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 3bgw_1_C DATA FIRST_RESID 12 DATA SEQUENCE NEYAEQAVLG SILTEPELIK EcPLTPEHFS PGKHFNIYFT MQDLDRKGQS DATA SEQUENCE VDFTSIAARV GEKLPQLGGF GYLTELAASV ASTTTFKQHc QTVSEYFQKR DATA SEQUENCE KAISIAQQII ENVNXXXXXX VKPIQEAVSE LMEIEASGTD DDDGSIDEAL DATA SEQUENCE VTVYEEIESA DGNITGVPSG FTELDRMTYG YKRRNFVLIA ARPSMGKTAF DATA SEQUENCE ALKQAKNMSD NDDVVNLHSL EMGKKENIKR LIVTAGSINA QKIKAARRDF DATA SEQUENCE ASEDWGKLSM AIGEISNSNI NIFDKAGQSV NYIWSKTRQT KRKNPGKRVI DATA SEQUENCE VMIDYLQLLE PAKANDSRTN QISQISRDLK KMARELDVVV IALSQLSRQV DATA SEQUENCE EQRQDKRPML SDLRESGQLE QDADIIEFLY RDDYYDKESE SKNIVEVIIA DATA SEQUENCE KHRDGPVGTV SLAFIKEYGN FVNLE 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.402 175.510 -0.180 0.000 1.280 12 N CA 0.000 52.833 53.050 -0.362 0.000 0.885 12 N CB 0.000 37.979 38.487 -0.846 0.000 1.341 13 E N 1.731 121.853 120.200 -0.129 0.000 2.166 13 E HA 0.017 4.366 4.350 -0.001 0.000 0.192 13 E C 0.580 177.127 176.600 -0.089 0.000 0.967 13 E CA 0.504 56.800 56.400 -0.173 0.000 0.840 13 E CB 0.266 29.784 29.700 -0.303 0.000 0.795 13 E HN 0.586 nan 8.360 nan 0.000 0.470 14 Y N 1.296 121.585 120.300 -0.018 0.000 2.070 14 Y HA -0.246 4.303 4.550 -0.001 0.000 0.280 14 Y C 2.536 178.403 175.900 -0.056 0.000 1.148 14 Y CA 1.381 59.476 58.100 -0.009 0.000 1.125 14 Y CB -0.474 37.981 38.460 -0.009 0.000 0.975 14 Y HN 0.054 nan 8.280 nan 0.000 0.492 15 A N -0.385 122.498 122.820 0.105 0.000 2.015 15 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 15 A C 2.090 179.681 177.584 0.012 0.000 1.163 15 A CA 1.555 53.594 52.037 0.002 0.000 0.646 15 A CB -0.622 18.479 19.000 0.169 0.000 0.806 15 A HN 0.560 nan 8.150 nan 0.000 0.448 16 E N -0.329 119.916 120.200 0.074 0.000 2.106 16 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 16 E C 2.153 178.940 176.600 0.313 0.000 0.984 16 E CA 1.141 57.672 56.400 0.219 0.000 0.806 16 E CB -0.090 29.763 29.700 0.254 0.000 0.750 16 E HN 0.767 nan 8.360 nan 0.000 0.458 17 Q N -0.045 119.885 119.800 0.216 0.000 2.020 17 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 17 Q C 2.271 178.282 176.000 0.017 0.000 0.982 17 Q CA 1.326 57.194 55.803 0.109 0.000 0.838 17 Q CB -0.209 28.584 28.738 0.091 0.000 0.899 17 Q HN 0.281 nan 8.270 nan 0.000 0.423 18 A N 0.574 123.367 122.820 -0.046 0.000 1.892 18 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 18 A C 2.371 179.997 177.584 0.070 0.000 1.188 18 A CA 1.829 53.810 52.037 -0.094 0.000 0.631 18 A CB -0.975 17.743 19.000 -0.471 0.000 0.822 18 A HN 0.228 nan 8.150 nan 0.000 0.447 19 V N 0.003 120.019 119.914 0.171 0.000 2.261 19 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 19 V C 2.591 178.845 176.094 0.268 0.000 1.047 19 V CA 2.058 64.581 62.300 0.371 0.000 1.015 19 V CB -0.864 31.195 31.823 0.394 0.000 0.642 19 V HN 0.584 nan 8.190 nan 0.000 0.446 20 L N 0.262 121.592 121.223 0.178 0.000 2.012 20 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 20 L C 2.659 179.462 176.870 -0.112 0.000 1.073 20 L CA 2.002 56.835 54.840 -0.013 0.000 0.748 20 L CB -1.272 40.701 42.059 -0.144 0.000 0.891 20 L HN 0.496 nan 8.230 nan 0.000 0.431 21 G N -0.172 108.563 108.800 -0.108 0.000 2.453 21 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.215 21 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.215 21 G C 1.739 176.558 174.900 -0.134 0.000 1.201 21 G CA 1.091 46.107 45.100 -0.140 0.000 0.784 21 G HN 0.509 nan 8.290 nan 0.000 0.545 22 S N 0.538 116.188 115.700 -0.083 0.000 2.420 22 S HA -0.070 4.400 4.470 -0.001 0.000 0.237 22 S C 2.272 176.705 174.600 -0.280 0.000 1.023 22 S CA 1.281 59.397 58.200 -0.141 0.000 0.991 22 S CB -0.334 62.821 63.200 -0.074 0.000 0.792 22 S HN 0.386 nan 8.310 nan 0.000 0.488 23 I N 1.088 121.501 120.570 -0.261 0.000 2.333 23 I HA -0.029 4.140 4.170 -0.001 0.000 0.246 23 I C 2.215 178.150 176.117 -0.304 0.000 1.106 23 I CA 0.869 61.992 61.300 -0.296 0.000 1.411 23 I CB -0.305 37.580 38.000 -0.192 0.000 1.082 23 I HN 0.260 nan 8.210 nan 0.000 0.420 24 L N 0.108 121.135 121.223 -0.327 0.000 2.265 24 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 24 L C 2.365 178.952 176.870 -0.471 0.000 1.117 24 L CA 1.116 55.666 54.840 -0.485 0.000 0.782 24 L CB -0.885 40.847 42.059 -0.544 0.000 0.914 24 L HN 0.289 nan 8.230 nan 0.000 0.441 25 T N -1.431 112.955 114.554 -0.280 0.000 2.814 25 T HA 0.002 4.351 4.350 -0.001 0.000 0.254 25 T C 0.723 175.324 174.700 -0.165 0.000 1.037 25 T CA 0.752 62.752 62.100 -0.168 0.000 1.143 25 T CB 0.126 68.933 68.868 -0.101 0.000 0.866 25 T HN 0.153 nan 8.240 nan 0.000 0.431 26 E N 1.832 121.909 120.200 -0.204 0.000 2.267 26 E HA 0.234 4.583 4.350 -0.001 0.000 0.241 26 E C -2.396 174.074 176.600 -0.218 0.000 0.950 26 E CA -2.280 54.006 56.400 -0.190 0.000 0.776 26 E CB 1.258 30.839 29.700 -0.197 0.000 1.207 26 E HN 0.231 nan 8.360 nan 0.000 0.436 27 P HA -0.108 nan 4.420 nan 0.000 0.261 27 P C 0.561 177.766 177.300 -0.159 0.000 1.297 27 P CA 0.871 63.852 63.100 -0.197 0.000 0.757 27 P CB -0.033 31.560 31.700 -0.178 0.000 1.149 28 E N -2.001 118.109 120.200 -0.151 0.000 2.601 28 E HA 0.093 4.442 4.350 -0.001 0.000 0.219 28 E C 0.947 177.482 176.600 -0.110 0.000 0.964 28 E CA -0.219 56.114 56.400 -0.111 0.000 1.050 28 E CB -0.392 29.257 29.700 -0.084 0.000 1.068 28 E HN 0.064 nan 8.360 nan 0.000 0.496 29 L N 1.215 122.330 121.223 -0.180 0.000 2.446 29 L HA 0.077 4.416 4.340 -0.001 0.000 0.219 29 L C 1.974 178.819 176.870 -0.041 0.000 1.116 29 L CA 0.699 55.413 54.840 -0.210 0.000 0.844 29 L CB -0.183 41.483 42.059 -0.655 0.000 0.970 29 L HN 0.228 nan 8.230 nan 0.000 0.457 30 I N -2.476 118.058 120.570 -0.060 0.000 2.502 30 I HA -0.227 3.942 4.170 -0.001 0.000 0.258 30 I C 2.101 178.250 176.117 0.054 0.000 1.172 30 I CA 1.379 62.687 61.300 0.013 0.000 1.430 30 I CB -0.976 36.956 38.000 -0.113 0.000 1.086 30 I HN 0.038 nan 8.210 nan 0.000 0.440 31 K N 1.059 121.476 120.400 0.028 0.000 2.128 31 K HA 0.063 4.382 4.320 -0.001 0.000 0.202 31 K C 1.888 178.534 176.600 0.077 0.000 1.050 31 K CA 0.864 57.173 56.287 0.036 0.000 0.966 31 K CB -0.233 32.270 32.500 0.005 0.000 0.759 31 K HN 0.473 nan 8.250 nan 0.000 0.454 32 E N -0.223 120.045 120.200 0.113 0.000 2.515 32 E HA -0.092 4.257 4.350 -0.001 0.000 0.201 32 E C -0.121 176.593 176.600 0.191 0.000 1.071 32 E CA 0.177 56.669 56.400 0.154 0.000 0.880 32 E CB 0.047 29.860 29.700 0.188 0.000 0.828 32 E HN 0.024 nan 8.360 nan 0.000 0.540 33 c N 1.487 120.213 118.600 0.209 0.000 2.789 33 c HA 0.279 4.848 4.570 -0.001 0.000 0.367 33 c C -2.681 171.470 174.090 0.101 0.000 1.062 33 c CA -1.751 54.649 56.329 0.118 0.000 1.297 33 c CB 0.901 43.435 42.510 0.040 0.000 1.794 33 c HN 0.054 nan 8.230 nan 0.000 0.474 34 P HA 0.548 nan 4.420 nan 0.000 0.287 34 P C -1.075 176.163 177.300 -0.103 0.000 1.294 34 P CA 0.111 63.221 63.100 0.017 0.000 0.776 34 P CB 0.925 32.633 31.700 0.013 0.000 0.889 35 L N 2.086 123.243 121.223 -0.110 0.000 2.403 35 L HA 0.661 5.000 4.340 -0.001 0.000 0.253 35 L C 0.280 176.967 176.870 -0.305 0.000 1.045 35 L CA -0.708 53.800 54.840 -0.553 0.000 0.845 35 L CB 2.487 44.082 42.059 -0.774 0.000 1.447 35 L HN 0.328 nan 8.230 nan 0.000 0.411 36 T N -3.830 110.488 114.554 -0.394 0.000 2.907 36 T HA 0.429 4.778 4.350 -0.001 0.000 0.292 36 T C -2.349 172.368 174.700 0.028 0.000 1.043 36 T CA -1.962 60.146 62.100 0.015 0.000 1.003 36 T CB 2.054 70.997 68.868 0.125 0.000 1.084 36 T HN 0.340 nan 8.240 nan 0.000 0.483 37 P HA -0.159 nan 4.420 nan 0.000 0.220 37 P C 1.164 178.632 177.300 0.280 0.000 1.144 37 P CA 1.112 64.203 63.100 -0.014 0.000 0.800 37 P CB 0.117 31.452 31.700 -0.609 0.000 0.772 38 E N -0.547 119.844 120.200 0.319 0.000 2.209 38 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 38 E C 1.947 178.697 176.600 0.249 0.000 0.993 38 E CA 1.012 57.635 56.400 0.372 0.000 0.819 38 E CB -1.035 28.825 29.700 0.266 0.000 0.745 38 E HN 0.608 nan 8.360 nan 0.000 0.477 39 H N -0.703 118.307 119.070 -0.101 0.000 2.428 39 H HA 0.034 4.589 4.556 -0.001 0.000 0.296 39 H C 0.453 175.671 175.328 -0.183 0.000 1.062 39 H CA 0.323 56.211 56.048 -0.266 0.000 1.350 39 H CB 0.027 29.349 29.762 -0.733 0.000 1.403 39 H HN 0.065 nan 8.280 nan 0.000 0.533 40 F N 0.965 121.040 119.950 0.208 0.000 2.378 40 F HA 0.156 4.682 4.527 -0.001 0.000 0.325 40 F C 1.185 177.137 175.800 0.253 0.000 1.097 40 F CA -0.720 57.410 58.000 0.216 0.000 1.079 40 F CB 0.852 39.983 39.000 0.218 0.000 1.240 40 F HN -0.172 nan 8.300 nan 0.000 0.519 41 S N 2.619 118.519 115.700 0.333 0.000 2.563 41 S HA 0.082 4.552 4.470 -0.001 0.000 0.269 41 S C -2.256 172.476 174.600 0.220 0.000 1.364 41 S CA -0.829 57.468 58.200 0.161 0.000 1.010 41 S CB -0.273 62.900 63.200 -0.046 0.000 0.877 41 S HN 0.323 nan 8.310 nan 0.000 0.549 42 P HA 0.284 nan 4.420 nan 0.000 0.272 42 P C 0.967 178.310 177.300 0.072 0.000 1.230 42 P CA 0.389 63.480 63.100 -0.015 0.000 0.788 42 P CB 0.150 31.800 31.700 -0.083 0.000 0.949 43 G N 1.928 110.760 108.800 0.053 0.000 2.595 43 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.297 43 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.297 43 G C 1.057 176.089 174.900 0.220 0.000 1.181 43 G CA 0.806 45.972 45.100 0.109 0.000 0.963 43 G HN 0.530 nan 8.290 nan 0.000 0.541 44 K N -0.353 120.167 120.400 0.201 0.000 1.974 44 K HA -0.153 4.166 4.320 -0.001 0.000 0.229 44 K C 2.001 178.790 176.600 0.315 0.000 1.038 44 K CA 2.069 58.502 56.287 0.242 0.000 1.034 44 K CB -0.713 31.933 32.500 0.244 0.000 0.742 44 K HN 0.615 nan 8.250 nan 0.000 0.446 45 H N -0.240 118.950 119.070 0.201 0.000 2.368 45 H HA -0.208 4.347 4.556 -0.001 0.000 0.292 45 H C 1.835 177.239 175.328 0.128 0.000 1.117 45 H CA 1.967 58.117 56.048 0.171 0.000 1.231 45 H CB -0.590 29.347 29.762 0.292 0.000 1.359 45 H HN 0.273 nan 8.280 nan 0.000 0.490 46 F N 1.585 121.684 119.950 0.248 0.000 2.046 46 F HA -0.248 4.279 4.527 -0.001 0.000 0.297 46 F C 2.011 177.910 175.800 0.164 0.000 1.123 46 F CA 1.642 59.765 58.000 0.205 0.000 1.199 46 F CB -0.239 38.856 39.000 0.159 0.000 0.972 46 F HN 0.101 nan 8.300 nan 0.000 0.474 47 N N 0.630 119.502 118.700 0.287 0.000 2.309 47 N HA -0.121 4.618 4.740 -0.001 0.000 0.182 47 N C 1.927 177.485 175.510 0.080 0.000 1.018 47 N CA 1.130 54.295 53.050 0.191 0.000 0.876 47 N CB -0.325 38.287 38.487 0.209 0.000 0.972 47 N HN 0.322 nan 8.380 nan 0.000 0.434 48 I N -0.315 120.265 120.570 0.017 0.000 2.614 48 I HA -0.212 3.957 4.170 -0.001 0.000 0.258 48 I C 1.730 177.731 176.117 -0.194 0.000 1.189 48 I CA 0.971 62.211 61.300 -0.101 0.000 1.462 48 I CB -0.658 37.247 38.000 -0.157 0.000 1.092 48 I HN 0.114 nan 8.210 nan 0.000 0.442 49 Y N 0.031 120.120 120.300 -0.352 0.000 2.464 49 Y HA -0.094 4.456 4.550 -0.001 0.000 0.288 49 Y C 2.464 178.218 175.900 -0.243 0.000 1.133 49 Y CA 0.494 58.349 58.100 -0.408 0.000 1.223 49 Y CB -0.223 37.828 38.460 -0.681 0.000 1.187 49 Y HN -0.015 nan 8.280 nan 0.000 0.539 50 F N 1.134 120.963 119.950 -0.202 0.000 2.065 50 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 50 F C 2.550 178.243 175.800 -0.179 0.000 1.112 50 F CA 2.643 60.517 58.000 -0.209 0.000 1.212 50 F CB -0.873 37.963 39.000 -0.274 0.000 0.975 50 F HN 0.138 nan 8.300 nan 0.000 0.476 51 T N -1.729 112.728 114.554 -0.162 0.000 2.904 51 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 51 T C 2.031 176.548 174.700 -0.305 0.000 1.059 51 T CA 1.315 63.271 62.100 -0.240 0.000 1.137 51 T CB -0.657 68.177 68.868 -0.057 0.000 0.879 51 T HN 0.505 nan 8.240 nan 0.000 0.467 52 M N 0.647 120.041 119.600 -0.344 0.000 2.132 52 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 52 M C 2.657 178.659 176.300 -0.496 0.000 1.065 52 M CA 1.617 56.664 55.300 -0.422 0.000 1.122 52 M CB -0.235 32.057 32.600 -0.512 0.000 1.365 52 M HN 0.321 nan 8.290 nan 0.000 0.411 53 Q N -0.350 119.083 119.800 -0.613 0.000 2.172 53 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 53 Q C 1.506 177.292 176.000 -0.357 0.000 0.964 53 Q CA 1.828 57.326 55.803 -0.509 0.000 0.855 53 Q CB -0.063 28.415 28.738 -0.434 0.000 0.918 53 Q HN 0.548 nan 8.270 nan 0.000 0.444 54 D N 0.358 120.509 120.400 -0.415 0.000 2.117 54 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 54 D C 1.779 177.932 176.300 -0.245 0.000 0.987 54 D CA 1.060 54.844 54.000 -0.360 0.000 0.829 54 D CB -0.174 40.343 40.800 -0.473 0.000 0.961 54 D HN 0.324 nan 8.370 nan 0.000 0.460 55 L N -0.120 120.961 121.223 -0.237 0.000 2.362 55 L HA -0.070 4.269 4.340 -0.001 0.000 0.219 55 L C 1.809 178.584 176.870 -0.158 0.000 1.134 55 L CA 0.788 55.523 54.840 -0.176 0.000 0.807 55 L CB -0.262 41.695 42.059 -0.170 0.000 0.927 55 L HN 0.076 nan 8.230 nan 0.000 0.447 56 D N 0.260 120.552 120.400 -0.182 0.000 2.201 56 D HA -0.091 4.548 4.640 -0.001 0.000 0.209 56 D C 2.268 178.500 176.300 -0.114 0.000 0.961 56 D CA 0.945 54.856 54.000 -0.148 0.000 0.861 56 D CB 0.221 40.920 40.800 -0.169 0.000 0.997 56 D HN 0.049 nan 8.370 nan 0.000 0.486 57 R N 0.066 120.493 120.500 -0.122 0.000 2.189 57 R HA 0.042 4.381 4.340 -0.001 0.000 0.223 57 R C 1.685 177.939 176.300 -0.077 0.000 1.092 57 R CA 0.794 56.840 56.100 -0.090 0.000 0.989 57 R CB 0.082 30.326 30.300 -0.094 0.000 0.876 57 R HN 0.133 nan 8.270 nan 0.000 0.457 58 K N -0.038 120.308 120.400 -0.089 0.000 2.505 58 K HA 0.078 4.398 4.320 -0.001 0.000 0.192 58 K C 0.415 176.978 176.600 -0.061 0.000 1.025 58 K CA 0.453 56.697 56.287 -0.071 0.000 1.086 58 K CB 0.688 33.141 32.500 -0.078 0.000 0.840 58 K HN 0.293 nan 8.250 nan 0.000 0.514 59 G N 2.347 111.108 108.800 -0.065 0.000 2.324 59 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.292 59 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.292 59 G C -0.371 174.495 174.900 -0.057 0.000 1.079 59 G CA 0.239 45.306 45.100 -0.055 0.000 1.026 59 G HN 0.374 nan 8.290 nan 0.000 0.506 60 Q N -1.022 118.736 119.800 -0.071 0.000 3.177 60 Q HA 0.780 5.119 4.340 -0.001 0.000 0.339 60 Q C 0.388 176.339 176.000 -0.081 0.000 0.912 60 Q CA -0.368 55.394 55.803 -0.069 0.000 0.818 60 Q CB 1.198 29.895 28.738 -0.069 0.000 1.448 60 Q HN 0.726 nan 8.270 nan 0.000 0.489 61 S N -0.773 114.878 115.700 -0.082 0.000 2.681 61 S HA 0.720 5.189 4.470 -0.001 0.000 0.299 61 S C -0.623 173.902 174.600 -0.125 0.000 1.113 61 S CA -0.637 57.505 58.200 -0.096 0.000 1.013 61 S CB 1.399 64.553 63.200 -0.076 0.000 1.076 61 S HN 0.283 nan 8.310 nan 0.000 0.534 62 V N 2.993 122.812 119.914 -0.158 0.000 2.327 62 V HA 0.472 4.591 4.120 -0.001 0.000 0.272 62 V C -1.107 174.831 176.094 -0.260 0.000 1.019 62 V CA -0.544 61.632 62.300 -0.207 0.000 0.814 62 V CB 0.311 31.988 31.823 -0.244 0.000 1.040 62 V HN 1.046 nan 8.190 nan 0.000 0.440 63 D N 2.817 123.071 120.400 -0.244 0.000 2.559 63 D HA 0.362 5.001 4.640 -0.001 0.000 0.250 63 D C 0.817 176.950 176.300 -0.279 0.000 1.135 63 D CA -0.779 52.996 54.000 -0.375 0.000 0.955 