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 3h6f_1_M DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAXXXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.003 0.000 1.063 7 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 8 S N 5.251 120.949 115.700 -0.002 0.000 2.507 8 S HA 0.117 4.587 4.470 -0.000 0.000 0.299 8 S C -1.129 173.473 174.600 0.002 0.000 1.214 8 S CA -0.851 57.350 58.200 0.001 0.000 1.137 8 S CB 0.385 63.586 63.200 0.002 0.000 1.009 8 S HN 0.175 nan 8.310 nan 0.000 0.512 9 P HA -0.013 nan 4.420 nan 0.000 0.234 9 P C 0.697 178.010 177.300 0.022 0.000 1.167 9 P CA 0.628 63.735 63.100 0.012 0.000 0.763 9 P CB 0.305 32.014 31.700 0.015 0.000 0.835 10 E N -0.362 119.850 120.200 0.021 0.000 2.290 10 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 10 E C 2.001 178.620 176.600 0.030 0.000 0.948 10 E CA 0.117 56.535 56.400 0.031 0.000 0.895 10 E CB 0.296 30.012 29.700 0.027 0.000 0.865 10 E HN -0.017 nan 8.360 nan 0.000 0.486 11 Q N 0.630 120.441 119.800 0.019 0.000 2.123 11 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 11 Q C 1.756 177.761 176.000 0.009 0.000 0.966 11 Q CA 1.621 57.433 55.803 0.015 0.000 0.845 11 Q CB -0.117 28.625 28.738 0.008 0.000 0.907 11 Q HN 0.248 nan 8.270 nan 0.000 0.439 12 A N 0.002 122.821 122.820 -0.002 0.000 1.898 12 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 12 A C 2.039 179.604 177.584 -0.031 0.000 1.181 12 A CA 1.490 53.511 52.037 -0.027 0.000 0.620 12 A CB -0.492 18.484 19.000 -0.039 0.000 0.819 12 A HN 0.412 nan 8.150 nan 0.000 0.442 13 M N -1.061 118.547 119.600 0.014 0.000 2.159 13 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 13 M C 2.276 178.664 176.300 0.146 0.000 1.063 13 M CA 1.388 56.741 55.300 0.089 0.000 1.110 13 M CB -0.793 31.885 32.600 0.130 0.000 1.374 13 M HN 0.455 nan 8.290 nan 0.000 0.411 14 R N -0.175 120.381 120.500 0.093 0.000 2.093 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 14 R C 1.892 178.235 176.300 0.071 0.000 1.101 14 R CA 0.952 57.108 56.100 0.094 0.000 0.979 14 R CB 0.113 30.450 30.300 0.063 0.000 0.877 14 R HN 0.441 nan 8.270 nan 0.000 0.441 15 E N -0.275 119.945 120.200 0.033 0.000 2.152 15 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 15 E C 2.055 178.652 176.600 -0.006 0.000 0.983 15 E CA 0.756 57.161 56.400 0.008 0.000 0.818 15 E CB 0.140 29.835 29.700 -0.008 0.000 0.758 15 E HN 0.239 nan 8.360 nan 0.000 0.467 16 R N 0.175 120.661 120.500 -0.024 0.000 2.073 16 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 16 R C 2.566 178.910 176.300 0.073 0.000 1.120 16 R CA 1.017 57.071 56.100 -0.076 0.000 0.967 16 R CB -0.224 29.867 30.300 -0.349 0.000 0.862 16 R HN -0.030 nan 8.270 nan 0.000 0.436 17 S N 0.439 116.277 115.700 0.229 0.000 2.399 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 17 S C 1.724 176.317 174.600 -0.011 0.000 1.022 17 S CA 1.347 59.723 58.200 0.293 0.000 0.983 17 S CB 0.017 63.465 63.200 0.413 0.000 0.803 17 S HN 0.187 nan 8.310 nan 0.000 0.480 18 E N 1.015 121.221 120.200 0.010 0.000 2.076 18 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 18 E C 1.929 178.489 176.600 -0.066 0.000 0.979 18 E CA 0.628 57.013 56.400 -0.025 0.000 0.807 18 E CB -0.408 29.294 29.700 0.004 0.000 0.761 18 E HN 0.503 nan 8.360 nan 0.000 0.454 19 L N -0.364 120.825 121.223 -0.057 0.000 2.046 19 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 