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 2pe5_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQL LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKAAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTTLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.511 32.500 0.017 0.000 1.064 3 P HA 0.383 nan 4.420 nan 0.000 0.285 3 P C -1.033 176.299 177.300 0.053 0.000 1.285 3 P CA -0.974 62.145 63.100 0.031 0.000 0.854 3 P CB 1.471 33.185 31.700 0.023 0.000 1.180 4 V N 1.080 121.043 119.914 0.083 0.000 2.389 4 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 4 V C 0.043 176.239 176.094 0.171 0.000 1.049 4 V CA 0.045 62.414 62.300 0.115 0.000 0.932 4 V CB -0.111 31.791 31.823 0.131 0.000 1.011 4 V HN 0.786 nan 8.190 nan 0.000 0.475 5 T N 6.870 121.465 114.554 0.069 0.000 2.754 5 T HA 0.148 4.498 4.350 -0.000 0.000 0.286 5 T C 0.997 175.602 174.700 -0.158 0.000 0.997 5 T CA -0.172 61.935 62.100 0.011 0.000 0.982 5 T CB 1.112 69.983 68.868 0.005 0.000 1.027 5 T HN 0.630 nan 8.240 nan 0.000 0.529 6 L N 0.105 121.182 121.223 -0.243 0.000 2.141 6 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 6 L C 2.057 178.815 176.870 -0.186 0.000 1.094 6 L CA 1.501 56.137 54.840 -0.340 0.000 0.763 6 L CB -0.717 41.198 42.059 -0.240 0.000 0.908 6 L HN 0.736 nan 8.230 nan 0.000 0.437 7 Y N -0.906 119.361 120.300 -0.056 0.000 2.224 7 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 7 Y C 2.355 178.241 175.900 -0.023 0.000 1.146 7 Y CA 0.613 58.703 58.100 -0.017 0.000 1.182 7 Y CB -0.232 38.203 38.460 -0.041 0.000 0.983 7 Y HN 0.225 nan 8.280 nan 0.000 0.524 8 D N -0.160 120.296 120.400 0.093 0.000 2.117 8 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 8 D C 2.224 178.534 176.300 0.017 0.000 0.987 8 D CA 1.312 55.339 54.000 0.044 0.000 0.829 8 D CB -0.338 40.464 40.800 0.004 0.000 0.961 8 D HN 0.130 nan 8.370 nan 0.000 0.460 9 V N 1.232 121.091 119.914 -0.092 0.000 2.594 9 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 9 V C 2.449 178.564 176.094 0.035 0.000 1.069 9 V CA 1.520 63.772 62.300 -0.080 0.000 1.082 9 V CB -0.761 30.912 31.823 -0.250 0.000 0.680 9 V HN 0.157 nan 8.190 nan 0.000 0.469 10 A N -0.086 122.771 122.820 0.062 0.000 1.873 10 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 10 A C 2.303 179.946 177.584 0.098 0.000 1.186 10 A CA 1.845 53.944 52.037 0.104 0.000 0.616 10 A CB -0.404 18.710 19.000 0.191 0.000 0.823 10 A HN 0.573 nan 8.150 nan 0.000 0.442 11 E N -1.736 118.528 120.200 0.106 0.000 2.046 11 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 11 E C 1.845 178.501 176.600 0.093 0.000 0.982 11 E CA 1.173 57.623 56.400 0.084 0.000 0.800 11 E CB -0.305 29.440 29.700 0.075 0.000 0.756 11 E HN 0.676 nan 8.360 nan 0.000 0.449 12 Y N 0.045 120.347 120.300 0.004 0.000 2.274 12 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 12 Y C 1.733 177.633 175.900 -0.001 0.000 1.145 12 Y CA 1.609 59.710 58.100 0.000 0.000 1.203 12 Y CB 0.001 38.459 38.460 -0.003 0.000 0.984 12 Y HN 0.119 nan 8.280 nan 0.000 0.533 13 A N -0.755 122.158 122.820 0.154 0.000 2.267 13 A HA 0.379 4.699 4.320 -0.000 0.000 0.213 13 A C 1.568 179.161 177.584 0.016 0.000 1.192 13 A CA 0.496 52.582 52.037 0.083 0.000 0.851 13 A CB -0.906 18.165 19.000 0.119 0.000 0.881 13 A HN 0.750 nan 8.150 nan 0.000 0.494 14 G N -0.266 108.541 108.800 0.011 0.000 2.333 14 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.296 14 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.296 14 G C -0.040 174.865 174.900 0.008 0.000 1.059 14 G CA 0.441 45.541 45.100 -0.000 0.000 1.050 14 G HN 1.228 nan 8.290 nan 0.000 0.508 15 V N -1.533 118.395 119.914 0.023 0.000 3.165 15 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 15 V C 0.828 176.937 176.094 0.026 0.000 1.267 15 V CA -0.416 61.893 62.300 0.014 0.000 1.067 15 V CB 1.451 33.281 31.823 0.012 0.000 1.082 15 V HN 1.162 nan 8.190 nan 0.000 0.451 16 S N -0.085 115.611 115.700 -0.007 0.000 2.655 16 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 16 S C 0.850 175.464 174.600 0.022 0.000 1.240 16 S CA 0.338 58.525 58.200 -0.022 0.000 0.986 16 S CB 0.431 63.526 63.200 -0.175 0.000 0.985 16 S HN 1.009 nan 8.310 nan 0.000 0.562 17 Y N -0.894 119.469 120.300 0.105 0.000 2.163 17 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 17 Y C 2.658 178.578 175.900 0.033 0.000 1.136 17 Y CA 1.234 59.390 58.100 0.093 0.000 1.147 17 Y CB -1.146 37.440 38.460 0.209 0.000 0.987 17 Y HN 0.671 nan 8.280 nan 0.000 0.509 18 Q N 1.201 120.770 119.800 -0.384 0.000 2.181 18 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 18 Q C 1.861 177.810 176.000 -0.085 0.000 0.980 18 Q CA 2.488 58.173 55.803 -0.197 0.000 0.862 18 Q CB -0.694 27.851 28.738 -0.321 0.000 0.905 18 Q HN 0.532 nan 8.270 nan 0.000 0.429 19 T N -0.534 113.965 114.554 -0.093 0.000 2.995 19 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 19 T C 1.566 176.265 174.700 -0.002 0.000 1.091 19 T CA 0.962 63.041 62.100 -0.036 0.000 1.128 19 T CB -0.024 68.822 68.868 -0.036 0.000 0.891 19 T HN 0.114 nan 8.240 nan 0.000 0.492 20 V N 1.131 121.049 119.914 0.007 0.000 2.283 20 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 20 V C 2.668 178.786 176.094 0.039 0.000 1.039 20 V CA 1.809 64.117 62.300 0.012 0.000 1.016 20 V CB -1.009 30.797 31.823 -0.029 0.000 0.650 20 V HN 0.507 nan 8.190 nan 0.000 0.449 21 S N 0.181 115.912 115.700 0.051 0.000 2.380 21 S HA -0.356 4.114 4.470 -0.000 0.000 0.229 21 S C 2.188 176.817 174.600 0.048 0.000 1.043 21 S CA 2.434 60.672 58.200 0.065 0.000 1.038 21 S CB -0.391 62.853 63.200 0.073 0.000 0.872 21 S HN 0.489 nan 8.310 nan 0.000 0.456 22 R N 0.122 120.641 120.500 0.031 0.000 2.105 22 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 22 R C 2.046 178.365 176.300 0.032 0.000 1.135 22 R CA 1.911 58.029 56.100 0.029 0.000 0.967 22 R CB -0.611 29.700 30.300 0.019 0.000 0.861 22 R HN 0.433 nan 8.270 nan 0.000 0.442 23 V N -1.074 118.861 119.914 0.035 0.000 2.379 23 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 23 V C 2.196 178.318 176.094 0.046 0.000 1.035 23 V CA 1.322 63.644 62.300 0.037 0.000 1.035 23 V CB -0.265 31.580 31.823 0.037 0.000 0.673 23 V HN 0.119 nan 8.190 nan 0.000 0.457 24 V N 0.891 120.846 119.914 0.068 0.000 2.380 24 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 24 V C 1.742 177.865 176.094 0.048 0.000 1.063 24 V CA 2.262 64.611 62.300 0.082 0.000 1.055 24 V CB -0.947 30.958 31.823 0.137 0.000 0.657 24 V HN 0.576 nan 8.190 nan 0.000 0.455 25 N N -0.158 118.567 118.700 0.041 0.000 2.362 25 N HA 0.064 4.804 4.740 -0.000 0.000 0.204 25 N C 0.703 176.225 175.510 0.019 0.000 1.166 25 N CA 0.015 53.081 53.050 0.027 0.000 0.831 25 N CB -0.036 38.468 38.487 0.028 0.000 1.008 25 N HN 0.370 nan 8.380 nan 0.000 0.472 26 Q N -1.716 118.095 119.800 0.018 0.000 2.426 26 Q HA -0.249 4.091 4.340 -0.000 0.000 0.254 26 Q C -0.265 175.737 176.000 0.003 0.000 1.017 26 Q CA 0.866 56.674 55.803 0.009 0.000 1.083 26 Q CB -1.755 26.985 28.738 0.003 0.000 1.552 26 Q HN 0.528 nan 8.270 nan 0.000 0.532 27 A N 0.402 123.228 122.820 0.011 0.000 2.366 27 A HA 0.400 4.719 4.320 -0.000 0.000 0.249 27 A C 0.520 178.102 177.584 -0.003 0.000 1.084 27 A CA 0.337 52.381 52.037 0.011 0.000 0.794 27 A CB 0.865 19.882 19.000 0.030 0.000 1.034 27 A HN 0.237 nan 8.150 nan 0.000 0.491 28 S N 0.533 116.218 115.700 -0.026 0.000 2.576 28 S HA 0.387 4.857 4.470 -0.000 0.000 0.276 28 S C -0.234 174.322 174.600 -0.074 0.000 1.339 28 S CA 0.039 58.154 58.200 -0.142 0.000 1.039 28 S CB -0.311 62.735 63.200 -0.257 0.000 0.902 28 S HN 0.838 nan 8.310 nan 0.000 0.516 29 H N 1.390 120.459 119.070 -0.002 0.000 3.359 29 H HA -0.084 4.472 4.556 -0.000 0.000 0.377 29 H C -0.452 174.873 175.328 -0.005 0.000 1.264 29 H CA 0.598 56.644 56.048 -0.004 0.000 1.271 29 H CB -2.072 27.686 29.762 -0.006 0.000 1.531 29 H HN 0.446 nan 8.280 nan 0.000 0.437 30 V N -1.380 118.575 119.914 0.069 0.000 3.415 30 V HA 0.083 4.203 4.120 -0.000 0.000 0.315 30 V C 1.425 177.538 176.094 0.031 0.000 1.516 30 V CA 0.523 62.850 62.300 0.046 0.000 1.122 30 V CB 1.089 32.931 31.823 0.030 0.000 0.988 30 V HN 0.620 nan 8.190 nan 0.000 0.474 31 S N 0.438 116.158 115.700 0.033 0.000 2.829 31 S HA -0.371 4.099 4.470 -0.000 0.000 0.267 31 S C 1.732 176.340 174.600 0.013 0.000 1.293 31 S CA 1.523 59.737 58.200 0.023 0.000 1.375 31 S CB -1.135 62.078 63.200 0.022 0.000 1.700 31 S HN 2.157 nan 8.310 nan 0.000 0.668 32 A N -0.433 122.393 122.820 0.010 0.000 4.411 32 A HA -0.441 3.879 4.320 -0.000 0.000 0.252 32 A C 1.326 178.916 177.584 0.010 0.000 0.659 32 A CA 3.059 55.100 52.037 0.007 0.000 1.147 32 A CB -2.082 16.919 19.000 0.002 0.000 1.142 32 A HN 1.227 nan 8.150 nan 0.000 0.682 33 K N -1.429 118.977 120.400 0.010 0.000 2.323 33 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 33 K C 1.320 177.927 176.600 0.012 0.000 1.043 33 K CA 1.632 57.926 56.287 0.010 0.000 0.997 33 K CB -0.666 31.839 32.500 0.008 0.000 0.807 33 K HN 0.360 nan 8.250 nan 0.000 0.497 34 T N 0.525 115.087 114.554 0.013 0.000 3.043 34 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 34 T C 1.611 176.322 174.700 0.019 0.000 1.094 34 T CA 0.378 62.486 62.100 0.015 0.000 1.127 34 T CB -0.063 68.813 68.868 0.013 0.000 0.905 34 T HN 0.190 nan 8.240 nan 0.000 0.490 35 R N 1.078 121.589 120.500 0.019 0.000 2.080 35 R HA -0.111 4.228 4.340 -0.000 0.000 0.236 35 R C 2.485 178.800 176.300 0.025 0.000 1.137 35 R CA 1.435 57.548 56.100 0.021 0.000 0.943 35 R CB -0.229 30.081 30.300 0.017 0.000 0.846 35 R HN 0.267 nan 8.270 nan 0.000 0.431 36 E N 0.691 120.904 120.200 0.023 0.000 2.114 36 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 36 E C 1.799 178.421 176.600 0.036 0.000 1.008 36 E CA 1.595 58.011 56.400 0.027 0.000 0.810 36 E CB 0.021 29.734 29.700 0.022 0.000 0.739 36 E HN 0.217 nan 8.360 nan 0.000 0.456 37 K N -0.561 119.859 120.400 0.034 0.000 2.063 37 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 37 K C 2.040 178.676 176.600 0.060 0.000 1.048 37 K CA 1.478 57.791 56.287 0.044 0.000 0.928 37 K CB -0.080 32.438 32.500 0.030 0.000 0.713 37 K HN 0.023 nan 8.250 nan 0.000 0.442 38 V N 0.818 120.760 119.914 0.047 0.000 2.346 38 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 38 V C 2.171 178.294 176.094 0.048 0.000 1.037 38 V CA 1.639 63.967 62.300 0.046 0.000 1.029 38 V CB -0.333 31.510 31.823 0.033 0.000 0.663 38 V HN 0.270 nan 8.190 nan 0.000 0.454 39 E N 1.064 121.291 120.200 0.044 0.000 2.118 39 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 39 E C 2.091 178.718 176.600 0.045 0.000 0.992 39 E CA 1.732 58.158 56.400 0.043 0.000 0.804 39 E CB -0.405 29.315 29.700 0.034 0.000 0.741 39 E HN 0.534 nan 8.360 nan 0.000 0.458 40 A N 0.243 123.095 122.820 0.052 0.000 1.968 40 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 40 A C 2.343 179.967 177.584 0.068 0.000 1.169 40 A CA 1.496 53.569 52.037 0.061 0.000 0.638 40 A CB -0.660 18.384 19.000 0.073 0.000 0.812 40 A HN 0.353 nan 8.150 nan 0.000 0.446 41 A N -0.539 122.332 122.820 0.086 0.000 1.968 41 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 41 A C 2.190 179.743 177.584 -0.052 0.000 1.169 41 A CA 1.546 53.621 52.037 0.063 0.000 0.638 41 A CB -0.485 18.611 19.000 0.160 0.000 0.812 41 A HN 0.513 nan 8.150 nan 0.000 0.446 42 M N -0.200 119.404 119.600 0.007 0.000 2.175 42 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 42 M C 1.379 177.704 176.300 0.042 0.000 1.063 42 M CA 0.723 56.054 55.300 0.051 0.000 1.119 42 M CB -0.429 32.251 32.600 0.133 0.000 1.377 42 M HN 0.410 nan 8.290 nan 0.000 0.415 43 A N 0.575 123.405 122.820 0.017 0.000 2.332 43 A HA 0.246 4.566 4.320 -0.000 0.000 0.258 43 A C 0.857 178.405 177.584 -0.060 0.000 1.087 43 A CA 0.139 52.170 52.037 -0.010 0.000 0.802 43 A CB 