63 D CB 1.353 42.036 40.800 -0.195 0.000 1.442 63 D HN 0.098 nan 8.370 nan 0.000 0.471 64 F N 0.466 120.342 119.950 -0.122 0.000 2.043 64 F HA -0.228 4.298 4.527 -0.001 0.000 0.297 64 F C 2.590 178.395 175.800 0.009 0.000 1.118 64 F CA 1.892 59.787 58.000 -0.176 0.000 1.202 64 F CB -2.150 36.706 39.000 -0.239 0.000 0.965 64 F HN 0.317 nan 8.300 nan 0.000 0.482 65 T N -0.811 113.998 114.554 0.425 0.000 2.624 65 T HA -0.315 4.034 4.350 -0.001 0.000 0.268 65 T C 2.166 176.957 174.700 0.151 0.000 1.041 65 T CA 2.040 64.310 62.100 0.284 0.000 1.159 65 T CB -0.920 68.072 68.868 0.206 0.000 0.863 65 T HN 0.369 nan 8.240 nan 0.000 0.434 66 S N 0.383 116.128 115.700 0.075 0.000 2.355 66 S HA 0.005 4.474 4.470 -0.001 0.000 0.222 66 S C 2.079 176.677 174.600 -0.003 0.000 1.031 66 S CA 0.722 58.930 58.200 0.014 0.000 0.993 66 S CB -0.514 62.666 63.200 -0.033 0.000 0.859 66 S HN 0.469 nan 8.310 nan 0.000 0.453 67 I N 1.586 122.139 120.570 -0.028 0.000 2.179 67 I HA -0.154 4.015 4.170 -0.001 0.000 0.242 67 I C 2.725 178.849 176.117 0.011 0.000 1.088 67 I CA 1.266 62.536 61.300 -0.050 0.000 1.357 67 I CB -0.535 37.397 38.000 -0.113 0.000 1.051 67 I HN 0.361 nan 8.210 nan 0.000 0.409 68 A N 0.489 123.355 122.820 0.077 0.000 2.121 68 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 68 A C 2.387 180.038 177.584 0.112 0.000 1.154 68 A CA 1.443 53.568 52.037 0.147 0.000 0.679 68 A CB -0.507 18.703 19.000 0.351 0.000 0.795 68 A HN 0.444 nan 8.150 nan 0.000 0.458 69 A N -0.464 122.406 122.820 0.083 0.000 2.072 69 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 69 A C 2.054 179.655 177.584 0.029 0.000 1.156 69 A CA 1.405 53.473 52.037 0.052 0.000 0.701 69 A CB -0.260 18.766 19.000 0.043 0.000 0.816 69 A HN 0.460 nan 8.150 nan 0.000 0.458 70 R N 0.655 121.166 120.500 0.018 0.000 2.051 70 R HA -0.028 4.311 4.340 -0.001 0.000 0.225 70 R C 0.728 177.039 176.300 0.019 0.000 1.155 70 R CA 2.035 58.137 56.100 0.003 0.000 0.945 70 R CB -0.905 29.381 30.300 -0.025 0.000 0.840 70 R HN 0.407 nan 8.270 nan 0.000 0.432 71 V N -0.026 119.907 119.914 0.030 0.000 2.162 71 V HA 0.461 4.580 4.120 -0.001 0.000 0.255 71 V C 1.118 177.244 176.094 0.053 0.000 1.304 71 V CA -0.104 62.224 62.300 0.046 0.000 1.198 71 V CB 0.012 31.870 31.823 0.058 0.000 1.333 71 V HN 0.413 nan 8.190 nan 0.000 0.493 72 G N 2.545 111.373 108.800 0.046 0.000 2.402 72 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 72 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 72 G C 1.195 176.123 174.900 0.047 0.000 1.162 72 G CA 0.968 46.096 45.100 0.047 0.000 0.777 72 G HN 0.682 nan 8.290 nan 0.000 0.539 73 E N 0.104 120.329 120.200 0.042 0.000 2.166 73 E HA 0.070 4.419 4.350 -0.001 0.000 0.192 73 E C 1.249 177.876 176.600 0.045 0.000 0.967 73 E CA 0.176 56.599 56.400 0.039 0.000 0.840 73 E CB 0.109 29.828 29.700 0.032 0.000 0.795 73 E HN 0.278 nan 8.360 nan 0.000 0.470 74 K N 1.023 121.453 120.400 0.051 0.000 2.827 74 K HA 0.075 4.394 4.320 -0.001 0.000 0.222 74 K C 1.066 177.705 176.600 0.065 0.000 1.114 74 K CA -0.298 56.022 56.287 0.056 0.000 1.206 74 K CB 0.494 33.031 32.500 0.061 0.000 1.035 74 K HN 0.083 nan 8.250 nan 0.000 0.464 75 L N 2.156 123.420 121.223 0.069 0.000 2.072 75 L HA -0.007 4.332 4.340 -0.001 0.000 0.205 75 L C -1.154 175.766 176.870 0.083 0.000 1.079 75 L CA 1.376 56.266 54.840 0.083 0.000 0.752 75 L CB -0.544 41.579 42.059 0.106 0.000 0.906 75 L HN 0.095 nan 8.230 nan 0.000 0.436 76 P HA -0.209 nan 4.420 nan 0.000 0.223 76 P C 0.993 178.325 177.300 0.053 0.000 1.144 76 P CA 1.309 64.447 63.100 0.062 0.000 0.783 76 P CB -0.139 31.590 31.700 0.048 0.000 0.771 77 Q N -1.006 118.829 119.800 0.058 0.000 2.482 77 Q HA 0.043 4.382 4.340 -0.001 0.000 0.209 77 Q C 0.788 176.834 176.000 0.077 0.000 0.961 77 Q CA 0.424 56.263 55.803 0.060 0.000 0.945 77 Q CB -0.160 28.616 28.738 0.064 0.000 1.012 77 Q HN 0.263 nan 8.270 nan 0.000 0.515 78 L N -1.193 120.079 121.223 0.082 0.000 2.910 78 L HA 0.289 4.628 4.340 -0.001 0.000 0.252 78 L C 0.954 177.906 176.870 0.138 0.000 1.195 78 L CA 0.402 55.304 54.840 0.103 0.000 1.003 78 L CB 0.813 42.919 42.059 0.078 0.000 1.328 78 L HN 0.188 nan 8.230 nan 0.000 0.540 79 G N -1.368 107.473 108.800 0.068 0.000 2.157 79 G HA2 0.004 3.963 3.960 -0.001 0.000 0.248 79 G HA3 0.004 3.963 3.960 -0.001 0.000 0.248 79 G C 0.775 175.731 174.900 0.094 0.000 0.979 79 G CA 0.004 45.104 45.100 0.001 0.000 0.650 79 G HN 0.929 nan 8.290 nan 0.000 0.529 80 G N -1.844 107.023 108.800 0.112 0.000 2.829 80 G HA2 0.060 4.020 3.960 -0.001 0.000 0.628 80 G HA3 0.060 4.020 3.960 -0.001 0.000 0.628 80 G C 0.405 175.418 174.900 0.188 0.000 1.412 80 G CA 0.101 45.288 45.100 0.144 0.000 0.864 80 G HN 1.358 nan 8.290 nan 0.000 0.544 81 F N 1.597 121.593 119.950 0.078 0.000 2.293 81 F HA 0.154 4.681 4.527 -0.001 0.000 0.300 81 F C 2.586 178.434 175.800 0.079 0.000 1.086 81 F CA 2.352 60.396 58.000 0.074 0.000 1.375 81 F CB -0.176 38.849 39.000 0.041 0.000 1.045 81 F HN 0.693 nan 8.300 nan 0.000 0.516 82 G N -1.334 107.656 108.800 0.317 0.000 2.535 82 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 82 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 82 G C 1.204 176.228 174.900 0.206 0.000 1.122 82 G CA 0.846 46.087 45.100 0.234 0.000 0.769 82 G HN 0.495 nan 8.290 nan 0.000 0.549 83 Y N 0.493 120.804 120.300 0.018 0.000 2.396 83 Y HA 0.297 4.846 4.550 -0.001 0.000 0.292 83 Y C 2.470 178.330 175.900 -0.066 0.000 1.128 83 Y CA 0.006 58.095 58.100 -0.019 0.000 1.194 83 Y CB -0.154 38.294 38.460 -0.020 0.000 1.124 83 Y HN 0.067 nan 8.280 nan 0.000 0.543 84 L N -0.068 121.034 121.223 -0.201 0.000 2.043 84 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 84 L C 2.347 179.117 176.870 -0.168 0.000 1.075 84 L CA 2.148 56.804 54.840 -0.306 0.000 0.752 84 L CB -1.314 40.517 42.059 -0.380 0.000 0.891 84 L HN 0.327 nan 8.230 nan 0.000 0.432 85 T N -3.311 111.177 114.554 -0.108 0.000 2.857 85 T HA -0.208 4.141 4.350 -0.001 0.000 0.266 85 T C 1.674 176.363 174.700 -0.018 0.000 1.048 85 T CA 1.118 63.218 62.100 -0.001 0.000 1.139 85 T CB -0.234 68.645 68.868 0.019 0.000 0.874 85 T HN 0.383 nan 8.240 nan 0.000 0.455 86 E N 0.949 121.117 120.200 -0.054 0.000 2.106 86 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 86 E C 2.140 178.663 176.600 -0.128 0.000 0.984 86 E CA 0.707 57.080 56.400 -0.046 0.000 0.806 86 E CB -0.255 29.468 29.700 0.038 0.000 0.750 86 E HN 0.540 nan 8.360 nan 0.000 0.458 87 L N 0.251 121.295 121.223 -0.298 0.000 2.056 87 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 87 L C 2.591 179.372 176.870 -0.150 0.000 1.078 87 L CA 1.090 55.747 54.840 -0.305 0.000 0.749 87 L CB -0.353 41.411 42.059 -0.491 0.000 0.901 87 L HN 0.180 nan 8.230 nan 0.000 0.433 88 A N -0.436 122.332 122.820 -0.087 0.000 2.119 88 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 88 A C 2.391 179.986 177.584 0.019 0.000 1.153 88 A CA 1.286 53.321 52.037 -0.003 0.000 0.692 88 A CB -0.395 18.709 19.000 0.174 0.000 0.799 88 A HN 0.389 nan 8.150 nan 0.000 0.458 89 A N -1.065 121.759 122.820 0.006 0.000 1.975 89 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 89 A C 2.351 179.942 177.584 0.011 0.000 1.170 89 A CA 1.559 53.604 52.037 0.014 0.000 0.656 89 A CB -0.704 18.305 19.000 0.015 0.000 0.821 89 A HN 0.477 nan 8.150 nan 0.000 0.449 90 S N -0.285 115.414 115.700 -0.003 0.000 2.399 90 S HA -0.052 4.417 4.470 -0.001 0.000 0.231 90 S C 0.752 175.362 174.600 0.015 0.000 1.022 90 S CA 0.875 59.081 58.200 0.010 0.000 0.983 90 S CB -0.478 62.723 63.200 0.001 0.000 0.803 90 S HN 0.223 nan 8.310 nan 0.000 0.480 91 V N 2.914 122.831 119.914 0.003 0.000 2.403 91 V HA 0.259 4.378 4.120 -0.001 0.000 0.265 91 V C 1.373 177.484 176.094 0.029 0.000 1.034 91 V CA 0.166 62.476 62.300 0.016 0.000 1.036 91 V CB -0.082 31.742 31.823 0.002 0.000 1.032 91 V HN 0.493 nan 8.190 nan 0.000 0.478 92 A N 4.410 127.257 122.820 0.045 0.000 1.841 92 A HA 0.036 4.356 4.320 -0.001 0.000 0.214 92 A C 1.305 178.915 177.584 0.043 0.000 1.195 92 A CA 1.535 53.599 52.037 0.044 0.000 0.611 92 A CB -0.029 19.003 19.000 0.052 0.000 0.835 92 A HN 0.744 nan 8.150 nan 0.000 0.443 93 S N -1.973 113.761 115.700 0.057 0.000 2.548 93 S HA 0.400 4.869 4.470 -0.001 0.000 0.276 93 S C 0.248 174.891 174.600 0.073 0.000 1.129 93 S CA 0.164 58.395 58.200 0.053 0.000 0.931 93 S CB 1.424 64.654 63.200 0.051 0.000 1.068 93 S HN 0.679 nan 8.310 nan 0.000 0.480 94 T N 1.658 116.242 114.554 0.050 0.000 3.565 94 T HA 0.112 4.461 4.350 -0.001 0.000 0.248 94 T C 1.071 175.837 174.700 0.109 0.000 1.033 94 T CA 0.365 62.501 62.100 0.059 0.000 0.952 94 T CB -0.669 68.180 68.868 -0.033 0.000 1.072 94 T HN 0.509 nan 8.240 nan 0.000 0.609 95 T N 1.810 116.430 114.554 0.110 0.000 2.976 95 T HA -0.029 4.321 4.350 -0.001 0.000 0.257 95 T C 2.232 177.007 174.700 0.126 0.000 1.051 95 T CA 1.378 63.540 62.100 0.103 0.000 1.141 95 T CB -0.317 68.592 68.868 0.068 0.000 0.881 95 T HN 0.761 nan 8.240 nan 0.000 0.461 96 T N 0.328 114.971 114.554 0.149 0.000 3.160 96 T HA 0.064 4.413 4.350 -0.001 0.000 0.257 96 T C 1.591 176.404 174.700 0.187 0.000 1.147 96 T CA -0.082 62.085 62.100 0.113 0.000 1.064 96 T CB -0.750 68.194 68.868 0.126 0.000 0.949 96 T HN 0.197 nan 8.240 nan 0.000 0.526 97 F N 3.138 123.151 119.950 0.105 0.000 2.063 97 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 97 F C 2.109 177.959 175.800 0.083 0.000 1.109 97 F CA 1.408 59.477 58.000 0.114 0.000 1.212 97 F CB -0.361 38.681 39.000 0.070 0.000 0.973 97 F HN 0.003 nan 8.300 nan 0.000 0.480 98 K N 0.145 120.484 120.400 -0.102 0.000 2.020 98 K HA -0.311 4.008 4.320 -0.001 0.000 0.212 98 K C 2.158 178.643 176.600 -0.191 0.000 1.050 98 K CA 2.110 58.271 56.287 -0.211 0.000 0.929 98 K CB -0.989 31.475 32.500 -0.061 0.000 0.714 98 K HN 0.535 nan 8.250 nan 0.000 0.443 99 Q N 0.091 119.807 119.800 -0.139 0.000 2.135 99 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 99 Q C 1.952 177.835 176.000 -0.196 0.000 0.981 99 Q CA 1.435 57.132 55.803 -0.177 0.000 0.856 99 Q CB 0.024 28.624 28.738 -0.230 0.000 0.902 99 Q HN 0.439 nan 8.270 nan 0.000 0.425 100 H N -0.990 118.042 119.070 -0.063 0.000 2.403 100 H HA -0.045 4.511 4.556 -0.001 0.000 0.298 100 H C 2.142 177.399 175.328 -0.118 0.000 1.059 100 H CA 0.997 57.018 56.048 -0.045 0.000 1.363 100 H CB -0.437 29.343 29.762 0.030 0.000 1.410 100 H HN 0.360 nan 8.280 nan 0.000 0.528 101 c N 1.138 119.638 118.600 -0.168 0.000 2.437 101 c HA -0.058 4.512 4.570 -0.001 0.000 0.283 101 c C 2.735 176.720 174.090 -0.174 0.000 1.424 101 c CA 0.903 57.056 56.329 -0.294 0.000 1.782 101 c CB -0.812 41.261 42.510 -0.728 0.000 1.833 101 c HN 0.560 nan 8.230 nan 0.000 0.532 102 Q N -0.721 119.010 119.800 -0.116 0.000 2.226 102 Q HA -0.079 4.260 4.340 -0.001 0.000 0.199 102 Q C 2.070 178.080 176.000 0.018 0.000 0.945 102 Q CA 1.524 57.297 55.803 -0.049 0.000 0.861 102 Q CB -0.064 28.643 28.738 -0.051 0.000 0.953 102 Q HN 0.578 nan 8.270 nan 0.000 0.490 103 T N 0.498 115.070 114.554 0.030 0.000 2.788 103 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 103 T C 1.810 176.574 174.700 0.107 0.000 1.044 103 T CA 1.359 63.515 62.100 0.093 0.000 1.139 103 T CB -0.151 68.769 68.868 0.086 0.000 0.867 103 T HN 0.083 nan 8.240 nan 0.000 0.454 104 V N 1.034 120.964 119.914 0.026 0.000 2.427 104 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 104 V C 2.677 178.821 176.094 0.083 0.000 1.051 104 V CA 1.816 64.101 62.300 -0.026 0.000 1.048 104 V CB -0.606 31.109 31.823 -0.181 0.000 0.666 104 V HN 0.474 nan 8.190 nan 0.000 0.456 105 S N -0.697 115.056 115.700 0.089 0.000 2.371 105 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 105 S C 1.958 176.692 174.600 0.223 0.000 1.029 105 S CA 1.522 59.835 58.200 0.188 0.000 0.978 105 S CB -0.175 63.083 63.200 0.097 0.000 0.833 105 S HN 0.694 nan 8.310 nan 0.000 0.466 106 E N -0.576 119.724 120.200 0.166 0.000 2.085 106 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 106 E C 1.669 178.335 176.600 0.109 0.000 0.994 106 E CA 1.468 57.941 56.400 0.122 0.000 0.801 106 E CB -0.261 29.506 29.700 0.111 0.000 0.743 106 E HN 0.625 nan 8.360 nan 0.000 0.453 107 Y N -0.756 119.570 120.300 0.044 0.000 2.497 107 Y HA -0.160 4.390 4.550 -0.001 0.000 0.292 107 Y C 1.841 177.765 175.900 0.040 0.000 1.137 107 Y CA 0.810 58.928 58.100 0.029 0.000 1.285 107 Y CB -0.077 38.402 38.460 0.030 0.000 0.991 107 Y HN 0.110 nan 8.280 nan 0.000 0.556 108 F N 0.575 120.550 119.950 0.042 0.000 2.187 108 F HA -0.140 4.386 4.527 -0.001 0.000 0.295 108 F C 2.047 177.783 175.800 -0.108 0.000 1.091 108 F CA 1.366 59.309 58.000 -0.094 0.000 1.308 108 F CB -0.496 38.355 39.000 -0.248 0.000 1.030 108 F HN -0.019 nan 8.300 nan 0.000 0.487 109 Q N 0.569 120.240 119.800 -0.214 0.000 2.030 109 Q HA -0.268 4.072 4.340 -0.001 0.000 0.204 109 Q C 2.258 178.090 176.000 -0.279 0.000 0.986 109 Q CA 2.145 57.771 55.803 -0.295 0.000 0.843 109 Q CB -0.488 28.188 28.738 -0.103 0.000 0.904 109 Q HN 0.429 nan 8.270 nan 0.000 0.420 110 K N 1.121 121.399 120.400 -0.204 0.000 2.113 110 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 110 K C 2.045 178.527 176.600 -0.197 0.000 1.047 110 K CA 1.484 57.646 56.287 -0.208 0.000 0.928 110 K CB 0.042 32.372 32.500 -0.283 0.000 0.716 110 K HN 0.082 nan 8.250 nan 0.000 0.446 111 R N 0.134 120.511 120.500 -0.204 0.000 2.075 111 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 111 R C 2.374 178.541 176.300 -0.223 0.000 1.126 111 R CA 1.618 57.615 56.100 -0.171 0.000 0.963 111 R CB -0.112 30.119 30.300 -0.116 0.000 0.858 111 R HN 0.129 nan 8.270 nan 0.000 0.435 112 K N 0.239 120.421 120.400 -0.363 0.000 2.243 112 K HA 0.070 4.389 4.320 -0.001 0.000 0.201 112 K C 1.965 178.434 176.600 -0.217 0.000 1.051 112 K CA 0.700 56.792 56.287 -0.325 0.000 0.970 112 K CB 0.135 32.334 32.500 -0.502 0.000 0.755 112 K HN 0.127 nan 8.250 nan 0.000 0.465 113 A N 1.341 124.035 122.820 -0.209 0.000 1.883 113 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 113 A C 1.985 179.502 177.584 -0.113 0.000 1.186 113 A CA 1.488 53.438 52.037 -0.145 0.000 0.624 113 A CB -0.569 18.349 19.000 -0.136 0.000 0.822 113 A HN 0.305 nan 8.150 nan 0.000 0.444 114 I N -0.996 119.506 120.570 -0.113 0.000 2.286 114 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 114 I C 2.731 178.801 176.117 -0.078 0.000 1.104 114 I CA 1.364 62.612 61.300 -0.086 0.000 1.397 114 I CB -0.310 37.641 38.000 -0.081 0.000 1.072 114 I HN 0.382 nan 8.210 nan 0.000 0.417 115 S N 0.857 116.503 115.700 -0.091 0.000 2.399 115 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 115 S C 1.899 176.460 174.600 -0.066 0.000 1.022 115 S CA 1.171 59.325 58.200 -0.076 0.000 0.983 115 S CB -0.189 62.958 63.200 -0.088 0.000 0.803 115 S HN 0.355 nan 8.310 nan 0.000 0.480 116 I N 0.830 121.355 120.570 -0.076 0.000 3.603 116 I HA 0.374 4.544 4.170 -0.001 0.000 0.297 116 I C 1.883 177.969 176.117 -0.051 0.000 1.269 116 I CA 0.431 61.695 61.300 -0.060 0.000 1.361 116 I CB -0.381 37.580 38.000 -0.066 0.000 1.063 116 I HN 0.259 nan 8.210 nan 0.000 0.448 117 A N 0.490 123.276 122.820 -0.055 0.000 1.850 117 A HA -0.158 4.161 4.320 -0.001 0.000 0.212 117 A C 2.118 179.679 177.584 -0.038 0.000 1.208 117 A CA 1.205 53.214 52.037 -0.046 0.000 0.609 117 A CB -0.753 18.217 19.000 -0.051 0.000 0.860 117 A HN 0.597 nan 8.150 nan 0.000 0.448 118 Q N -0.672 119.104 119.800 -0.039 0.000 2.500 118 Q HA -0.173 4.167 4.340 -0.001 0.000 0.213 118 Q C 1.722 177.704 176.000 -0.029 0.000 0.974 118 Q CA 1.485 57.269 55.803 -0.032 0.000 0.918 118 Q CB -0.246 28.472 28.738 -0.033 0.000 0.980 118 Q HN 0.650 nan 8.270 nan 0.000 0.505 119 Q N 1.466 121.247 119.800 -0.031 0.000 2.049 119 Q HA -0.057 4.283 4.340 -0.001 0.000 0.198 119 Q C 1.921 177.908 176.000 -0.022 0.000 0.971 119 Q CA 1.621 57.408 55.803 -0.027 0.000 0.833 119 Q CB -0.065 28.655 28.738 -0.030 0.000 0.896 119 Q HN 0.572 nan 8.270 nan 0.000 0.434 120 I N 0.087 120.642 120.570 -0.024 0.000 2.127 120 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 120 I C 2.129 178.235 176.117 -0.018 0.000 1.075 120 I CA 1.256 62.544 61.300 -0.020 0.000 1.334 120 I CB -0.596 37.392 38.000 -0.022 0.000 1.040 120 I HN 0.237 nan 8.210 nan 0.000 0.405 121 I N 0.866 121.424 120.570 -0.019 0.000 2.118 121 I HA -0.318 3.851 4.170 -0.001 0.000 0.241 121 I C 2.562 178.670 176.117 -0.015 0.000 1.070 121 I CA 1.799 63.089 61.300 -0.017 0.000 1.327 121 I CB -0.607 37.382 38.000 -0.018 0.000 1.034 121 I HN 0.284 nan 8.210 nan 0.000 0.405 122 E N 0.612 120.803 120.200 -0.016 0.000 2.110 122 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 122 E C 2.003 178.596 176.600 -0.012 0.000 0.988 122 E CA 0.879 57.271 56.400 -0.014 0.000 0.804 122 E CB -0.134 29.558 29.700 -0.014 0.000 0.745 122 E HN 0.458 nan 8.360 nan 0.000 0.458 123 N N 0.511 119.204 118.700 -0.012 0.000 2.084 123 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 123 N C 2.023 177.527 175.510 -0.009 0.000 1.030 123 N CA 0.979 54.022 53.050 -0.011 0.000 0.849 123 N CB -0.203 38.277 38.487 -0.011 0.000 1.012 123 N HN -0.008 nan 8.380 nan 0.000 0.423 124 V N 2.312 122.219 119.914 -0.010 0.000 2.215 124 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 124 V C 1.237 177.326 176.094 -0.008 0.000 1.047 124 V CA 1.750 64.044 62.300 -0.009 0.000 0.999 124 V CB -0.690 31.127 31.823 -0.010 0.000 0.635 124 V HN 0.511 nan 8.190 nan 0.000 0.450 133 K N 1.708 122.106 120.400 -0.003 0.000 2.468 133 K HA 0.741 5.060 4.320 -0.001 0.000 0.252 133 K C -2.683 173.915 176.600 -0.004 0.000 0.932 133 K CA -0.689 55.596 56.287 -0.004 0.000 0.794 133 K CB 1.423 33.921 32.500 -0.003 0.000 1.241 133 K HN 0.703 nan 8.250 nan 0.000 0.428 134 P HA 0.147 nan 4.420 nan 0.000 0.263 134 P C 0.456 177.753 177.300 -0.006 0.000 1.386 134 P CA 0.155 63.252 63.100 -0.006 0.000 0.797 134 P CB -0.391 31.305 31.700 -0.007 0.000 1.381 135 I N 0.658 121.225 120.570 -0.005 0.000 2.206 135 I HA -0.224 3.945 4.170 -0.001 0.000 0.239 135 I C 2.645 178.759 176.117 -0.005 0.000 1.078 135 I CA 1.192 62.489 61.300 -0.005 0.000 1.367 135 I CB -0.800 37.197 38.000 -0.004 0.000 1.078 135 I HN 0.047 nan 8.210 nan 0.000 0.413 136 Q N 0.957 120.755 119.800 -0.004 0.000 2.439 136 Q HA -0.174 4.165 4.340 -0.001 0.000 0.211 136 Q C 1.475 177.472 176.000 -0.005 0.000 0.978 136 Q CA 1.065 56.866 55.803 -0.004 0.000 0.897 136 Q CB -0.183 28.554 28.738 -0.003 0.000 0.956 136 Q HN 0.461 nan 8.270 nan 0.000 0.483 137 E N 1.739 121.935 120.200 -0.006 0.000 2.008 137 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 137 E C 2.135 178.729 176.600 -0.009 0.000 0.986 137 E CA 1.300 57.695 56.400 -0.008 0.000 0.807 137 E CB -0.630 29.065 29.700 -0.009 0.000 0.766 137 E HN 0.495 nan 8.360 nan 0.000 0.450 138 A N 1.212 124.027 122.820 -0.009 0.000 2.194 138 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 138 A C 2.400 179.979 177.584 -0.009 0.000 1.162 138 A CA 1.238 53.269 52.037 -0.010 0.000 0.674 138 A CB -0.393 18.601 19.000 -0.009 0.000 0.789 138 A HN 0.117 nan 8.150 nan 0.000 0.470 139 V N -1.695 118.215 119.914 -0.007 0.000 2.575 139 V HA -0.062 4.058 4.120 -0.001 0.000 0.242 139 V C 2.615 178.706 176.094 -0.005 0.000 1.045 139 V CA 1.745 64.042 62.300 -0.006 0.000 1.065 139 V CB -0.226 31.595 31.823 -0.004 0.000 0.717 139 V HN 0.597 nan 8.190 nan 0.000 0.467 140 S N -0.008 115.689 115.700 -0.006 0.000 2.387 140 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 140 S C 1.739 176.333 174.600 -0.009 0.000 1.026 140 S CA 1.119 59.316 58.200 -0.005 0.000 0.972 140 S CB -0.205 62.992 63.200 -0.005 0.000 0.814 140 S HN 0.612 nan 8.310 nan 0.000 0.477 141 E N 0.652 120.845 120.200 -0.012 0.000 2.511 141 E HA 0.064 4.413 4.350 -0.001 0.000 0.196 141 E C 1.427 178.017 176.600 -0.018 0.000 1.066 141 E CA 0.094 56.483 56.400 -0.017 0.000 0.871 141 E CB -0.058 29.631 29.700 -0.019 0.000 0.863 141 E HN 0.419 nan 8.360 nan 0.000 0.520 142 L N -0.273 120.942 121.223 -0.014 0.000 2.269 142 L HA 0.104 4.443 4.340 -0.001 0.000 0.200 142 L C 2.173 179.037 176.870 -0.011 0.000 1.069 142 L CA 0.744 55.576 54.840 -0.013 0.000 0.804 142 L CB -0.171 41.882 42.059 -0.009 0.000 0.987 142 L HN -0.003 nan 8.230 nan 0.000 0.468 143 M N -0.269 119.327 119.600 -0.007 0.000 2.159 143 M HA -0.203 4.276 4.480 -0.001 0.000 0.263 143 M C 1.962 178.259 176.300 -0.004 0.000 1.063 143 M CA 1.711 57.010 55.300 -0.002 0.000 1.110 143 M CB -0.150 32.451 32.600 0.001 0.000 1.374 143 M HN 0.196 nan 8.290 nan 0.000 0.411 144 E N -0.428 119.766 120.200 -0.010 0.000 2.152 144 E HA -0.026 4.323 4.350 -0.001 0.000 0.192 144 E C 1.814 178.397 176.600 -0.029 0.000 0.983 144 E CA 1.118 57.508 56.400 -0.017 0.000 0.818 144 E CB -0.175 29.512 29.700 -0.023 0.000 0.758 144 E HN 0.540 nan 8.360 nan 0.000 0.467 145 I N 1.005 121.556 120.570 -0.030 0.000 2.830 145 I HA -0.185 3.984 4.170 -0.001 0.000 0.263 145 I C 1.602 177.701 176.117 -0.030 0.000 1.230 145 I CA 0.963 62.239 61.300 -0.039 0.000 1.480 145 I CB -0.129 37.849 38.000 -0.036 0.000 1.095 145 I HN 0.171 nan 8.210 nan 0.000 0.455 146 E N 0.968 121.159 120.200 -0.016 0.000 2.127 146 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 146 E C 2.295 178.897 176.600 0.004 0.000 0.964 146 E CA 0.854 57.251 56.400 -0.006 0.000 0.832 146 E CB -0.044 29.655 29.700 -0.001 0.000 0.790 146 E HN 0.383 nan 8.360 nan 0.000 0.465 147 A N 1.356 124.182 122.820 0.009 0.000 2.121 147 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 147 A C 2.129 179.736 177.584 0.038 0.000 1.154 147 A CA 0.960 53.014 52.037 0.028 0.000 0.679 147 A CB -0.250 18.769 19.000 0.032 0.000 0.795 147 A HN 0.049 nan 8.150 nan 0.000 0.458 148 S N -0.276 115.424 115.700 -0.001 0.000 2.603 148 S HA 0.133 4.602 4.470 -0.001 0.000 0.220 148 S C 1.196 175.793 174.600 -0.006 0.000 0.967 148 S CA 0.398 58.577 58.200 -0.035 0.000 0.920 148 S CB -0.005 63.119 63.200 -0.127 0.000 0.773 148 S HN 0.668 nan 8.310 nan 0.000 0.529 149 G N 2.310 111.120 108.800 0.016 0.000 3.064 149 G HA2 0.351 4.310 3.960 -0.001 0.000 0.286 149 G HA3 0.351 4.310 3.960 -0.001 0.000 0.286 149 G C -0.429 174.506 174.900 0.059 0.000 0.834 149 G CA -0.354 44.761 45.100 0.026 0.000 1.856 149 G HN 0.186 nan 8.290 nan 0.000 0.559 150 T N 2.539 117.153 114.554 0.100 0.000 2.738 150 T HA 0.295 4.644 4.350 -0.001 0.000 0.298 150 T C -0.248 174.504 174.700 0.086 0.000 0.962 150 T CA -0.384 61.785 62.100 0.116 0.000 0.972 150 T CB 1.579 70.565 68.868 0.195 0.000 0.928 150 T HN 0.362 nan 8.240 nan 0.000 0.474 151 D N 1.708 122.141 120.400 0.055 0.000 2.564 151 D HA 0.290 4.929 4.640 -0.001 0.000 0.273 151 D C 0.490 176.805 176.300 0.025 0.000 1.192 151 D CA -0.402 53.619 54.000 0.036 0.000 1.080 151 D CB 1.469 42.283 40.800 0.025 0.000 1.160 151 D HN 0.571 nan 8.370 nan 0.000 0.607 152 D N -1.771 118.637 120.400 0.012 0.000 2.514 152 D HA 0.037 4.676 4.640 -0.001 0.000 0.225 152 D C -0.440 175.862 176.300 0.004 0.000 1.159 152 D CA -0.014 53.987 54.000 0.002 0.000 0.823 152 D CB 0.398 41.188 40.800 -0.015 0.000 1.097 152 D HN -0.006 nan 8.370 nan 0.000 0.519 153 D N 1.486 121.890 120.400 0.008 0.000 2.458 153 D HA 0.218 4.857 4.640 -0.001 0.000 0.258 153 D C -0.866 175.441 176.300 0.011 0.000 1.134 153 D CA -0.284 53.721 54.000 0.009 0.000 0.915 153 D CB 1.203 42.007 40.800 0.007 0.000 1.028 153 D HN 0.073 nan 8.370 nan 0.000 0.508 154 D N 0.044 120.452 120.400 0.013 0.000 2.423 154 D HA 0.516 5.155 4.640 -0.001 0.000 0.255 154 D C 0.245 176.552 176.300 0.012 0.000 1.174 154 D CA -0.546 53.462 54.000 0.013 0.000 1.008 154 D CB 1.056 41.865 40.800 0.015 0.000 1.101 154 D HN 0.224 nan 8.370 nan 0.000 0.516 155 G N -0.497 108.310 108.800 0.011 0.000 2.370 155 G HA2 0.483 4.442 3.960 -0.001 0.000 0.317 155 G HA3 0.483 4.442 3.960 -0.001 0.000 0.317 155 G C -1.076 173.830 174.900 0.009 0.000 1.162 155 G CA -0.584 44.522 45.100 0.010 0.000 0.922 155 G HN 0.488 nan 8.290 nan 0.000 0.454 156 S N 2.376 118.081 115.700 0.009 0.000 2.496 156 S HA 0.222 4.692 4.470 -0.001 0.000 0.221 156 S C 0.566 175.171 174.600 0.007 0.000 1.260 156 S CA -0.608 57.597 58.200 0.009 0.000 1.181 156 S CB 0.972 64.179 63.200 0.011 0.000 1.136 156 S HN 0.577 nan 8.310 nan 0.000 0.467 157 I N 1.323 121.896 120.570 0.004 0.000 3.291 157 I HA -0.018 4.151 4.170 -0.001 0.000 0.279 157 I C 0.288 176.405 176.117 -0.000 0.000 1.294 157 I CA 0.767 62.068 61.300 0.002 0.000 1.428 157 I CB 0.131 38.130 38.000 -0.002 0.000 1.070 157 I HN 0.520 nan 8.210 nan 0.000 0.478 158 D N 0.401 120.802 120.400 0.002 0.000 2.348 158 D HA -0.108 4.531 4.640 -0.001 0.000 0.211 158 D C 1.710 178.013 176.300 0.006 0.000 0.998 158 D CA 0.552 54.552 54.000 0.000 0.000 0.873 158 D CB 0.341 41.142 40.800 0.001 0.000 0.925 158 D HN 0.397 nan 8.370 nan 0.000 0.524 159 E N 0.575 120.781 120.200 0.010 0.000 2.207 159 E HA 0.234 4.583 4.350 -0.001 0.000 0.197 159 E C 1.758 178.371 176.600 0.020 0.000 0.914 159 E CA 0.574 56.984 56.400 0.016 0.000 0.914 159 E CB -0.147 29.563 29.700 0.016 0.000 0.893 159 E HN -0.007 nan 8.360 nan 0.000 0.479 160 A N 1.099 123.929 122.820 0.017 0.000 2.216 160 A HA 0.007 4.326 4.320 -0.001 0.000 0.214 160 A C 2.030 179.628 177.584 0.023 0.000 1.160 160 A CA 0.516 52.565 52.037 0.020 0.000 0.725 160 A CB -0.637 18.372 19.000 0.016 0.000 0.784 160 A HN 0.389 nan 8.150 nan 0.000 0.472 161 L N -0.007 121.228 121.223 0.019 0.000 2.072 161 L HA -0.114 4.225 4.340 -0.001 0.000 0.205 161 L C 2.663 179.564 176.870 0.052 0.000 1.079 161 L CA 1.664 56.514 54.840 0.017 0.000 0.752 161 L CB -0.222 41.832 42.059 -0.008 0.000 0.906 161 L HN 0.406 nan 8.230 nan 0.000 0.436 162 V N -2.968 116.984 119.914 0.063 0.000 2.392 162 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 162 V C 2.243 178.401 176.094 0.107 0.000 1.059 162 V CA 2.368 64.736 62.300 0.113 0.000 1.051 162 V CB -1.400 30.474 31.823 0.084 0.000 0.658 162 V HN 0.490 nan 8.190 nan 0.000 0.455 163 T N 0.758 115.350 114.554 0.063 0.000 2.759 163 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 163 T C 1.932 176.663 174.700 0.050 0.000 1.042 163 T CA 1.912 64.039 62.100 0.045 0.000 1.140 163 T CB -0.408 68.478 68.868 0.031 0.000 0.864 163 T HN 0.465 nan 8.240 nan 0.000 0.455 164 V N 0.235 120.189 119.914 0.066 0.000 2.346 164 V HA -0.092 4.027 4.120 -0.001 0.000 0.244 164 V C 2.038 178.205 176.094 0.121 0.000 1.037 164 V CA 1.074 63.414 62.300 0.067 0.000 1.029 164 V CB -0.823 31.029 31.823 0.050 0.000 0.663 164 V HN 0.355 nan 8.190 nan 0.000 0.454 165 Y N 1.934 122.227 120.300 -0.013 0.000 2.062 165 Y HA -0.356 4.194 4.550 -0.001 0.000 0.276 165 Y C 2.460 178.352 175.900 -0.014 0.000 1.189 165 Y CA 2.243 60.335 58.100 -0.013 0.000 1.130 165 Y CB -0.790 37.664 38.460 -0.010 0.000 0.959 165 Y HN 0.358 nan 8.280 nan 0.000 0.499 166 E N 0.077 120.246 120.200 -0.052 0.000 2.065 166 E HA -0.279 4.070 4.350 -0.001 0.000 0.201 166 E C 2.321 178.866 176.600 -0.091 0.000 1.016 166 E CA 2.008 58.319 56.400 -0.149 0.000 0.818 166 E CB -0.446 29.208 29.700 -0.077 0.000 0.749 166 E HN 0.691 nan 8.360 nan 0.000 0.453 167 E N 0.019 120.203 120.200 -0.027 0.000 2.150 167 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 167 E C 1.971 178.561 176.600 -0.016 0.000 0.985 167 E CA 0.821 57.208 56.400 -0.021 0.000 0.814 167 E CB -0.051 29.644 29.700 -0.009 0.000 0.752 167 E HN 0.288 nan 8.360 nan 0.000 0.466 168 I N 0.802 121.384 120.570 0.021 0.000 2.202 168 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 168 I C 2.617 178.744 176.117 0.017 0.000 1.091 168 I CA 1.082 62.407 61.300 0.041 0.000 1.368 168 I CB -0.349 37.731 38.000 0.132 0.000 1.058 168 I HN 0.228 nan 8.210 nan 0.000 0.410 169 E N 1.257 121.440 120.200 -0.029 0.000 1.996 169 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 169 E C 1.097 177.660 176.600 -0.062 0.000 1.002 169 E CA 1.360 57.711 56.400 -0.083 0.000 0.840 169 E CB -0.013 29.538 29.700 -0.247 0.000 0.786 169 E HN 0.409 nan 8.360 nan 0.000 0.469 170 S N 0.539 116.193 115.700 -0.077 0.000 3.232 170 S HA 0.288 4.757 4.470 -0.001 0.000 0.298 170 S C -0.208 174.370 174.600 -0.037 0.000 1.159 170 S CA -0.122 58.047 58.200 -0.053 0.000 1.240 170 S CB 0.483 63.651 63.200 -0.055 0.000 1.584 170 S HN 0.423 nan 8.310 nan 0.000 0.558 171 A N 3.229 126.033 122.820 -0.028 0.000 2.280 171 A HA 0.400 4.719 4.320 -0.001 0.000 0.320 171 A C -0.079 177.498 177.584 -0.011 0.000 1.366 171 A CA -0.926 51.096 52.037 -0.025 0.000 0.938 171 A CB 0.184 19.169 19.000 -0.024 0.000 1.157 171 A HN 0.690 nan 8.150 nan 0.000 0.536 172 D N 3.202 123.597 120.400 -0.009 0.000 2.398 172 D HA 0.109 4.748 4.640 -0.001 0.000 0.250 172 D C 1.381 177.702 176.300 0.035 0.000 1.287 172 D CA 0.500 54.506 54.000 0.010 0.000 0.992 172 D CB 0.618 41.424 40.800 0.010 0.000 1.071 172 D HN 0.647 nan 8.370 nan 0.000 0.514 173 G N 2.348 111.173 108.800 0.042 0.000 2.894 173 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.203 173 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.203 173 G C 0.575 175.539 174.900 0.108 0.000 1.173 173 G CA -0.046 45.101 45.100 0.077 0.000 0.854 173 G HN 0.393 nan 8.290 nan 0.000 0.510 174 N N -0.045 118.715 118.700 0.101 0.000 2.519 174 N HA 0.263 5.003 4.740 -0.001 0.000 0.286 174 N C -0.617 174.955 175.510 0.103 0.000 1.079 174 N CA -0.956 52.144 53.050 0.082 0.000 0.878 174 N CB 1.451 39.964 38.487 0.043 0.000 1.375 174 N HN -0.133 nan 8.380 nan 0.000 0.514 175 I N 2.126 122.764 120.570 0.113 0.000 2.790 175 I HA -0.314 3.855 4.170 -0.001 0.000 0.152 175 I C 1.792 177.964 176.117 0.090 0.000 0.895 175 I CA 0.842 62.205 61.300 0.104 0.000 2.734 175 I CB -0.346 37.650 38.000 -0.006 0.000 0.603 175 I HN 0.621 nan 8.210 nan 0.000 0.353 176 T N 4.138 118.766 114.554 0.123 