19 L C 2.099 178.914 176.870 -0.092 0.000 1.077 19 L CA 1.569 56.375 54.840 -0.056 0.000 0.747 19 L CB -0.254 41.783 42.059 -0.037 0.000 0.896 19 L HN 0.232 nan 8.230 nan 0.000 0.432 20 A N -0.512 122.202 122.820 -0.177 0.000 1.872 20 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 20 A C 2.401 179.775 177.584 -0.351 0.000 1.187 20 A CA 1.311 53.177 52.037 -0.285 0.000 0.614 20 A CB -0.557 18.146 19.000 -0.495 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.442 21 R N 0.005 120.245 120.500 -0.435 0.000 2.096 21 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 21 R C 1.934 178.183 176.300 -0.086 0.000 1.127 21 R CA 1.710 57.674 56.100 -0.227 0.000 0.968 21 R CB -0.186 30.038 30.300 -0.126 0.000 0.861 21 R HN 0.495 nan 8.270 nan 0.000 0.440 22 K N -1.121 119.234 120.400 -0.075 0.000 2.155 22 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 22 K C 1.950 178.538 176.600 -0.020 0.000 1.052 22 K CA 1.121 57.389 56.287 -0.033 0.000 0.948 22 K CB -0.067 32.418 32.500 -0.026 0.000 0.728 22 K HN 0.301 nan 8.250 nan 0.000 0.448 23 G N 1.186 109.968 108.800 -0.030 0.000 2.421 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G C 1.457 176.368 174.900 0.017 0.000 1.143 23 G CA 0.387 45.484 45.100 -0.005 0.000 0.784 23 G HN 0.116 nan 8.290 nan 0.000 0.541 24 I N 1.160 121.737 120.570 0.012 0.000 2.406 24 I HA -0.020 4.150 4.170 -0.000 0.000 0.249 24 I C 3.151 179.289 176.117 0.036 0.000 1.122 24 I CA 0.784 62.108 61.300 0.040 0.000 1.431 24 I CB -0.067 37.965 38.000 0.054 0.000 1.087 24 I HN 0.199 nan 8.210 nan 0.000 0.424 25 A N 0.698 123.532 122.820 0.022 0.000 2.015 25 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 25 A C 2.308 179.906 177.584 0.023 0.000 1.163 25 A CA 1.293 53.343 52.037 0.022 0.000 0.646 25 A CB -0.455 18.555 19.000 0.016 0.000 0.806 25 A HN 0.308 nan 8.150 nan 0.000 0.448 26 R N -0.871 119.643 120.500 0.022 0.000 2.276 26 R HA 0.302 4.642 4.340 -0.000 0.000 0.196 26 R C 0.782 177.102 176.300 0.033 0.000 0.961 26 R CA 0.418 56.532 56.100 0.023 0.000 1.024 26 R CB -0.005 30.305 30.300 0.017 0.000 0.940 26 R HN 0.482 nan 8.270 nan 0.000 0.480 27 A N 0.901 123.749 122.820 0.046 0.000 2.264 27 A HA 0.363 4.683 4.320 -0.000 0.000 0.304 27 A C -0.418 177.198 177.584 0.054 0.000 1.100 27 A CA -0.541 51.534 52.037 0.064 0.000 0.839 27 A CB 0.601 19.660 19.000 0.097 0.000 1.121 27 A HN 0.085 nan 8.150 nan 0.000 0.496 28 K N 0.410 120.847 120.400 0.061 0.000 2.276 28 K HA 0.344 4.664 4.320 -0.000 0.000 0.259 28 K C -0.041 176.581 176.600 0.037 0.000 1.001 28 K CA 0.075 56.390 56.287 0.047 0.000 0.927 28 K CB 0.488 33.019 32.500 0.051 0.000 0.969 28 K HN 0.624 nan 8.250 nan 0.000 0.490 29 S N 0.567 116.283 115.700 0.027 0.000 2.616 29 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 29 S C -0.656 173.953 174.600 0.015 0.000 1.234 29 S CA -0.950 57.261 58.200 0.018 0.000 1.028 29 S CB 1.269 64.480 63.200 0.018 0.000 0.988 29 S HN 0.274 nan 8.310 nan 0.000 0.522 30 V N 2.236 122.155 119.914 0.008 0.000 2.760 30 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 30 V C -0.586 175.535 176.094 0.045 0.000 1.077 30 V CA -0.863 61.447 62.300 0.017 0.000 0.910 30 V CB 1.689 33.491 31.823 -0.034 0.000 1.008 30 V HN 0.771 nan 8.190 nan 0.000 0.424 31 V N 0.718 120.679 119.914 0.079 0.000 2.735 31 V HA 1.054 5.174 4.120 -0.000 