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 1qzt_1_D DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDCEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ DK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.316 62.300 0.026 0.000 1.235 2 V CB 0.000 31.826 31.823 0.004 0.000 1.184 3 T N 2.230 116.813 114.554 0.049 0.000 2.845 3 T HA 0.396 4.746 4.350 0.000 0.000 0.288 3 T C 0.618 175.348 174.700 0.050 0.000 0.980 3 T CA 0.072 62.230 62.100 0.096 0.000 1.071 3 T CB 0.707 69.645 68.868 0.117 0.000 0.941 3 T HN 0.725 nan 8.240 nan 0.000 0.487 4 F N 4.328 124.240 119.950 -0.063 0.000 2.120 4 F HA -0.144 4.383 4.527 0.000 0.000 0.300 4 F C 1.742 177.359 175.800 -0.305 0.000 1.095 4 F CA 1.437 59.325 58.000 -0.188 0.000 1.249 4 F CB -0.181 38.687 39.000 -0.221 0.000 0.995 4 F HN 0.488 nan 8.300 nan 0.000 0.480 5 L N 1.075 122.074 121.223 -0.373 0.000 2.083 5 L HA -0.190 4.150 4.340 0.000 0.000 0.209 5 L C 2.193 178.888 176.870 -0.292 0.000 1.083 5 L CA 1.929 56.521 54.840 -0.414 0.000 0.752 5 L CB -1.037 40.956 42.059 -0.111 0.000 0.899 5 L HN 0.294 nan 8.230 nan 0.000 0.433 6 E N -0.864 119.230 120.200 -0.176 0.000 2.072 6 E HA -0.226 4.124 4.350 0.000 0.000 0.191 6 E C 2.099 178.594 176.600 -0.174 0.000 0.985 6 E CA 1.172 57.496 56.400 -0.126 0.000 0.801 6 E CB -0.116 29.548 29.700 -0.061 0.000 0.750 6 E HN 0.478 nan 8.360 nan 0.000 0.452 7 K N 0.528 120.788 120.400 -0.233 0.000 2.063 7 K HA -0.144 4.176 4.320 0.000 0.000 0.208 7 K C 2.122 178.551 176.600 -0.285 0.000 1.048 7 K CA 1.043 57.186 56.287 -0.240 0.000 0.928 7 K CB -0.044 32.295 32.500 -0.269 0.000 0.713 7 K HN 0.102 nan 8.250 nan 0.000 0.442 8 I N 1.440 121.755 120.570 -0.425 0.000 2.163 8 I HA -0.219 3.951 4.170 0.000 0.000 0.240 8 I C 2.358 178.342 176.117 -0.222 0.000 1.081 8 I CA 1.444 62.518 61.300 -0.376 0.000 1.353 8 I CB -1.356 36.326 38.000 -0.530 0.000 1.054 8 I HN 0.130 nan 8.210 nan 0.000 0.407 9 S N 0.750 116.334 115.700 -0.193 0.000 2.374 9 S HA -0.241 4.229 4.470 0.000 0.000 0.227 9 S C 1.880 176.421 174.600 -0.098 0.000 1.037 9 S CA 1.387 59.515 58.200 -0.120 0.000 1.024 9 S CB -0.427 62.716 63.200 -0.095 0.000 0.861 9 S HN 0.341 nan 8.310 nan 0.000 0.456 10 E N 1.518 121.654 120.200 -0.106 0.000 2.047 10 E HA 0.004 4.354 4.350 0.000 0.000 0.191 10 E C 2.300 178.852 176.600 -0.081 0.000 0.987 10 E CA 1.078 57.428 56.400 -0.083 0.000 0.799 10 E CB -0.211 29.440 29.700 -0.081 0.000 0.752 10 E HN 0.501 nan 8.360 nan 0.000 0.449 11 R N -0.237 120.202 120.500 -0.101 0.000 2.127 11 R HA -0.063 4.277 4.340 0.000 0.000 0.238 11 R C 2.257 178.512 176.300 -0.074 0.000 1.134 11 R CA 1.156 57.202 56.100 -0.089 0.000 0.975 11 R CB -0.350 29.885 30.300 -0.108 0.000 0.865 11 R HN 0.156 nan 8.270 nan 0.000 0.447 12 A N 1.426 124.197 122.820 -0.081 0.000 1.969 12 A HA -0.171 4.149 4.320 0.000 0.000 0.218 12 A C 1.810 179.365 177.584 -0.047 0.000 1.169 12 A CA 1.261 53.260 52.037 -0.063 0.000 0.635 12 A CB -0.197 18.762 19.000 -0.067 0.000 0.810 12 A HN 0.203 nan 8.150 nan 0.000 0.445 13 K N -0.016 120.355 120.400 -0.047 0.000 2.026 13 K HA -0.133 4.187 4.320 0.000 0.000 0.208 13 K C 1.864 178.445 176.600 -0.032 0.000 1.048 13 K CA 1.679 57.945 56.287 -0.036 0.000 0.929 13 K CB -0.197 32.281 32.500 -0.036 0.000 0.713 13 K HN 0.419 nan 8.250 nan 0.000 0.439 14 K N 0.621 120.999 120.400 -0.036 0.000 2.362 14 K HA -0.005 4.315 4.320 0.000 0.000 0.200 14 K C 0.618 177.201 176.600 -0.027 0.000 1.046 14 K CA 0.453 56.721 56.287 -0.030 0.000 0.952 14 K CB -0.084 32.396 32.500 -0.033 0.000 0.753 14 K HN 0.050 nan 8.250 nan 0.000 0.466 15 L N 1.230 122.434 121.223 -0.030 0.000 2.399 15 L HA 0.158 4.498 4.340 0.000 0.000 0.265 15 L C 0.281 177.139 176.870 -0.021 0.000 1.089 15 L CA -0.594 54.230 54.840 -0.025 0.000 0.802 15 L CB 0.678 42.720 42.059 -0.029 0.000 1.180 15 L HN 0.032 nan 8.230 nan 0.000 0.454 16 N N 1.667 120.358 118.700 -0.016 0.000 2.818 16 N HA 0.193 4.933 4.740 0.000 0.000 0.301 16 N C -0.973 174.532 175.510 -0.008 0.000 1.821 16 N CA -0.354 52.689 53.050 -0.011 0.000 0.930 16 N CB 0.765 39.247 38.487 -0.008 0.000 1.263 16 N HN 0.416 nan 8.380 nan 0.000 0.487 17 K N 0.588 120.981 120.400 -0.011 0.000 2.095 17 K HA 0.448 4.768 4.320 0.000 0.000 0.252 17 K C 0.216 176.812 176.600 -0.005 0.000 0.977 17 K CA -0.364 55.919 56.287 -0.008 0.000 0.900 17 K CB 1.434 33.927 32.500 -0.011 0.000 1.060 17 K HN -0.056 nan 8.250 nan 0.000 0.449 18 T N 2.368 116.921 114.554 -0.001 0.000 2.770 18 T HA 0.458 4.808 4.350 0.000 0.000 0.283 18 T C -0.109 174.591 174.700 -0.001 0.000 0.988 18 T CA -0.602 61.499 62.100 0.002 0.000 0.957 18 T CB 0.534 69.408 68.868 0.010 0.000 0.930 18 T HN 0.191 nan 8.240 nan 0.000 0.443 19 I N 2.878 123.447 120.570 -0.003 0.000 2.406 19 I HA 0.537 4.707 4.170 0.000 0.000 0.290 19 I C 0.466 176.581 176.117 -0.003 0.000 0.999 19 I CA -1.305 59.993 61.300 -0.005 0.000 1.124 19 I CB 1.206 39.201 38.000 -0.008 0.000 1.289 19 I HN 0.667 nan 8.210 nan 0.000 0.441 20 A N 7.633 130.452 122.820 -0.002 0.000 2.363 20 A HA 0.708 5.028 4.320 0.000 0.000 0.270 20 A C -0.435 177.150 177.584 0.002 0.000 1.121 20 A CA -0.326 51.712 52.037 0.001 0.000 0.800 20 A CB 0.386 19.392 19.000 0.009 0.000 1.052 20 A HN 0.685 nan 8.150 nan 0.000 0.493 21 L N 4.840 126.064 121.223 0.003 0.000 2.318 21 L HA 0.363 4.703 4.340 0.000 0.000 0.277 21 L C -1.613 175.269 176.870 0.020 0.000 1.008 21 L CA -1.563 53.284 54.840 0.012 0.000 0.846 21 L CB 2.498 44.562 42.059 0.010 0.000 1.220 21 L HN 0.610 nan 8.230 nan 0.000 0.423 22 P HA -0.027 nan 4.420 nan 0.000 0.235 22 P C 0.162 177.567 177.300 0.175 0.000 1.177 22 P CA 0.505 63.661 63.100 0.093 0.000 0.785 22 P CB 0.443 32.211 31.700 0.114 0.000 0.885 23 E N 0.534 120.825 120.200 0.152 0.000 2.261 23 E HA 0.079 4.429 4.350 0.000 0.000 0.308 23 E C 0.650 177.336 176.600 0.143 0.000 1.400 23 E CA -0.030 56.491 56.400 0.201 0.000 1.542 23 E CB -0.273 29.542 29.700 0.193 0.000 1.369 23 E HN 0.250 nan 8.360 nan 0.000 0.493 24 T N -2.112 112.529 114.554 0.145 0.000 3.160 24 T HA -0.037 4.313 4.350 0.000 0.000 0.257 24 T C 1.092 175.845 174.700 0.089 0.000 1.147 24 T CA 0.350 62.494 62.100 0.074 0.000 1.064 24 T CB 0.028 68.892 68.868 -0.007 0.000 0.949 24 T HN 0.255 nan 8.240 nan 0.000 0.526 25 E N 0.891 121.169 120.200 0.129 0.000 2.474 25 E HA 0.111 4.461 4.350 0.000 0.000 0.195 25 E C -0.086 176.548 176.600 0.057 0.000 1.039 25 E CA -0.171 56.285 56.400 0.093 0.000 0.881 25 E CB 0.315 30.079 29.700 0.106 0.000 0.970 25 E HN 0.435 nan 8.360 nan 0.000 0.486 26 D N 0.752 121.188 120.400 0.060 0.000 2.256 26 D HA 0.130 4.770 4.640 0.000 0.000 0.240 26 D C 1.309 177.630 176.300 0.035 0.000 1.062 26 D CA -0.376 53.648 54.000 0.041 0.000 0.832 26 D CB 1.384 42.211 40.800 0.046 0.000 1.135 26 D HN -0.053 nan 8.370 nan 0.000 0.484 27 I N 2.472 123.057 120.570 0.025 0.000 2.163 27 I HA -0.280 3.890 4.170 0.000 0.000 0.243 27 I C 2.308 178.437 176.117 0.021 0.000 1.085 27 I CA 0.671 61.983 61.300 0.020 0.000 1.347 27 I CB -0.350 37.659 38.000 0.015 0.000 1.044 27 I HN 0.234 nan 8.210 nan 0.000 0.408 28 R N 0.817 121.330 120.500 0.022 0.000 2.133 28 R HA -0.155 4.185 4.340 0.000 0.000 0.247 28 R C 2.423 178.737 176.300 0.023 0.000 1.151 28 R CA 2.232 58.345 56.100 0.022 0.000 0.971 28 R CB -0.847 29.468 30.300 0.025 0.000 0.866 28 R HN 0.462 nan 8.270 nan 0.000 0.447 29 T N 1.346 115.918 114.554 0.029 0.000 2.746 29 T HA -0.084 4.266 4.350 0.000 0.000 0.267 29 T C 1.823 176.534 174.700 0.019 0.000 1.039 29 T CA 1.120 63.237 62.100 0.029 0.000 1.142 29 T CB -0.091 68.802 68.868 0.042 0.000 0.866 29 T HN 0.162 nan 8.240 nan 0.000 0.444 30 L N 0.513 121.746 121.223 0.017 0.000 2.156 30 L HA -0.041 4.299 4.340 0.000 0.000 0.208 30 L C 2.824 179.699 176.870 0.009 0.000 1.095 30 L CA 1.108 55.954 54.840 0.010 0.000 0.770 30 L CB -0.589 41.475 42.059 0.010 0.000 0.914 30 L HN 0.284 nan 8.230 nan 0.000 0.439 31 Q N 0.090 119.897 119.800 0.011 0.000 2.079 31 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 31 Q C 2.502 178.507 176.000 0.009 0.000 0.974 31 Q CA 1.520 57.329 55.803 0.010 0.000 0.840 31 Q CB -0.203 28.542 28.738 0.011 0.000 0.898 31 Q HN 0.546 nan 8.270 nan 0.000 0.430 32 A N 1.157 123.984 122.820 0.011 0.000 1.898 32 A HA -0.107 4.213 4.320 0.000 0.000 0.216 32 A C 2.316 179.903 177.584 0.005 0.000 1.181 32 A CA 1.505 53.547 52.037 0.010 0.000 0.620 32 A CB -0.817 18.191 19.000 0.013 0.000 0.819 32 A HN 0.390 nan 8.150 nan 0.000 0.442 33 A N 0.032 122.855 122.820 0.005 0.000 1.908 33 A HA 0.072 4.392 4.320 0.000 0.000 0.218 33 A C 2.519 180.102 177.584 -0.000 0.000 1.181 33 A CA 2.378 54.416 52.037 0.001 0.000 0.627 33 A CB -1.093 17.907 19.000 -0.000 0.000 0.818 33 A HN 1.089 nan 8.150 nan 0.000 0.445 34 A N -0.110 122.711 122.820 0.001 0.000 1.865 34 A HA -0.196 4.124 4.320 0.000 0.000 0.217 34 A C 2.116 179.700 177.584 -0.000 0.000 1.191 34 A CA 1.896 53.933 52.037 0.000 0.000 0.623 34 A CB -0.498 18.503 19.000 0.001 0.000 0.826 34 A HN 0.567 nan 8.150 nan 0.000 0.444 35 K N -0.591 119.810 120.400 0.001 0.000 2.097 35 K HA -0.035 4.285 4.320 0.000 0.000 0.206 35 K C 1.821 178.419 176.600 -0.003 0.000 1.049 35 K CA 1.401 57.688 56.287 0.000 0.000 0.933 35 K CB -0.354 32.148 32.500 0.003 0.000 0.717 35 K HN 0.529 nan 8.250 nan 0.000 0.442 36 I N 1.148 121.716 120.570 -0.003 0.000 2.163 36 I HA -0.291 3.879 4.170 0.000 0.000 0.240 36 I C 2.218 178.331 176.117 -0.008 0.000 1.081 36 I CA 1.249 62.545 61.300 -0.007 0.000 1.353 36 I CB -0.194 37.803 38.000 -0.006 0.000 1.054 36 I HN 0.097 nan 8.210 nan 0.000 0.407 37 L N 0.110 121.329 121.223 -0.006 0.000 2.046 37 L HA -0.221 4.119 4.340 0.000 0.000 0.208 37 L C 2.701 179.567 176.870 -0.006 0.000 1.077 37 L CA 1.266 56.103 54.840 -0.006 0.000 0.747 37 L CB -0.670 41.387 42.059 -0.004 0.000 0.896 37 L HN 0.320 nan 8.230 nan 0.000 0.432 38 E N 0.796 120.993 120.200 -0.005 0.000 2.072 38 E HA -0.201 4.149 4.350 0.000 0.000 0.191 38 E C 2.211 178.807 176.600 -0.007 0.000 0.985 38 E CA 1.201 57.598 56.400 -0.005 0.000 0.801 38 E CB 0.076 29.774 29.700 -0.003 0.000 0.750 38 E HN 0.407 nan 8.360 nan 0.000 0.452 39 R N -0.858 119.637 120.500 -0.008 0.000 2.235 39 R HA -0.026 4.315 4.340 0.000 0.000 0.213 39 R C 1.495 177.787 176.300 -0.014 0.000 1.059 39 R CA 0.774 56.867 56.100 -0.011 0.000 0.997 39 R CB -0.058 30.234 30.300 -0.012 0.000 0.884 39 R HN 0.368 nan 8.270 nan 0.000 0.462 40 G N 1.064 109.856 108.800 -0.013 0.000 2.143 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 40 G C 0.811 175.700 174.900 -0.019 0.000 0.981 40 G CA 0.270 45.361 45.100 -0.015 0.000 0.665 40 G HN 0.319 nan 8.290 nan 0.000 0.528 41 I N 0.333 120.891 120.570 -0.020 0.000 2.226 41 I HA 0.220 4.390 4.170 0.000 0.000 0.245 41 I C 1.563 177.667 176.117 -0.023 0.000 1.100 41 I CA 1.739 63.023 61.300 -0.026 0.000 1.374 41 I CB -0.197 37.787 38.000 -0.026 0.000 1.057 41 I HN 0.716 nan 8.210 nan 0.000 0.413 42 A N -0.322 122.488 122.820 -0.017 0.000 2.586 42 A HA 0.436 4.756 4.320 0.000 0.000 0.291 42 A C -1.607 175.972 177.584 -0.009 0.000 1.062 42 A CA -0.792 51.237 52.037 -0.013 0.000 0.666 42 A CB 0.623 19.615 19.000 -0.014 0.000 1.281 42 A HN 0.018 nan 8.150 nan 0.000 0.421 43 D N 0.062 120.458 120.400 -0.006 0.000 2.341 43 D HA 0.608 5.248 4.640 0.000 0.000 0.245 43 D C -0.407 175.892 176.300 -0.002 0.000 1.106 43 D CA 0.639 54.638 54.000 -0.002 0.000 0.905 43 D CB 0.898 41.700 40.800 0.002 0.000 1.202 43 D HN 0.435 nan 8.370 nan 0.000 0.426 44 I N 1.114 121.683 120.570 -0.001 0.000 2.582 44 I HA 0.267 4.437 4.170 0.000 0.000 0.292 44 I C -1.014 175.100 176.117 -0.004 0.000 1.066 44 I CA -1.012 60.286 61.300 -0.003 0.000 1.053 44 I CB 2.241 40.238 38.000 -0.005 0.000 1.241 44 I HN 0.002 nan 8.210 nan 0.000 0.421 45 V N 7.003 126.912 119.914 -0.007 0.000 2.313 45 V HA 0.360 4.480 4.120 0.000 0.000 0.278 45 V C -0.020 176.057 176.094 -0.029 0.000 1.017 45 V CA -0.487 61.804 62.300 -0.015 0.000 0.823 45 V CB 1.310 33.128 31.823 -0.009 0.000 1.010 45 V HN 0.435 nan 8.190 nan 0.000 0.443 46 L N 5.717 126.914 121.223 -0.044 0.000 2.281 46 L HA 0.474 4.814 4.340 0.000 0.000 0.285 46 L C -0.262 176.536 176.870 -0.120 0.000 1.074 46 L CA -0.465 54.337 54.840 -0.063 0.000 0.817 46 L CB 1.296 43.320 42.059 -0.058 0.000 1.168 46 L HN 0.322 nan 8.230 nan 0.000 0.434 47 V N 3.200 123.026 119.914 -0.146 0.000 2.350 47 V HA 0.884 5.005 4.120 0.000 0.000 0.276 47 V C 0.588 176.340 176.094 -0.569 0.000 1.028 47 V CA -0.057 62.082 62.300 -0.269 0.000 0.860 47 V CB 0.609 32.357 31.823 -0.125 0.000 0.990 47 V HN 1.043 nan 8.190 nan 0.000 0.453 48 G N 4.247 112.611 108.800 -0.727 0.000 2.344 48 G HA2 0.139 4.099 3.960 0.000 0.000 0.282 48 G HA3 0.139 4.099 3.960 0.000 0.000 0.282 48 G C -1.411 173.202 174.900 -0.479 0.000 1.281 48 G CA -0.880 43.595 45.100 -1.041 0.000 0.877 48 G HN 0.620 nan 8.290 nan 0.000 0.494 49 N N 0.531 119.083 118.700 -0.247 0.000 2.422 49 N HA 0.333 5.073 4.740 0.000 0.000 0.264 49 N C 1.377 176.840 175.510 -0.078 0.000 1.063 49 N CA 0.447 53.438 53.050 -0.098 0.000 0.959 49 N CB 1.464 39.952 38.487 0.002 0.000 1.087 49 N HN 0.696 nan 8.380 nan 0.000 0.483 50 E N 3.409 123.567 120.200 -0.070 0.000 2.152 50 E HA -0.105 4.245 4.350 0.000 0.000 0.192 50 E C 1.325 177.908 176.600 -0.029 0.000 0.983 50 E CA 0.968 57.337 56.400 -0.051 0.000 0.818 50 E CB -0.105 29.569 29.700 -0.044 0.000 0.758 50 E HN 0.554 nan 8.360 nan 0.000 0.467 51 A N 1.659 124.466 122.820 -0.021 0.000 1.877 51 A HA -0.228 4.092 4.320 0.000 0.000 0.216 51 A C 2.106 179.687 177.584 -0.005 0.000 1.186 51 A CA 1.740 53.771 52.037 -0.011 0.000 0.620 51 A CB -0.718 18.277 19.000 -0.007 0.000 0.822 51 A HN 0.328 nan 8.150 nan 0.000 0.443 52 D N -0.061 120.338 120.400 -0.002 0.000 2.144 52 D HA -0.104 4.536 4.640 0.000 0.000 0.199 52 D C 1.788 178.092 176.300 0.006 0.000 0.984 52 D CA 1.192 55.198 54.000 0.010 0.000 0.834 52 D CB -0.203 40.615 40.800 0.029 0.000 0.955 52 D HN 0.488 nan 8.370 nan 0.000 0.465 53 I N 0.320 120.886 120.570 -0.006 0.000 2.233 53 I HA -0.201 3.969 4.170 0.000 0.000 0.243 53 I C 2.434 178.548 176.117 -0.006 0.000 1.093 53 I CA 0.837 62.131 61.300 -0.009 0.000 1.380 53 I CB -0.074 37.909 38.000 -0.029 0.000 1.067 53 I HN -0.088 nan 8.210 nan 0.000 0.413 54 K N 0.895 121.290 120.400 -0.009 0.000 2.103 54 K HA -0.180 4.140 4.320 0.000 0.000 0.207 54 K C 2.197 178.796 176.600 -0.002 0.000 1.048 54 K CA 1.593 57.877 56.287 -0.006 0.000 0.930 54 K CB -0.277 32.219 32.500 -0.007 0.000 0.716 54 K HN 0.339 nan 8.250 nan 0.000 0.444 55 A N 0.910 123.730 122.820 -0.000 0.000 1.929 55 A HA -0.098 4.222 4.320 0.000 0.000 0.216 55 A C 1.997 179.584 177.584 0.004 0.000 1.176 55 A CA 0.960 52.998 52.037 0.002 0.000 0.628 55 A CB -0.233 18.769 19.000 0.004 0.000 0.816 55 A HN 0.203 nan 8.150 nan 0.000 0.444 56 L N -0.981 120.246 121.223 0.006 0.000 2.270 56 L HA 0.241 4.581 4.340 0.000 0.000 0.210 56 L C 2.513 179.388 176.870 0.007 0.000 1.104 56 L CA 1.453 56.299 54.840 0.009 0.000 0.804 56 L CB -0.546 41.521 42.059 0.015 0.000 0.937 56 L HN 0.308 nan 8.230 nan 0.000 0.450 57 A N -0.663 122.159 122.820 0.004 0.000 1.841 57 A HA 0.311 4.631 4.320 0.000 0.000 0.214 57 A C 1.886 179.471 177.584 0.003 0.000 1.195 57 A CA 1.533 53.572 52.037 0.003 0.000 0.611 57 A CB -1.250 17.749 19.000 -0.001 0.000 0.835 57 A HN 0.630 nan 8.150 nan 0.000 0.443 58 G N 0.348 109.149 108.800 0.002 0.000 2.565 58 G HA2 -0.441 3.519 3.960 0.000 0.000 0.295 58 G HA3 -0.441 3.519 3.960 0.000 0.000 0.295 58 G C 0.713 175.614 174.900 0.001 0.000 1.165 58 G CA 0.998 46.099 45.100 0.002 0.000 0.977 58 G HN 0.942 nan 8.290 nan 0.000 0.546 59 D N 1.290 121.691 120.400 0.002 0.000 2.312 59 D HA 0.004 4.644 4.640 0.000 0.000 0.211 59 D C 1.440 177.741 176.300 0.001 0.000 0.964 59 D CA 0.506 54.507 54.000 0.001 0.000 0.877 59 D CB -0.128 40.673 40.800 0.002 0.000 0.924 59 D HN 0.534 nan 8.370 nan 0.000 0.515 60 L N 1.606 122.830 121.223 0.001 0.000 2.455 60 L HA 0.065 4.405 4.340 0.000 0.000 0.272 60 L C 0.329 177.199 176.870 -0.000 0.000 1.174 60 L CA -0.321 54.520 54.840 0.001 0.000 0.869 60 L CB 0.456 42.517 42.059 0.002 0.000 1.130 60 L HN -0.159 nan 8.230 nan 0.000 0.474 61 D N 4.419 124.819 120.400 -0.000 0.000 2.374 61 D HA 0.193 4.833 4.640 0.000 0.000 0.240 61 D C 0.293 176.591 176.300 -0.002 0.000 1.229 61 D CA 0.102 54.101 54.000 -0.001 0.000 0.895 61 D CB 0.541 41.341 40.800 -0.001 0.000 1.046 61 D HN 0.367 nan 8.370 nan 0.000 0.498 62 L N 2.934 124.155 121.223 -0.003 0.000 3.014 62 L HA 0.087 4.427 4.340 0.000 0.000 0.263 62 L C 2.008 178.875 176.870 -0.005 0.000 1.207 62 L CA -0.146 54.691 54.840 -0.005 0.000 1.017 62 L CB 0.023 42.078 42.059 -0.007 0.000 1.360 62 L HN 0.348 nan 8.230 nan 0.000 0.560 63 S N -0.098 115.600 115.700 -0.004 0.000 2.368 63 S HA -0.238 4.232 4.470 0.000 0.000 0.225 63 S C 1.939 176.538 174.600 -0.002 0.000 1.030 63 S CA 1.149 59.347 58.200 -0.003 0.000 0.999 63 S CB -0.080 63.119 63.200 -0.002 0.000 0.844 63 S HN 0.251 nan 8.310 nan 0.000 0.459 64 K N 2.303 122.702 120.400 -0.002 0.000 2.147 64 K HA 0.267 4.587 4.320 0.000 0.000 0.205 64 K C 0.963 177.562 176.600 -0.001 0.000 1.049 64 K CA 0.801 57.087 56.287 -0.001 0.000 0.936 64 K CB -0.877 31.622 32.500 -0.002 0.000 0.722 64 K HN 0.608 nan 8.250 nan 0.000 0.446 65 A N 0.930 123.748 122.820 -0.003 0.000 2.386 65 A HA 0.121 4.441 4.320 0.000 0.000 0.246 65 A C -0.312 177.270 177.584 -0.004 0.000 1.089 65 A CA 0.018 52.052 52.037 -0.005 0.000 0.790 65 A CB 0.166 19.160 19.000 -0.010 0.000 1.042 65 A HN 0.242 nan 8.150 nan 0.000 0.497 66 K N 1.046 121.443 120.400 -0.004 0.000 2.323 66 K HA 0.606 4.926 4.320 0.000 0.000 0.259 66 K C -1.369 175.220 176.600 -0.018 0.000 0.947 66 K CA -0.340 55.948 56.287 0.001 0.000 0.819 66 K CB 0.752 33.263 32.500 0.017 0.000 1.109 66 K HN 0.616 nan 8.250 nan 0.000 0.429 67 I N 4.064 124.620 120.570 -0.024 0.000 2.392 67 I HA 0.318 4.488 4.170 0.000 0.000 0.295 67 I C -0.744 175.334 176.117 -0.065 0.000 0.985 67 I CA -1.187 60.078 61.300 -0.059 0.000 1.221 67 I CB 1.944 39.907 38.000 -0.061 0.000 1.366 67 I HN 0.254 nan 8.210 nan 0.000 0.467 68 V N 4.576 124.406 119.914 -0.140 0.000 2.482 68 V HA 0.250 4.370 4.120 0.000 0.000 0.295 68 V C -0.681 175.226 176.094 -0.311 0.000 1.026 68 V CA -0.624 61.550 62.300 -0.209 0.000 0.856 68 V CB 1.908 33.507 31.823 -0.373 0.000 1.001 68 V HN 0.624 nan 8.190 nan 0.000 0.424 69 D N 6.534 126.783 120.400 -0.252 0.000 2.280 69 D HA 0.354 4.994 4.640 0.000 0.000 0.243 69 D C -1.716 174.316 176.300 -0.446 0.000 1.129 69 D CA -1.985 51.827 54.000 -0.313 0.000 0.848 69 D CB 2.569 43.268 40.800 -0.167 0.000 1.107 69 D HN 0.198 nan 8.370 nan 0.000 0.471 70 P HA -0.120 nan 4.420 nan 0.000 0.223 70 P C 0.716 177.773 177.300 -0.404 0.000 1.144 70 P CA 1.199 63.669 63.100 -1.050 0.000 0.783 70 P CB 0.124 31.356 31.700 -0.780 0.000 0.771 71 K N -1.395 118.886 120.400 -0.198 0.000 2.358 71 K HA 0.163 4.483 4.320 0.000 0.000 0.197 71 K C 0.831 177.405 176.600 -0.043 0.000 1.025 71 K CA 0.823 57.066 56.287 -0.074 0.000 1.104 71 K CB -0.231 32.250 32.500 -0.032 0.000 0.855 71 K HN 0.096 nan 8.250 nan 0.000 0.531 72 T N -3.849 110.676 114.554 -0.047 0.000 3.046 72 T HA 0.095 4.445 4.350 0.000 0.000 0.270 72 T C 0.094 174.813 174.700 0.031 0.000 0.920 72 T CA -0.577 61.517 62.100 -0.010 0.000 0.874 72 T CB -0.556 68.302 68.868 -0.016 0.000 1.214 72 T HN 0.239 nan 8.240 nan 0.000 0.536 73 Y N 3.265 123.494 120.300 -0.119 0.000 2.712 73 Y HA 0.092 4.642 4.550 0.000 0.000 0.333 73 Y C 1.617 177.482 175.900 -0.059 0.000 1.225 73 Y CA 0.035 58.084 58.100 -0.085 0.000 1.499 73 Y CB 0.728 39.142 38.460 -0.076 0.000 1.288 73 Y HN 0.250 nan 8.280 nan 0.000 0.575 74 E N 3.173 123.096 120.200 -0.462 0.000 2.065 74 E HA -0.269 4.081 4.350 0.000 0.000 0.201 74 E C 1.021 177.424 176.600 -0.328 0.000 1.016 74 E CA 1.931 58.103 56.400 -0.380 0.000 0.818 74 E CB -0.144 29.305 29.700 -0.418 0.000 0.749 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 K N 0.992 121.068 120.400 -0.539 0.000 2.522 75 K HA 0.027 4.347 4.320 0.000 0.000 0.194 75 K C 1.602 178.116 176.600 -0.144 0.000 1.026 75 K CA 0.010 56.136 56.287 -0.269 0.000 1.119 75 K CB 0.072 32.421 32.500 -0.251 0.000 0.856 75 K HN 0.054 nan 8.250 nan 0.000 0.513 76 K N 1.742 122.141 120.400 -0.001 0.000 2.059 76 K HA -0.240 4.080 4.320 0.000 0.000 0.212 76 K C 1.125 177.829 176.600 0.173 0.000 1.050 76 K CA 1.944 58.329 56.287 0.162 0.000 0.927 76 K CB 0.093 32.683 32.500 0.150 0.000 0.714 76 K HN 0.186 nan 8.250 nan 0.000 0.447 77 D N 0.079 120.544 120.400 0.108 0.000 2.117 77 D HA -0.185 4.455 4.640 0.000 0.000 0.197 77 D C 1.836 178.234 176.300 0.164 0.000 0.987 77 D CA 1.024 55.094 54.000 0.117 0.000 0.829 77 D CB -0.096 40.746 40.800 0.069 0.000 0.961 77 D HN 0.438 nan 8.370 nan 0.000 0.460 78 E N -0.094 120.210 120.200 0.174 0.000 2.097 78 E HA -0.222 4.128 4.350 0.000 0.000 0.196 78 E C 1.967 178.767 176.600 0.334 0.000 1.000 78 E CA 1.044 57.583 56.400 0.232 0.000 0.804 78 E CB -0.002 29.845 29.700 0.246 0.000 0.740 78 E HN 0.265 nan 8.360 nan 0.000 0.454 79 Y N 0.384 120.736 120.300 0.086 0.000 2.242 79 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 79 Y C 2.149 178.127 175.900 0.130 0.000 1.137 79 Y CA 0.708 58.835 58.100 0.045 0.000 1.181 79 Y CB -0.304 38.110 38.460 -0.078 0.000 0.989 79 Y HN 0.123 nan 8.280 nan 0.000 0.527 80 I N -0.090 120.681 120.570 0.334 0.000 2.202 80 I HA -0.324 3.846 4.170 0.000 0.000 0.242 80 I C 1.753 178.046 176.117 0.294 0.000 1.091 80 I CA 1.554 63.026 61.300 0.286 0.000 1.368 80 I CB -0.505 37.620 38.000 0.208 0.000 1.058 80 I HN 0.267 nan 8.210 nan 0.000 0.410 81 N N 1.120 119.962 118.700 0.237 0.000 2.104 81 N HA -0.178 4.562 4.740 0.000 0.000 0.190 81 N C 1.997 177.645 175.510 0.229 0.000 1.024 81 N CA 1.203 54.391 53.050 0.230 0.000 0.853 81 N CB -0.251 38.337 38.487 0.168 0.000 1.008 81 N HN 0.334 nan 8.380 nan 0.000 0.424 82 A N 1.131 124.062 122.820 0.185 0.000 1.877 82 A HA -0.175 4.145 4.320 0.000 0.000 0.216 82 A C 2.006 179.673 177.584 0.138 0.000 1.186 82 A CA 1.157 53.266 52.037 0.119 0.000 0.620 82 A CB -0.951 18.082 19.000 0.056 0.000 0.822 82 A HN 0.385 nan 8.150 nan 0.000 0.443 83 F N -0.992 119.008 119.950 0.082 0.000 2.186 83 F HA -0.151 4.376 4.527 0.000 0.000 0.299 83 F C 2.093 177.969 175.800 0.126 0.000 1.090 83 F CA 1.665 59.722 58.000 0.095 0.000 1.307 83 F CB -0.479 38.600 39.000 0.131 0.000 1.019 83 F HN 0.391 nan 8.300 nan 0.000 0.489 84 Y N 1.603 121.947 120.300 0.074 0.000 2.128 84 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 84 Y C 2.309 178.143 175.900 -0.110 0.000 1.154 84 Y CA 2.109 60.190 58.100 -0.031 0.000 1.149 84 Y CB -0.680 37.808 38.460 0.048 0.000 0.976 84 Y HN 0.059 nan 8.280 nan 0.000 0.505 85 E N 0.527 120.603 120.200 -0.206 0.000 2.058 85 E HA -0.216 4.134 4.350 0.000 0.000 0.194 85 E C 2.411 178.857 176.600 -0.256 0.000 0.997 85 E CA 1.688 57.931 56.400 -0.262 0.000 0.801 85 E CB -0.803 28.849 29.700 -0.079 0.000 0.746 85 E HN 0.544 nan 8.360 