0.000 2.770 176 T HA 0.064 4.414 4.350 -0.001 0.000 0.258 176 T C 1.246 175.976 174.700 0.050 0.000 1.039 176 T CA 1.044 63.186 62.100 0.070 0.000 1.143 176 T CB -0.239 68.665 68.868 0.060 0.000 0.866 176 T HN 0.826 nan 8.240 nan 0.000 0.428 177 G N 0.909 109.744 108.800 0.058 0.000 2.714 177 G HA2 0.445 4.404 3.960 -0.001 0.000 0.197 177 G HA3 0.445 4.404 3.960 -0.001 0.000 0.197 177 G C -0.599 174.307 174.900 0.011 0.000 1.449 177 G CA -0.527 44.599 45.100 0.043 0.000 1.065 177 G HN 0.249 nan 8.290 nan 0.000 0.575 178 V N 3.338 123.260 119.914 0.014 0.000 2.427 178 V HA 0.235 4.354 4.120 -0.001 0.000 0.268 178 V C -1.683 174.337 176.094 -0.123 0.000 1.046 178 V CA -1.092 61.202 62.300 -0.011 0.000 0.970 178 V CB 1.001 32.862 31.823 0.063 0.000 1.001 178 V HN 0.485 nan 8.190 nan 0.000 0.476 179 P HA 0.110 nan 4.420 nan 0.000 0.271 179 P C 0.764 177.908 177.300 -0.260 0.000 1.216 179 P CA -0.072 62.904 63.100 -0.208 0.000 0.776 179 P CB 1.172 32.785 31.700 -0.145 0.000 0.881 180 S N 1.960 117.453 115.700 -0.346 0.000 2.414 180 S HA 0.098 4.567 4.470 -0.001 0.000 0.227 180 S C 1.530 175.883 174.600 -0.411 0.000 1.022 180 S CA 0.972 59.005 58.200 -0.278 0.000 0.958 180 S CB -1.109 62.008 63.200 -0.138 0.000 0.797 180 S HN 0.752 nan 8.310 nan 0.000 0.493 181 G N 0.050 108.598 108.800 -0.419 0.000 2.179 181 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 181 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 181 G C -0.262 174.226 174.900 -0.688 0.000 0.990 181 G CA -0.140 44.620 45.100 -0.567 0.000 0.646 181 G HN 0.476 nan 8.290 nan 0.000 0.517 182 F N 2.011 121.931 119.950 -0.051 0.000 2.366 182 F HA 0.446 4.972 4.527 -0.001 0.000 0.366 182 F C 1.743 177.526 175.800 -0.029 0.000 1.096 182 F CA -0.206 57.791 58.000 -0.005 0.000 1.060 182 F CB 1.175 40.198 39.000 0.039 0.000 1.282 182 F HN 0.118 nan 8.300 nan 0.000 0.450 183 T N -1.755 112.866 114.554 0.111 0.000 2.680 183 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 183 T C 1.475 176.192 174.700 0.028 0.000 1.033 183 T CA 1.752 63.873 62.100 0.035 0.000 1.152 183 T CB -0.053 68.834 68.868 0.032 0.000 0.859 183 T HN 0.417 nan 8.240 nan 0.000 0.452 184 E N 0.408 120.653 120.200 0.075 0.000 2.358 184 E HA 0.119 4.469 4.350 -0.001 0.000 0.195 184 E C 1.934 178.556 176.600 0.037 0.000 1.010 184 E CA 0.274 56.701 56.400 0.046 0.000 0.856 184 E CB -0.106 29.629 29.700 0.059 0.000 0.795 184 E HN 0.458 nan 8.360 nan 0.000 0.504 185 L N 1.035 122.301 121.223 0.072 0.000 2.145 185 L HA 0.021 4.360 4.340 -0.001 0.000 0.201 185 L C 1.312 178.163 176.870 -0.032 0.000 1.075 185 L CA 1.537 56.412 54.840 0.058 0.000 0.773 185 L CB -0.163 41.988 42.059 0.153 0.000 0.936 185 L HN -0.182 nan 8.230 nan 0.000 0.451 186 D N -0.182 120.166 120.400 -0.086 0.000 2.310 186 D HA -0.149 4.490 4.640 -0.001 0.000 0.212 186 D C 1.731 177.814 176.300 -0.362 0.000 0.965 186 D CA 0.624 54.500 54.000 -0.206 0.000 0.879 186 D CB -0.147 40.535 40.800 -0.196 0.000 0.921 186 D HN 0.284 nan 8.370 nan 0.000 0.510 187 R N -0.237 120.096 120.500 -0.279 0.000 2.340 187 R HA 0.149 4.488 4.340 -0.001 0.000 0.215 187 R C 1.198 177.337 176.300 -0.269 0.000 1.017 187 R CA 0.145 56.025 56.100 -0.367 0.000 1.111 187 R CB 0.067 30.270 30.300 -0.162 0.000 1.049 187 R HN 0.172 nan 8.270 nan 0.000 0.490 188 M N -3.090 116.405 119.600 -0.176 0.000 2.195 188 M HA 0.021 4.501 4.480 -0.001 0.000 0.243 188 M C 1.737 178.170 176.300 0.220 0.000 1.313 188 M CA 0.522 55.856 55.300 0.056 0.000 1.077 188 M CB 0.954 33.617 32.600 0.104 0.000 1.664 188 M HN 0.072 nan 8.290 nan 0.000 0.584 189 T N -2.829 111.819 114.554 0.156 0.000 3.039 189 T HA 0.059 4.408 4.350 -0.001 0.000 0.250 189 T C 0.340 175.227 174.700 0.311 0.000 1.052 189 T CA 0.386 62.675 62.100 0.314 0.000 1.125 189 T CB -0.222 68.710 68.868 0.108 0.000 0.908 189 T HN 0.338 nan 8.240 nan 0.000 0.473 190 Y N 1.698 122.006 120.300 0.012 0.000 3.477 190 Y HA 0.061 4.610 4.550 -0.001 0.000 0.216 190 Y C 0.938 176.814 175.900 -0.040 0.000 1.296 190 Y CA 0.907 59.000 58.100 -0.012 0.000 1.535 190 Y CB -1.978 36.487 38.460 0.008 0.000 1.482 190 Y HN 0.970 nan 8.280 nan 0.000 0.597 191 G N -0.825 107.943 108.800 -0.054 0.000 3.153 191 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.686 191 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.686 191 G C -0.372 174.502 174.900 -0.043 0.000 0.995 191 G CA -0.622 44.401 45.100 -0.128 0.000 0.783 191 G HN 0.523 nan 8.290 nan 0.000 0.551 192 Y N 2.715 123.033 120.300 0.030 0.000 2.881 192 Y HA 0.019 4.568 4.550 -0.001 0.000 0.335 192 Y C 1.892 177.811 175.900 0.032 0.000 1.263 192 Y CA 0.002 58.113 58.100 0.019 0.000 1.572 192 Y CB 0.448 38.901 38.460 -0.011 0.000 1.237 192 Y HN 0.476 nan 8.280 nan 0.000 0.568 193 K N 2.726 123.243 120.400 0.195 0.000 2.863 193 K HA 0.074 4.393 4.320 -0.001 0.000 0.315 193 K C 1.142 177.799 176.600 0.095 0.000 1.051 193 K CA 0.195 56.555 56.287 0.122 0.000 1.028 193 K CB 0.070 32.635 32.500 0.108 0.000 1.129 193 K HN 0.690 nan 8.250 nan 0.000 0.459 194 R N 0.200 120.738 120.500 0.063 0.000 2.250 194 R HA 0.022 4.361 4.340 -0.001 0.000 0.194 194 R C 1.906 178.219 176.300 0.022 0.000 0.927 194 R CA 0.399 56.522 56.100 0.038 0.000 1.052 194 R CB 0.269 30.583 30.300 0.024 0.000 1.055 194 R HN 0.398 nan 8.270 nan 0.000 0.537 195 R N -0.185 120.333 120.500 0.030 0.000 2.362 195 R HA 0.173 4.512 4.340 -0.001 0.000 0.227 195 R C 0.010 176.334 176.300 0.041 0.000 0.905 195 R CA 0.068 56.179 56.100 0.018 0.000 1.067 195 R CB -0.390 29.921 30.300 0.018 0.000 1.078 195 R HN -0.004 nan 8.270 nan 0.000 0.516 196 N N 0.586 119.323 118.700 0.061 0.000 2.453 196 N HA 0.043 4.782 4.740 -0.001 0.000 0.253 196 N C -1.440 174.137 175.510 0.111 0.000 1.252 196 N CA -0.123 52.973 53.050 0.077 0.000 0.917 196 N CB 0.418 38.946 38.487 0.069 0.000 1.117 196 N HN 0.073 nan 8.380 nan 0.000 0.442 197 F N 3.107 123.010 119.950 -0.078 0.000 2.552 197 F HA 0.276 4.802 4.527 -0.001 0.000 0.369 197 F C -0.385 175.335 175.800 -0.135 0.000 1.112 197 F CA -1.004 56.934 58.000 -0.103 0.000 1.129 197 F CB 0.134 39.089 39.000 -0.076 0.000 1.360 197 F HN 0.130 nan 8.300 nan 0.000 0.473 198 V N 4.343 123.975 119.914 -0.470 0.000 2.785 198 V HA 0.666 4.785 4.120 -0.001 0.000 0.300 198 V C -1.342 174.342 176.094 -0.684 0.000 1.062 198 V CA -0.624 61.338 62.300 -0.563 0.000 1.029 198 V CB 1.703 33.169 31.823 -0.594 0.000 1.024 198 V HN 0.678 nan 8.190 nan 0.000 0.477 199 L N 4.967 125.859 121.223 -0.552 0.000 2.372 199 L HA 0.596 4.935 4.340 -0.001 0.000 0.274 199 L C -0.437 176.253 176.870 -0.300 0.000 0.988 199 L CA -0.144 54.423 54.840 -0.454 0.000 0.833 199 L CB 1.394 43.185 42.059 -0.446 0.000 1.236 199 L HN 0.712 nan 8.230 nan 0.000 0.410 200 I N 5.453 125.915 120.570 -0.180 0.000 2.316 200 I HA 0.476 4.645 4.170 -0.001 0.000 0.286 200 I C 0.252 176.353 176.117 -0.026 0.000 1.107 200 I CA -0.229 61.029 61.300 -0.071 0.000 1.219 200 I CB 0.714 38.748 38.000 0.057 0.000 1.455 200 I HN 0.677 nan 8.210 nan 0.000 0.498 201 A N 5.053 127.871 122.820 -0.004 0.000 2.320 201 A HA 0.996 5.315 4.320 -0.001 0.000 0.334 201 A C -0.222 177.468 177.584 0.176 0.000 1.147 201 A CA -0.304 51.798 52.037 0.108 0.000 0.820 201 A CB 1.532 20.662 19.000 0.216 0.000 1.218 201 A HN 0.783 nan 8.150 nan 0.000 0.482 202 A N 0.910 123.786 122.820 0.093 0.000 2.522 202 A HA 0.608 4.928 4.320 -0.001 0.000 0.294 202 A C -0.772 176.815 177.584 0.005 0.000 1.001 202 A CA -0.877 51.192 52.037 0.053 0.000 0.642 202 A CB 0.550 19.559 19.000 0.014 0.000 1.326 202 A HN 0.729 nan 8.150 nan 0.000 0.435 203 R N 0.077 120.578 120.500 0.001 0.000 2.738 203 R HA 0.407 4.746 4.340 -0.001 0.000 0.268 203 R C -2.498 173.757 176.300 -0.075 0.000 1.062 203 R CA -1.525 54.568 56.100 -0.011 0.000 1.158 203 R CB -0.686 29.648 30.300 0.057 0.000 1.046 203 R HN 0.480 nan 8.270 nan 0.000 0.493 204 P HA 0.003 nan 4.420 nan 0.000 0.267 204 P C -0.476 176.660 177.300 -0.274 0.000 1.200 204 P CA 0.366 63.410 63.100 -0.094 0.000 0.772 204 P CB 0.466 32.147 31.700 -0.031 0.000 0.855 205 S N 1.024 116.588 115.700 -0.226 0.000 3.791 205 S HA -0.117 4.353 4.470 -0.001 0.000 0.393 205 S C 0.523 174.846 174.600 -0.462 0.000 0.936 205 S CA 0.574 58.581 58.200 -0.321 0.000 1.234 205 S CB -1.439 61.528 63.200 -0.388 0.000 0.891 205 S HN 0.517 nan 8.310 nan 0.000 0.519 206 M N -1.174 118.232 119.600 -0.324 0.000 2.268 206 M HA 0.261 4.740 4.480 -0.001 0.000 0.355 206 M C 1.488 177.563 176.300 -0.375 0.000 0.938 206 M CA 1.131 56.221 55.300 -0.350 0.000 1.025 206 M CB 0.295 32.742 32.600 -0.256 0.000 1.773 206 M HN 0.919 nan 8.290 nan 0.000 0.613 207 G N 1.699 110.334 108.800 -0.274 0.000 2.159 207 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.227 207 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.227 207 G C 0.957 175.898 174.900 0.068 0.000 0.986 207 G CA 0.741 45.737 45.100 -0.173 0.000 0.651 207 G HN 0.419 nan 8.290 nan 0.000 0.523 208 K N -0.030 120.378 120.400 0.013 0.000 2.144 208 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 208 K C 2.353 179.051 176.600 0.162 0.000 1.047 208 K CA 2.454 58.787 56.287 0.077 0.000 0.927 208 K CB -0.233 32.300 32.500 0.057 0.000 0.716 208 K HN 0.462 nan 8.250 nan 0.000 0.454 209 T N -0.197 114.452 114.554 0.158 0.000 2.901 209 T HA 0.073 4.423 4.350 -0.001 0.000 0.252 209 T C 1.873 176.698 174.700 0.207 0.000 1.035 209 T CA 0.826 63.025 62.100 0.166 0.000 1.142 209 T CB -0.151 68.797 68.868 0.132 0.000 0.869 209 T HN 0.353 nan 8.240 nan 0.000 0.442 210 A N 1.146 124.137 122.820 0.285 0.000 1.972 210 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 210 A C 1.959 179.837 177.584 0.490 0.000 1.169 210 A CA 1.110 53.397 52.037 0.415 0.000 0.635 210 A CB -0.953 18.389 19.000 0.570 0.000 0.810 210 A HN 0.459 nan 8.150 nan 0.000 0.446 211 F N 0.858 120.923 119.950 0.192 0.000 2.234 211 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 211 F C 2.366 178.124 175.800 -0.070 0.000 1.087 211 F CA 0.854 58.690 58.000 -0.273 0.000 1.340 211 F CB -0.295 38.449 39.000 -0.427 0.000 1.031 211 F HN 0.245 nan 8.300 nan 0.000 0.500 212 A N 0.439 123.267 122.820 0.014 0.000 1.872 212 A HA -0.050 4.269 4.320 -0.001 0.000 0.214 212 A C 2.194 179.757 177.584 -0.035 0.000 1.187 212 A CA 1.391 53.399 52.037 -0.049 0.000 0.614 212 A CB -1.138 17.897 19.000 0.058 0.000 0.826 212 A HN 0.406 nan 8.150 nan 0.000 0.442 213 L N -0.744 120.508 121.223 0.049 0.000 2.353 213 L HA -0.154 4.185 4.340 -0.001 0.000 0.220 213 L C 2.444 179.340 176.870 0.043 0.000 1.133 213 L CA 1.370 56.244 54.840 0.057 0.000 0.798 213 L CB -0.282 41.835 42.059 0.097 0.000 0.922 213 L HN 0.327 nan 8.230 nan 0.000 0.445 214 K N 0.418 120.840 120.400 0.036 0.000 2.021 214 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 214 K C 2.059 178.588 176.600 -0.119 0.000 1.047 214 K CA 1.353 57.654 56.287 0.024 0.000 0.943 214 K CB -0.120 32.470 32.500 0.150 0.000 0.725 214 K HN 0.201 nan 8.250 nan 0.000 0.439 215 Q N -0.139 119.533 119.800 -0.212 0.000 2.234 215 Q HA -0.112 4.227 4.340 -0.001 0.000 0.206 215 Q C 1.981 177.914 176.000 -0.113 0.000 0.980 215 Q CA 1.274 56.947 55.803 -0.217 0.000 0.869 215 Q CB -0.234 28.379 28.738 -0.208 0.000 0.912 215 Q HN 0.408 nan 8.270 nan 0.000 0.436 216 A N 1.863 124.640 122.820 -0.072 0.000 1.865 216 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 216 A C 2.055 179.617 177.584 -0.036 0.000 1.191 216 A CA 1.846 53.865 52.037 -0.031 0.000 0.623 216 A CB -0.466 18.530 19.000 -0.007 0.000 0.826 216 A HN 0.224 nan 8.150 nan 0.000 0.444 217 K N -0.912 119.464 120.400 -0.042 0.000 2.031 217 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 217 K C 1.825 178.386 176.600 -0.065 0.000 1.049 217 K CA 1.175 57.438 56.287 -0.041 0.000 0.939 217 K CB -0.261 32.223 32.500 -0.028 0.000 0.717 217 K HN 0.390 nan 8.250 nan 0.000 0.438 218 N N 0.898 119.534 118.700 -0.107 0.000 2.184 218 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 218 N C 1.707 177.151 175.510 -0.109 0.000 1.011 218 N CA 1.686 54.650 53.050 -0.143 0.000 0.867 218 N CB -0.147 38.184 38.487 -0.260 0.000 0.993 218 N HN 0.346 nan 8.380 nan 0.000 0.433 219 M N -0.803 118.747 119.600 -0.084 0.000 2.288 219 M HA -0.006 4.474 4.480 -0.001 0.000 0.266 219 M C 2.139 178.418 176.300 -0.035 0.000 1.072 219 M CA 0.717 55.986 55.300 -0.051 0.000 1.132 219 M CB -0.085 32.503 32.600 -0.021 0.000 1.386 219 M HN -0.044 nan 8.290 nan 0.000 0.432 220 S N 0.122 115.802 115.700 -0.033 0.000 2.515 220 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 220 S C 1.098 175.682 174.600 -0.028 0.000 0.987 220 S CA 1.068 59.253 58.200 -0.025 0.000 0.936 220 S CB -0.221 62.965 63.200 -0.022 0.000 0.766 220 S HN 0.349 nan 8.310 nan 0.000 0.528 221 D N 1.031 121.407 120.400 -0.039 0.000 2.240 221 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 221 D C 1.436 177.714 176.300 -0.036 0.000 0.963 221 D CA 0.407 54.384 54.000 -0.038 0.000 0.863 221 D CB -0.432 40.339 40.800 -0.047 0.000 0.973 221 D HN 0.334 nan 8.370 nan 0.000 0.501 222 N N 1.406 120.082 118.700 -0.041 0.000 2.421 222 N HA -0.111 4.628 4.740 -0.001 0.000 0.201 222 N C -0.496 175.000 175.510 -0.023 0.000 1.198 222 N CA 0.354 53.383 53.050 -0.035 0.000 0.838 222 N CB 0.057 38.517 38.487 -0.045 0.000 1.011 222 N HN 0.014 nan 8.380 nan 0.000 0.463 223 D N 1.129 121.518 120.400 -0.020 0.000 2.746 223 D HA -0.165 4.474 4.640 -0.001 0.000 0.241 223 D C -1.250 175.046 176.300 -0.007 0.000 1.140 223 D CA 0.893 54.886 54.000 -0.012 0.000 0.707 223 D CB -0.781 40.013 40.800 -0.010 0.000 1.034 223 D HN 0.384 nan 8.370 nan 0.000 0.423 224 D N -0.816 119.580 120.400 -0.007 0.000 2.493 224 D HA 0.483 5.122 4.640 -0.001 0.000 0.239 224 D C 0.108 176.412 176.300 0.006 0.000 1.049 224 D CA -0.513 53.488 54.000 0.002 0.000 1.008 224 D CB 2.020 42.823 40.800 0.005 0.000 1.398 224 D HN -0.091 nan 8.370 nan 0.000 0.513 225 V N 1.115 121.038 119.914 0.015 0.000 2.394 225 V HA 0.336 4.455 4.120 -0.001 0.000 0.282 225 V C 0.006 176.120 176.094 0.034 0.000 1.031 225 V CA -0.689 61.624 62.300 0.021 0.000 0.881 225 V CB 1.586 33.426 31.823 0.028 0.000 0.982 225 V HN 0.246 nan 8.190 nan 0.000 0.451 226 V N 4.625 124.558 119.914 0.032 0.000 2.334 226 V HA 0.388 4.507 4.120 -0.001 0.000 0.281 226 V C -0.106 176.031 176.094 0.073 0.000 1.016 226 V CA -0.703 61.625 62.300 0.047 0.000 0.832 226 V CB 1.547 33.386 31.823 0.027 0.000 0.999 226 V HN 0.837 nan 8.190 nan 0.000 0.439 227 N N 4.146 122.927 118.700 0.135 0.000 2.469 227 N HA 0.341 5.080 4.740 -0.001 0.000 0.239 227 N C -0.673 174.994 175.510 0.261 0.000 1.053 227 N CA -0.325 52.866 53.050 0.235 0.000 0.937 227 N CB 1.179 39.892 38.487 0.376 0.000 1.163 227 N HN 0.573 nan 8.380 nan 0.000 0.509 228 L N 3.943 125.255 121.223 0.149 0.000 2.261 228 L HA 0.264 4.603 4.340 -0.001 0.000 0.289 228 L C -0.643 