0.000 0.310 31 V C -0.187 175.988 176.094 0.135 0.000 1.061 31 V CA -0.873 61.482 62.300 0.092 0.000 0.913 31 V CB 1.712 33.564 31.823 0.048 0.000 1.005 31 V HN 1.298 nan 8.190 nan 0.000 0.428 32 A N 5.050 127.945 122.820 0.127 0.000 2.343 32 A HA 0.974 5.294 4.320 -0.000 0.000 0.308 32 A C -0.965 176.650 177.584 0.052 0.000 1.092 32 A CA -0.596 51.466 52.037 0.042 0.000 0.751 32 A CB 1.370 20.423 19.000 0.088 0.000 1.203 32 A HN 1.986 nan 8.150 nan 0.000 0.452 33 L N -0.132 121.106 121.223 0.025 0.000 2.424 33 L HA 0.976 5.316 4.340 -0.000 0.000 0.258 33 L C -0.014 176.966 176.870 0.183 0.000 0.995 33 L CA -0.948 53.989 54.840 0.162 0.000 0.821 33 L CB 1.214 43.434 42.059 0.269 0.000 1.383 33 L HN 0.901 nan 8.230 nan 0.000 0.410 34 A N 1.452 124.440 122.820 0.281 0.000 2.425 34 A HA 0.612 4.932 4.320 -0.000 0.000 0.249 34 A C -0.765 177.017 177.584 0.330 0.000 1.084 34 A CA 0.200 52.394 52.037 0.261 0.000 0.781 34 A CB -0.211 18.946 19.000 0.262 0.000 1.019 34 A HN 1.209 nan 8.150 nan 0.000 0.490 35 Y N -0.777 119.560 120.300 0.062 0.000 2.669 35 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 35 Y C 0.868 176.769 175.900 0.001 0.000 1.116 35 Y CA -0.384 57.722 58.100 0.010 0.000 1.081 35 Y CB 0.993 39.445 38.460 -0.013 0.000 1.297 35 Y HN 0.676 nan 8.280 nan 0.000 0.484 36 A N 1.049 123.779 122.820 -0.150 0.000 1.908 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 36 A C 1.832 179.143 177.584 -0.455 0.000 1.181 36 A CA 1.892 53.794 52.037 -0.225 0.000 0.627 36 A CB -1.563 17.402 19.000 -0.058 0.000 0.818 36 A HN 1.254 nan 8.150 nan 0.000 0.445 37 G N -2.264 105.979 108.800 -0.929 0.000 3.141 37 G HA2 0.467 4.427 3.960 -0.000 0.000 0.218 37 G HA3 0.467 4.427 3.960 -0.000 0.000 0.218 37 G C 0.610 175.063 174.900 -0.745 0.000 1.170 37 G CA 0.831 45.520 45.100 -0.686 0.000 0.769 37 G HN 1.366 nan 8.290 nan 0.000 0.546 38 G N -1.382 106.810 108.800 -1.013 0.000 2.439 38 G HA2 0.270 4.230 3.960 -0.000 0.000 0.186 38 G HA3 0.270 4.230 3.960 -0.000 0.000 0.186 38 G C -1.681 173.125 174.900 -0.156 0.000 1.260 38 G CA -0.004 44.867 45.100 -0.382 0.000 1.020 38 G HN 0.498 nan 8.290 nan 0.000 0.470 39 V N 0.537 120.500 119.914 0.081 0.000 2.680 39 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 39 V C -0.804 175.295 176.094 0.007 0.000 1.052 39 V CA -0.662 61.661 62.300 0.039 0.000 0.908 39 V CB 1.623 33.359 31.823 -0.145 0.000 1.001 39 V HN 0.852 nan 8.190 nan 0.000 0.431 40 L N 4.671 125.831 121.223 -0.105 0.000 2.341 40 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 40 L C -1.324 175.363 176.870 -0.304 0.000 1.005 40 L CA 0.081 54.810 54.840 -0.184 0.000 0.818 40 L CB 1.422 43.370 42.059 -0.184 0.000 1.259 40 L HN 0.449 nan 8.230 nan 0.000 0.418 41 F N 4.630 124.605 119.950 0.042 0.000 2.467 41 F HA 0.665 5.192 4.527 -0.000 0.000 0.336 41 F C -0.308 175.502 175.800 0.017 0.000 1.123 41 F CA -0.736 57.293 58.000 0.048 0.000 0.964 41 F CB 1.972 41.028 39.000 0.093 0.000 1.136 41 F HN 0.077 nan 8.300 nan 0.000 0.447 42 V N 3.008 123.041 119.914 0.199 0.000 2.525 42 V HA 0.870 4.990 4.120 -0.000 0.000 0.299 42 V C -0.562 175.589 176.094 0.094 0.000 1.034 42 V CA -0.832 61.531 62.300 0.105 0.000 0.863 42 V CB 1.485 33.335 31.823 0.045 0.000 0.999 42 V HN 0.890 nan 8.190 nan 0.000 0.423 43 A N 3.127 125.992 122.820 0.075 0.000 2.435 43 A HA 0.772 5.092 4.320 -0.000 0.000 0.304 43 A C -0.563 177.048 177.584 0.045 0.000 1.064 43 A CA -0.650 51.419 52.037 0.054 0.000 0.727 43 A CB 1.569 20.598 19.000 0.047 0.000 1.284 43 A HN 0.815 nan 8.150 nan 0.000 0.415 44 E N 1.230 121.453 120.200 0.037 0.000 2.052 44 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 44 E C -1.005 175.621 176.600 0.043 0.000 1.071 44 E CA -0.123 56.297 56.400 0.033 0.000 0.851 44 E CB 0.207 29.924 29.700 0.027 0.000 1.066 44 E HN 0.507 nan 8.360 nan 0.000 0.396 45 N N 5.545 124.270 118.700 0.042 0.000 2.571 45 N HA 0.202 4.942 4.740 -0.000 0.000 0.286 45 N C -2.237 173.290 175.510 0.029 0.000 1.138 45 N CA -1.560 51.518 53.050 0.046 0.000 0.859 45 N CB 1.619 40.147 38.487 0.068 0.000 1.414 45 N HN 0.201 nan 8.380 nan 0.000 0.529 46 P HA -0.029 nan 4.420 nan 0.000 0.225 46 P C 0.279 177.577 177.300 -0.002 0.000 1.156 46 P CA 0.370 63.473 63.100 0.006 0.000 0.787 46 P CB 0.336 32.037 31.700 0.002 0.000 0.802 47 S N 0.005 115.699 115.700 -0.010 0.000 2.564 47 S HA 0.129 4.599 4.470 -0.000 0.000 0.278 47 S C 1.182 175.775 174.600 -0.011 0.000 1.333 47 S CA -0.445 57.738 58.200 -0.029 0.000 1.048 47 S CB 0.529 63.686 63.200 -0.071 0.000 0.900 47 S HN -0.028 nan 8.310 nan 0.000 0.505 48 R N 2.204 122.696 120.500 -0.014 0.000 2.290 48 R HA 0.216 4.556 4.340 -0.000 0.000 0.197 48 R C 1.365 177.668 176.300 0.004 0.000 0.913 48 R CA 0.541 56.643 56.100 0.003 0.000 1.040 48 R CB 0.036 30.337 30.300 0.002 0.000 0.992 48 R HN 0.627 nan 8.270 nan 0.000 0.500 49 S N -0.099 115.587 115.700 -0.022 0.000 2.591 49 S HA 0.232 4.702 4.470 -0.000 0.000 0.235 49 S C 0.313 174.891 174.600 -0.037 0.000 1.074 49 S CA -0.168 58.017 58.200 -0.025 0.000 0.925 49 S CB 0.404 63.575 63.200 -0.049 0.000 0.818 49 S HN 0.111 nan 8.310 nan 0.000 0.535 50 L N 4.326 125.466 121.223 -0.138 0.000 2.363 50 L HA 0.259 4.599 4.340 -0.000 0.000 0.286 50 L C 0.317 177.216 176.870 0.049 0.000 1.106 50 L CA -0.409 54.266 54.840 -0.276 0.000 0.859 50 L CB -0.095 41.506 42.059 -0.763 0.000 1.223 50 L HN 0.378 nan 8.230 nan 0.000 0.446 51 Q N 3.048 123.017 119.800 0.282 0.000 2.288 51 Q HA 0.263 4.603 4.340 -0.000 0.000 0.254 51 Q C -0.247 176.064 176.000 0.519 0.000 0.932 51 Q CA -0.573 55.432 55.803 0.336 0.000 0.902 51 Q CB 1.653 30.555 28.738 0.274 0.000 1.203 51 Q HN 0.503 nan 8.270 nan 0.000 0.415 52 K N 2.290 122.899 120.400 0.349 0.000 2.367 52 K HA 0.298 4.618 4.320 -0.000 0.000 0.195 52 K C -0.004 176.623 176.600 0.044 0.000 1.060 52 K CA 0.175 56.598 56.287 0.228 0.000 1.022 52 K CB 0.619 33.172 32.500 0.088 0.000 0.894 52 K HN 0.592 nan 8.250 nan 0.000 0.540 53 I N 0.304 120.941 120.570 0.111 0.000 2.530 53 I HA 0.220 4.390 4.170 -0.000 0.000 0.297 53 I C -0.413 175.805 176.117 0.169 0.000 1.011 53 I CA -0.656 60.669 61.300 0.042 0.000 1.107 53 I CB 2.124 40.160 38.000 0.060 0.000 1.285 53 I HN -0.151 nan 8.210 nan 0.000 0.436 54 S N 3.519 119.242 115.700 0.039 0.000 2.588 54 S HA 0.296 4.766 4.470 -0.000 0.000 0.269 54 S C -1.386 172.739 174.600 -0.791 0.000 1.157 54 S CA -0.729 57.291 58.200 -0.300 0.000 0.824 54 S CB 1.708 64.844 63.200 -0.106 0.000 1.126 54 S HN 0.672 nan 8.310 nan 0.000 0.464 55 E N 1.738 121.242 120.200 -1.160 0.000 2.313 55 E HA 0.378 4.728 4.350 -0.000 0.000 0.276 55 E C 0.141 176.579 176.600 -0.271 0.000 1.031 55 E CA -0.280 55.626 56.400 -0.823 0.000 0.857 55 E CB 0.674 