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 2tpl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYPAEPFRIK SVETVSMIPR DERLKKMQEA GYNTFLLNSK DIYIDLLTDS DATA SEQUENCE GTNAMSDKQW AGMMMGDEAY AGSENFYHLE RTVQELFGFK HIVPTHQGRG DATA SEQUENCE AENLLSQLAI KPGQYVAGNM YFTTTRYHQE KNGAVFVDIV RDEAHDAGLN DATA SEQUENCE IAFKGDIDLK KLQKLIDEKG AENIAYICLA VTVNLAGGQP VSMANMRAVR DATA SEQUENCE ELTAAHGIKV FYDATRCVEN AYFIKEQEQG FENKSIAEIV HEMFSYADGC DATA SEQUENCE TMSGKXDCLV NIGGFLCMND DEMFSSAKEL VVVYEGMPSY GGLAGRDMEA DATA SEQUENCE MAIGLREAMQ YEYIEHRVKQ VRYLGDKLKA AGVPIVEPVG GHAVFLDARR DATA SEQUENCE FCEHLTQDEF PAQSLAASIY VETGVRSMER GIISAGRNNV TGEHHRPKLE DATA SEQUENCE TVRLTIPRRV YTYAHMDVVA DGIIKLYQHK EDIRGLKFIY EPKQLRFFTA DATA SEQUENCE RFDYI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.255 175.510 -0.425 0.000 1.280 2 N CA 0.000 52.794 53.050 -0.427 0.000 0.885 2 N CB 0.000 37.996 38.487 -0.819 0.000 1.341 3 Y N 2.812 123.114 120.300 0.003 0.000 2.464 3 Y HA 0.481 5.079 4.550 0.080 0.000 0.326 3 Y C -2.251 173.641 175.900 -0.013 0.000 0.969 3 Y CA -2.084 56.001 58.100 -0.024 0.000 1.270 3 Y CB 0.562 38.913 38.460 -0.183 0.000 1.103 3 Y HN 0.049 nan 8.280 nan 0.000 0.491 4 P HA 0.241 nan 4.420 nan 0.000 0.269 4 P C -0.271 177.223 177.300 0.324 0.000 1.215 4 P CA -0.305 62.918 63.100 0.205 0.000 0.780 4 P CB 0.882 32.684 31.700 0.169 0.000 0.898 5 A N 1.815 124.735 122.820 0.167 0.000 2.332 5 A HA 0.238 4.607 4.320 0.081 0.000 0.258 5 A C -0.003 177.499 177.584 -0.137 0.000 1.087 5 A CA -0.468 51.629 52.037 0.099 0.000 0.802 5 A CB -0.268 18.728 19.000 -0.006 0.000 1.042 5 A HN 0.550 nan 8.150 nan 0.000 0.489 6 E N 1.700 121.640 120.200 -0.434 0.000 2.558 6 E HA 0.136 4.534 4.350 0.081 0.000 0.255 6 E C -1.895 174.185 176.600 -0.867 0.000 0.968 6 E CA -0.593 55.087 56.400 -1.201 0.000 0.939 6 E CB 0.186 29.019 29.700 -1.446 0.000 0.921 6 E HN 0.359 nan 8.360 nan 0.000 0.477 7 P HA 0.102 nan 4.420 nan 0.000 0.244 7 P C -1.134 176.123 177.300 -0.073 0.000 1.632 7 P CA 0.047 62.997 63.100 -0.250 0.000 0.944 7 P CB -0.428 31.251 31.700 -0.036 0.000 1.569 8 F N -1.714 118.192 119.950 -0.074 0.000 2.779 8 F HA 0.672 5.251 4.527 0.085 0.000 0.316 8 F C -0.583 175.194 175.800 -0.039 0.000 1.164 8 F CA -1.708 56.268 58.000 -0.041 0.000 0.924 8 F CB 0.978 39.956 39.000 -0.036 0.000 1.348 8 F HN -0.284 nan 8.300 nan 0.000 0.467 9 R N 0.699 121.363 120.500 0.274 0.000 2.854 9 R HA 0.773 5.162 4.340 0.081 0.000 0.271 9 R C -1.288 175.147 176.300 0.224 0.000 0.996 9 R CA -0.982 55.228 56.100 0.184 0.000 0.961 9 R CB 2.053 32.403 30.300 0.083 0.000 1.182 9 R HN 0.707 nan 8.270 nan 0.000 0.479 10 I N 2.370 123.036 120.570 0.161 0.000 2.517 10 I HA -0.032 4.186 4.170 0.081 0.000 0.285 10 I C 1.147 177.299 176.117 0.059 0.000 1.106 10 I CA 0.116 61.486 61.300 0.115 0.000 1.402 10 I CB 0.852 38.908 38.000 0.093 0.000 1.399 10 I HN 0.741 nan 8.210 nan 0.000 0.535 11 K N 4.905 125.322 120.400 0.029 0.000 2.172 11 K HA 0.096 4.465 4.320 0.081 0.000 0.203 11 K C 0.382 176.965 176.600 -0.028 0.000 1.040 11 K CA 0.641 56.928 56.287 0.001 0.000 0.974 11 K CB 0.334 32.828 32.500 -0.009 0.000 0.857 11 K HN 0.665 nan 8.250 nan 0.000 0.464 12 S N 0.051 115.724 115.700 -0.044 0.000 2.549 12 S HA 0.594 5.113 4.470 0.081 0.000 0.280 12 S C -0.500 174.076 174.600 -0.041 0.000 1.109 12 S CA -0.544 57.617 58.200 -0.065 0.000 0.905 12 S CB 1.396 64.514 63.200 -0.135 0.000 1.081 12 S HN 0.222 nan 8.310 nan 0.000 0.477 13 V N -0.120 119.778 119.914 -0.026 0.000 2.834 13 V HA 0.686 4.854 4.120 0.081 0.000 0.313 13 V C -0.155 175.932 176.094 -0.011 0.000 1.060 13 V CA -0.750 61.547 62.300 -0.003 0.000 0.989 13 V CB 1.304 33.142 31.823 0.023 0.000 1.041 13 V HN 1.041 nan 8.190 nan 0.000 0.459 14 E N 1.944 122.146 120.200 0.003 0.000 2.109 14 E HA 0.388 4.786 4.350 0.081 0.000 0.278 14 E C -0.005 176.620 176.600 0.041 0.000 0.954 14 E CA -0.391 56.016 56.400 0.012 0.000 0.779 14 E CB 1.251 30.957 29.700 0.010 0.000 1.093 14 E HN 1.065 nan 8.360 nan 0.000 0.401 15 T N 0.581 115.156 114.554 0.035 0.000 2.918 15 T HA 0.344 4.742 4.350 0.081 0.000 0.302 15 T C 0.142 174.879 174.700 0.063 0.000 1.045 15 T CA -0.718 61.410 62.100 0.046 0.000 1.114 15 T CB 0.758 69.642 68.868 0.026 0.000 0.965 15 T HN 0.154 nan 8.240 nan 0.000 0.540 16 V N 1.700 121.658 119.914 0.074 0.000 2.823 16 V HA 0.569 4.738 4.120 0.081 0.000 0.312 16 V C 1.402 177.513 176.094 0.029 0.000 1.072 16 V CA -0.405 61.944 62.300 0.083 0.000 0.937 16 V CB 1.010 32.935 31.823 0.169 0.000 1.013 16 V HN 1.087 nan 8.190 nan 0.000 0.430 17 S N 2.880 118.594 115.700 0.024 0.000 2.359 17 S HA -0.173 4.345 4.470 0.081 0.000 0.222 17 S C 1.156 175.725 174.600 -0.052 0.000 1.038 17 S CA 1.667 59.866 58.200 -0.002 0.000 1.051 17 S CB -0.635 62.577 63.200 0.021 0.000 0.944 17 S HN 1.334 nan 8.310 nan 0.000 0.433 18 M N 0.756 120.292 119.600 -0.107 0.000 2.492 18 M HA -0.071 4.458 4.480 0.081 0.000 0.208 18 M C -0.228 176.007 176.300 -0.108 0.000 0.467 18 M CA 0.297 55.481 55.300 -0.193 0.000 0.554 18 M CB -2.638 29.847 32.600 -0.193 0.000 1.977 18 M HN 0.737 nan 8.290 nan 0.000 0.846 19 I N -0.008 120.526 120.570 -0.060 0.000 2.638 19 I HA 0.642 4.861 4.170 0.081 0.000 0.286 19 I C -1.505 174.578 176.117 -0.057 0.000 1.088 19 I CA -1.630 59.648 61.300 -0.035 0.000 1.397 19 I CB 0.468 38.471 38.000 0.005 0.000 1.414 19 I HN 0.043 nan 8.210 nan 0.000 0.566 20 P HA 0.203 nan 4.420 nan 0.000 0.276 20 P C 0.254 177.522 177.300 -0.054 0.000 1.261 20 P CA -0.567 62.504 63.100 -0.048 0.000 0.800 20 P CB 0.814 32.495 31.700 -0.032 0.000 1.066 21 R N 1.250 121.718 120.500 -0.054 0.000 2.094 21 R HA -0.206 4.183 4.340 0.081 0.000 0.239 21 R C 1.678 177.959 176.300 -0.032 0.000 1.137 21 R CA 2.491 58.556 56.100 -0.058 0.000 0.943 21 R CB -0.828 29.449 30.300 -0.039 0.000 0.850 21 R HN 0.586 nan 8.270 nan 0.000 0.433 22 D N 0.029 120.421 120.400 -0.013 0.000 2.149 22 D HA -0.219 4.469 4.640 0.081 0.000 0.198 22 D C 1.250 177.557 176.300 0.012 0.000 0.990 22 D CA 1.544 55.547 54.000 0.005 0.000 0.839 22 D CB -0.418 40.386 40.800 0.006 0.000 0.948 22 D HN 0.530 nan 8.370 nan 0.000 0.460 23 E N 0.275 120.478 120.200 0.005 0.000 2.107 23 E HA -0.044 4.354 4.350 0.081 0.000 0.191 23 E C 2.446 179.070 176.600 0.040 0.000 0.982 23 E CA 0.281 56.692 56.400 0.019 0.000 0.809 23 E CB -0.008 29.700 29.700 0.012 0.000 0.756 23 E HN 0.352 nan 8.360 nan 0.000 0.459 24 R N 0.497 121.000 120.500 0.006 0.000 2.092 24 R HA -0.106 4.282 4.340 0.081 0.000 0.231 24 R C 2.427 178.796 176.300 0.115 0.000 1.119 24 R CA 0.649 56.760 56.100 0.018 0.000 0.970 24 R CB -0.298 29.807 30.300 -0.325 0.000 0.864 24 R HN 0.099 nan 8.270 nan 0.000 0.440 25 L N 1.764 123.023 121.223 0.061 0.000 2.046 25 L HA -0.149 4.240 4.340 0.081 0.000 0.208 25 L C 1.849 178.770 176.870 0.085 0.000 1.077 25 L CA 1.812 56.715 54.840 0.105 0.000 0.747 25 L CB -0.276 41.839 42.059 0.094 0.000 0.896 25 L HN -0.033 nan 8.230 nan 0.000 0.432 26 K N -0.462 119.974 120.400 0.060 0.000 2.032 26 K HA -0.173 4.195 4.320 0.081 0.000 0.209 26 K C 2.056 178.671 176.600 0.024 0.000 1.048 26 K CA 1.392 57.698 56.287 0.031 0.000 0.927 26 K CB -0.196 32.321 32.500 0.027 0.000 0.712 26 K HN 0.280 nan 8.250 nan 0.000 0.441 27 K N 0.638 121.085 120.400 0.079 0.000 2.057 27 K HA -0.136 4.232 4.320 0.081 0.000 0.207 27 K C 2.071 178.688 176.600 0.029 0.000 1.049 27 K CA 1.188 57.521 56.287 0.077 0.000 0.931 27 K CB -0.301 32.303 32.500 0.175 0.000 0.714 27 K HN 0.107 nan 8.250 nan 0.000 0.440 28 M N 1.576 121.242 119.600 0.110 0.000 2.229 28 M HA -0.139 4.389 4.480 0.081 0.000 0.264 28 M C 1.977 178.109 176.300 -0.280 0.000 1.063 28 M CA 1.535 56.846 55.300 0.018 0.000 1.114 28 M CB -0.053 32.700 32.600 0.255 0.000 1.387 28 M HN 0.105 nan 8.290 nan 0.000 0.420 29 Q N -0.504 119.104 119.800 -0.319 0.000 2.079 29 Q HA -0.183 4.205 4.340 0.081 0.000 0.200 29 Q C 1.890 177.722 176.000 -0.281 0.000 0.974 29 Q CA 1.770 57.287 55.803 -0.477 0.000 0.840 29 Q CB -0.127 28.475 28.738 -0.226 0.000 0.898 29 Q HN 0.611 nan 8.270 nan 0.000 0.430 30 E N 0.159 120.268 120.200 -0.152 0.000 2.204 30 E HA -0.155 4.243 4.350 0.081 0.000 0.195 30 E C 1.586 178.119 176.600 -0.112 0.000 0.990 30 E CA 0.892 57.229 56.400 -0.105 0.000 0.821 30 E CB -0.020 29.642 29.700 -0.064 0.000 0.750 30 E HN 0.310 nan 8.360 nan 0.000 0.477 31 A N 0.278 123.019 122.820 -0.132 0.000 2.169 31 A HA 0.229 4.598 4.320 0.081 0.000 0.212 31 A C 1.691 179.228 177.584 -0.078 0.000 1.153 31 A CA 0.734 52.709 52.037 -0.103 0.000 0.756 31 A CB -0.253 18.683 19.000 -0.108 0.000 0.813 31 A HN 0.303 nan 8.150 nan 0.000 0.471 32 G N -1.872 106.836 108.800 -0.153 0.000 2.182 32 G HA2 -0.280 3.728 3.960 0.081 0.000 0.248 32 G HA3 -0.280 3.728 3.960 0.081 0.000 0.248 32 G C 0.261 175.245 174.900 0.140 0.000 1.042 32 G CA 0.136 45.203 45.100 -0.056 0.000 0.775 32 G HN 0.941 nan 8.290 nan 0.000 0.501 33 Y N -2.547 117.799 120.300 0.077 0.000 4.236 33 Y HA -0.237 4.362 4.550 0.081 0.000 0.220 33 Y C 1.095 177.077 175.900 0.136 0.000 1.115 33 Y CA 1.095 59.235 58.100 0.067 0.000 1.811 33 Y CB -1.869 36.567 38.460 -0.040 0.000 1.581 33 Y HN 0.668 nan 8.280 nan 0.000 0.643 34 N N 0.666 119.524 118.700 0.263 0.000 2.425 34 N HA 0.206 4.995 4.740 0.081 0.000 0.268 34 N C 0.968 176.553 175.510 0.126 0.000 0.991 34 N CA 0.356 53.566 53.050 0.267 0.000 0.931 34 N CB 1.247 39.894 38.487 0.267 0.000 1.130 34 N HN 0.212 nan 8.380 nan 0.000 0.493 35 T N 0.830 115.442 114.554 0.096 0.000 3.035 35 T HA -0.044 4.354 4.350 0.081 0.000 0.268 35 T C 1.500 176.167 174.700 -0.056 0.000 1.109 35 T CA 0.641 62.718 62.100 -0.038 0.000 1.119 35 T CB -0.425 68.390 68.868 -0.088 0.000 0.900 35 T HN 0.373 nan 8.240 nan 0.000 0.503 36 F N 0.989 120.924 119.950 -0.025 0.000 2.546 36 F HA 0.359 4.934 4.527 0.081 0.000 0.298 36 F C 1.748 177.444 175.800 -0.174 0.000 1.120 36 F CA 0.324 58.292 58.000 -0.053 0.000 1.456 36 F CB -0.154 38.856 39.000 0.017 0.000 1.088 36 F HN 0.168 nan 8.300 nan 0.000 0.572 37 L N -1.017 120.212 121.223 0.010 0.000 2.590 37 L HA 0.131 4.520 4.340 0.081 0.000 0.227 37 L C 0.589 177.399 176.870 -0.099 0.000 1.099 37 L CA -0.146 54.644 54.840 -0.085 0.000 0.872 37 L CB -0.067 41.945 42.059 -0.078 0.000 1.088 37 L HN -0.120 nan 8.230 nan 0.000 0.479 38 L N 0.979 122.123 121.223 -0.132 0.000 2.506 38 L HA -0.018 4.370 4.340 0.081 0.000 0.281 38 L C 0.390 177.184 176.870 -0.127 0.000 1.228 38 L CA 0.057 54.783 54.840 -0.190 0.000 0.850 38 L CB 0.091 41.936 42.059 -0.356 0.000 1.110 38 L HN 0.207 nan 8.230 nan 0.000 0.496 39 N N 0.531 119.172 118.700 -0.098 0.000 2.530 39 N HA 0.003 4.792 4.740 0.081 0.000 0.277 39 N C 0.801 176.288 175.510 -0.038 0.000 1.168 39 N CA -0.033 52.988 53.050 -0.049 0.000 0.979 39 N CB 1.617 40.091 38.487 -0.021 0.000 1.141 39 N HN 0.600 nan 8.380 nan 0.000 0.459 40 S N 1.756 117.450 115.700 -0.010 0.000 2.423 40 S HA -0.140 4.379 4.470 0.081 0.000 0.231 40 S C 1.487 176.108 174.600 0.035 0.000 1.014 40 S CA 1.186 59.392 58.200 0.011 0.000 0.965 40 S CB 0.010 63.225 63.200 0.024 0.000 0.785 40 S HN 0.657 nan 8.310 nan 0.000 0.495 41 K N 0.069 120.488 120.400 0.033 0.000 2.211 41 K HA 0.004 4.372 4.320 0.081 0.000 0.203 41 K C 0.680 177.319 176.600 0.065 0.000 1.050 41 K CA 1.445 57.759 56.287 0.045 0.000 0.945 41 K CB -0.249 32.271 32.500 0.034 0.000 0.732 41 K HN 0.227 nan 8.250 nan 0.000 0.451 42 D N 0.721 121.160 120.400 0.066 0.000 2.328 42 D HA 0.198 4.886 4.640 0.081 0.000 0.221 42 D C -0.029 176.398 176.300 0.212 0.000 1.072 42 D CA 0.252 54.321 54.000 0.115 0.000 0.850 42 D CB 0.199 41.053 40.800 0.090 0.000 0.922 42 D HN 0.250 nan 8.370 nan 0.000 0.516 43 I N 0.507 121.180 120.570 0.172 0.000 2.474 43 I HA 0.086 4.304 4.170 0.081 0.000 0.294 43 I C 0.502 176.777 176.117 0.263 0.000 1.005 43 I CA -0.913 60.530 61.300 0.240 0.000 1.113 43 I CB 2.186 40.250 38.000 0.106 0.000 1.289 43 I HN -0.216 nan 8.210 nan 0.000 0.436 44 Y N 6.969 127.338 120.300 0.116 0.000 2.230 44 Y HA 0.386 4.984 4.550 0.080 0.000 0.294 44 Y C 0.549 176.471 175.900 0.038 0.000 1.120 44 Y CA 0.767 58.908 58.100 0.069 0.000 1.129 44 Y CB 0.389 38.880 38.460 0.051 0.000 1.040 44 Y HN 0.304 nan 8.280 nan 0.000 0.519 45 I N 2.065 122.541 120.570 -0.156 0.000 2.420 45 I HA 0.173 4.391 4.170 0.081 0.000 0.282 45 I C -1.157 174.788 176.117 -0.287 0.000 1.019 45 I CA -0.638 60.374 61.300 -0.480 0.000 1.130 45 I CB 1.170 38.651 38.000 -0.866 0.000 1.262 45 I HN -0.064 nan 8.210 nan 0.000 0.454 46 D N 7.337 127.682 120.400 -0.092 0.000 2.380 46 D HA 0.308 4.996 4.640 0.081 0.000 0.230 46 D C 0.196 176.450 176.300 -0.077 0.000 1.154 46 D CA -0.000 53.974 54.000 -0.042 0.000 0.859 46 D CB 1.101 41.927 40.800 0.044 0.000 1.045 46 D HN 0.430 nan 8.370 nan 0.000 0.495 47 L N 4.400 125.538 121.223 -0.142 0.000 3.017 47 L HA 0.132 4.520 4.340 0.081 0.000 0.255 47 L C 1.734 178.525 176.870 -0.132 0.000 1.247 47 L CA -0.376 54.383 54.840 -0.136 0.000 1.038 47 L CB 0.294 42.240 42.059 -0.188 0.000 1.380 47 L HN 0.292 nan 8.230 nan 0.000 0.548 48 L N -0.176 120.968 121.223 -0.131 0.000 2.042 48 L HA -0.043 4.346 4.340 0.081 0.000 0.210 48 L C 1.031 177.831 176.870 -0.118 0.000 1.076 48 L CA 1.937 56.665 54.840 -0.186 0.000 0.749 48 L CB 0.033 41.941 42.059 -0.253 0.000 0.893 48 L HN 0.407 nan 8.230 nan 0.000 0.432 49 T N -2.703 111.822 114.554 -0.048 0.000 2.840 49 T HA 0.234 4.632 4.350 0.081 0.000 0.317 49 T C -0.521 174.208 174.700 0.049 0.000 1.401 49 T CA -0.152 61.959 62.100 0.018 0.000 1.028 49 T CB 1.057 69.960 68.868 0.058 0.000 1.317 49 T HN 0.330 nan 8.240 nan 0.000 0.495 50 D N 1.162 121.617 120.400 0.092 0.000 2.342 50 D HA 0.158 4.846 4.640 0.081 0.000 0.221 50 D C 0.395 176.745 176.300 0.083 0.000 1.101 50 D CA -0.189 53.873 54.000 0.103 0.000 0.837 50 D CB 0.218 41.110 40.800 0.153 0.000 0.938 50 D HN 0.252 nan 8.370 nan 0.000 0.508 51 S N -0.388 115.359 115.700 0.078 0.000 2.422 51 S HA 0.478 4.996 4.470 0.081 0.000 0.298 51 S C 1.212 175.843 174.600 0.052 0.000 1.118 51 S CA 0.296 58.532 58.200 0.060 0.000 1.083 51 S CB 0.189 63.435 63.200 0.077 0.000 0.971 51 S HN 0.527 nan 8.310 nan 0.000 0.478 52 G N 3.573 112.392 108.800 0.031 0.000 2.162 52 G HA2 -0.244 3.765 3.960 0.081 0.000 0.260 52 G HA3 -0.244 3.765 3.960 0.081 0.000 0.260 52 G C 0.595 175.508 174.900 0.021 0.000 0.976 52 G CA 0.621 45.734 45.100 0.021 0.000 0.655 52 G HN 0.965 nan 8.290 nan 0.000 0.533 53 T N 0.610 115.180 114.554 0.025 0.000 3.215 53 T HA 0.290 4.689 4.350 0.081 0.000 0.271 53 T C 0.824 175.522 174.700 -0.005 0.000 1.012 53 T CA 0.234 62.346 62.100 0.019 0.000 0.899 53 T CB -0.458 68.432 68.868 0.037 0.000 1.089 53 T HN 0.403 nan 8.240 nan 0.000 0.552 54 N N 2.119 120.813 118.700 -0.009 0.000 2.453 54 N HA 0.341 5.130 4.740 0.081 0.000 0.253 54 N C -0.092 175.389 175.510 -0.048 0.000 1.252 54 N CA -0.020 53.013 53.050 -0.029 0.000 0.917 54 N CB 0.961 39.430 38.487 -0.029 0.000 1.117 54 N HN 0.391 nan 8.380 nan 0.000 0.442 55 A N 2.200 124.972 122.820 -0.080 0.000 2.320 55 A HA 0.385 4.753 4.320 0.081 0.000 0.287 55 A C 0.624 178.161 177.584 -0.077 0.000 1.181 55 A CA -0.477 51.519 52.037 -0.069 0.000 0.831 55 A CB 0.110 19.033 19.000 -0.128 0.000 1.102 55 A HN 0.628 nan 8.150 nan 0.000 0.513 56 M N 2.038 121.639 119.600 0.001 0.000 2.197 56 M HA 0.288 4.817 4.480 0.081 0.000 0.305 56 M C 1.063 177.377 176.300 0.023 0.000 1.162 56 M CA -0.277 54.996 55.300 -0.046 0.000 1.099 56 M CB 0.858 33.355 32.600 -0.171 0.000 1.430 56 M HN 0.845 nan 8.290 nan 0.000 0.481 57 S N -0.280 115.406 115.700 -0.023 0.000 2.655 57 S HA 0.107 4.626 4.470 0.081 0.000 0.265 57 S C 0.634 175.329 174.600 0.158 0.000 1.240 57 S CA -0.383 57.827 58.200 0.017 0.000 0.986 57 S CB 0.645 63.826 63.200 -0.033 0.000 0.985 57 S HN 0.782 nan 8.310 nan 0.000 0.562 58 D N 0.526 120.995 