nan 0.000 0.450 86 L N -0.055 121.027 121.223 -0.235 0.000 1.994 86 L HA -0.130 4.210 4.340 0.000 0.000 0.208 86 L C 2.356 179.044 176.870 -0.304 0.000 1.071 86 L CA 1.097 55.797 54.840 -0.233 0.000 0.745 86 L CB -0.187 41.738 42.059 -0.223 0.000 0.892 86 L HN -0.035 nan 8.230 nan 0.000 0.431 87 R N -0.074 120.120 120.500 -0.510 0.000 2.334 87 R HA 0.012 4.352 4.340 0.000 0.000 0.220 87 R C 1.777 177.893 176.300 -0.306 0.000 0.917 87 R CA 0.263 56.092 56.100 -0.452 0.000 1.073 87 R CB -0.211 29.608 30.300 -0.802 0.000 1.056 87 R HN 0.154 nan 8.270 nan 0.000 0.506 88 K N -0.402 119.747 120.400 -0.419 0.000 2.020 88 K HA -0.204 4.116 4.320 0.000 0.000 0.212 88 K C 0.344 176.695 176.600 -0.414 0.000 1.050 88 K CA 1.862 57.789 56.287 -0.598 0.000 0.929 88 K CB -0.093 31.895 32.500 -0.854 0.000 0.714 88 K HN 0.357 nan 8.250 nan 0.000 0.443 89 H N -0.812 118.153 119.070 -0.176 0.000 2.567 89 H HA 0.133 4.689 4.556 0.000 0.000 0.294 89 H C 0.014 175.303 175.328 -0.064 0.000 1.050 89 H CA 0.141 56.130 56.048 -0.098 0.000 1.168 89 H CB 0.582 30.289 29.762 -0.092 0.000 1.422 89 H HN 0.024 nan 8.280 nan 0.000 0.562 90 K N -0.529 119.872 120.400 0.003 0.000 2.564 90 K HA 0.293 4.613 4.320 0.000 0.000 0.205 90 K C 0.841 177.451 176.600 0.018 0.000 1.053 90 K CA 0.340 56.634 56.287 0.013 0.000 1.072 90 K CB 1.146 33.646 32.500 0.001 0.000 0.822 90 K HN 0.306 nan 8.250 nan 0.000 0.497 91 G N 0.592 109.399 108.800 0.012 0.000 2.141 91 G HA2 -0.187 3.773 3.960 0.000 0.000 0.231 91 G HA3 -0.187 3.773 3.960 0.000 0.000 0.231 91 G C -0.209 174.722 174.900 0.051 0.000 0.984 91 G CA -0.444 44.674 45.100 0.029 0.000 0.660 91 G HN 0.141 nan 8.290 nan 0.000 0.525 92 I N 2.736 123.340 120.570 0.058 0.000 2.315 92 I HA 0.355 4.525 4.170 0.000 0.000 0.291 92 I C 1.369 177.613 176.117 0.211 0.000 1.006 92 I CA -0.102 61.272 61.300 0.123 0.000 1.265 92 I CB 0.449 38.524 38.000 0.124 0.000 1.387 92 I HN 0.308 nan 8.210 nan 0.000 0.475 93 T N 3.043 117.693 114.554 0.159 0.000 2.816 93 T HA 0.247 4.598 4.350 0.000 0.000 0.282 93 T C 1.147 175.847 174.700 -0.000 0.000 0.993 93 T CA -0.668 61.492 62.100 0.101 0.000 0.994 93 T CB 1.372 70.257 68.868 0.028 0.000 1.025 93 T HN 0.422 nan 8.240 nan 0.000 0.529 94 L N 0.853 121.884 121.223 -0.320 0.000 2.131 94 L HA -0.057 4.283 4.340 0.000 0.000 0.210 94 L C 2.626 179.421 176.870 -0.125 0.000 1.092 94 L CA 1.775 56.351 54.840 -0.440 0.000 0.759 94 L CB -1.006 40.726 42.059 -0.544 0.000 0.903 94 L HN 0.861 nan 8.230 nan 0.000 0.435 95 E N -1.018 119.137 120.200 -0.074 0.000 2.107 95 E HA -0.219 4.131 4.350 0.000 0.000 0.191 95 E C 1.741 178.351 176.600 0.017 0.000 0.982 95 E CA 1.592 57.979 56.400 -0.022 0.000 0.809 95 E CB -0.922 28.765 29.700 -0.022 0.000 0.756 95 E HN 0.695 nan 8.360 nan 0.000 0.459 96 N N 1.550 120.275 118.700 0.042 0.000 2.104 96 N HA -0.126 4.614 4.740 0.000 0.000 0.190 96 N C 2.058 177.637 175.510 0.115 0.000 1.024 96 N CA 1.304 54.398 53.050 0.074 0.000 0.853 96 N CB -0.193 38.358 38.487 0.106 0.000 1.008 96 N HN 0.267 nan 8.380 nan 0.000 0.424 97 A N 1.227 124.163 122.820 0.195 0.000 1.940 97 A HA -0.089 4.231 4.320 0.000 0.000 0.219 97 A C 2.325 179.997 177.584 0.148 0.000 1.176 97 A CA 1.775 54.001 52.037 0.315 0.000 0.631 97 A CB -0.819 18.433 19.000 0.420 0.000 0.814 97 A HN 0.374 nan 8.150 nan 0.000 0.446 98 A N -0.372 122.502 122.820 0.091 0.000 1.877 98 A HA -0.151 4.170 4.320 0.000 0.000 0.216 98 A C 2.003 179.602 177.584 0.024 0.000 1.186 98 A CA 2.167 54.242 52.037 0.064 0.000 0.620 98 A CB -0.507 18.517 19.000 0.040 0.000 0.822 98 A HN 0.512 nan 8.150 nan 0.000 0.443 99 E N 0.346 120.546 120.200 -0.000 0.000 2.051 99 E HA -0.140 4.210 4.350 0.000 0.000 0.192 99 E C 1.699 178.239 176.600 -0.099 0.000 0.991 99 E CA 1.574 57.953 56.400 -0.036 0.000 0.799 99 E CB -0.435 29.246 29.700 -0.032 0.000 0.748 99 E HN 0.627 nan 8.360 nan 0.000 0.449 100 I N -0.284 120.192 120.570 -0.157 0.000 2.286 100 I HA -0.206 3.964 4.170 0.000 0.000 0.248 100 I C 1.964 177.830 176.117 -0.419 0.000 1.115 100 I CA 0.872 61.944 61.300 -0.381 0.000 1.392 100 I CB -0.143 37.573 38.000 -0.473 0.000 1.065 100 I HN 0.178 nan 8.210 nan 0.000 0.418 101 M N 0.418 119.877 119.600 -0.234 0.000 2.628 101 M HA -0.023 4.457 4.480 0.000 0.000 0.232 101 M C 2.025 178.426 176.300 0.168 0.000 1.128 101 M CA 0.672 55.959 55.300 -0.021 0.000 1.040 101 M CB -0.706 31.941 32.600 0.079 0.000 1.608 101 M HN 0.238 nan 8.290 nan 0.000 0.507 102 S N -2.257 113.470 115.700 0.045 0.000 2.501 102 S HA 0.020 4.490 4.470 0.000 0.000 0.220 102 S C 0.867 175.506 174.600 0.064 0.000 0.997 102 S CA -0.314 57.916 58.200 0.050 0.000 0.919 102 S CB -0.366 62.833 63.200 -0.001 0.000 0.778 102 S HN 0.540 nan 8.310 nan 0.000 0.523 103 D N 0.399 120.815 120.400 0.027 0.000 2.424 103 D HA 0.018 4.658 4.640 0.000 0.000 0.244 103 D C 0.560 177.024 176.300 0.274 0.000 1.134 103 D CA -0.148 53.879 54.000 0.044 0.000 0.881 103 D CB 0.433 41.217 40.800 -0.027 0.000 1.191 103 D HN 0.406 nan 8.370 nan 0.000 0.445 104 Y N 1.860 122.212 120.300 0.087 0.000 2.145 104 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 104 Y C 2.340 178.313 175.900 0.122 0.000 1.145 104 Y CA 0.195 58.345 58.100 0.082 0.000 1.148 104 Y CB 0.144 38.634 38.460 0.050 0.000 0.981 104 Y HN 0.287 nan 8.280 nan 0.000 0.507 105 V N -0.801 119.257 119.914 0.241 0.000 2.237 105 V HA -0.340 3.780 4.120 0.000 0.000 0.245 105 V C 1.815 177.973 176.094 0.107 0.000 1.046 105 V CA 1.821 64.171 62.300 0.084 0.000 1.007 105 V CB -1.083 30.671 31.823 -0.117 0.000 0.638 105 V HN 0.320 nan 8.190 nan 0.000 0.445 106 Y N -0.711 119.602 120.300 0.020 0.000 2.151 106 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 106 Y C 2.305 178.230 175.900 0.042 0.000 1.166 106 Y CA 2.313 60.406 58.100 -0.012 0.000 1.163 106 Y CB -0.662 37.743 38.460 -0.091 0.000 0.974 106 Y HN 0.213 nan 8.280 nan 0.000 0.511 107 F N -0.364 119.686 119.950 0.166 0.000 2.113 107 F HA -0.176 4.351 4.527 0.000 0.000 0.297 107 F C 2.378 178.241 175.800 0.105 0.000 1.103 107 F CA 1.277 59.376 58.000 0.165 0.000 1.248 107 F CB -0.633 38.466 39.000 0.164 0.000 0.999 107 F HN -0.018 nan 8.300 nan 0.000 0.475 108 A N -0.365 122.603 122.820 0.247 0.000 1.908 108 A HA -0.176 4.144 4.320 0.000 0.000 0.218 108 A C 2.270 179.844 177.584 -0.015 0.000 1.181 108 A CA 2.053 54.152 52.037 0.103 0.000 0.627 108 A CB -1.397 17.652 19.000 0.082 0.000 0.818 108 A HN 0.257 nan 8.150 nan 0.000 0.445 109 V N -0.744 119.143 119.914 -0.045 0.000 2.490 109 V HA -0.254 3.866 4.120 0.000 0.000 0.250 109 V C 2.526 178.537 176.094 -0.139 0.000 1.061 109 V CA 2.216 64.458 62.300 -0.096 0.000 1.064 109 V CB -0.595 31.146 31.823 -0.136 0.000 0.670 109 V HN 0.662 nan 8.190 nan 0.000 0.461 110 M N -0.890 118.588 119.600 -0.203 0.000 2.229 110 M HA -0.072 4.409 4.480 0.000 0.000 0.264 110 M C 1.932 177.935 176.300 -0.495 0.000 1.063 110 M CA 1.750 56.822 55.300 -0.379 0.000 1.114 110 M CB -0.485 31.775 32.600 -0.567 0.000 1.387 110 M HN 0.196 nan 8.290 nan 0.000 0.420 111 M N -0.883 118.512 119.600 -0.343 0.000 2.117 111 M HA -0.146 4.334 4.480 0.000 0.000 0.262 111 M C 2.143 178.380 176.300 -0.104 0.000 1.065 111 M CA 1.769 56.970 55.300 -0.165 0.000 1.114 111 M CB -0.674 31.922 32.600 -0.007 0.000 1.361 111 M HN 0.444 nan 8.290 nan 0.000 0.408 112 A N 0.388 123.154 122.820 -0.091 0.000 1.933 112 A HA -0.210 4.110 4.320 0.000 0.000 0.218 112 A C 2.040 179.580 177.584 -0.074 0.000 1.175 112 A CA 2.041 54.041 52.037 -0.062 0.000 0.628 112 A CB -0.541 18.429 19.000 -0.051 0.000 0.814 112 A HN 0.418 nan 8.150 nan 0.000 0.444 113 K N -0.034 120.299 120.400 -0.110 0.000 2.148 113 K HA 0.033 4.353 4.320 0.000 0.000 0.204 113 K C 1.211 177.752 176.600 -0.098 0.000 1.050 113 K CA 1.400 57.627 56.287 -0.101 0.000 0.942 113 K CB -0.350 32.081 32.500 -0.115 0.000 0.724 113 K HN 0.440 nan 8.250 nan 0.000 0.446 114 L N -1.149 119.995 121.223 -0.132 0.000 2.667 114 L HA 0.351 4.691 4.340 0.000 0.000 0.232 114 L C 1.118 177.976 176.870 -0.020 0.000 1.138 114 L CA 0.210 54.998 54.840 -0.086 0.000 0.921 114 L CB 0.440 42.416 42.059 -0.139 0.000 1.180 114 L HN 0.573 nan 8.230 nan 0.000 0.487 115 G N -0.269 108.520 108.800 -0.018 0.000 2.279 115 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 115 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 115 G C 0.938 175.857 174.900 0.032 0.000 1.015 115 G CA 0.161 45.267 45.100 0.009 0.000 0.621 115 G HN 0.291 nan 8.290 nan 0.000 0.506 116 E N 0.088 120.325 120.200 0.062 0.000 2.219 116 E HA 0.035 4.385 4.350 0.000 0.000 0.198 116 E C 1.066 177.700 176.600 0.056 0.000 0.998 116 E CA 1.489 57.946 56.400 0.094 0.000 0.818 116 E CB 0.011 29.811 29.700 0.167 0.000 0.741 116 E HN 0.540 nan 8.360 nan 0.000 0.477 117 V N 1.239 121.170 119.914 0.029 0.000 2.925 117 V HA 0.099 4.219 4.120 0.000 0.000 0.311 117 V C 0.383 176.477 176.094 -0.001 0.000 1.104 117 V CA -0.651 61.656 62.300 0.013 0.000 0.954 117 V CB 2.448 34.275 31.823 0.007 0.000 1.022 117 V HN -0.122 nan 8.190 nan 0.000 0.427 118 D N 1.843 122.242 120.400 -0.002 0.000 2.327 118 D HA 0.277 4.917 4.640 0.000 0.000 0.205 118 D C 0.609 176.902 176.300 -0.011 0.000 0.989 118 D CA 1.243 55.239 54.000 -0.006 0.000 0.873 118 D CB 1.376 42.173 40.800 -0.004 0.000 0.955 118 D HN 0.757 nan 8.370 nan 0.000 0.515 119 G N -0.435 108.358 108.800 -0.012 0.000 2.523 119 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 119 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 119 G C -1.839 173.051 174.900 -0.016 0.000 1.450 119 G CA -0.488 44.602 45.100 -0.016 0.000 0.790 119 G HN -0.065 nan 8.290 nan 0.000 0.496 120 V N -0.318 119.583 119.914 -0.021 0.000 2.709 120 V HA 0.721 4.841 4.120 0.000 0.000 0.308 120 V C -0.493 175.587 176.094 -0.022 0.000 1.062 120 V CA -0.738 61.549 62.300 -0.021 0.000 0.901 120 V CB 1.869 33.673 31.823 -0.031 0.000 1.003 120 V HN 0.711 nan 8.190 nan 0.000 0.425 121 V N 3.044 122.949 119.914 -0.015 0.000 2.487 121 V HA 0.844 4.964 4.120 0.000 0.000 0.298 121 V C -0.107 175.983 176.094 -0.006 0.000 1.028 121 V CA -0.010 62.282 62.300 -0.014 0.000 0.860 121 V CB 1.799 33.617 31.823 -0.009 0.000 0.991 121 V HN 0.971 nan 8.190 nan 0.000 0.427 122 S N 2.330 118.024 115.700 -0.009 0.000 2.672 122 S HA 0.772 5.242 4.470 0.000 0.000 0.271 122 S C 0.419 175.031 174.600 0.021 0.000 1.171 122 S CA 0.651 58.854 58.200 0.006 0.000 0.817 122 S CB 1.652 64.829 63.200 -0.039 0.000 1.150 122 S HN 1.946 nan 8.310 nan 0.000 0.478 123 G N 0.189 109.032 108.800 0.071 0.000 2.192 123 G HA2 -0.078 3.882 3.960 0.000 0.000 0.193 123 G HA3 -0.078 3.882 3.960 0.000 0.000 0.193 123 G C 1.033 175.993 174.900 0.101 0.000 0.999 123 G CA 0.690 45.846 45.100 0.095 0.000 0.659 123 G HN 1.396 nan 8.290 nan 0.000 0.503 124 A N 0.085 122.963 122.820 0.096 0.000 1.972 124 A HA 0.522 4.842 4.320 0.000 0.000 0.219 124 A C 2.140 179.762 177.584 0.063 0.000 1.169 124 A CA 2.387 54.467 52.037 0.071 0.000 0.635 124 A CB -0.233 18.804 19.000 0.062 0.000 0.810 124 A HN 1.883 nan 8.150 nan 0.000 0.446 125 A N -1.457 121.416 122.820 0.089 0.000 2.594 125 A HA 0.554 4.874 4.320 0.000 0.000 0.292 125 A C -0.207 177.267 177.584 -0.184 0.000 1.026 125 A CA -0.340 51.681 52.037 -0.026 0.000 0.983 125 A CB 0.074 19.041 19.000 -0.054 0.000 1.233 125 A HN 0.508 nan 8.150 nan 0.000 0.519 126 H N -0.461 118.624 119.070 0.024 0.000 2.961 126 H HA 0.508 5.064 4.556 0.000 0.000 0.371 126 H C 0.249 175.591 175.328 0.025 0.000 1.190 126 H CA -0.035 56.029 56.048 0.026 0.000 1.138 126 H CB 1.765 