0.410 19.413 19.000 0.005 0.000 1.042 43 A HN 0.539 nan 8.150 nan 0.000 0.489 44 E N -1.425 118.732 120.200 -0.072 0.000 3.413 44 E HA -0.187 4.163 4.350 -0.000 0.000 0.300 44 E C -0.293 176.163 176.600 -0.241 0.000 0.891 44 E CA 1.875 58.189 56.400 -0.144 0.000 1.050 44 E CB -1.967 27.692 29.700 -0.067 0.000 1.534 44 E HN 0.692 nan 8.360 nan 0.000 0.436 45 L N -1.035 120.101 121.223 -0.145 0.000 4.368 45 L HA 0.211 4.551 4.340 -0.000 0.000 0.430 45 L C 0.384 177.245 176.870 -0.014 0.000 1.098 45 L CA 0.063 54.832 54.840 -0.117 0.000 1.557 45 L CB 0.244 42.197 42.059 -0.177 0.000 1.638 45 L HN 0.153 nan 8.230 nan 0.000 0.622 46 N N 1.347 120.046 118.700 -0.003 0.000 2.678 46 N HA -0.307 4.433 4.740 -0.000 0.000 0.268 46 N C -0.558 174.988 175.510 0.060 0.000 1.010 46 N CA 0.426 53.486 53.050 0.017 0.000 0.784 46 N CB -0.826 37.659 38.487 -0.003 0.000 0.905 46 N HN 0.386 nan 8.380 nan 0.000 0.552 47 Y N 1.473 121.744 120.300 -0.048 0.000 2.436 47 Y HA 0.466 5.016 4.550 -0.000 0.000 0.343 47 Y C -0.226 175.655 175.900 -0.032 0.000 1.008 47 Y CA -0.942 57.134 58.100 -0.041 0.000 1.241 47 Y CB 0.352 38.788 38.460 -0.040 0.000 1.153 47 Y HN 0.230 nan 8.280 nan 0.000 0.521 48 I N 9.525 129.808 120.570 -0.479 0.000 2.390 48 I HA 0.337 4.507 4.170 -0.000 0.000 0.283 48 I C -2.210 173.488 176.117 -0.699 0.000 1.016 48 I CA -2.120 58.882 61.300 -0.497 0.000 1.151 48 I CB 0.953 38.816 38.000 -0.228 0.000 1.293 48 I HN 0.503 nan 8.210 nan 0.000 0.458 49 P HA 0.012 nan 4.420 nan 0.000 0.267 49 P C -0.375 176.782 177.300 -0.238 0.000 1.205 49 P CA -0.255 62.493 63.100 -0.587 0.000 0.765 49 P CB 0.608 32.106 31.700 -0.335 0.000 0.828 50 N N 3.447 122.073 118.700 -0.123 0.000 2.423 50 N HA -0.030 4.710 4.740 -0.000 0.000 0.275 50 N C 1.118 176.593 175.510 -0.058 0.000 1.283 50 N CA 0.214 53.220 53.050 -0.073 0.000 0.932 50 N CB 0.191 38.657 38.487 -0.035 0.000 1.185 50 N HN 0.277 nan 8.380 nan 0.000 0.483 51 R N 2.518 122.981 120.500 -0.062 0.000 2.189 51 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 51 R C 1.471 177.750 176.300 -0.036 0.000 1.074 51 R CA 0.603 56.675 56.100 -0.048 0.000 0.991 51 R CB 0.170 30.440 30.300 -0.050 0.000 0.883 51 R HN 0.401 nan 8.270 nan 0.000 0.457 52 V N 0.744 120.637 119.914 -0.035 0.000 2.427 52 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 52 V C 2.384 178.464 176.094 -0.024 0.000 1.051 52 V CA 1.930 64.213 62.300 -0.028 0.000 1.048 52 V CB -0.431 31.376 31.823 -0.026 0.000 0.666 52 V HN 0.348 nan 8.190 nan 0.000 0.456 53 A N -0.986 121.820 122.820 -0.025 0.000 1.929 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 53 A C 2.160 179.733 177.584 -0.017 0.000 1.176 53 A CA 1.555 53.579 52.037 -0.022 0.000 0.628 53 A CB -0.322 18.663 19.000 -0.025 0.000 0.816 53 A HN 0.615 nan 8.150 nan 0.000 0.444 54 Q N -1.054 118.735 119.800 -0.018 0.000 2.096 54 Q HA -0.154 4.186 4.340 -0.000 0.000 0.197 54 Q C 2.322 178.316 176.000 -0.011 0.000 0.964 54 Q CA 1.270 57.066 55.803 -0.012 0.000 0.838 54 Q CB -0.151 28.579 28.738 -0.014 0.000 0.906 54 Q HN 0.795 nan 8.270 nan 0.000 0.444 55 Q N 0.538 120.328 119.800 -0.016 0.000 2.030 55 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 55 Q C 2.135 178.128 176.000 -0.012 0.000 0.986 55 Q CA 1.217 57.011 55.803 -0.016 0.000 0.843 55 Q CB -0.077 28.648 28.738 -0.021 0.000 0.904 55 Q HN 0.260 nan 8.270 nan 0.000 0.420 56 L N 0.560 121.776 121.223 -0.013 0.000 2.042 56 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 56 L C 2.206 179.074 176.870 -0.005 0.000 1.076 56 L CA 2.222 57.056 54.840 -0.010 0.000 0.749 56 L CB -0.861 41.192 42.059 -0.011 0.000 0.893 56 L HN 0.262 nan 8.230 nan 0.000 0.432 57 A N -1.061 121.757 122.820 -0.003 0.000 2.076 57 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 57 A C 1.711 179.299 177.584 0.006 0.000 1.160 57 A CA 1.288 53.327 52.037 0.004 0.000 0.653 57 A CB -0.969 18.034 19.000 0.006 0.000 0.801 57 A HN 0.973 nan 8.150 nan 0.000 0.455 58 G N -1.428 107.373 108.800 0.002 0.000 2.151 58 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.156 58 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.156 58 G C -0.010 174.891 174.900 0.003 0.000 1.017 58 G CA 0.231 45.333 45.100 0.002 0.000 0.686 58 G HN 0.676 nan 8.290 nan 0.000 0.503 59 K N 1.466 121.866 120.400 0.001 0.000 2.412 59 K HA 0.361 4.681 4.320 -0.000 0.000 0.281 59 K C 1.276 177.874 176.600 -0.004 0.000 1.027 59 K CA -0.034 56.253 56.287 -0.000 0.000 0.989 59 K CB 0.216 32.715 32.500 -0.002 0.000 0.935 59 K HN 0.518 nan 8.250 nan 0.000 0.475 60 Q N 5.461 125.259 119.800 -0.002 0.000 2.837 60 Q HA 0.208 4.547 4.340 -0.000 0.000 0.235 60 Q C -0.480 175.516 176.000 -0.007 0.000 1.348 60 Q CA -0.420 55.380 55.803 -0.005 0.000 0.990 60 Q CB -0.589 28.147 28.738 -0.002 0.000 1.570 60 Q HN 0.483 nan 8.270 nan 0.000 0.575 61 L N -1.181 120.035 121.223 -0.011 0.000 2.379 61 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 61 L C -0.444 176.417 176.870 -0.015 0.000 1.084 61 L CA -1.369 53.463 54.840 -0.014 0.000 0.802 61 L CB 0.600 42.648 42.059 -0.018 0.000 1.175 61 L HN 0.238 nan 8.230 nan 0.000 0.448 62 L N 3.873 125.086 121.223 -0.016 0.000 2.283 62 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 62 L C -0.316 176.541 176.870 -0.021 0.000 1.073 62 L CA 0.231 55.061 54.840 -0.017 0.000 0.822 62 L CB 0.664 42.713 42.059 -0.016 0.000 1.186 62 L HN 0.678 nan 8.230 nan 0.000 0.436 63 L N 5.701 126.910 121.223 -0.023 0.000 2.345 63 L HA 0.511 4.850 4.340 -0.000 0.000 0.274 63 L C -0.379 176.473 176.870 -0.031 0.000 0.999 63 L CA -0.347 54.476 54.840 -0.028 0.000 0.849 63 L CB 1.377 43.419 42.059 -0.029 0.000 1.220 63 L HN 0.463 nan 8.230 nan 0.000 0.422 64 I N 4.201 124.752 120.570 -0.032 0.000 2.325 64 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 64 I C 0.930 177.021 176.117 -0.043 0.000 1.019 64 I CA -0.282 60.996 61.300 -0.037 0.000 1.302 64 I CB 1.318 39.297 38.000 -0.035 0.000 1.401 64 I HN 0.559 nan 8.210 nan 0.000 0.485 65 G N 5.398 114.169 108.800 -0.050 0.000 2.400 65 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 65 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 65 G C -0.783 174.077 174.900 -0.066 0.000 1.154 65 G CA -0.319 44.747 45.100 -0.057 0.000 0.852 65 G HN 0.375 nan 8.290 nan 0.000 0.511 66 V N 1.042 120.917 119.914 -0.065 0.000 2.483 66 V HA 0.641 4.761 4.120 -0.000 0.000 0.297 66 V C 0.215 176.267 176.094 -0.069 0.000 1.027 66 V CA -0.884 61.373 62.300 -0.071 0.000 0.855 66 V CB 1.547 33.336 31.823 -0.058 0.000 0.995 66 V HN 1.081 nan 8.190 nan 0.000 0.424 67 A N 3.265 126.035 122.820 -0.084 0.000 2.253 67 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 67 A C -0.001 177.569 177.584 -0.025 0.000 1.327 67 A CA -0.255 51.738 52.037 -0.073 0.000 0.917 67 A CB 0.847 19.781 19.000 -0.109 0.000 1.162 67 A HN 0.710 nan 8.150 nan 0.000 0.535 68 T N 1.606 116.162 114.554 0.003 0.000 2.893 68 T HA 0.533 4.883 4.350 -0.000 0.000 0.291 68 T C 0.448 175.217 174.700 0.115 0.000 1.028 68 T CA -0.294 61.832 62.100 0.043 0.000 0.995 68 T CB 0.836 69.699 68.868 -0.008 0.000 1.051 68 T HN 0.663 nan 8.240 nan 0.000 0.470 69 S N 2.084 117.872 115.700 0.147 0.000 2.572 69 S HA 0.164 4.634 4.470 -0.000 0.000 0.267 69 S C 0.530 175.165 174.600 0.057 0.000 1.361 69 S CA -0.478 57.805 58.200 0.138 0.000 1.009 69 S CB 0.554 63.774 63.200 0.033 0.000 0.888 69 S HN 0.833 nan 8.310 nan 0.000 0.553 70 S N 0.305 116.041 115.700 0.059 0.000 2.563 70 S HA 0.014 4.484 4.470 -0.000 0.000 0.294 70 S C 0.982 175.578 174.600 -0.007 0.000 1.279 70 S CA -0.490 57.727 58.200 0.030 0.000 1.069 70 S CB -0.391 62.833 63.200 0.041 0.000 0.828 70 S HN 0.565 nan 8.310 nan 0.000 0.497 71 L N 4.680 125.893 121.223 -0.016 0.000 2.549 71 L HA -0.025 4.315 4.340 -0.000 0.000 0.229 71 L C 2.587 179.435 176.870 -0.037 0.000 1.158 71 L CA 0.907 55.722 54.840 -0.041 0.000 0.842 71 L CB -0.705 41.331 42.059 -0.039 0.000 0.952 71 L HN 0.898 nan 8.230 nan 0.000 0.452 72 A N 0.186 122.999 122.820 -0.012 0.000 1.902 72 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 72 A C 1.266 178.851 177.584 0.002 0.000 1.181 72 A CA 0.639 52.678 52.037 0.002 0.000 0.623 72 A CB -0.524 18.488 19.000 0.019 0.000 0.818 72 A HN 0.254 nan 8.150 nan 0.000 0.443 73 L N -1.329 119.889 121.223 -0.009 0.000 2.492 73 L HA 0.012 4.352 4.340 -0.000 0.000 0.280 73 L C 1.694 178.530 176.870 -0.057 0.000 1.240 73 L CA 0.277 55.102 54.840 -0.024 0.000 0.831 73 L CB 0.117 42.132 42.059 -0.073 0.000 1.100 73 L HN 0.577 nan 8.230 nan 0.000 0.505 74 H N 1.544 120.528 119.070 -0.143 0.000 2.261 74 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 74 H C 1.813 176.951 175.328 -0.317 0.000 1.067 74 H CA 2.028 57.974 56.048 -0.169 0.000 1.297 74 H CB 0.108 29.801 29.762 -0.115 0.000 1.377 74 H HN 0.725 nan 8.280 nan 0.000 0.492 75 A N 1.060 123.586 122.820 -0.490 0.000 1.902 75 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 75 A C -0.122 177.079 177.584 -0.639 0.000 1.181 75 A CA 1.363 52.858 52.037 -0.904 0.000 0.623 75 A CB -1.457 17.102 19.000 -0.734 0.000 0.818 75 A HN 0.569 nan 8.150 nan 0.000 0.443 76 P HA -0.152 nan 4.420 nan 0.000 0.220 76 P C 1.741 178.902 177.300 -0.232 0.000 1.148 76 P CA 1.846 64.800 63.100 -0.243 0.000 0.803 76 P CB -0.130 31.478 31.700 -0.153 0.000 0.782 77 S N 0.037 115.570 115.700 -0.277 0.000 2.345 77 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 77 S C 2.114 176.569 174.600 -0.242 0.000 1.031 77 S CA 0.945 59.010 58.200 -0.226 0.000 0.984 77 S CB -0.914 62.163 63.200 -0.204 0.000 0.874 77 S HN 0.024 nan 8.310 nan 0.000 0.451 78 Q N 0.908 120.481 119.800 -0.378 0.000 2.170 78 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 78 Q C 2.321 178.243 176.000 -0.131 0.000 0.976 78 Q CA 1.333 56.981 55.803 -0.258 0.000 0.858 78 Q CB -0.669 27.883 28.738 -0.309 0.000 0.907 78 Q HN 0.666 nan 8.270 nan 0.000 0.433 79 I N 0.090 120.553 120.570 -0.178 0.000 2.163 79 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 79 I C 2.389 178.474 176.117 -0.053 0.000 1.081 79 I CA 0.795 62.058 61.300 -0.062 0.000 1.353 79 I CB -0.545 37.414 38.000 -0.069 0.000 1.054 79 I HN -0.060 nan 8.210 nan 0.000 0.407 80 V N 1.282 121.149 119.914 -0.079 0.000 2.282 80 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 80 V C 2.757 178.823 176.094 -0.047 0.000 1.057 80 V CA 2.201 64.465 62.300 -0.060 0.000 1.032 80 V CB -1.173 30.611 31.823 -0.065 0.000 0.645 80 V HN 0.544 nan 8.190 nan 0.000 0.447 81 A N -0.231 122.557 122.820 -0.052 0.000 1.908 81 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 81 A C 2.393 179.966 177.584 -0.018 0.000 1.181 81 A CA 2.372 54.388 52.037 -0.036 0.000 0.627 81 A CB -0.771 18.205 19.000 -0.040 0.000 0.818 81 A HN 0.617 nan 8.150 nan 0.000 0.445 82 A N -0.378 122.439 122.820 -0.006 0.000 1.929 82 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 82 A C 2.104 179.688 177.584 -0.000 0.000 1.176 82 A CA 1.191 53.234 52.037 0.010 0.000 0.628 82 A CB -0.522 18.502 19.000 0.039 0.000 0.816 82 A HN 0.485 nan 8.150 nan 0.000 0.444 83 I N -0.379 120.185 120.570 -0.009 0.000 2.099 83 I HA -0.288 3.882 4.170 -0.000 0.000 0.239 83 I C 2.488 178.594 176.117 -0.019 0.000 1.066 83 I CA 1.429 62.718 61.300 -0.017 0.000 1.324 83 I CB -0.319 37.665 38.000 -0.028 0.000 1.037 83 I HN 0.180 nan 8.210 nan 0.000 0.401 84 K N 0.454 120.840 120.400 -0.023 0.000 2.044 84 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 84 K C 2.333 178.923 176.600 -0.017 0.000 1.049 84 K CA 1.923 58.196 56.287 -0.023 0.000 0.927 84 K CB -0.668 31.817 32.500 -0.025 0.000 0.713 84 K HN 0.280 nan 8.250 nan 0.000 0.443 85 S N 0.655 116.347 115.700 -0.013 0.000 2.356 85 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 85 S C 2.018 176.613 174.600 -0.009 0.000 1.032 85 S CA 