120.400 0.115 0.000 2.219 58 D HA -0.148 4.541 4.640 0.081 0.000 0.205 58 D C 1.269 177.642 176.300 0.122 0.000 0.970 58 D CA 1.187 55.267 54.000 0.134 0.000 0.851 58 D CB -0.273 40.568 40.800 0.069 0.000 0.943 58 D HN 0.657 nan 8.370 nan 0.000 0.488 59 K N 0.073 120.516 120.400 0.072 0.000 2.116 59 K HA -0.016 4.352 4.320 0.081 0.000 0.203 59 K C 2.409 179.032 176.600 0.037 0.000 1.052 59 K CA 0.527 56.846 56.287 0.054 0.000 0.952 59 K CB -0.052 32.467 32.500 0.032 0.000 0.729 59 K HN 0.205 nan 8.250 nan 0.000 0.446 60 Q N 0.046 119.843 119.800 -0.004 0.000 2.061 60 Q HA -0.180 4.209 4.340 0.081 0.000 0.204 60 Q C 1.853 177.782 176.000 -0.119 0.000 0.984 60 Q CA 1.717 57.458 55.803 -0.103 0.000 0.846 60 Q CB -0.182 28.445 28.738 -0.186 0.000 0.902 60 Q HN 0.400 nan 8.270 nan 0.000 0.421 61 W N 0.146 121.429 121.300 -0.028 0.000 2.374 61 W HA -0.126 4.536 4.660 0.004 0.000 0.288 61 W C 2.371 178.884 176.519 -0.010 0.000 1.218 61 W CA 0.990 58.323 57.345 -0.021 0.000 1.245 61 W CB -0.069 29.376 29.460 -0.024 0.000 1.126 61 W HN 0.177 nan 8.180 nan 0.000 0.545 62 A N -0.082 122.854 122.820 0.193 0.000 1.968 62 A HA 0.018 4.387 4.320 0.081 0.000 0.217 62 A C 2.207 179.837 177.584 0.077 0.000 1.169 62 A CA 1.634 53.745 52.037 0.122 0.000 0.638 62 A CB -1.300 17.754 19.000 0.090 0.000 0.812 62 A HN 0.292 nan 8.150 nan 0.000 0.446 63 G N -0.957 107.869 108.800 0.043 0.000 2.421 63 G HA2 -0.133 3.875 3.960 0.081 0.000 0.217 63 G HA3 -0.133 3.875 3.960 0.081 0.000 0.217 63 G C 1.437 176.331 174.900 -0.011 0.000 1.143 63 G CA 0.974 46.083 45.100 0.015 0.000 0.784 63 G HN 0.318 nan 8.290 nan 0.000 0.541 64 M N 0.445 120.021 119.600 -0.039 0.000 2.267 64 M HA 0.067 4.595 4.480 0.081 0.000 0.263 64 M C 2.126 178.448 176.300 0.037 0.000 1.063 64 M CA 1.010 56.276 55.300 -0.055 0.000 1.090 64 M CB -0.613 31.905 32.600 -0.137 0.000 1.392 64 M HN 0.211 nan 8.290 nan 0.000 0.422 65 M N -2.200 117.446 119.600 0.078 0.000 2.495 65 M HA 0.086 4.615 4.480 0.081 0.000 0.237 65 M C 1.073 177.401 176.300 0.046 0.000 1.131 65 M CA 0.541 55.886 55.300 0.075 0.000 1.032 65 M CB -0.461 32.195 32.600 0.093 0.000 1.513 65 M HN 0.185 nan 8.290 nan 0.000 0.488 66 M N 0.012 119.633 119.600 0.035 0.000 2.576 66 M HA 0.309 4.837 4.480 0.081 0.000 0.322 66 M C 0.580 176.891 176.300 0.018 0.000 1.184 66 M CA -0.186 55.131 55.300 0.028 0.000 0.967 66 M CB 0.612 33.233 32.600 0.034 0.000 1.372 66 M HN 0.110 nan 8.290 nan 0.000 0.509 67 G N 0.922 109.728 108.800 0.010 0.000 2.299 67 G HA2 0.110 4.118 3.960 0.081 0.000 0.256 67 G HA3 0.110 4.118 3.960 0.081 0.000 0.256 67 G C -0.849 174.050 174.900 -0.002 0.000 1.259 67 G CA -0.193 44.906 45.100 -0.002 0.000 0.943 67 G HN 0.397 nan 8.290 nan 0.000 0.479 68 D N 1.910 122.306 120.400 -0.006 0.000 2.412 68 D HA 0.189 4.878 4.640 0.081 0.000 0.224 68 D C 0.660 176.945 176.300 -0.026 0.000 1.093 68 D CA -0.628 53.365 54.000 -0.012 0.000 0.850 68 D CB 1.020 41.815 40.800 -0.010 0.000 1.046 68 D HN 0.251 nan 8.370 nan 0.000 0.507 69 E N 2.149 122.332 120.200 -0.028 0.000 2.419 69 E HA 0.209 4.608 4.350 0.081 0.000 0.190 69 E C 0.409 176.983 176.600 -0.043 0.000 1.040 69 E CA -0.320 56.052 56.400 -0.047 0.000 0.900 69 E CB 0.215 29.889 29.700 -0.044 0.000 1.054 69 E HN 0.549 nan 8.360 nan 0.000 0.462 70 A N 0.363 123.168 122.820 -0.025 0.000 2.555 70 A HA -0.092 4.276 4.320 0.081 0.000 0.233 70 A C 0.799 178.391 177.584 0.013 0.000 1.060 70 A CA -0.072 51.968 52.037 0.005 0.000 0.759 70 A CB 0.145 19.145 19.000 -0.001 0.000 0.995 70 A HN 0.230 nan 8.150 nan 0.000 0.506 71 Y N 1.116 121.363 120.300 -0.087 0.000 2.224 71 Y HA 0.143 4.741 4.550 0.080 0.000 0.289 71 Y C 1.254 177.169 175.900 0.024 0.000 1.146 71 Y CA 1.755 59.819 58.100 -0.059 0.000 1.182 71 Y CB -0.009 38.439 38.460 -0.019 0.000 0.983 71 Y HN 0.817 nan 8.280 nan 0.000 0.524 72 A N -2.256 120.604 122.820 0.068 0.000 2.486 72 A HA 0.568 4.936 4.320 0.081 0.000 0.300 72 A C 0.642 178.193 177.584 -0.054 0.000 1.048 72 A CA -0.255 51.765 52.037 -0.028 0.000 0.696 72 A CB 0.854 19.880 19.000 0.043 0.000 1.278 72 A HN 0.689 nan 8.150 nan 0.000 0.405 73 G N 0.362 109.079 108.800 -0.140 0.000 2.141 73 G HA2 -0.068 3.940 3.960 0.081 0.000 0.231 73 G HA3 -0.068 3.940 3.960 0.081 0.000 0.231 73 G C 0.593 175.267 174.900 -0.378 0.000 0.984 73 G CA 0.589 45.600 45.100 -0.148 0.000 0.660 73 G HN 1.892 nan 8.290 nan 0.000 0.525 74 S N -0.027 115.467 115.700 -0.343 0.000 2.560 74 S HA 0.328 4.847 4.470 0.081 0.000 0.284 74 S C 1.694 176.058 174.600 -0.394 0.000 1.327 74 S CA 0.444 58.498 58.200 -0.242 0.000 1.055 74 S CB 0.666 63.802 63.200 -0.108 0.000 0.868 74 S HN 0.278 nan 8.310 nan 0.000 0.506 75 E N 3.919 124.024 120.200 -0.159 0.000 2.209 75 E HA -0.167 4.231 4.350 0.081 0.000 0.196 75 E C 1.442 178.064 176.600 0.037 0.000 0.993 75 E CA 1.493 57.884 56.400 -0.016 0.000 0.819 75 E CB -0.359 29.376 29.700 0.057 0.000 0.745 75 E HN 0.790 nan 8.360 nan 0.000 0.477 76 N N 0.028 118.737 118.700 0.015 0.000 2.331 76 N HA -0.100 4.688 4.740 0.081 0.000 0.180 76 N C 1.641 177.167 175.510 0.027 0.000 1.019 76 N CA 0.595 53.670 53.050 0.041 0.000 0.881 76 N CB -0.271 38.225 38.487 0.016 0.000 0.972 76 N HN 0.101 nan 8.380 nan 0.000 0.435 77 F N 0.729 120.609 119.950 -0.116 0.000 2.163 77 F HA -0.092 4.482 4.527 0.079 0.000 0.297 77 F C 1.530 177.354 175.800 0.040 0.000 1.094 77 F CA 1.024 58.976 58.000 -0.080 0.000 1.290 77 F CB -0.155 38.775 39.000 -0.117 0.000 1.017 77 F HN -0.077 nan 8.300 nan 0.000 0.483 78 Y N -0.262 120.041 120.300 0.005 0.000 2.181 78 Y HA -0.191 4.407 4.550 0.081 0.000 0.288 78 Y C 2.757 178.594 175.900 -0.105 0.000 1.146 78 Y CA 1.590 59.641 58.100 -0.082 0.000 1.164 78 Y CB -1.680 36.820 38.460 0.067 0.000 0.982 78 Y HN 0.283 nan 8.280 nan 0.000 0.515 79 H N -0.036 119.032 119.070 -0.004 0.000 2.389 79 H HA -0.090 4.507 4.556 0.069 0.000 0.299 79 H C 2.067 177.300 175.328 -0.159 0.000 1.081 79 H CA 1.237 57.246 56.048 -0.066 0.000 1.345 79 H CB -0.443 29.298 29.762 -0.035 0.000 1.393 79 H HN 0.281 nan 8.280 nan 0.000 0.520 80 L N 0.971 122.040 121.223 -0.258 0.000 1.988 80 L HA -0.077 4.311 4.340 0.081 0.000 0.207 80 L C 2.495 179.097 176.870 -0.447 0.000 1.071 80 L CA 2.421 57.028 54.840 -0.388 0.000 0.744 80 L CB -1.009 40.840 42.059 -0.349 0.000 0.893 80 L HN 0.436 nan 8.230 nan 0.000 0.433 81 E N -0.123 119.736 120.200 -0.569 0.000 2.070 81 E HA -0.341 4.057 4.350 0.081 0.000 0.197 81 E C 2.365 178.768 176.600 -0.328 0.000 1.004 81 E CA 1.916 57.993 56.400 -0.539 0.000 0.805 81 E CB -0.270 29.052 29.700 -0.631 0.000 0.744 81 E HN 0.633 nan 8.360 nan 0.000 0.451 82 R N -0.327 120.045 120.500 -0.213 0.000 2.115 82 R HA -0.055 4.334 4.340 0.081 0.000 0.230 82 R C 2.105 178.331 176.300 -0.124 0.000 1.111 82 R CA 1.771 57.793 56.100 -0.129 0.000 0.976 82 R CB -0.594 29.671 30.300 -0.060 0.000 0.870 82 R HN 0.027 nan 8.270 nan 0.000 0.445 83 T N 0.847 115.318 114.554 -0.138 0.000 2.777 83 T HA -0.034 4.364 4.350 0.081 0.000 0.266 83 T C 1.859 176.410 174.700 -0.247 0.000 1.040 83 T CA 1.486 63.499 62.100 -0.144 0.000 1.141 83 T CB -0.031 68.741 68.868 -0.161 0.000 0.868 83 T HN 0.086 nan 8.240 nan 0.000 0.444 84 V N 1.195 120.862 119.914 -0.411 0.000 2.379 84 V HA -0.145 4.024 4.120 0.081 0.000 0.245 84 V C 2.543 178.450 176.094 -0.311 0.000 1.044 84 V CA 1.459 63.410 62.300 -0.582 0.000 1.036 84 V CB -0.647 30.607 31.823 -0.948 0.000 0.664 84 V HN 0.453 nan 8.190 nan 0.000 0.453 85 Q N -0.019 119.641 119.800 -0.233 0.000 2.061 85 Q HA -0.278 4.111 4.340 0.081 0.000 0.204 85 Q C 2.339 178.297 176.000 -0.069 0.000 0.984 85 Q CA 2.200 57.920 55.803 -0.139 0.000 0.846 85 Q CB -0.178 28.481 28.738 -0.132 0.000 0.902 85 Q HN 0.802 nan 8.270 nan 0.000 0.421 86 E N 0.544 120.713 120.200 -0.052 0.000 2.031 86 E HA -0.209 4.189 4.350 0.081 0.000 0.193 86 E C 1.884 178.554 176.600 0.117 0.000 0.994 86 E CA 1.105 57.517 56.400 0.021 0.000 0.800 86 E CB -0.087 29.613 29.700 0.000 0.000 0.752 86 E HN 0.296 nan 8.360 nan 0.000 0.447 87 L N -0.636 120.646 121.223 0.098 0.000 2.068 87 L HA -0.048 4.340 4.340 0.081 0.000 0.204 87 L C 2.463 179.572 176.870 0.399 0.000 1.076 87 L CA 0.652 55.641 54.840 0.247 0.000 0.753 87 L CB -0.342 41.839 42.059 0.203 0.000 0.910 87 L HN 0.196 nan 8.230 nan 0.000 0.439 88 F N -0.002 119.890 119.950 -0.097 0.000 2.387 88 F HA 0.222 4.800 4.527 0.084 0.000 0.294 88 F C 1.924 177.340 175.800 -0.640 0.000 1.093 88 F CA 0.549 58.366 58.000 -0.305 0.000 1.420 88 F CB -0.838 37.906 39.000 -0.427 0.000 1.086 88 F HN 0.219 nan 8.300 nan 0.000 0.531 89 G N -0.253 108.362 108.800 -0.308 0.000 2.141 89 G HA2 -0.280 3.728 3.960 0.081 0.000 0.242 89 G HA3 -0.280 3.728 3.960 0.081 0.000 0.242 89 G C 0.083 174.678 174.900 -0.509 0.000 0.982 89 G CA -0.362 44.462 45.100 -0.460 0.000 0.662 89 G HN 0.142 nan 8.290 nan 0.000 0.527 90 F N 0.222 120.077 119.950 -0.157 0.000 2.371 90 F HA 0.609 5.184 4.527 0.079 0.000 0.329 90 F C 1.654 177.302 175.800 -0.254 0.000 1.107 90 F CA -0.416 57.475 58.000 -0.183 0.000 1.137 90 F CB 1.055 39.966 39.000 -0.148 0.000 1.214 90 F HN -0.095 nan 8.300 nan 0.000 0.536 91 K N 0.025 120.325 120.400 -0.167 0.000 2.007 91 K HA -0.038 4.330 4.320 0.081 0.000 0.206 91 K C 0.166 176.452 176.600 -0.523 0.000 1.047 91 K CA 1.052 57.073 56.287 -0.443 0.000 0.937 91 K CB -0.045 32.005 32.500 -0.750 0.000 0.718 91 K HN 0.438 nan 8.250 nan 0.000 0.438 92 H N -0.831 118.098 119.070 -0.234 0.000 2.533 92 H HA 0.352 4.956 4.556 0.080 0.000 0.343 92 H C -0.691 174.473 175.328 -0.272 0.000 1.160 92 H CA -0.744 55.001 56.048 -0.505 0.000 1.218 92 H CB 1.709 30.825 29.762 -1.077 0.000 1.566 92 H HN 0.027 nan 8.280 nan 0.000 0.522 93 I N 2.112 122.636 120.570 -0.077 0.000 2.586 93 I HA 0.168 4.386 4.170 0.081 0.000 0.288 93 I C -1.530 174.681 176.117 0.157 0.000 1.147 93 I CA -0.606 60.678 61.300 -0.027 0.000 1.047 93 I CB 1.348 39.206 38.000 -0.236 0.000 1.244 93 I HN 0.192 nan 8.210 nan 0.000 0.429 94 V N 9.523 129.562 119.914 0.208 0.000 2.347 94 V HA 0.454 4.622 4.120 0.081 0.000 0.280 94 V C -2.145 174.056 176.094 0.179 0.000 1.021 94 V CA -1.485 60.956 62.300 0.235 0.000 0.847 94 V CB 1.435 33.369 31.823 0.184 0.000 0.990 94 V HN 0.595 nan 8.190 nan 0.000 0.444 95 P HA 0.323 nan 4.420 nan 0.000 0.275 95 P C -0.333 177.024 177.300 0.095 0.000 1.227 95 P CA 0.104 63.309 63.100 0.175 0.000 0.781 95 P CB 1.161 32.975 31.700 0.191 0.000 0.906 96 T N -2.273 112.324 114.554 0.072 0.000 2.906 96 T HA 0.269 4.667 4.350 0.081 0.000 0.295 96 T C 1.429 176.130 174.700 0.002 0.000 1.075 96 T CA -0.502 61.608 62.100 0.016 0.000 1.005 96 T CB 0.875 69.710 68.868 -0.056 0.000 1.136 96 T HN 0.587 nan 8.240 nan 0.000 0.498 97 H N 0.855 119.935 119.070 0.018 0.000 2.456 97 H HA -0.002 4.602 4.556 0.079 0.000 0.296 97 H C 0.396 175.729 175.328 0.007 0.000 1.079 97 H CA 1.249 57.313 56.048 0.026 0.000 1.322 97 H CB 0.316 30.101 29.762 0.037 0.000 1.388 97 H HN 0.883 nan 8.280 nan 0.000 0.538 98 Q N -2.189 117.180 119.800 -0.717 0.000 2.832 98 Q HA 0.360 4.748 4.340 0.081 0.000 0.322 98 Q C 0.891 176.675 176.000 -0.360 0.000 0.842 98 Q CA -0.361 55.184 55.803 -0.430 0.000 0.780 98 Q CB 0.303 28.857 28.738 -0.308 0.000 1.411 98 Q HN -0.038 nan 8.270 nan 0.000 0.490 99 G N 1.068 109.720 108.800 -0.247 0.000 2.476 99 G HA2 -0.346 3.662 3.960 0.081 0.000 0.218 99 G HA3 -0.346 3.662 3.960 0.081 0.000 0.218 99 G C 1.361 176.166 174.900 -0.159 0.000 1.164 99 G CA 1.372 46.350 45.100 -0.203 0.000 0.768 99 G HN 0.705 nan 8.290 nan 0.000 0.560 100 R N 0.405 120.841 120.500 -0.108 0.000 2.237 100 R HA 0.115 4.503 4.340 0.081 0.000 0.219 100 R C 2.440 178.648 176.300 -0.152 0.000 1.080 100 R CA 1.268 57.350 56.100 -0.030 0.000 0.995 100 R CB -0.642 29.731 30.300 0.122 0.000 0.875 100 R HN 0.261 nan 8.270 nan 0.000 0.462 101 G N 1.031 109.706 108.800 -0.208 0.000 2.403 101 G HA2 -0.122 3.886 3.960 0.081 0.000 0.216 101 G HA3 -0.122 3.886 3.960 0.081 0.000 0.216 101 G C 1.631 176.415 174.900 -0.193 0.000 1.154 101 G CA 0.512 45.513 45.100 -0.165 0.000 0.784 101 G HN 0.432 nan 8.290 nan 0.000 0.538 102 A N 1.196 123.905 122.820 -0.186 0.000 1.877 102 A HA -0.031 4.337 4.320 0.081 0.000 0.216 102 A C 2.134 179.598 177.584 -0.201 0.000 1.186 102 A CA 1.940 53.878 52.037 -0.165 0.000 0.620 102 A CB -0.415 18.494 19.000 -0.152 0.000 0.822 102 A HN 0.438 nan 8.150 nan 0.000 0.443 103 E N -0.445 119.633 120.200 -0.203 0.000 2.051 103 E HA -0.245 4.153 4.350 0.081 0.000 0.192 103 E C 2.063 178.444 176.600 -0.365 0.000 0.991 103 E CA 1.185 57.474 56.400 -0.184 0.000 0.799 103 E CB -0.284 29.404 29.700 -0.020 0.000 0.748 103 E HN 0.654 nan 8.360 nan 0.000 0.449 104 N N 1.181 119.409 118.700 -0.786 0.000 2.060 104 N HA -0.207 4.582 4.740 0.081 0.000 0.195 104 N C 1.718 176.996 175.510 -0.387 0.000 1.028 104 N CA 1.432 53.987 53.050 -0.825 0.000 0.861 104 N CB -0.269 37.736 38.487 -0.804 0.000 1.029 104 N HN 0.105 nan 8.380 nan 0.000 0.428 105 L N -0.563 120.476 121.223 -0.306 0.000 2.056 105 L HA -0.119 4.269 4.340 0.081 0.000 0.207 105 L C 2.323 179.095 176.870 -0.162 0.000 1.078 105 L CA 0.707 55.433 54.840 -0.189 0.000 0.749 105 L CB -0.587 41.390 42.059 -0.136 0.000 0.901 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 L N -0.619 120.481 121.223 -0.204 0.000 2.046 106 L HA -0.145 4.243 4.340 0.081 0.000 0.208 106 L C 2.495 179.284 176.870 -0.134 0.000 1.077 106 L CA 1.784 56.463 54.840 -0.269 0.000 0.747 106 L CB -0.526 41.289 42.059 -0.407 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 S N -0.823 114.862 115.700 -0.024 0.000 2.423 107 S HA -0.132 4.386 4.470 0.081 0.000 0.231 107 S C 1.802 176.443 174.600 0.068 0.000 1.014 107 S CA 1.009 59.273 58.200 0.106 0.000 0.965 107 S CB -0.195 63.092 63.200 0.145 0.000 0.785 107 S HN 0.592 nan 8.310 nan 0.000 0.495 108 Q N 0.340 120.143 119.800 0.004 0.000 2.187 108 Q HA 0.138 4.526 4.340 0.081 0.000 0.199 108 Q C 1.717 177.736 176.000 0.032 0.000 0.957 108 Q CA 0.741 56.556 55.803 0.019 0.000 0.857 108 Q CB -0.162 28.578 28.738 0.002 0.000 0.929 108 Q HN 0.497 nan 8.270 nan 0.000 0.453 109 L N -0.922 120.307 121.223 0.010 0.000 2.509 109 L HA 0.140 4.528 4.340 0.081 0.000 0.222 109 L C 1.657 178.568 176.870 0.069 0.000 1.123 109 L CA 0.360 55.213 54.840 0.021 0.000 0.856 109 L CB 0.116 42.162 42.059 -0.022 0.000 0.985 109 L HN 0.055 nan 8.230 nan 0.000 0.456 110 A N -0.667 122.223 122.820 0.117 0.000 2.551 110 A HA 0.443 4.811 4.320 0.081 0.000 0.252 110 A C 0.455 178.230 177.584 0.318 0.000 1.199 110 A CA -0.151 52.031 52.037 0.243 0.000 0.972 110 A CB 0.442 19.581 19.000 0.231 0.000 1.153 110 A HN 0.170 nan 8.150 nan 0.000 0.559 111 I N 1.144 121.842 120.570 0.214 0.000 2.436 111 I HA 0.268 4.487 4.170 0.081 0.000 0.289 111 I C -0.681 175.486 176.117 0.083 0.000 1.010 111 I CA -0.493 60.895 61.300 0.147 0.000 1.098 111 I CB 2.178 40.247 38.000 0.116 0.000 1.266 111 I HN 0.037 nan 8.210 nan 0.000 0.434 112 K N 7.235 127.671 120.400 0.060 0.000 2.172 112 K HA 0.412 4.780 4.320 0.081 0.000 0.276 112 K C -2.461 174.137 176.600 -0.004 0.000 1.013 112 K CA -1.735 54.571 56.287 0.031 0.000 0.913 112 K CB 0.430 32.949 32.500 0.031 0.000 1.055 112 K HN 0.196 nan 8.250 nan 0.000 0.461 113 P HA -0.136 nan 4.420 nan 0.000 0.263 113 P C 0.740 177.999 177.300 -0.068 0.000 1.175 113 P CA 0.953 64.029 63.100 -0.041 0.000 0.761 113 P CB 0.381 32.062 31.700 -0.031 0.000 0.794 114 G N 1.215 109.945 108.800 -0.116 0.000 2.199 114 G HA2 -0.262 3.746 3.960 0.081 0.000 0.254 114 G HA3 -0.262 3.746 3.960 0.081 0.000 0.254 114 G C 0.252 174.990 174.900 -0.271 0.000 0.982 114 G CA -0.118 44.874 45.100 -0.181 0.000 0.632 114 G HN 0.593 nan 8.290 nan 0.000 0.529 115 Q N -0.885 118.802 119.800 -0.188 0.000 2.396 115 Q HA 0.569 4.958 4.340 0.081 0.000 0.221 115 Q C -0.463 175.373 176.000 -0.274 0.000 