31.547 29.762 0.033 0.000 1.816 126 H HN 0.243 nan 8.280 nan 0.000 0.551 127 S N 0.462 116.252 115.700 0.149 0.000 2.579 127 S HA 0.025 4.495 4.470 0.000 0.000 0.275 127 S C 0.919 175.576 174.600 0.094 0.000 1.345 127 S CA -0.127 58.131 58.200 0.096 0.000 1.031 127 S CB 1.161 64.405 63.200 0.074 0.000 0.892 127 S HN 0.639 nan 8.310 nan 0.000 0.529 128 S N 2.118 117.857 115.700 0.066 0.000 2.370 128 S HA -0.156 4.314 4.470 0.000 0.000 0.226 128 S C 2.295 176.921 174.600 0.043 0.000 1.033 128 S CA 1.566 59.796 58.200 0.049 0.000 1.011 128 S CB -0.862 62.365 63.200 0.044 0.000 0.852 128 S HN 0.980 nan 8.310 nan 0.000 0.457 129 S N 1.768 117.498 115.700 0.050 0.000 2.419 129 S HA -0.113 4.357 4.470 0.000 0.000 0.233 129 S C 1.229 175.861 174.600 0.052 0.000 1.016 129 S CA 1.128 59.356 58.200 0.048 0.000 0.974 129 S CB -0.422 62.809 63.200 0.052 0.000 0.786 129 S HN 0.317 nan 8.310 nan 0.000 0.492 130 D N 1.479 121.923 120.400 0.073 0.000 2.224 130 D HA 0.036 4.676 4.640 0.000 0.000 0.205 130 D C 1.819 178.129 176.300 0.017 0.000 0.965 130 D CA 1.182 55.237 54.000 0.091 0.000 0.852 130 D CB -0.433 40.467 40.800 0.167 0.000 0.947 130 D HN 0.453 nan 8.370 nan 0.000 0.494 131 T N 0.708 115.260 114.554 -0.005 0.000 2.896 131 T HA -0.052 4.298 4.350 0.000 0.000 0.263 131 T C 1.851 176.504 174.700 -0.079 0.000 1.050 131 T CA 0.229 62.288 62.100 -0.067 0.000 1.140 131 T CB -0.043 68.805 68.868 -0.033 0.000 0.877 131 T HN 0.038 nan 8.240 nan 0.000 0.457 132 L N 1.505 122.705 121.223 -0.039 0.000 2.093 132 L HA 0.158 4.498 4.340 0.000 0.000 0.208 132 L C 2.452 179.290 176.870 -0.054 0.000 1.085 132 L CA 1.604 56.422 54.840 -0.036 0.000 0.755 132 L CB -0.503 41.554 42.059 -0.004 0.000 0.904 132 L HN 0.022 nan 8.230 nan 0.000 0.435 133 R N 0.032 120.505 120.500 -0.044 0.000 2.096 133 R HA -0.144 4.196 4.340 0.000 0.000 0.240 133 R C -0.614 175.602 176.300 -0.140 0.000 1.139 133 R CA 2.231 58.314 56.100 -0.029 0.000 0.952 133 R CB -1.475 28.860 30.300 0.059 0.000 0.854 133 R HN 0.320 nan 8.270 nan 0.000 0.436 134 P HA -0.037 nan 4.420 nan 0.000 0.217 134 P C 0.747 177.892 177.300 -0.257 0.000 1.150 134 P CA 1.884 64.610 63.100 -0.623 0.000 0.832 134 P CB -0.108 31.053 31.700 -0.900 0.000 0.787 135 A N -0.338 122.373 122.820 -0.181 0.000 1.858 135 A HA -0.154 4.166 4.320 0.000 0.000 0.216 135 A C 2.373 179.923 177.584 -0.056 0.000 1.190 135 A CA 1.958 53.935 52.037 -0.100 0.000 0.617 135 A CB -1.732 17.223 19.000 -0.076 0.000 0.827 135 A HN 0.033 nan 8.150 nan 0.000 0.443 136 V N 0.066 119.956 119.914 -0.041 0.000 2.490 136 V HA -0.285 3.835 4.120 0.000 0.000 0.250 136 V C 2.580 178.675 176.094 0.001 0.000 1.061 136 V CA 2.249 64.542 62.300 -0.012 0.000 1.064 136 V CB -0.803 31.021 31.823 0.002 0.000 0.670 136 V HN 0.649 nan 8.190 nan 0.000 0.461 137 Q N -1.062 118.747 119.800 0.015 0.000 2.212 137 Q HA 0.085 4.425 4.340 0.000 0.000 0.199 137 Q C 2.048 178.078 176.000 0.049 0.000 0.950 137 Q CA 1.162 56.998 55.803 0.054 0.000 0.863 137 Q CB 0.190 29.025 28.738 0.161 0.000 0.944 137 Q HN 0.583 nan 8.270 nan 0.000 0.465 138 I N -1.002 119.595 120.570 0.044 0.000 3.098 138 I HA -0.102 4.068 4.170 0.000 0.000 0.241 138 I C 2.042 178.153 176.117 -0.010 0.000 1.081 138 I CA 0.299 61.625 61.300 0.043 0.000 1.487 138 I CB -0.081 37.948 38.000 0.047 0.000 1.366 138 I HN -0.087 nan 8.210 nan 0.000 0.463 139 V N 0.272 120.167 119.914 -0.031 0.000 2.379 139 V HA -0.121 3.999 4.120 0.000 0.000 0.245 139 V C 0.648 176.728 176.094 -0.024 0.000 1.044 139 V CA 1.053 63.332 62.300 -0.036 0.000 1.036 139 V CB -0.702 31.095 31.823 -0.043 0.000 0.664 139 V HN 0.450 nan 8.190 nan 0.000 0.453 140 K N -1.187 119.201 120.400 -0.019 0.000 1.154 140 K HA -0.200 4.120 4.320 0.000 0.000 0.809 140 K C 0.269 176.864 176.600 -0.008 0.000 2.382 140 K CA 0.603 56.882 56.287 -0.012 0.000 1.525 140 K CB -1.073 31.419 32.500 -0.014 0.000 2.768 140 K HN 0.404 nan 8.250 nan 0.000 0.182 141 T N 0.161 114.714 114.554 -0.002 0.000 2.934 141 T HA 0.279 4.630 4.350 0.000 0.000 0.321 141 T C 0.400 175.100 174.700 0.001 0.000 1.080 141 T CA 0.322 62.424 62.100 0.004 0.000 1.132 141 T CB 0.340 69.211 68.868 0.005 0.000 1.039 141 T HN 0.602 nan 8.240 nan 0.000 0.543 142 A N 4.353 127.177 122.820 0.006 0.000 2.313 142 A HA 0.401 4.721 4.320 0.000 0.000 0.261 142 A C 1.618 179.203 177.584 0.002 0.000 1.090 142 A CA -0.549 51.490 52.037 0.004 0.000 0.807 142 A CB 0.307 19.312 19.000 0.008 0.000 1.055 142 A HN 0.954 nan 8.150 nan 0.000 0.492 143 K N 1.081 121.481 120.400 -0.001 0.000 2.127 143 K HA -0.184 4.136 4.320 0.000 0.000 0.208 143 K C 1.574 178.173 176.600 -0.001 0.000 1.047 143 K CA 2.027 58.313 56.287 -0.002 0.000 0.927 143 K CB -0.928 31.570 32.500 -0.003 0.000 0.716 143 K HN 0.720 nan 8.250 nan 0.000 0.450 144 G N 1.101 109.902 108.800 0.001 0.000 2.570 144 G HA2 0.220 4.180 3.960 0.000 0.000 0.209 144 G HA3 0.220 4.180 3.960 0.000 0.000 0.209 144 G C 0.370 175.273 174.900 0.005 0.000 1.168 144 G CA 0.264 45.365 45.100 0.002 0.000 0.831 144 G HN 0.495 nan 8.290 nan 0.000 0.564 145 A N 0.585 123.410 122.820 0.008 0.000 2.598 145 A HA 0.437 4.757 4.320 0.000 0.000 0.239 145 A C 1.682 179.274 177.584 0.013 0.000 1.032 145 A CA 0.902 52.946 52.037 0.013 0.000 0.760 145 A CB 0.335 19.346 19.000 0.018 0.000 0.946 145 A HN 1.078 nan 8.150 nan 0.000 0.512 146 A N 2.258 125.088 122.820 0.016 0.000 2.081 146 A HA 0.445 4.765 4.320 0.000 0.000 0.214 146 A C 0.516 178.112 177.584 0.020 0.000 1.158 146 A CA 1.474 53.520 52.037 0.015 0.000 0.724 146 A CB -0.389 18.620 19.000 0.015 0.000 0.826 146 A HN 1.661 nan 8.150 nan 0.000 0.463 147 L N -5.535 115.704 121.223 0.027 0.000 2.720 147 L HA 0.854 5.194 4.340 0.000 0.000 0.261 147 L C -0.325 176.570 176.870 0.041 0.000 1.046 147 L CA -1.252 53.608 54.840 0.032 0.000 0.886 147 L CB 0.748 42.829 42.059 0.036 0.000 1.493 147 L HN 0.074 nan 8.230 nan 0.000 0.407 148 A N 0.409 123.253 122.820 0.041 0.000 2.322 148 A HA 0.948 5.268 4.320 0.000 0.000 0.269 148 A C 0.244 177.868 177.584 0.068 0.000 1.094 148 A CA 0.549 52.616 52.037 0.050 0.000 0.807 148 A CB 0.303 19.324 19.000 0.035 0.000 1.047 148 A HN 1.562 nan 8.150 nan 0.000 0.487 149 S N -0.635 115.120 115.700 0.093 0.000 2.727 149 S HA 0.858 5.328 4.470 0.000 0.000 0.278 149 S C -0.644 174.042 174.600 0.143 0.000 1.186 149 S CA -0.161 58.110 58.200 0.118 0.000 0.836 149 S CB 1.062 64.345 63.200 0.139 0.000 1.186 149 S HN 2.308 nan 8.310 nan 0.000 0.499 150 A N 0.482 123.402 122.820 0.167 0.000 2.475 150 A HA 0.950 5.270 4.320 0.000 0.000 0.301 150 A C -1.008 176.709 177.584 0.221 0.000 1.059 150 A CA -0.861 51.233 52.037 0.095 0.000 0.710 150 A CB 0.911 19.919 19.000 0.012 0.000 1.288 150 A HN 1.856 nan 8.150 nan 0.000 0.408 151 F N -1.123 118.804 119.950 -0.038 0.000 2.686 151 F HA 0.891 5.418 4.527 0.000 0.000 0.311 151 F C -1.957 173.757 175.800 -0.143 0.000 1.128 151 F CA -1.714 56.333 58.000 0.078 0.000 0.946 151 F CB 1.075 40.149 39.000 0.123 0.000 1.336 151 F HN 0.360 nan 8.300 nan 0.000 0.457 152 F N 2.116 122.183 119.950 0.195 0.000 2.540 152 F HA 0.645 5.172 4.527 0.000 0.000 0.317 152 F C -0.620 175.236 175.800 0.093 0.000 1.104 152 F CA -0.885 57.072 58.000 -0.072 0.000 0.913 152 F CB 1.938 40.723 39.000 -0.359 0.000 1.170 152 F HN 0.306 nan 8.300 nan 0.000 0.450 153 I N 4.142 124.821 120.570 0.183 0.000 2.472 153 I HA 0.343 4.513 4.170 0.000 0.000 0.290 153 I C -0.288 175.825 176.117 -0.006 0.000 1.016 153 I CA -0.284 61.026 61.300 0.017 0.000 1.348 153 I CB 0.781 38.514 38.000 -0.445 0.000 1.417 153 I HN 0.338 nan 8.210 nan 0.000 0.521 154 I N 4.620 125.143 120.570 -0.078 0.000 2.534 154 I HA 0.269 4.439 4.170 0.000 0.000 0.288 154 I C -0.723 175.412 176.117 0.030 0.000 1.077 154 I CA -0.331 60.893 61.300 -0.128 0.000 1.051 154 I CB 1.811 39.530 38.000 -0.469 0.000 1.234 154 I HN 0.378 nan 8.210 nan 0.000 0.425 155 S N 5.209 120.942 115.700 0.055 0.000 2.601 155 S HA 0.379 4.849 4.470 0.000 0.000 0.312 155 S C -0.205 174.466 174.600 0.118 0.000 1.107 155 S CA -0.509 57.765 58.200 0.123 0.000 1.129 155 S CB 1.214 64.509 63.200 0.159 0.000 0.982 155 S HN 0.274 nan 8.310 nan 0.000 0.469 156 V N 5.987 126.011 119.914 0.183 0.000 2.555 156 V HA 0.142 4.263 4.120 0.000 0.000 0.286 156 V C -1.354 174.818 176.094 0.130 0.000 1.044 156 V CA -1.419 60.978 62.300 0.162 0.000 1.026 156 V CB 0.611 32.580 31.823 0.243 0.000 0.981 156 V HN 0.544 nan 8.190 nan 0.000 0.480 157 P HA -0.143 nan 4.420 nan 0.000 0.203 157 P C 0.294 177.632 177.300 0.064 0.000 1.002 157 P CA 1.144 64.287 63.100 0.071 0.000 0.964 157 P CB 0.107 31.840 31.700 0.056 0.000 0.727 158 D N -1.077 119.357 120.400 0.056 0.000 3.057 158 D HA 0.131 4.771 4.640 0.000 0.000 0.246 158 D C -0.645 175.672 176.300 0.028 0.000 1.238 158 D CA -0.016 54.005 54.000 0.035 0.000 0.949 158 D CB -1.093 39.722 40.800 0.025 0.000 1.086 158 D HN -0.016 nan 8.370 nan 0.000 0.487 159 C N 1.457 120.786 119.300 0.048 0.000 2.281 159 C HA 0.186 4.646 4.460 0.000 0.000 0.325 159 C C 1.714 176.684 174.990 -0.033 0.000 1.282 159 C CA -0.624 58.425 59.018 0.053 0.000 1.640 159 C CB 0.032 27.897 27.740 0.207 0.000 2.288 159 C HN 0.515 nan 8.230 nan 0.000 0.507 160 E N 3.227 123.298 120.200 -0.215 0.000 2.371 160 E HA -0.036 4.314 4.350 0.000 0.000 0.194 160 E C -0.353 176.127 176.600 -0.201 0.000 1.012 160 E CA 0.553 56.797 56.400 -0.259 0.000 0.860 160 E CB 0.075 29.554 29.700 -0.369 0.000 0.811 160 E HN 0.820 nan 8.360 nan 0.000 0.502 161 Y N 0.969 121.345 120.300 0.126 0.000 2.340 161 Y HA 0.420 4.970 4.550 0.000 0.000 0.327 161 Y C 1.613 177.481 175.900 -0.054 0.000 1.321 161 Y CA -0.123 58.065 58.100 0.147 0.000 1.433 161 Y CB 0.666 39.338 38.460 0.352 0.000 1.373 161 Y HN 0.138 nan 8.280 nan 0.000 0.538 162 G N 0.289 109.057 108.800 -0.053 0.000 2.598 162 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 162 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 162 G C -0.177 174.544 174.900 -0.298 0.000 1.289 162 G CA -0.073 44.649 45.100 -0.630 0.000 0.926 162 G HN 0.764 nan 8.290 nan 0.000 0.567 163 S N 1.210 116.740 115.700 -0.283 0.000 3.036 163 S HA 0.413 4.883 4.470 0.000 0.000 0.301 163 S C 0.536 175.092 174.600 -0.074 0.000 1.205 163 S CA 0.850 59.009 58.200 -0.069 0.000 0.999 163 S CB -0.756 62.502 63.200 0.096 0.000 1.337 163 S HN 0.754 nan 8.310 nan 0.000 0.515 164 D N 3.284 123.651 120.400 -0.055 0.000 2.686 164 D HA -0.194 4.446 4.640 0.000 0.000 0.235 164 D C 0.990 177.281 176.300 -0.015 0.000 1.160 164 D CA 1.437 55.422 54.000 -0.025 0.000 0.645 164 D CB -1.459 39.339 40.800 -0.003 0.000 1.039 164 D HN 1.121 nan 8.370 nan 0.000 0.423 165 G N -0.947 107.828 108.800 -0.041 0.000 2.148 165 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 165 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 165 G C 0.423 175.367 174.900 0.074 0.000 0.981 165 G CA 0.699 45.842 45.100 0.071 0.000 0.670 165 G HN 0.515 nan 8.290 nan 0.000 0.528 166 T N 0.218 114.694 114.554 -0.130 0.000 2.824 166 T HA 0.734 5.084 4.350 0.000 0.000 0.280 166 T C -0.619 173.940 174.700 -0.235 0.000 0.995 166 T CA -0.117 61.950 62.100 -0.054 0.000 1.009 166 T CB 1.341 70.186 68.868 -0.037 0.000 0.955 166 T HN 0.251 nan 8.240 nan 0.000 0.452 167 F N 1.185 121.164 119.950 0.049 0.000 2.650 167 F HA 0.695 5.222 4.527 0.000 0.000 0.320 167 F C -0.485 175.410 175.800 0.159 0.000 1.091 167 F CA -1.293 56.755 58.000 0.081 0.000 0.962 167 F CB 1.488 40.436 39.000 -0.087 0.000 1.363 167 F HN 0.337 nan 8.300 nan 0.000 0.482 168 L N 1.224 122.743 121.223 