0.971 59.165 58.200 -0.009 0.000 1.005 85 S CB 0.013 63.210 63.200 -0.004 0.000 0.867 85 S HN 0.192 nan 8.310 nan 0.000 0.449 86 R N 0.602 121.098 120.500 -0.007 0.000 2.236 86 R HA 0.139 4.479 4.340 -0.000 0.000 0.208 86 R C 2.261 178.554 176.300 -0.011 0.000 1.036 86 R CA 0.906 57.002 56.100 -0.007 0.000 1.001 86 R CB -0.789 29.508 30.300 -0.005 0.000 0.896 86 R HN 0.530 nan 8.270 nan 0.000 0.464 87 A N 1.503 124.315 122.820 -0.014 0.000 1.834 87 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 87 A C 1.654 179.228 177.584 -0.016 0.000 1.203 87 A CA 1.884 53.911 52.037 -0.017 0.000 0.621 87 A CB -0.671 18.317 19.000 -0.020 0.000 0.841 87 A HN 0.218 nan 8.150 nan 0.000 0.446 88 D N -0.903 119.488 120.400 -0.016 0.000 2.133 88 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 88 D C 2.004 178.296 176.300 -0.013 0.000 0.997 88 D CA 1.614 55.605 54.000 -0.015 0.000 0.840 88 D CB -0.493 40.298 40.800 -0.015 0.000 0.947 88 D HN 0.661 nan 8.370 nan 0.000 0.452 89 Q N -0.523 119.271 119.800 -0.011 0.000 2.197 89 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 89 Q C 0.576 176.571 176.000 -0.009 0.000 0.984 89 Q CA 1.114 56.911 55.803 -0.009 0.000 0.869 89 Q CB 0.076 28.809 28.738 -0.007 0.000 0.906 89 Q HN 0.308 nan 8.270 nan 0.000 0.426 90 L N -4.320 116.897 121.223 -0.010 0.000 3.288 90 L HA 0.575 4.915 4.340 -0.000 0.000 0.293 90 L C 0.562 177.425 176.870 -0.012 0.000 1.294 90 L CA 0.308 55.142 54.840 -0.010 0.000 1.006 90 L CB 0.502 42.556 42.059 -0.009 0.000 1.407 90 L HN 0.038 nan 8.230 nan 0.000 0.592 91 G N -0.541 108.251 108.800 -0.013 0.000 2.143 91 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.248 91 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.248 91 G C 0.337 175.226 174.900 -0.017 0.000 0.991 91 G CA 0.181 45.272 45.100 -0.015 0.000 0.689 91 G HN 0.960 nan 8.290 nan 0.000 0.522 92 A N -0.345 122.465 122.820 -0.017 0.000 2.279 92 A HA 0.918 5.238 4.320 -0.000 0.000 0.303 92 A C 0.642 178.212 177.584 -0.022 0.000 1.108 92 A CA 0.670 52.695 52.037 -0.019 0.000 0.830 92 A CB 1.049 20.038 19.000 -0.019 0.000 1.106 92 A HN 1.804 nan 8.150 nan 0.000 0.493 93 S N -0.630 115.055 115.700 -0.025 0.000 2.607 93 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 93 S C -0.903 173.680 174.600 -0.029 0.000 1.086 93 S CA -0.697 57.486 58.200 -0.027 0.000 0.995 93 S CB 1.641 64.824 63.200 -0.029 0.000 1.084 93 S HN 0.881 nan 8.310 nan 0.000 0.507 94 V N 1.568 121.463 119.914 -0.030 0.000 2.488 94 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 94 V C -0.720 175.353 176.094 -0.035 0.000 1.027 94 V CA -0.694 61.587 62.300 -0.033 0.000 0.862 94 V CB 1.581 33.384 31.823 -0.032 0.000 1.008 94 V HN 0.830 nan 8.190 nan 0.000 0.428 95 V N 6.709 126.601 119.914 -0.037 0.000 2.427 95 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 95 V C -0.543 175.526 176.094 -0.041 0.000 1.034 95 V CA -0.175 62.103 62.300 -0.038 0.000 0.893 95 V CB 1.930 33.730 31.823 -0.039 0.000 0.982 95 V HN 0.704 nan 8.190 nan 0.000 0.452 96 V N 6.566 126.456 119.914 -0.039 0.000 2.409 96 V HA 0.582 4.701 4.120 -0.000 0.000 0.290 96 V C -0.162 175.909 176.094 -0.038 0.000 1.017 96 V CA 0.003 62.278 62.300 -0.041 0.000 0.841 96 V CB 1.965 33.764 31.823 -0.039 0.000 1.003 96 V HN 0.971 nan 8.190 nan 0.000 0.426 97 S N 7.632 123.306 115.700 -0.043 0.000 2.452 97 S HA 0.513 4.983 4.470 -0.000 0.000 0.284 97 S C -0.222 174.355 174.600 -0.040 0.000 1.171 97 S CA -0.514 57.662 58.200 -0.041 0.000 1.064 97 S CB 0.540 63.712 63.200 -0.047 0.000 0.967 97 S HN 0.878 nan 8.310 nan 0.000 0.484 98 M N 6.712 126.296 119.600 -0.028 0.000 2.084 98 M HA 0.350 4.830 4.480 -0.000 0.000 0.351 98 M C -1.093 175.199 176.300 -0.014 0.000 1.240 98 M CA -0.607 54.685 55.300 -0.012 0.000 1.083 98 M CB 0.443 33.041 32.600 -0.005 0.000 1.593 98 M HN 0.339 nan 8.290 nan 0.000 0.463 99 V N 5.816 125.720 119.914 -0.016 0.000 2.470 99 V HA 0.048 4.167 4.120 -0.000 0.000 0.276 99 V C 0.685 176.816 176.094 0.063 0.000 1.040 99 V CA 0.273 62.540 62.300 -0.055 0.000 1.008 99 V CB 0.823 32.473 31.823 -0.288 0.000 0.990 99 V HN 0.979 nan 8.190 nan 0.000 0.477 100 E N 3.578 123.802 120.200 0.041 0.000 2.228 100 E HA 0.152 4.502 4.350 -0.000 0.000 0.197 100 E C 1.345 177.996 176.600 0.084 0.000 0.909 100 E CA -0.340 56.100 56.400 0.068 0.000 0.911 100 E CB 0.464 30.186 29.700 0.038 0.000 0.887 100 E HN 0.653 nan 8.360 nan 0.000 0.481 101 R N 0.542 121.077 120.500 0.058 0.000 2.774 101 R HA 0.156 4.496 4.340 -0.000 0.000 0.269 101 R C -0.323 176.046 176.300 0.115 0.000 1.068 101 R CA 0.068 56.206 56.100 0.064 0.000 1.180 101 R CB 0.971 31.290 30.300 0.031 0.000 1.077 101 R HN -0.029 nan 8.270 nan 0.000 0.513 102 S N 0.087 115.854 115.700 0.112 0.000 2.584 102 S HA 0.581 5.050 4.470 -0.000 0.000 0.273 102 S C -0.391 174.304 174.600 0.157 0.000 1.311 102 S CA 0.563 58.856 58.200 0.156 0.000 1.034 102 S CB 0.889 64.149 63.200 0.099 0.000 0.939 102 S HN 0.944 nan 8.310 nan 0.000 0.513 103 G N 1.767 110.707 108.800 0.234 0.000 2.710 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.668 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.668 103 G C 0.415 175.421 174.900 0.178 0.000 1.320 103 G CA -0.439 44.771 45.100 0.183 0.000 0.860 103 G HN 1.093 nan 8.290 nan 0.000 0.538 104 V N -0.040 119.951 119.914 0.129 0.000 2.407 104 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 104 V C 2.616 178.726 176.094 0.027 0.000 1.055 104 V CA 2.638 64.996 62.300 0.096 0.000 1.049 104 V CB -0.521 31.348 31.823 0.076 0.000 0.662 104 V HN 0.678 nan 8.190 nan 0.000 0.455 105 E N 0.577 120.786 120.200 0.015 0.000 2.107 105 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 105 E C 2.392 178.967 176.600 -0.042 0.000 0.982 105 E CA 1.376 57.770 56.400 -0.011 0.000 0.809 105 E CB -0.466 29.231 29.700 -0.006 0.000 0.756 105 E HN 0.572 nan 8.360 nan 0.000 0.459 106 A N 0.796 123.585 122.820 -0.052 0.000 1.902 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 106 A C 2.550 180.018 177.584 -0.193 0.000 1.181 106 A CA 1.588 53.568 52.037 -0.095 0.000 0.623 106 A CB -1.081 17.878 19.000 -0.069 0.000 0.818 106 A HN 0.436 nan 8.150 nan 0.000 0.443 107 C N -0.388 118.723 119.300 -0.316 0.000 2.435 107 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 107 C C 2.554 177.434 174.990 -0.183 0.000 1.321 107 C CA 1.320 60.073 59.018 -0.441 0.000 1.752 107 C CB -1.155 26.215 27.740 -0.616 0.000 1.959 107 C HN 0.565 nan 8.230 nan 0.000 0.500 108 K N 0.545 120.891 120.400 -0.091 0.000 2.097 108 K HA -0.051 4.268 4.320 -0.000 0.000 0.205 108 K C 2.319 178.919 176.600 -0.001 0.000 1.050 108 K CA 1.436 57.709 56.287 -0.024 0.000 0.938 108 K CB -0.315 32.182 32.500 -0.005 0.000 0.718 108 K HN 0.588 nan 8.250 nan 0.000 0.442 109 A N 1.384 124.191 122.820 -0.022 0.000 1.902 109 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 109 A C 2.324 179.927 177.584 0.031 0.000 1.181 109 A CA 1.782 53.833 52.037 0.022 0.000 0.623 109 A CB -0.532 18.460 19.000 -0.013 0.000 0.818 109 A HN 0.332 nan 8.150 nan 0.000 0.443 110 A N -0.613 122.182 122.820 -0.041 0.000 1.972 110 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 110 A C 2.153 179.709 177.584 -0.047 0.000 1.169 110 A CA 1.774 53.776 52.037 -0.059 0.000 0.635 110 A CB -0.728 18.202 19.000 -0.116 0.000 0.810 110 A HN 0.390 nan 8.150 nan 0.000 0.446 111 V N -0.622 119.271 119.914 -0.035 0.000 2.548 111 V HA -0.203 3.916 4.120 -0.000 0.000 0.249 111 V C 2.397 178.499 176.094 0.013 0.000 1.055 111 V CA 1.836 64.124 62.300 -0.020 0.000 1.065 111 V CB -0.912 30.907 31.823 -0.006 0.000 0.681 111 V HN 0.796 nan 8.190 nan 0.000 0.462 112 H N 2.107 121.153 119.070 -0.040 0.000 2.276 112 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 112 H C 1.998 177.309 175.328 -0.029 0.000 1.073 112 H CA 2.069 58.100 56.048 -0.029 0.000 1.311 112 H CB -0.065 29.682 29.762 -0.026 0.000 1.379 112 H HN 0.650 nan 8.280 nan 0.000 0.494 113 N N 0.354 118.996 118.700 -0.097 0.000 2.461 113 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 113 N C 1.516 176.959 175.510 -0.113 0.000 1.134 113 N CA -0.026 52.937 53.050 -0.145 0.000 0.878 113 N CB 0.161 38.625 38.487 -0.038 0.000 0.972 113 N HN 0.157 nan 8.380 nan 0.000 0.456 114 L N 0.699 121.866 121.223 -0.094 0.000 2.095 114 L HA 0.042 4.382 4.340 -0.000 0.000 0.204 114 L C 2.085 178.898 176.870 -0.096 0.000 1.080 114 L CA 0.899 55.690 54.840 -0.082 0.000 0.759 114 L CB -0.646 41.371 42.059 -0.069 0.000 0.914 114 L HN 0.147 nan 8.230 nan 0.000 0.439 115 L N -0.590 120.562 121.223 -0.118 0.000 2.131 115 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 115 L C 2.630 179.411 176.870 -0.148 0.000 1.092 115 L CA 1.733 56.500 54.840 -0.121 0.000 0.759 115 L CB -1.717 40.272 42.059 -0.117 0.000 0.903 115 L HN 0.247 nan 8.230 nan 0.000 0.435 116 A N -0.014 122.678 122.820 -0.213 0.000 1.873 116 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 116 A C 1.910 179.432 177.584 -0.104 0.000 1.193 116 A CA 1.836 53.765 52.037 -0.180 0.000 0.629 116 A CB -0.652 18.235 19.000 -0.188 0.000 0.826 116 A HN 0.661 nan 8.150 nan 0.000 0.447 117 Q N -1.815 117.933 119.800 -0.088 0.000 2.491 117 Q HA 0.128 4.468 4.340 -0.000 0.000 0.214 117 Q C -0.266 175.702 176.000 -0.053 0.000 0.970 117 Q CA 0.380 56.145 55.803 -0.062 0.000 0.960 117 Q CB -0.027 28.679 28.738 -0.054 0.000 0.996 117 Q HN 0.340 nan 8.270 nan 0.000 0.524 118 R N 0.163 120.628 120.500 -0.058 0.000 3.261 118 R HA -0.132 4.208 4.340 -0.000 0.000 0.257 118 R C -0.558 175.719 176.300 -0.038 0.000 1.014 118 R CA 0.713 56.786 56.100 -0.045 0.000 0.681 118 R CB -2.646 27.633 30.300 -0.036 0.000 1.155 118 R HN 0.441 nan 8.270 nan 0.000 0.424 119 V N -1.793 118.095 119.914 -0.043 0.000 2.924 119 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 119 V C 1.462 177.538 176.094 -0.030 0.000 1.073 119 V CA 0.296 62.573 62.300 -0.038 0.000 1.098 119 V CB 1.929 33.725 31.823 -0.044 0.000 1.000 119 V HN 0.305 nan 8.190 nan 0.000 0.484 120 S N 2.082 117.766 115.700 -0.026 0.000 2.561 120 S HA 0.413 4.882 4.470 -0.000 0.000 0.225 120 S C 0.767 175.356 174.600 -0.019 0.000 0.977 120 S CA 0.718 58.906 58.200 -0.020 0.000 0.926 120 S CB -0.339 62.850 63.200 -0.018 0.000 0.769 120 S HN 1.680 nan 8.310 nan 0.000 0.533 121 G N 0.314 109.098 108.800 -0.026 0.000 2.358 121 G HA2 0.381 4.341 3.960 -0.000 0.000 0.301 121 G HA3 0.381 4.341 3.960 -0.000 0.000 0.301 121 G C -1.984 172.890 174.900 -0.043 0.000 1.539 121 G CA -1.045 44.039 45.100 -0.027 0.000 0.893 121 G HN 0.128 nan 8.290 nan 0.000 0.636 122 L N 1.135 122.325 121.223 -0.056 0.000 2.333 122 L HA 0.559 4.899 4.340 -0.000 0.000 0.280 122 L C -0.129 176.663 176.870 -0.130 0.000 1.004 122 L CA -0.850 53.935 54.840 -0.092 0.000 0.820 122 L CB 1.926 43.921 42.059 -0.107 0.000 1.247 122 L HN 0.419 nan 8.230 nan 0.000 0.416 123 I N 4.671 125.166 120.570 -0.125 0.000 2.312 123 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 123 I C -0.112 175.884 176.117 -0.202 0.000 1.031 123 I CA -0.277 60.934 61.300 -0.148 0.000 1.293 123 I CB 1.118 39.062 38.000 -0.093 0.000 1.403 123 I HN 0.358 nan 8.210 nan 0.000 0.484 124 I N 6.342 126.708 120.570 -0.341 0.000 2.361 124 I HA 0.144 4.314 4.170 -0.000 0.000 0.282 124 I C 0.285 176.291 176.117 -0.185 0.000 1.075 124 I CA 0.032 61.112 61.300 -0.366 0.000 1.205 124 I CB 0.131 37.635 38.000 -0.827 0.000 1.406 124 I HN 0.615 nan 8.210 nan 0.000 0.481 125 N N 6.042 124.704 118.700 -0.064 0.000 3.322 125 N HA 0.146 4.886 4.740 -0.000 0.000 0.290 125 N C -1.179 174.392 175.510 0.102 0.000 1.297 125 N CA -0.230 52.824 53.050 0.007 0.000 1.167 125 N CB 0.374 38.850 38.487 -0.018 0.000 1.434 125 N HN 0.474 nan 8.380 nan 0.000 0.526 126 Y N 1.693 121.985 120.300 -0.014 0.000 2.512 126 