176.320 176.870 0.155 0.000 1.059 228 L CA -0.453 54.475 54.840 0.146 0.000 0.816 228 L CB -0.116 41.980 42.059 0.061 0.000 1.191 228 L HN 0.496 nan 8.230 nan 0.000 0.431 229 H N 2.633 121.826 119.070 0.206 0.000 2.818 229 H HA 0.349 4.905 4.556 -0.001 0.000 0.269 229 H C -0.009 175.411 175.328 0.154 0.000 1.277 229 H CA -0.038 56.147 56.048 0.228 0.000 1.290 229 H CB 0.391 30.273 29.762 0.201 0.000 1.479 229 H HN 0.623 nan 8.280 nan 0.000 0.507 230 S N 3.237 119.043 115.700 0.178 0.000 2.409 230 S HA 0.141 4.610 4.470 -0.001 0.000 0.308 230 S C 0.556 175.211 174.600 0.092 0.000 1.080 230 S CA -0.766 57.502 58.200 0.114 0.000 1.081 230 S CB 0.272 63.508 63.200 0.061 0.000 1.009 230 S HN 0.421 nan 8.310 nan 0.000 0.502 231 L N 2.368 123.644 121.223 0.088 0.000 2.529 231 L HA 0.367 4.707 4.340 -0.001 0.000 0.223 231 L C 2.371 179.227 176.870 -0.022 0.000 1.113 231 L CA 0.806 55.677 54.840 0.052 0.000 0.861 231 L CB -0.620 41.488 42.059 0.081 0.000 1.012 231 L HN 0.738 nan 8.230 nan 0.000 0.461 232 E N -0.166 119.984 120.200 -0.082 0.000 2.127 232 E HA 0.106 4.455 4.350 -0.001 0.000 0.191 232 E C 1.019 177.556 176.600 -0.105 0.000 0.964 232 E CA 0.331 56.623 56.400 -0.180 0.000 0.832 232 E CB 0.337 29.794 29.700 -0.405 0.000 0.790 232 E HN 0.325 nan 8.360 nan 0.000 0.465 233 M N -0.201 119.361 119.600 -0.063 0.000 2.705 233 M HA 0.425 4.904 4.480 -0.001 0.000 0.272 233 M C 0.629 176.920 176.300 -0.014 0.000 1.172 233 M CA -0.611 54.668 55.300 -0.035 0.000 0.901 233 M CB 1.249 33.836 32.600 -0.020 0.000 1.516 233 M HN -0.017 nan 8.290 nan 0.000 0.530 234 G N -0.236 108.559 108.800 -0.010 0.000 2.491 234 G HA2 0.309 4.268 3.960 -0.001 0.000 0.327 234 G HA3 0.309 4.268 3.960 -0.001 0.000 0.327 234 G C 0.129 175.025 174.900 -0.006 0.000 1.189 234 G CA -0.474 44.623 45.100 -0.005 0.000 0.956 234 G HN 0.808 nan 8.290 nan 0.000 0.491 235 K N -0.295 120.099 120.400 -0.011 0.000 2.360 235 K HA -0.067 4.252 4.320 -0.001 0.000 0.201 235 K C 2.019 178.605 176.600 -0.022 0.000 1.046 235 K CA 1.103 57.375 56.287 -0.025 0.000 0.945 235 K CB -0.051 32.427 32.500 -0.036 0.000 0.750 235 K HN 0.457 nan 8.250 nan 0.000 0.464 236 K N 0.083 120.475 120.400 -0.014 0.000 2.029 236 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 236 K C 1.924 178.520 176.600 -0.007 0.000 1.042 236 K CA 1.125 57.406 56.287 -0.011 0.000 0.949 236 K CB -0.022 32.473 32.500 -0.009 0.000 0.740 236 K HN -0.021 nan 8.250 nan 0.000 0.442 237 E N 1.309 121.507 120.200 -0.004 0.000 2.130 237 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 237 E C 1.523 178.128 176.600 0.010 0.000 0.998 237 E CA 1.324 57.725 56.400 0.002 0.000 0.806 237 E CB -0.292 29.409 29.700 0.002 0.000 0.738 237 E HN 0.290 nan 8.360 nan 0.000 0.459 238 N N -0.301 118.403 118.700 0.007 0.000 2.166 238 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 238 N C 1.659 177.175 175.510 0.009 0.000 1.019 238 N CA 0.947 54.006 53.050 0.014 0.000 0.856 238 N CB -0.075 38.416 38.487 0.007 0.000 0.993 238 N HN 0.155 nan 8.380 nan 0.000 0.426 239 I N 1.000 121.569 120.570 -0.002 0.000 2.277 239 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 239 I C 2.388 178.505 176.117 0.000 0.000 1.094 239 I CA 0.793 62.090 61.300 -0.005 0.000 1.393 239 I CB -0.190 37.801 38.000 -0.015 0.000 1.078 239 I HN 0.040 nan 8.210 nan 0.000 0.417 240 K N 1.302 121.702 120.400 0.000 0.000 2.218 240 K HA -0.195 4.124 4.320 -0.001 0.000 0.205 240 K C 2.219 178.826 176.600 0.010 0.000 1.046 240 K CA 1.501 57.788 56.287 -0.000 0.000 0.933 240 K CB 0.057 32.555 32.500 -0.002 0.000 0.728 240 K HN 0.259 nan 8.250 nan 0.000 0.454 241 R N -0.151 120.364 120.500 0.024 0.000 2.100 241 R HA 0.070 4.409 4.340 -0.001 0.000 0.220 241 R C 2.293 178.622 176.300 0.049 0.000 1.091 241 R CA 0.622 56.750 56.100 0.046 0.000 0.986 241 R CB -0.091 30.247 30.300 0.064 0.000 0.888 241 R HN 0.147 nan 8.270 nan 0.000 0.444 242 L N 0.546 121.790 121.223 0.035 0.000 2.191 242 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 242 L C 2.085 178.965 176.870 0.017 0.000 1.103 242 L CA 1.163 56.021 54.840 0.029 0.000 0.769 242 L CB -0.214 41.854 42.059 0.014 0.000 0.908 242 L HN 0.212 nan 8.230 nan 0.000 0.438 243 I N -1.421 119.152 120.570 0.006 0.000 2.296 243 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 243 I C 2.259 178.367 176.117 -0.015 0.000 1.087 243 I CA 0.647 61.941 61.300 -0.010 0.000 1.393 243 I CB -0.165 37.824 38.000 -0.020 0.000 1.093 243 I HN -0.083 nan 8.210 nan 0.000 0.421 244 V N 0.710 120.623 119.914 -0.002 0.000 2.867 244 V HA -0.223 3.896 4.120 -0.001 0.000 0.260 244 V C 2.168 178.281 176.094 0.031 0.000 1.099 244 V CA 2.024 64.328 62.300 0.006 0.000 1.122 244 V CB -0.984 30.858 31.823 0.031 0.000 0.708 244 V HN 0.489 nan 8.190 nan 0.000 0.490 245 T N -0.507 114.073 114.554 0.043 0.000 3.039 245 T HA 0.183 4.533 4.350 -0.001 0.000 0.250 245 T C 2.003 176.720 174.700 0.029 0.000 1.052 245 T CA 0.970 63.113 62.100 0.071 0.000 1.125 245 T CB 0.140 69.075 68.868 0.112 0.000 0.908 245 T HN 0.523 nan 8.240 nan 0.000 0.473 246 A N 1.381 124.202 122.820 0.003 0.000 1.874 246 A HA 0.338 4.657 4.320 -0.001 0.000 0.214 246 A C 2.408 179.964 177.584 -0.046 0.000 1.189 246 A CA 1.366 53.394 52.037 -0.014 0.000 0.615 246 A CB -1.016 17.976 19.000 -0.013 0.000 0.830 246 A HN 0.467 nan 8.150 nan 0.000 0.443 247 G N -1.879 106.880 108.800 -0.069 0.000 2.985 247 G HA2 0.287 4.247 3.960 -0.001 0.000 0.209 247 G HA3 0.287 4.247 3.960 -0.001 0.000 0.209 247 G C 0.647 175.439 174.900 -0.180 0.000 1.165 247 G CA 0.954 45.994 45.100 -0.101 0.000 0.776 247 G HN 0.675 nan 8.290 nan 0.000 0.541 248 S N -0.935 114.626 115.700 -0.232 0.000 3.380 248 S HA -0.224 4.245 4.470 -0.001 0.000 0.300 248 S C 0.766 174.911 174.600 -0.757 0.000 1.255 248 S CA 0.795 58.681 58.200 -0.524 0.000 0.963 248 S CB -2.244 60.668 63.200 -0.479 0.000 1.106 248 S HN 1.004 nan 8.310 nan 0.000 0.629 249 I N -0.310 120.043 120.570 -0.362 0.000 2.779 249 I HA 0.358 4.528 4.170 -0.001 0.000 0.285 249 I C 0.591 176.665 176.117 -0.073 0.000 1.134 249 I CA -0.423 60.736 61.300 -0.236 0.000 1.398 249 I CB 0.477 38.386 38.000 -0.151 0.000 1.404 249 I HN 0.089 nan 8.210 nan 0.000 0.587 250 N N 3.605 122.343 118.700 0.064 0.000 2.497 250 N HA 0.103 4.842 4.740 -0.001 0.000 0.268 250 N C 0.758 176.330 175.510 0.103 0.000 1.171 250 N CA 0.628 53.814 53.050 0.227 0.000 0.948 250 N CB 1.681 40.274 38.487 0.177 0.000 1.069 250 N HN 0.872 nan 8.380 nan 0.000 0.460 251 A N 3.790 126.670 122.820 0.100 0.000 1.933 251 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 251 A C 1.941 179.522 177.584 -0.005 0.000 1.175 251 A CA 1.384 53.441 52.037 0.034 0.000 0.628 251 A CB -0.399 18.613 19.000 0.019 0.000 0.814 251 A HN 0.869 nan 8.150 nan 0.000 0.444 252 Q N -0.440 119.352 119.800 -0.015 0.000 2.187 252 Q HA -0.108 4.231 4.340 -0.001 0.000 0.199 252 Q C 1.876 177.831 176.000 -0.075 0.000 0.957 252 Q CA 1.147 56.921 55.803 -0.049 0.000 0.857 252 Q CB -0.052 28.652 28.738 -0.056 0.000 0.929 252 Q HN 0.669 nan 8.270 nan 0.000 0.453 253 K N 0.806 121.185 120.400 -0.034 0.000 1.971 253 K HA -0.208 4.111 4.320 -0.001 0.000 0.221 253 K C 2.165 178.725 176.600 -0.067 0.000 1.050 253 K CA 1.784 58.056 56.287 -0.024 0.000 0.967 253 K CB -0.577 31.949 32.500 0.043 0.000 0.733 253 K HN 0.314 nan 8.250 nan 0.000 0.445 254 I N 1.264 121.790 120.570 -0.073 0.000 2.074 254 I HA -0.445 3.724 4.170 -0.001 0.000 0.238 254 I C 2.121 178.193 176.117 -0.076 0.000 1.037 254 I CA 1.941 63.184 61.300 -0.096 0.000 1.301 254 I CB -0.252 37.690 38.000 -0.097 0.000 1.016 254 I HN 0.187 nan 8.210 nan 0.000 0.400 255 K N 0.607 120.969 120.400 -0.064 0.000 2.026 255 K HA -0.345 3.974 4.320 -0.001 0.000 0.225 255 K C 1.522 178.090 176.600 -0.054 0.000 0.925 255 K CA 3.445 59.699 56.287 -0.056 0.000 1.000 255 K CB -0.955 31.508 32.500 -0.061 0.000 0.806 255 K HN 0.706 nan 8.250 nan 0.000 0.500 256 A N -2.557 120.219 122.820 -0.073 0.000 1.975 256 A HA 0.522 4.842 4.320 -0.001 0.000 0.197 256 A C 1.985 179.533 177.584 -0.061 0.000 1.537 256 A CA 0.846 52.848 52.037 -0.059 0.000 0.972 256 A CB -0.594 18.368 19.000 -0.064 0.000 1.019 256 A HN 0.422 nan 8.150 nan 0.000 0.488 257 A N 0.357 123.102 122.820 -0.124 0.000 1.829 257 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 257 A C 1.865 179.471 177.584 0.037 0.000 1.207 257 A CA 2.758 54.724 52.037 -0.118 0.000 0.622 257 A CB -0.715 18.013 19.000 -0.452 0.000 0.846 257 A HN 0.631 nan 8.150 nan 0.000 0.447 258 R N -1.506 119.004 120.500 0.018 0.000 3.522 258 R HA -0.369 3.971 4.340 -0.001 0.000 0.490 258 R C 1.833 178.191 176.300 0.097 0.000 0.471 258 R CA 3.021 59.113 56.100 -0.013 0.000 0.322 258 R CB -1.428 28.816 30.300 -0.094 0.000 0.589 258 R HN 0.529 nan 8.270 nan 0.000 0.245 259 R N -0.034 120.555 120.500 0.149 0.000 2.206 259 R HA -0.160 4.179 4.340 -0.001 0.000 0.240 259 R C 0.524 177.001 176.300 0.295 0.000 1.117 259 R CA 2.695 58.968 56.100 0.288 0.000 0.915 259 R CB -0.867 29.551 30.300 0.197 0.000 0.888 259 R HN 0.656 nan 8.270 nan 0.000 0.432 260 D N -1.661 118.872 120.400 0.222 0.000 2.895 260 D HA 0.173 4.813 4.640 -0.001 0.000 0.258 260 D C -0.341 176.111 176.300 0.254 0.000 1.311 260 D CA 0.093 54.213 54.000 0.200 0.000 0.843 260 D CB 0.196 41.084 40.800 0.147 0.000 1.055 260 D HN 0.237 nan 8.370 nan 0.000 0.486 261 F N 0.190 120.184 119.950 0.072 0.000 2.839 261 F HA 0.386 4.912 4.527 -0.001 0.000 0.355 261 F C -0.302 175.518 175.800 0.033 0.000 0.904 261 F CA -0.089 57.935 58.000 0.039 0.000 1.098 261 F CB 0.709 39.718 39.000 0.015 0.000 0.982 261 F HN -0.064 nan 8.300 nan 0.000 0.600 262 A N 0.567 123.490 122.820 0.172 0.000 2.365 262 A HA 0.748 5.067 4.320 -0.001 0.000 0.318 262 A C -0.643 177.017 177.584 0.126 0.000 1.091 262 A CA 0.086 52.165 52.037 0.069 0.000 0.763 262 A CB 0.925 19.922 19.000 -0.006 0.000 1.248 262 A HN 0.260 nan 8.150 nan 0.000 0.442 263 S N 0.836 116.600 115.700 0.107 0.000 2.569 263 S HA 0.669 5.139 4.470 -0.001 0.000 0.280 263 S C -0.063 174.636 174.600 0.166 0.000 1.111 263 S CA -0.056 58.279 58.200 0.225 0.000 0.887 263 S CB 1.287 64.574 63.200 0.145 0.000 1.095 263 S HN 0.934 nan 8.310 nan 0.000 0.476 264 E N -0.615 119.741 120.200 0.260 0.000 3.799 264 E HA -0.222 4.127 4.350 -0.001 0.000 0.320 264 E C -0.155 176.509 176.600 0.107 0.000 0.760 264 E CA 1.406 57.903 56.400 0.161 0.000 1.153 264 E CB -1.388 28.359 29.700 0.078 0.000 1.589 264 E HN 0.744 nan 8.360 nan 0.000 0.448 265 D N -0.938 119.492 120.400 0.050 0.000 2.333 265 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 265 D C 1.248 177.491 176.300 -0.095 0.000 0.984 265 D CA 0.564 54.512 54.000 -0.086 0.000 0.873 265 D CB -0.233 40.447 40.800 -0.199 0.000 0.935 265 D HN 0.365 nan 8.370 nan 0.000 0.521 266 W N 2.007 123.302 121.300 -0.008 0.000 2.387 266 W HA -0.037 4.622 4.660 -0.001 0.000 0.272 266 W C 2.412 178.923 176.519 -0.012 0.000 1.224 266 W CA 0.960 58.301 57.345 -0.007 0.000 1.210 266 W CB -0.657 28.801 29.460 -0.004 0.000 1.125 266 W HN 0.003 nan 8.180 nan 0.000 0.572 267 G N 0.516 109.425 108.800 0.181 0.000 2.402 267 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 267 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 267 G C 1.465 176.389 174.900 0.039 0.000 1.162 267 G CA 0.729 45.885 45.100 0.093 0.000 0.777 267 G HN 0.234 nan 8.290 nan 0.000 0.539 268 K N -0.588 119.813 120.400 0.001 0.000 2.366 268 K HA 0.166 4.485 4.320 -0.001 0.000 0.198 268 K C 2.122 178.694 176.600 -0.045 0.000 1.044 268 K CA 0.164 56.428 56.287 -0.040 0.000 0.973 268 K CB 0.029 32.480 32.500 -0.083 0.000 0.767 268 K HN 0.266 nan 8.250 nan 0.000 0.475 269 L N 0.282 121.483 121.223 -0.036 0.000 2.130 269 L HA 0.041 4.380 4.340 -0.001 0.000 0.200 269 L C 1.608 178.488 176.870 0.016 0.000 1.075 269 L CA 1.638 56.453 54.840 -0.041 0.000 0.768 269 L CB -0.225 41.771 42.059 -0.104 0.000 0.933 269 L HN -0.143 nan 8.230 nan 0.000 0.451 270 S N 0.045 115.787 115.700 0.069 0.000 2.595 270 S HA -0.050 4.420 4.470 -0.001 0.000 0.235 270 S C 1.593 176.215 174.600 0.037 0.000 0.974 270 S CA 0.990 59.233 58.200 0.072 0.000 0.942 270 S CB -0.342 62.920 63.200 0.103 0.000 0.766 270 S HN 0.473 nan 8.310 nan 0.000 0.536 271 M N 0.884 120.495 119.600 0.019 0.000 2.800 271 M HA 0.253 4.732 4.480 -0.001 0.000 0.257 271 M C 1.981 178.278 176.300 -0.005 0.000 1.309 271 M CA 0.976 56.279 55.300 0.005 0.000 1.202 271 M CB -0.723 31.875 32.600 -0.003 0.000 1.273 271 M HN 0.271 nan 8.290 nan 0.000 0.528 272 A N 1.396 124.208 122.820 -0.014 0.000 1.873 272 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 272 A C 2.002 179.580 177.584 -0.011 0.000 1.186 272 A CA 1.476 53.501 52.037 -0.019 0.000 0.616 272 A CB -1.043 17.938 19.000 -0.032 0.000 0.823 272 A HN 0.571 nan 8.150 nan 0.000 0.442 273 I N -0.091 120.476 120.570 -0.005 0.000 2.315 273 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 273 I C 2.558 178.675 176.117 0.001 0.000 1.125 273 I CA 1.089 62.389 61.300 0.000 0.000 1.392 273 I CB -0.512 37.496 38.000 0.013 0.000 1.065 273 I HN 0.426 nan 8.210 nan 0.000 0.424 274 G N 0.124 108.926 108.800 0.002 0.000 2.394 274 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 274 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 274 G C 1.534 176.431 174.900 -0.006 0.000 1.176 274 G CA 0.230 45.330 45.100 0.000 0.000 0.786 274 G HN 0.256 nan 8.290 nan 0.000 0.533 275 E N 0.555 120.750 120.200 -0.008 0.000 2.070 275 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 275 E C 2.627 179.219 176.600 -0.013 0.000 1.004 275 E CA 0.862 57.255 56.400 -0.011 0.000 0.805 275 E CB -0.228 29.464 29.700 -0.014 0.000 0.744 275 E HN 0.332 nan 8.360 nan 0.000 0.451 276 I N 1.270 121.832 120.570 -0.013 0.000 2.394 276 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 276 I C 2.492 178.598 176.117 -0.018 0.000 1.136 276 I CA 1.284 62.575 61.300 -0.015 0.000 1.425 276 I CB -1.499 36.493 38.000 -0.014 0.000 1.079 276 I HN 0.023 nan 8.210 nan 0.000 0.425 277 S N 0.021 115.713 115.700 -0.014 0.000 2.527 277 S HA -0.031 4.438 4.470 -0.001 0.000 0.222 277 S C 1.441 176.033 174.600 -0.014 0.000 0.985 277 S CA 0.481 58.672 58.200 -0.015 0.000 0.921 277 S CB -0.470 62.724 63.200 -0.010 0.000 0.772 277 S HN 0.354 nan 8.310 nan 0.000 0.529 278 N N 1.839 120.532 118.700 -0.013 0.000 2.251 278 N HA 0.225 4.964 4.740 -0.001 0.000 0.217 278 N C -0.186 175.316 175.510 -0.014 0.000 1.124 278 N CA 0.003 53.045 53.050 -0.012 0.000 0.843 278 N CB 0.645 39.126 38.487 -0.010 0.000 1.024 278 N HN 0.585 nan 8.380 nan 0.000 0.501 279 S N -1.628 114.062 115.700 -0.017 0.000 2.718 279 S HA 0.372 4.842 4.470 -0.001 0.000 0.300 279 S C 0.189 174.777 174.600 -0.020 0.000 1.117 279 S CA -0.875 57.314 58.200 -0.019 0.000 1.002 279 S CB 1.224 64.412 63.200 -0.020 0.000 1.092 279 S HN 0.191 nan 8.310 