1.025 115 Q CA -0.467 55.241 55.803 -0.159 0.000 0.946 115 Q CB 0.538 29.258 28.738 -0.030 0.000 1.224 115 Q HN 0.395 nan 8.270 nan 0.000 0.539 116 Y N -0.359 119.913 120.300 -0.046 0.000 2.342 116 Y HA 0.395 4.993 4.550 0.081 0.000 0.334 116 Y C -0.270 175.566 175.900 -0.107 0.000 1.067 116 Y CA -0.645 57.413 58.100 -0.070 0.000 1.128 116 Y CB 1.341 39.754 38.460 -0.079 0.000 1.200 116 Y HN 0.212 nan 8.280 nan 0.000 0.464 117 V N 3.321 123.252 119.914 0.029 0.000 2.444 117 V HA 0.761 4.930 4.120 0.081 0.000 0.294 117 V C -0.563 175.531 176.094 -0.001 0.000 1.022 117 V CA -0.758 61.489 62.300 -0.089 0.000 0.850 117 V CB 1.311 32.966 31.823 -0.280 0.000 0.992 117 V HN 0.854 nan 8.190 nan 0.000 0.426 118 A N 3.937 126.744 122.820 -0.021 0.000 2.331 118 A HA 0.983 5.352 4.320 0.081 0.000 0.320 118 A C 0.123 177.754 177.584 0.078 0.000 1.138 118 A CA 0.081 52.077 52.037 -0.069 0.000 0.790 118 A CB 1.642 20.589 19.000 -0.089 0.000 1.206 118 A HN 1.074 nan 8.150 nan 0.000 0.470 119 G N 0.703 109.578 108.800 0.125 0.000 2.921 119 G HA2 0.516 4.524 3.960 0.081 0.000 0.291 119 G HA3 0.516 4.524 3.960 0.081 0.000 0.291 119 G C -1.166 173.854 174.900 0.200 0.000 1.370 119 G CA -0.747 44.499 45.100 0.244 0.000 0.847 119 G HN 0.844 nan 8.290 nan 0.000 0.532 120 N N 0.626 119.437 118.700 0.185 0.000 2.767 120 N HA 0.328 5.116 4.740 0.081 0.000 0.238 120 N C 0.575 176.179 175.510 0.157 0.000 1.083 120 N CA -0.195 52.931 53.050 0.127 0.000 0.964 120 N CB 0.137 38.652 38.487 0.048 0.000 1.252 120 N HN 0.763 nan 8.380 nan 0.000 0.512 121 M N -0.245 119.507 119.600 0.254 0.000 7.319 121 M HA -0.291 4.237 4.480 0.081 0.000 0.157 121 M C -1.010 175.462 176.300 0.288 0.000 0.480 121 M CA 0.667 56.112 55.300 0.242 0.000 1.311 121 M CB -0.878 31.694 32.600 -0.047 0.000 0.421 121 M HN 0.627 nan 8.290 nan 0.000 0.190 122 Y N -0.504 119.867 120.300 0.117 0.000 2.686 122 Y HA 0.942 5.540 4.550 0.081 0.000 0.330 122 Y C -1.049 174.895 175.900 0.074 0.000 1.082 122 Y CA -1.532 56.542 58.100 -0.043 0.000 1.158 122 Y CB 0.980 39.145 38.460 -0.492 0.000 1.333 122 Y HN 0.518 nan 8.280 nan 0.000 0.519 123 F N 0.280 120.254 119.950 0.040 0.000 2.563 123 F HA 0.457 5.032 4.527 0.082 0.000 0.316 123 F C 1.006 176.924 175.800 0.197 0.000 1.076 123 F CA -0.593 57.427 58.000 0.033 0.000 0.921 123 F CB 2.379 41.392 39.000 0.021 0.000 1.209 123 F HN 0.746 nan 8.300 nan 0.000 0.462 124 T N 1.118 115.376 114.554 -0.494 0.000 2.570 124 T HA -0.256 4.143 4.350 0.081 0.000 0.266 124 T C 2.004 176.683 174.700 -0.035 0.000 1.071 124 T CA 2.993 64.955 62.100 -0.231 0.000 1.172 124 T CB -0.655 67.992 68.868 -0.368 0.000 0.864 124 T HN 0.863 nan 8.240 nan 0.000 0.421 125 T N 1.183 115.764 114.554 0.045 0.000 2.665 125 T HA -0.208 4.190 4.350 0.081 0.000 0.268 125 T C 2.069 176.958 174.700 0.315 0.000 1.035 125 T CA 2.140 64.373 62.100 0.222 0.000 1.151 125 T CB -1.482 67.617 68.868 0.385 0.000 0.862 125 T HN 0.480 nan 8.240 nan 0.000 0.438 126 T N 1.665 116.452 114.554 0.387 0.000 2.684 126 T HA -0.128 4.270 4.350 0.081 0.000 0.267 126 T C 2.035 176.847 174.700 0.187 0.000 1.036 126 T CA 1.595 63.877 62.100 0.304 0.000 1.148 126 T CB -0.386 68.661 68.868 0.298 0.000 0.863 126 T HN 0.509 nan 8.240 nan 0.000 0.436 127 R N -0.104 120.439 120.500 0.070 0.000 2.075 127 R HA -0.103 4.286 4.340 0.081 0.000 0.232 127 R C 2.301 178.559 176.300 -0.070 0.000 1.126 127 R CA 1.074 57.093 56.100 -0.136 0.000 0.963 127 R CB -0.679 29.393 30.300 -0.379 0.000 0.858 127 R HN 0.481 nan 8.270 nan 0.000 0.435 128 Y N 0.707 120.917 120.300 -0.151 0.000 2.053 128 Y HA -0.335 4.264 4.550 0.081 0.000 0.277 128 Y C 2.207 177.983 175.900 -0.208 0.000 1.159 128 Y CA 2.300 60.272 58.100 -0.214 0.000 1.125 128 Y CB -0.424 37.857 38.460 -0.298 0.000 0.969 128 Y HN 0.232 nan 8.280 nan 0.000 0.492 129 H N 0.014 119.211 119.070 0.213 0.000 2.387 129 H HA -0.162 4.443 4.556 0.081 0.000 0.299 129 H C 2.189 177.525 175.328 0.014 0.000 1.090 129 H CA 1.900 58.018 56.048 0.117 0.000 1.332 129 H CB -0.287 29.552 29.762 0.128 0.000 1.386 129 H HN 0.563 nan 8.280 nan 0.000 0.516 130 Q N 0.564 120.443 119.800 0.131 0.000 2.030 130 Q HA -0.153 4.235 4.340 0.081 0.000 0.204 130 Q C 2.291 178.278 176.000 -0.021 0.000 0.986 130 Q CA 1.654 57.502 55.803 0.074 0.000 0.843 130 Q CB 0.050 28.834 28.738 0.076 0.000 0.904 130 Q HN 0.562 nan 8.270 nan 0.000 0.420 131 E N 0.298 120.440 120.200 -0.096 0.000 2.072 131 E HA -0.203 4.196 4.350 0.081 0.000 0.191 131 E C 1.889 178.365 176.600 -0.208 0.000 0.985 131 E CA 1.010 57.323 56.400 -0.146 0.000 0.801 131 E CB -0.011 29.580 29.700 -0.182 0.000 0.750 131 E HN 0.091 nan 8.360 nan 0.000 0.452 132 K N 1.324 121.514 120.400 -0.350 0.000 2.218 132 K HA -0.131 4.238 4.320 0.081 0.000 0.205 132 K C 1.181 177.694 176.600 -0.145 0.000 1.046 132 K CA 1.327 57.406 56.287 -0.347 0.000 0.933 132 K CB 0.053 32.206 32.500 -0.578 0.000 0.728 132 K HN 0.003 nan 8.250 nan 0.000 0.454 133 N N -0.618 118.037 118.700 -0.075 0.000 2.276 133 N HA 0.092 4.880 4.740 0.081 0.000 0.212 133 N C 0.241 175.732 175.510 -0.031 0.000 1.127 133 N CA 0.783 53.819 53.050 -0.023 0.000 0.834 133 N CB 1.194 39.697 38.487 0.026 0.000 1.014 133 N HN 0.486 nan 8.380 nan 0.000 0.491 134 G N 0.162 108.925 108.800 -0.061 0.000 2.184 134 G HA2 -0.209 3.800 3.960 0.081 0.000 0.206 134 G HA3 -0.209 3.800 3.960 0.081 0.000 0.206 134 G C 0.179 175.024 174.900 -0.091 0.000 0.995 134 G CA -0.015 45.044 45.100 -0.069 0.000 0.651 134 G HN 0.523 nan 8.290 nan 0.000 0.511 135 A N -0.052 122.721 122.820 -0.078 0.000 2.340 135 A HA 0.746 5.114 4.320 0.081 0.000 0.268 135 A C 0.383 177.914 177.584 -0.089 0.000 1.100 135 A CA 0.155 52.138 52.037 -0.091 0.000 0.803 135 A CB 1.149 20.121 19.000 -0.047 0.000 1.043 135 A HN 1.162 nan 8.150 nan 0.000 0.488 136 V N 2.352 122.177 119.914 -0.149 0.000 2.394 136 V HA 0.324 4.492 4.120 0.081 0.000 0.282 136 V C -0.351 175.800 176.094 0.094 0.000 1.031 136 V CA -0.329 61.927 62.300 -0.074 0.000 0.881 136 V CB 0.824 32.519 31.823 -0.213 0.000 0.982 136 V HN 0.734 nan 8.190 nan 0.000 0.451 137 F N 6.095 126.044 119.950 -0.001 0.000 2.410 137 F HA 0.660 5.235 4.527 0.081 0.000 0.348 137 F C -0.205 175.634 175.800 0.066 0.000 1.106 137 F CA -0.435 57.578 58.000 0.021 0.000 1.163 137 F CB 1.208 40.189 39.000 -0.031 0.000 1.129 137 F HN 0.267 nan 8.300 nan 0.000 0.516 138 V N 5.518 124.801 119.914 -1.052 0.000 2.443 138 V HA 0.202 4.371 4.120 0.081 0.000 0.293 138 V C -0.871 174.668 176.094 -0.925 0.000 1.021 138 V CA -0.970 60.882 62.300 -0.747 0.000 0.848 138 V CB 1.422 33.048 31.823 -0.329 0.000 0.998 138 V HN 0.656 nan 8.190 nan 0.000 0.424 139 D N 4.920 124.962 120.400 -0.597 0.000 2.336 139 D HA 0.270 4.959 4.640 0.081 0.000 0.249 139 D C 0.596 176.852 176.300 -0.074 0.000 1.213 139 D CA -0.263 53.621 54.000 -0.195 0.000 0.870 139 D CB 1.043 41.931 40.800 0.146 0.000 1.076 139 D HN 0.659 nan 8.370 nan 0.000 0.483 140 I N 2.061 122.611 120.570 -0.033 0.000 3.736 140 I HA 0.308 4.526 4.170 0.081 0.000 0.338 140 I C 0.031 176.168 176.117 0.035 0.000 1.558 140 I CA -0.749 60.543 61.300 -0.013 0.000 1.147 140 I CB 0.634 38.610 38.000 -0.040 0.000 1.275 140 I HN 0.023 nan 8.210 nan 0.000 0.454 141 V N 3.341 123.308 119.914 0.087 0.000 3.051 141 V HA 0.229 4.398 4.120 0.081 0.000 0.306 141 V C 0.992 177.134 176.094 0.081 0.000 1.083 141 V CA -0.336 62.011 62.300 0.079 0.000 1.104 141 V CB 0.957 32.824 31.823 0.072 0.000 1.027 141 V HN 0.752 nan 8.190 nan 0.000 0.483 142 R N 3.410 123.939 120.500 0.050 0.000 2.784 142 R HA 0.088 4.477 4.340 0.081 0.000 0.266 142 R C 0.349 176.706 176.300 0.094 0.000 1.044 142 R CA -0.200 55.929 56.100 0.049 0.000 1.151 142 R CB 0.119 30.435 30.300 0.027 0.000 1.037 142 R HN 0.685 nan 8.270 nan 0.000 0.478 143 D N 1.727 122.173 120.400 0.077 0.000 2.178 143 D HA -0.131 4.557 4.640 0.081 0.000 0.201 143 D C 1.254 177.615 176.300 0.102 0.000 0.980 143 D CA 1.546 55.603 54.000 0.095 0.000 0.842 143 D CB 0.071 40.894 40.800 0.038 0.000 0.948 143 D HN 0.590 nan 8.370 nan 0.000 0.472 144 E N 0.801 121.034 120.200 0.055 0.000 2.268 144 E HA -0.039 4.360 4.350 0.081 0.000 0.195 144 E C 1.910 178.514 176.600 0.007 0.000 0.995 144 E CA 0.717 57.134 56.400 0.028 0.000 0.836 144 E CB -0.259 29.446 29.700 0.009 0.000 0.763 144 E HN 0.221 nan 8.360 nan 0.000 0.491 145 A N 0.443 123.257 122.820 -0.010 0.000 2.066 145 A HA -0.134 4.234 4.320 0.081 0.000 0.218 145 A C 1.430 178.905 177.584 -0.181 0.000 1.157 145 A CA 0.879 52.850 52.037 -0.109 0.000 0.670 145 A CB -0.475 18.431 19.000 -0.158 0.000 0.804 145 A HN 0.291 nan 8.150 nan 0.000 0.453 146 H N -0.609 118.443 119.070 -0.029 0.000 2.551 146 H HA -0.002 4.603 4.556 0.081 0.000 0.266 146 H C -0.221 175.089 175.328 -0.030 0.000 0.977 146 H CA 0.541 56.573 56.048 -0.027 0.000 1.163 146 H CB 0.240 29.998 29.762 -0.005 0.000 1.381 146 H HN 0.403 nan 8.280 nan 0.000 0.581 147 D N 0.900 121.330 120.400 0.051 0.000 2.393 147 D HA 0.163 4.852 4.640 0.081 0.000 0.232 147 D C 1.000 177.286 176.300 -0.023 0.000 1.192 147 D CA -0.125 53.886 54.000 0.017 0.000 0.882 147 D CB 0.981 41.789 40.800 0.014 0.000 1.038 147 D HN 0.174 nan 8.370 nan 0.000 0.499 148 A N 2.948 125.751 122.820 -0.029 0.000 2.067 148 A HA 0.004 4.372 4.320 0.081 0.000 0.219 148 A C 1.832 179.391 177.584 -0.042 0.000 1.158 148 A CA 1.371 53.374 52.037 -0.056 0.000 0.661 148 A CB 0.063 19.032 19.000 -0.052 0.000 0.801 148 A HN 0.581 nan 8.150 nan 0.000 0.452 149 G N -1.469 107.317 108.800 -0.023 0.000 2.833 149 G HA2 0.336 4.345 3.960 0.081 0.000 0.210 149 G HA3 0.336 4.345 3.960 0.081 0.000 0.210 149 G C 0.355 175.242 174.900 -0.022 0.000 1.139 149 G CA -0.148 44.941 45.100 -0.018 0.000 0.771 149 G HN 0.354 nan 8.290 nan 0.000 0.535 150 L N 1.998 123.207 121.223 -0.023 0.000 2.530 150 L HA 0.202 4.591 4.340 0.081 0.000 0.273 150 L C 0.390 177.239 176.870 -0.035 0.000 1.141 150 L CA -0.246 54.581 54.840 -0.023 0.000 0.905 150 L CB 0.065 42.114 42.059 -0.017 0.000 1.202 150 L HN 0.166 nan 8.230 nan 0.000 0.473 151 N N 6.583 125.264 118.700 -0.032 0.000 2.868 151 N HA 0.268 5.057 4.740 0.081 0.000 0.252 151 N C -0.671 174.813 175.510 -0.044 0.000 1.130 151 N CA -0.386 52.639 53.050 -0.041 0.000 1.026 151 N CB 0.104 38.573 38.487 -0.030 0.000 1.335 151 N HN 0.654 nan 8.380 nan 0.000 0.516 152 I N -0.855 119.681 120.570 -0.056 0.000 2.797 152 I HA 0.737 4.956 4.170 0.081 0.000 0.307 152 I C -0.079 175.975 176.117 -0.104 0.000 1.033 152 I CA -1.273 59.996 61.300 -0.052 0.000 1.071 152 I CB 1.837 39.822 38.000 -0.025 0.000 1.255 152 I HN 0.064 nan 8.210 nan 0.000 0.445 153 A N 3.063 125.813 122.820 -0.116 0.000 2.304 153 A HA 0.658 5.027 4.320 0.081 0.000 0.271 153 A C -0.294 177.176 177.584 -0.190 0.000 1.091 153 A CA -0.343 51.520 52.037 -0.290 0.000 0.812 153 A CB -0.297 18.511 19.000 -0.320 0.000 1.056 153 A HN 0.832 nan 8.150 nan 0.000 0.489 154 F N -0.640 119.245 119.950 -0.107 0.000 2.969 154 F HA -0.195 4.380 4.527 0.080 0.000 0.273 154 F C 1.230 176.969 175.800 -0.102 0.000 0.986 154 F CA 1.127 59.060 58.000 -0.111 0.000 0.926 154 F CB -1.711 37.242 39.000 -0.078 0.000 0.887 154 F HN 0.808 nan 8.300 nan 0.000 0.816 155 K N 0.194 120.565 120.400 -0.049 0.000 2.365 155 K HA 0.026 4.394 4.320 0.081 0.000 0.199 155 K C 2.151 178.721 176.600 -0.050 0.000 1.045 155 K CA 0.887 57.140 56.287 -0.057 0.000 0.962 155 K CB -0.267 32.166 32.500 -0.112 0.000 0.759 155 K HN 0.605 nan 8.250 nan 0.000 0.469 156 G N 0.474 109.253 108.800 -0.036 0.000 2.650 156 G HA2 -0.107 3.902 3.960 0.081 0.000 0.214 156 G HA3 -0.107 3.902 3.960 0.081 0.000 0.214 156 G C 0.001 174.890 174.900 -0.019 0.000 1.136 156 G CA -0.101 44.975 45.100 -0.039 0.000 0.789 156 G HN 0.186 nan 8.290 nan 0.000 0.536 157 D N 0.224 120.627 120.400 0.005 0.000 2.449 157 D HA 0.116 4.804 4.640 0.081 0.000 0.236 157 D C 0.538 176.832 176.300 -0.011 0.000 1.149 157 D CA 0.056 54.048 54.000 -0.013 0.000 0.878 157 D CB 1.269 42.067 40.800 -0.004 0.000 1.198 157 D HN 0.014 nan 8.370 nan 0.000 0.446 158 I N 1.698 122.257 120.570 -0.018 0.000 2.575 158 I HA -0.063 4.155 4.170 0.081 0.000 0.285 158 I C 0.841 176.955 176.117 -0.006 0.000 1.085 158 I CA 0.000 61.298 61.300 -0.004 0.000 1.403 158 I CB 0.563 38.561 38.000 -0.004 0.000 1.409 158 I HN 0.160 nan 8.210 nan 0.000 0.557 159 D N 5.753 126.154 120.400 0.002 0.000 2.339 159 D HA 0.108 4.797 4.640 0.081 0.000 0.256 159 D C 0.822 177.116 176.300 -0.011 0.000 1.214 159 D CA 0.132 54.130 54.000 -0.004 0.000 0.877 159 D CB 1.001 41.802 40.800 0.001 0.000 1.111 159 D HN 0.367 nan 8.370 nan 0.000 0.478 160 L N 3.837 125.052 121.223 -0.013 0.000 2.141 160 L HA -0.094 4.295 4.340 0.081 0.000 0.209 160 L C 2.432 179.294 176.870 -0.015 0.000 1.094 160 L CA 0.877 55.709 54.840 -0.013 0.000 0.763 160 L CB -0.139 41.913 42.059 -0.013 0.000 0.908 160 L HN 0.392 nan 8.230 nan 0.000 0.437 161 K N 0.253 120.643 120.400 -0.016 0.000 2.063 161 K HA -0.210 4.159 4.320 0.081 0.000 0.208 161 K C 2.055 178.636 176.600 -0.031 0.000 1.048 161 K CA 1.508 57.783 56.287 -0.020 0.000 0.928 161 K CB 0.045 32.535 32.500 -0.017 0.000 0.713 161 K HN 0.288 nan 8.250 nan 0.000 0.442 162 K N 0.255 120.635 120.400 -0.033 0.000 2.155 162 K HA -0.120 4.249 4.320 0.081 0.000 0.203 162 K C 1.985 178.547 176.600 -0.063 0.000 1.052 162 K CA 0.656 56.913 56.287 -0.050 0.000 0.948 162 K CB -0.091 32.380 32.500 -0.048 0.000 0.728 162 K HN 0.063 nan 8.250 nan 0.000 0.448 163 L N 1.747 122.943 121.223 -0.045 0.000 2.093 163 L HA -0.138 4.250 4.340 0.081 0.000 0.208 163 L C 2.392 179.227 176.870 -0.059 0.000 1.085 163 L CA 1.762 56.573 54.840 -0.047 0.000 0.755 163 L CB -0.534 41.513 42.059 -0.020 0.000 0.904 163 L HN 0.057 nan 8.230 nan 0.000 0.435 164 Q N 0.588 120.361 119.800 -0.044 0.000 2.050 164 Q HA -0.235 4.154 4.340 0.081 0.000 0.202 164 Q C 2.184 178.136 176.000 -0.079 0.000 0.980 164 Q CA 2.507 58.282 55.803 -0.047 0.000 0.840 164 Q CB -0.280 28.447 28.738 -0.018 0.000 0.898 164 Q HN 0.710 nan 8.270 nan 0.000 0.424 165 K N -0.445 119.909 120.400 -0.076 0.000 2.057 165 K HA -0.178 4.190 4.320 0.081 0.000 0.207 165 K C 2.006 178.529 176.600 -0.129 0.000 1.049 165 K CA 1.495 57.728 56.287 -0.090 0.000 0.931 165 K CB -0.679 31.773 32.500 -0.079 0.000 0.714 165 K HN 0.241 nan 8.250 nan 0.000 0.440 166 L N 1.921 123.054 121.223 -0.150 0.000 2.012 166 L HA -0.126 4.263 4.340 0.081 0.000 0.210 166 L C 2.282 179.029 176.870 -0.206 0.000 1.073 166 L CA 1.501 56.216 54.840 -0.208 0.000 0.748 166 L CB -0.281 41.652 42.059 -0.210 0.000 0.891 166 L HN 0.245 nan 8.230 nan 0.000 0.431 167 I N -0.516 119.938 120.570 -0.195 0.000 2.127 167 I HA -0.316 3.903 4.170 0.081 0.000 0.241 167 I C 2.142 178.133 176.117 -0.209 0.000 1.075 167 I CA 1.464 62.611 61.300 -0.255 0.000 1.334 167 I CB -0.703 37.045 38.000 -0.420 0.000 1.040 167 I HN 0.288 nan 8.210 nan 0.000 0.405 168 D N 1.044 121.347 120.400 -0.161 0.000 2.182 168 D HA -0.220 4.468 4.640 0.081 0.000 0.193 168 D C 2.080 178.322 176.300 -0.097 0.000 0.999 168 D CA 1.612 55.550 54.000 -0.104 0.000 0.850 168 D CB -0.580 40.175 40.800 -0.074 0.000 0.994 168 D HN 0.414 nan 8.370 nan 0.000 0.450 169 E N 0.215 120.349 120.200 -0.110 0.000 2.070 169 E HA -0.180 4.218 4.350 0.081 0.000 0.197 169 E C 1.890 178.422 176.600 -0.113 0.000 1.004 169 E CA 0.976 57.311 56.400 -0.108 0.000 0.805 169 E CB 0.005 29.625 29.700 -0.135 0.000 0.744 169 E HN 0.214 nan 8.360 nan 0.000 0.451 170 K N -0.586 119.718 120.400 -0.160 0.000 2.334 170 K HA 0.164 4.532 4.320 0.081 0.000 0.195 170 K C 0.787 177.358 176.600 -0.048 0.000 1.045 170 K CA 0.721 56.931 56.287 -0.129 0.000 1.004 170 K CB 1.019 33.328 32.500 -0.319 0.000 0.837 170 K HN 0.208 nan 8.250 nan 0.000 0.510 171 G N 0.787 109.539 108.800 -0.079 0.000 2.777 171 G HA2 -0.103 3.905 3.960 0.081 0.000 0.686 171 