2.376 180.021 177.584 0.101 0.000 1.186 303 A CA 2.116 54.239 52.037 0.144 0.000 0.616 303 A CB -0.692 18.442 19.000 0.225 0.000 0.823 303 A HN 0.237 nan 8.150 nan 0.000 0.442 304 A N -0.387 122.481 122.820 0.080 0.000 1.877 304 A HA 0.089 4.255 4.320 -0.256 0.000 0.216 304 A C 2.445 180.073 177.584 0.072 0.000 1.186 304 A CA 2.013 54.092 52.037 0.070 0.000 0.620 304 A CB -1.501 17.526 19.000 0.046 0.000 0.822 304 A HN 0.796 nan 8.150 nan 0.000 0.443 305 G N -0.680 108.159 108.800 0.065 0.000 2.450 305 G HA2 0.019 3.826 3.960 -0.256 0.000 0.220 305 G HA3 0.019 3.826 3.960 -0.256 0.000 0.220 305 G C 1.599 176.535 174.900 0.061 0.000 1.130 305 G CA 1.307 46.443 45.100 0.061 0.000 0.760 305 G HN 0.863 nan 8.290 nan 0.000 0.557 306 A N 0.413 123.271 122.820 0.063 0.000 2.121 306 A HA 0.191 4.357 4.320 -0.256 0.000 0.218 306 A C 2.310 179.925 177.584 0.053 0.000 1.154 306 A CA 0.752 52.820 52.037 0.053 0.000 0.679 306 A CB -0.244 18.788 19.000 0.054 0.000 0.795 306 A HN 0.382 nan 8.150 nan 0.000 0.458 307 L N -0.424 120.839 121.223 0.066 0.000 2.131 307 L HA -0.143 4.043 4.340 -0.256 0.000 0.210 307 L C 2.352 179.269 176.870 0.079 0.000 1.092 307 L CA 1.573 56.456 54.840 0.071 0.000 0.759 307 L CB -0.546 41.564 42.059 0.086 0.000 0.903 307 L HN 0.700 nan 8.230 nan 0.000 0.435 308 I N -4.497 116.121 120.570 0.081 0.000 3.783 308 I HA 0.346 4.363 4.170 -0.256 0.000 0.310 308 I C 1.649 177.797 176.117 0.052 0.000 1.274 308 I CA 0.668 62.022 61.300 0.090 0.000 1.294 308 I CB 0.144 38.197 38.000 0.087 0.000 1.051 308 I HN 0.207 nan 8.210 nan 0.000 0.435 309 G N 2.162 110.982 108.800 0.034 0.000 2.550 309 G HA2 -0.347 3.460 3.960 -0.256 0.000 0.233 309 G HA3 -0.347 3.460 3.960 -0.256 0.000 0.233 309 G C 0.108 175.014 174.900 0.010 0.000 1.170 309 G CA 0.457 45.560 45.100 0.005 0.000 0.693 309 G HN 0.524 nan 8.290 nan 0.000 0.512 310 N N 1.219 119.933 118.700 0.023 0.000 3.083 310 N HA 0.510 5.097 4.740 -0.256 0.000 0.260 310 N C 1.162 176.703 175.510 0.051 0.000 1.163 310 N CA -0.185 52.886 53.050 0.036 0.000 1.060 310 N CB 0.949 39.457 38.487 0.035 0.000 1.345 310 N HN 0.333 nan 8.380 nan 0.000 0.515 311 I N 0.943 121.546 120.570 0.055 0.000 2.264 311 I HA -0.104 3.912 4.170 -0.256 0.000 0.248 311 I C 2.025 178.200 176.117 0.097 0.000 1.111 311 I CA 1.369 62.710 61.300 0.068 0.000 1.382 311 I CB -0.480 37.559 38.000 0.064 0.000 1.060 311 I HN 0.511 nan 8.210 nan 0.000 0.418 312 G N -0.179 108.686 108.800 0.108 0.000 2.586 312 G HA2 -0.194 3.612 3.960 -0.256 0.000 0.215 312 G HA3 -0.194 3.612 3.960 -0.256 0.000 0.215 312 G C 1.438 176.449 174.900 0.187 0.000 1.128 312 G CA 0.544 45.746 45.100 0.170 0.000 0.774 312 G HN 0.449 nan 8.290 nan 0.000 0.543 313 M N 0.081 119.748 119.600 0.111 0.000 2.383 313 M HA 0.364 4.690 4.480 -0.256 0.000 0.247 313 M C -0.002 176.352 176.300 0.089 0.000 1.117 313 M CA 0.052 55.409 55.300 0.094 0.000 0.995 313 M CB 0.451 33.083 32.600 0.053 0.000 1.480 313 M HN -0.027 nan 8.290 nan 0.000 0.485 314 L N -0.302 120.974 121.223 0.087 0.000 2.360 314 L HA 0.674 4.860 4.340 -0.256 0.000 0.271 314 L C 0.565 177.466 176.870 0.051 0.000 1.057 314 L CA -0.804 54.074 54.840 0.063 0.000 0.803 314 L CB 1.323 43.413 42.059 0.051 0.000 1.207 314 L HN 0.047 nan 8.230 nan 0.000 0.445 315 G N -0.134 108.693 108.800 0.045 0.000 2.568 315 G HA2 0.778 4.584 3.960 -0.256 0.000 0.313 315 G HA3 0.778 4.584 3.960 -0.256 0.000 0.313 315 G C -0.870 174.041 174.900 0.019 0.000 1.227 315 G CA -0.388 44.735 45.100 0.038 0.000 0.979 315 G HN 0.831 nan 8.290 nan 0.000 0.486 316 G N -1.823 106.980 108.800 0.005 0.000 2.663 316 G HA2 0.891 4.697 3.960 -0.256 0.000 0.299 316 G HA3 0.891 4.697 3.960 -0.256 0.000 0.299 316 G C -1.282 173.553 174.900 -0.107 0.000 1.372 