nan 0.000 0.542 280 N N 0.197 118.886 118.700 -0.018 0.000 2.376 280 N HA 0.236 4.975 4.740 -0.001 0.000 0.249 280 N C -0.680 174.819 175.510 -0.019 0.000 1.140 280 N CA -0.187 52.853 53.050 -0.016 0.000 0.870 280 N CB 0.083 38.566 38.487 -0.007 0.000 1.124 280 N HN 0.475 nan 8.380 nan 0.000 0.505 281 I N 1.482 122.035 120.570 -0.029 0.000 2.396 281 I HA 0.105 4.274 4.170 -0.001 0.000 0.289 281 I C 0.063 176.134 176.117 -0.076 0.000 1.056 281 I CA 0.099 61.376 61.300 -0.038 0.000 1.365 281 I CB 0.226 38.206 38.000 -0.035 0.000 1.407 281 I HN 0.082 nan 8.210 nan 0.000 0.509 282 N N 7.110 125.752 118.700 -0.096 0.000 2.372 282 N HA 0.567 5.307 4.740 -0.001 0.000 0.285 282 N C -0.854 174.452 175.510 -0.339 0.000 1.008 282 N CA -0.594 52.315 53.050 -0.235 0.000 0.880 282 N CB 2.400 40.755 38.487 -0.220 0.000 1.239 282 N HN 0.432 nan 8.380 nan 0.000 0.484 283 I N 2.995 123.290 120.570 -0.457 0.000 2.389 283 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 283 I C -1.051 174.736 176.117 -0.549 0.000 0.999 283 I CA -0.611 60.470 61.300 -0.366 0.000 1.129 283 I CB 0.848 38.744 38.000 -0.174 0.000 1.288 283 I HN 0.317 nan 8.210 nan 0.000 0.444 284 F N 4.520 124.360 119.950 -0.183 0.000 2.436 284 F HA 0.318 4.845 4.527 -0.001 0.000 0.340 284 F C 0.635 176.405 175.800 -0.050 0.000 1.113 284 F CA -0.694 57.224 58.000 -0.137 0.000 1.022 284 F CB 1.292 40.121 39.000 -0.284 0.000 1.128 284 F HN 0.485 nan 8.300 nan 0.000 0.466 285 D N 1.117 121.612 120.400 0.159 0.000 2.673 285 D HA 0.030 4.669 4.640 -0.001 0.000 0.278 285 D C -0.013 176.331 176.300 0.072 0.000 1.393 285 D CA -0.414 53.642 54.000 0.093 0.000 0.805 285 D CB 0.011 40.835 40.800 0.040 0.000 1.110 285 D HN 0.402 nan 8.370 nan 0.000 0.476 286 K N 0.684 121.136 120.400 0.087 0.000 2.448 286 K HA 0.277 4.596 4.320 -0.001 0.000 0.278 286 K C 1.274 177.843 176.600 -0.051 0.000 1.009 286 K CA 0.257 56.534 56.287 -0.016 0.000 0.995 286 K CB 1.118 33.528 32.500 -0.151 0.000 0.917 286 K HN 0.037 nan 8.250 nan 0.000 0.481 287 A N 4.090 126.881 122.820 -0.048 0.000 1.859 287 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 287 A C 1.074 178.626 177.584 -0.054 0.000 1.198 287 A CA 1.780 53.795 52.037 -0.038 0.000 0.629 287 A CB -0.739 18.244 19.000 -0.029 0.000 0.830 287 A HN 0.782 nan 8.150 nan 0.000 0.446 288 G N 0.131 108.875 108.800 -0.094 0.000 2.377 288 G HA2 0.520 4.479 3.960 -0.001 0.000 0.316 288 G HA3 0.520 4.479 3.960 -0.001 0.000 0.316 288 G C -0.643 174.141 174.900 -0.193 0.000 1.115 288 G CA -0.420 44.621 45.100 -0.098 0.000 0.952 288 G HN 0.457 nan 8.290 nan 0.000 0.441 289 Q N 1.564 121.281 119.800 -0.138 0.000 2.341 289 Q HA 0.382 4.722 4.340 -0.001 0.000 0.268 289 Q C -0.072 175.920 176.000 -0.013 0.000 1.013 289 Q CA -0.640 55.062 55.803 -0.168 0.000 0.798 289 Q CB 2.107 30.824 28.738 -0.036 0.000 1.253 289 Q HN 0.651 nan 8.270 nan 0.000 0.457 290 S N 0.312 116.033 115.700 0.035 0.000 2.632 290 S HA 0.218 4.687 4.470 -0.001 0.000 0.271 290 S C 1.240 175.905 174.600 0.109 0.000 1.260 290 S CA -0.764 57.478 58.200 0.070 0.000 1.010 290 S CB 1.197 64.438 63.200 0.068 0.000 0.965 290 S HN 0.416 nan 8.310 nan 0.000 0.534 291 V N 2.320 122.280 119.914 0.076 0.000 2.469 291 V HA -0.227 3.892 4.120 -0.001 0.000 0.251 291 V C 2.072 178.259 176.094 0.156 0.000 1.064 291 V CA 2.370 64.721 62.300 0.085 0.000 1.066 291 V CB -1.564 30.301 31.823 0.071 0.000 0.667 291 V HN 0.838 nan 8.190 nan 0.000 0.461 292 N N -0.906 117.871 118.700 0.129 0.000 2.270 292 N HA -0.146 4.593 4.740 -0.001 0.000 0.181 292 N C 1.676 177.270 175.510 0.139 0.000 1.016 292 N CA 1.202 54.315 53.050 0.106 0.000 0.870 292 N CB -0.409 38.075 38.487 -0.005 0.000 0.979 292 N HN 0.656 nan 8.380 nan 0.000 0.431 293 Y N 1.532 121.847 120.300 0.024 0.000 2.114 293 Y HA -0.090 4.459 4.550 -0.001 0.000 0.284 293 Y C 1.867 177.762 175.900 -0.008 0.000 1.143 293 Y CA 1.441 59.546 58.100 0.008 0.000 1.135 293 Y CB -0.278 38.185 38.460 0.006 0.000 0.980 293 Y HN -0.021 nan 8.280 nan 0.000 0.499 294 I N -0.909 119.706 120.570 0.076 0.000 2.208 294 I HA -0.363 3.806 4.170 -0.001 0.000 0.245 294 I C 2.390 178.442 176.117 -0.109 0.000 1.097 294 I CA 1.403 62.602 61.300 -0.169 0.000 1.363 294 I CB -0.680 37.121 38.000 -0.332 0.000 1.051 294 I HN 0.513 nan 8.210 nan 0.000 0.413 295 W N 1.644 122.844 121.300 -0.166 0.000 2.317 295 W HA -0.289 4.370 4.660 -0.001 0.000 0.318 295 W C 2.933 179.363 176.519 -0.148 0.000 1.227 295 W CA 2.161 59.427 57.345 -0.132 0.000 1.269 295 W CB -0.738 28.665 29.460 -0.095 0.000 1.155 295 W HN 0.147 nan 8.180 nan 0.000 0.484 296 S N 0.534 116.335 115.700 0.169 0.000 2.370 296 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 296 S C 1.865 176.410 174.600 -0.091 0.000 1.033 296 S CA 1.565 59.780 58.200 0.024 0.000 1.011 296 S CB -0.341 62.802 63.200 -0.094 0.000 0.852 296 S HN 0.067 nan 8.310 nan 0.000 0.457 297 K N 0.674 120.916 120.400 -0.264 0.000 2.439 297 K HA 0.057 4.377 4.320 -0.001 0.000 0.197 297 K C 1.926 178.437 176.600 -0.148 0.000 1.041 297 K CA 0.990 57.078 56.287 -0.332 0.000 0.970 297 K CB -0.777 31.250 32.500 -0.788 0.000 0.773 297 K HN 0.457 nan 8.250 nan 0.000 0.479 298 T N 0.648 115.141 114.554 -0.100 0.000 2.939 298 T HA 0.030 4.379 4.350 -0.001 0.000 0.254 298 T C 1.894 176.571 174.700 -0.039 0.000 1.041 298 T CA 0.486 62.545 62.100 -0.068 0.000 1.142 298 T CB 0.106 68.877 68.868 -0.162 0.000 0.874 298 T HN 0.232 nan 8.240 nan 0.000 0.452 299 R N 1.321 121.816 120.500 -0.008 0.000 2.080 299 R HA -0.129 4.210 4.340 -0.001 0.000 0.236 299 R C 2.632 178.948 176.300 0.025 0.000 1.137 299 R CA 1.502 57.621 56.100 0.030 0.000 0.943 299 R CB -0.452 29.909 30.300 0.100 0.000 0.846 299 R HN 0.442 nan 8.270 nan 0.000 0.431 300 Q N 0.453 120.266 119.800 0.021 0.000 2.077 300 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 300 Q C 1.717 177.742 176.000 0.042 0.000 0.989 300 Q CA 2.360 58.179 55.803 0.027 0.000 0.853 300 Q CB -0.016 28.732 28.738 0.017 0.000 0.907 300 Q HN 0.303 nan 8.270 nan 0.000 0.418 301 T N 0.438 115.025 114.554 0.056 0.000 2.821 301 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 301 T C 1.614 176.340 174.700 0.044 0.000 1.046 301 T CA 1.382 63.526 62.100 0.073 0.000 1.139 301 T CB -0.114 68.824 68.868 0.118 0.000 0.871 301 T HN 0.263 nan 8.240 nan 0.000 0.454 302 K N 0.770 121.187 120.400 0.028 0.000 2.217 302 K HA 0.029 4.349 4.320 -0.001 0.000 0.202 302 K C 2.496 179.108 176.600 0.019 0.000 1.051 302 K CA 0.609 56.906 56.287 0.016 0.000 0.952 302 K CB 0.052 32.552 32.500 -0.001 0.000 0.736 302 K HN 0.158 nan 8.250 nan 0.000 0.453 303 R N 0.880 121.394 120.500 0.023 0.000 2.062 303 R HA -0.058 4.281 4.340 -0.001 0.000 0.226 303 R C 1.720 178.033 176.300 0.022 0.000 1.125 303 R CA 1.405 57.519 56.100 0.023 0.000 0.966 303 R CB 0.066 30.381 30.300 0.025 0.000 0.861 303 R HN 0.013 nan 8.270 nan 0.000 0.433 304 K N 0.046 120.461 120.400 0.026 0.000 2.209 304 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 304 K C 0.073 176.686 176.600 0.021 0.000 1.048 304 K CA 1.038 57.340 56.287 0.024 0.000 0.940 304 K CB -0.070 32.448 32.500 0.030 0.000 0.729 304 K HN 0.321 nan 8.250 nan 0.000 0.451 305 N N 1.960 120.672 118.700 0.021 0.000 2.800 305 N HA 0.172 4.912 4.740 -0.001 0.000 0.240 305 N C -2.739 172.780 175.510 0.015 0.000 1.096 305 N CA -1.429 51.631 53.050 0.017 0.000 0.877 305 N CB 1.405 39.903 38.487 0.020 0.000 1.138 305 N HN -0.003 nan 8.380 nan 0.000 0.509 306 P HA 0.172 nan 4.420 nan 0.000 0.276 306 P C 0.945 178.251 177.300 0.010 0.000 1.244 306 P CA 0.399 63.506 63.100 0.011 0.000 0.801 306 P CB 1.296 33.002 31.700 0.011 0.000 1.006 307 G N 1.341 110.146 108.800 0.009 0.000 2.328 307 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 307 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 307 G C 0.091 174.996 174.900 0.007 0.000 1.014 307 G CA 0.814 45.918 45.100 0.008 0.000 0.620 307 G HN 0.832 nan 8.290 nan 0.000 0.530 308 K N 0.548 120.953 120.400 0.008 0.000 2.118 308 K HA 0.755 5.074 4.320 -0.001 0.000 0.254 308 K C 0.166 176.772 176.600 0.010 0.000 0.961 308 K CA -1.092 55.200 56.287 0.008 0.000 0.876 308 K CB 1.642 34.147 32.500 0.008 0.000 1.077 308 K HN 0.278 nan 8.250 nan 0.000 0.440 309 R N 0.840 121.346 120.500 0.011 0.000 2.490 309 R HA 0.321 4.660 4.340 -0.001 0.000 0.278 309 R C -0.545 175.764 176.300 0.016 0.000 1.069 309 R CA -0.739 55.369 56.100 0.013 0.000 1.080 309 R CB 1.102 31.413 30.300 0.017 0.000 1.030 309 R HN 0.346 nan 8.270 nan 0.000 0.491 310 V N 3.857 123.780 119.914 0.014 0.000 2.604 310 V HA 0.417 4.536 4.120 -0.001 0.000 0.305 310 V C -0.511 175.596 176.094 0.022 0.000 1.043 310 V CA -0.820 61.492 62.300 0.020 0.000 0.888 310 V CB 1.829 33.660 31.823 0.014 0.000 0.995 310 V HN 0.506 nan 8.190 nan 0.000 0.429 311 I N 4.155 124.748 120.570 0.037 0.000 2.433 311 I HA 0.510 4.680 4.170 -0.001 0.000 0.292 311 I C -0.322 175.830 176.117 0.059 0.000 1.001 311 I CA -0.473 60.852 61.300 0.041 0.000 1.119 311 I CB 2.124 40.154 38.000 0.050 0.000 1.289 311 I HN 0.301 nan 8.210 nan 0.000 0.438 312 V N 6.543 126.486 119.914 0.047 0.000 2.313 312 V HA 0.455 4.574 4.120 -0.001 0.000 0.278 312 V C 0.149 176.295 176.094 0.086 0.000 1.017 312 V CA -0.547 61.803 62.300 0.083 0.000 0.823 312 V CB 0.779 32.610 31.823 0.014 0.000 1.010 312 V HN 0.619 nan 8.190 nan 0.000 0.443 313 M N 5.559 125.242 119.600 0.137 0.000 2.314 313 M HA 0.623 5.102 4.480 -0.001 0.000 0.342 313 M C -0.797 175.607 176.300 0.174 0.000 1.171 313 M CA -0.260 55.109 55.300 0.116 0.000 1.098 313 M CB 1.856 34.512 32.600 0.094 0.000 1.559 313 M HN 0.417 nan 8.290 nan 0.000 0.459 314 I N 1.347 121.998 120.570 0.136 0.000 2.478 314 I HA 0.172 4.342 4.170 -0.001 0.000 0.287 314 I C -0.629 175.590 176.117 0.169 0.000 1.042 314 I CA -0.587 60.811 61.300 0.164 0.000 1.067 314 I CB 1.919 39.991 38.000 0.120 0.000 1.233 314 I HN 0.561 nan 8.210 nan 0.000 0.431 315 D N 6.596 127.115 120.400 0.198 0.000 2.713 315 D HA 0.197 4.836 4.640 -0.001 0.000 0.229 315 D C -1.452 175.066 176.300 0.364 0.000 1.136 315 D CA 0.287 54.418 54.000 0.219 0.000 1.010 315 D CB -0.266 40.624 40.800 0.150 0.000 1.084 315 D HN 0.338 nan 8.370 nan 0.000 0.495 316 Y N 0.518 120.858 120.300 0.067 0.000 2.890 316 Y HA -0.151 4.398 4.550 -0.001 0.000 0.091 316 Y C 0.182 176.118 175.900 0.060 0.000 2.429 316 Y CA -0.628 57.506 58.100 0.058 0.000 1.213 316 Y CB -1.196 37.296 38.460 0.053 0.000 1.915 316 Y HN 0.125 nan 8.280 nan 0.000 0.263 317 L N 2.398 123.645 121.223 0.040 0.000 2.201 317 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 317 L C 1.703 178.599 176.870 0.044 0.000 1.105 317 L CA 2.208 57.079 54.840 0.052 0.000 0.775 317 L CB -0.077 42.003 42.059 0.034 0.000 0.913 317 L HN 0.725 nan 8.230 nan 0.000 0.440 318 Q N -1.410 118.384 119.800 -0.009 0.000 2.331 318 Q HA 0.050 4.389 4.340 -0.001 0.000 0.203 318 Q C 1.727 177.794 176.000 0.112 0.000 0.944 318 Q CA 0.656 56.470 55.803 0.019 0.000 0.892 318 Q CB -0.147 28.557 28.738 -0.057 0.000 0.983 318 Q HN 0.340 nan 8.270 nan 0.000 0.482 319 L N -0.252 121.102 121.223 0.219 0.000 2.591 319 L HA 0.158 4.497 4.340 -0.001 0.000 0.228 319 L C 0.062 177.006 176.870 0.124 0.000 1.133 319 L CA 0.464 55.432 54.840 0.212 0.000 0.880 319 L CB -0.116 42.111 42.059 0.281 0.000 1.033 319 L HN 0.161 nan 8.230 nan 0.000 0.450 320 L N 0.068 121.356 121.223 0.108 0.000 2.467 320 L HA 0.008 4.348 4.340 -0.001 0.000 0.270 320 L C 0.716 177.616 176.870 0.049 0.000 1.205 320 L CA 0.250 55.133 54.840 0.072 0.000 0.828 320 L CB 0.336 42.434 42.059 0.065 0.000 1.101 320 L HN 0.088 nan 8.230 nan 0.000 0.479 321 E N 4.434 124.652 120.200 0.031 0.000 2.167 321 E HA 0.239 4.588 4.350 -0.001 0.000 0.284 321 E C -2.145 174.467 176.600 0.021 0.000 1.016 321 E CA -1.880 54.531 56.400 0.019 0.000 0.817 321 E CB 1.042 30.742 29.700 0.001 0.000 1.080 321 E HN 0.259 nan 8.360 nan 0.000 0.397 322 P HA 0.006 nan 4.420 nan 0.000 0.274 322 P C -0.363 176.943 177.300 0.010 0.000 1.260 322 P CA 0.044 63.154 63.100 0.015 0.000 0.793 322 P CB 0.969 32.677 31.700 0.014 0.000 1.048 323 A N 0.744 123.568 122.820 0.006 0.000 1.911 323 A HA 0.031 4.350 4.320 -0.001 0.000 0.212 323 A C 0.888 178.470 177.584 -0.003 0.000 1.189 323 A CA 1.002 53.038 52.037 -0.001 0.000 0.639 323 A CB -0.388 18.607 19.000 -0.007 0.000 0.839 323 A HN 0.499 nan 8.150 nan 0.000 0.449 324 K N 0.484 120.883 120.400 -0.002 0.000 2.299 324 K HA 0.550 4.869 4.320 -0.001 0.000 0.268 324 K C 0.754 177.354 176.600 0.001 0.000 1.075 324 K CA 0.169 56.455 56.287 -0.002 0.000 0.936 324 K CB 1.463 33.961 32.500 -0.003 0.000 1.228 324 K HN 0.258 nan 8.250 nan 0.000 0.454 325 A N 3.830 126.651 122.820 0.001 0.000 1.883 325 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 325 A C 0.787 178.373 177.584 0.003 0.000 1.186 325 A CA 1.257 53.295 52.037 0.003 0.000 0.624 325 A CB -0.358 18.643 19.000 0.002 0.000 0.822 325 A HN 0.781 nan 8.150 nan 0.000 0.444 326 N N 0.948 119.649 118.700 0.002 0.000 2.807 326 N HA 0.261 5.000 4.740 -0.001 0.000 0.259 326 N C -1.333 174.178 175.510 0.002 0.000 1.149 326 N CA -0.163 52.888 53.050 0.002 0.000 1.042 326 N CB 0.276 38.763 38.487 0.001 0.000 1.367 326 N HN 0.352 nan 8.380 nan 0.000 0.516 327 D N -0.241 120.161 120.400 0.003 0.000 2.599 327 D HA 0.107 4.746 4.640 -0.001 0.000 0.252 327 D C -0.644 175.659 176.300 0.005 0.000 1.232 327 D CA -0.502 53.500 54.000 0.003 0.000 0.819 327 D CB 1.580 42.382 40.800 0.003 0.000 1.401 327 D HN 0.273 nan 8.370 nan 0.000 0.429 328 S N 1.074 116.777 115.700 0.005 0.000 2.549 328 S HA 0.130 4.599 4.470 -0.001 0.000 0.283 328 S C 1.219 175.823 174.600 0.008 0.000 1.320 328 S CA -0.357 57.846 58.200 0.006 0.000 1.058 328 S CB 1.914 65.117 63.200 0.005 0.000 0.882 328 S HN 0.537 nan 8.310 nan 0.000 0.498 329 R N 2.614 123.119 120.500 0.009 0.000 2.096 329 R HA -0.115 4.224 4.340 -0.001 0.000 0.240 329 R C 2.023 178.330 176.300 0.011 0.000 1.139 329 R CA 2.572 58.678 56.100 0.011 0.000 0.952 329 R CB -1.696 28.610 30.300 0.011 0.000 0.854 329 R HN 0.840 nan 8.270 nan 0.000 0.436 330 T N 0.151 114.711 114.554 0.010 0.000 2.849 330 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 330 T C 1.388 176.095 174.700 0.011 0.000 1.066 330 T CA 1.691 63.797 62.100 0.010 0.000 1.130 330 T CB -0.313 68.560 68.868 0.009 0.000 0.864 330 T HN 0.489 nan 8.240 nan 0.000 0.481 331 N N 0.165 118.871 118.700 0.010 0.000 2.416 331 N HA 0.010 4.750 4.740 -0.001 0.000 0.177 331 N C 2.089 177.604 175.510 0.009 0.000 1.036 331 N CA 0.291 53.347 53.050 0.009 0.000 0.901 331 N CB 0.106 38.596 38.487 0.006 0.000 0.976 331 N HN 0.479 nan 8.380 nan 0.000 0.444 332 Q N 0.583 120.390 119.800 0.011 0.000 2.046 332 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 332 Q C 1.837 177.846 176.000 0.016 0.000 0.975 332 Q CA 0.891 56.702 55.803 