G HA3 -0.103 3.905 3.960 0.081 0.000 0.686 171 G C 0.645 175.519 174.900 -0.045 0.000 1.177 171 G CA -0.238 44.831 45.100 -0.053 0.000 0.775 171 G HN 0.186 nan 8.290 nan 0.000 0.613 172 A N 1.173 123.957 122.820 -0.060 0.000 2.015 172 A HA 0.064 4.432 4.320 0.081 0.000 0.219 172 A C 2.246 179.854 177.584 0.040 0.000 1.163 172 A CA 2.037 54.061 52.037 -0.022 0.000 0.646 172 A CB -0.309 18.692 19.000 0.001 0.000 0.806 172 A HN 1.317 nan 8.150 nan 0.000 0.448 173 E N 0.639 120.867 120.200 0.048 0.000 2.153 173 E HA -0.203 4.196 4.350 0.081 0.000 0.194 173 E C 0.517 177.157 176.600 0.066 0.000 0.988 173 E CA 1.337 57.772 56.400 0.058 0.000 0.811 173 E CB -0.655 29.076 29.700 0.051 0.000 0.746 173 E HN 0.637 nan 8.360 nan 0.000 0.466 174 N N 0.681 119.427 118.700 0.075 0.000 2.322 174 N HA 0.169 4.957 4.740 0.081 0.000 0.194 174 N C 0.076 175.680 175.510 0.157 0.000 1.126 174 N CA 0.146 53.264 53.050 0.112 0.000 0.845 174 N CB 0.687 39.263 38.487 0.148 0.000 0.976 174 N HN 0.243 nan 8.380 nan 0.000 0.475 175 I N 1.127 121.763 120.570 0.110 0.000 2.297 175 I HA 0.165 4.383 4.170 0.081 0.000 0.291 175 I C 1.328 177.500 176.117 0.091 0.000 1.033 175 I CA -0.465 60.896 61.300 0.101 0.000 1.253 175 I CB 1.577 39.608 38.000 0.053 0.000 1.396 175 I HN -0.052 nan 8.210 nan 0.000 0.476 176 A N 7.450 130.308 122.820 0.063 0.000 1.845 176 A HA -0.062 4.306 4.320 0.081 0.000 0.215 176 A C 0.408 178.137 177.584 0.241 0.000 1.195 176 A CA 1.683 53.783 52.037 0.104 0.000 0.616 176 A CB -0.125 18.881 19.000 0.010 0.000 0.832 176 A HN 0.776 nan 8.150 nan 0.000 0.443 177 Y N -4.545 115.850 120.300 0.159 0.000 2.732 177 Y HA 0.610 5.209 4.550 0.081 0.000 0.342 177 Y C -1.170 174.823 175.900 0.155 0.000 1.203 177 Y CA -2.143 56.043 58.100 0.143 0.000 1.092 177 Y CB 0.360 38.952 38.460 0.221 0.000 1.345 177 Y HN -0.034 nan 8.280 nan 0.000 0.458 178 I N 2.237 123.012 120.570 0.341 0.000 2.342 178 I HA 0.206 4.424 4.170 0.081 0.000 0.291 178 I C -0.247 176.135 176.117 0.441 0.000 1.010 178 I CA -0.678 60.784 61.300 0.270 0.000 1.308 178 I CB 0.920 39.027 38.000 0.178 0.000 1.400 178 I HN 0.867 nan 8.210 nan 0.000 0.488 179 C N 8.405 127.942 119.300 0.394 0.000 2.176 179 C HA 0.429 4.937 4.460 0.081 0.000 0.329 179 C C 0.174 175.341 174.990 0.295 0.000 1.113 179 C CA -0.628 58.663 59.018 0.456 0.000 1.562 179 C CB -0.985 27.053 27.740 0.496 0.000 2.040 179 C HN 0.677 nan 8.230 nan 0.000 0.460 180 L N 5.937 127.313 121.223 0.255 0.000 2.260 180 L HA 0.624 5.012 4.340 0.081 0.000 0.289 180 L C 0.423 177.250 176.870 -0.070 0.000 1.057 180 L CA -0.019 54.849 54.840 0.047 0.000 0.811 180 L CB 1.020 43.043 42.059 -0.060 0.000 1.184 180 L HN 0.761 nan 8.230 nan 0.000 0.429 181 A N 5.378 128.165 122.820 -0.055 0.000 2.290 181 A HA 0.646 5.014 4.320 0.081 0.000 0.310 181 A C -0.737 176.762 177.584 -0.141 0.000 1.202 181 A CA -0.492 51.506 52.037 -0.064 0.000 0.837 181 A CB 1.145 20.144 19.000 -0.001 0.000 1.139 181 A HN 0.599 nan 8.150 nan 0.000 0.509 182 V N 1.446 121.270 119.914 -0.150 0.000 2.447 182 V HA 0.715 4.883 4.120 0.081 0.000 0.292 182 V C 0.176 176.231 176.094 -0.065 0.000 1.021 182 V CA -0.007 62.215 62.300 -0.131 0.000 0.850 182 V CB 0.234 31.935 31.823 -0.202 0.000 1.005 182 V HN 1.063 nan 8.190 nan 0.000 0.426 183 T N 1.666 116.191 114.554 -0.048 0.000 2.833 183 T HA 0.641 5.039 4.350 0.081 0.000 0.292 183 T C 0.104 174.769 174.700 -0.059 0.000 1.031 183 T CA -0.610 61.467 62.100 -0.037 0.000 0.937 183 T CB 1.541 70.416 68.868 0.012 0.000 1.256 183 T HN 0.685 nan 8.240 nan 0.000 0.551 184 V N 2.881 122.764 119.914 -0.051 0.000 2.334 184 V HA 0.239 4.407 4.120 0.081 0.000 0.267 184 V C 1.764 177.846 176.094 -0.020 0.000 1.040 184 V CA -0.697 61.573 62.300 -0.050 0.000 0.866 184 V CB 0.144 31.924 31.823 -0.072 0.000 1.019 184 V HN 0.980 nan 8.190 nan 0.000 0.468 185 N N 5.310 124.017 118.700 0.012 0.000 2.084 185 N HA -0.142 4.647 4.740 0.081 0.000 0.190 185 N C 1.562 177.095 175.510 0.038 0.000 1.030 185 N CA 1.655 54.780 53.050 0.125 0.000 0.849 185 N CB 0.175 38.762 38.487 0.167 0.000 1.012 185 N HN 0.664 nan 8.380 nan 0.000 0.423 186 L N 0.675 121.842 121.223 -0.093 0.000 2.131 186 L HA -0.081 4.307 4.340 0.081 0.000 0.210 186 L C 2.346 179.028 176.870 -0.314 0.000 1.092 186 L CA 1.189 55.893 54.840 -0.227 0.000 0.759 186 L CB -0.495 41.372 42.059 -0.320 0.000 0.903 186 L HN 0.250 nan 8.230 nan 0.000 0.435 187 A N -0.851 121.810 122.820 -0.266 0.000 2.238 187 A HA 0.298 4.666 4.320 0.081 0.000 0.208 187 A C 1.552 178.957 177.584 -0.298 0.000 1.177 187 A CA 0.840 52.707 52.037 -0.284 0.000 0.804 187 A CB -0.154 18.708 19.000 -0.231 0.000 0.823 187 A HN 0.530 nan 8.150 nan 0.000 0.482 188 G N -2.722 105.890 108.800 -0.314 0.000 2.159 188 G HA2 0.317 4.326 3.960 0.081 0.000 0.170 188 G HA3 0.317 4.326 3.960 0.081 0.000 0.170 188 G C 1.070 176.056 174.900 0.142 0.000 1.007 188 G CA 0.302 45.229 45.100 -0.287 0.000 0.672 188 G HN 2.035 nan 8.290 nan 0.000 0.507 189 G N -0.752 108.165 108.800 0.195 0.000 2.303 189 G HA2 0.005 4.014 3.960 0.081 0.000 0.260 189 G HA3 0.005 4.014 3.960 0.081 0.000 0.260 189 G C -0.046 174.882 174.900 0.046 0.000 1.106 189 G CA 0.527 45.810 45.100 0.304 0.000 0.900 189 G HN 0.918 nan 8.290 nan 0.000 0.495 190 Q N -0.180 119.575 119.800 -0.076 0.000 2.222 190 Q HA 0.538 4.926 4.340 0.081 0.000 0.252 190 Q C -2.256 173.637 176.000 -0.178 0.000 0.926 190 Q CA -1.857 53.817 55.803 -0.214 0.000 0.899 190 Q CB 2.108 30.733 28.738 -0.189 0.000 1.250 190 Q HN 0.356 nan 8.270 nan 0.000 0.441 191 P HA 0.251 nan 4.420 nan 0.000 0.279 191 P C -0.631 176.762 177.300 0.155 0.000 1.252 191 P CA -0.487 62.591 63.100 -0.037 0.000 0.811 191 P CB 0.950 32.630 31.700 -0.033 0.000 1.035 192 V N 1.720 121.713 119.914 0.130 0.000 2.417 192 V HA 0.226 4.394 4.120 0.081 0.000 0.291 192 V C 0.748 176.776 176.094 -0.110 0.000 1.024 192 V CA -0.338 61.974 62.300 0.019 0.000 0.861 192 V CB 1.314 33.074 31.823 -0.105 0.000 0.985 192 V HN 0.693 nan 8.190 nan 0.000 0.436 193 S N 4.638 120.119 115.700 -0.366 0.000 2.589 193 S HA 0.207 4.725 4.470 0.081 0.000 0.265 193 S C 0.889 175.217 174.600 -0.452 0.000 1.342 193 S CA -0.309 57.408 58.200 -0.805 0.000 1.005 193 S CB 0.674 63.341 63.200 -0.889 0.000 0.909 193 S HN 0.669 nan 8.310 nan 0.000 0.555 194 M N 1.510 120.824 119.600 -0.477 0.000 2.236 194 M HA 0.151 4.680 4.480 0.081 0.000 0.266 194 M C 2.105 178.262 176.300 -0.238 0.000 1.070 194 M CA 1.639 56.752 55.300 -0.313 0.000 1.137 194 M CB -1.339 31.001 32.600 -0.433 0.000 1.378 194 M HN 0.921 nan 8.290 nan 0.000 0.426 195 A N 0.352 123.043 122.820 -0.214 0.000 1.892 195 A HA -0.254 4.114 4.320 0.081 0.000 0.218 195 A C 2.179 179.643 177.584 -0.201 0.000 1.188 195 A CA 2.235 54.169 52.037 -0.171 0.000 0.631 195 A CB -1.377 17.540 19.000 -0.139 0.000 0.822 195 A HN 0.733 nan 8.150 nan 0.000 0.447 196 N N -0.690 117.885 118.700 -0.208 0.000 2.120 196 N HA -0.135 4.654 4.740 0.081 0.000 0.188 196 N C 1.896 177.305 175.510 -0.169 0.000 1.024 196 N CA 1.755 54.708 53.050 -0.163 0.000 0.852 196 N CB -0.189 38.209 38.487 -0.147 0.000 1.003 196 N HN 0.564 nan 8.380 nan 0.000 0.424 197 M N 0.267 119.744 119.600 -0.206 0.000 2.159 197 M HA -0.125 4.404 4.480 0.081 0.000 0.263 197 M C 2.393 178.439 176.300 -0.422 0.000 1.063 197 M CA 1.133 56.324 55.300 -0.180 0.000 1.110 197 M CB -0.185 32.380 32.600 -0.058 0.000 1.374 197 M HN 0.119 nan 8.290 nan 0.000 0.411 198 R N 0.661 120.751 120.500 -0.684 0.000 2.066 198 R HA -0.077 4.311 4.340 0.081 0.000 0.232 198 R C 2.244 178.348 176.300 -0.326 0.000 1.131 198 R CA 1.535 57.142 56.100 -0.822 0.000 0.955 198 R CB -0.288 29.647 30.300 -0.610 0.000 0.851 198 R HN 0.313 nan 8.270 nan 0.000 0.432 199 A N 0.349 123.039 122.820 -0.216 0.000 1.892 199 A HA -0.160 4.209 4.320 0.081 0.000 0.218 199 A C 2.273 179.816 177.584 -0.068 0.000 1.188 199 A CA 1.944 53.914 52.037 -0.111 0.000 0.631 199 A CB -0.818 18.127 19.000 -0.091 0.000 0.822 199 A HN 0.239 nan 8.150 nan 0.000 0.447 200 V N -0.062 119.815 119.914 -0.062 0.000 2.343 200 V HA -0.259 3.910 4.120 0.081 0.000 0.247 200 V C 2.673 178.783 176.094 0.026 0.000 1.051 200 V CA 2.439 64.738 62.300 -0.003 0.000 1.036 200 V CB -0.848 30.986 31.823 0.019 0.000 0.654 200 V HN 0.659 nan 8.190 nan 0.000 0.451 201 R N 0.528 121.039 120.500 0.019 0.000 2.096 201 R HA -0.160 4.228 4.340 0.081 0.000 0.235 201 R C 2.103 178.434 176.300 0.051 0.000 1.127 201 R CA 1.779 57.923 56.100 0.074 0.000 0.968 201 R CB -0.384 30.020 30.300 0.174 0.000 0.861 201 R HN 0.640 nan 8.270 nan 0.000 0.440 202 E N -0.474 119.734 120.200 0.015 0.000 2.072 202 E HA -0.155 4.244 4.350 0.081 0.000 0.190 202 E C 1.758 178.366 176.600 0.013 0.000 0.982 202 E CA 1.147 57.553 56.400 0.011 0.000 0.803 202 E CB -0.157 29.537 29.700 -0.009 0.000 0.755 202 E HN 0.180 nan 8.360 nan 0.000 0.453 203 L N 1.079 122.317 121.223 0.025 0.000 2.027 203 L HA -0.145 4.244 4.340 0.081 0.000 0.206 203 L C 2.498 179.435 176.870 0.111 0.000 1.074 203 L CA 2.258 57.135 54.840 0.062 0.000 0.745 203 L CB -0.832 41.267 42.059 0.066 0.000 0.898 203 L HN 0.205 nan 8.230 nan 0.000 0.433 204 T N -2.966 111.644 114.554 0.093 0.000 2.821 204 T HA -0.068 4.331 4.350 0.081 0.000 0.267 204 T C 1.929 176.681 174.700 0.087 0.000 1.046 204 T CA 0.958 63.123 62.100 0.107 0.000 1.139 204 T CB -0.920 67.997 68.868 0.082 0.000 0.871 204 T HN 0.346 nan 8.240 nan 0.000 0.454 205 A N 2.453 125.305 122.820 0.053 0.000 1.865 205 A HA 0.199 4.567 4.320 0.081 0.000 0.217 205 A C 2.922 180.506 177.584 0.001 0.000 1.191 205 A CA 2.409 54.464 52.037 0.031 0.000 0.623 205 A CB -1.639 17.378 19.000 0.028 0.000 0.826 205 A HN 0.811 nan 8.150 nan 0.000 0.444 206 A N -0.769 122.025 122.820 -0.044 0.000 1.915 206 A HA -0.291 4.077 4.320 0.081 0.000 0.220 206 A C 1.861 179.304 177.584 -0.234 0.000 1.198 206 A CA 2.200 54.142 52.037 -0.158 0.000 0.647 206 A CB -1.045 17.809 19.000 -0.244 0.000 0.825 206 A HN 0.762 nan 8.150 nan 0.000 0.456 207 H N -1.707 117.372 119.070 0.014 0.000 2.536 207 H HA 0.361 4.966 4.556 0.081 0.000 0.276 207 H C 1.482 176.823 175.328 0.022 0.000 1.019 207 H CA 0.427 56.485 56.048 0.016 0.000 1.159 207 H CB 0.041 29.812 29.762 0.014 0.000 1.373 207 H HN 0.703 nan 8.280 nan 0.000 0.584 208 G N 1.077 109.936 108.800 0.098 0.000 2.168 208 G HA2 -0.312 3.696 3.960 0.081 0.000 0.257 208 G HA3 -0.312 3.696 3.960 0.081 0.000 0.257 208 G C 0.155 175.104 174.900 0.082 0.000 0.997 208 G CA 0.225 45.371 45.100 0.076 0.000 0.708 208 G HN 0.371 nan 8.290 nan 0.000 0.520 209 I N 0.381 121.008 120.570 0.095 0.000 2.395 209 I HA 0.266 4.484 4.170 0.081 0.000 0.289 209 I C 0.882 177.023 176.117 0.041 0.000 1.023 209 I CA -0.468 60.881 61.300 0.083 0.000 1.350 209 I CB 1.110 39.166 38.000 0.095 0.000 1.409 209 I HN -0.039 nan 8.210 nan 0.000 0.507 210 K N 4.420 124.830 120.400 0.016 0.000 2.270 210 K HA 0.444 4.812 4.320 0.081 0.000 0.276 210 K C -1.005 175.497 176.600 -0.164 0.000 1.023 210 K CA -0.305 55.893 56.287 -0.149 0.000 0.955 210 K CB 1.286 33.632 32.500 -0.257 0.000 0.975 210 K HN 0.305 nan 8.250 nan 0.000 0.471 211 V N 5.187 124.913 119.914 -0.313 0.000 2.409 211 V HA 0.335 4.504 4.120 0.081 0.000 0.290 211 V C -1.276 174.685 176.094 -0.222 0.000 1.017 211 V CA -0.732 61.505 62.300 -0.106 0.000 0.841 211 V CB 0.550 32.412 31.823 0.065 0.000 1.003 211 V HN 0.534 nan 8.190 nan 0.000 0.426 212 F N 4.369 124.431 119.950 0.186 0.000 2.449 212 F HA 0.610 5.185 4.527 0.081 0.000 0.342 212 F C -0.071 175.924 175.800 0.326 0.000 1.127 212 F CA -1.139 56.917 58.000 0.093 0.000 0.975 212 F CB 1.226 40.104 39.000 -0.204 0.000 1.146 212 F HN 0.329 nan 8.300 nan 0.000 0.444 213 Y N 1.440 121.922 120.300 0.303 0.000 2.346 213 Y HA 0.165 4.763 4.550 0.080 0.000 0.330 213 Y C 0.554 176.567 175.900 0.188 0.000 1.178 213 Y CA -1.178 57.064 58.100 0.237 0.000 1.331 213 Y CB 0.546 39.172 38.460 0.276 0.000 1.253 213 Y HN 0.418 nan 8.280 nan 0.000 0.529 214 D N 2.039 122.599 120.400 0.268 0.000 2.485 214 D HA 0.359 5.048 4.640 0.081 0.000 0.221 214 D C 0.006 176.366 176.300 0.101 0.000 1.112 214 D CA -0.304 53.780 54.000 0.139 0.000 0.911 214 D CB 0.407 41.259 40.800 0.087 0.000 1.019 214 D HN 0.544 nan 8.370 nan 0.000 0.516 215 A N 3.071 125.998 122.820 0.178 0.000 2.462 215 A HA 0.089 4.457 4.320 0.081 0.000 0.261 215 A C 1.851 179.508 177.584 0.121 0.000 1.323 215 A CA 0.360 52.532 52.037 0.224 0.000 0.913 215 A CB -0.590 18.735 19.000 0.543 0.000 1.028 215 A HN 0.579 nan 8.150 nan 0.000 0.511 216 T N -1.880 112.671 114.554 -0.005 0.000 2.833 216 T HA -0.122 4.277 4.350 0.081 0.000 0.269 216 T C 1.308 175.997 174.700 -0.018 0.000 1.054 216 T CA 1.313 63.379 62.100 -0.058 0.000 1.135 216 T CB -0.239 68.527 68.868 -0.170 0.000 0.869 216 T HN 0.438 nan 8.240 nan 0.000 0.466 217 R N 0.383 120.869 120.500 -0.023 0.000 2.767 217 R HA 0.297 4.686 4.340 0.081 0.000 0.377 217 R C 1.845 178.184 176.300 0.064 0.000 1.151 217 R CA 0.106 56.208 56.100 0.003 0.000 1.046 217 R CB -0.340 29.903 30.300 -0.095 0.000 1.404 217 R HN 0.677 nan 8.270 nan 0.000 0.580 218 C N -2.581 116.780 119.300 0.102 0.000 2.437 218 C HA 0.056 4.565 4.460 0.081 0.000 0.283 218 C C 1.958 177.023 174.990 0.126 0.000 1.424 218 C CA -0.124 58.947 59.018 0.087 0.000 1.782 218 C CB -0.718 27.097 27.740 0.125 0.000 1.833 218 C HN 0.197 nan 8.230 nan 0.000 0.532 219 V N 0.979 121.003 119.914 0.183 0.000 2.725 219 V HA -0.061 4.108 4.120 0.081 0.000 0.247 219 V C 2.677 178.883 176.094 0.186 0.000 1.058 219 V CA 1.627 64.053 62.300 0.209 0.000 1.080 219 V CB -0.684 31.297 31.823 0.262 0.000 0.713 219 V HN 0.541 nan 8.190 nan 0.000 0.465 220 E N 0.824 121.123 120.200 0.165 0.000 2.077 220 E HA -0.274 4.125 4.350 0.081 0.000 0.193 220 E C 2.012 178.789 176.600 0.294 0.000 0.989 220 E CA 1.671 58.175 56.400 0.174 0.000 0.800 220 E CB -0.238 29.576 29.700 0.191 0.000 0.746 220 E HN 0.652 nan 8.360 nan 0.000 0.452 221 N N 0.574 119.433 118.700 0.266 0.000 2.069 221 N HA -0.187 4.601 4.740 0.081 0.000 0.191 221 N C 1.767 177.421 175.510 0.238 0.000 1.031 221 N CA 1.563 54.784 53.050 0.285 0.000 0.852 221 N CB -0.084 38.470 38.487 0.111 0.000 1.018 221 N HN 0.151 nan 8.380 nan 0.000 0.423 222 A N -0.292 122.622 122.820 0.156 0.000 1.892 222 A HA -0.239 4.130 4.320 0.081 0.000 0.218 222 A C 2.143 179.805 177.584 0.130 0.000 1.188 222 A CA 1.682 53.790 52.037 0.117 0.000 0.631 222 A CB -1.383 17.705 19.000 0.146 0.000 0.822 222 A HN 0.636 nan 8.150 nan 0.000 0.447 223 Y N -0.517 119.812 120.300 0.048 0.000 2.128 223 Y HA -0.255 4.343 4.550 0.081 0.000 0.284 223 Y C 1.977 177.838 175.900 -0.065 0.000 1.154 223 Y CA 2.168 60.244 58.100 -0.040 0.000 1.149 223 Y CB -0.530 37.803 38.460 -0.212 0.000 0.976 223 Y HN 0.283 nan 8.280 nan 0.000 0.505 224 F N -0.147 119.865 119.950 0.103 0.000 2.171 224 F HA -0.240 4.336 4.527 0.081 0.000 0.300 224 F C 2.341 178.194 175.800 0.088 0.000 1.090 224 F CA 1.607 59.629 58.000 0.036 0.000 1.293 224 F CB -0.749 38.290 39.000 0.064 0.000 1.013 224 F HN 0.052 nan 8.300 nan 0.000 0.486 225 I N -0.010 120.705 120.570 0.241 0.000 2.163 225 I HA -0.337 3.881 4.170 0.081 0.000 0.243 225 I C 2.495 178.621 176.117 0.016 0.000 1.085 225 I CA 1.590 62.920 61.300 0.051 0.000 1.347 225 I CB -0.404 37.438 38.000 -0.263 0.000 1.044 225 I HN 0.053 nan 8.210 nan 0.000 0.408 226 K N 1.210 121.591 120.400 -0.031 0.000 2.057 226 K HA -0.233 4.136 4.320 0.081 0.000 0.207 226 K C 2.064 178.620 176.600 -0.072 0.000 1.049 226 K CA 1.650 57.931 56.287 -0.010 0.000 0.931 226 K CB -0.158 32.322 32.500 -0.033 0.000 0.714 226 K HN 0.275 nan 8.250 nan 0.000 0.440 227 E N -0.392 119.656 120.200 -0.254 0.000 2.107 227 E HA -0.171 4.228 4.350 0.081 0.000 0.191 227 E C 1.633 178.234 176.600 0.002 0.000 0.982 227 E CA 1.182 57.455 56.400 -0.212 0.000 0.809 227 E CB 0.197 