316 G CA 0.235 45.302 45.100 -0.055 0.000 0.781 316 G HN 1.771 nan 8.290 nan 0.000 0.491 317 A N -0.644 122.022 122.820 -0.256 0.000 2.601 317 A HA 0.806 4.973 4.320 -0.256 0.000 0.291 317 A C -1.539 175.730 177.584 -0.526 0.000 1.075 317 A CA -0.762 50.977 52.037 -0.497 0.000 0.671 317 A CB 1.647 20.188 19.000 -0.764 0.000 1.277 317 A HN 0.690 nan 8.150 nan 0.000 0.417 318 N N -0.329 118.008 118.700 -0.605 0.000 2.399 318 N HA 0.672 5.259 4.740 -0.256 0.000 0.284 318 N C -1.493 173.647 175.510 -0.618 0.000 1.025 318 N CA -0.125 52.622 53.050 -0.504 0.000 0.885 318 N CB 1.403 39.682 38.487 -0.347 0.000 1.339 318 N HN 0.517 nan 8.380 nan 0.000 0.487 319 I N 1.020 121.192 120.570 -0.665 0.000 2.530 319 I HA 0.691 4.708 4.170 -0.256 0.000 0.297 319 I C 0.898 176.606 176.117 -0.683 0.000 1.011 319 I CA -0.442 60.458 61.300 -0.668 0.000 1.107 319 I CB 2.026 39.497 38.000 -0.882 0.000 1.285 319 I HN 0.473 nan 8.210 nan 0.000 0.436 320 G N 2.112 110.624 108.800 -0.480 0.000 3.042 320 G HA2 0.317 4.123 3.960 -0.256 0.000 0.278 320 G HA3 0.317 4.123 3.960 -0.256 0.000 0.278 320 G C -0.106 174.697 174.900 -0.161 0.000 1.371 320 G CA -0.348 44.489 45.100 -0.438 0.000 1.009 320 G HN 0.505 nan 8.290 nan 0.000 0.523 321 D N -0.304 120.129 120.400 0.055 0.000 2.264 321 D HA -0.023 4.464 4.640 -0.256 0.000 0.208 321 D C 0.730 176.893 176.300 -0.230 0.000 0.966 321 D CA 1.106 55.153 54.000 0.080 0.000 0.864 321 D CB 0.548 41.440 40.800 0.153 0.000 0.933 321 D HN 0.575 nan 8.370 nan 0.000 0.499 322 E N -0.240 119.634 120.200 -0.544 0.000 3.858 322 E HA 0.488 4.684 4.350 -0.256 0.000 0.208 322 E C 0.166 175.880 176.600 -1.477 0.000 1.041 322 E CA -0.456 55.084 56.400 -1.432 0.000 1.368 322 E CB 1.363 30.628 29.700 -0.724 0.000 1.176 322 E HN 0.076 nan 8.360 nan 0.000 0.448 323 G N -0.319 107.878 108.800 -1.005 0.000 2.322 323 G HA2 0.544 4.350 3.960 -0.256 0.000 0.295 323 G HA3 0.544 4.350 3.960 -0.256 0.000 0.295 323 G C -1.164 173.648 174.900 -0.146 0.000 1.369 323 G CA -0.173 44.632 45.100 -0.492 0.000 0.821 323 G HN 0.233 nan 8.290 nan 0.000 0.536 324 G N -0.935 107.849 108.800 -0.027 0.000 2.733 324 G HA2 0.653 4.459 3.960 -0.256 0.000 0.297 324 G HA3 0.653 4.459 3.960 -0.256 0.000 0.297 324 G C -1.103 173.680 174.900 -0.195 0.000 1.452 324 G CA -0.196 44.836 45.100 -0.114 0.000 0.940 324 G HN 1.089 nan 8.290 nan 0.000 0.547 325 M N 2.081 121.347 119.600 -0.557 0.000 2.190 325 M HA 0.774 5.100 4.480 -0.256 0.000 0.312 325 M C -1.815 174.102 176.300 -0.638 0.000 0.990 325 M CA -0.787 54.312 55.300 -0.336 0.000 0.927 325 M CB 1.215 33.688 32.600 -0.212 0.000 1.571 325 M HN 0.315 nan 8.290 nan 0.000 0.427 326 F N 3.377 123.320 119.950 -0.012 0.000 2.469 326 F HA 0.620 4.994 4.527 -0.255 0.000 0.332 326 F C -0.014 175.777 175.800 -0.015 0.000 1.103 326 F CA -0.439 57.547 58.000 -0.023 0.000 0.979 326 F CB 1.560 40.572 39.000 0.020 0.000 1.137 326 F HN 0.601 nan 8.300 nan 0.000 0.463 327 E N 1.126 121.369 120.200 0.072 0.000 2.430 327 E HA 0.825 5.021 4.350 -0.256 0.000 0.279 327 E C -1.726 174.848 176.600 -0.043 0.000 1.003 327 E CA -1.487 54.917 56.400 0.006 0.000 0.801 327 E CB 1.806 31.474 29.700 -0.053 0.000 1.313 327 E HN 0.623 nan 8.360 nan 0.000 0.459 328 A N 1.305 124.045 122.820 -0.133 0.000 2.304 328 A HA 0.463 4.630 4.320 -0.256 0.000 0.271 328 A C 0.094 177.523 177.584 -0.258 0.000 1.091 328 A CA -0.672 51.236 52.037 -0.215 0.000 0.812 328 A CB 0.220 18.960 19.000 -0.433 0.000 1.056 328 A HN 0.517 nan 8.150 nan 0.000 0.489 329 I N 3.328 123.813 120.570 -0.142 0.000 2.234 329 I HA 0.282 4.299 4.170 -0.256 0.000 0.287 329 I C -0.053 176.078 176.117 0.025 0.000 1.131 329 I CA 0.449 61.710 61.300 -0.064 0.000 1.335 329 I CB -1.927 36.071 38.000 -0.003 0.000 