29.993 29.700 -0.634 0.000 1.040 55 E HN 0.630 nan 8.360 nan 0.000 0.408 56 L N 3.585 124.775 121.223 -0.054 0.000 2.435 56 L HA 0.250 4.590 4.340 -0.000 0.000 0.195 56 L C 0.073 177.065 176.870 0.202 0.000 1.072 56 L CA 0.085 54.967 54.840 0.069 0.000 0.833 56 L CB 0.379 42.535 42.059 0.162 0.000 1.081 56 L HN 0.600 nan 8.230 nan 0.000 0.485 57 Y N -0.963 119.358 120.300 0.034 0.000 2.900 57 Y HA 0.131 4.681 4.550 -0.000 0.000 0.318 57 Y C 0.466 176.411 175.900 0.074 0.000 1.457 57 Y CA -1.016 57.116 58.100 0.053 0.000 1.082 57 Y CB 0.585 39.088 38.460 0.072 0.000 1.419 57 Y HN -0.077 nan 8.280 nan 0.000 0.459 58 D N 0.359 120.705 120.400 -0.089 0.000 2.230 58 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 58 D C 1.105 177.459 176.300 0.091 0.000 1.006 58 D CA 1.996 55.987 54.000 -0.015 0.000 0.853 58 D CB 0.084 40.903 40.800 0.031 0.000 0.959 58 D HN 0.327 nan 8.370 nan 0.000 0.449 59 R N -0.253 120.316 120.500 0.114 0.000 2.509 59 R HA 0.268 4.608 4.340 -0.000 0.000 0.300 59 R C -0.348 176.049 176.300 0.161 0.000 0.985 59 R CA -0.128 56.015 56.100 0.071 0.000 1.092 59 R CB 0.456 30.677 30.300 -0.132 0.000 1.237 59 R HN 0.072 nan 8.270 nan 0.000 0.546 60 V N 0.218 120.267 119.914 0.225 0.000 2.459 60 V HA 0.730 4.850 4.120 -0.000 0.000 0.295 60 V C 0.532 176.796 176.094 0.284 0.000 1.029 60 V CA -0.952 61.504 62.300 0.260 0.000 0.874 60 V CB 1.857 33.831 31.823 0.252 0.000 0.985 60 V HN 0.272 nan 8.190 nan 0.000 0.438 61 G N 2.318 111.338 108.800 0.366 0.000 2.511 61 G HA2 0.745 4.705 3.960 -0.000 0.000 0.318 61 G HA3 0.745 4.705 3.960 -0.000 0.000 0.318 61 G C -1.810 173.285 174.900 0.325 0.000 1.210 61 G CA -0.532 44.799 45.100 0.384 0.000 0.969 61 G HN 0.508 nan 8.290 nan 0.000 0.484 62 F N 0.550 120.434 119.950 -0.110 0.000 2.551 62 F HA 0.773 5.300 4.527 0.000 0.000 0.316 62 F C -0.244 175.278 175.800 -0.463 0.000 1.089 62 F CA -0.706 57.186 58.000 -0.180 0.000 0.915 62 F CB 2.342 41.278 39.000 -0.108 0.000 1.186 62 F HN 0.775 nan 8.300 nan 0.000 0.456 63 A N 3.654 125.893 122.820 -0.968 0.000 2.517 63 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 63 A C -1.853 175.116 177.584 -1.025 0.000 1.050 63 A CA -0.073 51.464 52.037 -0.834 0.000 0.694 63 A CB 1.172 19.834 19.000 -0.565 0.000 1.277 63 A HN 1.621 nan 8.150 nan 0.000 0.400 64 A N 0.452 122.719 122.820 -0.921 0.000 2.587 64 A HA 1.025 5.345 4.320 -0.000 0.000 0.293 64 A C -0.505 176.560 177.584 -0.865 0.000 1.087 64 A CA -0.052 51.396 52.037 -0.982 0.000 0.692 64 A CB 1.460 19.692 19.000 -1.281 0.000 1.291 64 A HN 2.606 nan 8.150 nan 0.000 0.407 65 A N -0.141 122.344 122.820 -0.558 0.000 2.449 65 A HA 1.001 5.321 4.320 -0.000 0.000 0.302 65 A C 0.240 177.827 177.584 0.005 0.000 1.048 65 A CA 0.281 52.179 52.037 -0.232 0.000 0.708 65 A CB 1.213 20.150 19.000 -0.104 0.000 1.274 65 A HN 2.854 nan 8.150 nan 0.000 0.410 66 G N 0.685 109.627 108.800 0.237 0.000 2.247 66 G HA2 0.184 4.144 3.960 -0.000 0.000 0.229 66 G HA3 0.184 4.144 3.960 -0.000 0.000 0.229 66 G C -0.692 174.422 174.900 0.357 0.000 1.345 66 G CA -0.366 44.902 45.100 0.279 0.000 1.100 66 G HN 0.841 nan 8.290 nan 0.000 0.473 67 K N 0.462 120.974 120.400 0.187 0.000 2.349 67 K HA 0.439 4.759 4.320 -0.000 0.000 0.289 67 K C 1.201 177.643 176.600 -0.264 0.000 1.064 67 K CA -0.351 55.943 56.287 0.010 0.000 0.947 67 K CB 0.283 32.745 32.500 -0.064 