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 126 Y C -2.442 173.506 175.900 0.080 0.000 0.990 126 Y CA -2.214 55.902 58.100 0.026 0.000 1.033 126 Y CB 2.088 40.559 38.460 0.019 0.000 1.259 126 Y HN 0.282 nan 8.280 nan 0.000 0.461 127 P HA 0.172 nan 4.420 nan 0.000 0.281 127 P C -1.444 175.832 177.300 -0.041 0.000 1.286 127 P CA 0.055 63.051 63.100 -0.173 0.000 0.772 127 P CB 1.023 32.580 31.700 -0.238 0.000 0.862 128 L N 4.224 125.510 121.223 0.103 0.000 2.409 128 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 128 L C 0.117 177.026 176.870 0.066 0.000 0.980 128 L CA -0.461 54.468 54.840 0.147 0.000 0.826 128 L CB 1.425 43.644 42.059 0.266 0.000 1.268 128 L HN 0.215 nan 8.230 nan 0.000 0.407 129 D N 1.437 121.863 120.400 0.043 0.000 2.368 129 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 129 D C 0.750 177.042 176.300 -0.014 0.000 1.169 129 D CA -0.165 53.841 54.000 0.010 0.000 0.906 129 D CB 0.750 41.556 40.800 0.010 0.000 1.187 129 D HN 0.466 nan 8.370 nan 0.000 0.435 130 D N 0.417 120.799 120.400 -0.031 0.000 2.154 130 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 130 D C 1.708 177.971 176.300 -0.063 0.000 1.003 130 D CA 1.599 55.564 54.000 -0.057 0.000 0.849 130 D CB -0.051 40.724 40.800 -0.043 0.000 0.942 130 D HN 0.448 nan 8.370 nan 0.000 0.446 131 Q N -0.376 119.403 119.800 -0.034 0.000 2.123 131 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 131 Q C 1.533 177.522 176.000 -0.017 0.000 0.966 131 Q CA 1.011 56.798 55.803 -0.027 0.000 0.845 131 Q CB 0.192 28.923 28.738 -0.013 0.000 0.907 131 Q HN 0.300 nan 8.270 nan 0.000 0.439 132 D N 0.017 120.419 120.400 0.002 0.000 2.123 132 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 132 D C 1.748 178.069 176.300 0.036 0.000 0.976 132 D CA 1.076 55.097 54.000 0.034 0.000 0.831 132 D CB -0.072 40.768 40.800 0.067 0.000 0.974 132 D HN 0.241 nan 8.370 nan 0.000 0.469 133 A N 1.528 124.334 122.820 -0.022 0.000 1.903 133 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 133 A C 2.341 179.786 177.584 -0.231 0.000 1.191 133 A CA 1.339 53.263 52.037 -0.188 0.000 0.638 133 A CB -0.858 17.905 19.000 -0.394 0.000 0.823 133 A HN 0.267 nan 8.150 nan 0.000 0.451 134 I N -0.624 119.854 120.570 -0.154 0.000 2.394 134 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 134 I C 2.877 178.982 176.117 -0.020 0.000 1.136 134 I CA 0.963 62.202 61.300 -0.101 0.000 1.425 134 I CB -0.713 37.243 38.000 -0.074 0.000 1.079 134 I HN 0.337 nan 8.210 nan 0.000 0.425 135 A N 1.141 123.963 122.820 0.004 0.000 1.902 135 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 135 A C 2.482 180.107 177.584 0.068 0.000 1.181 135 A CA 1.805 53.862 52.037 0.033 0.000 0.623 135 A CB -0.909 18.111 19.000 0.034 0.000 0.818 135 A HN 0.250 nan 8.150 nan 0.000 0.443 136 V N 0.544 120.528 119.914 0.118 0.000 2.379 136 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 136 V C 2.573 178.798 176.094 0.218 0.000 1.044 136 V CA 2.292 64.703 62.300 0.185 0.000 1.036 136 V CB -0.691 31.310 31.823 0.297 0.000 0.664 136 V HN 0.902 nan 8.190 nan 0.000 0.453 137 E N 1.564 121.916 120.200 0.254 0.000 2.204 137 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 137 E C 1.931 178.604 176.600 0.121 0.000 0.989 137 E CA 1.622 58.168 56.400 0.243 0.000 0.824 137 E CB -0.398 29.410 29.700 0.181 0.000 0.756 137 E HN 0.463 nan 8.360 nan 0.000 0.477 138 A N 1.430 124.298 122.820 0.080 0.000 1.877 138 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 138 A C 2.556 180.174 177.584 0.056 0.000 1.186 138 A CA 1.921 53.990 52.037 0.053 0.000 0.620 138 A CB -1.186 17.837 19.000 0.037 0.000 0.822 138 A HN 0.486 nan 8.150 nan 0.000 0.443 139 A N -1.159 121.701 122.820 0.066 0.000 2.076 139 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 139 A C 1.366 178.984 177.584 0.055 0.000 1.160 139 A CA 1.207 53.281 52.037 0.062 0.000 0.653 139 A CB -1.194 17.847 19.000 0.068 0.000 0.801 139 A HN 0.572 nan 8.150 nan 0.000 0.455 140 C N 2.621 121.957 119.300 0.059 0.000 2.896 140 C HA 0.279 4.739 4.460 -0.000 0.000 0.499 140 C C 0.736 175.745 174.990 0.032 0.000 1.022 140 C CA -0.488 58.554 59.018 0.040 0.000 1.127 140 C CB -2.392 25.377 27.740 0.048 0.000 1.452 140 C HN 0.503 nan 8.230 nan 0.000 0.580 141 T N 2.378 116.948 114.554 0.026 0.000 2.751 141 T HA 0.104 4.454 4.350 -0.000 0.000 0.279 141 T C 0.778 175.486 174.700 0.014 0.000 0.941 141 T CA 0.255 62.368 62.100 0.021 0.000 1.192 141 T CB -0.100 68.781 68.868 0.020 0.000 0.883 141 T HN 0.777 nan 8.240 nan 0.000 0.534 142 N N -0.942 117.767 118.700 0.016 0.000 2.825 142 N HA -0.195 4.545 4.740 -0.000 0.000 0.206 142 N C 0.126 175.643 175.510 0.011 0.000 1.057 142 N CA 1.506 54.563 53.050 0.012 0.000 1.343 142 N CB -1.474 37.017 38.487 0.007 0.000 0.942 142 N HN 0.714 nan 8.380 nan 0.000 0.562 143 V N -0.063 119.857 119.914 0.010 0.000 2.498 143 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 143 V C -1.898 174.206 176.094 0.017 0.000 1.048 143 V CA -1.626 60.678 62.300 0.006 0.000 0.967 143 V CB 0.836 32.657 31.823 -0.004 0.000 0.988 143 V HN 0.034 nan 8.190 nan 0.000 0.473 144 P HA 0.407 nan 4.420 nan 0.000 0.271 144 P C -0.546 176.770 177.300 0.027 0.000 1.216 144 P CA 0.124 63.241 63.100 0.028 0.000 0.776 144 P CB 1.261 32.972 31.700 0.020 0.000 0.881 145 A N 3.411 126.269 122.820 0.063 0.000 2.343 145 A HA 0.581 4.901 4.320 -0.000 0.000 0.316 145 A C -1.247 176.385 177.584 0.080 0.000 1.104 145 A CA -0.684 51.377 52.037 0.041 0.000 0.768 145 A CB 0.945 19.991 19.000 0.077 0.000 1.213 145 A HN 0.486 nan 8.150 nan 0.000 0.456 146 L N 2.272 123.471 121.223 -0.040 0.000 2.296 146 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 146 L C -1.476 175.330 176.870 -0.107 0.000 1.023 146 L CA -0.586 54.261 54.840 0.011 0.000 0.812 146 L CB 0.629 42.680 42.059 -0.012 0.000 1.223 146 L HN 0.561 nan 8.230 nan 0.000 0.421 147 F N 5.356 125.309 119.950 0.005 0.000 2.436 147 F HA 0.423 4.950 4.527 -0.000 0.000 0.340 147 F C 0.796 176.598 175.800 0.004 0.000 1.113 147 F CA -0.399 57.609 58.000 0.014 0.000 1.022 147 F CB 1.373 40.386 39.000 0.022 0.000 1.128 147 F HN 0.342 nan 8.300 nan 0.000 0.466 148 L N 1.466 122.761 121.223 0.119 0.000 2.817 148 L HA 0.250 4.590 4.340 -0.000 0.000 0.248 148 L C 0.060 176.979 176.870 0.081 0.000 1.133 148 L CA 0.327 55.204 54.840 0.062 0.000 0.935 148 L CB 0.348 42.408 42.059 0.001 0.000 1.266 148 L HN 0.483 nan 8.230 nan 0.000 0.535 149 D N 1.093 121.569 120.400 0.127 0.000 2.945 149 D HA 0.258 4.898 4.640 -0.000 0.000 0.366 149 D C -0.349 176.020 176.300 0.116 0.000 1.352 149 D CA 0.105 54.164 54.000 0.099 0.000 0.810 149 D CB 0.605 41.437 40.800 0.052 0.000 1.170 149 D HN -0.007 nan 8.370 nan 0.000 0.461 150 V N -2.733 117.256 119.914 0.125 0.000 3.181 150 V HA 0.734 4.853 4.120 -0.000 0.000 0.314 150 V C 0.371 176.499 176.094 0.058 0.000 1.173 150 V CA -0.881 61.468 62.300 0.080 0.000 1.052 150 V CB 1.362 33.216 31.823 0.052 0.000 1.123 150 V HN 0.013 nan 8.190 nan 0.000 0.454 151 S N 0.094 115.811 115.700 0.030 0.000 2.617 151 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 151 S C 0.880 175.516 174.600 0.061 0.000 1.292 151 S CA 0.334 58.564 58.200 0.049 0.000 1.010 151 S CB 0.884 64.099 63.200 0.024 0.000 0.944 151 S HN 1.063 nan 8.310 nan 0.000 0.536 152 D N 2.362 122.826 120.400 0.106 0.000 2.218 152 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 152 D C 1.460 177.783 176.300 0.039 0.000 0.976 152 D CA 1.308 55.352 54.000 0.073 0.000 0.853 152 D CB -0.344 40.506 40.800 0.083 0.000 0.939 152 D HN 0.663 nan 8.370 nan 0.000 0.481 153 Q N -0.243 119.580 119.800 0.037 0.000 2.245 153 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 153 Q C 0.267 176.262 176.000 -0.009 0.000 0.955 153 Q CA 0.697 56.508 55.803 0.014 0.000 0.870 153 Q CB 0.016 28.764 28.738 0.015 0.000 0.945 153 Q HN 0.152 nan 8.270 nan 0.000 0.461 154 T N 4.122 118.664 114.554 -0.020 0.000 2.793 154 T HA 0.034 4.384 4.350 -0.000 0.000 0.289 154 T C -2.102 172.557 174.700 -0.068 0.000 0.956 154 T CA -0.743 61.322 62.100 -0.059 0.000 1.177 154 T CB 0.694 69.508 68.868 -0.090 0.000 0.897 154 T HN 0.127 nan 8.240 nan 0.000 0.533 155 P HA 0.199 nan 4.420 nan 0.000 0.226 155 P C -0.031 177.226 177.300 -0.071 0.000 1.758 155 P CA -0.001 63.067 63.100 -0.055 0.000 0.896 155 P CB -0.587 31.087 31.700 -0.043 0.000 1.784 156 I N -2.245 118.265 120.570 -0.100 0.000 3.730 156 I HA 0.477 4.647 4.170 -0.000 0.000 0.273 156 I C -0.476 175.627 176.117 -0.022 0.000 1.166 156 I CA -1.614 59.632 61.300 -0.089 0.000 1.156 156 I CB 1.239 39.108 38.000 -0.218 0.000 1.385 156 I HN -0.161 nan 8.210 nan 0.000 0.486 157 N N 1.475 120.199 118.700 0.040 0.000 2.473 157 N HA 0.510 5.250 4.740 -0.000 0.000 0.291 157 N C -1.041 174.553 175.510 0.140 0.000 1.083 157 N CA -0.414 52.682 53.050 0.077 0.000 0.951 157 N CB 1.701 40.234 38.487 0.076 0.000 1.164 157 N HN 0.793 nan 8.380 nan 0.000 0.480 158 S N 0.694 116.451 115.700 0.095 0.000 2.565 158 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 158 S C -1.153 173.472 174.600 0.043 0.000 1.144 158 S CA -1.041 57.224 58.200 0.109 0.000 0.849 158 S CB 1.202 64.467 63.200 0.108 0.000 1.103 158 S HN 0.457 nan 8.310 nan 0.000 0.455 159 I N 2.769 123.348 120.570 0.015 0.000 2.433 159 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 159 I C -0.445 175.627 176.117 -0.076 0.000 1.001 159 I CA -0.810 60.459 61.300 -0.052 0.000 1.119 159 I CB 1.230 39.169 38.000 -0.102 0.000 1.289 159 I HN 0.887 nan 8.210 nan 0.000 0.438 160 I N 1.264 121.782 120.570 -0.086 0.000 2.769 160 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 160 I C -0.859 175.201 176.117 -0.095 0.000 1.128 160 I CA -0.886 60.377 61.300 -0.063 0.000 1.031 160 I CB 2.201 40.256 38.000 0.091 0.000 1.235 160 I HN 0.180 nan 8.210 nan 0.000 0.423 161 F N 1.891 121.903 119.950 0.104 0.000 2.563 161 F HA 0.081 4.608 4.527 -0.000 0.000 0.363 161 F C 1.562 177.413 175.800 0.085 0.000 1.123 161 F CA 0.198 58.247 58.000 0.081 0.000 1.307 161 F CB 0.832 39.887 39.000 0.092 0.000 1.115 161 F HN 0.597 nan 8.300 nan 0.000 0.592 162 S N 3.745 119.579 115.700 0.223 0.000 2.519 162 S HA -0.057 4.413 4.470 -0.000 0.000 0.320 162 S C 1.411 176.060 174.600 0.080 0.000 1.179 162 S CA -0.646 57.585 58.200 0.053 0.000 1.173 162 S CB -0.517 62.697 63.200 0.024 0.000 1.224 162 S HN 0.722 nan 8.310 nan 0.000 0.542 163 H N 2.726 121.895 119.070 0.166 0.000 2.495 163 H HA 0.016 4.572 4.556 -0.000 0.000 0.287 163 H C 1.583 176.989 175.328 0.130 0.000 1.033 163 H CA 1.163 57.299 56.048 0.147 0.000 1.307 163 H CB -0.106 29.687 29.762 0.050 0.000 1.401 163 H HN 0.689 nan 8.280 nan 0.000 0.555 164 E N 1.171 121.232 120.200 -0.231 0.000 2.023 164 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 164 E C 1.850 178.510 176.600 0.099 0.000 1.003 164 E CA 1.591 58.033 56.400 0.070 0.000 0.809 164 E CB 0.114 29.812 29.700 -0.004 0.000 0.755 164 E HN 0.392 nan 8.360 nan 0.000 0.449 165 D N -0.624 119.786 120.400 0.016 0.000 2.104 165 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 165 D C 1.894 178.198 176.300 0.008 0.000 0.994 165 D CA 1.345 55.333 54.000 -0.021 0.000 0.830 165 D CB -0.673 40.119 40.800 -0.013 0.000 0.959 165 D HN 0.363 nan 8.370 nan 0.000 0.452 166 G N 0.596 109.459 108.800 0.105 0.000 2.476 166 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 166 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 166 G C 1.743 176.808 174.900 0.276 0.000 1.164 166 G CA 2.342 47.555 45.100 0.188 0.000 0.768 166 G HN 0.430 nan 8.290 nan 0.000 0.560 167 T N -1.579 113.138 114.554 0.271 0.000 2.896 167 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 167 T C 2.214 177.035 174.700 0.201 0.000 1.050 167 T CA 1.008 63.317 62.100 0.348 0.000 1.140 167 T CB -0.155 68.866 68.868 0.256 0.000 0.877 167 T