1.511 329 I HN 0.831 nan 8.210 nan 0.000 0.588 330 H N 0.564 119.643 119.070 0.016 0.000 2.917 330 H HA 0.728 5.131 4.556 -0.255 0.000 0.299 330 H C -0.291 175.044 175.328 0.012 0.000 1.418 330 H CA -0.799 55.259 56.048 0.017 0.000 1.138 330 H CB 0.360 30.140 29.762 0.029 0.000 1.830 330 H HN 0.151 nan 8.280 nan 0.000 0.514 331 G N -1.079 107.901 108.800 0.301 0.000 2.543 331 G HA2 0.367 4.174 3.960 -0.256 0.000 0.267 331 G HA3 0.367 4.174 3.960 -0.256 0.000 0.267 331 G C 0.748 175.794 174.900 0.243 0.000 1.406 331 G CA -0.239 44.974 45.100 0.188 0.000 1.048 331 G HN 1.068 nan 8.290 nan 0.000 0.548 332 T N -2.939 111.682 114.554 0.112 0.000 3.088 332 T HA 0.326 4.522 4.350 -0.256 0.000 0.259 332 T C 1.571 176.298 174.700 0.046 0.000 1.122 332 T CA 1.261 63.415 62.100 0.089 0.000 1.095 332 T CB -0.263 68.636 68.868 0.050 0.000 0.930 332 T HN 2.002 nan 8.240 nan 0.000 0.508 333 A N 2.926 125.746 122.820 -0.001 0.000 2.415 333 A HA -0.103 4.063 4.320 -0.256 0.000 0.292 333 A C -0.190 177.348 177.584 -0.077 0.000 1.452 333 A CA 0.629 52.615 52.037 -0.085 0.000 0.750 333 A CB -1.833 17.127 19.000 -0.066 0.000 1.099 333 A HN 0.549 nan 8.150 nan 0.000 0.391 334 P HA -0.249 nan 4.420 nan 0.000 0.217 334 P C 1.155 178.427 177.300 -0.047 0.000 1.151 334 P CA 1.917 64.996 63.100 -0.035 0.000 0.849 334 P CB -0.060 31.619 31.700 -0.034 0.000 0.787 335 K N -1.147 119.174 120.400 -0.132 0.000 2.209 335 K HA -0.121 4.046 4.320 -0.256 0.000 0.204 335 K C 2.131 178.735 176.600 0.006 0.000 1.048 335 K CA 1.221 57.429 56.287 -0.132 0.000 0.940 335 K CB -0.437 31.901 32.500 -0.271 0.000 0.729 335 K HN 0.382 nan 8.250 nan 0.000 0.451 336 Y N 0.322 120.608 120.300 -0.023 0.000 2.462 336 Y HA 0.250 4.647 4.550 -0.256 0.000 0.261 336 Y C 0.782 176.670 175.900 -0.020 0.000 1.146 336 Y CA -1.044 57.039 58.100 -0.028 0.000 1.283 336 Y CB 0.497 38.931 38.460 -0.044 0.000 1.090 336 Y HN -0.074 nan 8.280 nan 0.000 0.526 337 A N 1.010 123.907 122.820 0.129 0.000 2.573 337 A HA 0.258 4.424 4.320 -0.256 0.000 0.250 337 A C 1.548 179.167 177.584 0.059 0.000 1.049 337 A CA 1.062 53.145 52.037 0.077 0.000 0.767 337 A CB -0.902 18.127 19.000 0.048 0.000 0.965 337 A HN 0.836 nan 8.150 nan 0.000 0.514 338 G N 2.288 111.115 108.800 0.046 0.000 2.168 338 G HA2 -0.295 3.512 3.960 -0.256 0.000 0.257 338 G HA3 -0.295 3.512 3.960 -0.256 0.000 0.257 338 G C 0.593 175.506 174.900 0.022 0.000 0.997 338 G CA 0.944 46.061 45.100 0.029 0.000 0.708 338 G HN 0.874 nan 8.290 nan 0.000 0.520 339 K N -0.271 120.142 120.400 0.023 0.000 2.373 339 K HA 0.189 4.356 4.320 -0.256 0.000 0.202 339 K C 1.112 177.695 176.600 -0.029 0.000 1.025 339 K CA 0.104 56.393 56.287 0.002 0.000 1.115 339 K CB 0.315 32.824 32.500 0.015 0.000 0.858 339 K HN 0.304 nan 8.250 nan 0.000 0.525 340 N N 0.758 119.443 118.700 -0.025 0.000 2.727 340 N HA -0.178 4.409 4.740 -0.256 0.000 0.249 340 N C -0.009 175.454 175.510 -0.080 0.000 1.048 340 N CA 0.547 53.575 53.050 -0.036 0.000 0.714 340 N CB -1.266 37.206 38.487 -0.025 0.000 0.959 340 N HN 0.055 nan 8.380 nan 0.000 0.544 341 V N -0.923 118.911 119.914 -0.133 0.000 3.307 341 V HA 0.416 4.383 4.120 -0.256 0.000 0.244 341 V C 1.356 177.274 176.094 -0.293 0.000 1.196 341 V CA 0.538 62.685 62.300 -0.255 0.000 1.132 341 V CB -0.159 31.407 31.823 -0.429 0.000 0.875 341 V HN 0.595 nan 8.190 nan 0.000 0.468 342 A N 1.689 124.383 122.820 -0.209 0.000 2.555 342 A HA 0.065 4.232 4.320 -0.256 0.000 0.233 342 A C 0.397 177.901 177.584 -0.133 0.000 1.060 342 A CA 0.486 52.438 52.037 -0.143 0.000 0.759 342 A CB -0.236 18.748 19.000 -0.028 0.000 0.995 342 A HN 0.418 nan 8.150 nan 0.000 0.506 343 N N 2.393 121.005 118.700 -0.147 0.000 2.408 343 N HA 0.232 4.818 4.740 -0.256 0.000 0.257 343 N C -1.786 