29.640 29.700 -0.428 0.000 0.756 227 E HN 0.443 nan 8.360 nan 0.000 0.459 228 Q N -0.529 119.341 119.800 0.117 0.000 2.322 228 Q HA 0.121 4.509 4.340 0.081 0.000 0.250 228 Q C -0.188 175.997 176.000 0.309 0.000 0.853 228 Q CA -0.151 55.779 55.803 0.212 0.000 0.951 228 Q CB 1.019 29.864 28.738 0.179 0.000 1.114 228 Q HN 0.039 nan 8.270 nan 0.000 0.523 229 E N 1.942 122.325 120.200 0.305 0.000 2.194 229 E HA 0.035 4.433 4.350 0.081 0.000 0.284 229 E C -0.586 176.169 176.600 0.258 0.000 1.035 229 E CA -0.413 56.122 56.400 0.225 0.000 0.836 229 E CB 0.603 30.318 29.700 0.026 0.000 1.070 229 E HN -0.015 nan 8.360 nan 0.000 0.401 230 Q N 2.475 122.382 119.800 0.179 0.000 2.286 230 Q HA 0.101 4.489 4.340 0.081 0.000 0.290 230 Q C 0.863 176.929 176.000 0.109 0.000 1.049 230 Q CA 1.155 57.030 55.803 0.120 0.000 0.923 230 Q CB 1.082 29.861 28.738 0.068 0.000 1.183 230 Q HN 0.982 nan 8.270 nan 0.000 0.383 231 G N 1.662 110.469 108.800 0.012 0.000 2.278 231 G HA2 -0.254 3.755 3.960 0.081 0.000 0.210 231 G HA3 -0.254 3.755 3.960 0.081 0.000 0.210 231 G C 0.196 174.872 174.900 -0.374 0.000 1.000 231 G CA -0.282 44.698 45.100 -0.199 0.000 0.635 231 G HN 0.481 nan 8.290 nan 0.000 0.495 232 F N 2.453 122.399 119.950 -0.005 0.000 2.639 232 F HA 0.275 4.851 4.527 0.080 0.000 0.300 232 F C 2.118 177.906 175.800 -0.020 0.000 1.109 232 F CA 0.564 58.562 58.000 -0.005 0.000 1.335 232 F CB 0.477 39.480 39.000 0.006 0.000 1.014 232 F HN 0.322 nan 8.300 nan 0.000 0.537 233 E N 0.506 120.742 120.200 0.061 0.000 2.216 233 E HA -0.189 4.209 4.350 0.081 0.000 0.192 233 E C 0.891 177.477 176.600 -0.024 0.000 0.988 233 E CA 1.444 57.852 56.400 0.014 0.000 0.834 233 E CB -0.776 28.924 29.700 0.000 0.000 0.772 233 E HN 0.672 nan 8.360 nan 0.000 0.479 234 N N 0.392 119.072 118.700 -0.033 0.000 2.280 234 N HA 0.025 4.814 4.740 0.081 0.000 0.192 234 N C 0.375 175.873 175.510 -0.020 0.000 1.109 234 N CA -0.303 52.723 53.050 -0.039 0.000 0.855 234 N CB 0.259 38.716 38.487 -0.049 0.000 0.974 234 N HN -0.103 nan 8.380 nan 0.000 0.482 235 K N 0.906 121.315 120.400 0.016 0.000 2.087 235 K HA 0.228 4.597 4.320 0.081 0.000 0.255 235 K C -0.021 176.624 176.600 0.074 0.000 0.988 235 K CA -0.747 55.576 56.287 0.060 0.000 0.915 235 K CB 1.419 33.991 32.500 0.120 0.000 1.043 235 K HN 0.223 nan 8.250 nan 0.000 0.457 236 S N 1.244 116.995 115.700 0.085 0.000 2.672 236 S HA 0.218 4.737 4.470 0.081 0.000 0.276 236 S C 1.318 176.010 174.600 0.153 0.000 1.207 236 S CA -0.750 57.510 58.200 0.101 0.000 1.002 236 S CB 0.596 63.851 63.200 0.091 0.000 0.998 236 S HN 0.414 nan 8.310 nan 0.000 0.542 237 I N 1.283 121.970 120.570 0.195 0.000 2.208 237 I HA -0.139 4.079 4.170 0.081 0.000 0.245 237 I C 2.853 179.094 176.117 0.207 0.000 1.097 237 I CA 1.771 63.205 61.300 0.224 0.000 1.363 237 I CB -2.246 35.923 38.000 0.282 0.000 1.051 237 I HN 0.890 nan 8.210 nan 0.000 0.413 238 A N 0.473 123.409 122.820 0.195 0.000 1.902 238 A HA -0.223 4.146 4.320 0.081 0.000 0.217 238 A C 2.251 179.945 177.584 0.183 0.000 1.181 238 A CA 1.735 53.888 52.037 0.193 0.000 0.623 238 A CB -0.651 18.444 19.000 0.157 0.000 0.818 238 A HN 0.501 nan 8.150 nan 0.000 0.443 239 E N -0.329 119.957 120.200 0.143 0.000 2.051 239 E HA -0.161 4.237 4.350 0.081 0.000 0.192 239 E C 1.867 178.579 176.600 0.187 0.000 0.991 239 E CA 1.275 57.758 56.400 0.137 0.000 0.799 239 E CB -0.343 29.418 29.700 0.100 0.000 0.748 239 E HN 0.686 nan 8.360 nan 0.000 0.449 240 I N 0.712 121.396 120.570 0.189 0.000 2.163 240 I HA -0.303 3.916 4.170 0.081 0.000 0.243 240 I C 2.330 178.515 176.117 0.113 0.000 1.085 240 I CA 0.971 62.365 61.300 0.158 0.000 1.347 240 I CB -0.250 37.819 38.000 0.115 0.000 1.044 240 I HN 0.001 nan 8.210 nan 0.000 0.408 241 V N 0.095 120.099 119.914 0.150 0.000 2.295 241 V HA -0.363 3.806 4.120 0.081 0.000 0.246 241 V C 2.446 178.638 176.094 0.164 0.000 1.049 241 V CA 2.469 64.853 62.300 0.140 0.000 1.024 241 V CB -0.944 31.039 31.823 0.266 0.000 0.648 241 V HN 0.490 nan 8.190 nan 0.000 0.447 242 H N 0.014 119.160 119.070 0.127 0.000 2.353 242 H HA -0.205 4.399 4.556 0.080 0.000 0.300 242 H C 2.402 177.712 175.328 -0.029 0.000 1.090 242 H CA 2.173 58.267 56.048 0.075 0.000 1.327 242 H CB 0.083 29.875 29.762 0.050 0.000 1.383 242 H HN 0.546 nan 8.280 nan 0.000 0.508 243 E N -0.065 120.226 120.200 0.152 0.000 2.051 243 E HA -0.231 4.168 4.350 0.081 0.000 0.192 243 E C 2.192 178.710 176.600 -0.137 0.000 0.991 243 E CA 1.370 57.783 56.400 0.021 0.000 0.799 243 E CB -0.060 29.737 29.700 0.163 0.000 0.748 243 E HN 0.532 nan 8.360 nan 0.000 0.449 244 M N -0.313 119.255 119.600 -0.054 0.000 2.073 244 M HA -0.194 4.334 4.480 0.081 0.000 0.258 244 M C 1.868 178.060 176.300 -0.180 0.000 1.070 244 M CA 1.611 56.881 55.300 -0.050 0.000 1.103 244 M CB -0.275 32.179 32.600 -0.243 0.000 1.321 244 M HN 0.143 nan 8.290 nan 0.000 0.405 245 F N -0.035 119.794 119.950 -0.202 0.000 2.699 245 F HA -0.096 4.480 4.527 0.081 0.000 0.298 245 F C 2.729 178.183 175.800 -0.577 0.000 1.154 245 F CA 1.133 58.877 58.000 -0.428 0.000 1.457 245 F CB -0.888 37.760 39.000 -0.586 0.000 1.106 245 F HN 0.258 nan 8.300 nan 0.000 0.585 246 S N -1.080 114.345 115.700 -0.458 0.000 2.481 246 S HA -0.189 4.330 4.470 0.081 0.000 0.231 246 S C 1.299 175.580 174.600 -0.532 0.000 0.996 246 S CA 0.721 58.596 58.200 -0.542 0.000 0.942 246 S CB -0.833 62.030 63.200 -0.561 0.000 0.768 246 S HN 0.393 nan 8.310 nan 0.000 0.520 247 Y N 2.182 122.435 120.300 -0.077 0.000 2.495 247 Y HA 0.679 5.278 4.550 0.081 0.000 0.293 247 Y C 0.921 176.768 175.900 -0.087 0.000 1.186 247 Y CA -0.711 57.373 58.100 -0.027 0.000 1.266 247 Y CB -0.619 37.884 38.460 0.071 0.000 1.101 247 Y HN 0.450 nan 8.280 nan 0.000 0.517 248 A N -0.670 122.074 122.820 -0.127 0.000 2.423 248 A HA 0.503 4.871 4.320 0.081 0.000 0.304 248 A C 0.263 177.888 177.584 0.069 0.000 1.104 248 A CA -0.623 51.309 52.037 -0.175 0.000 0.757 248 A CB 1.111 19.638 19.000 -0.788 0.000 1.313 248 A HN 0.144 nan 8.150 nan 0.000 0.423 249 D N 0.117 120.510 120.400 -0.012 0.000 2.348 249 D HA 0.320 5.008 4.640 0.081 0.000 0.211 249 D C 0.811 177.233 176.300 0.204 0.000 0.998 249 D CA 1.736 55.742 54.000 0.010 0.000 0.873 249 D CB 0.816 41.395 40.800 -0.369 0.000 0.925 249 D HN 0.889 nan 8.370 nan 0.000 0.524 250 G N -0.359 108.540 108.800 0.165 0.000 2.320 250 G HA2 0.391 4.399 3.960 0.081 0.000 0.296 250 G HA3 0.391 4.399 3.960 0.081 0.000 0.296 250 G C -1.596 173.161 174.900 -0.238 0.000 1.306 250 G CA -0.214 44.694 45.100 -0.321 0.000 0.836 250 G HN 0.252 nan 8.290 nan 0.000 0.517 251 C N -1.188 117.890 119.300 -0.370 0.000 3.284 251 C HA 0.915 5.423 4.460 0.081 0.000 0.338 251 C C 0.005 174.953 174.990 -0.071 0.000 1.237 251 C CA 0.013 59.011 59.018 -0.034 0.000 1.276 251 C CB 1.117 28.948 27.740 0.153 0.000 1.601 251 C HN 1.709 nan 8.230 nan 0.000 0.494 252 T N 0.459 115.005 114.554 -0.013 0.000 2.829 252 T HA 0.716 5.114 4.350 0.081 0.000 0.282 252 T C -0.680 173.961 174.700 -0.099 0.000 0.990 252 T CA -0.263 61.786 62.100 -0.084 0.000 1.028 252 T CB 1.532 70.345 68.868 -0.091 0.000 0.951 252 T HN 1.359 nan 8.240 nan 0.000 0.460 253 M N 2.748 122.185 119.600 -0.272 0.000 2.326 253 M HA 0.552 5.080 4.480 0.081 0.000 0.292 253 M C -0.660 175.375 176.300 -0.441 0.000 1.081 253 M CA -0.593 54.470 55.300 -0.394 0.000 0.919 253 M CB 2.401 34.472 32.600 -0.883 0.000 1.634 253 M HN 0.738 nan 8.290 nan 0.000 0.451 254 S N 2.926 118.451 115.700 -0.291 0.000 2.420 254 S HA 0.574 5.093 4.470 0.081 0.000 0.313 254 S C 1.035 175.510 174.600 -0.208 0.000 1.079 254 S CA -0.051 58.001 58.200 -0.247 0.000 1.104 254 S CB 0.466 63.553 63.200 -0.187 0.000 0.969 254 S HN 1.017 nan 8.310 nan 0.000 0.471 255 G N 4.589 113.263 108.800 -0.210 0.000 2.443 255 G HA2 -0.052 3.957 3.960 0.081 0.000 0.219 255 G HA3 -0.052 3.957 3.960 0.081 0.000 0.219 255 G C 0.715 175.575 174.900 -0.065 0.000 1.131 255 G CA 0.321 45.351 45.100 -0.116 0.000 0.775 255 G HN 0.661 nan 8.290 nan 0.000 0.547 259 C N 1.023 120.355 119.300 0.052 0.000 2.613 259 C HA 0.333 4.841 4.460 0.081 0.000 0.273 259 C C 1.470 176.439 174.990 -0.035 0.000 1.304 259 C CA -0.091 58.943 59.018 0.027 0.000 1.702 259 C CB -1.432 26.323 27.740 0.025 0.000 1.792 259 C HN 0.462 nan 8.230 nan 0.000 0.588 260 L N -0.031 121.171 121.223 -0.035 0.000 3.634 260 L HA -0.184 4.205 4.340 0.081 0.000 0.423 260 L C 0.181 176.995 176.870 -0.094 0.000 1.253 260 L CA 0.079 54.872 54.840 -0.077 0.000 0.885 260 L CB -1.978 39.979 42.059 -0.170 0.000 1.789 260 L HN 0.440 nan 8.230 nan 0.000 0.904 261 V N -5.441 114.429 119.914 -0.074 0.000 3.145 261 V HA 0.499 4.667 4.120 0.081 0.000 0.311 261 V C 0.764 176.819 176.094 -0.065 0.000 1.238 261 V CA -0.144 62.099 62.300 -0.096 0.000 1.066 261 V CB 1.889 33.651 31.823 -0.101 0.000 1.144 261 V HN 0.179 nan 8.190 nan 0.000 0.465 262 N N -0.306 118.351 118.700 -0.072 0.000 2.205 262 N HA 0.543 5.331 4.740 0.081 0.000 0.201 262 N C -0.513 174.988 175.510 -0.016 0.000 1.128 262 N CA 0.250 53.279 53.050 -0.034 0.000 0.867 262 N CB 1.034 39.501 38.487 -0.033 0.000 0.996 262 N HN 0.639 nan 8.380 nan 0.000 0.503 263 I N -0.930 119.624 120.570 -0.026 0.000 2.842 263 I HA 0.539 4.757 4.170 0.081 0.000 0.296 263 I C -1.437 174.673 176.117 -0.012 0.000 1.538 263 I CA -0.006 61.295 61.300 0.002 0.000 0.994 263 I CB 1.582 39.600 38.000 0.030 0.000 1.372 263 I HN 0.059 nan 8.210 nan 0.000 0.478 264 G N 3.064 111.856 108.800 -0.013 0.000 2.453 264 G HA2 0.617 4.625 3.960 0.081 0.000 0.665 264 G HA3 0.617 4.625 3.960 0.081 0.000 0.665 264 G C -0.918 173.933 174.900 -0.081 0.000 1.411 264 G CA -0.109 44.980 45.100 -0.017 0.000 0.889 264 G HN 1.664 nan 8.290 nan 0.000 0.651 265 G N -0.772 107.978 108.800 -0.083 0.000 2.619 265 G HA2 1.123 5.131 3.960 0.081 0.000 0.305 265 G HA3 1.123 5.131 3.960 0.081 0.000 0.305 265 G C -1.129 173.710 174.900 -0.101 0.000 1.330 265 G CA 0.345 45.307 45.100 -0.229 0.000 0.789 265 G HN 2.209 nan 8.290 nan 0.000 0.487 266 F N -1.945 117.956 119.950 -0.082 0.000 2.725 266 F HA 0.676 5.250 4.527 0.078 0.000 0.311 266 F C -1.818 173.929 175.800 -0.090 0.000 1.121 266 F CA -1.439 56.513 58.000 -0.080 0.000 0.978 266 F CB 1.084 40.029 39.000 -0.093 0.000 1.274 266 F HN 0.626 nan 8.300 nan 0.000 0.440 267 L N 2.994 124.313 121.223 0.159 0.000 2.307 267 L HA 0.861 5.249 4.340 0.081 0.000 0.282 267 L C -0.967 175.938 176.870 0.059 0.000 1.051 267 L CA -0.147 54.711 54.840 0.029 0.000 0.804 267 L CB 1.131 43.169 42.059 -0.034 0.000 1.197 267 L HN 0.958 nan 8.230 nan 0.000 0.431 268 C N 6.021 125.264 119.300 -0.095 0.000 2.562 268 C HA 0.905 5.413 4.460 0.081 0.000 0.332 268 C C 0.002 174.784 174.990 -0.345 0.000 1.201 268 C CA -0.882 57.986 59.018 -0.250 0.000 1.803 268 C CB 1.439 28.864 27.740 -0.526 0.000 2.328 268 C HN 0.982 nan 8.230 nan 0.000 0.500 269 M N 0.774 120.262 119.600 -0.186 0.000 2.732 269 M HA 0.444 4.973 4.480 0.081 0.000 0.272 269 M C -1.522 174.813 176.300 0.058 0.000 1.203 269 M CA -0.328 54.959 55.300 -0.023 0.000 0.841 269 M CB 1.713 34.378 32.600 0.108 0.000 1.685 269 M HN 0.623 nan 8.290 nan 0.000 0.492 270 N N -0.347 118.429 118.700 0.127 0.000 2.348 270 N HA 0.086 4.875 4.740 0.081 0.000 0.183 270 N C -0.804 174.760 175.510 0.089 0.000 1.094 270 N CA -0.138 52.922 53.050 0.017 0.000 0.885 270 N CB 0.574 39.102 38.487 0.067 0.000 1.065 270 N HN 0.734 nan 8.380 nan 0.000 0.472 271 D N 0.738 121.262 120.400 0.206 0.000 2.382 271 D HA -0.010 4.678 4.640 0.081 0.000 0.259 271 D C 0.332 176.839 176.300 0.345 0.000 1.224 271 D CA -0.029 54.110 54.000 0.232 0.000 0.894 271 D CB 0.628 41.550 40.800 0.203 0.000 1.127 271 D HN 0.026 nan 8.370 nan 0.000 0.487 272 D N 2.941 123.547 120.400 0.343 0.000 2.116 272 D HA -0.208 4.480 4.640 0.081 0.000 0.193 272 D C 1.486 177.892 176.300 0.177 0.000 0.998 272 D CA 1.076 55.243 54.000 0.277 0.000 0.836 272 D CB -0.018 40.910 40.800 0.214 0.000 0.951 272 D HN 0.644 nan 8.370 nan 0.000 0.449 273 E N -0.241 120.044 120.200 0.141 0.000 2.058 273 E HA -0.171 4.228 4.350 0.081 0.000 0.194 273 E C 2.067 178.720 176.600 0.089 0.000 0.997 273 E CA 0.764 57.221 56.400 0.095 0.000 0.801 273 E CB -0.105 29.644 29.700 0.081 0.000 0.746 273 E HN 0.188 nan 8.360 nan 0.000 0.450 274 M N -0.150 119.527 119.600 0.128 0.000 2.159 274 M HA -0.162 4.366 4.480 0.081 0.000 0.263 274 M C 1.965 178.336 176.300 0.118 0.000 1.063 274 M CA 1.207 56.576 55.300 0.115 0.000 1.110 274 M CB -0.119 32.568 32.600 0.145 0.000 1.374 274 M HN 0.182 nan 8.290 nan 0.000 0.411 275 F N 0.745 120.684 119.950 -0.018 0.000 2.126 275 F HA -0.201 4.373 4.527 0.080 0.000 0.299 275 F C 2.230 177.965 175.800 -0.108 0.000 1.096 275 F CA 2.028 59.966 58.000 -0.104 0.000 1.255 275 F CB -0.713 38.072 39.000 -0.358 0.000 0.997 275 F HN 0.147 nan 8.300 nan 0.000 0.479 276 S N -0.193 115.371 115.700 -0.227 0.000 2.368 276 S HA -0.186 4.333 4.470 0.081 0.000 0.225 276 S C 2.160 176.635 174.600 -0.208 0.000 1.030 276 S CA 1.440 59.471 58.200 -0.281 0.000 0.999 276 S CB -0.642 62.486 63.200 -0.120 0.000 0.844 276 S HN 0.452 nan 8.310 nan 0.000 0.459 277 S N 2.144 117.778 115.700 -0.109 0.000 2.382 277 S HA -0.039 4.479 4.470 0.081 0.000 0.228 277 S C 2.273 176.815 174.600 -0.095 0.000 1.027 277 S CA 0.933 59.090 58.200 -0.073 0.000 0.991 277 S CB -0.584 62.603 63.200 -0.021 0.000 0.823 277 S HN 0.615 nan 8.310 nan 0.000 0.469 278 A N 2.058 124.807 122.820 -0.118 0.000 1.902 278 A HA -0.136 4.233 4.320 0.081 0.000 0.217 278 A C 2.090 179.571 177.584 -0.172 0.000 1.181 278 A CA 1.469 53.439 52.037 -0.112 0.000 0.623 278 A CB -0.459 18.505 19.000 -0.061 0.000 0.818 278 A HN 0.437 nan 8.150 nan 0.000 0.443 279 K N -0.142 120.065 120.400 -0.321 0.000 2.057 279 K HA -0.207 4.161 4.320 0.081 0.000 0.207 279 K C 2.053 178.537 176.600 -0.194 0.000 1.049 279 K CA 1.695 57.790 56.287 -0.320 0.000 0.931 279 K CB -0.213 32.002 32.500 -0.474 0.000 0.714 279 K HN 0.880 nan 8.250 nan 0.000 0.440 280 E N 0.777 120.884 120.200 -0.155 0.000 2.107 280 E HA -0.186 4.213 4.350 0.081 0.000 0.191 280 E C 1.983 178.542 176.600 -0.067 0.000 0.982 280 E CA 0.810 57.150 56.400 -0.100 0.000 0.809 280 E CB -0.197 29.455 29.700 -0.079 0.000 0.756 280 E HN 0.082 nan 8.360 nan 0.000 0.459 281 L N 1.016 122.215 121.223 -0.040 0.000 2.240 281 L HA 0.019 4.407 4.340 0.081 0.000 0.211 281 L C 2.299 179.213 176.870 0.072 0.000 1.106 281 L CA 0.866 55.728 54.840 0.036 0.000 0.793 281 L CB 0.093 42.198 42.059 0.077 0.000 0.927 281 L HN 0.189 nan 8.230 nan 0.000 0.446 282 V N -1.464 118.448 119.914 -0.004 0.000 2.515 282 V HA -0.202 3.966 4.120 0.081 0.000 0.250 282 V C 2.382 178.444 176.094 -0.053 0.000 1.058 282 V CA 1.739 64.031 62.300 -0.013 0.000 1.064 282 V CB 0.033 31.812 31.823 -0.073 0.000 0.675 282 V HN 0.267 nan 8.190 nan 0.000 0.461 283 V N -0.218 119.641 119.914 -0.091 0.000 2.332 283 V HA -0.229 3.939 4.120 0.081 0.000 0.248 283 V C 2.479 178.520 176.094 -0.088 0.000 1.055 283 V CA 2.343 64.582 62.300 -0.102 0.000 1.038 283 V CB -0.255 31.518 31.823 -0.084 0.000 0.651 283 V HN 0.486 nan 8.190 nan 0.000 0.450 284 V N -1.624 118.215 119.914 -0.126 0.000 2.379 284 V HA -0.192 3.977 4.120 0.081 0.000 0.245 284 V C 2.046 177.965 176.094 -0.291 0.000 1.044 284 V CA 1.887 64.036 62.300 -0.251 0.000 1.036 284 V CB -0.560 31.020 31.823 -0.405 0.000 0.664 284 V HN 0.556 nan 8.190 nan 0.000 0.453 285 Y N -0.218 120.069 120.300 -0.021 0.000 2.301 285 Y HA 0.069 4.667 4.550 0.080 0.000 0.295 285 Y C 2.548 178.447 175.900 -0.003 0.000 1.119 285 Y CA 0.905 59.003 58.100 -0.005 0.000 1.162 285 Y CB 0.181 38.640 38.460 -0.002 0.000 1.046 285 Y HN 0.214 nan 8.280 nan 0.000 0.538 286 E N -1.511 118.752 120.200 0.105 0.000 2.357 286 E HA 0.407 4.806 4.350 0.081 0.000 0.202 286 E C 0.960 177.529 176.600 -0.051 0.000 0.855 286 E CA 0.959 57.394 56.400 0.059 0.000 