0.013 0.000 0.836 332 Q CB 0.134 28.880 28.738 0.014 0.000 0.896 332 Q HN 0.355 nan 8.270 nan 0.000 0.428 333 I N 0.611 121.192 120.570 0.019 0.000 2.454 333 I HA -0.183 3.986 4.170 -0.001 0.000 0.254 333 I C 2.033 178.166 176.117 0.028 0.000 1.156 333 I CA 1.124 62.439 61.300 0.026 0.000 1.433 333 I CB -1.082 36.933 38.000 0.026 0.000 1.082 333 I HN 0.079 nan 8.210 nan 0.000 0.432 334 S N 0.394 116.107 115.700 0.021 0.000 2.371 334 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 334 S C 1.952 176.557 174.600 0.008 0.000 1.029 334 S CA 0.939 59.150 58.200 0.018 0.000 0.978 334 S CB -0.255 62.954 63.200 0.015 0.000 0.833 334 S HN 0.485 nan 8.310 nan 0.000 0.466 335 Q N 1.223 121.027 119.800 0.006 0.000 2.096 335 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 335 Q C 2.027 178.025 176.000 -0.003 0.000 0.982 335 Q CA 1.436 57.240 55.803 0.001 0.000 0.850 335 Q CB -0.377 28.363 28.738 0.002 0.000 0.901 335 Q HN 0.551 nan 8.270 nan 0.000 0.422 336 I N 0.188 120.760 120.570 0.004 0.000 2.133 336 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 336 I C 2.737 178.832 176.117 -0.036 0.000 1.074 336 I CA 1.211 62.511 61.300 -0.001 0.000 1.342 336 I CB -0.630 37.383 38.000 0.021 0.000 1.053 336 I HN 0.188 nan 8.210 nan 0.000 0.404 337 S N 0.876 116.569 115.700 -0.012 0.000 2.368 337 S HA -0.258 4.211 4.470 -0.001 0.000 0.226 337 S C 2.264 176.773 174.600 -0.150 0.000 1.044 337 S CA 1.674 59.853 58.200 -0.035 0.000 1.062 337 S CB -0.284 62.961 63.200 0.074 0.000 0.931 337 S HN 0.259 nan 8.310 nan 0.000 0.440 338 R N 0.258 120.715 120.500 -0.071 0.000 2.083 338 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 338 R C 2.009 178.252 176.300 -0.094 0.000 1.137 338 R CA 1.936 57.993 56.100 -0.071 0.000 0.951 338 R CB -0.630 29.655 30.300 -0.025 0.000 0.851 338 R HN 0.478 nan 8.270 nan 0.000 0.434 339 D N 0.423 120.784 120.400 -0.065 0.000 2.117 339 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 339 D C 1.924 178.179 176.300 -0.075 0.000 0.982 339 D CA 0.817 54.812 54.000 -0.008 0.000 0.828 339 D CB -0.118 40.701 40.800 0.032 0.000 0.967 339 D HN 0.117 nan 8.370 nan 0.000 0.464 340 L N 0.421 121.502 121.223 -0.236 0.000 2.042 340 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 340 L C 2.375 178.882 176.870 -0.604 0.000 1.076 340 L CA 1.225 55.805 54.840 -0.433 0.000 0.749 340 L CB -0.320 41.371 42.059 -0.614 0.000 0.893 340 L HN 0.050 nan 8.230 nan 0.000 0.432 341 K N 0.449 120.451 120.400 -0.664 0.000 2.002 341 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 341 K C 2.185 178.650 176.600 -0.225 0.000 1.048 341 K CA 1.365 57.379 56.287 -0.455 0.000 0.930 341 K CB 0.011 32.345 32.500 -0.278 0.000 0.714 341 K HN 0.092 nan 8.250 nan 0.000 0.438 342 K N 0.473 120.793 120.400 -0.132 0.000 2.059 342 K HA -0.244 4.075 4.320 -0.001 0.000 0.212 342 K C 2.222 178.744 176.600 -0.130 0.000 1.050 342 K CA 2.163 58.434 56.287 -0.026 0.000 0.927 342 K CB -0.222 32.351 32.500 0.122 0.000 0.714 342 K HN 0.326 nan 8.250 nan 0.000 0.447 343 M N 0.344 119.752 119.600 -0.321 0.000 2.065 343 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 343 M C 2.159 178.148 176.300 -0.518 0.000 1.069 343 M CA 2.071 56.877 55.300 -0.824 0.000 1.110 343 M CB -0.199 31.934 32.600 -0.779 0.000 1.328 343 M HN 0.196 nan 8.290 nan 0.000 0.405 344 A N 0.540 123.169 122.820 -0.317 0.000 1.908 344 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 344 A C 2.153 179.658 177.584 -0.132 0.000 1.181 344 A CA 1.708 53.635 52.037 -0.183 0.000 0.627 344 A CB -0.704 18.245 19.000 -0.085 0.000 0.818 344 A HN 0.533 nan 8.150 nan 0.000 0.445 345 R N -0.885 119.547 120.500 -0.114 0.000 2.057 345 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 345 R C 2.126 178.394 176.300 -0.054 0.000 1.136 345 R CA 1.664 57.730 56.100 -0.057 0.000 0.952 345 R CB -0.537 29.745 30.300 -0.030 0.000 0.848 345 R HN 0.766 nan 8.270 nan 0.000 0.430 346 E N -0.017 120.144 120.200 -0.065 0.000 2.285 346 E HA -0.081 4.268 4.350 -0.001 0.000 0.194 346 E C 1.313 177.886 176.600 -0.045 0.000 0.997 346 E CA 0.333 56.729 56.400 -0.006 0.000 0.845 346 E CB 0.280 30.050 29.700 0.117 0.000 0.782 346 E HN -0.014 nan 8.360 nan 0.000 0.491 347 L N 0.422 121.541 121.223 -0.174 0.000 2.590 347 L HA 0.130 4.469 4.340 -0.001 0.000 0.227 347 L C -0.285 176.513 176.870 -0.120 0.000 1.099 347 L CA 0.599 55.327 54.840 -0.186 0.000 0.872 347 L CB 0.532 42.348 42.059 -0.405 0.000 1.088 347 L HN 0.001 nan 8.230 nan 0.000 0.479 348 D N 0.137 120.476 120.400 -0.101 0.000 2.760 348 D HA -0.139 4.501 4.640 -0.001 0.000 0.244 348 D C -0.635 175.634 176.300 -0.052 0.000 1.123 348 D CA 1.076 55.042 54.000 -0.055 0.000 0.719 348 D CB -0.691 40.093 40.800 -0.027 0.000 1.045 348 D HN 0.133 nan 8.370 nan 0.000 0.426 349 V N -3.044 116.826 119.914 -0.072 0.000 2.925 349 V HA 0.724 4.843 4.120 -0.001 0.000 0.311 349 V C 0.544 176.620 176.094 -0.030 0.000 1.104 349 V CA -1.159 61.111 62.300 -0.051 0.000 0.954 349 V CB 2.263 34.039 31.823 -0.078 0.000 1.022 349 V HN -0.051 nan 8.190 nan 0.000 0.427 350 V N 3.131 123.047 119.914 0.004 0.000 2.485 350 V HA 0.234 4.353 4.120 -0.001 0.000 0.287 350 V C 0.301 176.396 176.094 0.001 0.000 1.022 350 V CA 0.021 62.331 62.300 0.018 0.000 1.067 350 V CB 0.864 32.720 31.823 0.054 0.000 0.967 350 V HN 0.703 nan 8.190 nan 0.000 0.479 351 V N 7.349 127.276 119.914 0.023 0.000 2.313 351 V HA 0.437 4.556 4.120 -0.001 0.000 0.278 351 V C 0.000 176.130 176.094 0.061 0.000 1.017 351 V CA -0.274 62.071 62.300 0.075 0.000 0.823 351 V CB 1.225 33.130 31.823 0.135 0.000 1.010 351 V HN 0.667 nan 8.190 nan 0.000 0.443 352 I N 4.352 124.908 120.570 -0.024 0.000 2.339 352 I HA 0.713 4.882 4.170 -0.001 0.000 0.290 352 I C 0.334 176.432 176.117 -0.031 0.000 0.994 352 I CA -0.392 60.834 61.300 -0.123 0.000 1.191 352 I CB 1.681 39.585 38.000 -0.161 0.000 1.343 352 I HN 0.630 nan 8.210 nan 0.000 0.458 353 A N 7.383 130.153 122.820 -0.084 0.000 2.311 353 A HA 0.676 4.995 4.320 -0.001 0.000 0.306 353 A C -0.778 176.783 177.584 -0.038 0.000 1.189 353 A CA -0.538 51.504 52.037 0.008 0.000 0.791 353 A CB 0.714 19.797 19.000 0.138 0.000 1.172 353 A HN 0.534 nan 8.150 nan 0.000 0.481 354 L N 1.785 123.023 121.223 0.025 0.000 2.426 354 L HA 0.505 4.844 4.340 -0.001 0.000 0.271 354 L C 0.984 177.850 176.870 -0.007 0.000 1.169 354 L CA 1.037 55.896 54.840 0.032 0.000 0.836 354 L CB 1.191 43.314 42.059 0.107 0.000 1.112 354 L HN 0.768 nan 8.230 nan 0.000 0.465 355 S N 1.499 117.172 115.700 -0.046 0.000 2.806 355 S HA 0.774 5.243 4.470 -0.001 0.000 0.306 355 S C -1.388 173.128 174.600 -0.141 0.000 1.167 355 S CA -0.702 57.433 58.200 -0.109 0.000 0.847 355 S CB 1.540 64.708 63.200 -0.054 0.000 1.216 355 S HN 0.629 nan 8.310 nan 0.000 0.532 356 Q N 1.046 120.744 119.800 -0.170 0.000 2.413 356 Q HA 0.706 5.045 4.340 -0.001 0.000 0.276 356 Q C -1.412 174.550 176.000 -0.063 0.000 1.099 356 Q CA -0.988 54.733 55.803 -0.137 0.000 0.814 356 Q CB 1.570 30.170 28.738 -0.230 0.000 1.379 356 Q HN 0.586 nan 8.270 nan 0.000 0.436 357 L N 1.123 122.320 121.223 -0.043 0.000 2.344 357 L HA 0.420 4.759 4.340 -0.001 0.000 0.272 357 L C 0.381 177.224 176.870 -0.044 0.000 1.035 357 L CA -1.037 53.773 54.840 -0.050 0.000 0.807 357 L CB 1.944 43.947 42.059 -0.093 0.000 1.237 357 L HN 0.794 nan 8.230 nan 0.000 0.442 358 S N 1.103 116.774 115.700 -0.048 0.000 2.573 358 S HA -0.078 4.391 4.470 -0.001 0.000 0.297 358 S C 1.255 175.842 174.600 -0.021 0.000 1.280 358 S CA -0.012 58.168 58.200 -0.033 0.000 1.061 358 S CB 0.277 63.455 63.200 -0.038 0.000 0.812 358 S HN 0.688 nan 8.310 nan 0.000 0.500 359 R N 2.919 123.417 120.500 -0.003 0.000 2.377 359 R HA -0.064 4.276 4.340 -0.001 0.000 0.207 359 R C 1.939 178.245 176.300 0.010 0.000 1.075 359 R CA 1.321 57.431 56.100 0.016 0.000 1.035 359 R CB -0.163 30.151 30.300 0.024 0.000 0.857 359 R HN 0.824 nan 8.270 nan 0.000 0.475 360 Q N -0.187 119.606 119.800 -0.011 0.000 2.472 360 Q HA -0.031 4.309 4.340 -0.001 0.000 0.208 360 Q C 1.450 177.428 176.000 -0.038 0.000 0.958 360 Q CA 0.441 56.231 55.803 -0.021 0.000 0.932 360 Q CB 0.428 29.149 28.738 -0.029 0.000 1.007 360 Q HN 0.254 nan 8.270 nan 0.000 0.508 361 V N 0.928 120.815 119.914 -0.044 0.000 2.515 361 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 361 V C 1.366 177.415 176.094 -0.075 0.000 1.058 361 V CA 1.743 63.997 62.300 -0.077 0.000 1.064 361 V CB -0.265 31.509 31.823 -0.082 0.000 0.675 361 V HN 0.372 nan 8.190 nan 0.000 0.461 362 E N -0.289 119.904 120.200 -0.011 0.000 2.502 362 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 362 E C 1.353 177.950 176.600 -0.006 0.000 1.062 362 E CA -0.012 56.398 56.400 0.016 0.000 0.867 362 E CB 0.127 29.916 29.700 0.148 0.000 0.888 362 E HN 0.394 nan 8.360 nan 0.000 0.510 363 Q N 1.248 121.034 119.800 -0.024 0.000 2.225 363 Q HA 0.157 4.496 4.340 -0.001 0.000 0.259 363 Q C -0.620 175.354 176.000 -0.042 0.000 0.872 363 Q CA -0.042 55.748 55.803 -0.023 0.000 1.042 363 Q CB 0.100 28.830 28.738 -0.013 0.000 1.142 363 Q HN 0.011 nan 8.270 nan 0.000 0.463 364 R N -1.267 119.193 120.500 -0.067 0.000 2.950 364 R HA 0.390 4.730 4.340 -0.001 0.000 0.253 364 R C 0.384 176.634 176.300 -0.084 0.000 1.168 364 R CA -0.620 55.434 56.100 -0.076 0.000 1.014 364 R CB 0.808 31.051 30.300 -0.096 0.000 1.228 364 R HN 0.123 nan 8.270 nan 0.000 0.487 365 Q N 0.087 119.841 119.800 -0.077 0.000 2.165 365 Q HA -0.017 4.322 4.340 -0.001 0.000 0.197 365 Q C -0.317 175.627 176.000 -0.092 0.000 0.952 365 Q CA 0.885 56.646 55.803 -0.069 0.000 0.848 365 Q CB 0.254 28.962 28.738 -0.050 0.000 0.931 365 Q HN 0.333 nan 8.270 nan 0.000 0.470 366 D N 0.703 121.033 120.400 -0.116 0.000 2.396 366 D HA 0.042 4.682 4.640 -0.001 0.000 0.225 366 D C 0.016 176.180 176.300 -0.227 0.000 1.121 366 D CA -0.160 53.746 54.000 -0.157 0.000 0.853 366 D CB 0.723 41.434 40.800 -0.149 0.000 1.043 366 D HN -0.129 nan 8.370 nan 0.000 0.500 367 K N 2.848 123.079 120.400 -0.282 0.000 2.569 367 K HA 0.015 4.334 4.320 -0.001 0.000 0.193 367 K C 0.556 176.934 176.600 -0.370 0.000 1.026 367 K CA -0.105 55.959 56.287 -0.372 0.000 1.093 367 K CB -0.132 31.941 32.500 -0.712 0.000 0.849 367 K HN 0.249 nan 8.250 nan 0.000 0.509 368 R N 2.534 122.731 120.500 -0.504 0.000 2.296 368 R HA 0.111 4.450 4.340 -0.001 0.000 0.323 368 R C -2.356 173.725 176.300 -0.364 0.000 1.067 368 R CA -1.600 54.141 56.100 -0.597 0.000 0.946 368 R CB 0.354 30.320 30.300 -0.557 0.000 0.991 368 R HN -0.071 nan 8.270 nan 0.000 0.448 369 P HA 0.024 nan 4.420 nan 0.000 0.268 369 P C -0.641 176.331 177.300 -0.547 0.000 1.205 369 P CA 0.185 62.971 63.100 -0.523 0.000 0.771 369 P CB 0.845 32.098 31.700 -0.746 0.000 0.858 370 M N 0.662 119.949 119.600 -0.521 0.000 2.788 370 M HA 0.421 4.901 4.480 -0.001 0.000 0.291 370 M C 0.137 176.323 176.300 -0.189 0.000 1.213 370 M CA -0.788 54.370 55.300 -0.237 0.000 0.768 370 M CB 0.604 33.140 32.600 -0.108 0.000 1.766 370 M HN -0.100 nan 8.290 nan 0.000 0.460 371 L N 0.994 122.292 121.223 0.124 0.000 2.083 371 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 371 L C 2.856 179.770 176.870 0.073 0.000 1.083 371 L CA 2.301 57.270 54.840 0.215 0.000 0.752 371 L CB -0.832 41.323 42.059 0.159 0.000 0.899 371 L HN 1.025 nan 8.230 nan 0.000 0.433 372 S N -1.562 114.141 115.700 0.004 0.000 2.469 372 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 372 S C 1.461 176.036 174.600 -0.043 0.000 0.998 372 S CA 1.112 59.303 58.200 -0.015 0.000 0.957 372 S CB -0.507 62.677 63.200 -0.026 0.000 0.764 372 S HN 0.413 nan 8.310 nan 0.000 0.514 373 D N 1.355 121.698 120.400 -0.096 0.000 2.347 373 D HA 0.126 4.765 4.640 -0.001 0.000 0.215 373 D C 0.281 176.536 176.300 -0.075 0.000 0.976 373 D CA 0.257 54.181 54.000 -0.127 0.000 0.884 373 D CB -0.217 40.432 40.800 -0.253 0.000 0.915 373 D HN 0.447 nan 8.370 nan 0.000 0.526 374 L N 1.979 123.193 121.223 -0.014 0.000 2.505 374 L HA 0.090 4.429 4.340 -0.001 0.000 0.279 374 L C 1.791 178.665 176.870 0.007 0.000 1.211 374 L CA -0.230 54.625 54.840 0.025 0.000 1.059 374 L CB 0.213 42.318 42.059 0.077 0.000 1.340 374 L HN -0.101 nan 8.230 nan 0.000 0.447 375 R N 1.988 122.483 120.500 -0.008 0.000 2.433 375 R HA -0.234 4.106 4.340 -0.001 0.000 0.183 375 R C 1.793 178.094 176.300 0.001 0.000 0.879 375 R CA 2.351 58.446 56.100 -0.009 0.000 0.951 375 R CB 0.037 30.330 30.300 -0.013 0.000 0.654 375 R HN 0.691 nan 8.270 nan 0.000 0.504 376 E N 1.042 121.243 120.200 0.001 0.000 2.065 376 E HA -0.160 4.189 4.350 -0.001 0.000 0.201 376 E C 0.819 177.426 176.600 0.012 0.000 1.016 376 E CA 1.437 57.840 56.400 0.006 0.000 0.818 376 E CB -0.949 28.755 29.700 0.006 0.000 0.749 376 E HN 0.475 nan 8.360 nan 0.000 0.453 377 S N 0.343 116.052 115.700 0.016 0.000 2.811 377 S HA 0.183 4.652 4.470 -0.001 0.000 0.325 377 S C 1.057 175.675 174.600 0.029 0.000 1.224 377 S CA -0.241 57.975 58.200 0.027 0.000 1.125 377 S CB 0.772 63.993 63.200 0.035 0.000 0.867 377 S HN 0.440 nan 8.310 nan 0.000 0.512 378 G N 2.286 111.103 108.800 0.028 0.000 2.729 378 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.211 378 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.211 378 G C 1.016 175.936 174.900 0.034 0.000 1.182 378 G CA -0.138 44.978 45.100 0.027 0.000 0.851 378 G HN 0.633 nan 8.290 nan 0.000 0.607 379 Q N 0.307 120.127 119.800 0.034 0.000 2.518 379 Q HA 0.177 4.516 4.340 -0.001 0.000 0.217 379 Q C 1.784 177.820 176.000 0.060 0.000 0.974 379 Q CA 0.019 55.845 55.803 0.038 0.000 0.971 379 Q CB -0.251 28.504 28.738 0.028 0.000 0.988 379 Q HN 0.354 nan 8.270 nan 0.000 0.536 380 L N 0.134 121.397 121.223 0.067 0.000 2.051 380 L HA -0.066 4.273 4.340 -0.001 0.000 0.202 380 L C 1.800 178.726 176.870 0.093 0.000 1.097 380 L CA 2.324 57.223 54.840 0.097 0.000 0.762 380 L CB -1.134 40.972 42.059 0.078 0.000 0.913 380 L HN 0.543 nan 8.230 nan 0.000 0.447 381 E N -0.807 119.430 120.200 0.061 0.000 2.273 381 E HA -0.300 4.050 4.350 -0.001 0.000 0.198 381 E C 1.835 178.463 176.600 0.046 0.000 1.002 381 E CA 1.523 57.949 56.400 0.043 0.000 0.828 381 E CB -0.311 29.418 29.700 0.048 0.000 0.747 381 E HN 0.608 nan 8.360 nan 0.000 0.491 382 Q N 0.166 120.001 119.800 0.057 0.000 2.137 382 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 382 Q C 1.294 177.338 176.000 0.074 0.000 0.960 382 Q CA 1.277 57.112 55.803 0.054 0.000 0.847 382 Q CB 0.318 29.082 28.738 0.044 0.000 0.915 382 Q HN 0.311 nan 8.270 nan 0.000 0.448 383 D N -0.061 120.405 120.400 0.110 0.000 2.349 383 D HA 0.105 4.744 4.640 -0.001 0.000 0.215 383 D C -0.183 176.295 176.300 0.297 0.000 1.016 383 D CA 0.145 54.238 54.000 0.154 0.000 0.870 383 D CB 0.295 41.164 40.800 0.115 0.000 0.917 383 D HN 0.129 nan 8.370 nan 0.000 0.524 384 A N 0.681 123.625 122.820 0.206 0.000 2.354 384 A HA 0.237 4.556 4.320 -0.001 0.000 0.269 384 A C 0.502 178.090 177.584 0.006 