173.699 175.510 -0.040 0.000 1.064 343 N CA -1.964 50.986 53.050 -0.166 0.000 0.952 343 N CB 1.222 39.600 38.487 -0.182 0.000 1.093 343 N HN 0.366 nan 8.380 nan 0.000 0.490 344 P HA 0.064 nan 4.420 nan 0.000 0.249 344 P C 0.689 178.097 177.300 0.181 0.000 1.229 344 P CA 0.256 63.439 63.100 0.139 0.000 0.788 344 P CB 0.339 32.136 31.700 0.161 0.000 1.072 345 T N 0.000 114.659 114.554 0.175 0.000 2.759 345 T HA -0.109 4.087 4.350 -0.256 0.000 0.269 345 T C 2.102 176.890 174.700 0.147 0.000 1.042 345 T CA 2.021 64.234 62.100 0.189 0.000 1.140 345 T CB -0.893 68.062 68.868 0.145 0.000 0.864 345 T HN 0.214 nan 8.240 nan 0.000 0.455 346 G N 1.177 110.075 108.800 0.163 0.000 2.421 346 G HA2 -0.165 3.642 3.960 -0.256 0.000 0.216 346 G HA3 -0.165 3.642 3.960 -0.256 0.000 0.216 346 G C 1.530 176.490 174.900 0.101 0.000 1.171 346 G CA 0.680 45.870 45.100 0.150 0.000 0.775 346 G HN 0.469 nan 8.290 nan 0.000 0.543 347 I N 0.821 121.461 120.570 0.117 0.000 2.439 347 I HA 0.038 4.055 4.170 -0.256 0.000 0.251 347 I C 2.473 178.637 176.117 0.079 0.000 1.139 347 I CA 0.544 61.890 61.300 0.076 0.000 1.438 347 I CB -0.126 37.921 38.000 0.078 0.000 1.085 347 I HN 0.200 nan 8.210 nan 0.000 0.427 348 I N 0.142 120.765 120.570 0.088 0.000 2.252 348 I HA -0.242 3.775 4.170 -0.256 0.000 0.245 348 I C 2.274 178.438 176.117 0.078 0.000 1.102 348 I CA 0.903 62.247 61.300 0.075 0.000 1.385 348 I CB -0.522 37.527 38.000 0.082 0.000 1.064 348 I HN 0.071 nan 8.210 nan 0.000 0.414 349 K N 0.962 121.414 120.400 0.086 0.000 2.147 349 K HA -0.095 4.071 4.320 -0.256 0.000 0.205 349 K C 2.156 178.809 176.600 0.089 0.000 1.049 349 K CA 1.463 57.799 56.287 0.082 0.000 0.936 349 K CB -0.392 32.156 32.500 0.079 0.000 0.722 349 K HN 0.327 nan 8.250 nan 0.000 0.446 350 A N 0.635 123.514 122.820 0.098 0.000 1.930 350 A HA -0.043 4.124 4.320 -0.256 0.000 0.217 350 A C 2.413 180.068 177.584 0.117 0.000 1.175 350 A CA 1.873 53.997 52.037 0.146 0.000 0.627 350 A CB -0.813 18.276 19.000 0.149 0.000 0.815 350 A HN 0.368 nan 8.150 nan 0.000 0.443 351 G N -0.649 108.197 108.800 0.077 0.000 2.422 351 G HA2 -0.194 3.612 3.960 -0.256 0.000 0.218 351 G HA3 -0.194 3.612 3.960 -0.256 0.000 0.218 351 G C 1.438 176.344 174.900 0.010 0.000 1.140 351 G CA 0.977 46.099 45.100 0.036 0.000 0.775 351 G HN 0.657 nan 8.290 nan 0.000 0.545 352 E N -0.306 119.923 120.200 0.048 0.000 2.072 352 E HA -0.091 4.106 4.350 -0.256 0.000 0.191 352 E C 2.341 178.972 176.600 0.051 0.000 0.985 352 E CA 0.628 57.062 56.400 0.057 0.000 0.801 352 E CB -0.136 29.605 29.700 0.068 0.000 0.750 352 E HN 0.307 nan 8.360 nan 0.000 0.452 353 L N 0.999 122.266 121.223 0.074 0.000 2.093 353 L HA -0.113 4.074 4.340 -0.256 0.000 0.208 353 L C 2.378 179.285 176.870 0.063 0.000 1.085 353 L CA 1.751 56.679 54.840 0.146 0.000 0.755 353 L CB -0.505 41.703 42.059 0.248 0.000 0.904 353 L HN 0.271 nan 8.230 nan 0.000 0.435 354 M N -1.776 117.628 119.600 -0.327 0.000 2.117 354 M HA -0.212 4.114 4.480 -0.256 0.000 0.262 354 M C 1.869 177.947 176.300 -0.371 0.000 1.065 354 M CA 1.666 56.388 55.300 -0.963 0.000 1.114 354 M CB -0.088 31.754 32.600 -1.264 0.000 1.361 354 M HN 0.264 nan 8.290 nan 0.000 0.408 355 L N 0.503 121.622 121.223 -0.173 0.000 2.131 355 L HA -0.147 4.039 4.340 -0.256 0.000 0.210 355 L C 2.466 179.365 176.870 0.048 0.000 1.092 355 L CA 1.737 56.553 54.840 -0.040 0.000 0.759 355 L CB -1.378 40.744 42.059 0.106 0.000 0.903 355 L HN 0.387 nan 8.230 nan 0.000 0.435 356 R N -2.090 118.446 120.500 0.059 0.000 2.075 356 R HA -0.199 3.987 4.340 -0.256 0.000 0.232 356 R C 2.214 178.550 176.300 0.060 0.000 1.126 356 R CA 1.087 57.238 56.100 0.085 0.000 0.963 356 R CB -0.352 29.922 30.300 -0.044 0.000 0.858 356 R HN 0.397 nan 8.270 nan 0.000 0.435 357 