0.492 0.000 2.346 168 L HA 0.688 5.028 4.340 0.000 0.000 0.274 168 L C -1.833 175.451 176.870 0.690 0.000 1.007 168 L CA -0.528 54.597 54.840 0.475 0.000 0.818 168 L CB 1.361 43.661 42.059 0.402 0.000 1.284 168 L HN 0.412 nan 8.230 nan 0.000 0.424 169 F N 2.983 123.162 119.950 0.382 0.000 2.467 169 F HA 0.463 4.990 4.527 0.000 0.000 0.336 169 F C 0.682 176.802 175.800 0.533 0.000 1.123 169 F CA -1.323 56.986 58.000 0.514 0.000 0.964 169 F CB 1.884 41.202 39.000 0.531 0.000 1.136 169 F HN 0.546 nan 8.300 nan 0.000 0.447 170 A N 3.271 126.482 122.820 0.652 0.000 3.092 170 A HA 0.154 4.474 4.320 0.000 0.000 0.278 170 A C 0.347 178.209 177.584 0.464 0.000 1.956 170 A CA 0.340 52.655 52.037 0.463 0.000 1.501 170 A CB -1.327 17.858 19.000 0.309 0.000 0.977 170 A HN 0.740 nan 8.150 nan 0.000 0.607 171 D N 0.340 120.993 120.400 0.420 0.000 3.908 171 D HA -0.130 4.510 4.640 0.000 0.000 0.237 171 D C 0.123 176.617 176.300 0.323 0.000 1.091 171 D CA 1.276 55.477 54.000 0.335 0.000 1.147 171 D CB -0.881 40.062 40.800 0.239 0.000 0.857 171 D HN 0.423 nan 8.370 nan 0.000 0.410 172 S N 1.183 117.114 115.700 0.385 0.000 2.664 172 S HA 0.484 4.954 4.470 0.000 0.000 0.245 172 S C 1.083 175.937 174.600 0.424 0.000 1.019 172 S CA 0.117 58.505 58.200 0.313 0.000 0.996 172 S CB 1.444 64.838 63.200 0.323 0.000 0.878 172 S HN 0.622 nan 8.310 nan 0.000 0.493 173 G N 0.742 109.752 108.800 0.351 0.000 5.103 173 G HA2 0.397 4.357 3.960 0.000 0.000 0.233 173 G HA3 0.397 4.357 3.960 0.000 0.000 0.233 173 G C -0.161 174.834 174.900 0.158 0.000 0.910 173 G CA 0.087 45.368 45.100 0.302 0.000 0.763 173 G HN 0.316 nan 8.290 nan 0.000 0.290 174 M N -1.013 118.667 119.600 0.133 0.000 1.533 174 M HA 0.241 4.721 4.480 0.000 0.000 0.168 174 M C -0.914 175.438 176.300 0.087 0.000 1.480 174 M CA 0.299 55.655 55.300 0.093 0.000 0.709 174 M CB 0.304 32.948 32.600 0.074 0.000 1.632 174 M HN -0.168 nan 8.290 nan 0.000 0.633 175 V N 3.482 123.453 119.914 0.094 0.000 2.421 175 V HA 0.037 4.157 4.120 0.000 0.000 0.271 175 V C 0.610 176.754 176.094 0.083 0.000 1.031 175 V CA 0.559 62.908 62.300 0.082 0.000 1.032 175 V CB 0.462 32.336 31.823 0.085 0.000 1.009 175 V HN 0.546 nan 8.190 nan 0.000 0.477 176 E N 3.741 123.981 120.200 0.067 0.000 2.033 176 E HA 0.055 4.405 4.350 0.000 0.000 0.189 176 E C 0.510 177.144 176.600 0.056 0.000 0.979 176 E CA 0.977 57.413 56.400 0.060 0.000 0.802 176 E CB 0.142 29.871 29.700 0.049 0.000 0.763 176 E HN 0.628 nan 8.360 nan 0.000 0.449 177 M N 2.074 121.704 119.600 0.051 0.000 2.634 177 M HA 0.278 4.758 4.480 0.000 0.000 0.211 177 M C -2.494 173.834 176.300 0.047 0.000 1.019 177 M CA -1.649 53.679 55.300 0.046 0.000 0.834 177 M CB 1.422 34.044 32.600 0.037 0.000 1.376 177 M HN -0.131 nan 8.290 nan 0.000 0.465 178 P HA 0.120 nan 4.420 nan 0.000 0.271 178 P C -0.046 177.280 177.300 0.043 0.000 1.216 178 P CA 0.090 63.222 63.100 0.054 0.000 0.771 178 P CB 0.735 32.475 31.700 0.068 0.000 0.864 179 S N 1.350 117.071 115.700 0.035 0.000 2.617 179 S HA 0.086 4.556 4.470 0.000 0.000 0.259 179 S C 1.483 176.098 174.600 0.025 0.000 1.301 179 S CA -0.645 57.571 58.200 0.028 0.000 0.984 179 S CB 0.065 63.279 63.200 0.023 0.000 0.954 179 S HN 0.197 nan 8.310 nan 0.000 0.572 180 V N 1.580 121.505 119.914 0.018 0.000 2.332 180 V HA -0.180 3.940 4.120 0.000 0.000 0.248 180 V C 2.627 178.728 176.094 0.012 0.000 1.055 180 V CA 2.464 64.772 62.300 0.013 0.000 1.038 180 V CB -1.368 30.460 31.823 0.008 0.000 0.651 180 V HN 0.844 nan 8.190 nan 0.000 0.450 181 E N 0.052 120.260 120.200 0.013 0.000 2.051 181 E HA -0.193 4.157 4.350 0.000 0.000 0.192 181 E C 1.977 178.588 176.600 0.019 0.000 0.991 181 E CA 1.463 57.870 56.400 0.013 0.000 0.799 181 E CB -0.551 29.157 29.700 0.012 0.000 0.748 181 E HN 0.555 nan 8.360 nan 0.000 0.449 182 D N -0.110 120.305 120.400 0.025 0.000 2.123 182 D HA -0.128 4.512 4.640 0.000 0.000 0.196 182 D C 1.988 178.312 176.300 0.039 0.000 0.992 182 D CA 0.959 54.979 54.000 0.034 0.000 0.833 182 D CB -0.274 40.550 40.800 0.040 0.000 0.954 182 D HN 0.026 nan 8.370 nan 0.000 0.455 183 V N 1.271 121.207 119.914 0.037 0.000 2.343 183 V HA -0.230 3.890 4.120 0.000 0.000 0.247 183 V C 2.506 178.615 176.094 0.024 0.000 1.051 183 V CA 1.725 64.048 62.300 0.038 0.000 1.036 183 V CB -0.816 31.026 31.823 0.031 0.000 0.654 183 V HN 0.186 nan 8.190 nan 0.000 0.451 184 A N 0.613 123.441 122.820 0.014 0.000 1.865 184 A HA -0.257 4.063 4.320 0.000 0.000 0.217 184 A C 2.095 179.686 177.584 0.011 0.000 1.191 184 A CA 2.183 54.223 52.037 0.006 0.000 0.623 184 A CB -0.755 18.246 19.000 0.002 0.000 0.826 184 A HN 0.585 nan 8.150 nan 0.000 0.444 185 N N 0.068 118.778 118.700 0.017 0.000 2.149 185 N HA -0.116 4.624 4.740 0.000 0.000 0.188 185 N C 1.675 177.202 175.510 0.028 0.000 1.019 185 N CA 1.542 54.604 53.050 0.020 0.000 0.857 185 N CB -0.494 38.006 38.487 0.022 0.000 0.997 185 N HN 0.583 nan 8.380 nan 0.000 0.426 186 I N 1.202 121.796 120.570 0.041 0.000 2.208 186 I HA -0.273 3.897 4.170 0.000 0.000 0.245 186 I C 2.312 178.455 176.117 0.043 0.000 1.097 186 I CA 1.123 62.458 61.300 0.058 0.000 1.363 186 I CB -0.246 37.804 38.000 0.085 0.000 1.051 186 I HN 0.078 nan 8.210 nan 0.000 0.413 187 A N 0.108 122.943 122.820 0.026 0.000 1.898 187 A HA -0.135 4.186 4.320 0.000 0.000 0.216 187 A C 2.430 180.014 177.584 -0.000 0.000 1.181 187 A CA 1.645 53.687 52.037 0.008 0.000 0.620 187 A CB -0.878 18.117 19.000 -0.009 0.000 0.819 187 A HN 0.229 nan 8.150 nan 0.000 0.442 188 V N 0.122 120.037 119.914 0.002 0.000 2.244 188 V HA -0.246 3.874 4.120 0.000 0.000 0.244 188 V C 2.430 178.523 176.094 -0.002 0.000 1.042 188 V CA 2.013 64.312 62.300 -0.002 0.000 1.006 188 V CB -0.634 31.189 31.823 0.000 0.000 0.641 188 V HN 0.572 nan 8.190 nan 0.000 0.446 189 I N -0.067 120.505 120.570 0.003 0.000 2.264 189 I HA -0.268 3.902 4.170 0.000 0.000 0.248 189 I C 2.577 178.677 176.117 -0.029 0.000 1.111 189 I CA 1.627 62.925 61.300 -0.003 0.000 1.382 189 I CB -0.340 37.667 38.000 0.011 0.000 1.060 189 I HN 0.270 nan 8.210 nan 0.000 0.418 190 S N 0.502 116.186 115.700 -0.027 0.000 2.368 190 S HA -0.192 4.278 4.470 0.000 0.000 0.225 190 S C 2.265 176.850 174.600 -0.025 0.000 1.030 190 S CA 1.284 59.448 58.200 -0.061 0.000 0.999 190 S CB -0.346 62.854 63.200 -0.001 0.000 0.844 190 S HN 0.568 nan 8.310 nan 0.000 0.459 191 A N 1.736 124.552 122.820 -0.007 0.000 1.892 191 A HA -0.214 4.106 4.320 0.000 0.000 0.218 191 A C 2.039 179.656 177.584 0.056 0.000 1.188 191 A CA 1.838 53.881 52.037 0.010 0.000 0.631 191 A CB -0.492 18.502 19.000 -0.010 0.000 0.822 191 A HN 0.498 nan 8.150 nan 0.000 0.447 192 K N -1.231 119.180 120.400 0.019 0.000 2.155 192 K HA -0.039 4.281 4.320 0.000 0.000 0.203 192 K C 2.038 178.639 176.600 0.000 0.000 1.052 192 K CA 1.495 57.792 56.287 0.017 0.000 0.948 192 K CB -0.252 32.249 32.500 0.002 0.000 0.728 192 K HN 0.463 nan 8.250 nan 0.000 0.448 193 T N 0.924 115.447 114.554 -0.051 0.000 2.812 193 T HA -0.109 4.241 4.350 0.000 0.000 0.264 193 T C 1.408 176.061 174.700 -0.078 0.000 1.042 193 T CA 0.938 62.957 62.100 -0.135 0.000 1.140 193 T CB -0.274 68.354 68.868 -0.400 0.000 0.870 193 T HN 0.205 nan 8.240 nan 0.000 0.445 194 F N 1.971 121.827 119.950 -0.157 0.000 2.126 194 F HA -0.106 4.421 4.527 0.000 0.000 0.299 194 F C 2.462 178.241 175.800 -0.035 0.000 1.096 194 F CA 1.762 59.710 58.000 -0.086 0.000 1.255 194 F CB -0.135 38.827 39.000 -0.064 0.000 0.997 194 F HN 0.161 nan 8.300 nan 0.000 0.479 195 E N 0.136 120.449 120.200 0.188 0.000 2.077 195 E HA -0.257 4.093 4.350 0.000 0.000 0.193 195 E C 2.176 178.761 176.600 -0.024 0.000 0.989 195 E CA 1.413 57.879 56.400 0.110 0.000 0.800 195 E CB -0.328 29.439 29.700 0.113 0.000 0.746 195 E HN 0.477 nan 8.360 nan 0.000 0.452 196 L N 0.602 121.810 121.223 -0.026 0.000 2.027 196 L HA -0.101 4.239 4.340 0.000 0.000 0.206 196 L C 2.078 178.912 176.870 -0.061 0.000 1.074 196 L CA 1.539 56.357 54.840 -0.035 0.000 0.745 196 L CB -0.234 41.813 42.059 -0.019 0.000 0.898 196 L HN 0.196 nan 8.230 nan 0.000 0.433 197 L N -1.888 119.292 121.223 -0.071 0.000 2.127 197 L HA -0.028 4.313 4.340 0.000 0.000 0.203 197 L C 2.117 178.964 176.870 -0.038 0.000 1.080 197 L CA 0.489 55.323 54.840 -0.009 0.000 0.768 197 L CB -0.314 41.828 42.059 0.139 0.000 0.924 197 L HN 0.031 nan 8.230 nan 0.000 0.444 198 V N -1.301 118.447 119.914 -0.276 0.000 3.354 198 V HA -0.019 4.101 4.120 0.000 0.000 0.258 198 V C 0.631 176.571 176.094 -0.258 0.000 1.159 198 V CA 0.243 62.327 62.300 -0.360 0.000 1.125 198 V CB -0.503 30.715 31.823 -1.009 0.000 0.774 198 V HN 0.564 nan 8.190 nan 0.000 0.464 199 Q N 0.664 120.342 119.800 -0.203 0.000 2.463 199 Q HA -0.212 4.128 4.340 0.000 0.000 0.299 199 Q C -0.408 175.566 176.000 -0.044 0.000 1.353 199 Q CA 0.960 56.709 55.803 -0.090 0.000 0.828 199 Q CB -1.171 27.526 28.738 -0.069 0.000 1.157 199 Q HN 0.639 nan 8.270 nan 0.000 0.436 200 D N -1.226 119.175 120.400 0.002 0.000 2.583 200 D HA 0.404 5.044 4.640 0.000 0.000 0.248 200 D C -0.775 175.683 176.300 0.263 0.000 1.209 200 D CA -0.691 53.386 54.000 0.128 0.000 0.848 200 D CB 1.950 42.844 40.800 0.156 0.000 1.431 200 D HN -0.062 nan 8.370 nan 0.000 0.436 201 V N 3.308 123.329 119.914 0.178 0.000 2.479 201 V HA 0.257 4.377 4.120 0.000 0.000 0.281 201 V C -1.788 174.359 176.094 0.088 0.000 1.031 201 V CA -0.820 61.553 62.300 0.123 0.000 1.038 201 V CB 0.559 32.412 31.823 0.051 0.000 0.981 201 V HN 0.390 nan 8.190 nan 0.000 0.478 202 P HA 0.290 nan 4.420 nan 0.000 0.276 202 P C -0.803 176.366 177.300 -0.218 0.000 1.235 202 P CA -0.584 62.343 63.100 -0.288 0.000 0.772 202 P CB 0.931 32.557 31.700 -0.124 0.000 0.871 203 K N 2.738 122.961 120.400 -0.295 0.000 2.579 203 K HA 0.325 4.645 4.320 0.000 0.000 0.225 203 K C -0.831 175.683 176.600 -0.143 0.000 0.992 203 K CA -0.663 55.530 56.287 -0.157 0.000 1.018 203 K CB 0.714 33.146 32.500 -0.113 0.000 1.249 203 K HN 0.152 nan 8.250 nan 0.000 0.489 204 V N 2.171 122.021 119.914 -0.108 0.000 2.530 204 V HA 0.591 4.711 4.120 0.000 0.000 0.282 204 V C 0.126 176.195 176.094 -0.043 0.000 1.048 204 V CA -0.779 61.476 62.300 -0.074 0.000 0.997 204 V CB 1.295 33.078 31.823 -0.066 0.000 0.987 204 V HN 0.727 nan 8.190 nan 0.000 0.477 205 A N 6.819 129.627 122.820 -0.020 0.000 2.318 205 A HA 0.777 5.097 4.320 0.000 0.000 0.317 205 A C -0.306 177.193 177.584 -0.142 0.000 1.159 205 A CA -0.727 51.268 52.037 -0.070 0.000 0.799 205 A CB 0.907 19.868 19.000 -0.064 0.000 1.194 205 A HN 0.689 nan 8.150 nan 0.000 0.479 206 M N 4.260 123.776 119.600 -0.140 0.000 2.201 206 M HA 0.248 4.728 4.480 0.000 0.000 0.345 206 M C -0.304 175.874 176.300 -0.203 0.000 1.352 206 M CA 0.236 55.442 55.300 -0.156 0.000 1.218 206 M CB -0.662 31.875 32.600 -0.104 0.000 1.512 206 M HN 0.537 nan 8.290 nan 0.000 0.447 207 L N 1.592 122.637 121.223 -0.296 0.000 2.464 207 L HA 0.476 4.816 4.340 0.000 0.000 0.264 207 L C 0.806 177.558 176.870 -0.197 0.000 1.199 207 L CA 0.120 54.761 54.840 -0.331 0.000 0.818 207 L CB 1.170 42.907 42.059 -0.536 0.000 1.102 207 L HN 0.849 nan 8.230 nan 0.000 0.473 208 S N -0.592 115.008 115.700 -0.167 0.000 2.656 208 S HA 0.230 4.700 4.470 0.000 0.000 0.265 208 S C -0.237 174.328 174.600 -0.059 0.000 1.132 208 S CA -0.594 57.540 58.200 -0.110 0.000 0.819 208 S CB 0.575 63.653 63.200 -0.204 0.000 1.119 208 S HN 0.524 nan 8.310 nan 0.000 0.476 209 Y N 0.228 120.487 120.300 -0.069 0.000 2.482 209 Y HA 0.636 5.186 4.550 0.000 0.000 0.270 209 Y C 0.698 176.563 175.900 -0.058 0.000 1.152 209 Y CA -0.003 58.060 58.100 -0.062 