1.048 286 E CB 0.845 30.576 29.700 0.053 0.000 1.037 286 E HN 0.281 nan 8.360 nan 0.000 0.499 287 G N 0.870 109.544 108.800 -0.209 0.000 2.341 287 G HA2 0.209 4.217 3.960 0.081 0.000 0.293 287 G HA3 0.209 4.217 3.960 0.081 0.000 0.293 287 G C -1.058 173.460 174.900 -0.637 0.000 1.298 287 G CA -0.653 44.173 45.100 -0.456 0.000 0.868 287 G HN -0.047 nan 8.290 nan 0.000 0.540 288 M N 1.001 120.113 119.600 -0.813 0.000 2.235 288 M HA 0.250 4.778 4.480 0.081 0.000 0.316 288 M C -1.117 174.821 176.300 -0.604 0.000 1.035 288 M CA -1.562 53.408 55.300 -0.550 0.000 1.084 288 M CB 0.453 32.763 32.600 -0.484 0.000 1.529 288 M HN 0.232 nan 8.290 nan 0.000 0.440 289 P HA -0.009 nan 4.420 nan 0.000 0.233 289 P C 0.482 177.548 177.300 -0.390 0.000 1.167 289 P CA 1.034 63.956 63.100 -0.297 0.000 0.770 289 P CB -0.235 31.331 31.700 -0.222 0.000 0.837 290 S N -1.953 113.429 115.700 -0.530 0.000 2.593 290 S HA -0.021 4.497 4.470 0.081 0.000 0.217 290 S C 1.336 175.682 174.600 -0.423 0.000 0.966 290 S CA 0.166 57.869 58.200 -0.828 0.000 0.914 290 S CB -1.048 61.796 63.200 -0.593 0.000 0.776 290 S HN 0.344 nan 8.310 nan 0.000 0.523 291 Y N -1.542 118.587 120.300 -0.285 0.000 2.450 291 Y HA 0.533 5.131 4.550 0.081 0.000 0.279 291 Y C 1.085 176.959 175.900 -0.045 0.000 1.106 291 Y CA -0.412 57.607 58.100 -0.135 0.000 1.143 291 Y CB -0.323 38.003 38.460 -0.224 0.000 1.328 291 Y HN 0.150 nan 8.280 nan 0.000 0.553 292 G N 1.431 109.932 108.800 -0.497 0.000 2.356 292 G HA2 0.104 4.112 3.960 0.081 0.000 0.296 292 G HA3 0.104 4.112 3.960 0.081 0.000 0.296 292 G C 1.278 176.142 174.900 -0.058 0.000 1.022 292 G CA 1.089 46.023 45.100 -0.278 0.000 0.961 292 G HN 1.865 nan 8.290 nan 0.000 0.510 293 G N -2.195 106.626 108.800 0.034 0.000 2.159 293 G HA2 -0.188 3.821 3.960 0.081 0.000 0.256 293 G HA3 -0.188 3.821 3.960 0.081 0.000 0.256 293 G C 0.250 175.318 174.900 0.280 0.000 0.977 293 G CA 0.540 45.796 45.100 0.260 0.000 0.652 293 G HN 1.398 nan 8.290 nan 0.000 0.531 294 L N 0.499 121.908 121.223 0.310 0.000 2.341 294 L HA 0.775 5.163 4.340 0.081 0.000 0.278 294 L C 0.935 177.872 176.870 0.112 0.000 1.005 294 L CA -0.728 54.218 54.840 0.176 0.000 0.818 294 L CB 1.898 44.035 42.059 0.130 0.000 1.259 294 L HN 0.291 nan 8.230 nan 0.000 0.418 295 A N 2.025 124.865 122.820 0.033 0.000 2.520 295 A HA 0.328 4.696 4.320 0.081 0.000 0.235 295 A C 1.387 178.965 177.584 -0.010 0.000 1.065 295 A CA 0.521 52.543 52.037 -0.025 0.000 0.764 295 A CB 0.291 19.274 19.000 -0.029 0.000 1.002 295 A HN 0.999 nan 8.150 nan 0.000 0.502 296 G N 1.432 110.215 108.800 -0.028 0.000 2.529 296 G HA2 -0.359 3.650 3.960 0.081 0.000 0.219 296 G HA3 -0.359 3.650 3.960 0.081 0.000 0.219 296 G C 1.497 176.385 174.900 -0.019 0.000 1.177 296 G CA 1.351 46.443 45.100 -0.012 0.000 0.773 296 G HN 1.017 nan 8.290 nan 0.000 0.573 297 R N 0.022 120.503 120.500 -0.031 0.000 2.170 297 R HA -0.048 4.341 4.340 0.081 0.000 0.242 297 R C 1.603 177.854 176.300 -0.082 0.000 1.145 297 R CA 1.844 57.913 56.100 -0.052 0.000 0.984 297 R CB -0.427 29.841 30.300 -0.053 0.000 0.869 297 R HN 0.207 nan 8.270 nan 0.000 0.455 298 D N 0.435 120.797 120.400 -0.063 0.000 2.249 298 D HA 0.020 4.708 4.640 0.081 0.000 0.205 298 D C 1.968 178.233 176.300 -0.059 0.000 0.962 298 D CA 0.965 54.922 54.000 -0.071 0.000 0.860 298 D CB -0.026 40.751 40.800 -0.038 0.000 0.955 298 D HN 0.300 nan 8.370 nan 0.000 0.505 299 M N 0.355 119.936 119.600 -0.032 0.000 2.132 299 M HA -0.144 4.384 4.480 0.081 0.000 0.263 299 M C 2.089 178.319 176.300 -0.117 0.000 1.065 299 M CA 1.102 56.377 55.300 -0.041 0.000 1.122 299 M CB 0.052 32.660 32.600 0.013 0.000 1.365 299 M HN -0.175 nan 8.290 nan 0.000 0.411 300 E N 0.763 120.902 120.200 -0.101 0.000 2.038 300 E HA -0.158 4.241 4.350 0.081 0.000 0.195 300 E C 1.843 178.340 176.600 -0.171 0.000 1.000 300 E CA 2.079 58.401 56.400 -0.130 0.000 0.803 300 E CB -0.227 29.446 29.700 -0.046 0.000 0.750 300 E HN 0.416 nan 8.360 nan 0.000 0.448 301 A N 0.256 122.984 122.820 -0.154 0.000 1.969 301 A HA -0.133 4.236 4.320 0.081 0.000 0.218 301 A C 2.292 179.777 177.584 -0.166 0.000 1.169 301 A CA 1.697 53.627 52.037 -0.180 0.000 0.635 301 A CB -0.589 18.265 19.000 -0.244 0.000 0.810 301 A HN 0.455 nan 8.150 nan 0.000 0.445 302 M N -0.671 118.843 119.600 -0.144 0.000 2.254 302 M HA -0.008 4.520 4.480 0.081 0.000 0.265 302 M C 2.165 178.379 176.300 -0.143 0.000 1.066 302 M CA 1.298 56.534 55.300 -0.106 0.000 1.123 302 M CB -0.163 32.411 32.600 -0.043 0.000 1.388 302 M HN 0.414 nan 8.290 nan 0.000 0.425 303 A N 0.781 123.453 122.820 -0.247 0.000 1.873 303 A HA -0.114 4.255 4.320 0.081 0.000 0.215 303 A C 1.934 179.354 177.584 -0.273 0.000 1.186 303 A CA 1.525 53.339 52.037 -0.370 0.000 0.616 303 A CB -0.887 17.645 19.000 -0.780 0.000 0.823 303 A HN 0.578 nan 8.150 nan 0.000 0.442 304 I N -0.266 120.167 120.570 -0.229 0.000 2.315 304 I HA -0.166 4.053 4.170 0.081 0.000 0.248 304 I C 2.670 178.731 176.117 -0.094 0.000 1.117 304 I CA 0.991 62.231 61.300 -0.100 0.000 1.404 304 I CB -0.519 37.444 38.000 -0.061 0.000 1.071 304 I HN 0.397 nan 8.210 nan 0.000 0.419 305 G N 1.039 109.769 108.800 -0.117 0.000 2.421 305 G HA2 -0.266 3.742 3.960 0.081 0.000 0.216 305 G HA3 -0.266 3.742 3.960 0.081 0.000 0.216 305 G C 1.628 176.483 174.900 -0.075 0.000 1.171 305 G CA 0.591 45.623 45.100 -0.113 0.000 0.775 305 G HN 0.228 nan 8.290 nan 0.000 0.543 306 L N 0.562 121.755 121.223 -0.050 0.000 2.012 306 L HA 0.048 4.436 4.340 0.081 0.000 0.210 306 L C 2.753 179.645 176.870 0.038 0.000 1.073 306 L CA 2.085 56.932 54.840 0.013 0.000 0.748 306 L CB -0.615 41.427 42.059 -0.028 0.000 0.891 306 L HN 0.220 nan 8.230 nan 0.000 0.431 307 R N -0.629 119.873 120.500 0.003 0.000 2.096 307 R HA -0.162 4.227 4.340 0.081 0.000 0.235 307 R C 2.130 178.448 176.300 0.029 0.000 1.127 307 R CA 1.673 57.791 56.100 0.031 0.000 0.968 307 R CB -0.100 30.214 30.300 0.023 0.000 0.861 307 R HN 0.528 nan 8.270 nan 0.000 0.440 308 E N -0.489 119.696 120.200 -0.025 0.000 2.208 308 E HA -0.116 4.282 4.350 0.081 0.000 0.193 308 E C 1.783 178.335 176.600 -0.079 0.000 0.988 308 E CA 0.797 57.159 56.400 -0.063 0.000 0.828 308 E CB 0.029 29.634 29.700 -0.159 0.000 0.763 308 E HN 0.404 nan 8.360 nan 0.000 0.478 309 A N 1.142 123.928 122.820 -0.057 0.000 2.019 309 A HA -0.154 4.215 4.320 0.081 0.000 0.219 309 A C 2.020 179.768 177.584 0.274 0.000 1.164 309 A CA 0.981 53.056 52.037 0.063 0.000 0.644 309 A CB -0.235 18.843 19.000 0.131 0.000 0.805 309 A HN 0.130 nan 8.150 nan 0.000 0.449 310 M N -0.210 119.518 119.600 0.212 0.000 2.557 310 M HA -0.015 4.513 4.480 0.081 0.000 0.259 310 M C 1.184 177.633 176.300 0.247 0.000 1.086 310 M CA 0.481 55.920 55.300 0.233 0.000 1.096 310 M CB -1.251 31.462 32.600 0.188 0.000 1.424 310 M HN 0.607 nan 8.290 nan 0.000 0.488 311 Q N 0.641 120.588 119.800 0.246 0.000 2.262 311 Q HA -0.105 4.284 4.340 0.081 0.000 0.272 311 Q C 0.717 176.894 176.000 0.294 0.000 1.076 311 Q CA -0.072 55.883 55.803 0.253 0.000 0.905 311 Q CB 0.487 29.352 28.738 0.212 0.000 1.182 311 Q HN 0.311 nan 8.270 nan 0.000 0.390 312 Y N 5.289 125.698 120.300 0.183 0.000 1.997 312 Y HA -0.395 4.203 4.550 0.081 0.000 0.265 312 Y C 1.267 177.261 175.900 0.158 0.000 1.193 312 Y CA 2.858 61.063 58.100 0.175 0.000 1.106 312 Y CB 0.066 38.615 38.460 0.148 0.000 0.940 312 Y HN 0.776 nan 8.280 nan 0.000 0.494 313 E N -0.903 119.326 120.200 0.048 0.000 2.130 313 E HA -0.255 4.143 4.350 0.081 0.000 0.196 313 E C 1.954 178.533 176.600 -0.035 0.000 0.998 313 E CA 1.691 58.059 56.400 -0.053 0.000 0.806 313 E CB -0.890 28.865 29.700 0.092 0.000 0.738 313 E HN 0.776 nan 8.360 nan 0.000 0.459 314 Y N 0.590 120.901 120.300 0.017 0.000 2.070 314 Y HA -0.233 4.369 4.550 0.088 0.000 0.280 314 Y C 2.152 178.052 175.900 -0.001 0.000 1.148 314 Y CA 1.589 59.733 58.100 0.073 0.000 1.125 314 Y CB -0.514 38.005 38.460 0.098 0.000 0.975 314 Y HN 0.106 nan 8.280 nan 0.000 0.492 315 I N 0.892 121.144 120.570 -0.530 0.000 2.315 315 I HA -0.176 4.043 4.170 0.081 0.000 0.248 315 I C 2.471 178.111 176.117 -0.795 0.000 1.117 315 I CA 1.636 62.503 61.300 -0.722 0.000 1.404 315 I CB -0.771 37.098 38.000 -0.218 0.000 1.071 315 I HN 0.503 nan 8.210 nan 0.000 0.419 316 E N -0.221 119.504 120.200 -0.793 0.000 2.051 316 E HA -0.333 4.065 4.350 0.081 0.000 0.192 316 E C 2.292 178.551 176.600 -0.568 0.000 0.991 316 E CA 1.517 57.364 56.400 -0.923 0.000 0.799 316 E CB -0.461 28.692 29.700 -0.911 0.000 0.748 316 E HN 0.671 nan 8.360 nan 0.000 0.449 317 H N 0.904 119.719 119.070 -0.425 0.000 2.353 317 H HA -0.112 4.493 4.556 0.082 0.000 0.300 317 H C 2.302 177.454 175.328 -0.294 0.000 1.090 317 H CA 1.593 57.486 56.048 -0.258 0.000 1.327 317 H CB -0.036 29.627 29.762 -0.165 0.000 1.383 317 H HN 0.029 nan 8.280 nan 0.000 0.508 318 R N 0.952 121.196 120.500 -0.427 0.000 2.103 318 R HA -0.120 4.268 4.340 0.081 0.000 0.234 318 R C 2.488 178.561 176.300 -0.379 0.000 1.132 318 R CA 1.825 57.682 56.100 -0.404 0.000 0.925 318 R CB -0.887 29.119 30.300 -0.491 0.000 0.842 318 R HN 0.307 nan 8.270 nan 0.000 0.430 319 V N 1.417 121.047 119.914 -0.474 0.000 2.407 319 V HA -0.198 3.970 4.120 0.081 0.000 0.248 319 V C 2.429 178.376 176.094 -0.245 0.000 1.055 319 V CA 1.921 63.989 62.300 -0.386 0.000 1.049 319 V CB -0.392 30.990 31.823 -0.735 0.000 0.662 319 V HN 0.362 nan 8.190 nan 0.000 0.455 320 K N -0.639 119.589 120.400 -0.286 0.000 2.228 320 K HA -0.120 4.249 4.320 0.081 0.000 0.202 320 K C 2.256 178.895 176.600 0.066 0.000 1.051 320 K CA 0.692 56.962 56.287 -0.028 0.000 0.960 320 K CB -0.062 32.459 32.500 0.035 0.000 0.743 320 K HN 0.467 nan 8.250 nan 0.000 0.458 321 Q N 0.713 120.397 119.800 -0.194 0.000 2.119 321 Q HA -0.141 4.247 4.340 0.081 0.000 0.201 321 Q C 1.849 177.844 176.000 -0.009 0.000 0.972 321 Q CA 1.307 56.987 55.803 -0.204 0.000 0.847 321 Q CB 0.206 28.600 28.738 -0.573 0.000 0.903 321 Q HN 0.109 nan 8.270 nan 0.000 0.433 322 V N 0.788 120.687 119.914 -0.025 0.000 2.343 322 V HA -0.260 3.909 4.120 0.081 0.000 0.247 322 V C 2.459 178.600 176.094 0.078 0.000 1.051 322 V CA 2.143 64.458 62.300 0.025 0.000 1.036 322 V CB -0.753 31.084 31.823 0.024 0.000 0.654 322 V HN 0.363 nan 8.190 nan 0.000 0.451 323 R N -0.721 119.852 120.500 0.122 0.000 2.070 323 R HA -0.239 4.150 4.340 0.081 0.000 0.233 323 R C 2.390 178.786 176.300 0.159 0.000 1.137 323 R CA 2.125 58.326 56.100 0.169 0.000 0.945 323 R CB -0.638 29.804 30.300 0.236 0.000 0.845 323 R HN 0.549 nan 8.270 nan 0.000 0.430 324 Y N 1.146 121.463 120.300 0.029 0.000 2.062 324 Y HA -0.356 4.243 4.550 0.082 0.000 0.276 324 Y C 1.998 177.795 175.900 -0.173 0.000 1.189 324 Y CA 2.243 60.146 58.100 -0.328 0.000 1.130 324 Y CB -0.591 37.664 38.460 -0.340 0.000 0.959 324 Y HN 0.246 nan 8.280 nan 0.000 0.499 325 L N 0.496 121.738 121.223 0.030 0.000 2.012 325 L HA -0.054 4.335 4.340 0.081 0.000 0.210 325 L C 2.461 179.264 176.870 -0.110 0.000 1.073 325 L CA 2.447 57.257 54.840 -0.049 0.000 0.748 325 L CB -1.439 40.640 42.059 0.034 0.000 0.891 325 L HN 0.338 nan 8.230 nan 0.000 0.431 326 G N -1.303 107.466 108.800 -0.051 0.000 2.422 326 G HA2 -0.261 3.748 3.960 0.081 0.000 0.218 326 G HA3 -0.261 3.748 3.960 0.081 0.000 0.218 326 G C 1.259 176.119 174.900 -0.067 0.000 1.146 326 G CA 0.833 45.909 45.100 -0.039 0.000 0.769 326 G HN 0.436 nan 8.290 nan 0.000 0.547 327 D N 0.214 120.561 120.400 -0.087 0.000 2.117 327 D HA -0.050 4.638 4.640 0.081 0.000 0.197 327 D C 2.283 178.495 176.300 -0.148 0.000 0.987 327 D CA 0.905 54.859 54.000 -0.077 0.000 0.829 327 D CB -0.129 40.672 40.800 0.000 0.000 0.961 327 D HN 0.313 nan 8.370 nan 0.000 0.460 328 K N 0.087 120.322 120.400 -0.275 0.000 2.097 328 K HA -0.006 4.363 4.320 0.081 0.000 0.205 328 K C 2.147 178.654 176.600 -0.155 0.000 1.050 328 K CA 0.549 56.680 56.287 -0.260 0.000 0.938 328 K CB 0.016 32.283 32.500 -0.387 0.000 0.718 328 K HN 0.081 nan 8.250 nan 0.000 0.442 329 L N 0.424 121.568 121.223 -0.132 0.000 2.072 329 L HA -0.121 4.268 4.340 0.081 0.000 0.205 329 L C 2.568 179.365 176.870 -0.121 0.000 1.079 329 L CA 0.934 55.710 54.840 -0.106 0.000 0.752 329 L CB -0.363 41.651 42.059 -0.074 0.000 0.906 329 L HN 0.130 nan 8.230 nan 0.000 0.436 330 K N 0.591 120.933 120.400 -0.097 0.000 2.063 330 K HA -0.170 4.199 4.320 0.081 0.000 0.208 330 K C 2.048 178.596 176.600 -0.086 0.000 1.048 330 K CA 1.569 57.804 56.287 -0.086 0.000 0.928 330 K CB -0.095 32.373 32.500 -0.053 0.000 0.713 330 K HN 0.271 nan 8.250 nan 0.000 0.442 331 A N 0.499 123.273 122.820 -0.078 0.000 2.067 331 A HA -0.036 4.332 4.320 0.081 0.000 0.219 331 A C 1.954 179.500 177.584 -0.064 0.000 1.158 331 A CA 1.669 53.669 52.037 -0.062 0.000 0.661 331 A CB -0.247 18.718 19.000 -0.058 0.000 0.801 331 A HN 0.352 nan 8.150 nan 0.000 0.452 332 A N -1.985 120.784 122.820 -0.085 0.000 2.275 332 A HA 0.448 4.816 4.320 0.081 0.000 0.212 332 A C 1.635 179.157 177.584 -0.103 0.000 1.201 332 A CA 1.028 53.023 52.037 -0.070 0.000 0.843 332 A CB -0.685 18.281 19.000 -0.056 0.000 0.873 332 A HN 1.781 nan 8.150 nan 0.000 0.492 333 G N -1.098 107.610 108.800 -0.152 0.000 2.141 333 G HA2 -0.194 3.815 3.960 0.081 0.000 0.242 333 G HA3 -0.194 3.815 3.960 0.081 0.000 0.242 333 G C 0.145 174.719 174.900 -0.544 0.000 0.982 333 G CA 0.090 45.073 45.100 -0.195 0.000 0.662 333 G HN 0.771 nan 8.290 nan 0.000 0.527 334 V N 2.383 121.920 119.914 -0.629 0.000 2.555 334 V HA 0.386 4.554 4.120 0.081 0.000 0.286 334 V C -1.190 174.668 176.094 -0.393 0.000 1.044 334 V CA -1.084 60.705 62.300 -0.851 0.000 1.026 334 V CB 1.160 32.712 31.823 -0.452 0.000 0.981 334 V HN 0.249 nan 8.190 nan 0.000 0.480 335 P HA 0.316 nan 4.420 nan 0.000 0.276 335 P C -0.580 176.727 177.300 0.012 0.000 1.264 335 P CA 0.205 63.260 63.100 -0.074 0.000 0.769 335 P CB 0.440 32.147 31.700 0.011 0.000 0.840 336 I N 0.144 120.716 120.570 0.005 0.000 2.892 336 I HA 0.501 4.719 4.170 0.081 0.000 0.306 336 I C -0.227 175.913 176.117 0.038 0.000 1.078 336 I CA -1.690 59.635 61.300 0.042 0.000 1.032 336 I CB 2.007 40.023 38.000 0.026 0.000 1.229 336 I HN -0.116 nan 8.210 nan 0.000 0.435 337 V N 2.856 122.808 119.914 0.063 0.000 2.788 337 V HA 0.071 4.240 4.120 0.081 0.000 0.307 337 V C 0.339 176.431 176.094 -0.003 0.000 1.069 337 V CA 0.489 62.790 62.300 0.002 0.000 1.173 337 V CB 0.260 32.044 31.823 -0.065 0.000 0.925 337 V HN 0.811 nan 8.190 nan 0.000 0.492 338 E N 5.119 125.299 120.200 -0.032 0.000 2.392 338 E HA 0.481 4.879 4.350 0.081 0.000 0.269 338 E C -2.720 173.841 176.600 -0.065 0.000 0.924 338 E CA -2.070 54.309 56.400 -0.035 0.000 0.784 338 E CB 2.159 31.843 29.700 -0.027 0.000 1.292 338 E HN 0.426 nan 8.360 nan 0.000 0.447 339 P HA 0.026 nan 4.420 nan 0.000 0.274 339 P C -0.212 177.062 177.300 -0.044 0.000 1.231 339 P CA -0.366 62.699 63.100 -0.058 0.000 0.790 339 P CB 0.428 32.078 31.700 -0.085 0.000 0.951 340 V N 2.161 122.080 119.914 0.008 0.000 2.726 340 V HA 0.046 4.214 4.120 0.081 0.000 0.304 340 V C 1.670 177.799 176.094 0.059 0.000 1.115 340 V CA 1.238 63.570 62.300 0.052 0.000 1.264 340 V CB -0.804 31.071 31.823 0.087 0.000 0.867 340 V HN 0.843 nan 8.190 nan 0.000 0.498 341 G N 3.369 112.223 108.800 0.091 0.000 2.508 341 G HA2 0.441 4.449 3.960 0.081 0.000 0.278 341 G HA3 0.441 4.449 3.960 0.081 0.000 0.278 341 G C 1.088 176.180 174.900 0.320 0.000 1.389 341 G CA -0.104 45.070 45.100 0.123 0.000 1.050 341 G HN 0.988 nan 8.290 nan 0.000 0.522 342 G N -1.481 107.594 108.800 0.458 0.000 2.551 342 G HA2 0.048 4.057 3.960 0.081 0.000 0.216 342 G HA3 0.048 4.057 3.960 0.081 0.000 0.216 342 G C 1.158 176.253 174.900 0.325 0.000 1.137 342 G CA 1.414 46.812 45.100 0.497 0.000 0.798 342 G HN 0.759 nan 8.290 nan 0.000 0.536 343 H N -1.529 117.618 119.070 0.128 0.000 3.440 343 H HA 0.608 5.212 4.556 0.080 0.000 0.259 343 H C 0.379 175.725 175.328 0.030 0.000 1.120 343 H