W N 1.041 122.249 121.300 -0.153 0.000 2.425 357 W HA -0.069 4.435 4.660 -0.259 0.000 0.277 357 W C 1.650 177.890 176.519 -0.466 0.000 1.231 357 W CA 1.044 58.157 57.345 -0.387 0.000 1.248 357 W CB -0.015 29.016 29.460 -0.716 0.000 1.117 357 W HN 0.134 nan 8.180 nan 0.000 0.568 358 M N -0.472 119.059 119.600 -0.114 0.000 2.492 358 M HA 0.042 4.368 4.480 -0.256 0.000 0.262 358 M C 1.729 178.060 176.300 0.052 0.000 1.090 358 M CA 1.565 56.834 55.300 -0.050 0.000 1.110 358 M CB -0.432 31.911 32.600 -0.429 0.000 1.407 358 M HN 0.096 nan 8.290 nan 0.000 0.470 359 G N -0.901 107.964 108.800 0.108 0.000 2.157 359 G HA2 -0.196 3.610 3.960 -0.256 0.000 0.248 359 G HA3 -0.196 3.610 3.960 -0.256 0.000 0.248 359 G C -0.443 174.683 174.900 0.377 0.000 0.979 359 G CA -0.401 44.805 45.100 0.176 0.000 0.650 359 G HN 0.475 nan 8.290 nan 0.000 0.529 360 W N 2.415 123.757 121.300 0.071 0.000 1.603 360 W HA 0.469 4.976 4.660 -0.255 0.000 0.392 360 W C 1.013 177.649 176.519 0.195 0.000 0.661 360 W CA -1.413 56.027 57.345 0.159 0.000 2.021 360 W CB -0.878 28.680 29.460 0.163 0.000 1.759 360 W HN 0.130 nan 8.180 nan 0.000 0.334 361 N N 0.746 119.640 118.700 0.324 0.000 2.223 361 N HA -0.173 4.413 4.740 -0.256 0.000 0.185 361 N C 1.221 176.826 175.510 0.159 0.000 1.016 361 N CA 1.392 54.569 53.050 0.211 0.000 0.863 361 N CB 0.085 38.659 38.487 0.145 0.000 0.983 361 N HN 0.366 nan 8.380 nan 0.000 0.429 362 E N 1.273 121.566 120.200 0.156 0.000 2.077 362 E HA -0.038 4.158 4.350 -0.256 0.000 0.193 362 E C 2.047 178.616 176.600 -0.052 0.000 0.989 362 E CA 1.263 57.663 56.400 -0.001 0.000 0.800 362 E CB -0.273 29.347 29.700 -0.133 0.000 0.746 362 E HN 0.354 nan 8.360 nan 0.000 0.452 363 A N 1.037 123.859 122.820 0.004 0.000 1.930 363 A HA -0.025 4.142 4.320 -0.256 0.000 0.217 363 A C 2.363 180.000 177.584 0.090 0.000 1.175 363 A CA 1.639 53.695 52.037 0.033 0.000 0.627 363 A CB -0.792 18.355 19.000 0.245 0.000 0.815 363 A HN 0.280 nan 8.150 nan 0.000 0.443 364 A N 0.108 123.011 122.820 0.139 0.000 1.902 364 A HA -0.179 3.987 4.320 -0.256 0.000 0.217 364 A C 1.754 179.380 177.584 0.069 0.000 1.181 364 A CA 1.911 54.013 52.037 0.108 0.000 0.623 364 A CB -0.575 18.498 19.000 0.122 0.000 0.818 364 A HN 0.437 nan 8.150 nan 0.000 0.443 365 D N 0.029 120.463 120.400 0.058 0.000 2.144 365 D HA -0.099 4.387 4.640 -0.256 0.000 0.199 365 D C 1.937 178.246 176.300 0.015 0.000 0.984 365 D CA 0.859 54.881 54.000 0.036 0.000 0.834 365 D CB -0.314 40.502 40.800 0.028 0.000 0.955 365 D HN 0.455 nan 8.370 nan 0.000 0.465 366 L N 0.358 121.581 121.223 -0.001 0.000 2.017 366 L HA -0.151 4.036 4.340 -0.256 0.000 0.208 366 L C 2.509 179.375 176.870 -0.006 0.000 1.073 366 L CA 0.821 55.651 54.840 -0.017 0.000 0.745 366 L CB -0.330 41.705 42.059 -0.040 0.000 0.894 366 L HN 0.038 nan 8.230 nan 0.000 0.432 367 I N -0.283 120.294 120.570 0.011 0.000 2.163 367 I HA -0.323 3.694 4.170 -0.256 0.000 0.243 367 I C 2.647 178.772 176.117 0.013 0.000 1.085 367 I CA 1.518 62.825 61.300 0.012 0.000 1.347 367 I CB -0.334 37.688 38.000 0.035 0.000 1.044 367 I HN 0.369 nan 8.210 nan 0.000 0.408 368 E N 1.630 121.845 120.200 0.025 0.000 2.058 368 E HA -0.265 3.931 4.350 -0.256 0.000 0.194 368 E C 2.162 178.770 176.600 0.013 0.000 0.997 368 E CA 1.509 57.925 56.400 0.025 0.000 0.801 368 E CB 0.080 29.801 29.700 0.035 0.000 0.746 368 E HN 0.413 nan 8.360 nan 0.000 0.450 369 K N 0.155 120.560 120.400 0.008 0.000 2.057 369 K HA -0.113 4.053 4.320 -0.256 0.000 0.207 369 K C 2.252 178.848 176.600 -0.007 0.000 1.049 369 K CA 1.067 57.355 56.287 0.002 0.000 0.931 369 K CB -0.196 32.303 32.500 -0.001 0.000 0.714 369 K HN 0.150 nan 8.250 nan 0.000 0.440 370 A N 1.621 124.431 122.820 -0.017 0.000 1.908 370 A HA -0.164 4.002 4.320 -0.256 0.000 0.218 370 A C 2.164 179.727 177.584 -0.034 0.000 1.181 370 A CA 1.373 53.389 52.037 -0.035 0.000 0.627 370 A CB -0.624 18.342 19.000 -0.056 0.000 0.818 370 A HN 0.181 nan 8.150 nan 0.000 0.445 371 I N -0.035 120.525 120.570 -0.016 0.000 2.179 371 I HA -0.264 3.752 4.170 -0.256 0.000 0.242 371 I C 2.242 178.373 176.117 0.025 0.000 1.088 371 I CA 1.177 62.489 61.300 0.020 0.000 1.357 371 I CB -0.486 37.544 38.000 0.051 0.000 1.051 371 I HN 0.303 nan 8.210 nan 0.000 0.409 372 N N 0.854 119.555 118.700 0.001 0.000 2.036 372 N HA -0.209 4.378 4.740 -0.256 0.000 0.195 372 N C 1.912 177.422 175.510 -0.000 0.000 1.037 372 N CA 1.710 54.751 53.050 -0.015 0.000 0.855 372 N CB -0.382 38.095 38.487 -0.016 0.000 1.033 372 N HN 0.335 nan 8.380 nan 0.000 0.423 373 M N 0.546 120.147 119.600 0.002 0.000 2.117 373 M HA -0.102 4.224 4.480 -0.256 0.000 0.262 373 M C 2.282 178.590 176.300 0.014 0.000 1.065 373 M CA 1.585 56.888 55.300 0.005 0.000 1.114 373 M CB -0.280 32.318 32.600 -0.003 0.000 1.361 373 M HN 0.157 nan 8.290 nan 0.000 0.408 374 A N 0.576 123.405 122.820 0.016 0.000 1.883 374 A HA -0.156 4.011 4.320 -0.256 0.000 0.217 374 A C 2.086 179.718 177.584 0.080 0.000 1.186 374 A CA 1.611 53.674 52.037 0.043 0.000 0.624 374 A CB -0.920 18.102 19.000 0.036 0.000 0.822 374 A HN 0.469 nan 8.150 nan 0.000 0.444 375 I N -0.985 119.633 120.570 0.079 0.000 2.202 375 I HA -0.202 3.814 4.170 -0.256 0.000 0.242 375 I C 2.698 178.838 176.117 0.038 0.000 1.091 375 I CA 1.317 62.655 61.300 0.063 0.000 1.368 375 I CB -0.355 37.667 38.000 0.036 0.000 1.058 375 I HN 0.340 nan 8.210 nan 0.000 0.410 376 R N 1.083 121.599 120.500 0.027 0.000 2.159 376 R HA -0.234 3.953 4.340 -0.256 0.000 0.237 376 R C 1.185 177.503 176.300 0.030 0.000 1.131 376 R CA 1.917 58.034 56.100 0.028 0.000 0.982 376 R CB -0.514 29.801 30.300 0.025 0.000 0.868 376 R HN 0.277 nan 8.270 nan 0.000 0.453 377 D N 0.367 120.785 120.400 0.030 0.000 2.328 377 D HA 0.037 4.524 4.640 -0.256 0.000 0.221 377 D C -0.246 176.073 176.300 0.032 0.000 1.072 377 D CA 0.048 54.064 54.000 0.027 0.000 0.850 377 D CB 0.089 40.902 40.800 0.022 0.000 0.922 377 D HN 0.014 nan 8.370 nan 0.000 0.516 378 K N 0.017 120.440 120.400 0.038 0.000 3.071 378 K HA -0.163 4.004 4.320 -0.256 0.000 0.265 378 K C -0.783 175.843 176.600 0.043 0.000 1.060 378 K CA 0.546 56.855 56.287 0.037 0.000 0.767 378 K CB -1.111 31.405 32.500 0.026 0.000 1.241 378 K HN 0.115 nan 8.250 nan 0.000 0.486 379 K N 0.547 120.988 120.400 0.069 0.000 2.360 379 K HA 0.378 4.545 4.320 -0.256 0.000 0.235 379 K C 0.182 176.888 176.600 0.177 0.000 1.077 379 K CA -0.434 55.910 56.287 0.095 0.000 1.035 379 K CB 0.359 32.909 32.500 0.083 0.000 1.623 379 K HN 0.159 nan 8.250 nan 0.000 0.462 380 V N -1.988 117.977 119.914 0.085 0.000 3.167 380 V HA 0.609 4.575 4.120 -0.256 0.000 0.310 380 V C 0.233 176.244 176.094 -0.137 0.000 1.207 380 V CA -1.071 61.211 62.300 -0.031 0.000 1.059 380 V CB 1.505 33.289 31.823 -0.064 0.000 1.079 380 V HN 0.546 nan 8.190 nan 0.000 0.446 381 T N -0.475 113.885 114.554 -0.323 0.000 2.816 381 T HA 0.329 4.526 4.350 -0.256 0.000 0.282 381 T C 1.002 175.582 174.700 -0.199 0.000 0.993 381 T CA 0.513 62.453 62.100 -0.267 0.000 0.994 381 T CB 1.074 69.727 68.868 -0.357 0.000 1.025 381 T HN 1.246 nan 8.240 nan 0.000 0.529 382 Q N 1.166 120.846 119.800 -0.199 0.000 2.197 382 Q HA -0.232 3.954 4.340 -0.256 0.000 0.207 382 Q C 1.489 177.376 176.000 -0.189 0.000 0.984 382 Q CA 2.344 58.031 55.803 -0.194 0.000 0.869 382 Q CB -0.826 27.781 28.738 -0.219 0.000 0.906 382 Q HN 0.845 nan 8.270 nan 0.000 0.426 383 D N 0.045 120.352 120.400 -0.155 0.000 2.263 383 D HA -0.154 4.333 4.640 -0.256 0.000 0.208 383 D C 1.477 177.783 176.300 0.011 0.000 0.971 383 