0.000 1.292 209 Y CB -0.136 38.297 38.460 -0.045 0.000 1.070 209 Y HN 0.354 nan 8.280 nan 0.000 0.528 210 S N 0.017 115.395 115.700 -0.536 0.000 2.509 210 S HA 0.433 4.904 4.470 0.000 0.000 0.297 210 S C 0.624 175.083 174.600 -0.235 0.000 1.118 210 S CA -0.274 57.683 58.200 -0.404 0.000 1.074 210 S CB 1.567 64.444 63.200 -0.539 0.000 1.038 210 S HN 0.392 nan 8.310 nan 0.000 0.498 211 T N 3.056 117.515 114.554 -0.159 0.000 2.990 211 T HA 0.303 4.653 4.350 0.000 0.000 0.237 211 T C -0.059 174.575 174.700 -0.110 0.000 1.009 211 T CA 0.476 62.502 62.100 -0.124 0.000 1.195 211 T CB 0.028 68.841 68.868 -0.093 0.000 0.885 211 T HN 0.329 nan 8.240 nan 0.000 0.424 212 K N 0.775 121.119 120.400 -0.093 0.000 3.050 212 K HA 0.423 4.743 4.320 0.000 0.000 0.185 212 K C 0.310 176.867 176.600 -0.071 0.000 1.147 212 K CA 0.159 56.399 56.287 -0.079 0.000 0.916 212 K CB 0.762 33.226 32.500 -0.061 0.000 1.119 212 K HN 0.441 nan 8.250 nan 0.000 0.605 213 G N 1.016 109.764 108.800 -0.086 0.000 2.162 213 G HA2 -0.378 3.583 3.960 0.000 0.000 0.260 213 G HA3 -0.378 3.583 3.960 0.000 0.000 0.260 213 G C 0.929 175.789 174.900 -0.067 0.000 0.976 213 G CA 1.159 46.216 45.100 -0.072 0.000 0.655 213 G HN 0.529 nan 8.290 nan 0.000 0.533 214 S N -0.848 114.806 115.700 -0.078 0.000 2.469 214 S HA 0.520 4.990 4.470 0.000 0.000 0.238 214 S C 1.112 175.681 174.600 -0.052 0.000 0.998 214 S CA 1.653 59.818 58.200 -0.059 0.000 0.957 214 S CB 0.051 63.216 63.200 -0.058 0.000 0.764 214 S HN 2.165 nan 8.310 nan 0.000 0.514 215 A N -0.017 122.748 122.820 -0.092 0.000 2.587 215 A HA 0.779 5.100 4.320 0.000 0.000 0.293 215 A C -0.998 176.535 177.584 -0.085 0.000 1.087 215 A CA -0.941 51.061 52.037 -0.058 0.000 0.692 215 A CB 1.455 20.430 19.000 -0.041 0.000 1.291 215 A HN 0.308 nan 8.150 nan 0.000 0.407 216 K N 0.583 120.975 120.400 -0.013 0.000 2.507 216 K HA 0.694 5.014 4.320 0.000 0.000 0.251 216 K C -0.866 175.758 176.600 0.041 0.000 0.943 216 K CA 0.143 56.422 56.287 -0.012 0.000 0.794 216 K CB 1.688 34.180 32.500 -0.014 0.000 1.188 216 K HN 1.368 nan 8.250 nan 0.000 0.428 217 S N 1.747 117.472 115.700 0.043 0.000 2.636 217 S HA 0.175 4.645 4.470 0.000 0.000 0.268 217 S C 0.540 175.169 174.600 0.048 0.000 1.159 217 S CA -0.904 57.338 58.200 0.071 0.000 0.815 217 S CB 1.240 64.533 63.200 0.154 0.000 1.130 217 S HN 0.739 nan 8.310 nan 0.000 0.471 218 K N 0.021 120.449 120.400 0.046 0.000 2.113 218 K HA -0.076 4.244 4.320 0.000 0.000 0.208 218 K C 1.546 178.171 176.600 0.042 0.000 1.047 218 K CA 1.817 58.125 56.287 0.034 0.000 0.928 218 K CB -0.636 31.882 32.500 0.029 0.000 0.716 218 K HN 0.666 nan 8.250 nan 0.000 0.446 219 L N 0.176 121.445 121.223 0.077 0.000 2.072 219 L HA -0.127 4.213 4.340 0.000 0.000 0.205 219 L C 2.662 179.560 176.870 0.047 0.000 1.079 219 L CA 1.470 56.366 54.840 0.093 0.000 0.752 219 L CB -0.641 41.534 42.059 0.194 0.000 0.906 219 L HN 0.283 nan 8.230 nan 0.000 0.436 220 T N -0.507 114.057 114.554 0.015 0.000 2.788 220 T HA -0.179 4.171 4.350 0.000 0.000 0.268 220 T C 1.693 176.356 174.700 -0.062 0.000 1.044 220 T CA 1.480 63.522 62.100 -0.096 0.000 1.139 220 T CB -0.021 68.753 68.868 -0.156 0.000 0.867 220 T HN 0.376 nan 8.240 nan 0.000 0.454 221 E N 0.512 120.696 120.200 -0.027 0.000 2.107 221 E HA 0.069 4.419 4.350 0.000 0.000 0.191 221 E C 2.499 179.088 176.600 -0.018 0.000 0.982 221 E CA 0.772 57.158 56.400 -0.023 0.000 0.809 221 E CB -0.171 29.523 29.700 -0.010 0.000 0.756 221 E HN 0.478 nan 8.360 nan 0.000 0.459 222 A N 1.023 123.839 122.820 -0.007 0.000 1.865 222 A HA -0.223 4.097 4.320 0.000 0.000 0.217 222 A C 2.391 179.966 177.584 -0.015 0.000 1.191 222 A CA 2.126 54.161 52.037 -0.003 0.000 0.623 222 A CB -1.082 17.925 19.000 0.011 0.000 0.826 222 A HN 0.200 nan 8.150 nan 0.000 0.444 223 T N 0.382 114.921 114.554 -0.026 0.000 2.708 223 T HA -0.116 4.234 4.350 0.000 0.000 0.266 223 T C 1.821 176.492 174.700 -0.049 0.000 1.037 223 T CA 1.587 63.661 62.100 -0.043 0.000 1.146 223 T CB -0.455 68.371 68.868 -0.069 0.000 0.865 223 T HN 0.415 nan 8.240 nan 0.000 0.435 224 I N 1.384 121.921 120.570 -0.054 0.000 2.226 224 I HA -0.189 3.981 4.170 0.000 0.000 0.245 224 I C 2.933 179.029 176.117 -0.036 0.000 1.100 224 I CA 1.110 62.379 61.300 -0.051 0.000 1.374 224 I CB -0.489 37.479 38.000 -0.053 0.000 1.057 224 I HN 0.205 nan 8.210 nan 0.000 0.413 225 A N -0.208 122.596 122.820 -0.027 0.000 1.933 225 A HA -0.190 4.130 4.320 0.000 0.000 0.218 225 A C 2.469 180.043 177.584 -0.017 0.000 1.175 225 A CA 2.128 54.154 52.037 -0.019 0.000 0.628 225 A CB -0.623 18.369 19.000 -0.012 0.000 0.814 225 A HN 0.368 nan 8.150 nan 0.000 0.444 226 S N -0.845 114.844 115.700 -0.018 0.000 2.406 226 S HA -0.081 4.389 4.470 0.000 0.000 0.228 226 S C 2.025 176.613 174.600 -0.021 0.000 1.020 226 S CA 1.470 59.661 58.200 -0.014 0.000 0.965 226 S CB -0.353 62.840 63.200 -0.011 0.000 0.798 226 S HN 0.706 nan 8.310 nan 0.000 0.488 227 T N 2.333 116.869 114.554 -0.031 0.000 2.643 227 T HA -0.087 4.263 4.350 0.000 0.000 0.264 227 T C 1.788 176.472 174.700 -0.028 0.000 1.045 227 T CA 1.271 63.350 62.100 -0.035 0.000 1.155 227 T CB -0.215 68.626 68.868 -0.046 0.000 0.863 227 T HN 0.381 nan 8.240 nan 0.000 0.420 228 K N 0.503 120.888 120.400 -0.026 0.000 2.147 228 K HA -0.002 4.318 4.320 0.000 0.000 0.205 228 K C 2.162 178.753 176.600 -0.016 0.000 1.049 228 K CA 0.721 56.995 56.287 -0.021 0.000 0.936 228 K CB -0.316 32.172 32.500 -0.021 0.000 0.722 228 K HN 0.115 nan 8.250 nan 0.000 0.446 229 L N 1.090 122.305 121.223 -0.014 0.000 2.046 229 L HA -0.107 4.234 4.340 0.000 0.000 0.208 229 L C 2.154 179.018 176.870 -0.010 0.000 1.077 229 L CA 1.859 56.693 54.840 -0.010 0.000 0.747 229 L CB -0.766 41.289 42.059 -0.007 0.000 0.896 229 L HN 0.113 nan 8.230 nan 0.000 0.432 230 A N -1.155 121.658 122.820 -0.012 0.000 1.933 230 A HA -0.242 4.078 4.320 0.000 0.000 0.218 230 A C 2.191 179.767 177.584 -0.014 0.000 1.175 230 A CA 1.713 53.743 52.037 -0.012 0.000 0.628 230 A CB -0.561 18.430 19.000 -0.015 0.000 0.814 230 A HN 0.670 nan 8.150 nan 0.000 0.444 231 Q N -0.643 119.147 119.800 -0.016 0.000 2.124 231 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 231 Q C 1.876 177.869 176.000 -0.013 0.000 0.977 231 Q CA 1.366 57.159 55.803 -0.016 0.000 0.850 231 Q CB -0.085 28.641 28.738 -0.019 0.000 0.901 231 Q HN 0.617 nan 8.270 nan 0.000 0.429 232 E N 0.560 120.753 120.200 -0.011 0.000 2.072 232 E HA -0.109 4.241 4.350 0.000 0.000 0.190 232 E C 2.062 178.657 176.600 -0.007 0.000 0.982 232 E CA 0.747 57.141 56.400 -0.009 0.000 0.803 232 E CB -0.053 29.642 29.700 -0.008 0.000 0.755 232 E HN 0.402 nan 8.360 nan 0.000 0.453 233 L N -0.053 121.166 121.223 -0.007 0.000 2.201 233 L HA -0.044 4.296 4.340 0.000 0.000 0.212 233 L C 1.052 177.919 176.870 -0.005 0.000 1.105 233 L CA 0.895 55.732 54.840 -0.005 0.000 0.775 233 L CB -0.034 42.023 42.059 -0.003 0.000 0.913 233 L HN -0.056 nan 8.230 nan 0.000 0.440 234 A N -0.885 121.931 122.820 -0.007 0.000 3.307 234 A HA 0.380 4.701 4.320 0.000 0.000 0.289 234 A C -1.959 175.620 177.584 -0.009 0.000 1.138 234 A CA -0.653 51.380 52.037 -0.007 0.000 0.860 234 A CB 0.108 19.104 19.000 -0.007 0.000 1.318 234 A HN -0.103 nan 8.150 nan 0.000 0.551 235 P HA -0.090 nan 4.420 nan 0.000 0.225 235 P C 0.204 177.499 177.300 -0.009 0.000 1.148 235 P CA 1.067 64.162 63.100 -0.009 0.000 0.779 235 P CB 0.332 32.028 31.700 -0.008 0.000 0.780 236 D N -0.387 120.009 120.400 -0.007 0.000 2.347 236 D HA 0.089 4.729 4.640 0.000 0.000 0.213 236 D C 1.006 177.302 176.300 -0.007 0.000 0.985 236 D CA 0.383 54.379 54.000 -0.006 0.000 0.879 236 D CB 0.162 40.960 40.800 -0.003 0.000 0.919 236 D HN 0.291 nan 8.370 nan 0.000 0.526 237 I N 0.903 121.467 120.570 -0.010 0.000 2.428 237 I HA 0.270 4.440 4.170 0.000 0.000 0.296 237 I C 0.336 176.440 176.117 -0.021 0.000 0.985 237 I CA -1.040 60.251 61.300 -0.015 0.000 1.260 237 I CB 1.671 39.662 38.000 -0.015 0.000 1.389 237 I HN -0.194 nan 8.210 nan 0.000 0.484 238 A N 8.138 130.941 122.820 -0.028 0.000 2.438 238 A HA 0.583 4.903 4.320 0.000 0.000 0.280 238 A C -0.313 177.246 177.584 -0.041 0.000 1.160 238 A CA 0.225 52.242 52.037 -0.032 0.000 0.821 238 A CB -0.473 18.506 19.000 -0.035 0.000 1.101 238 A HN 0.631 nan 8.150 nan 0.000 0.515 239 I N 2.692 123.241 120.570 -0.037 0.000 2.529 239 I HA 0.258 4.428 4.170 0.000 0.000 0.284 239 I C -1.295 174.798 176.117 -0.040 0.000 1.088 239 I CA -0.508 60.768 61.300 -0.041 0.000 1.062 239 I CB 2.171 40.149 38.000 -0.036 0.000 1.218 239 I HN 0.565 nan 8.210 nan 0.000 0.442 240 D N 3.969 124.341 120.400 -0.046 0.000 2.433 240 D HA 0.751 5.391 4.640 0.000 0.000 0.236 240 D C -0.486 175.776 176.300 -0.064 0.000 1.026 240 D CA -0.200 53.770 54.000 -0.049 0.000 0.884 240 D CB 2.649 43.423 40.800 -0.045 0.000 1.384 240 D HN 0.622 nan 8.370 nan 0.000 0.477 241 G N 1.095 109.856 108.800 -0.066 0.000 2.566 241 G HA2 0.520 4.480 3.960 0.000 0.000 0.311 241 G HA3 0.520 4.480 3.960 0.000 0.000 0.311 241 G C -0.933 173.912 174.900 -0.091 0.000 1.322 241 G CA -0.586 44.468 45.100 -0.078 0.000 0.969 241 G HN 0.592 nan 8.290 nan 0.000 0.490 242 E N 0.660 120.793 120.200 -0.112 0.000 5.234 242 E HA -0.159 4.191 4.350 0.000 0.000 0.170 242 E C -1.549 174.966 176.600 -0.142 0.000 1.556 242 E CA 0.219 56.537 56.400 -0.137 0.000 1.185 242 E CB -0.912 28.708 29.700 -0.133 0.000 1.023 242 E HN 0.487 nan 8.360 nan 0.000 0.337 243 L N 3.821 124.947 121.223 -0.162 0.000 2.464 243 L HA 0.369 4.709 4.340 0.000 0.000 0.266 243 L C 0.443 177.197 176.870 -0.194 0.000 0.965 243 L CA -0.895 53.849 54.840 -0.161 0.000 0.833 243 L CB 2.019 43.987 42.059 -0.151 0.000 1.296 243 L HN 0.407 nan 8.230 nan 0.000 0.405 244 Q N 0.746 120.446 119.800 -0.168 0.000 2.417 244 Q HA 0.142 4.482 4.340 0.000 0.000 0.241 244 Q C 1.002 176.863 176.000 -0.232 0.000 1.008 244 Q CA -0.462 55.238 55.803 -0.172 0.000 0.901 244 Q CB 1.824 30.494 28.738 -0.113 0.000 1.259 244 Q HN 0.464 nan 8.270 nan 0.000 0.489 245 V N 1.645 121.390 119.914 -0.282 0.000 2.324 245 V HA -0.318 3.802 4.120 0.000 0.000 0.250 245 V C 1.783 177.735 176.094 -0.237 0.000 1.060 245 V CA 2.363 64.439 62.300 -0.374 0.000 1.042 245 V CB -0.795 30.819 31.823 -0.350 0.000 0.650 245 V HN 0.914 nan 8.190 nan 0.000 0.450 246 D N 1.391 121.689 120.400 -0.169 0.000 2.097 246 D HA -0.149 4.491 4.640 0.000 0.000 0.195 246 D C 2.050 178.279 176.300 -0.120 0.000 0.989 246 D CA 1.717 55.631 54.000 -0.144 0.000 0.827 246 D CB -0.697 40.045 40.800 -0.096 0.000 0.966 246 D HN 0.401 nan 8.370 nan 0.000 0.456 247 A N 0.895 123.653 122.820 -0.103 0.000 2.019 247 A HA 0.131 4.451 4.320 0.000 0.000 0.219 247 A C 2.394 179.936 177.584 -0.070 0.000 1.164 247 A CA 2.192 54.183 52.037 -0.077 0.000 0.644 247 A CB -0.806 18.147 19.000 -0.078 0.000 0.805 247 A HN 0.399 nan 8.150 nan 0.000 0.449 248 A N -0.000 122.762 122.820 -0.096 0.000 1.968 248 A HA 0.131 4.451 4.320 0.000 0.000 0.217 248 A C 1.956 179.562 177.584 0.036 0.000 1.169 248 A CA 1.384 53.392 52.037 -0.048 0.000 0.638 248 A CB -0.444 18.488 19.000 -0.113 0.000 0.812 248 A HN 1.029 nan 8.150 nan 0.000 0.446 249 I N -4.692 115.871 120.570 -0.012 0.000 4.403 249 I HA 0.322 4.492 4.170 0.000 0.000 0.331 249 I C -0.588 175.477 176.117 -0.087 0.000 1.327 249 I CA -0.040 61.267 61.300 0.011 0.000 1.175 249 I CB 0.877 38.901 38.000 0.041 0.000 1.165 249 I HN -0.138 nan 8.210 nan 0.000 0.413 250 V N 4.145 123.989 119.914 -0.116 0.000 2.311 250 V HA 0.323 4.443 4.120 0.000 0.000 0.275 250 V C -1.467 174.667 176.094 0.066 0.000 1.022 