HN 0.263 nan 8.240 nan 0.000 0.457 168 R N 0.283 120.682 120.500 -0.168 0.000 2.094 168 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 168 R C 2.290 178.484 176.300 -0.176 0.000 1.137 168 R CA 1.358 57.107 56.100 -0.586 0.000 0.943 168 R CB -0.517 29.274 30.300 -0.849 0.000 0.850 168 R HN 0.281 nan 8.270 nan 0.000 0.433 169 L N -0.252 120.924 121.223 -0.079 0.000 2.012 169 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 169 L C 2.516 179.415 176.870 0.048 0.000 1.073 169 L CA 2.266 57.091 54.840 -0.024 0.000 0.748 169 L CB -1.855 40.174 42.059 -0.050 0.000 0.891 169 L HN 0.416 nan 8.230 nan 0.000 0.431 170 G N -1.090 107.783 108.800 0.121 0.000 2.418 170 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 170 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 170 G C 1.735 176.724 174.900 0.148 0.000 1.158 170 G CA 1.049 46.249 45.100 0.167 0.000 0.771 170 G HN 0.278 nan 8.290 nan 0.000 0.545 171 V N 0.734 120.745 119.914 0.161 0.000 2.255 171 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 171 V C 2.581 178.742 176.094 0.112 0.000 1.038 171 V CA 2.067 64.448 62.300 0.136 0.000 1.008 171 V CB -0.672 31.282 31.823 0.218 0.000 0.645 171 V HN 0.436 nan 8.190 nan 0.000 0.449 172 E N -0.797 119.455 120.200 0.085 0.000 2.267 172 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 172 E C 2.012 178.680 176.600 0.113 0.000 0.998 172 E CA 1.407 57.853 56.400 0.076 0.000 0.830 172 E CB -0.159 29.558 29.700 0.030 0.000 0.751 172 E HN 0.710 nan 8.360 nan 0.000 0.491 173 H N 0.793 119.877 119.070 0.023 0.000 2.260 173 H HA 0.016 4.571 4.556 -0.000 0.000 0.304 173 H C 2.023 177.383 175.328 0.053 0.000 1.059 173 H CA 1.378 57.443 56.048 0.028 0.000 1.305 173 H CB -0.334 29.439 29.762 0.018 0.000 1.388 173 H HN -0.013 nan 8.280 nan 0.000 0.496 174 L N -0.339 120.944 121.223 0.099 0.000 2.034 174 L HA -0.271 4.069 4.340 -0.000 0.000 0.217 174 L C 2.576 179.508 176.870 0.104 0.000 1.077 174 L CA 1.587 56.457 54.840 0.049 0.000 0.769 174 L CB -0.732 41.301 42.059 -0.044 0.000 0.890 174 L HN 0.234 nan 8.230 nan 0.000 0.435 175 V N -0.175 119.782 119.914 0.072 0.000 2.295 175 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 175 V C 2.719 178.831 176.094 0.029 0.000 1.049 175 V CA 1.879 64.217 62.300 0.063 0.000 1.024 175 V CB -0.720 31.143 31.823 0.068 0.000 0.648 175 V HN 0.513 nan 8.190 nan 0.000 0.447 176 A N -0.498 122.328 122.820 0.011 0.000 1.933 176 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 176 A C 2.092 179.644 177.584 -0.054 0.000 1.175 176 A CA 1.432 53.458 52.037 -0.017 0.000 0.628 176 A CB -0.523 18.469 19.000 -0.013 0.000 0.814 176 A HN 0.397 nan 8.150 nan 0.000 0.444 177 L N -1.494 119.678 121.223 -0.085 0.000 2.265 177 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 177 L C 1.953 178.752 176.870 -0.118 0.000 1.117 177 L CA 2.044 56.823 54.840 -0.102 0.000 0.782 177 L CB -1.302 40.718 42.059 -0.064 0.000 0.914 177 L HN 0.740 nan 8.230 nan 0.000 0.441 178 G N -2.709 106.042 108.800 -0.082 0.000 2.211 178 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 178 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 178 G C 0.458 175.283 174.900 -0.126 0.000 0.997 178 G CA -0.247 44.784 45.100 -0.114 0.000 0.652 178 G HN 0.418 nan 8.290 nan 0.000 0.500 179 H N 0.463 119.510 119.070 -0.039 0.000 2.871 179 H HA 0.324 4.880 4.556 -0.000 0.000 0.355 179 H C 1.193 176.508 175.328 -0.021 0.000 1.092 179 H CA 1.199 57.228 56.048 -0.032 0.000 1.420 179 H CB 1.104 30.843 29.762 -0.039 0.000 1.400 179 H HN 0.489 nan 8.280 nan 0.000 0.604 180 Q N 0.369 120.230 119.800 0.101 0.000 2.427 180 Q HA 0.042 4.382 4.340 -0.000 0.000 0.249 180 Q C -0.189 175.838 176.000 0.046 0.000 0.783 180 Q CA -0.099 55.738 55.803 0.057 0.000 0.978 180 Q CB 1.019 29.774 28.738 0.029 0.000 1.273 180 Q HN 0.540 nan 8.270 nan 0.000 0.524 181 Q N 1.439 121.269 119.800 0.051 0.000 2.369 181 Q HA 0.328 4.668 4.340 -0.000 0.000 0.247 181 Q C -0.667 175.344 176.000 0.018 0.000 1.083 181 Q CA 0.562 56.382 55.803 0.029 0.000 0.905 181 Q CB 0.606 29.359 28.738 0.025 0.000 1.305 181 Q HN 0.307 nan 8.270 nan 0.000 0.465 182 I N 1.036 121.594 120.570 -0.019 0.000 2.569 182 I HA 0.624 4.794 4.170 -0.000 0.000 0.296 182 I C -0.388 175.669 176.117 -0.101 0.000 1.028 182 I CA -0.968 60.284 61.300 -0.080 0.000 1.082 182 I CB 2.118 40.058 38.000 -0.100 0.000 1.264 182 I HN 0.439 nan 8.210 nan 0.000 0.429 183 A N 6.540 129.273 122.820 -0.144 0.000 2.356 183 A HA 0.918 5.237 4.320 -0.000 0.000 0.323 183 A C -1.081 176.357 177.584 -0.243 0.000 1.119 183 A CA -0.563 51.386 52.037 -0.147 0.000 0.790 183 A CB 1.192 20.126 19.000 -0.110 0.000 1.273 183 A HN 0.642 nan 8.150 nan 0.000 0.452 184 L N 1.490 122.577 121.223 -0.226 0.000 2.322 184 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 184 L C -0.965 175.800 176.870 -0.173 0.000 1.014 184 L CA -0.786 53.856 54.840 -0.330 0.000 0.815 184 L CB 1.745 43.656 42.059 -0.248 0.000 1.247 184 L HN 0.563 nan 8.230 nan 0.000 0.421 185 L N 3.712 124.831 121.223 -0.174 0.000 2.337 185 L HA 0.677 5.016 4.340 -0.000 0.000 0.269 185 L C 0.205 177.146 176.870 0.118 0.000 1.018 185 L CA -0.452 54.370 54.840 -0.030 0.000 0.876 185 L CB 0.665 42.701 42.059 -0.039 0.000 1.236 185 L HN 0.676 nan 8.230 nan 0.000 0.436 186 A N 3.087 125.978 122.820 0.119 0.000 2.313 186 A HA 0.691 5.011 4.320 -0.000 0.000 0.261 186 A C 0.801 178.290 177.584 -0.158 0.000 1.090 186 A CA 0.158 52.250 52.037 0.091 0.000 0.807 186 A CB -0.025 18.992 19.000 0.027 0.000 1.055 186 A HN 0.860 nan 8.150 nan 0.000 0.492 187 G N -0.319 108.240 108.800 -0.401 0.000 2.611 187 G HA2 0.483 4.443 3.960 -0.000 0.000 0.273 187 G HA3 0.483 4.443 3.960 -0.000 0.000 0.273 187 G C -2.514 171.958 174.900 -0.714 0.000 1.305 187 G CA -1.083 43.410 45.100 -1.012 0.000 1.010 187 G HN 0.606 nan 8.290 nan 0.000 0.509 188 P HA 0.087 nan 4.420 nan 0.000 0.271 188 P C 0.662 177.802 177.300 -0.268 0.000 1.226 188 P CA -0.467 62.378 63.100 -0.425 0.000 0.765 188 P CB 1.357 32.843 31.700 -0.358 0.000 0.835 189 L N 3.712 124.834 121.223 -0.169 0.000 2.261 189 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 189 L C 2.570 179.397 176.870 -0.071 0.000 1.114 189 L CA 2.092 56.867 54.840 -0.107 0.000 0.777 189 L CB -1.580 40.434 42.059 -0.074 0.000 0.910 189 L HN 0.441 nan 8.230 nan 0.000 0.440 190 S N -2.417 113.246 115.700 -0.063 0.000 2.419 190 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 190 S C 1.334 175.919 174.600 -0.024 0.000 1.016 190 S CA 0.685 58.864 58.200 -0.034 0.000 0.974 190 S CB -0.520 62.666 63.200 -0.022 0.000 0.786 190 S HN 0.431 nan 8.310 nan 0.000 0.492 191 S N 0.062 115.761 115.700 -0.001 0.000 2.565 191 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 191 S C 1.131 175.747 174.600 0.026 0.000 1.309 191 S CA -0.598 57.638 58.200 0.060 0.000 1.043 191 S CB 1.299 64.660 63.200 0.269 0.000 0.939 191 S HN 0.178 nan 8.310 nan 0.000 0.504 192 V N 4.697 124.621 119.914 0.018 0.000 2.270 192 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 192 V C 2.777 178.862 176.094 -0.016 0.000 1.043 192 V CA 2.266 64.562 62.300 -0.007 0.000 1.014 192 V CB -1.215 30.610 31.823 0.004 0.000 0.645 192 V HN 0.976 nan 8.190 nan 0.000 0.447 193 S N -0.511 115.216 115.700 0.045 0.000 2.400 193 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 193 S C 2.133 176.759 174.600 0.044 0.000 1.025 193 S CA 1.505 59.733 58.200 0.047 0.000 0.993 193 S CB -0.388 62.887 63.200 0.125 0.000 0.808 193 S HN 0.618 nan 8.310 nan 0.000 0.478 194 A N 1.755 124.672 122.820 0.161 0.000 1.883 194 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 194 A C 2.247 179.731 177.584 -0.167 0.000 1.186 194 A CA 1.543 53.580 52.037 -0.000 0.000 0.624 194 A CB -0.592 18.314 19.000 -0.157 0.000 0.822 194 A HN 0.584 nan 8.150 nan 0.000 0.444 195 R N -0.704 119.715 120.500 -0.135 0.000 2.075 195 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 195 R C 2.121 178.288 176.300 -0.221 0.000 1.126 195 R CA 1.338 57.351 56.100 -0.145 0.000 0.963 195 R CB -0.520 29.721 30.300 -0.098 0.000 0.858 195 R HN 0.535 nan 8.270 nan 0.000 0.435 196 L N 0.209 121.242 121.223 -0.316 0.000 2.046 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 196 L C 2.566 179.108 176.870 -0.546 0.000 1.077 196 L CA 1.485 55.975 54.840 -0.585 0.000 0.747 196 L CB -0.438 41.011 42.059 -1.016 0.000 0.896 196 L HN 0.132 nan 8.230 nan 0.000 0.432 197 R N -0.106 120.069 120.500 -0.541 0.000 2.081 197 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 197 R C 2.336 178.007 176.300 -1.048 0.000 1.131 197 R CA 1.158 56.769 56.100 -0.815 0.000 0.960 197 R CB -0.444 29.243 30.300 -1.022 0.000 0.856 197 R HN 0.321 nan 8.270 nan 0.000 0.436 198 L N 0.482 121.313 121.223 -0.654 0.000 1.994 198 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 198 L C 2.518 179.354 176.870 -0.056 0.000 1.071 198 L CA 1.504 56.187 54.840 -0.263 0.000 0.745 198 L CB -0.524 41.499 42.059 -0.060 0.000 0.892 198 L HN 0.256 nan 8.230 nan 0.000 0.431 199 A N -0.050 122.744 122.820 -0.042 0.000 1.903 199 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 199 A C 2.273 179.911 177.584 0.090 0.000 1.191 199 A CA 2.092 54.168 52.037 0.065 0.000 0.638 199 A CB -1.571 17.420 19.000 -0.016 0.000 0.823 199 A HN 0.565 nan 8.150 nan 0.000 0.451 200 G N -1.498 107.312 108.800 0.017 0.000 2.459 200 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 200 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 200 G C 1.371 176.434 174.900 0.272 0.000 1.183 200 G CA 1.024 46.216 45.100 0.153 0.000 0.776 200 G HN 0.569 nan 8.290 nan 0.000 0.552 201 W N 0.861 122.242 121.300 0.136 0.000 2.302 201 W HA -0.108 4.551 4.660 -0.000 0.000 0.320 201 W C 2.457 179.010 176.519 0.058 0.000 1.241 201 W CA 1.236 58.625 57.345 0.073 0.000 1.264 201 W CB -1.507 27.904 29.460 -0.082 0.000 1.154 201 W HN 0.473 nan 8.180 nan 0.000 0.483 202 H N -0.379 118.867 119.070 0.294 0.000 2.265 202 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 202 H C 2.326 177.692 175.328 0.064 0.000 1.084 202 H CA 2.549 58.685 56.048 0.147 0.000 1.261 202 H CB -0.327 29.490 29.762 0.090 0.000 1.360 202 H HN -0.029 nan 8.280 nan 0.000 0.487 203 K N 0.434 120.902 120.400 0.114 0.000 2.052 203 K HA -0.263 4.057 4.320 -0.000 0.000 0.215 203 K C 1.650 178.143 176.600 -0.180 0.000 1.053 203 K CA 2.153 58.359 56.287 -0.136 0.000 0.934 203 K CB -0.310 31.960 32.500 -0.383 0.000 0.717 203 K HN 0.389 nan 8.250 nan 0.000 0.450 204 Y N 0.636 121.029 120.300 0.155 0.000 2.395 204 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 204 Y C 2.111 178.083 175.900 0.120 0.000 1.123 204 Y CA 0.406 58.584 58.100 0.131 0.000 1.227 204 Y CB 0.078 38.625 38.460 0.145 0.000 1.012 204 Y HN 0.014 nan 8.280 nan 0.000 0.552 205 L N -0.849 120.521 121.223 0.245 0.000 2.005 205 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 205 L C 2.359 179.306 176.870 0.128 0.000 1.072 205 L CA 1.688 56.629 54.840 0.168 0.000 0.744 205 L CB -0.956 41.191 42.059 0.147 0.000 0.895 205 L HN 0.151 nan 8.230 nan 0.000 0.433 206 T N -0.793 113.831 114.554 0.118 0.000 2.665 206 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 206 T C 1.973 176.708 174.700 0.059 0.000 1.035 206 T CA 1.532 63.677 62.100 0.074 0.000 1.151 206 T CB -0.298 68.600 68.868 0.049 0.000 0.862 206 T HN 0.221 nan 8.240 nan 0.000 0.438 207 R N 0.920 121.454 120.500 0.058 0.000 2.293 207 R HA 0.022 4.362 4.340 -0.000 0.000 0.219 207 R C 1.061 177.416 176.300 0.092 0.000 1.091 207 R CA 1.070 57.211 56.100 0.068 0.000 1.004 207 R CB -0.119 30.229 30.300 0.080 0.000 0.865 207 R HN 0.363 nan 8.270 nan 0.000 0.469 208 N N 0.036 118.797 118.700 0.102 0.000 2.238 208 N HA 0.030 4.770 4.740 -0.000 0.000 0.222 208 N C -0.890 174.660 175.510 0.066 0.000 1.133 208 N CA -0.199 52.905 53.050 0.089 0.000 0.854 208 N CB 0.829 39.379 38.487 0.104 0.000 1.041 208 N HN 0.027 nan 8.380 nan 0.000 0.510 209 Q N 0.248 120.083 119.800 0.058 0.000 2.435 209 Q HA -0.167 4.173 4.340 -0.000 0.000 0.312 209 Q C -1.160 174.869 176.000 0.048 0.000 1.333 209 Q CA 0.826 56.657 55.803 0.046 0.000 0.883 209 Q CB -1.309 27.450 28.738 0.035 0.000 1.170 209 Q HN 0.483 nan 8.270 nan 0.000 0.443 210 I N 0.182 120.788 120.570 0.060 0.000 2.545 210 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 210 I C 0.113 176.270 176.117 0.067 0.000 1.040 210 I CA -0.881 60.453 61.300 0.057 0.000 1.068 210 I CB 2.100 40.135 38.000 0.058 0.000 1.251 210 I HN 0.059 nan 8.210 nan 0.000 0.424 211 Q N 6.256 126.090 119.800 0.055 0.000 2.331 211 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 211 Q C -2.418 173.611 176.000 0.049 0.000 1.006 211 Q CA -1.878 53.965 55.803 0.067 0.000 0.818 211 Q CB 2.135 30.904 28.738 0.053 0.000 1.276 211 Q HN 0.329 nan 8.270 nan 0.000 0.450 212 P HA -0.029 nan 4.420 nan 0.000 0.267 212 P C 0.547 177.855 177.300 0.012 0.000 1.205 212 P CA 0.269 63.374 63.100 0.009 0.000 0.765 212 P CB 0.653 32.346 31.700 -0.012 0.000 0.828 213 I N 0.562 121.128 120.570 -0.006 0.000 2.252 213 I HA -0.001 4.169 4.170 -0.000 0.000 0.245 213 I C 0.951 177.064 176.117 -0.008 0.000 1.102 213 I CA 0.812 62.110 61.300 -0.004 0.000 1.385 213 I CB -0.581 37.413 38.000 -0.009 0.000 1.064 213 I HN 0.198 nan 8.210 nan 0.000 0.414 214 A N 0.833 123.640 122.820 -0.022 0.000 2.387 214 A HA 0.746 5.066 4.320 -0.000 0.000 0.303 214 A C -0.630 176.941 177.584 -0.022 0.000 1.145 214 A CA -0.412 51.612 52.037 -0.022 0.000 0.801 214 A CB 1.571 20.550 19.000 -0.036 0.000 1.342 214 A HN 0.398 nan 8.150 nan 0.000 0.440 215 E N 0.466 120.659 120.200 -0.011 0.000 2.349 215 E HA 0.425 4.775 4.350 -0.000 0.000 0.290 215 E C -1.062 175.535 176.600 -0.004 0.000 0.901 215 E CA -0.609 55.791 56.400 -0.001 0.000 0.800 215 E CB 0.926 30.659 29.700 0.054 0.000 1.303 215 E HN 0.802 nan 8.360 nan 0.000 0.397 216 R N 2.899 123.387 120.500 -0.019 0.000 2.869 216 R HA 0.546 4.886 4.340 -0.000 0.000 0.263 216 R C -0.887 175.393 176.300 -0.034 0.000 1.066 216 R CA -1.012 55.072 56.100 -0.026 0.000 0.960 216 R CB 1.395 31.671 30.300 -0.039 0.000 1.221 216 R HN 0.491 nan 8.270 nan 0.000 0.474 217 E N -0.160 120.009 120.200 -0.052 0.000 2.212 217 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 217 E C -0.855 175.686 176.600 -0.100 0.000 0.902 217 E CA -0.792 55.558 56.400 -0.084 0.000 0.779 217 E CB 1.983 31.632 29.700 -0.084 0.000 1.172 217 E HN 0.723 nan 8.360 nan 0.000 0.409 218 G N 1.605 110.315 108.800 -0.150 0.000 3.107 218 G HA2 0.270 4.230 3.960 -0.000 0.000 0.232 218 G HA3 0.270 4.230 3.960 -0.000 0.000 0.232 218 G C -0.549 174.228 174.900 -0.205 0.000 1.339 218 G CA -0.361 44.658 45.100 -0.135 0.000 1.033 218 G HN 0.679 nan 8.290 nan 0.000 0.567 219 D N -3.292 117.023 120.400 -0.141 0.000 2.535 219 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 219 D C 0.466 176.768 176.300 0.004 0.000 1.238 219 D CA -0.733 53.181 54.000 -0.144 0.000 0.824 219 D CB -0.289 40.502 40.800 -0.016 0.000 1.045 219 D HN 0.705 nan 8.370 nan 0.000 0.500 220 W N -0.052 121.274 121.300 0.042 0.000 0.689 220 W HA -0.295 4.365 4.660 -0.000 0.000 0.221 220 W C 0.564 177.119 176.519 0.059 0.000 0.935 220 W CA 0.439 57.817 57.345 0.055 0.000 0.344 220 W CB -1.628 27.863 29.460 0.052 0.000 1.932 220 W HN 0.175 nan 8.180 nan 0.000 1.135 221 S N 1.436 117.287 115.700 0.251 0.000 2.564 221 S HA 0.595 5.065 4.470 -0.000 0.000 0.278 221 S C 1.126 175.807 174.600 0.135 0.000 1.333 221 S CA 0.129 58.431 58.200 0.171 0.000 1.048 221 S CB 1.807 65.082 63.200 0.126 0.000 0.900 221 S HN 0.713 nan 8.310 nan 0.000 0.505 222 A N 3.796 126.683 122.820 0.112 0.000 1.948 222 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 222 A C 2.086 179.727 177.584 0.095 0.000 1.177 222 A CA 2.096 54.181 52.037 0.080 0.000 0.636 222 A CB -0.916 18.108 19.000 0.040 0.000 0.815 222 A HN 0.957 nan 8.150 nan 0.000 0.449 223 M N 0.951 120.608 119.600 0.096 0.000 2.086 223 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 223 M C 2.390 178.787 176.300 0.163 0.000 1.067 223 M CA 2.411 57.791 55.300 0.134 0.000 1.116 223 M CB -0.743 31.917 32.600 0.100 0.000 1.348 223 M HN 0.590 nan 8.290 nan 0.000 0.407 224 S N -0.565 115.197 115.700 0.102 0.000 2.351 224 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 224 S C 2.268 176.900 174.600 0.053 0.000 1.035 224 S CA 1.555 59.791 58.200 0.060 0.000 1.031 224 S CB -2.020 61.197 63.200 0.028 0.000 0.928 224 S HN 0.587 nan 8.310 nan 0.000 0.433 225 G N 0.601 109.442 108.800 0.069 0.000 2.517 225 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.222 225 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.222 225 G C 1.193 176.141 174.900 0.080 0.000 1.109 225 G CA 1.115 46.252 45.100 0.060 0.000 0.746 225 G HN 0.594 nan 8.290 nan 0.000 0.576 226 F N 0.902 120.840 119.950 -0.019 0.000 2.118 226 F HA 0.093 4.620 4.527 -0.000 0.000 0.293 226 F C 2.890 178.678 175.800 -0.020 0.000 1.102 226 F CA 1.593 59.578 58.000 -0.024 0.000 1.247 226 F CB -0.433 38.552 39.000 -0.025 0.000 1.017 226 F HN 0.195 nan 8.300 nan 0.000 0.475 227 Q N -0.094 119.584 119.800 -0.204 0.000 2.112 227 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 227 Q C 2.163 178.019 176.000 -0.240 0.000 0.987 227 Q CA 1.868 57.503 55.803 -0.280 0.000 0.858 227 Q CB -0.336 28.364 28.738 -0.063 0.000 0.905 227 Q HN 0.453 nan 8.270 nan 0.000 0.420 228 Q N -0.487 119.228 119.800 -0.141 0.000 2.172 228 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 228 Q C 1.845 177.768 176.000 -0.128 0.000 0.964 228 Q CA 1.296 57.033 55.803 -0.110 0.000 0.855 228 Q CB -0.080 28.618 28.738 -0.067 0.000 0.918 228 Q HN 0.355 nan 8.270 nan 0.000 0.444 229 T N 0.533 114.999 114.554 -0.147 0.000 3.113 229 T HA 0.074 4.424 4.350 -0.000 0.000 0.256 229 T C 1.608 176.199 174.700 -0.181 0.000 1.131 229 T CA 0.346 62.368 62.100 -0.130 0.000 1.074 229 T CB 0.148 68.969 68.868 -0.078 0.000 0.944 229 T HN 0.072 nan 8.240 nan 0.000 0.516 230 M N 0.813 120.236 119.600 -0.296 0.000 2.276 230 M HA 0.144 4.624 4.480 -0.000 0.000 0.262 230 M C 2.325 178.515 176.300 -0.183 0.000 1.098 230 M CA 1.061 56.186 55.300 -0.292 0.000 1.167 230 M CB -1.128 31.176 32.600 -0.493 0.000 1.337 230 M HN 0.197 nan 8.290 nan 0.000 0.446 231 Q N -0.099 119.598 119.800 -0.172 0.000 2.197 231 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 231 Q C 2.035 177.983 176.000 -0.086 0.000 0.993 231 Q CA 1.906 57.642 55.803 -0.110 0.000 0.883 231 Q CB -0.208 28.473 28.738 -0.094 0.000 0.916 231 Q HN 0.487 nan 8.270 nan 0.000 0.418 232 M N 0.266 119.812 119.600 -0.090 0.000 2.111 232 M HA -0.173 4.307 4.480 -0.000 0.000 0.257 232 M C 2.048 178.310 176.300 -0.063 0.000 1.096 232 M CA 1.397 56.655 55.300 -0.069 0.000 1.117 232 M CB -0.242 32.316 32.600 -0.069 0.000 1.265 232 M HN 0.214 nan 8.290 nan 0.000 0.427 233 L N 1.012 122.194 121.223 -0.068 0.000 2.123 233 L HA -0.339 4.001 4.340 -0.000 0.000 0.217 233 L C 2.083 178.924 176.870 -0.047 0.000 1.081 233 L CA 1.405 56.213 54.840 -0.053 0.000 0.772 233 L CB -1.170 40.856 42.059 -0.054 0.000 0.890 233 L HN 0.497 nan 8.230 nan 0.000 0.437 234 N N -0.098 118.567 118.700 -0.058 0.000 2.216 234 N HA -0.143 4.596 4.740 -0.000 0.000 0.183 234 N C 1.681 177.169 175.510 -0.037 0.000 1.017 234 N CA 0.991 54.013 53.050 -0.048 0.000 0.861 234 N CB -0.084 38.368 38.487 -0.057 0.000 0.986 234 N HN 0.389 nan 8.380 nan 0.000 0.428 235 E N -0.678 119.499 120.200 -0.039 0.000 2.265 235 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 235 E C 1.004 177.589 176.600 -0.025 0.000 0.996 235 E CA 0.803 57.185 56.400 -0.031 0.000 0.832 235 E CB -0.041 29.640 29.700 -0.031 0.000 0.756 235 E HN 0.489 nan 8.360 nan 0.000 0.491 236 G N 0.762 109.547 108.800 -0.026 0.000 2.218 236 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 236 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 236 G C 0.332 175.221 174.900 -0.020 0.000 0.994 236 G CA -0.134 44.953 45.100 -0.021 0.000 0.637 236 G HN 0.187 nan 8.290 nan 0.000 0.505 237 I N 2.263 122.819 120.570 -0.023 0.000 2.680 237 I HA 0.308 4.477 4.170 -0.000 0.000 0.286 237 I C 0.805 176.907 176.117 -0.025 0.000 1.144 237 I CA 0.259 61.545 61.300 -0.022 0.000 1.370 237 I CB 0.698 38.683 38.000 -0.025 0.000 1.420 237 I HN 0.255 nan 8.210 nan 0.000 0.540 238 V N 6.433 126.336 119.914 -0.018 0.000 2.357 238 V HA 0.558 4.678 4.120 -0.000 0.000 0.281 238 V C -2.289 173.799 176.094 -0.010 0.000 1.015 238 V CA -1.639 60.651 62.300 -0.017 0.000 0.827 238 V CB 0.970 32.785 31.823 -0.013 0.000 1.018 238 V HN 0.472 nan 8.190 nan 0.000 0.432 239 P HA 0.315 nan 4.420 nan 0.000 0.276 239 P C 0.908 178.217 177.300 0.016 0.000 1.252 239 P CA 0.200 63.295 63.100 -0.009 0.000 0.802 239 P CB 1.591 33.266 31.700 -0.041 0.000 1.035 240 T N -2.557 112.037 114.554 0.066 0.000 3.067 240 T HA 0.387 4.737 4.350 -0.000 0.000 0.257 240 T C 0.669 175.452 174.700 0.138 0.000 1.105 240 T CA 0.438 62.630 62.100 0.152 0.000 1.104 240 T CB -0.198 68.797 68.868 0.211 0.000 0.925 240 T HN 0.658 nan 8.240 nan 0.000 0.498 241 A N 0.450 123.226 122.820 -0.073 0.000 2.594 241 A HA 0.825 5.145 4.320 -0.000 0.000 0.291 241 A C -1.254 176.194 177.584 -0.226 0.000 1.105 241 A CA -1.169 50.670 52.037 -0.330 0.000 0.694 241 A CB 1.507 19.979 19.000 -0.880 0.000 1.291 241 A HN 0.364 nan 8.150 nan 0.000 0.410 242 M N 1.062 120.525 119.600 -0.229 0.000 2.446 242 M HA 0.443 4.922 4.480 -0.000 0.000 0.294 242 M C -1.480 174.649 176.300 -0.284 0.000 1.158 242 M CA -0.152 55.012 55.300 -0.227 0.000 0.899 242 M CB 2.181 34.687 32.600 -0.157 0.000 1.687 242 M HN 0.510 nan 8.290 nan 0.000 0.455 243 L N 3.598 124.544 121.223 -0.461 0.000 2.262 243 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 243 L C -0.774 175.720 176.870 -0.627 0.000 1.035 243 L CA -0.888 53.543 54.840 -0.683 0.000 0.820 243 L CB 1.130 42.351 42.059 -1.397 0.000 1.204 243 L HN 0.432 nan 8.230 nan 0.000 0.424 244 V N 1.659 121.484 119.914 -0.149 0.000 2.732 244 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 244 V C 0.840 177.207 176.094 0.454 0.000 1.053 244 V CA -0.460 61.901 62.300 0.102 0.000 0.957 244 V CB 1.652 33.536 31.823 0.103 0.000 1.018 244 V HN 0.852 nan 8.190 nan 0.000 0.452 245 A N 2.614 125.726 122.820 0.486 0.000 2.275 245 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 245 A C 0.650 178.537 177.584 0.505 0.000 1.201 245 A CA 0.603 52.912 52.037 0.454 0.000 0.843 245 A CB -0.538 18.608 19.000 0.244 0.000 0.873 245 A HN 1.050 nan 8.150 nan 0.000 0.492 246 N N -1.967 117.026 118.700 0.488 0.000 3.265 246 N HA 0.026 4.766 4.740 -0.000 0.000 0.235 246 N C -1.081 174.624 175.510 0.324 0.000 1.343 246 N CA -0.240 53.081 53.050 0.450 0.000 0.904 246 N CB -0.044 38.723 38.487 0.466 0.000 1.492 246 N HN -0.174 nan 8.380 nan 0.000 0.504 247 D N 0.499 121.057 120.400 0.263 0.000 2.178 247 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 247 D C 1.296 177.752 176.300 0.260 0.000 0.980 247 D CA 1.631 55.783 54.000 0.254 0.000 0.842 247 D CB 0.218 41.137 40.800 0.198 0.000 0.948 247 D HN 0.615 nan 8.370 nan 0.000 0.472 248 Q N -0.116 119.808 119.800 0.207 0.000 2.046 248 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 248 Q C 2.328 178.400 176.000 0.121 0.000 0.975 248 Q CA 0.934 56.834 55.803 0.161 0.000 0.836 248 Q CB -0.125 28.700 28.738 0.145 0.000 0.896 248 Q HN 0.316 nan 8.270 nan 0.000 0.428 249 M N 0.292 119.992 119.600 0.167 0.000 2.175 249 M HA -0.088 4.391 4.480 -0.000 0.000 0.264 249 M C 2.405 178.757 176.300 0.086 0.000 1.063 249 M CA 1.148 56.524 55.300 0.128 0.000 1.119 249 M CB -0.349 32.338 32.600 0.146 0.000 1.377 