0.000 1.007 67 K HN 0.405 nan 8.250 nan 0.000 0.478 68 F N 5.110 124.739 119.950 -0.535 0.000 2.043 68 F HA -0.356 4.171 4.527 -0.000 0.000 0.297 68 F C 1.688 176.997 175.800 -0.818 0.000 1.118 68 F CA 2.711 60.080 58.000 -1.052 0.000 1.202 68 F CB -0.419 38.262 39.000 -0.531 0.000 0.965 68 F HN 0.850 nan 8.300 nan 0.000 0.482 69 N N -0.600 117.848 118.700 -0.420 0.000 2.258 69 N HA -0.232 4.508 4.740 -0.000 0.000 0.187 69 N C 1.458 176.688 175.510 -0.466 0.000 1.012 69 N CA 1.829 54.651 53.050 -0.381 0.000 0.870 69 N CB -0.629 37.764 38.487 -0.157 0.000 0.977 69 N HN 0.550 nan 8.380 nan 0.000 0.434 70 E N -0.181 119.696 120.200 -0.539 0.000 2.051 70 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 70 E C 1.517 177.952 176.600 -0.275 0.000 0.979 70 E CA 1.142 57.151 56.400 -0.650 0.000 0.803 70 E CB -0.194 28.945 29.700 -0.935 0.000 0.761 70 E HN 0.691 nan 8.360 nan 0.000 0.451 71 F N 0.685 120.513 119.950 -0.203 0.000 2.512 71 F HA 0.143 4.670 4.527 -0.000 0.000 0.296 71 F C 1.559 177.294 175.800 -0.108 0.000 1.110 71 F CA 0.643 58.616 58.000 -0.044 0.000 1.446 71 F CB -0.393 38.627 39.000 0.033 0.000 1.092 71 F HN -0.147 nan 8.300 nan 0.000 0.554 72 D N 0.786 120.934 120.400 -0.420 0.000 2.149 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 72 D C 1.977 178.157 176.300 -0.200 0.000 0.972 72 D CA 1.238 54.984 54.000 -0.422 0.000 0.835 72 D CB -0.258 39.974 40.800 -0.945 0.000 0.966 72 D HN 0.264 nan 8.370 nan 0.000 0.476 73 N N -0.579 118.032 118.700 -0.149 0.000 2.166 73 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 73 N C 1.683 177.238 175.510 0.075 0.000 1.019 73 N CA 0.951 53.993 53.050 -0.013 0.000 0.856 73 N CB -0.088 38.432 38.487 0.056 0.000 0.993 73 N HN 0.220 nan 8.380 nan 0.000 0.426 74 L N -0.326 120.985 121.223 0.146 0.000 2.156 74 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 74 L C 2.588 179.520 176.870 0.104 0.000 1.095 74 L CA 0.576 55.556 54.840 0.233 0.000 0.770 74 L CB -0.343 41.890 42.059 0.290 0.000 0.914 74 L HN 0.231 nan 8.230 nan 0.000 0.439 75 R N 0.514 120.892 120.500 -0.204 0.000 2.075 75 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 75 R C 2.457 178.601 176.300 -0.259 0.000 1.126 75 R CA 1.236 56.959 56.100 -0.628 0.000 0.963 75 R CB 0.006 29.908 30.300 -0.664 0.000 0.858 75 R HN 0.265 nan 8.270 nan 0.000 0.435 76 R N -0.757 119.665 120.500 -0.129 0.000 2.075 76 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 76 R C 2.347 178.638 176.300 -0.014 0.000 1.126 76 R CA 1.353 57.416 56.100 -0.062 0.000 0.963 76 R CB -0.469 29.807 30.300 -0.041 0.000 0.858 76 R HN 0.359 nan 8.270 nan 0.000 0.435 77 G N -0.060 108.753 108.800 0.022 0.000 2.422 77 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 77 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 77 G C 1.423 176.341 174.900 0.031 0.000 1.140 77 G CA 0.771 45.898 45.100 0.045 0.000 0.775 77 G HN 0.454 nan 8.290 nan 0.000 0.545 78 G N 0.884 109.694 108.800 0.017 0.000 2.403 78 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 78 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 78 G C 1.727 176.642 174.900 0.025 0.000 1.154 78 G CA 0.564 45.626 45.100 -0.064 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.538 79 I N 0.167 120.743 120.570 0.009 0.000 2.315 79 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 79 I C 2.796 178.947 176.117 