250 V CA -1.105 61.187 62.300 -0.013 0.000 0.830 250 V CB 0.889 32.668 31.823 -0.073 0.000 1.012 250 V HN -0.009 nan 8.190 nan 0.000 0.452 251 P HA -0.214 nan 4.420 nan 0.000 0.216 251 P C 1.728 179.062 177.300 0.056 0.000 1.157 251 P CA 1.343 64.493 63.100 0.083 0.000 0.880 251 P CB 0.332 32.090 31.700 0.097 0.000 0.791 252 K N -0.209 120.230 120.400 0.065 0.000 2.032 252 K HA -0.128 4.192 4.320 0.000 0.000 0.209 252 K C 1.832 178.447 176.600 0.026 0.000 1.048 252 K CA 1.515 57.828 56.287 0.044 0.000 0.927 252 K CB -0.582 31.947 32.500 0.050 0.000 0.712 252 K HN -0.094 nan 8.250 nan 0.000 0.441 253 V N 1.285 121.211 119.914 0.020 0.000 2.343 253 V HA -0.236 3.884 4.120 0.000 0.000 0.247 253 V C 2.450 178.539 176.094 -0.008 0.000 1.051 253 V CA 1.898 64.198 62.300 -0.000 0.000 1.036 253 V CB -0.750 31.062 31.823 -0.018 0.000 0.654 253 V HN 0.504 nan 8.190 nan 0.000 0.451 254 A N 0.282 123.099 122.820 -0.004 0.000 1.917 254 A HA -0.217 4.103 4.320 0.000 0.000 0.219 254 A C 2.453 180.035 177.584 -0.004 0.000 1.182 254 A CA 2.355 54.387 52.037 -0.007 0.000 0.633 254 A CB -0.906 18.096 19.000 0.003 0.000 0.819 254 A HN 0.608 nan 8.150 nan 0.000 0.448 255 A N -0.093 122.730 122.820 0.005 0.000 1.940 255 A HA -0.116 4.204 4.320 0.000 0.000 0.219 255 A C 2.421 180.005 177.584 -0.001 0.000 1.176 255 A CA 2.479 54.519 52.037 0.005 0.000 0.631 255 A CB -0.741 18.266 19.000 0.011 0.000 0.814 255 A HN 0.796 nan 8.150 nan 0.000 0.446 256 S N -0.680 115.019 115.700 -0.002 0.000 2.441 256 S HA 0.061 4.531 4.470 0.000 0.000 0.224 256 S C 1.681 176.273 174.600 -0.013 0.000 1.043 256 S CA 0.881 59.078 58.200 -0.006 0.000 0.948 256 S CB -0.073 63.125 63.200 -0.004 0.000 0.810 256 S HN 0.627 nan 8.310 nan 0.000 0.504 257 K N 1.176 121.565 120.400 -0.018 0.000 2.334 257 K HA 0.416 4.736 4.320 0.000 0.000 0.195 257 K C 0.268 176.849 176.600 -0.032 0.000 1.045 257 K CA 0.602 56.873 56.287 -0.027 0.000 1.004 257 K CB 0.485 32.964 32.500 -0.035 0.000 0.837 257 K HN 0.322 nan 8.250 nan 0.000 0.510 258 A N 2.852 125.655 122.820 -0.028 0.000 3.370 258 A HA 0.270 4.591 4.320 0.000 0.000 0.295 258 A C -2.754 174.817 177.584 -0.021 0.000 1.030 258 A CA -1.170 50.849 52.037 -0.030 0.000 0.883 258 A CB 0.151 19.128 19.000 -0.038 0.000 1.191 258 A HN -0.099 nan 8.150 nan 0.000 0.507 259 P HA 0.305 nan 4.420 nan 0.000 0.271 259 P C 0.804 178.097 177.300 -0.012 0.000 1.218 259 P CA 1.305 64.399 63.100 -0.011 0.000 0.780 259 P CB 0.905 32.599 31.700 -0.010 0.000 0.901 260 G N 1.180 109.975 108.800 -0.008 0.000 2.370 260 G HA2 -0.167 3.793 3.960 0.000 0.000 0.293 260 G HA3 -0.167 3.793 3.960 0.000 0.000 0.293 260 G C 0.106 174.999 174.900 -0.012 0.000 0.992 260 G CA 0.409 45.504 45.100 -0.008 0.000 1.247 260 G HN 0.812 nan 8.290 nan 0.000 0.505 261 S N 0.348 116.041 115.700 -0.012 0.000 2.532 261 S HA 0.788 5.258 4.470 0.000 0.000 0.301 261 S C -0.460 174.132 174.600 -0.014 0.000 1.083 261 S CA -1.005 57.185 58.200 -0.017 0.000 1.025 261 S CB 1.925 65.112 63.200 -0.022 0.000 1.056 261 S HN 0.017 nan 8.310 nan 0.000 0.494 262 P HA 0.038 nan 4.420 nan 0.000 0.222 262 P C 0.811 178.101 177.300 -0.017 0.000 1.147 262 P CA 0.562 63.653 63.100 -0.016 0.000 0.790 262 P CB 0.168 31.857 31.700 -0.019 0.000 0.780 263 V N -1.576 118.327 119.914 -0.019 0.000 3.058 263 V HA 0.277 4.397 4.120 0.000 0.000 0.233 263 V C 1.032 177.124 176.094 -0.005 0.000 1.255 263 V CA 0.272 62.562 62.300 -0.017 0.000 1.267 263 V CB -0.952 30.855 31.823 -0.027 0.000 1.049 263 V HN -0.023 nan 8.190 nan 0.000 0.486 264 A N 0.891 123.704 122.820 -0.013 0.000 2.580 264 A HA 0.374 4.694 4.320 0.000 0.000 0.244 264 A C 1.614 179.204 177.584 0.010 0.000 1.045 264 A CA 1.236 53.267 52.037 -0.010 0.000 0.761 264 A CB -0.888 18.099 19.000 -0.022 0.000 0.962 264 A HN 1.655 nan 8.150 nan 0.000 0.512 265 G N 1.961 110.775 108.800 0.024 0.000 2.217 265 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 265 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 265 G C 0.579 175.529 174.900 0.084 0.000 0.990 265 G CA 0.720 45.850 45.100 0.051 0.000 0.627 265 G HN 0.879 nan 8.290 nan 0.000 0.522 266 K N 0.079 120.519 120.400 0.067 0.000 2.533 266 K HA 0.625 4.945 4.320 0.000 0.000 0.202 266 K C 0.870 177.499 176.600 0.048 0.000 1.096 266 K CA 0.274 56.598 56.287 0.062 0.000 1.056 266 K CB 1.494 34.011 32.500 0.029 0.000 0.890 266 K HN 0.611 nan 8.250 nan 0.000 0.552 267 A N 2.244 125.120 122.820 0.092 0.000 2.498 267 A HA 0.095 4.415 4.320 0.000 0.000 0.239 267 A C 0.456 178.085 177.584 0.075 0.000 1.068 267 A CA 0.136 52.235 52.037 0.102 0.000 0.766 267 A CB -0.034 19.099 19.000 0.222 0.000 1.003 267 A HN 0.510 nan 8.150 nan 0.000 0.497 268 N N -0.191 118.443 118.700 -0.110 0.000 2.143 268 N HA 0.210 4.950 4.740 0.000 0.000 0.229 268 N C -1.020 174.318 175.510 -0.286 0.000 1.294 268 N CA -0.004 52.870 53.050 -0.292 0.000 0.883 268 N CB 0.515 38.750 38.487 -0.420 0.000 1.148 268 N HN 0.235 nan 8.380 nan 0.000 0.511 269 V N 1.618 121.427 119.914 -0.176 0.000 2.483 269 V HA 0.496 4.616 4.120 0.000 0.000 0.297 269 V C -1.378 174.823 176.094 0.178 0.000 1.027 269 V CA -0.681 61.582 62.300 -0.061 0.000 0.855 269 V CB 1.384 33.094 31.823 -0.190 0.000 0.995 269 V HN -0.028 nan 8.190 nan 0.000 0.424 270 F N 5.118 125.041 119.950 -0.045 0.000 2.427 270 F HA 0.616 5.143 4.527 0.000 0.000 0.346 270 F C -0.005 175.479 175.800 -0.527 0.000 1.120 270 F CA -1.763 55.980 58.000 -0.429 0.000 1.033 270 F CB 1.613 40.118 39.000 -0.825 0.000 1.126 270 F HN 0.165 nan 8.300 nan 0.000 0.462 271 I N 4.670 125.019 120.570 -0.369 0.000 2.378 271 I HA 0.334 4.504 4.170 0.000 0.000 0.291 271 I C -0.510 175.331 176.117 -0.461 0.000 0.992 271 I CA -0.957 60.177 61.300 -0.277 0.000 1.154 271 I CB 0.981 38.923 38.000 -0.096 0.000 1.315 271 I HN 0.270 nan 8.210 nan 0.000 0.448 272 F N 6.490 126.441 119.950 0.002 0.000 2.458 272 F HA 0.431 4.958 4.527 0.000 0.000 0.330 272 F C -1.245 174.558 175.800 0.004 0.000 1.082 272 F CA -1.698 56.290 58.000 -0.020 0.000 0.995 272 F CB 0.700 39.696 39.000 -0.007 0.000 1.170 272 F HN 0.317 nan 8.300 nan 0.000 0.478 273 P HA -0.070 nan 4.420 nan 0.000 0.219 273 P C -0.919 176.449 177.300 0.113 0.000 1.146 273 P CA 1.457 64.620 63.100 0.105 0.000 0.808 273 P CB -0.033 31.721 31.700 0.089 0.000 0.779 274 D N -4.870 115.615 120.400 0.143 0.000 2.769 274 D HA 0.013 4.653 4.640 0.000 0.000 0.309 274 D C 0.115 176.470 176.300 0.091 0.000 1.315 274 D CA -0.738 53.325 54.000 0.106 0.000 0.780 274 D CB -0.275 40.567 40.800 0.070 0.000 1.312 274 D HN -0.300 nan 8.370 nan 0.000 0.437 275 L N 0.624 121.887 121.223 0.068 0.000 2.275 275 L HA 0.124 4.464 4.340 0.000 0.000 0.215 275 L C 1.344 178.214 176.870 -0.001 0.000 1.119 275 L CA 1.500 56.369 54.840 0.047 0.000 0.790 275 L CB -1.357 40.740 42.059 0.065 0.000 0.919 275 L HN 0.426 nan 8.230 nan 0.000 0.443 276 N N -0.739 117.959 118.700 -0.002 0.000 2.043 276 N HA -0.197 4.543 4.740 0.000 0.000 0.193 276 N C 1.869 177.334 175.510 -0.074 0.000 1.037 276 N CA 2.024 55.057 53.050 -0.029 0.000 0.851 276 N CB -0.641 37.838 38.487 -0.014 0.000 1.027 276 N HN 0.406 nan 8.380 nan 0.000 0.422 277 C N -0.104 119.157 119.300 -0.065 0.000 2.466 277 C HA 0.069 4.529 4.460 0.000 0.000 0.278 277 C C 2.736 177.435 174.990 -0.485 0.000 1.288 277 C CA 0.463 59.406 59.018 -0.125 0.000 1.722 277 C CB -1.356 26.432 27.740 0.081 0.000 2.017 277 C HN 0.513 nan 8.230 nan 0.000 0.488 278 G N 0.683 109.155 108.800 -0.547 0.000 2.421 278 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 278 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 278 G C 1.468 176.106 174.900 -0.436 0.000 1.171 278 G CA 1.321 45.837 45.100 -0.972 0.000 0.775 278 G HN 0.582 nan 8.290 nan 0.000 0.543 279 N N 0.314 118.913 118.700 -0.168 0.000 2.106 279 N HA -0.015 4.725 4.740 0.000 0.000 0.188 279 N C 2.218 177.597 175.510 -0.218 0.000 1.029 279 N CA 0.981 53.988 53.050 -0.072 0.000 0.848 279 N CB -0.219 38.252 38.487 -0.026 0.000 1.007 279 N HN 0.352 nan 8.380 nan 0.000 0.423 280 I N 0.165 120.613 120.570 -0.203 0.000 2.286 280 I HA -0.251 3.919 4.170 0.000 0.000 0.248 280 I C 2.199 178.213 176.117 -0.171 0.000 1.115 280 I CA 1.097 62.285 61.300 -0.187 0.000 1.392 280 I CB -0.294 37.628 38.000 -0.131 0.000 1.065 280 I HN 0.224 nan 8.210 nan 0.000 0.418 281 A N 0.418 123.124 122.820 -0.189 0.000 1.898 281 A HA -0.257 4.063 4.320 0.000 0.000 0.216 281 A C 2.291 179.987 177.584 0.186 0.000 1.181 281 A CA 1.647 53.663 52.037 -0.036 0.000 0.620 281 A CB -0.959 17.924 19.000 -0.194 0.000 0.819 281 A HN 0.574 nan 8.150 nan 0.000 0.442 282 Y N 0.792 121.113 120.300 0.036 0.000 2.145 282 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 282 Y C 1.910 177.703 175.900 -0.180 0.000 1.145 282 Y CA 1.929 59.989 58.100 -0.066 0.000 1.148 282 Y CB -0.398 37.841 38.460 -0.369 0.000 0.981 282 Y HN 0.096 nan 8.280 nan 0.000 0.507 283 K N 0.970 120.903 120.400 -0.779 0.000 2.063 283 K HA -0.132 4.188 4.320 0.000 0.000 0.208 283 K C 2.320 178.747 176.600 -0.288 0.000 1.048 283 K CA 1.803 57.691 56.287 -0.664 0.000 0.928 283 K CB -0.760 31.409 32.500 -0.551 0.000 0.713 283 K HN 0.503 nan 8.250 nan 0.000 0.442 284 I N 0.944 121.413 120.570 -0.169 0.000 2.286 284 I HA -0.262 3.908 4.170 0.000 0.000 0.248 284 I C 2.418 178.518 176.117 -0.029 0.000 1.115 284 I CA 1.070 62.326 61.300 -0.074 0.000 1.392 284 I CB -0.295 37.686 38.000 -0.032 0.000 1.065 284 I HN 0.067 nan 8.210 nan 0.000 0.418 285 A N -0.078 122.747 122.820 0.009 0.000 1.854 285 A HA -0.251 4.069 4.320 0.000 0.000 0.214 285 A C 2.298 179.869 177.584 -0.022 0.000 1.192 285 A CA 1.500 53.553 52.037 0.027 0.000 0.611 285 A CB -0.704 18.327 19.000 0.051 0.000 0.832 285 A HN 0.444 nan 8.150 nan 0.000 0.442 286 Q N -0.896 118.872 119.800 -0.054 0.000 2.014 286 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 286 Q C 2.145 178.110 176.000 -0.057 0.000 0.993 286 Q CA 1.760 57.528 55.803 -0.057 0.000 0.850 286 Q CB -0.072 28.628 28.738 -0.063 0.000 0.916 286 Q HN 0.467 nan 8.270 nan 0.000 0.417 287 R N -0.428 120.024 120.500 -0.080 0.000 2.189 287 R HA 0.115 4.455 4.340 0.000 0.000 0.203 287 R C 2.114 178.391 176.300 -0.038 0.000 1.012 287 R CA 0.494 56.556 56.100 -0.062 0.000 1.015 287 R CB 0.043 30.293 30.300 -0.084 0.000 0.938 287 R HN 0.360 nan 8.270 nan 0.000 0.472 288 L N -0.626 120.579 121.223 -0.030 0.000 2.470 288 L HA 0.273 4.613 4.340 0.000 0.000 0.219 288 L C 1.996 178.870 176.870 0.007 0.000 1.071 288 L CA 0.517 55.350 54.840 -0.011 0.000 0.850 288 L CB -0.122 41.932 42.059 -0.009 0.000 1.040 288 L HN 0.007 nan 8.230 nan 0.000 0.475 289 A N -0.365 122.463 122.820 0.013 0.000 2.147 289 A HA 0.032 4.352 4.320 0.000 0.000 0.211 289 A C 1.102 178.703 177.584 0.028 0.000 1.160 289 A CA 0.143 52.200 52.037 0.034 0.000 0.781 289 A CB 0.049 19.080 19.000 0.051 0.000 0.842 289 A HN 0.321 nan 8.150 nan 0.000 0.475 290 K N -1.777 118.628 120.400 0.009 0.000 3.251 290 K HA -0.155 4.165 4.320 0.000 0.000 0.282 290 K C 0.255 176.859 176.600 0.007 0.000 1.201 290 K CA 0.240 56.530 56.287 0.005 0.000 0.827 290 K CB -2.411 30.097 32.500 0.014 0.000 1.286 290 K HN 0.734 nan 8.250 nan 0.000 0.503 291 A N 1.155 123.975 122.820 -0.001 0.000 2.366 291 A HA 0.366 4.686 4.320 0.000 0.000 0.249 291 A C 0.200 177.757 177.584 -0.045 0.000 1.084 291 A CA -0.121 51.912 52.037 -0.006 0.000 0.794 291 A CB 0.601 19.589 19.000 -0.020 0.000 1.034 291 A HN 0.264 nan 8.150 nan 0.000 0.491 292 E N -0.100 120.061 120.200 -0.065 0.000 2.249 292 E HA 0.587 4.937 4.350 0.000 