CA 0.444 56.535 56.048 0.072 0.000 1.191 343 H CB 0.139 29.947 29.762 0.075 0.000 1.537 343 H HN 0.305 nan 8.280 nan 0.000 0.547 344 A N 0.702 123.289 122.820 -0.388 0.000 2.610 344 A HA 0.566 4.935 4.320 0.081 0.000 0.291 344 A C -1.594 175.848 177.584 -0.237 0.000 1.086 344 A CA -0.453 51.328 52.037 -0.427 0.000 0.677 344 A CB 1.793 20.309 19.000 -0.807 0.000 1.278 344 A HN 0.035 nan 8.150 nan 0.000 0.414 345 V N 0.893 120.668 119.914 -0.231 0.000 2.435 345 V HA 0.550 4.719 4.120 0.081 0.000 0.290 345 V C -1.263 174.749 176.094 -0.137 0.000 1.030 345 V CA -0.173 62.075 62.300 -0.087 0.000 0.881 345 V CB 1.099 32.884 31.823 -0.063 0.000 0.983 345 V HN 0.639 nan 8.190 nan 0.000 0.445 346 F N 4.943 124.849 119.950 -0.073 0.000 2.388 346 F HA 0.527 5.103 4.527 0.081 0.000 0.358 346 F C 0.317 176.096 175.800 -0.035 0.000 1.122 346 F CA -0.569 57.394 58.000 -0.061 0.000 1.056 346 F CB 1.158 40.124 39.000 -0.058 0.000 1.155 346 F HN 0.209 nan 8.300 nan 0.000 0.461 347 L N 3.056 124.338 121.223 0.098 0.000 2.426 347 L HA 0.190 4.578 4.340 0.081 0.000 0.271 347 L C 0.211 177.156 176.870 0.124 0.000 1.169 347 L CA -0.279 54.621 54.840 0.100 0.000 0.836 347 L CB 0.412 42.495 42.059 0.040 0.000 1.112 347 L HN 0.472 nan 8.230 nan 0.000 0.465 348 D N 1.700 122.184 120.400 0.141 0.000 2.411 348 D HA 0.290 4.979 4.640 0.081 0.000 0.225 348 D C 0.464 176.873 176.300 0.182 0.000 1.156 348 D CA -0.156 53.921 54.000 0.128 0.000 0.874 348 D CB 1.840 42.700 40.800 0.100 0.000 1.034 348 D HN 0.607 nan 8.370 nan 0.000 0.502 349 A N 4.656 127.550 122.820 0.123 0.000 2.132 349 A HA -0.046 4.322 4.320 0.081 0.000 0.213 349 A C 2.041 179.703 177.584 0.130 0.000 1.154 349 A CA 0.375 52.480 52.037 0.113 0.000 0.753 349 A CB -0.104 18.896 19.000 0.000 0.000 0.826 349 A HN 0.613 nan 8.150 nan 0.000 0.469 350 R N -0.307 120.255 120.500 0.103 0.000 2.073 350 R HA -0.067 4.321 4.340 0.081 0.000 0.229 350 R C 2.030 178.401 176.300 0.118 0.000 1.120 350 R CA 1.485 57.634 56.100 0.082 0.000 0.967 350 R CB -0.318 30.018 30.300 0.061 0.000 0.862 350 R HN 0.355 nan 8.270 nan 0.000 0.436 351 R N -0.107 120.479 120.500 0.144 0.000 2.070 351 R HA -0.089 4.299 4.340 0.081 0.000 0.232 351 R C 2.140 178.588 176.300 0.247 0.000 1.138 351 R CA 1.995 58.189 56.100 0.157 0.000 0.936 351 R CB -0.747 29.633 30.300 0.134 0.000 0.839 351 R HN 0.166 nan 8.270 nan 0.000 0.429 352 F N 0.547 120.592 119.950 0.157 0.000 2.085 352 F HA -0.254 4.321 4.527 0.081 0.000 0.299 352 F C 0.707 176.625 175.800 0.196 0.000 1.096 352 F CA 1.059 59.206 58.000 0.247 0.000 1.227 352 F CB 0.016 39.124 39.000 0.179 0.000 0.983 352 F HN 0.071 nan 8.300 nan 0.000 0.482 353 C N 1.029 120.568 119.300 0.399 0.000 2.503 353 C HA 0.270 4.779 4.460 0.081 0.000 0.356 353 C C 1.282 176.310 174.990 0.063 0.000 1.168 353 C CA -0.828 58.325 59.018 0.225 0.000 1.655 353 C CB -0.993 26.765 27.740 0.030 0.000 1.660 353 C HN 0.414 nan 8.230 nan 0.000 0.484 354 E N 0.467 120.769 120.200 0.171 0.000 2.285 354 E HA -0.171 4.228 4.350 0.081 0.000 0.194 354 E C 1.515 178.161 176.600 0.077 0.000 0.997 354 E CA 1.141 57.599 56.400 0.095 0.000 0.845 354 E CB -0.074 29.684 29.700 0.097 0.000 0.782 354 E HN 0.961 nan 8.360 nan 0.000 0.491 355 H N 0.009 119.089 119.070 0.016 0.000 2.489 355 H HA 0.010 4.615 4.556 0.081 0.000 0.293 355 H C 0.438 175.766 175.328 0.001 0.000 1.066 355 H CA 0.203 56.253 56.048 0.003 0.000 1.305 355 H CB -0.320 29.440 29.762 -0.004 0.000 1.386 355 H HN 0.004 nan 8.280 nan 0.000 0.551 356 L N 1.695 122.675 121.223 -0.406 0.000 2.325 356 L HA 0.354 4.743 4.340 0.081 0.000 0.278 356 L C 0.373 177.155 176.870 -0.148 0.000 1.023 356 L CA -1.124 53.545 54.840 -0.284 0.000 0.811 356 L CB 1.885 43.719 42.059 -0.376 0.000 1.249 356 L HN 0.208 nan 8.230 nan 0.000 0.431 357 T N -2.268 112.218 114.554 -0.114 0.000 2.882 357 T HA 0.088 4.487 4.350 0.081 0.000 0.287 357 T C 0.696 175.339 174.700 -0.095 0.000 1.014 357 T CA -0.490 61.563 62.100 -0.079 0.000 1.049 357 T CB 1.341 70.170 68.868 -0.064 0.000 1.001 357 T HN 0.718 nan 8.240 nan 0.000 0.525 358 Q N 0.038 119.812 119.800 -0.044 0.000 2.368 358 Q HA -0.147 4.242 4.340 0.081 0.000 0.210 358 Q C 1.216 177.177 176.000 -0.065 0.000 0.982 358 Q CA 1.379 57.172 55.803 -0.016 0.000 0.884 358 Q CB -0.067 28.696 28.738 0.042 0.000 0.933 358 Q HN 0.716 nan 8.270 nan 0.000 0.460 359 D N 0.012 120.332 120.400 -0.134 0.000 2.317 359 D HA -0.100 4.589 4.640 0.081 0.000 0.211 359 D C 0.570 176.361 176.300 -0.848 0.000 0.966 359 D CA 0.736 54.553 54.000 -0.306 0.000 0.876 359 D CB 0.190 40.938 40.800 -0.086 0.000 0.927 359 D HN 0.419 nan 8.370 nan 0.000 0.519 360 E N 0.091 119.960 120.200 -0.551 0.000 2.465 360 E HA 0.021 4.420 4.350 0.081 0.000 0.191 360 E C -0.456 175.920 176.600 -0.373 0.000 1.053 360 E CA -0.282 55.822 56.400 -0.493 0.000 0.869 360 E CB 0.169 29.723 29.700 -0.244 0.000 0.977 360 E HN 0.052 nan 8.360 nan 0.000 0.483 361 F N -0.332 119.515 119.950 -0.173 0.000 2.905 361 F HA -0.159 4.417 4.527 0.081 0.000 0.311 361 F C -1.679 173.978 175.800 -0.238 0.000 1.005 361 F CA 0.160 58.008 58.000 -0.252 0.000 1.029 361 F CB -1.540 37.200 39.000 -0.433 0.000 1.151 361 F HN 0.185 nan 8.300 nan 0.000 0.805 362 P HA -0.195 nan 4.420 nan 0.000 0.215 362 P C 1.643 178.904 177.300 -0.065 0.000 1.157 362 P CA 2.469 65.532 63.100 -0.061 0.000 0.863 362 P CB 0.073 31.740 31.700 -0.055 0.000 0.787 363 A N -0.046 122.747 122.820 -0.044 0.000 1.858 363 A HA -0.252 4.116 4.320 0.081 0.000 0.216 363 A C 2.532 180.061 177.584 -0.092 0.000 1.190 363 A CA 2.226 54.227 52.037 -0.060 0.000 0.617 363 A CB -1.680 17.307 19.000 -0.022 0.000 0.827 363 A HN 0.135 nan 8.150 nan 0.000 0.443 364 Q N -0.232 119.492 119.800 -0.126 0.000 2.112 364 Q HA -0.167 4.221 4.340 0.081 0.000 0.206 364 Q C 2.340 178.227 176.000 -0.188 0.000 0.987 364 Q CA 2.161 57.847 55.803 -0.196 0.000 0.858 364 Q CB -0.400 28.068 28.738 -0.451 0.000 0.905 364 Q HN 0.624 nan 8.270 nan 0.000 0.420 365 S N -0.987 114.602 115.700 -0.185 0.000 2.382 365 S HA -0.128 4.390 4.470 0.081 0.000 0.228 365 S C 1.688 176.252 174.600 -0.060 0.000 1.027 365 S CA 1.095 59.224 58.200 -0.120 0.000 0.991 365 S CB -0.371 62.785 63.200 -0.073 0.000 0.823 365 S HN 0.433 nan 8.310 nan 0.000 0.469 366 L N 1.988 123.152 121.223 -0.100 0.000 2.017 366 L HA 0.132 4.521 4.340 0.081 0.000 0.208 366 L C 2.570 179.377 176.870 -0.103 0.000 1.073 366 L CA 2.174 56.923 54.840 -0.151 0.000 0.745 366 L CB -1.522 40.363 42.059 -0.289 0.000 0.894 366 L HN 0.328 nan 8.230 nan 0.000 0.432 367 A N -0.491 122.280 122.820 -0.083 0.000 1.908 367 A HA -0.170 4.199 4.320 0.081 0.000 0.218 367 A C 2.467 180.072 177.584 0.036 0.000 1.181 367 A CA 2.100 54.115 52.037 -0.037 0.000 0.627 367 A CB -1.229 17.746 19.000 -0.040 0.000 0.818 367 A HN 0.584 nan 8.150 nan 0.000 0.445 368 A N -1.022 121.834 122.820 0.059 0.000 1.908 368 A HA -0.125 4.243 4.320 0.081 0.000 0.218 368 A C 2.483 180.181 177.584 0.190 0.000 1.181 368 A CA 2.241 54.379 52.037 0.168 0.000 0.627 368 A CB -0.918 18.205 19.000 0.204 0.000 0.818 368 A HN 0.452 nan 8.150 nan 0.000 0.445 369 S N -0.602 115.165 115.700 0.112 0.000 2.387 369 S HA -0.044 4.475 4.470 0.081 0.000 0.226 369 S C 1.861 176.507 174.600 0.076 0.000 1.026 369 S CA 0.983 59.244 58.200 0.103 0.000 0.972 369 S CB -0.362 62.878 63.200 0.066 0.000 0.814 369 S HN 0.465 nan 8.310 nan 0.000 0.477 370 I N 0.643 121.241 120.570 0.047 0.000 2.163 370 I HA -0.210 4.008 4.170 0.081 0.000 0.243 370 I C 2.174 178.333 176.117 0.071 0.000 1.085 370 I CA 1.683 63.005 61.300 0.038 0.000 1.347 370 I CB -1.285 36.717 38.000 0.003 0.000 1.044 370 I HN 0.385 nan 8.210 nan 0.000 0.408 371 Y N 2.002 122.311 120.300 0.015 0.000 2.097 371 Y HA -0.234 4.364 4.550 0.080 0.000 0.282 371 Y C 2.627 178.558 175.900 0.051 0.000 1.152 371 Y CA 1.695 59.811 58.100 0.027 0.000 1.136 371 Y CB -0.725 37.751 38.460 0.026 0.000 0.975 371 Y HN -0.123 nan 8.280 nan 0.000 0.498 372 V N 0.875 120.748 119.914 -0.068 0.000 2.252 372 V HA -0.319 3.849 4.120 0.081 0.000 0.249 372 V C 2.289 178.297 176.094 -0.142 0.000 1.056 372 V CA 2.445 64.669 62.300 -0.127 0.000 1.022 372 V CB -0.605 31.264 31.823 0.077 0.000 0.641 372 V HN 0.429 nan 8.190 nan 0.000 0.445 373 E N 0.037 120.203 120.200 -0.056 0.000 2.285 373 E HA -0.072 4.327 4.350 0.081 0.000 0.194 373 E C 2.094 178.672 176.600 -0.037 0.000 0.997 373 E CA 1.579 57.960 56.400 -0.030 0.000 0.845 373 E CB -0.214 29.496 29.700 0.018 0.000 0.782 373 E HN 0.855 nan 8.360 nan 0.000 0.491 374 T N -4.733 109.789 114.554 -0.052 0.000 2.966 374 T HA 0.383 4.782 4.350 0.081 0.000 0.254 374 T C 1.487 176.202 174.700 0.026 0.000 0.961 374 T CA 0.471 62.574 62.100 0.004 0.000 0.915 374 T CB 0.903 69.786 68.868 0.025 0.000 1.186 374 T HN 0.178 nan 8.240 nan 0.000 0.505 375 G N 1.179 109.915 108.800 -0.106 0.000 2.141 375 G HA2 -0.176 3.832 3.960 0.081 0.000 0.231 375 G HA3 -0.176 3.832 3.960 0.081 0.000 0.231 375 G C -0.070 174.951 174.900 0.202 0.000 0.984 375 G CA -0.114 44.973 45.100 -0.023 0.000 0.660 375 G HN 0.739 nan 8.290 nan 0.000 0.525 376 V N 0.918 120.910 119.914 0.131 0.000 2.439 376 V HA 0.624 4.792 4.120 0.081 0.000 0.282 376 V C 0.795 176.973 176.094 0.140 0.000 1.039 376 V CA -0.547 61.789 62.300 0.060 0.000 0.913 376 V CB 1.561 33.353 31.823 -0.052 0.000 0.983 376 V HN 0.538 nan 8.190 nan 0.000 0.460 377 R N 3.578 124.102 120.500 0.040 0.000 2.368 377 R HA 0.636 5.025 4.340 0.081 0.000 0.302 377 R C -0.062 176.182 176.300 -0.093 0.000 1.002 377 R CA -0.050 56.029 56.100 -0.034 0.000 0.929 377 R CB 1.230 31.461 30.300 -0.115 0.000 1.073 377 R HN 0.916 nan 8.270 nan 0.000 0.464 378 S N 3.793 119.433 115.700 -0.099 0.000 2.704 378 S HA 0.476 4.994 4.470 0.081 0.000 0.296 378 S C -0.569 173.944 174.600 -0.145 0.000 1.138 378 S CA -1.115 57.004 58.200 -0.135 0.000 0.875 378 S CB 1.416 64.541 63.200 -0.126 0.000 1.151 378 S HN 0.709 nan 8.310 nan 0.000 0.500 379 M N 1.746 121.257 119.600 -0.148 0.000 2.300 379 M HA 0.428 4.956 4.480 0.081 0.000 0.348 379 M C -0.339 175.939 176.300 -0.036 0.000 1.151 379 M CA -0.331 54.907 55.300 -0.104 0.000 1.046 379 M CB 1.358 33.902 32.600 -0.095 0.000 1.647 379 M HN 0.852 nan 8.290 nan 0.000 0.451 380 E N 3.990 124.213 120.200 0.038 0.000 2.338 380 E HA 0.157 4.555 4.350 0.081 0.000 0.272 380 E C -1.111 175.502 176.600 0.021 0.000 1.029 380 E CA 0.088 56.503 56.400 0.026 0.000 0.872 380 E CB 0.694 30.418 29.700 0.039 0.000 1.015 380 E HN 0.586 nan 8.360 nan 0.000 0.417 381 R N 2.974 123.488 120.500 0.023 0.000 2.585 381 R HA 0.400 4.788 4.340 0.081 0.000 0.278 381 R C -0.092 176.231 176.300 0.038 0.000 1.663 381 R CA -0.295 55.825 56.100 0.032 0.000 1.592 381 R CB 1.045 31.418 30.300 0.120 0.000 1.200 381 R HN 0.711 nan 8.270 nan 0.000 0.611 382 G N -0.017 108.795 108.800 0.020 0.000 2.793 382 G HA2 0.141 4.149 3.960 0.081 0.000 0.248 382 G HA3 0.141 4.149 3.960 0.081 0.000 0.248 382 G C 0.508 175.437 174.900 0.048 0.000 1.198 382 G CA -0.534 44.589 45.100 0.038 0.000 0.865 382 G HN 0.250 nan 8.290 nan 0.000 0.534 383 I N 0.584 121.196 120.570 0.070 0.000 2.194 383 I HA -0.146 4.073 4.170 0.081 0.000 0.246 383 I C 2.346 178.497 176.117 0.056 0.000 1.093 383 I CA 1.302 62.658 61.300 0.094 0.000 1.355 383 I CB -0.022 38.057 38.000 0.131 0.000 1.046 383 I HN 0.314 nan 8.210 nan 0.000 0.413 384 I N 0.493 121.048 120.570 -0.024 0.000 2.264 384 I HA -0.237 3.982 4.170 0.081 0.000 0.248 384 I C 2.265 178.465 176.117 0.140 0.000 1.111 384 I CA 1.492 62.788 61.300 -0.008 0.000 1.382 384 I CB -1.454 36.505 38.000 -0.068 0.000 1.060 384 I HN 0.276 nan 8.210 nan 0.000 0.418 385 S N 0.625 116.376 115.700 0.085 0.000 2.593 385 S HA 0.257 4.776 4.470 0.081 0.000 0.217 385 S C 1.913 176.545 174.600 0.053 0.000 0.966 385 S CA 0.491 58.707 58.200 0.027 0.000 0.914 385 S CB 0.267 63.301 63.200 -0.278 0.000 0.776 385 S HN 0.475 nan 8.310 nan 0.000 0.523 386 A N 1.372 124.250 122.820 0.097 0.000 2.030 386 A HA 0.577 4.946 4.320 0.081 0.000 0.215 386 A C 1.339 179.033 177.584 0.183 0.000 1.164 386 A CA 0.591 52.682 52.037 0.092 0.000 0.697 386 A CB -0.702 18.373 19.000 0.125 0.000 0.827 386 A HN 0.851 nan 8.150 nan 0.000 0.457 387 G N -1.108 107.847 108.800 0.258 0.000 2.795 387 G HA2 -0.141 3.868 3.960 0.081 0.000 0.664 387 G HA3 -0.141 3.868 3.960 0.081 0.000 0.664 387 G C -0.333 174.814 174.900 0.412 0.000 1.381 387 G CA -0.167 45.112 45.100 0.298 0.000 0.853 387 G HN 0.638 nan 8.290 nan 0.000 0.545 388 R N -0.081 120.564 120.500 0.241 0.000 2.596 388 R HA 0.388 4.776 4.340 0.081 0.000 0.267 388 R C 0.379 176.616 176.300 -0.104 0.000 1.026 388 R CA -0.847 55.306 56.100 0.088 0.000 1.087 388 R CB 0.741 31.081 30.300 0.066 0.000 1.132 388 R HN 0.595 nan 8.270 nan 0.000 0.531 389 N N 1.532 120.043 118.700 -0.315 0.000 2.422 389 N HA 0.015 4.804 4.740 0.081 0.000 0.264 389 N C -0.173 175.275 175.510 -0.104 0.000 1.063 389 N CA 0.124 53.001 53.050 -0.287 0.000 0.959 389 N CB 0.786 39.088 38.487 -0.309 0.000 1.087 389 N HN 0.508 nan 8.380 nan 0.000 0.483 390 N N 2.526 121.201 118.700 -0.043 0.000 2.457 390 N HA -0.059 4.730 4.740 0.081 0.000 0.180 390 N C 1.412 176.903 175.510 -0.031 0.000 1.050 390 N CA 0.675 53.706 53.050 -0.030 0.000 0.906 390 N CB 0.524 39.004 38.487 -0.012 0.000 0.968 390 N HN 0.396 nan 8.380 nan 0.000 0.445 391 V N -0.142 119.754 119.914 -0.031 0.000 2.346 391 V HA -0.068 4.101 4.120 0.081 0.000 0.244 391 V C 2.196 178.269 176.094 -0.034 0.000 1.037 391 V CA 1.479 63.763 62.300 -0.026 0.000 1.029 391 V CB -1.069 30.744 31.823 -0.017 0.000 0.663 391 V HN 0.168 nan 8.190 nan 0.000 0.454 392 T N -0.095 114.431 114.554 -0.048 0.000 2.809 392 T HA 0.264 4.662 4.350 0.081 0.000 0.260 392 T C 1.699 176.364 174.700 -0.058 0.000 1.039 392 T CA 1.685 63.754 62.100 -0.052 0.000 1.141 392 T CB -0.239 68.588 68.868 -0.068 0.000 0.869 392 T HN 0.916 nan 8.240 nan 0.000 0.437 393 G N 1.249 110.007 108.800 -0.070 0.000 2.194 393 G HA2 -0.182 3.827 3.960 0.081 0.000 0.236 393 G HA3 -0.182 3.827 3.960 0.081 0.000 0.236 393 G C -0.111 174.736 174.900 -0.089 0.000 0.987 393 G CA -0.201 44.857 45.100 -0.069 0.000 0.635 393 G HN 0.526 nan 8.290 nan 0.000 0.520 394 E N 1.271 121.407 120.200 -0.108 0.000 2.277 394 E HA 0.381 4.780 4.350 0.081 0.000 0.274 394 E C -0.061 176.485 176.600 -0.090 0.000 1.022 394 E CA -0.933 55.384 56.400 -0.139 0.000 0.853 394 E CB 0.634 30.265 29.700 -0.115 0.000 1.086 394 E HN 0.462 nan 8.360 nan 0.000 0.397 395 H N 1.263 120.360 119.070 0.045 0.000 3.038 395 H HA -0.018 4.586 4.556 0.081 0.000 0.338 395 H C -0.250 175.106 175.328 0.047 0.000 1.041 395 H CA 0.623 56.729 56.048 0.097 0.000 1.394 395 H CB -0.018 29.871 29.762 0.212 0.000 1.357 395 H HN 0.376 nan 8.280 nan 0.000 0.600 396 H N 2.384 121.591 119.070 0.228 0.000 2.944 396 H HA 0.164 4.769 4.556 0.081 0.000 0.278 396 H C 0.424 175.850 175.328 0.163 0.000 1.083 396 H CA -0.146 55.994 56.048 0.153 0.000 1.479 396 H CB 0.176 30.007 29.762 0.115 0.000 1.486 396 H HN 0.333 nan 8.280 nan 0.000 0.493 397 R N 5.390 126.039 120.500 0.247 0.000 2.205 397 R HA 0.211 4.599 4.340 0.081 0.000 0.342 397 R C -2.300 174.092 176.300 0.154 0.000 1.058 397 R CA -1.854 54.364 56.100 0.197 0.000 0.904 397 R CB 0.288 30.691 30.300 0.172 0.000 1.089 397 R HN 0.497 nan 8.270 nan 0.000 0.471 398 P HA 0.074 nan 4.420 nan 0.000 0.279 398 P C -0.199 177.151 177.300 0.085 0.000 1.239 398 P CA -0.520 62.644 63.100 0.107 0.000 0.789 398 P CB 1.551 33.305 31.700 0.090 0.000 0.933 399 K N 2.775 123.221 120.400 0.076 0.000 2.057 399 K HA -0.036 4.332 4.320 0.081 0.000 0.207 399 K C 0.496 177.126 176.600 0.050 0.000 1.049 399 K CA 0.988 57.312 56.287 0.063 0.000 0.931 399 K CB -0.273 32.267 32.500 0.066 0.000 0.714 399 K HN 0.403 nan 8.250 nan 0.000 0.440 400 L N 2.021 123.268 121.223 0.041 0.000 2.265 400 L HA 