0.058 0.000 1.117 79 I CA 1.245 62.566 61.300 0.036 0.000 1.404 79 I CB -0.071 37.923 38.000 -0.011 0.000 1.071 79 I HN 0.181 nan 8.210 nan 0.000 0.419 80 Q N 0.934 120.762 119.800 0.047 0.000 2.084 80 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 80 Q C 2.068 178.101 176.000 0.054 0.000 0.978 80 Q CA 2.005 57.835 55.803 0.044 0.000 0.844 80 Q CB -0.494 28.269 28.738 0.042 0.000 0.898 80 Q HN 0.473 nan 8.270 nan 0.000 0.426 81 F N 0.183 120.095 119.950 -0.063 0.000 2.102 81 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 81 F C 1.974 177.721 175.800 -0.090 0.000 1.105 81 F CA 1.645 59.594 58.000 -0.083 0.000 1.239 81 F CB -0.725 38.188 39.000 -0.146 0.000 0.991 81 F HN 0.154 nan 8.300 nan 0.000 0.474 82 A N -0.095 122.719 122.820 -0.010 0.000 1.908 82 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 82 A C 1.912 179.353 177.584 -0.238 0.000 1.181 82 A CA 2.127 54.046 52.037 -0.196 0.000 0.627 82 A CB -1.009 17.959 19.000 -0.055 0.000 0.818 82 A HN 0.460 nan 8.150 nan 0.000 0.445 83 D N -0.997 119.413 120.400 0.016 0.000 2.183 83 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 83 D C 1.980 178.309 176.300 0.048 0.000 0.969 83 D CA 1.620 55.704 54.000 0.139 0.000 0.842 83 D CB -0.469 40.406 40.800 0.124 0.000 0.957 83 D HN 0.387 nan 8.370 nan 0.000 0.484 84 T N 0.758 115.273 114.554 -0.066 0.000 2.777 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 84 T C 1.924 176.573 174.700 -0.085 0.000 1.040 84 T CA 0.668 62.729 62.100 -0.065 0.000 1.141 84 T CB 0.223 69.016 68.868 -0.124 0.000 0.868 84 T HN 0.019 nan 8.240 nan 0.000 0.444 85 R N 0.777 121.120 120.500 -0.263 0.000 2.075 85 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 85 R C 2.822 179.117 176.300 -0.009 0.000 1.126 85 R CA 1.345 57.335 56.100 -0.184 0.000 0.963 85 R CB -1.231 28.791 30.300 -0.463 0.000 0.858 85 R HN 0.475 nan 8.270 nan 0.000 0.435 86 G N -0.465 108.293 108.800 -0.070 0.000 2.422 86 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 86 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 86 G C 1.368 176.358 174.900 0.150 0.000 1.140 86 G CA 0.413 45.556 45.100 0.071 0.000 0.775 86 G HN 0.334 nan 8.290 nan 0.000 0.545 87 Y N 1.607 121.914 120.300 0.011 0.000 2.243 87 Y HA 0.286 4.836 4.550 -0.000 0.000 0.293 87 Y C 2.789 178.637 175.900 -0.087 0.000 1.124 87 Y CA 0.913 59.004 58.100 -0.016 0.000 1.159 87 Y CB -0.201 38.246 38.460 -0.022 0.000 1.008 87 Y HN 0.205 nan 8.280 nan 0.000 0.527 88 A N -1.357 121.356 122.820 -0.177 0.000 2.014 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 88 A C 0.878 178.026 177.584 -0.727 0.000 1.163 88 A CA 1.251 53.018 52.037 -0.451 0.000 0.652 88 A CB -0.574 18.183 19.000 -0.405 0.000 0.808 88 A HN 0.554 nan 8.150 nan 0.000 0.449 89 Y N -0.233 119.989 120.300 -0.129 0.000 2.641 89 Y HA 0.391 4.941 4.550 0.000 0.000 0.108 89 Y C -0.288 175.562 175.900 -0.083 0.000 0.887 89 Y CA -0.232 57.807 58.100 -0.101 0.000 1.812 89 Y CB 0.025 38.432 38.460 -0.088 0.000 1.148 89 Y HN 0.310 nan 8.280 nan 0.000 0.271 90 D N -1.493 118.998 120.400 0.151 0.000 2.581 90 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 90 D C 0.064 176.436 176.300 0.121 0.000 1.143 90 D CA -0.829 53.226 54.000 0.091 0.000 0.881 90 D CB 1.256 42.097 40.800 0.068 0.000 1.500 90 D HN 0.065 nan 8.370 nan 0.000 0.458 91 R N -0.330 120.269 120.500 0.165 0.000 2.152 