249 M HN 0.259 nan 8.290 nan 0.000 0.415 250 A N 0.854 123.738 122.820 0.107 0.000 1.917 250 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 250 A C 2.104 179.672 177.584 -0.025 0.000 1.182 250 A CA 1.677 53.755 52.037 0.068 0.000 0.633 250 A CB -0.931 18.144 19.000 0.126 0.000 0.819 250 A HN 0.457 nan 8.150 nan 0.000 0.448 251 L N 0.201 121.353 121.223 -0.120 0.000 1.990 251 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 251 L C 2.410 179.184 176.870 -0.160 0.000 1.072 251 L CA 2.681 57.301 54.840 -0.367 0.000 0.755 251 L CB -1.299 40.414 42.059 -0.578 0.000 0.889 251 L HN 0.313 nan 8.230 nan 0.000 0.432 252 G N -1.062 107.716 108.800 -0.037 0.000 2.491 252 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 252 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 252 G C 1.616 176.596 174.900 0.132 0.000 1.180 252 G CA 1.414 46.563 45.100 0.083 0.000 0.774 252 G HN 0.739 nan 8.290 nan 0.000 0.562 253 A N 0.686 123.544 122.820 0.064 0.000 1.873 253 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 253 A C 2.512 180.120 177.584 0.040 0.000 1.193 253 A CA 2.356 54.417 52.037 0.040 0.000 0.629 253 A CB -0.521 18.481 19.000 0.004 0.000 0.826 253 A HN 0.400 nan 8.150 nan 0.000 0.447 254 M N -1.408 118.192 119.600 0.001 0.000 2.088 254 M HA -0.232 4.248 4.480 -0.000 0.000 0.256 254 M C 2.439 178.747 176.300 0.014 0.000 1.071 254 M CA 2.095 57.388 55.300 -0.012 0.000 1.097 254 M CB -0.425 32.138 32.600 -0.062 0.000 1.315 254 M HN 0.387 nan 8.290 nan 0.000 0.406 255 R N 0.523 121.032 120.500 0.014 0.000 2.094 255 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 255 R C 2.158 178.562 176.300 0.173 0.000 1.137 255 R CA 2.158 58.275 56.100 0.028 0.000 0.943 255 R CB -0.679 29.573 30.300 -0.080 0.000 0.850 255 R HN 0.455 nan 8.270 nan 0.000 0.433 256 A N 1.132 124.166 122.820 0.357 0.000 1.865 256 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 256 A C 2.382 180.036 177.584 0.117 0.000 1.191 256 A CA 1.605 53.827 52.037 0.308 0.000 0.623 256 A CB -0.649 18.387 19.000 0.061 0.000 0.826 256 A HN 0.364 nan 8.150 nan 0.000 0.444 257 I N -0.398 120.211 120.570 0.065 0.000 2.194 257 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 257 I C 2.615 178.754 176.117 0.037 0.000 1.093 257 I CA 1.883 63.202 61.300 0.031 0.000 1.355 257 I CB -0.563 37.447 38.000 0.016 0.000 1.046 257 I HN 0.305 nan 8.210 nan 0.000 0.413 258 T N -0.119 114.463 114.554 0.045 0.000 2.698 258 T HA -0.146 4.204 4.350 -0.000 0.000 0.260 258 T C 1.714 176.439 174.700 0.042 0.000 1.044 258 T CA 1.188 63.308 62.100 0.033 0.000 1.149 258 T CB -0.245 68.634 68.868 0.018 0.000 0.864 258 T HN 0.382 nan 8.240 nan 0.000 0.419 259 E N 1.113 121.354 120.200 0.068 0.000 2.267 259 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 259 E C 2.148 178.786 176.600 0.064 0.000 0.998 259 E CA 0.736 57.181 56.400 0.074 0.000 0.830 259 E CB -0.086 29.689 29.700 0.125 0.000 0.751 259 E HN 0.270 nan 8.360 nan 0.000 0.491 260 S N -0.996 114.739 115.700 0.058 0.000 2.522 260 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 260 S C 1.370 175.983 174.600 0.021 0.000 0.986 260 S CA 0.644 58.864 58.200 0.032 0.000 0.929 260 S CB 0.549 63.759 63.200 0.018 0.000 0.769 260 S HN 0.551 nan 8.310 nan 0.000 0.529 261 G N 0.694 109.507 108.800 0.022 0.000 2.184 261 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 261 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 261 G C -0.090 174.817 174.900 0.013 0.000 0.995 261 G CA 0.047 45.157 45.100 0.016 0.000 0.651 261 G HN 0.478 nan 8.290 nan 0.000 0.511 262 L N -0.928 120.303 121.223 0.014 0.000 2.286 262 L HA 0.934 5.274 4.340 -0.000 0.000 0.265 262 L C 0.566 177.445 176.870 0.015 0.000 1.012 262 L CA -1.704 53.143 54.840 0.012 0.000 0.818 262 L CB 1.089 43.155 42.059 0.011 0.000 1.337 262 L HN 0.217 nan 8.230 nan 0.000 0.438 263 R N 0.201 120.710 120.500 0.015 0.000 2.368 263 R HA 0.628 4.968 4.340 -0.000 0.000 0.302 263 R C -0.939 175.374 176.300 0.021 0.000 1.002 263 R CA -0.786 55.324 56.100 0.017 0.000 0.929 263 R CB 1.428 31.738 30.300 0.016 0.000 1.073 263 R HN 0.413 nan 8.270 nan 0.000 0.464 264 V N 3.285 123.212 119.914 0.021 0.000 2.740 264 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 264 V C 1.503 177.616 176.094 0.033 0.000 1.054 264 V CA 1.774 64.088 62.300 0.024 0.000 1.106 264 V CB 0.624 32.460 31.823 0.022 0.000 0.957 264 V HN 1.154 nan 8.190 nan 0.000 0.486 265 G N 4.030 112.855 108.800 0.041 0.000 4.890 265 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 265 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 265 G C 1.130 176.068 174.900 0.063 0.000 1.472 265 G CA 0.651 45.783 45.100 0.055 0.000 0.962 265 G HN 1.317 nan 8.290 nan 0.000 0.671 266 A N 0.250 123.096 122.820 0.042 0.000 1.834 266 A HA 0.061 4.380 4.320 -0.000 0.000 0.216 266 A C 1.957 179.565 177.584 0.040 0.000 1.203 266 A CA 2.786 54.843 52.037 0.033 0.000 0.621 266 A CB -0.690 18.322 19.000 0.019 0.000 0.841 266 A HN 0.557 nan 8.150 nan 0.000 0.446 267 D N -1.079 119.342 120.400 0.035 0.000 2.183 267 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 267 D C 0.376 176.704 176.300 0.047 0.000 0.962 267 D CA 0.831 54.850 54.000 0.032 0.000 0.849 267 D CB 0.236 41.048 40.800 0.020 0.000 0.978 267 D HN 0.392 nan 8.370 nan 0.000 0.488 268 I N 0.856 121.453 120.570 0.045 0.000 2.529 268 I HA 0.084 4.253 4.170 -0.000 0.000 0.284 268 I C -0.543 175.589 176.117 0.026 0.000 1.088 268 I CA -0.386 60.936 61.300 0.037 0.000 1.062 268 I CB 2.173 40.176 38.000 0.005 0.000 1.218 268 I HN -0.303 nan 8.210 nan 0.000 0.442 269 S N 4.444 120.155 115.700 0.019 0.000 2.592 269 S HA 0.562 5.031 4.470 -0.000 0.000 0.271 269 S C -0.160 174.394 174.600 -0.078 0.000 1.326 269 S CA -0.563 57.622 58.200 -0.025 0.000 1.024 269 S CB 1.865 65.032 63.200 -0.054 0.000 0.921 269 S HN 0.341 nan 8.310 nan 0.000 0.527 270 V N 2.451 122.343 119.914 -0.036 0.000 2.638 270 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 270 V C -0.693 175.400 176.094 -0.002 0.000 1.052 270 V CA -0.699 61.580 62.300 -0.035 0.000 0.885 270 V CB 1.978 33.798 31.823 -0.006 0.000 0.999 270 V HN 0.684 nan 8.190 nan 0.000 0.424 271 V N 3.966 123.872 119.914 -0.012 0.000 2.370 271 V HA 0.740 4.860 4.120 -0.000 0.000 0.283 271 V C 0.836 176.992 176.094 0.103 0.000 1.023 271 V CA -0.079 62.246 62.300 0.043 0.000 0.857 271 V CB 1.362 33.213 31.823 0.047 0.000 0.985 271 V HN 0.949 nan 8.190 nan 0.000 0.443 272 G N 2.564 111.444 108.800 0.133 0.000 2.525 272 G HA2 0.515 4.475 3.960 -0.000 0.000 0.287 272 G HA3 0.515 4.475 3.960 -0.000 0.000 0.287 272 G C -1.675 173.404 174.900 0.298 0.000 1.350 272 G CA -0.328 44.894 45.100 0.204 0.000 1.039 272 G HN 0.563 nan 8.290 nan 0.000 0.513 273 Y N -0.799 119.597 120.300 0.159 0.000 2.358 273 Y HA 0.420 4.970 4.550 -0.000 0.000 0.324 273 Y C -0.116 175.843 175.900 0.099 0.000 1.123 273 Y CA -0.351 57.834 58.100 0.141 0.000 1.067 273 Y CB 2.093 40.692 38.460 0.232 0.000 1.230 273 Y HN 0.668 nan 8.280 nan 0.000 0.429 274 D N 1.137 121.495 120.400 -0.071 0.000 1.910 274 D HA -0.140 4.500 4.640 -0.000 0.000 0.253 274 D C -0.810 175.370 176.300 -0.200 0.000 0.499 274 D CA 1.253 55.216 54.000 -0.062 0.000 0.990 274 D CB -0.749 40.151 40.800 0.166 0.000 1.485 274 D HN 0.627 nan 8.370 nan 0.000 0.780 275 D N 1.582 121.898 120.400 -0.140 0.000 3.278 275 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 275 D C -0.269 175.974 176.300 -0.095 0.000 1.149 275 D CA 1.508 55.425 54.000 -0.139 0.000 0.957 275 D CB -0.953 39.735 40.800 -0.187 0.000 0.913 275 D HN 0.394 nan 8.370 nan 0.000 0.409 276 T N -0.453 114.057 114.554 -0.073 0.000 2.849 276 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 276 T C 1.555 176.201 174.700 -0.090 0.000 1.004 276 T CA -0.580 61.487 62.100 -0.054 0.000 1.021 276 T CB 1.486 70.238 68.868 -0.193 0.000 1.013 276 T HN 0.125 nan 8.240 nan 0.000 0.527 277 E N 1.319 121.501 120.200 -0.030 0.000 2.072 277 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 277 E C 1.652 178.168 176.600 -0.139 0.000 1.051 277 E CA 2.068 58.437 56.400 -0.053 0.000 0.880 277 E CB -0.558 29.142 29.700 0.001 0.000 0.783 277 E HN 0.735 nan 8.360 nan 0.000 0.473 278 D N -0.092 120.203 120.400 -0.174 0.000 2.351 278 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 278 D C 1.846 177.755 176.300 -0.651 0.000 0.968 278 D CA 1.069 54.903 54.000 -0.277 0.000 0.899 278 D CB -0.327 40.371 40.800 -0.170 0.000 0.907 278 D HN 0.180 nan 8.370 nan 0.000 0.514 279 S N -0.483 114.848 115.700 -0.614 0.000 2.489 279 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 279 S C 1.801 176.111 174.600 -0.484 0.000 0.995 279 S CA 0.704 58.404 58.200 -0.834 0.000 0.934 279 S CB -0.226 62.751 63.200 -0.371 0.000 0.771 279 S HN 0.211 nan 8.310 nan 0.000 0.522 280 S N -0.521 114.998 115.700 -0.302 0.000 2.562 280 S HA 0.140 4.610 4.470 -0.000 0.000 0.221 280 S C 1.017 175.543 174.600 -0.123 0.000 0.975 280 S CA 0.093 58.196 58.200 -0.162 0.000 0.918 280 S CB -0.763 62.371 63.200 -0.110 0.000 0.772 280 S HN 0.593 nan 8.310 nan 0.000 0.531 281 C N 1.534 120.728 119.300 -0.176 0.000 2.976 281 C HA 0.510 4.969 4.460 -0.000 0.000 0.274 281 C C -0.346 174.680 174.990 0.060 0.000 1.487 281 C CA -1.163 57.820 59.018 -0.058 0.000 1.789 281 C CB -1.789 25.922 27.740 -0.048 0.000 2.771 281 C HN 0.454 nan 8.230 nan 0.000 0.551 282 Y N 1.813 122.111 120.300 -0.004 0.000 2.299 282 Y HA 0.460 5.010 4.550 -0.000 0.000 0.335 282 Y C 0.741 176.642 175.900 0.001 0.000 1.287 282 Y CA -1.018 57.082 58.100 -0.001 0.000 1.424 282 Y CB 0.406 38.867 38.460 0.002 0.000 1.326 282 Y HN 0.113 nan 8.280 nan 0.000 0.567 283 I N 3.984 124.652 120.570 0.164 0.000 2.405 283 I HA 0.287 4.457 4.170 -0.000 0.000 0.280 283 I C -2.489 173.661 176.117 0.054 0.000 1.027 283 I CA -2.216 59.132 61.300 0.081 0.000 1.161 283 I CB 0.334 38.363 38.000 0.048 0.000 1.300 283 I HN 0.309 nan 8.210 nan 0.000 0.463 284 P HA 0.423 nan 4.420 nan 0.000 0.276 284 P C -2.837 174.524 177.300 0.102 0.000 1.261 284 P CA -1.908 61.233 63.100 0.068 0.000 0.800 284 P CB -0.094 31.636 31.700 0.050 0.000 1.066 285 P HA 0.050 nan 4.420 nan 0.000 0.261 285 P C -0.122 177.225 177.300 0.080 0.000 1.203 285 P CA -0.085 63.060 63.100 0.075 0.000 0.767 285 P CB -0.041 31.673 31.700 0.023 0.000 0.785 286 L N 4.935 126.235 121.223 0.128 0.000 2.499 286 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 286 L C 0.071 176.974 176.870 0.055 0.000 1.195 286 L CA 0.920 55.842 54.840 0.136 0.000 0.882 286 L CB -0.233 41.992 42.059 0.278 0.000 1.133 286 L HN 0.272 nan 8.230 nan 0.000 0.483 287 T N 4.664 119.245 114.554 0.046 0.000 2.851 287 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 287 T C 0.122 174.819 174.700 -0.005 0.000 0.977 287 T CA 0.136 62.238 62.100 0.002 0.000 1.126 287 T CB 0.478 69.354 68.868 0.013 0.000 0.916 287 T HN 0.877 nan 8.240 nan 0.000 0.529 288 T N 2.192 116.712 114.554 -0.056 0.000 2.754 288 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 288 T C -1.576 173.028 174.700 -0.161 0.000 1.205 288 T CA -0.824 61.237 62.100 -0.064 0.000 1.009 288 T CB 0.868 69.710 68.868 -0.044 0.000 1.368 288 T HN 0.259 nan 8.240 nan 0.000 0.509 289 I N 3.031 123.442 120.570 -0.265 0.000 2.321 289 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 289 I C 0.277 176.084 176.117 -0.517 0.000 0.998 289 I CA -0.777 60.252 61.300 -0.452 0.000 1.227 289 I CB 1.121 38.655 38.000 -0.777 0.000 1.368 289 I HN 0.661 nan 8.210 nan 0.000 0.466 290 K N 7.092 127.243 120.400 -0.415 0.000 2.285 290 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 290 K C -0.584 175.661 176.600 -0.591 0.000 1.072 290 K CA -0.294 55.743 56.287 -0.417 0.000 0.913 290 K CB 0.649 32.973 32.500 -0.293 0.000 1.067 290 K HN 0.546 nan 8.250 nan 0.000 0.479 