0.188 4.576 4.340 0.081 0.000 0.288 400 L C -0.635 176.259 176.870 0.040 0.000 1.058 400 L CA -0.455 54.399 54.840 0.024 0.000 0.809 400 L CB 1.378 43.429 42.059 -0.014 0.000 1.179 400 L HN 0.143 nan 8.230 nan 0.000 0.429 401 E N 2.982 123.210 120.200 0.047 0.000 2.916 401 E HA 0.229 4.627 4.350 0.081 0.000 0.217 401 E C -0.668 175.967 176.600 0.058 0.000 1.100 401 E CA -0.507 55.925 56.400 0.052 0.000 0.891 401 E CB 0.634 30.365 29.700 0.051 0.000 1.311 401 E HN 0.541 nan 8.360 nan 0.000 0.421 402 T N -0.963 113.636 114.554 0.075 0.000 2.932 402 T HA 0.681 5.079 4.350 0.081 0.000 0.289 402 T C -0.354 174.391 174.700 0.076 0.000 1.039 402 T CA -0.880 61.287 62.100 0.111 0.000 1.024 402 T CB 1.520 70.534 68.868 0.243 0.000 1.090 402 T HN -0.010 nan 8.240 nan 0.000 0.496 403 V N 2.340 122.276 119.914 0.037 0.000 2.357 403 V HA 0.549 4.717 4.120 0.081 0.000 0.284 403 V C 0.315 176.341 176.094 -0.114 0.000 1.018 403 V CA -0.934 61.338 62.300 -0.047 0.000 0.841 403 V CB 1.113 32.876 31.823 -0.100 0.000 0.991 403 V HN 0.956 nan 8.190 nan 0.000 0.437 404 R N 5.083 125.451 120.500 -0.220 0.000 2.294 404 R HA 0.595 4.983 4.340 0.081 0.000 0.319 404 R C -1.241 174.828 176.300 -0.385 0.000 0.984 404 R CA -0.699 55.083 56.100 -0.529 0.000 0.861 404 R CB 1.026 30.849 30.300 -0.795 0.000 1.104 404 R HN 0.721 nan 8.270 nan 0.000 0.451 405 L N 5.205 126.189 121.223 -0.398 0.000 2.353 405 L HA 0.286 4.674 4.340 0.081 0.000 0.269 405 L C -0.394 176.305 176.870 -0.286 0.000 1.085 405 L CA -0.473 54.203 54.840 -0.273 0.000 0.938 405 L CB 1.329 43.266 42.059 -0.203 0.000 1.312 405 L HN 0.664 nan 8.230 nan 0.000 0.429 406 T N 2.301 116.709 114.554 -0.244 0.000 2.767 406 T HA 0.494 4.892 4.350 0.081 0.000 0.288 406 T C 0.148 174.801 174.700 -0.078 0.000 0.963 406 T CA -0.482 61.507 62.100 -0.186 0.000 1.019 406 T CB 1.667 70.458 68.868 -0.127 0.000 0.923 406 T HN 0.130 nan 8.240 nan 0.000 0.468 407 I N 4.654 125.207 120.570 -0.028 0.000 2.328 407 I HA 0.309 4.528 4.170 0.081 0.000 0.287 407 I C -2.395 173.785 176.117 0.105 0.000 1.012 407 I CA -3.285 58.042 61.300 0.045 0.000 1.195 407 I CB 0.526 38.541 38.000 0.024 0.000 1.350 407 I HN 0.297 nan 8.210 nan 0.000 0.464 408 P HA 0.123 nan 4.420 nan 0.000 0.266 408 P C -0.344 177.016 177.300 0.099 0.000 1.195 408 P CA -0.191 62.974 63.100 0.109 0.000 0.768 408 P CB 0.441 32.192 31.700 0.084 0.000 0.838 409 R N 3.077 123.633 120.500 0.094 0.000 2.401 409 R HA 0.210 4.599 4.340 0.081 0.000 0.299 409 R C 0.773 177.115 176.300 0.069 0.000 1.064 409 R CA -0.159 56.024 56.100 0.138 0.000 1.000 409 R CB -0.045 30.381 30.300 0.211 0.000 0.973 409 R HN 0.445 nan 8.270 nan 0.000 0.438 410 R N 0.565 121.129 120.500 0.106 0.000 3.936 410 R HA -0.192 4.196 4.340 0.081 0.000 0.366 410 R C 0.409 176.652 176.300 -0.094 0.000 1.158 410 R CA 0.533 56.622 56.100 -0.019 0.000 0.969 410 R CB -2.138 27.966 30.300 -0.327 0.000 1.504 410 R HN 0.447 nan 8.270 nan 0.000 0.538 411 V N -0.960 118.875 119.914 -0.131 0.000 2.672 411 V HA 0.067 4.235 4.120 0.081 0.000 0.242 411 V C 0.746 176.560 176.094 -0.466 0.000 1.059 411 V CA 1.361 63.419 62.300 -0.403 0.000 1.081 411 V CB -0.070 31.320 31.823 -0.723 0.000 0.752 411 V HN 0.155 nan 8.190 nan 0.000 0.472 412 Y N 0.341 120.686 120.300 0.076 0.000 2.567 412 Y HA 0.586 5.187 4.550 0.085 0.000 0.333 412 Y C 0.778 176.811 175.900 0.222 0.000 1.106 412 Y CA -0.696 57.498 58.100 0.157 0.000 1.157 412 Y CB 1.148 39.597 38.460 -0.018 0.000 1.277 412 Y HN 0.080 nan 8.280 nan 0.000 0.490 413 T N -3.347 111.506 114.554 0.498 0.000 2.876 413 T HA 0.262 4.660 4.350 0.081 0.000 0.277 413 T C 0.241 174.898 174.700 -0.071 0.000 0.997 413 T CA -0.179 61.966 62.100 0.076 0.000 0.966 413 T CB 0.347 69.185 68.868 -0.049 0.000 1.312 413 T HN 0.500 nan 8.240 nan 0.000 0.598 414 Y N -0.191 120.053 120.300 -0.094 0.000 2.420 414 Y HA 0.301 4.901 4.550 0.082 0.000 0.292 414 Y C 2.924 178.734 175.900 -0.150 0.000 1.119 414 Y CA 0.816 58.764 58.100 -0.253 0.000 1.229 414 Y CB -0.860 37.306 38.460 -0.490 0.000 1.026 414 Y HN 0.775 nan 8.280 nan 0.000 0.554 415 A N -0.439 122.379 122.820 -0.004 0.000 1.933 415 A HA -0.221 4.147 4.320 0.081 0.000 0.218 415 A C 1.687 179.258 177.584 -0.021 0.000 1.175 415 A CA 1.871 53.885 52.037 -0.038 0.000 0.628 415 A CB -0.985 17.936 19.000 -0.132 0.000 0.814 415 A HN 0.608 nan 8.150 nan 0.000 0.444 416 H N -1.496 117.596 119.070 0.036 0.000 2.387 416 H HA -0.087 4.517 4.556 0.080 0.000 0.299 416 H C 2.065 177.356 175.328 -0.062 0.000 1.090 416 H CA 1.360 57.375 56.048 -0.055 0.000 1.332 416 H CB -0.075 29.661 29.762 -0.045 0.000 1.386 416 H HN 0.301 nan 8.280 nan 0.000 0.516 417 M N 0.528 120.205 119.600 0.129 0.000 2.213 417 M HA -0.145 4.383 4.480 0.081 0.000 0.263 417 M C 1.282 177.677 176.300 0.157 0.000 1.062 417 M CA 1.133 56.519 55.300 0.143 0.000 1.105 417 M CB -0.447 32.313 32.600 0.268 0.000 1.385 417 M HN 0.270 nan 8.290 nan 0.000 0.417 418 D N 0.071 120.575 120.400 0.174 0.000 2.117 418 D HA -0.083 4.605 4.640 0.081 0.000 0.198 418 D C 2.299 178.649 176.300 0.084 0.000 0.982 418 D CA 0.964 55.046 54.000 0.135 0.000 0.828 418 D CB -0.223 40.656 40.800 0.132 0.000 0.967 418 D HN 0.117 nan 8.370 nan 0.000 0.464 419 V N 0.959 120.922 119.914 0.081 0.000 2.231 419 V HA -0.275 3.893 4.120 0.081 0.000 0.248 419 V C 2.705 178.823 176.094 0.039 0.000 1.054 419 V CA 1.448 63.794 62.300 0.076 0.000 1.015 419 V CB -0.723 31.163 31.823 0.104 0.000 0.638 419 V HN 0.047 nan 8.190 nan 0.000 0.444 420 V N 0.355 120.269 119.914 0.000 0.000 2.231 420 V HA -0.325 3.843 4.120 0.081 0.000 0.248 420 V C 2.718 178.818 176.094 0.010 0.000 1.054 420 V CA 2.379 64.668 62.300 -0.019 0.000 1.015 420 V CB -1.510 30.279 31.823 -0.058 0.000 0.638 420 V HN 0.577 nan 8.190 nan 0.000 0.444 421 A N 0.208 123.038 122.820 0.016 0.000 1.859 421 A HA -0.308 4.060 4.320 0.081 0.000 0.217 421 A C 2.001 179.602 177.584 0.029 0.000 1.198 421 A CA 2.317 54.358 52.037 0.008 0.000 0.629 421 A CB -0.928 18.063 19.000 -0.016 0.000 0.830 421 A HN 0.576 nan 8.150 nan 0.000 0.446 422 D N -0.464 119.958 120.400 0.038 0.000 2.116 422 D HA -0.123 4.565 4.640 0.081 0.000 0.193 422 D C 2.046 178.385 176.300 0.065 0.000 0.998 422 D CA 1.647 55.677 54.000 0.049 0.000 0.836 422 D CB -0.845 39.985 40.800 0.051 0.000 0.951 422 D HN 0.469 nan 8.370 nan 0.000 0.449 423 G N 0.814 109.653 108.800 0.064 0.000 2.404 423 G HA2 -0.177 3.832 3.960 0.081 0.000 0.215 423 G HA3 -0.177 3.832 3.960 0.081 0.000 0.215 423 G C 1.783 176.749 174.900 0.110 0.000 1.174 423 G CA 0.326 45.471 45.100 0.074 0.000 0.780 423 G HN 0.280 nan 8.290 nan 0.000 0.537 424 I N 0.617 121.252 120.570 0.108 0.000 2.361 424 I HA -0.124 4.094 4.170 0.081 0.000 0.251 424 I C 2.565 178.833 176.117 0.252 0.000 1.133 424 I CA 0.803 62.213 61.300 0.182 0.000 1.413 424 I CB -0.252 37.829 38.000 0.134 0.000 1.073 424 I HN 0.175 nan 8.210 nan 0.000 0.424 425 I N 1.364 122.025 120.570 0.151 0.000 2.353 425 I HA -0.250 3.968 4.170 0.081 0.000 0.248 425 I C 2.681 178.898 176.117 0.167 0.000 1.119 425 I CA 1.218 62.598 61.300 0.134 0.000 1.417 425 I CB -0.348 37.689 38.000 0.062 0.000 1.078 425 I HN 0.303 nan 8.210 nan 0.000 0.421 426 K N 1.681 122.173 120.400 0.154 0.000 2.217 426 K HA -0.085 4.283 4.320 0.081 0.000 0.202 426 K C 1.978 178.722 176.600 0.238 0.000 1.051 426 K CA 1.068 57.456 56.287 0.168 0.000 0.952 426 K CB -0.209 32.377 32.500 0.143 0.000 0.736 426 K HN 0.270 nan 8.250 nan 0.000 0.453 427 L N 0.173 121.553 121.223 0.262 0.000 2.056 427 L HA -0.140 4.249 4.340 0.081 0.000 0.207 427 L C 2.621 179.701 176.870 0.350 0.000 1.078 427 L CA 1.188 56.220 54.840 0.320 0.000 0.749 427 L CB -0.633 41.626 42.059 0.334 0.000 0.901 427 L HN 0.155 nan 8.230 nan 0.000 0.433 428 Y N 1.108 121.514 120.300 0.178 0.000 2.165 428 Y HA -0.335 4.264 4.550 0.081 0.000 0.286 428 Y C 2.684 178.471 175.900 -0.187 0.000 1.155 428 Y CA 1.718 59.688 58.100 -0.217 0.000 1.164 428 Y CB -0.317 37.897 38.460 -0.410 0.000 0.978 428 Y HN 0.170 nan 8.280 nan 0.000 0.513 429 Q N -1.276 118.426 119.800 -0.163 0.000 2.248 429 Q HA -0.216 4.173 4.340 0.081 0.000 0.208 429 Q C 0.328 175.949 176.000 -0.632 0.000 0.984 429 Q CA 1.951 57.526 55.803 -0.380 0.000 0.875 429 Q CB -0.146 28.405 28.738 -0.312 0.000 0.910 429 Q HN 0.664 nan 8.270 nan 0.000 0.433 430 H N -1.411 117.597 119.070 -0.102 0.000 2.562 430 H HA 0.108 4.712 4.556 0.081 0.000 0.249 430 H C 0.609 175.883 175.328 -0.090 0.000 1.195 430 H CA -0.293 55.697 56.048 -0.096 0.000 0.938 430 H CB 0.418 30.151 29.762 -0.048 0.000 1.891 430 H HN 0.149 nan 8.280 nan 0.000 0.595 431 K N 0.381 120.725 120.400 -0.095 0.000 2.160 431 K HA -0.215 4.153 4.320 0.081 0.000 0.206 431 K C 0.677 177.228 176.600 -0.082 0.000 1.047 431 K CA 1.739 58.036 56.287 0.015 0.000 0.930 431 K CB 0.088 32.526 32.500 -0.104 0.000 0.720 431 K HN 0.244 nan 8.250 nan 0.000 0.450 432 E N 1.578 121.591 120.200 -0.312 0.000 2.204 432 E HA -0.141 4.257 4.350 0.081 0.000 0.195 432 E C 1.181 177.528 176.600 -0.422 0.000 0.990 432 E CA 1.408 57.413 56.400 -0.657 0.000 0.821 432 E CB -0.135 29.331 29.700 -0.391 0.000 0.750 432 E HN 0.422 nan 8.360 nan 0.000 0.477 433 D N 0.035 120.350 120.400 -0.141 0.000 2.363 433 D HA -0.020 4.669 4.640 0.081 0.000 0.226 433 D C 0.102 176.400 176.300 -0.004 0.000 1.020 433 D CA 0.287 54.249 54.000 -0.063 0.000 0.892 433 D CB -0.083 40.694 40.800 -0.039 0.000 0.900 433 D HN 0.244 nan 8.370 nan 0.000 0.531 434 I N 2.276 122.911 120.570 0.109 0.000 2.483 434 I HA -0.010 4.208 4.170 0.081 0.000 0.291 434 I C 0.862 177.066 176.117 0.144 0.000 1.112 434 I CA -0.049 61.340 61.300 0.147 0.000 1.350 434 I CB 0.277 38.417 38.000 0.235 0.000 1.419 434 I HN -0.330 nan 8.210 nan 0.000 0.523 435 R N 4.281 124.755 120.500 -0.044 0.000 2.707 435 R HA 0.428 4.816 4.340 0.081 0.000 0.270 435 R C 0.624 176.951 176.300 0.046 0.000 1.083 435 R CA -0.441 55.627 56.100 -0.053 0.000 1.182 435 R CB 0.346 30.460 30.300 -0.310 0.000 1.084 435 R HN 0.696 nan 8.270 nan 0.000 0.528 436 G N 0.564 109.386 108.800 0.037 0.000 2.557 436 G HA2 0.535 4.544 3.960 0.081 0.000 0.292 436 G HA3 0.535 4.544 3.960 0.081 0.000 0.292 436 G C -0.734 174.193 174.900 0.045 0.000 1.237 436 G CA -0.821 44.271 45.100 -0.013 0.000 0.978 436 G HN 0.284 nan 8.290 nan 0.000 0.498 437 L N -0.627 120.572 121.223 -0.040 0.000 2.354 437 L HA 0.543 4.931 4.340 0.081 0.000 0.269 437 L C -0.235 176.711 176.870 0.127 0.000 1.005 437 L CA -1.047 53.786 54.840 -0.012 0.000 0.819 437 L CB 2.516 44.428 42.059 -0.245 0.000 1.311 437 L HN 0.633 nan 8.230 nan 0.000 0.423 438 K N 0.551 121.085 120.400 0.224 0.000 2.208 438 K HA 0.619 4.987 4.320 0.081 0.000 0.247 438 K C -1.009 175.869 176.600 0.464 0.000 0.953 438 K CA -0.724 55.749 56.287 0.311 0.000 0.837 438 K CB 1.334 33.963 32.500 0.216 0.000 1.131 438 K HN 0.050 nan 8.250 nan 0.000 0.431 439 F N 2.072 122.322 119.950 0.501 0.000 2.572 439 F HA 0.067 4.642 4.527 0.080 0.000 0.370 439 F C 1.390 177.251 175.800 0.102 0.000 1.103 439 F CA -0.386 57.718 58.000 0.174 0.000 1.286 439 F CB 0.431 39.497 39.000 0.110 0.000 1.105 439 F HN 0.577 nan 8.300 nan 0.000 0.583 440 I N 0.902 121.617 120.570 0.241 0.000 4.139 440 I HA 0.306 4.524 4.170 0.081 0.000 0.335 440 I C -0.973 175.267 176.117 0.205 0.000 1.327 440 I CA -0.128 61.288 61.300 0.194 0.000 1.112 440 I CB 0.572 38.667 38.000 0.158 0.000 1.058 440 I HN 0.434 nan 8.210 nan 0.000 0.396 441 Y N 1.889 122.197 120.300 0.013 0.000 2.333 441 Y HA 0.514 5.112 4.550 0.080 0.000 0.319 441 Y C -1.701 174.112 175.900 -0.145 0.000 1.200 441 Y CA -0.997 57.065 58.100 -0.064 0.000 1.084 441 Y CB 1.170 39.588 38.460 -0.069 0.000 1.268 441 Y HN 0.230 nan 8.280 nan 0.000 0.422 442 E N 8.127 127.783 120.200 -0.908 0.000 2.241 442 E HA 0.582 4.980 4.350 0.081 0.000 0.263 442 E C -2.906 173.143 176.600 -0.917 0.000 0.882 442 E CA -2.303 53.498 56.400 -0.998 0.000 0.769 442 E CB 1.910 30.890 29.700 -1.200 0.000 1.185 442 E HN 0.449 nan 8.360 nan 0.000 0.415 443 P HA 0.204 nan 4.420 nan 0.000 0.277 443 P C 0.010 177.137 177.300 -0.289 0.000 1.240 443 P CA -0.447 62.378 63.100 -0.459 0.000 0.798 443 P CB 1.066 32.591 31.700 -0.291 0.000 0.979 444 K N 0.051 120.340 120.400 -0.186 0.000 2.026 444 K HA -0.136 4.232 4.320 0.081 0.000 0.208 444 K C 0.835 177.371 176.600 -0.107 0.000 1.048 444 K CA 1.457 57.667 56.287 -0.129 0.000 0.929 444 K CB 0.020 32.470 32.500 -0.084 0.000 0.713 444 K HN 0.413 nan 8.250 nan 0.000 0.439 445 Q N -0.681 119.053 119.800 -0.110 0.000 2.456 445 Q HA 0.298 4.686 4.340 0.081 0.000 0.283 445 Q C -1.256 174.649 176.000 -0.159 0.000 1.084 445 Q CA -0.675 55.066 55.803 -0.104 0.000 0.801 445 Q CB 1.559 30.252 28.738 -0.075 0.000 1.434 445 Q HN 0.076 nan 8.270 nan 0.000 0.419 446 L N 1.665 122.776 121.223 -0.186 0.000 3.601 446 L HA -0.234 4.155 4.340 0.081 0.000 0.469 446 L C 1.099 177.693 176.870 -0.460 0.000 1.294 446 L CA 1.360 55.967 54.840 -0.388 0.000 0.829 446 L CB -0.488 41.303 42.059 -0.447 0.000 1.628 446 L HN 0.848 nan 8.230 nan 0.000 0.868 447 R N 0.316 120.675 120.500 -0.235 0.000 2.120 447 R HA -0.205 4.183 4.340 0.081 0.000 0.234 447 R C 1.975 178.212 176.300 -0.104 0.000 1.123 447 R CA 2.292 58.297 56.100 -0.157 0.000 0.975 447 R CB -0.841 29.410 30.300 -0.083 0.000 0.866 447 R HN 0.697 nan 8.270 nan 0.000 0.446 448 F N -0.524 119.420 119.950 -0.011 0.000 2.171 448 F HA -0.006 4.569 4.527 0.080 0.000 0.300 448 F C 2.108 177.846 175.800 -0.103 0.000 1.090 448 F CA 0.307 58.300 58.000 -0.010 0.000 1.293 448 F CB -1.049 37.938 39.000 -0.022 0.000 1.013 448 F HN -0.087 nan 8.300 nan 0.000 0.486 449 F N 2.510 121.940 119.950 -0.867 0.000 2.126 449 F HA -0.114 4.461 4.527 0.080 0.000 0.299 449 F C 2.018 177.661 175.800 -0.262 0.000 1.096 449 F CA 2.294 59.858 58.000 -0.728 0.000 1.255 449 F CB -0.520 37.981 39.000 -0.832 0.000 0.997 449 F HN 0.159 nan 8.300 nan 0.000 0.479 450 T N -2.356 112.099 114.554 -0.164 0.000 3.058 450 T HA 0.572 4.970 4.350 0.081 0.000 0.278 450 T C 0.590 175.291 174.700 0.001 0.000 0.974 450 T CA 0.144 62.181 62.100 -0.105 0.000 0.893 450 T CB -0.672 68.206 68.868 0.016 0.000 1.138 450 T HN 0.278 nan 8.240 nan 0.000 0.529 451 A N 2.153 124.933 122.820 -0.066 0.000 2.520 451 A HA 0.550 4.919 4.320 0.081 0.000 0.235 451 A C 0.352 177.825 177.584 -0.184 0.000 1.065 451 A CA -0.043 51.903 52.037 -0.151 0.000 0.764 451 A CB 0.175 19.097 19.000 -0.129 0.000 1.002 451 A HN 0.568 nan 8.150 nan 0.000 0.502 452 R N -0.158 120.200 120.500 -0.236 0.000 2.807 452 R HA 0.743 5.132 4.340 0.081 0.000 0.276 452 R C -1.584 174.472 176.300 -0.406 0.000 0.979 452 R CA -0.445 55.544 56.100 -0.185 0.000 0.928 452 R CB 1.660 31.975 30.300 0.025 0.000 1.191 452 R HN 0.623 nan 8.270 nan 0.000 0.471 453 F N -0.739 119.299 119.950 0.147 0.000 2.650 453 F HA 0.444 5.019 4.527 0.080 0.000 0.320 453 F C -0.215 175.696 175.800 0.185 0.000 1.091 453 F CA -0.833 57.244 58.000 0.127 0.000 0.962 453 F CB 1.855 40.867 39.000 0.021 0.000 1.363 453 F HN 0.328 nan 8.300 nan 0.000 0.482 454 D N -0.959 119.630 120.400 0.316 0.000 2.531 454 D HA 0.355 5.043 4.640 0.081 0.000 0.244 454 D C -1.423 174.844 176.300 -0.055 0.000 1.090 454 D CA -0.500 53.601 54.000 0.168 0.000 0.989 454 D CB 1.484 42.398 40.800 0.190 0.000 1.433 454 D HN 0.218 nan 8.370 nan 0.000 0.492 455 Y N 0.527 120.839 120.300 0.020 0.000 2.336 455 Y HA 0.278 4.876 4.550 0.081 0.000 0.331 455 Y C 1.218 177.126 175.900 0.014 0.000 1.211 455 Y CA -0.081 57.983 58.100 -0.059 0.000 1.346 455 Y CB 0.360 38.768 38.460 -0.086 0.000 1.271 455 Y HN 0.247 nan 8.280 nan 0.000 0.538 456 I N 0.000 120.692 120.570 0.204 0.000 2.984 456 I HA 0.000 4.218 4.170 0.081 0.000 0.288 456 I CA 0.000 61.369 61.300 0.115 0.000 1.566 456 I CB 0.000 38.038 38.000 0.063 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494