0.000 1.109 384 A CA -0.293 51.777 52.037 0.056 0.000 0.800 384 A CB 0.808 19.716 19.000 -0.153 0.000 1.045 384 A HN -0.198 nan 8.150 nan 0.000 0.489 385 D N 0.560 120.933 120.400 -0.045 0.000 2.338 385 D HA 0.153 4.792 4.640 -0.001 0.000 0.224 385 D C 0.128 176.367 176.300 -0.102 0.000 0.967 385 D CA 1.244 55.231 54.000 -0.021 0.000 0.896 385 D CB 0.179 40.993 40.800 0.024 0.000 1.028 385 D HN 0.492 nan 8.370 nan 0.000 0.493 386 I N 1.728 122.167 120.570 -0.219 0.000 2.782 386 I HA 0.245 4.415 4.170 -0.001 0.000 0.279 386 I C -0.619 175.306 176.117 -0.320 0.000 1.247 386 I CA -0.427 60.703 61.300 -0.284 0.000 1.062 386 I CB 1.341 39.145 38.000 -0.327 0.000 1.421 386 I HN -0.236 nan 8.210 nan 0.000 0.558 387 I N 5.110 125.487 120.570 -0.321 0.000 2.581 387 I HA 0.023 4.192 4.170 -0.001 0.000 0.285 387 I C 0.539 176.327 176.117 -0.549 0.000 1.129 387 I CA 0.488 61.515 61.300 -0.455 0.000 1.397 387 I CB 0.246 37.969 38.000 -0.462 0.000 1.399 387 I HN 0.611 nan 8.210 nan 0.000 0.537 388 E N 7.057 126.935 120.200 -0.536 0.000 2.220 388 E HA 0.438 4.787 4.350 -0.001 0.000 0.256 388 E C -1.315 175.039 176.600 -0.411 0.000 0.881 388 E CA -0.737 55.408 56.400 -0.425 0.000 0.766 388 E CB 1.083 30.674 29.700 -0.182 0.000 1.187 388 E HN 0.198 nan 8.360 nan 0.000 0.419 389 F N 2.013 121.904 119.950 -0.098 0.000 2.371 389 F HA 0.372 4.898 4.527 -0.001 0.000 0.329 389 F C 0.081 175.791 175.800 -0.150 0.000 1.107 389 F CA -0.940 56.998 58.000 -0.103 0.000 1.137 389 F CB 0.510 39.467 39.000 -0.071 0.000 1.214 389 F HN 0.384 nan 8.300 nan 0.000 0.536 390 L N 2.150 123.402 121.223 0.050 0.000 2.334 390 L HA 0.425 4.764 4.340 -0.001 0.000 0.276 390 L C -1.329 175.580 176.870 0.065 0.000 1.014 390 L CA -0.838 53.944 54.840 -0.096 0.000 0.815 390 L CB 1.409 43.310 42.059 -0.263 0.000 1.268 390 L HN 0.534 nan 8.230 nan 0.000 0.428 391 Y N 2.908 123.152 120.300 -0.094 0.000 2.315 391 Y HA 0.497 5.046 4.550 -0.001 0.000 0.324 391 Y C -0.647 175.244 175.900 -0.016 0.000 1.062 391 Y CA -0.795 57.292 58.100 -0.022 0.000 1.159 391 Y CB 1.046 39.510 38.460 0.007 0.000 1.145 391 Y HN 0.515 nan 8.280 nan 0.000 0.442 392 R N 4.148 124.349 120.500 -0.498 0.000 2.207 392 R HA 0.122 4.461 4.340 -0.001 0.000 0.334 392 R C 0.203 176.111 176.300 -0.655 0.000 1.013 392 R CA -0.245 55.589 56.100 -0.443 0.000 0.858 392 R CB 0.897 31.018 30.300 -0.299 0.000 1.094 392 R HN 0.813 nan 8.270 nan 0.000 0.457 393 D N 1.701 121.811 120.400 -0.483 0.000 2.183 393 D HA -0.145 4.495 4.640 -0.001 0.000 0.203 393 D C 0.813 177.086 176.300 -0.045 0.000 0.969 393 D CA 1.118 54.973 54.000 -0.242 0.000 0.842 393 D CB 0.367 41.213 40.800 0.075 0.000 0.957 393 D HN 0.564 nan 8.370 nan 0.000 0.484 394 D N -1.072 119.297 120.400 -0.051 0.000 2.332 394 D HA -0.151 4.488 4.640 -0.001 0.000 0.244 394 D C 1.260 177.546 176.300 -0.022 0.000 1.136 394 D CA 0.027 54.018 54.000 -0.016 0.000 0.884 394 D CB -0.630 40.168 40.800 -0.004 0.000 0.906 394 D HN 0.398 nan 8.370 nan 0.000 0.520 395 Y N 0.045 120.209 120.300 -0.227 0.000 2.396 395 Y HA 0.061 4.610 4.550 -0.001 0.000 0.292 395 Y C 1.106 176.783 175.900 -0.372 0.000 1.128 395 Y CA 0.705 58.589 58.100 -0.359 0.000 1.194 395 Y CB 0.088 38.200 38.460 -0.581 0.000 1.124 395 Y HN -0.177 nan 8.280 nan 0.000 0.543 396 Y N -0.590 119.671 120.300 -0.065 0.000 2.510 396 Y HA 0.163 4.712 4.550 -0.001 0.000 0.273 396 Y C 0.149 176.005 175.900 -0.074 0.000 1.119 396 Y CA 0.370 58.415 58.100 -0.093 0.000 1.286 396 Y CB 0.373 38.865 38.460 0.053 0.000 1.061 396 Y HN -0.096 nan 8.280 nan 0.000 0.542 397 D N -0.251 120.193 120.400 0.075 0.000 2.549 397 D HA 0.186 4.825 4.640 -0.001 0.000 0.251 397 D C 0.360 176.657 176.300 -0.006 0.000 1.153 397 D CA -0.224 53.800 54.000 0.041 0.000 0.861 397 D CB 1.397 42.241 40.800 0.074 0.000 1.207 397 D HN -0.154 nan 8.370 nan 0.000 0.543 398 K N 1.757 122.143 120.400 -0.024 0.000 2.288 398 K HA -0.015 4.304 4.320 -0.001 0.000 0.201 398 K C 0.019 176.610 176.600 -0.014 0.000 1.048 398 K CA 0.693 56.961 56.287 -0.031 0.000 0.956 398 K CB 0.376 32.853 32.500 -0.038 0.000 0.746 398 K HN 0.499 nan 8.250 nan 0.000 0.461 399 E N 1.417 121.616 120.200 -0.002 0.000 3.406 399 E HA 0.078 4.427 4.350 -0.001 0.000 0.210 399 E C -0.905 175.704 176.600 0.015 0.000 1.167 399 E CA -0.312 56.090 56.400 0.004 0.000 1.132 399 E CB 0.876 30.578 29.700 0.003 0.000 1.309 399 E HN 0.041 nan 8.360 nan 0.000 0.424 400 S N -0.046 115.666 115.700 0.018 0.000 2.554 400 S HA 0.217 4.686 4.470 -0.001 0.000 0.278 400 S C 0.823 175.439 174.600 0.027 0.000 1.242 400 S CA -0.816 57.403 58.200 0.031 0.000 1.051 400 S CB 1.602 64.825 63.200 0.039 0.000 0.986 400 S HN 0.317 nan 8.310 nan 0.000 0.502 401 E N 1.311 121.531 120.200 0.033 0.000 2.478 401 E HA 0.007 4.356 4.350 -0.001 0.000 0.198 401 E C -0.152 176.467 176.600 0.031 0.000 1.046 401 E CA 0.414 56.831 56.400 0.028 0.000 0.870 401 E CB 0.083 29.801 29.700 0.029 0.000 0.818 401 E HN 0.547 nan 8.360 nan 0.000 0.527 402 S N 1.548 117.271 115.700 0.038 0.000 2.514 402 S HA 0.118 4.587 4.470 -0.001 0.000 0.179 402 S C -0.195 174.423 174.600 0.029 0.000 1.409 402 S CA -0.476 57.748 58.200 0.039 0.000 1.138 402 S CB 0.302 63.535 63.200 0.056 0.000 1.217 402 S HN 0.109 nan 8.310 nan 0.000 0.493 403 K N 2.505 122.917 120.400 0.020 0.000 2.402 403 K HA 0.064 4.383 4.320 -0.001 0.000 0.285 403 K C -0.030 176.577 176.600 0.011 0.000 1.054 403 K CA 0.312 56.605 56.287 0.010 0.000 1.001 403 K CB -0.262 32.239 32.500 0.002 0.000 0.946 403 K HN 0.589 nan 8.250 nan 0.000 0.473 404 N N 3.083 121.792 118.700 0.015 0.000 2.756 404 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 404 N C -1.200 174.344 175.510 0.057 0.000 1.062 404 N CA 0.088 53.156 53.050 0.030 0.000 0.696 404 N CB -0.441 38.031 38.487 -0.024 0.000 0.946 404 N HN 0.396 nan 8.380 nan 0.000 0.548 405 I N 1.570 122.172 120.570 0.053 0.000 2.448 405 I HA 0.263 4.432 4.170 -0.001 0.000 0.281 405 I C 0.375 176.515 176.117 0.040 0.000 1.027 405 I CA -0.560 60.776 61.300 0.060 0.000 1.111 405 I CB 1.538 39.570 38.000 0.054 0.000 1.236 405 I HN -0.199 nan 8.210 nan 0.000 0.452 406 V N 6.885 126.832 119.914 0.055 0.000 2.461 406 V HA 0.213 4.333 4.120 -0.001 0.000 0.275 406 V C 0.553 176.657 176.094 0.016 0.000 1.047 406 V CA -0.607 61.694 62.300 0.002 0.000 0.955 406 V CB 1.279 33.120 31.823 0.029 0.000 0.988 406 V HN 0.779 nan 8.190 nan 0.000 0.471 407 E N 4.591 124.807 120.200 0.028 0.000 2.102 407 E HA 0.483 4.833 4.350 -0.001 0.000 0.263 407 E C -1.125 175.456 176.600 -0.033 0.000 0.894 407 E CA -0.751 55.667 56.400 0.030 0.000 0.746 407 E CB 1.640 31.403 29.700 0.105 0.000 1.129 407 E HN 0.348 nan 8.360 nan 0.000 0.416 408 V N 5.702 125.536 119.914 -0.133 0.000 2.446 408 V HA 0.090 4.210 4.120 -0.001 0.000 0.276 408 V C 0.257 176.304 176.094 -0.077 0.000 1.030 408 V CA 0.047 62.227 62.300 -0.201 0.000 1.033 408 V CB -0.140 31.512 31.823 -0.286 0.000 0.993 408 V HN 0.707 nan 8.190 nan 0.000 0.477 409 I N 6.480 127.027 120.570 -0.039 0.000 2.337 409 I HA 0.327 4.496 4.170 -0.001 0.000 0.285 409 I C -0.358 175.735 176.117 -0.041 0.000 1.041 409 I CA -0.551 60.754 61.300 0.009 0.000 1.199 409 I CB 1.236 39.289 38.000 0.090 0.000 1.370 409 I HN 0.406 nan 8.210 nan 0.000 0.470 410 I N 5.703 126.247 120.570 -0.043 0.000 2.389 410 I HA 0.087 4.256 4.170 -0.001 0.000 0.295 410 I C 1.335 177.422 176.117 -0.050 0.000 1.117 410 I CA 0.638 61.893 61.300 -0.076 0.000 1.317 410 I CB 1.120 39.109 38.000 -0.019 0.000 1.431 410 I HN 0.659 nan 8.210 nan 0.000 0.521 411 A N 6.067 128.817 122.820 -0.118 0.000 2.195 411 A HA 0.153 4.472 4.320 -0.001 0.000 0.210 411 A C 1.009 178.578 177.584 -0.026 0.000 1.165 411 A CA 0.400 52.422 52.037 -0.025 0.000 0.806 411 A CB 0.059 19.105 19.000 0.076 0.000 0.847 411 A HN 0.571 nan 8.150 nan 0.000 0.482 412 K N -0.010 120.347 120.400 -0.072 0.000 2.553 412 K HA 0.372 4.691 4.320 -0.001 0.000 0.250 412 K C -2.111 174.498 176.600 0.014 0.000 0.953 412 K CA -0.604 55.671 56.287 -0.021 0.000 0.800 412 K CB 1.089 33.560 32.500 -0.048 0.000 1.243 412 K HN 0.211 nan 8.250 nan 0.000 0.435 413 H N 4.002 123.062 119.070 -0.015 0.000 2.924 413 H HA 0.274 4.830 4.556 -0.001 0.000 0.333 413 H C -0.007 175.330 175.328 0.014 0.000 0.979 413 H CA -0.513 55.538 56.048 0.006 0.000 1.326 413 H CB 1.476 31.252 29.762 0.024 0.000 1.600 413 H HN 0.760 nan 8.280 nan 0.000 0.520 414 R N 2.045 122.730 120.500 0.308 0.000 2.073 414 R HA -0.070 4.270 4.340 -0.001 0.000 0.229 414 R C -0.008 176.350 176.300 0.097 0.000 1.120 414 R CA 1.878 58.070 56.100 0.153 0.000 0.967 414 R CB 0.314 30.684 30.300 0.117 0.000 0.862 414 R HN 0.639 nan 8.270 nan 0.000 0.436 415 D N -1.563 118.911 120.400 0.124 0.000 2.463 415 D HA 0.224 4.863 4.640 -0.001 0.000 0.224 415 D C 0.233 176.350 176.300 -0.304 0.000 1.174 415 D CA -0.277 53.706 54.000 -0.029 0.000 0.829 415 D CB 1.045 41.875 40.800 0.050 0.000 0.993 415 D HN 0.217 nan 8.370 nan 0.000 0.497 416 G N -0.107 108.312 108.800 -0.636 0.000 2.619 416 G HA2 0.553 4.512 3.960 -0.001 0.000 0.305 416 G HA3 0.553 4.512 3.960 -0.001 0.000 0.305 416 G C -3.130 171.535 174.900 -0.392 0.000 1.330 416 G CA -1.200 43.397 45.100 -0.838 0.000 0.789 416 G HN -0.015 nan 8.290 nan 0.000 0.487 417 P HA 0.579 nan 4.420 nan 0.000 0.283 417 P C 0.213 177.575 177.300 0.104 0.000 1.278 417 P CA -0.527 62.571 63.100 -0.003 0.000 0.834 417 P CB 1.824 33.532 31.700 0.012 0.000 1.150 418 V N -3.600 116.362 119.914 0.079 0.000 3.488 418 V HA 0.998 5.117 4.120 -0.001 0.000 0.291 418 V C 0.325 176.455 176.094 0.059 0.000 1.163 418 V CA -0.150 62.198 62.300 0.080 0.000 0.971 418 V CB 0.147 32.003 31.823 0.055 0.000 1.245 418 V HN 1.049 nan 8.190 nan 0.000 0.456 419 G N -0.941 107.885 108.800 0.043 0.000 2.355 419 G HA2 0.302 4.261 3.960 -0.001 0.000 0.619 419 G HA3 0.302 4.261 3.960 -0.001 0.000 0.619 419 G C -0.696 174.220 174.900 0.026 0.000 1.337 419 G CA -0.300 44.819 45.100 0.033 0.000 0.993 419 G HN 1.150 nan 8.290 nan 0.000 0.599 420 T N 0.104 114.671 114.554 0.021 0.000 2.794 420 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 420 T C 0.005 174.714 174.700 0.016 0.000 0.987 420 T CA -0.456 61.654 62.100 0.015 0.000 0.993 420 T CB 1.784 70.661 68.868 0.015 0.000 0.939 420 T HN 0.918 nan 8.240 nan 0.000 0.449 421 V N 2.957 122.874 119.914 0.005 0.000 2.495 421 V HA 0.477 4.597 4.120 -0.001 0.000 0.298 421 V C 0.043 176.134 176.094 -0.005 0.000 1.031 421 V CA -0.783 61.520 62.300 0.005 0.000 0.871 421 V CB 1.998 33.823 31.823 0.004 0.000 0.988 421 V HN 0.965 nan 8.190 nan 0.000 0.432 422 S N 5.750 121.460 115.700 0.017 0.000 2.508 422 S HA 0.816 5.285 4.470 -0.001 0.000 0.284 422 S C -0.550 174.074 174.600 0.040 0.000 1.192 422 S CA -0.505 57.712 58.200 0.029 0.000 1.070 422 S CB 0.967 64.194 63.200 0.045 0.000 1.004 422 S HN 0.503 nan 8.310 nan 0.000 0.493 423 L N 1.576 122.835 121.223 0.059 0.000 2.409 423 L HA 0.699 5.038 4.340 -0.001 0.000 0.262 423 L C -0.279 176.690 176.870 0.165 0.000 0.992 423 L CA -1.115 53.800 54.840 0.125 0.000 0.817 423 L CB 1.875 44.009 42.059 0.126 0.000 1.350 423 L HN 0.689 nan 8.230 nan 0.000 0.411 424 A N 1.893 124.812 122.820 0.165 0.000 2.309 424 A HA 0.489 4.808 4.320 -0.001 0.000 0.290 424 A C -1.018 176.615 177.584 0.082 0.000 1.206 424 A CA -0.073 52.031 52.037 0.111 0.000 0.850 424 A CB 0.004 19.049 19.000 0.076 0.000 1.118 424 A HN 0.466 nan 8.150 nan 0.000 0.523 425 F N 5.208 125.051 119.950 -0.177 0.000 2.391 425 F HA 0.472 4.998 4.527 -0.001 0.000 0.359 425 F C -0.240 175.380 175.800 -0.300 0.000 1.122 425 F CA -1.598 56.146 58.000 -0.426 0.000 1.120 425 F CB 0.831 39.570 39.000 -0.436 0.000 1.142 425 F HN 0.408 nan 8.300 nan 0.000 0.483 426 I N 7.894 127.959 120.570 -0.842 0.000 2.256 426 I HA 0.130 4.300 4.170 -0.001 0.000 0.294 426 I C 1.131 176.562 176.117 -1.143 0.000 1.127 426 I CA -0.190 60.656 61.300 -0.757 0.000 1.247 426 I CB 0.631 38.381 38.000 -0.417 0.000 1.460 426 I HN 0.701 nan 8.210 nan 0.000 0.511 427 K N 3.475 123.212 120.400 -1.104 0.000 2.173 427 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 427 K C 1.280 177.562 176.600 -0.530 0.000 1.046 427 K CA 1.632 57.413 56.287 -0.842 0.000 0.929 427 K CB 0.205 32.500 32.500 -0.342 0.000 0.720 427 K HN 0.579 nan 8.250 nan 0.000 0.453 428 E N -0.707 119.137 120.200 -0.593 0.000 2.285 428 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 428 E C 1.028 177.426 176.600 -0.338 0.000 0.997 428 E CA 0.837 56.933 56.400 -0.507 0.000 0.845 428 E CB 0.175 29.461 29.700 -0.689 0.000 0.782 428 E HN 0.526 nan 8.360 nan 0.000 0.491 429 Y N -0.924 119.258 120.300 -0.197 0.000 2.453 429 Y HA 0.305 4.854 4.550 -0.001 0.000 0.247 429 Y C 1.362 177.202 175.900 -0.100 0.000 1.124 429 Y CA -0.297 57.728 58.100 -0.125 0.000 1.243 429 Y CB 1.248 39.646 38.460 -0.104 0.000 1.213 429 Y HN 0.020 nan 8.280 nan 0.000 0.523 430 G N 2.119 110.861 108.800 -0.095 0.000 2.249 430 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.273 430 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.273 430 G C -0.405 174.578 174.900 0.140 0.000 1.036 430 G CA 0.329 45.450 45.100 0.035 0.000 0.824 430 G HN 0.376 nan 8.290 nan 0.000 0.504 431 N N -0.709 117.977 118.700 -0.024 0.000 2.430 431 N HA 0.753 5.492 4.740 -0.001 0.000 0.298 431 N C -0.757 174.779 175.510 0.043 0.000 1.130 431 N CA -0.635 52.500 53.050 0.140 0.000 0.894 431 N CB 0.858 39.434 38.487 0.148 0.000 1.209 431 N HN 0.002 nan 8.380 nan 0.000 0.503 432 F N 0.758 120.897 119.950 0.314 0.000 2.495 432 F HA 0.467 4.993 4.527 -0.001 0.000 0.327 432 F C 0.133 176.135 175.800 0.337 0.000 1.103 432 F CA -0.766 57.465 58.000 0.385 0.000 0.949 432 F CB 1.757 41.089 39.000 0.554 0.000 1.142 432 F HN -0.002 nan 8.300 nan 0.000 0.457 433 V N 2.990 123.138 119.914 0.390 0.000 2.715 433 V HA 0.372 4.491 4.120 -0.001 0.000 0.310 433 V C -0.235 176.027 176.094 0.280 0.000 1.054 433 V CA -1.234 61.233 62.300 0.279 0.000 0.928 433 V CB 1.805 33.724 31.823 0.159 0.000 1.007 433 V HN 0.654 nan 8.190 nan 0.000 0.437 434 N N 2.870 121.715 118.700 0.241 0.000 2.467 434 N HA 0.607 5.346 4.740 -0.001 0.000 0.262 434 N C -0.659 174.931 175.510 0.134 0.000 1.234 434 N CA -0.222 52.951 53.050 0.205 0.000 0.952 434 N CB 1.715 40.305 38.487 0.172 0.000 1.158 434 N HN 0.463 nan 8.380 nan 0.000 0.463 435 L N -0.114 121.176 121.223 0.111 0.000 2.170 435 L HA 0.395 4.734 4.340 -0.001 0.000 0.247 435 L C 0.303 177.211 176.870 0.063 0.000 1.078 435 L CA -0.893 53.995 54.840 0.080 0.000 0.936 435 L CB 0.665 42.768 42.059 0.073 0.000 1.528 435 L HN 0.438 nan 8.230 nan 0.000 0.455 436 E N 0.000 120.230 120.200 0.050 0.000 2.725 436 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 436 E CA 0.000 56.424 56.400 0.040 0.000 0.976 436 E CB 0.000 29.723 29.700 0.038 0.000 0.812 436 E HN 0.000 nan 8.360 nan 0.000 0.440