0.000 0.280 292 E C -0.465 175.942 176.600 -0.323 0.000 1.016 292 E CA 0.228 56.517 56.400 -0.185 0.000 0.830 292 E CB 1.263 30.888 29.700 -0.125 0.000 1.081 292 E HN 0.829 nan 8.360 nan 0.000 0.395 293 A N 4.428 126.985 122.820 -0.438 0.000 2.343 293 A HA 0.572 4.892 4.320 0.000 0.000 0.308 293 A C -1.685 175.612 177.584 -0.477 0.000 1.092 293 A CA -0.630 51.206 52.037 -0.336 0.000 0.751 293 A CB 0.466 19.432 19.000 -0.057 0.000 1.203 293 A HN 0.608 nan 8.150 nan 0.000 0.452 294 Y N 1.491 121.818 120.300 0.044 0.000 2.328 294 Y HA 0.678 5.228 4.550 0.000 0.000 0.337 294 Y C 0.934 176.716 175.900 -0.197 0.000 0.966 294 Y CA 0.372 58.469 58.100 -0.005 0.000 1.136 294 Y CB 2.102 40.588 38.460 0.044 0.000 1.170 294 Y HN 1.297 nan 8.280 nan 0.000 0.470 295 G N 3.012 111.669 108.800 -0.238 0.000 2.369 295 G HA2 0.139 4.099 3.960 0.000 0.000 0.295 295 G HA3 0.139 4.099 3.960 0.000 0.000 0.295 295 G C -3.388 171.078 174.900 -0.724 0.000 1.298 295 G CA -1.377 43.175 45.100 -0.914 0.000 0.940 295 G HN 0.351 nan 8.290 nan 0.000 0.536 296 P HA 0.563 nan 4.420 nan 0.000 0.280 296 P C -0.631 176.196 177.300 -0.788 0.000 1.244 296 P CA -0.079 62.233 63.100 -1.312 0.000 0.784 296 P CB 1.137 32.484 31.700 -0.589 0.000 0.913 297 I N 2.503 122.474 120.570 -0.998 0.000 2.377 297 I HA 0.228 4.398 4.170 0.000 0.000 0.293 297 I C 1.237 177.004 176.117 -0.583 0.000 0.987 297 I CA -0.318 60.498 61.300 -0.806 0.000 1.185 297 I CB 1.509 38.870 38.000 -1.066 0.000 1.341 297 I HN 0.316 nan 8.210 nan 0.000 0.455 298 T N 3.148 117.578 114.554 -0.207 0.000 2.766 298 T HA 0.348 4.698 4.350 0.000 0.000 0.295 298 T C -0.337 174.470 174.700 0.178 0.000 1.024 298 T CA -0.628 61.467 62.100 -0.009 0.000 1.018 298 T CB 1.096 69.961 68.868 -0.005 0.000 1.002 298 T HN 0.679 nan 8.240 nan 0.000 0.532 299 Q N -0.876 119.032 119.800 0.179 0.000 2.507 299 Q HA 0.432 4.772 4.340 0.000 0.000 0.248 299 Q C 0.058 176.125 176.000 0.112 0.000 0.941 299 Q CA 0.139 56.068 55.803 0.209 0.000 1.003 299 Q CB 0.860 29.798 28.738 0.332 0.000 1.517 299 Q HN 1.330 nan 8.270 nan 0.000 0.443 300 G N 2.582 111.426 108.800 0.073 0.000 2.141 300 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 300 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 300 G C -0.381 174.539 174.900 0.033 0.000 0.984 300 G CA 0.149 45.276 45.100 0.046 0.000 0.660 300 G HN 0.421 nan 8.290 nan 0.000 0.525 301 L N 0.305 121.547 121.223 0.032 0.000 2.334 301 L HA 0.603 4.943 4.340 0.000 0.000 0.277 301 L C 2.066 178.941 176.870 0.009 0.000 1.075 301 L CA -0.188 54.661 54.840 0.015 0.000 0.804 301 L CB 1.312 43.377 42.059 0.009 0.000 1.174 301 L HN 0.194 nan 8.230 nan 0.000 0.438 302 A N 3.538 126.358 122.820 -0.000 0.000 1.997 302 A HA -0.123 4.197 4.320 0.000 0.000 0.221 302 A C 0.796 178.377 177.584 -0.006 0.000 1.172 302 A CA 1.572 53.607 52.037 -0.004 0.000 0.645 302 A CB -0.157 18.836 19.000 -0.011 0.000 0.813 302 A HN 0.709 nan 8.150 nan 0.000 0.454 303 K N -1.351 119.043 120.400 -0.009 0.000 2.502 303 K HA 0.424 4.744 4.320 0.000 0.000 0.257 303 K C -3.229 173.366 176.600 -0.008 0.000 0.938 303 K CA -2.239 54.043 56.287 -0.010 0.000 0.819 303 K CB 2.074 34.563 32.500 -0.019 0.000 1.333 303 K HN -0.179 nan 8.250 nan 0.000 0.434 304 P HA 0.179 nan 4.420 nan 0.000 0.266 304 P C -0.916 176.376 177.300 -0.014 0.000 1.215 304 P CA 0.203 63.304 63.100 0.001 0.000 0.763 304 P CB 0.239 31.942 31.700 0.005 0.000 0.806 305 I N 3.372 123.930 120.570 -0.019 0.000 2.503 305 I HA 0.253 4.423 4.170 0.000 0.000 0.282 305 I C -0.025 176.070 176.117 -0.036 0.000 1.059 305 I CA -0.348 60.933 61.300 -0.033 0.000 1.081 305 I CB 1.436 39.408 38.000 -0.047 0.000 1.210 305 I HN 0.206 nan 8.210 nan 0.000 0.450 306 N N 3.719 122.395 118.700 -0.040 0.000 2.492 306 N HA 0.315 5.055 4.740 0.000 0.000 0.289 306 N C -0.976 174.502 175.510 -0.054 0.000 1.133 306 N CA -0.606 52.410 53.050 -0.056 0.000 0.961 306 N CB 1.538 39.987 38.487 -0.063 0.000 1.186 306 N HN 0.540 nan 8.380 nan 0.000 0.493 307 D N 0.654 121.014 120.400 -0.067 0.000 2.277 307 D HA 0.484 5.124 4.640 0.000 0.000 0.250 307 D C -1.108 175.165 176.300 -0.045 0.000 1.032 307 D CA -0.353 53.619 54.000 -0.047 0.000 0.947 307 D CB 0.871 41.645 40.800 -0.044 0.000 1.159 307 D HN 0.220 nan 8.370 nan 0.000 0.460 308 L N 0.937 122.154 121.223 -0.010 0.000 2.333 308 L HA 0.428 4.768 4.340 0.000 0.000 0.263 308 L C 0.011 176.894 176.870 0.022 0.000 1.014 308 L CA -1.140 53.701 54.840 0.002 0.000 0.820 308 L CB 1.916 43.986 42.059 0.019 0.000 1.352 308 L HN 0.322 nan 8.230 nan 0.000 0.421 309 S N -0.359 115.361 115.700 0.032 0.000 2.580 309 S HA 0.218 4.688 4.470 0.000 0.000 0.274 309 S C 1.127 175.753 174.600 0.043 0.000 1.329 309 S CA -0.267 57.962 58.200 0.048 0.000 1.036 309 S CB 0.846 64.082 63.200 0.061 0.000 0.919 309 S HN 0.584 nan 8.310 nan 0.000 0.515 310 R N 2.687 123.213 120.500 0.043 0.000 2.127 310 R HA -0.055 4.285 4.340 0.000 0.000 0.238 310 R C 1.696 178.014 176.300 0.029 0.000 1.134 310 R CA 1.398 57.519 56.100 0.035 0.000 0.975 310 R CB -0.330 29.988 30.300 0.029 0.000 0.865 310 R HN 0.668 nan 8.270 nan 0.000 0.447 311 G N 0.325 109.143 108.800 0.031 0.000 3.678 311 G HA2 0.136 4.096 3.960 0.000 0.000 0.287 311 G HA3 0.136 4.096 3.960 0.000 0.000 0.287 311 G C 0.191 175.108 174.900 0.030 0.000 1.280 311 G CA -0.473 44.643 45.100 0.027 0.000 1.118 311 G HN 0.373 nan 8.290 nan 0.000 0.563 312 C N -0.719 118.600 119.300 0.032 0.000 2.595 312 C HA 0.759 5.219 4.460 0.000 0.000 0.384 312 C C 1.222 176.229 174.990 0.029 0.000 1.289 312 C CA -0.939 58.099 59.018 0.033 0.000 2.372 312 C CB 0.872 28.632 27.740 0.033 0.000 2.593 312 C HN 0.317 nan 8.230 nan 0.000 0.639 313 S N 0.313 116.031 115.700 0.030 0.000 2.624 313 S HA 0.191 4.661 4.470 0.000 0.000 0.263 313 S C 0.709 175.325 174.600 0.026 0.000 1.287 313 S CA -0.079 58.138 58.200 0.027 0.000 0.990 313 S CB 0.377 63.595 63.200 0.030 0.000 0.950 313 S HN 0.815 nan 8.310 nan 0.000 0.561 314 D N 1.044 121.458 120.400 0.023 0.000 2.378 314 D HA 0.122 4.762 4.640 0.000 0.000 0.227 314 D C 1.052 177.364 176.300 0.020 0.000 1.012 314 D CA 0.533 54.545 54.000 0.020 0.000 0.905 314 D CB 0.158 40.968 40.800 0.017 0.000 0.895 314 D HN 0.593 nan 8.370 nan 0.000 0.532 315 E N -0.470 119.745 120.200 0.024 0.000 2.444 315 E HA 0.046 4.396 4.350 0.000 0.000 0.209 315 E C 0.588 177.208 176.600 0.034 0.000 0.806 315 E CA 0.201 56.617 56.400 0.026 0.000 1.240 315 E CB 0.319 30.036 29.700 0.028 0.000 1.238 315 E HN -0.033 nan 8.360 nan 0.000 0.591 316 D N -0.082 120.341 120.400 0.039 0.000 2.310 316 D HA -0.012 4.628 4.640 0.000 0.000 0.212 316 D C 1.097 177.419 176.300 0.037 0.000 0.965 316 D CA 0.743 54.772 54.000 0.049 0.000 0.879 316 D CB 0.185 41.014 40.800 0.049 0.000 0.921 316 D HN 0.274 nan 8.370 nan 0.000 0.510 317 I N -0.197 120.389 120.570 0.027 0.000 3.564 317 I HA -0.080 4.090 4.170 0.000 0.000 0.294 317 I C 1.431 177.556 176.117 0.013 0.000 1.289 317 I CA 0.106 61.417 61.300 0.019 0.000 1.325 317 I CB 0.291 38.304 38.000 0.021 0.000 1.039 317 I HN -0.032 nan 8.210 nan 0.000 0.474 318 V N 0.643 120.566 119.914 0.015 0.000 2.374 318 V HA 0.025 4.145 4.120 0.000 0.000 0.241 318 V C 2.590 178.684 176.094 -0.001 0.000 1.034 318 V CA 1.726 64.029 62.300 0.005 0.000 1.037 318 V CB -1.135 30.692 31.823 0.006 0.000 0.682 318 V HN 0.472 nan 8.190 nan 0.000 0.463 319 G N -0.136 108.671 108.800 0.011 0.000 2.470 319 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 319 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 319 G C 1.685 176.587 174.900 0.003 0.000 1.121 319 G CA 1.137 46.240 45.100 0.005 0.000 0.766 319 G HN 0.575 nan 8.290 nan 0.000 0.553 320 A N 0.310 123.135 122.820 0.008 0.000 1.855 320 A HA 0.068 4.388 4.320 0.000 0.000 0.215 320 A C 2.552 180.127 177.584 -0.015 0.000 1.191 320 A CA 1.743 53.775 52.037 -0.008 0.000 0.613 320 A CB -0.703 18.292 19.000 -0.009 0.000 0.829 320 A HN 0.243 nan 8.150 nan 0.000 0.442 321 V N -0.043 119.864 119.914 -0.012 0.000 2.594 321 V HA -0.214 3.906 4.120 0.000 0.000 0.253 321 V C 2.939 179.019 176.094 -0.024 0.000 1.069 321 V CA 1.737 64.027 62.300 -0.016 0.000 1.082 321 V CB -1.194 30.622 31.823 -0.011 0.000 0.680 321 V HN 0.632 nan 8.190 nan 0.000 0.469 322 A N 0.321 123.121 122.820 -0.033 0.000 1.832 322 A HA -0.145 4.175 4.320 0.000 0.000 0.214 322 A C 2.161 179.709 177.584 -0.061 0.000 1.200 322 A CA 1.801 53.806 52.037 -0.054 0.000 0.610 322 A CB -0.562 18.394 19.000 -0.075 0.000 0.842 322 A HN 0.433 nan 8.150 nan 0.000 0.444 323 I N 0.036 120.572 120.570 -0.056 0.000 2.194 323 I HA -0.290 3.880 4.170 0.000 0.000 0.246 323 I C 2.526 178.639 176.117 -0.006 0.000 1.093 323 I CA 1.882 63.163 61.300 -0.031 0.000 1.355 323 I CB -0.757 37.249 38.000 0.010 0.000 1.046 323 I HN 0.295 nan 8.210 nan 0.000 0.413 324 T N 0.029 114.576 114.554 -0.011 0.000 2.759 324 T HA -0.204 4.146 4.350 0.000 0.000 0.269 324 T C 1.984 176.679 174.700 -0.008 0.000 1.042 324 T CA 1.563 63.660 62.100 -0.006 0.000 1.140 324 T CB -0.438 68.422 68.868 -0.013 0.000 0.864 324 T HN 0.448 nan 8.240 nan 0.000 0.455 325 C N 0.750 120.039 119.300 -0.019 0.000 2.489 325 C HA 0.024 4.484 4.460 0.000 0.000 0.279 325 C C 2.830 177.806 174.990 -0.023 0.000 1.266 325 C CA -0.051 58.954 59.018 -0.022 0.000 1.707 325 C CB -1.202 26.520 27.740 -0.030 0.000 2.059 325 C HN 0.351 nan 8.230 nan 0.000 0.481 326 V N 0.810 120.704 119.914 -0.033 0.000 2.324 326 V HA -0.333 3.787 4.120 0.000 0.000 0.250 326 V C 2.514 178.602 176.094 -0.010 0.000 1.060 326 V CA 2.046 64.326 62.300 -0.033 0.000 1.042 326 V CB -0.888 30.902 31.823 -0.054 0.000 0.650 326 V HN 0.628 nan 8.190 nan 0.000 0.450 327 Q N -0.786 119.019 119.800 0.008 0.000 2.226 327 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 327 Q C 2.341 178.349 176.000 0.012 0.000 0.975 327 Q CA 1.577 57.395 55.803 0.025 0.000 0.866 327 Q CB -0.297 28.470 28.738 0.049 0.000 0.915 327 Q HN 0.725 nan 8.270 nan 0.000 0.440 328 A N 0.681 123.502 122.820 0.002 0.000 1.968 328 A HA 0.015 4.335 4.320 0.000 0.000 0.217 328 A C 2.260 179.842 177.584 -0.004 0.000 1.169 328 A CA 1.087 53.123 52.037 -0.002 0.000 0.638 328 A CB -0.497 18.499 19.000 -0.005 0.000 0.812 328 A HN 0.379 nan 8.150 nan 0.000 0.446 329 A N 0.232 123.047 122.820 -0.008 0.000 2.032 329 A HA 0.036 4.356 4.320 0.000 0.000 0.221 329 A C 2.372 179.951 177.584 -0.007 0.000 1.165 329 A CA 2.007 54.038 52.037 -0.011 0.000 0.645 329 A CB -0.935 18.055 19.000 -0.017 0.000 0.807 329 A HN 1.168 nan 8.150 nan 0.000 0.453 330 A N -2.508 120.310 122.820 -0.003 0.000 2.032 330 A HA -0.043 4.278 4.320 0.000 0.000 0.221 330 A C 1.127 178.710 177.584 -0.002 0.000 1.165 330 A CA 1.926 53.963 52.037 -0.001 0.000 0.645 330 A CB -0.138 18.864 19.000 0.004 0.000 0.807 330 A HN 0.505 nan 8.150 nan 0.000 0.453 331 Q N -0.084 119.714 119.800 -0.002 0.000 2.444 331 Q HA 0.359 4.700 4.340 0.000 0.000 0.239 331 Q C -2.344 173.654 176.000 -0.004 0.000 0.853 331 Q CA -0.201 55.600 55.803 -0.003 0.000 0.856 331 Q CB 1.350 30.086 28.738 -0.002 0.000 1.413 331 Q HN 0.340 nan 8.270 nan 0.000 0.437 332 D N 4.208 124.606 120.400 -0.004 0.000 2.473 332 D HA 0.471 5.111 4.640 0.000 0.000 0.226 332 D C -0.603 175.695 176.300 -0.003 0.000 1.089 332 D CA -0.252 53.746 54.000 -0.004 0.000 0.883 332 D CB 0.607 41.404 40.800 -0.005 0.000 1.029 332 D HN 0.388 nan 8.370 nan 0.000 0.517 333 K N 0.000 120.399 120.400 -0.002 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 333 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543