D CA 0.984 54.948 54.000 -0.061 0.000 0.867 383 D CB 0.022 40.814 40.800 -0.014 0.000 0.929 383 D HN 0.386 nan 8.370 nan 0.000 0.492 384 I N 0.976 121.528 120.570 -0.031 0.000 3.039 384 I HA 0.104 4.121 4.170 -0.256 0.000 0.270 384 I C 2.694 178.811 176.117 0.000 0.000 1.150 384 I CA 0.459 61.795 61.300 0.060 0.000 1.448 384 I CB -1.163 36.840 38.000 0.005 0.000 1.197 384 I HN -0.022 nan 8.210 nan 0.000 0.450 385 A N 1.273 124.042 122.820 -0.085 0.000 1.940 385 A HA -0.233 3.933 4.320 -0.256 0.000 0.219 385 A C 2.376 179.863 177.584 -0.161 0.000 1.176 385 A CA 1.593 53.575 52.037 -0.092 0.000 0.631 385 A CB -0.690 18.251 19.000 -0.099 0.000 0.814 385 A HN 0.304 nan 8.150 nan 0.000 0.446 386 R N -1.629 118.676 120.500 -0.324 0.000 2.154 386 R HA -0.177 4.010 4.340 -0.256 0.000 0.248 386 R C 1.185 177.137 176.300 -0.581 0.000 1.155 386 R CA 1.971 57.745 56.100 -0.543 0.000 0.979 386 R CB -0.412 29.353 30.300 -0.891 0.000 0.869 386 R HN 0.680 nan 8.270 nan 0.000 0.452 387 F N -0.702 119.240 119.950 -0.014 0.000 2.721 387 F HA 0.165 4.539 4.527 -0.256 0.000 0.301 387 F C 1.596 177.393 175.800 -0.005 0.000 1.096 387 F CA -0.148 57.848 58.000 -0.007 0.000 1.308 387 F CB 0.300 39.297 39.000 -0.004 0.000 1.086 387 F HN -0.057 nan 8.300 nan 0.000 0.587 388 M N -1.009 118.650 119.600 0.098 0.000 2.405 388 M HA 0.559 4.886 4.480 -0.256 0.000 0.292 388 M C 1.163 177.478 176.300 0.026 0.000 1.111 388 M CA 0.313 55.653 55.300 0.068 0.000 0.979 388 M CB 0.285 32.922 32.600 0.061 0.000 1.426 388 M HN 0.038 nan 8.290 nan 0.000 0.509 389 G N 2.315 111.116 108.800 0.001 0.000 2.305 389 G HA2 -0.179 3.628 3.960 -0.256 0.000 0.287 389 G HA3 -0.179 3.628 3.960 -0.256 0.000 0.287 389 G C -0.140 174.751 174.900 -0.015 0.000 1.036 389 G CA 0.458 45.551 45.100 -0.013 0.000 0.887 389 G HN 0.856 nan 8.290 nan 0.000 0.505 390 V N -4.564 115.336 119.914 -0.023 0.000 3.001 390 V HA 0.792 4.758 4.120 -0.256 0.000 0.314 390 V C 0.373 176.447 176.094 -0.034 0.000 1.099 390 V CA -2.094 60.194 62.300 -0.020 0.000 0.989 390 V CB 1.734 33.553 31.823 -0.007 0.000 1.040 390 V HN 0.237 nan 8.190 nan 0.000 0.434 391 K N 2.006 122.389 120.400 -0.028 0.000 2.350 391 K HA 0.598 4.765 4.320 -0.256 0.000 0.279 391 K C 0.301 176.878 176.600 -0.039 0.000 1.027 391 K CA 0.306 56.572 56.287 -0.036 0.000 0.969 391 K CB 1.252 33.736 32.500 -0.027 0.000 0.954 391 K HN 1.057 nan 8.250 nan 0.000 0.474 392 A N 3.939 126.724 122.820 -0.058 0.000 2.371 392 A HA 0.332 4.498 4.320 -0.256 0.000 0.257 392 A C -0.156 177.398 177.584 -0.049 0.000 1.089 392 A CA -0.516 51.479 52.037 -0.069 0.000 0.794 392 A CB 0.260 19.196 19.000 -0.107 0.000 1.029 392 A HN 0.661 nan 8.150 nan 0.000 0.488 393 L N 1.747 122.949 121.223 -0.036 0.000 2.343 393 L HA 0.523 4.710 4.340 -0.256 0.000 0.275 393 L C 1.267 178.123 176.870 -0.023 0.000 1.056 393 L CA -0.643 54.197 54.840 -0.001 0.000 0.804 393 L CB 1.458 43.558 42.059 0.068 0.000 1.203 393 L HN 0.894 nan 8.230 nan 0.000 0.440 394 G N 0.363 109.155 108.800 -0.012 0.000 2.653 394 G HA2 0.192 3.998 3.960 -0.256 0.000 0.265 394 G HA3 0.192 3.998 3.960 -0.256 0.000 0.265 394 G C 0.774 175.680 174.900 0.010 0.000 1.237 394 G CA -0.169 44.915 45.100 -0.027 0.000 0.946 394 G HN 0.684 nan 8.290 nan 0.000 0.522 395 T N 0.015 114.566 114.554 -0.005 0.000 2.674 395 T HA -0.114 4.083 4.350 -0.256 0.000 0.265 395 T C 2.364 177.110 174.700 0.077 0.000 1.039 395 T CA 1.593 63.715 62.100 0.036 0.000 1.150 395 T CB -0.189 68.683 68.868 0.007 0.000 0.864 395 T HN 0.470 nan 8.240 nan 0.000 0.427 396 K N 0.849 121.270 120.400 0.035 0.000 2.026 396 K HA -0.125 4.041 4.320 -0.256 0.000 0.208 396 K C 2.475 179.091 176.600 0.026 0.000 1.048 396 K CA 1.481 57.780 56.287 0.021 0.000 0.929 396 K CB -0.163 