291 Q N 3.534 122.860 119.800 -0.790 0.000 2.368 291 Q HA 0.070 4.410 4.340 -0.000 0.000 0.263 291 Q C -1.169 174.098 176.000 -1.222 0.000 1.009 291 Q CA -0.709 54.303 55.803 -1.319 0.000 0.818 291 Q CB 1.525 29.355 28.738 -1.513 0.000 1.239 291 Q HN 0.564 nan 8.270 nan 0.000 0.464 292 D N 3.212 123.186 120.400 -0.710 0.000 2.545 292 D HA 0.030 4.670 4.640 -0.000 0.000 0.227 292 D C 0.213 176.529 176.300 0.026 0.000 1.150 292 D CA -0.060 53.779 54.000 -0.268 0.000 1.046 292 D CB -0.168 40.594 40.800 -0.062 0.000 1.098 292 D HN 0.489 nan 8.370 nan 0.000 0.502 293 F N 1.180 121.225 119.950 0.158 0.000 2.236 293 F HA -0.189 4.338 4.527 -0.000 0.000 0.302 293 F C 2.476 178.338 175.800 0.104 0.000 1.073 293 F CA 0.546 58.658 58.000 0.187 0.000 1.336 293 F CB -0.041 39.001 39.000 0.070 0.000 1.040 293 F HN 0.194 nan 8.300 nan 0.000 0.507 294 R N 0.205 120.835 120.500 0.218 0.000 2.070 294 R HA -0.190 4.149 4.340 -0.000 0.000 0.232 294 R C 2.219 178.582 176.300 0.105 0.000 1.138 294 R CA 1.664 57.838 56.100 0.123 0.000 0.936 294 R CB -1.000 29.345 30.300 0.074 0.000 0.839 294 R HN 0.240 nan 8.270 nan 0.000 0.429 295 L N 1.464 122.751 121.223 0.106 0.000 2.081 295 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 295 L C 2.095 179.003 176.870 0.063 0.000 1.080 295 L CA 1.571 56.461 54.840 0.084 0.000 0.754 295 L CB -0.635 41.485 42.059 0.102 0.000 0.893 295 L HN 0.184 nan 8.230 nan 0.000 0.433 296 L N -0.070 121.215 121.223 0.103 0.000 1.976 296 L HA 0.036 4.375 4.340 -0.000 0.000 0.209 296 L C 2.406 179.274 176.870 -0.004 0.000 1.071 296 L CA 2.252 57.075 54.840 -0.028 0.000 0.746 296 L CB -1.594 40.433 42.059 -0.053 0.000 0.890 296 L HN 0.267 nan 8.230 nan 0.000 0.432 297 G N -1.147 107.683 108.800 0.049 0.000 2.450 297 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 297 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 297 G C 1.491 176.395 174.900 0.007 0.000 1.130 297 G CA 0.782 45.895 45.100 0.020 0.000 0.760 297 G HN 0.561 nan 8.290 nan 0.000 0.557 298 Q N 0.240 120.050 119.800 0.017 0.000 1.993 298 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 298 Q C 2.622 178.619 176.000 -0.003 0.000 0.984 298 Q CA 2.201 58.009 55.803 0.008 0.000 0.837 298 Q CB -0.609 28.139 28.738 0.016 0.000 0.902 298 Q HN 0.448 nan 8.270 nan 0.000 0.423 299 T N 0.397 114.946 114.554 -0.009 0.000 2.737 299 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 299 T C 1.989 176.675 174.700 -0.024 0.000 1.038 299 T CA 1.358 63.447 62.100 -0.019 0.000 1.144 299 T CB -0.515 68.335 68.868 -0.030 0.000 0.866 299 T HN 0.303 nan 8.240 nan 0.000 0.434 300 S N 0.488 116.168 115.700 -0.032 0.000 2.389 300 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 300 S C 2.027 176.612 174.600 -0.026 0.000 1.052 300 S CA 1.590 59.770 58.200 -0.033 0.000 1.053 300 S CB -0.614 62.564 63.200 -0.037 0.000 0.886 300 S HN 0.327 nan 8.310 nan 0.000 0.456 301 V N 1.970 121.871 119.914 -0.021 0.000 2.231 301 V HA -0.110 4.009 4.120 -0.000 0.000 0.240 301 V C 2.293 178.378 176.094 -0.015 0.000 1.039 301 V CA 2.010 64.299 62.300 -0.019 0.000 0.998 301 V CB -0.891 30.922 31.823 -0.016 0.000 0.639 301 V HN 0.446 nan 8.190 nan 0.000 0.451 302 D N -0.285 120.108 120.400 -0.012 0.000 2.200 302 D HA -0.278 4.362 4.640 -0.000 0.000 0.192 302 D C 2.256 178.551 176.300 -0.008 0.000 1.008 302 D CA 2.048 56.043 54.000 -0.009 0.000 0.872 302 D CB -0.181 40.614 40.800 -0.008 0.000 0.923 302 D HN 0.332 nan 8.370 nan 0.000 0.447 303 R N 0.045 120.539 120.500 -0.010 0.000 2.062 303 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 303 R C 2.577 178.875 176.300 -0.004 0.000 1.128 303 R CA 0.500 56.596 56.100 -0.006 0.000 0.960 303 R CB -0.459 29.838 30.300 -0.006 0.000 0.855 303 R HN 0.117 nan 8.270 nan 0.000 0.432 304 L N 0.752 121.970 121.223 -0.009 0.000 2.042 304 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 304 L C 1.948 178.814 176.870 -0.008 0.000 1.076 304 L CA 1.525 56.359 54.840 -0.010 0.000 0.749 304 L CB -0.158 41.889 42.059 -0.020 0.000 0.893 304 L HN 0.267 nan 8.230 nan 0.000 0.432 305 L N -1.253 119.965 121.223 -0.010 0.000 2.093 305 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 305 L C 2.590 179.457 176.870 -0.005 0.000 1.085 305 L CA 1.107 55.942 54.840 -0.008 0.000 0.755 305 L CB -0.617 41.437 42.059 -0.009 0.000 0.904 305 L HN 0.358 nan 8.230 nan 0.000 0.435 306 Q N 0.209 120.007 119.800 -0.003 0.000 2.002 306 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 306 Q C 2.400 178.401 176.000 0.002 0.000 0.988 306 Q CA 1.615 57.417 55.803 -0.001 0.000 0.843 306 Q CB -0.272 28.466 28.738 -0.000 0.000 0.908 306 Q HN 0.456 nan 8.270 nan 0.000 0.420 307 L N 0.058 121.283 121.223 0.004 0.000 2.129 307 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 307 L C 2.567 179.440 176.870 0.006 0.000 1.087 307 L CA 0.920 55.765 54.840 0.008 0.000 0.757 307 L CB -0.468 41.599 42.059 0.013 0.000 0.896 307 L HN 0.249 nan 8.230 nan 0.000 0.434 308 S N -0.647 115.054 115.700 0.002 0.000 2.383 308 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 308 S C 1.833 176.434 174.600 0.001 0.000 1.026 308 S CA 1.253 59.453 58.200 -0.000 0.000 0.981 308 S CB -0.010 63.187 63.200 -0.005 0.000 0.818 308 S HN 0.487 nan 8.310 nan 0.000 0.472 309 Q N -0.547 119.253 119.800 0.000 0.000 2.435 309 Q HA 0.190 4.530 4.340 -0.000 0.000 0.207 309 Q C 1.217 177.219 176.000 0.003 0.000 0.956 309 Q CA 0.477 56.280 55.803 0.001 0.000 0.917 309 Q CB 0.133 28.872 28.738 0.000 0.000 0.997 309 Q HN 0.647 nan 8.270 nan 0.000 0.497 310 G N 1.324 110.126 108.800 0.004 0.000 2.132 310 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.228 310 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.228 310 G C -0.200 174.703 174.900 0.005 0.000 1.000 310 G CA -0.133 44.970 45.100 0.006 0.000 0.693 310 G HN 0.317 nan 8.290 nan 0.000 0.515 311 Q N 0.039 119.842 119.800 0.005 0.000 2.337 311 Q HA 0.549 4.889 4.340 -0.000 0.000 0.270 311 Q C 0.980 176.983 176.000 0.005 0.000 1.002 311 Q CA 0.436 56.242 55.803 0.004 0.000 0.888 311 Q CB 0.602 29.341 28.738 0.003 0.000 1.222 311 Q HN 0.950 nan 8.270 nan 0.000 0.400 312 A N 3.827 126.650 122.820 0.005 0.000 2.785 312 A HA 0.301 4.620 4.320 -0.000 0.000 0.294 312 A C -0.201 177.387 177.584 0.005 0.000 1.597 312 A CA -0.241 51.800 52.037 0.006 0.000 1.283 312 A CB -0.703 18.300 19.000 0.005 0.000 1.088 312 A HN 0.588 nan 8.150 nan 0.000 0.568 313 V N -0.401 119.517 119.914 0.007 0.000 2.965 313 V HA 0.302 4.421 4.120 -0.000 0.000 0.403 313 V C -0.160 175.940 176.094 0.010 0.000 1.393 313 V CA -0.876 61.428 62.300 0.007 0.000 1.554 313 V CB -0.377 31.449 31.823 0.005 0.000 1.360 313 V HN 0.489 nan 8.190 nan 0.000 0.657 314 K N 1.724 122.130 120.400 0.011 0.000 2.144 314 K HA 0.734 5.054 4.320 -0.000 0.000 0.270 314 K C 0.934 177.543 176.600 0.014 0.000 1.005 314 K CA 0.922 57.218 56.287 0.014 0.000 0.932 314 K CB 1.706 34.213 32.500 0.012 0.000 1.021 314 K HN 0.907 nan 8.250 nan 0.000 0.462 315 G N 2.445 111.256 108.800 0.018 0.000 2.503 315 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 315 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 315 G C -0.464 174.447 174.900 0.018 0.000 1.179 315 G CA -0.368 44.740 45.100 0.014 0.000 0.944 315 G HN 0.669 nan 8.290 nan 0.000 0.580 316 N N 1.370 120.077 118.700 0.012 0.000 2.443 316 N HA 0.550 5.290 4.740 -0.000 0.000 0.295 316 N C -0.304 175.211 175.510 0.008 0.000 1.076 316 N CA 0.348 53.407 53.050 0.014 0.000 0.919 316 N CB 1.395 39.891 38.487 0.015 0.000 1.176 316 N HN 0.929 nan 8.380 nan 0.000 0.487 317 Q N 1.817 121.618 119.800 0.003 0.000 2.345 317 Q HA 0.500 4.840 4.340 -0.000 0.000 0.275 317 Q C -1.857 174.133 176.000 -0.017 0.000 1.063 317 Q CA -0.911 54.889 55.803 -0.006 0.000 0.819 317 Q CB 1.735 30.468 28.738 -0.010 0.000 1.356 317 Q HN 0.308 nan 8.270 nan 0.000 0.418 318 L N 2.450 123.666 121.223 -0.011 0.000 2.296 318 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 318 L C -0.945 175.924 176.870 -0.001 0.000 1.023 318 L CA -0.540 54.296 54.840 -0.007 0.000 0.812 318 L CB 1.540 43.599 42.059 -0.000 0.000 1.223 318 L HN 0.684 nan 8.230 nan 0.000 0.421 319 L N 6.456 127.673 121.223 -0.011 0.000 2.399 319 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 319 L C -1.909 175.072 176.870 0.185 0.000 1.114 319 L CA -1.632 53.238 54.840 0.051 0.000 0.804 319 L CB 0.432 42.442 42.059 -0.081 0.000 1.146 319 L HN 0.439 nan 8.230 nan 0.000 0.451 320 P HA 0.269 nan 4.420 nan 0.000 0.274 320 P C -0.818 176.541 177.300 0.099 0.000 1.231 320 P CA -0.183 62.978 63.100 0.102 0.000 0.790 320 P CB 1.238 32.965 31.700 0.044 0.000 0.951 321 V N -1.431 118.482 119.914 -0.003 0.000 3.184 321 V HA 0.962 5.082 4.120 -0.000 0.000 0.308 321 V C -0.358 175.655 176.094 -0.134 0.000 1.243 321 V CA -0.901 61.313 62.300 -0.142 0.000 1.058 321 V CB 1.249 32.960 31.823 -0.187 0.000 1.183 321 V HN 0.877 nan 8.190 nan 0.000 0.471 322 S N -0.037 115.550 115.700 -0.188 0.000 2.586 322 S HA 0.552 5.021 4.470 -0.000 0.000 0.277 322 S C -1.301 173.190 174.600 -0.181 0.000 1.131 322 S CA -0.482 57.627 58.200 -0.150 0.000 0.848 322 S CB 1.119 64.244 63.200 -0.126 0.000 1.091 322 S HN 1.960 nan 8.310 nan 0.000 0.453 323 L N 2.125 123.255 121.223 -0.155 0.000 2.265 323 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 323 L C -1.078 175.691 176.870 -0.168 0.000 1.058 323 L CA -0.514 54.217 54.840 -0.181 0.000 0.809 323 L CB 1.019 42.955 42.059 -0.205 0.000 1.179 323 L HN 0.627 nan 8.230 nan 0.000 0.429 324 V N 6.083 125.895 119.914 -0.169 0.000 2.339 324 V HA 0.210 4.330 4.120 -0.000 0.000 0.261 324 V C 0.411 176.429 176.094 -0.128 0.000 1.058 324 V CA -0.511 61.709 62.300 -0.134 0.000 0.897 324 V CB 0.673 32.420 31.823 -0.128 0.000 1.052 324 V HN 0.703 nan 8.190 nan 0.000 0.480 325 K N 6.565 126.898 120.400 -0.111 0.000 2.316 325 K HA 0.410 4.730 4.320 -0.000 0.000 0.289 325 K C 0.120 176.704 176.600 -0.028 0.000 1.070 325 K CA -0.130 56.109 56.287 -0.080 0.000 0.928 325 K CB 0.556 33.032 32.500 -0.039 0.000 1.039 325 K HN 0.656 nan 8.250 nan 0.000 0.480 326 R N 2.268 122.766 120.500 -0.004 0.000 2.893 326 R HA 0.315 4.655 4.340 -0.000 0.000 0.108 326 R C 0.454 176.777 176.300 0.038 0.000 0.889 326 R CA -0.780 55.327 56.100 0.011 0.000 0.627 326 R CB 0.145 30.446 30.300 0.001 0.000 0.778 326 R HN 0.287 nan 8.270 nan 0.000 0.360 327 K N 1.602 122.028 120.400 0.042 0.000 2.399 327 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 327 K C 0.705 177.339 176.600 0.057 0.000 1.023 327 K CA 0.381 56.697 56.287 0.048 0.000 1.127 327 K CB 1.017 33.541 32.500 0.040 0.000 0.856 327 K HN 0.606 nan 8.250 nan 0.000 0.514 328 T N -2.150 112.444 114.554 0.066 0.000 3.186 328 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 328 T C 1.110 175.854 174.700 0.072 0.000 1.029 328 T CA 0.133 62.271 62.100 0.064 0.000 0.916 328 T CB -0.020 68.885 68.868 0.062 0.000 1.041 328 T HN 0.096 nan 8.240 nan 0.000 0.562 329 T N -0.655 113.958 114.554 0.098 0.000 3.080 329 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 329 T C 0.373 175.139 174.700 0.110 0.000 0.926 329 T CA -0.655 61.519 62.100 0.123 0.000 0.883 329 T CB -0.405 68.588 68.868 0.208 0.000 1.194 329 T HN 0.542 nan 8.240 nan 0.000 0.541 330 L N 1.010 122.281 121.223 0.081 0.000 2.357 330 L HA 0.882 5.222 4.340 -0.000 0.000 0.273 330 L C 0.746 177.636 176.870 0.034 0.000 1.080 330 L CA -1.026 53.843 54.840 0.049 0.000 0.803 330 L CB 0.324 42.408 42.059 0.043 0.000 1.174 330 L HN 0.283 nan 8.230 nan 0.000 0.443 331 A N 0.000 122.826 122.820 0.010 0.000 2.254 331 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 331 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 331 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 331 A HN 0.000 nan 8.150 nan 0.000 0.486