32.339 32.500 0.004 0.000 0.713 396 K HN 0.298 nan 8.250 nan 0.000 0.439 397 E N 0.171 120.392 120.200 0.035 0.000 2.077 397 E HA -0.209 3.988 4.350 -0.256 0.000 0.193 397 E C 1.765 178.401 176.600 0.060 0.000 0.989 397 E CA 1.226 57.647 56.400 0.034 0.000 0.800 397 E CB -0.330 29.388 29.700 0.030 0.000 0.746 397 E HN 0.379 nan 8.360 nan 0.000 0.452 398 Y N 0.742 121.025 120.300 -0.029 0.000 2.181 398 Y HA -0.230 4.167 4.550 -0.256 0.000 0.288 398 Y C 2.209 178.097 175.900 -0.021 0.000 1.146 398 Y CA 1.576 59.661 58.100 -0.025 0.000 1.164 398 Y CB -0.270 38.172 38.460 -0.029 0.000 0.982 398 Y HN 0.048 nan 8.280 nan 0.000 0.515 399 A N 0.245 123.016 122.820 -0.082 0.000 1.902 399 A HA -0.197 3.969 4.320 -0.256 0.000 0.217 399 A C 1.872 179.361 177.584 -0.158 0.000 1.181 399 A CA 1.972 53.906 52.037 -0.171 0.000 0.623 399 A CB -0.822 18.150 19.000 -0.047 0.000 0.818 399 A HN 0.564 nan 8.150 nan 0.000 0.443 400 D N -0.763 119.583 120.400 -0.090 0.000 2.178 400 D HA -0.122 4.365 4.640 -0.256 0.000 0.201 400 D C 1.889 178.135 176.300 -0.090 0.000 0.980 400 D CA 1.539 55.496 54.000 -0.072 0.000 0.842 400 D CB -0.184 40.593 40.800 -0.039 0.000 0.948 400 D HN 0.605 nan 8.370 nan 0.000 0.472 401 E N 0.722 120.854 120.200 -0.114 0.000 2.072 401 E HA -0.080 4.117 4.350 -0.256 0.000 0.191 401 E C 2.196 178.705 176.600 -0.151 0.000 0.985 401 E CA 0.621 56.955 56.400 -0.110 0.000 0.801 401 E CB -0.337 29.310 29.700 -0.087 0.000 0.750 401 E HN 0.232 nan 8.360 nan 0.000 0.452 402 L N 0.103 121.175 121.223 -0.252 0.000 2.083 402 L HA -0.146 4.041 4.340 -0.256 0.000 0.209 402 L C 2.514 179.305 176.870 -0.132 0.000 1.083 402 L CA 1.071 55.775 54.840 -0.227 0.000 0.752 402 L CB -0.423 41.448 42.059 -0.313 0.000 0.899 402 L HN 0.219 nan 8.230 nan 0.000 0.433 403 I N 0.387 120.888 120.570 -0.115 0.000 2.252 403 I HA -0.299 3.717 4.170 -0.256 0.000 0.245 403 I C 2.670 178.753 176.117 -0.057 0.000 1.102 403 I CA 1.493 62.749 61.300 -0.072 0.000 1.385 403 I CB -0.231 37.733 38.000 -0.061 0.000 1.064 403 I HN 0.347 nan 8.210 nan 0.000 0.414 404 K N 1.348 121.714 120.400 -0.057 0.000 2.155 404 K HA -0.092 4.075 4.320 -0.256 0.000 0.203 404 K C 1.952 178.527 176.600 -0.041 0.000 1.052 404 K CA 1.339 57.601 56.287 -0.042 0.000 0.948 404 K CB -0.329 32.149 32.500 -0.037 0.000 0.728 404 K HN 0.264 nan 8.250 nan 0.000 0.448 405 I N 1.377 121.916 120.570 -0.052 0.000 2.202 405 I HA -0.211 3.806 4.170 -0.256 0.000 0.242 405 I C 2.587 178.679 176.117 -0.041 0.000 1.091 405 I CA 1.344 62.617 61.300 -0.045 0.000 1.368 405 I CB -0.232 37.736 38.000 -0.053 0.000 1.058 405 I HN 0.194 nan 8.210 nan 0.000 0.410 406 M N -0.147 119.425 119.600 -0.047 0.000 2.358 406 M HA -0.232 4.094 4.480 -0.256 0.000 0.264 406 M C 1.375 177.651 176.300 -0.039 0.000 1.064 406 M CA 1.504 56.779 55.300 -0.043 0.000 1.093 406 M CB -0.574 32.000 32.600 -0.044 0.000 1.401 406 M HN 0.148 nan 8.290 nan 0.000 0.440 407 D N -0.480 119.899 120.400 -0.036 0.000 2.363 407 D HA -0.054 4.433 4.640 -0.256 0.000 0.220 407 D C 1.250 177.533 176.300 -0.028 0.000 0.994 407 D CA 0.918 54.899 54.000 -0.031 0.000 0.890 407 D CB 0.341 41.125 40.800 -0.027 0.000 0.906 407 D HN 0.179 nan 8.370 nan 0.000 0.530 408 T N -0.603 113.935 114.554 -0.028 0.000 2.990 408 T HA 0.207 4.404 4.350 -0.256 0.000 0.250 408 T C 1.011 175.696 174.700 -0.024 0.000 1.041 408 T CA -0.107 61.980 62.100 -0.023 0.000 1.010 408 T CB 0.483 69.339 68.868 -0.020 0.000 1.003 408 T HN 0.195 nan 8.240 nan 0.000 0.499 409 I N 0.000 120.553 120.570 -0.028 0.000 2.984 409 I HA 0.000 4.017 4.170 -0.256 0.000 0.288 409 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 409 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 409 I HN 0.000 nan 8.210 nan 0.000 0.494