91 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 91 R C 1.792 178.256 176.300 0.273 0.000 1.117 91 R CA 0.971 57.256 56.100 0.309 0.000 0.981 91 R CB -0.114 30.378 30.300 0.319 0.000 0.870 91 R HN 0.439 nan 8.270 nan 0.000 0.451 92 R N 0.884 121.478 120.500 0.156 0.000 2.280 92 R HA -0.119 4.221 4.340 -0.000 0.000 0.207 92 R C 1.454 177.798 176.300 0.074 0.000 1.043 92 R CA 1.286 57.457 56.100 0.119 0.000 1.006 92 R CB -0.074 30.234 30.300 0.012 0.000 0.885 92 R HN 0.103 nan 8.270 nan 0.000 0.467 93 D N -0.481 119.936 120.400 0.028 0.000 2.178 93 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 93 D C -0.153 176.109 176.300 -0.063 0.000 0.980 93 D CA 0.660 54.634 54.000 -0.042 0.000 0.842 93 D CB 0.246 41.003 40.800 -0.072 0.000 0.948 93 D HN -0.016 nan 8.370 nan 0.000 0.472 94 V N 1.595 121.452 119.914 -0.095 0.000 2.415 94 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 94 V C 0.659 176.758 176.094 0.008 0.000 1.042 94 V CA 0.369 62.574 62.300 -0.159 0.000 1.000 94 V CB 0.313 31.786 31.823 -0.583 0.000 1.015 94 V HN 0.348 nan 8.190 nan 0.000 0.478 95 T N 1.425 115.992 114.554 0.021 0.000 2.907 95 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 95 T C 1.190 175.922 174.700 0.054 0.000 1.066 95 T CA -0.014 62.127 62.100 0.068 0.000 1.012 95 T CB 1.863 70.763 68.868 0.053 0.000 1.184 95 T HN 0.517 nan 8.240 nan 0.000 0.522 96 G N -0.108 108.751 108.800 0.099 0.000 2.402 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 96 G C 1.453 176.231 174.900 -0.204 0.000 1.162 96 G CA 0.531 45.691 45.100 0.100 0.000 0.777 96 G HN 0.816 nan 8.290 nan 0.000 0.539 97 R N 0.034 120.384 120.500 -0.249 0.000 2.091 97 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 97 R C 2.561 178.676 176.300 -0.308 0.000 1.136 97 R CA 1.871 57.697 56.100 -0.456 0.000 0.959 97 R CB -0.311 29.896 30.300 -0.155 0.000 0.856 97 R HN 0.505 nan 8.270 nan 0.000 0.437 98 Q N 0.221 119.925 119.800 -0.160 0.000 2.046 98 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 98 Q C 2.221 178.118 176.000 -0.173 0.000 0.975 98 Q CA 1.403 57.140 55.803 -0.110 0.000 0.836 98 Q CB 0.009 28.741 28.738 -0.010 0.000 0.896 98 Q HN 0.376 nan 8.270 nan 0.000 0.428 99 L N -0.046 121.089 121.223 -0.147 0.000 2.093 99 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 99 L C 2.468 179.199 176.870 -0.233 0.000 1.085 99 L CA 0.949 55.651 54.840 -0.230 0.000 0.755 99 L CB -0.430 41.594 42.059 -0.057 0.000 0.904 99 L HN 0.269 nan 8.230 nan 0.000 0.435 100 A N -0.117 122.609 122.820 -0.157 0.000 1.902 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 100 A C 2.142 179.649 177.584 -0.128 0.000 1.181 100 A CA 1.890 53.865 52.037 -0.103 0.000 0.623 100 A CB -0.623 18.123 19.000 -0.422 0.000 0.818 100 A HN 0.432 nan 8.150 nan 0.000 0.443 101 N N 0.289 118.856 118.700 -0.222 0.000 2.166 101 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 101 N C 1.609 176.990 175.510 -0.214 0.000 1.019 101 N CA 1.714 54.650 53.050 -0.191 0.000 0.856 101 N CB -0.271 38.102 38.487 -0.189 0.000 0.993 101 N HN 0.214 nan 8.380 nan 0.000 0.426 102 V N 0.272 119.976 119.914 -0.350 0.000 2.453 102 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 102 V C 1.739 177.639 176.094 -0.322 0.000 1.048 102 V CA 1.114 63.114 62.300 -0.501 0.000 1.049 102 V CB -0.712 30.499 31.823 -1.020 0.000 0.672 102 V HN 0.223 nan 8.190 nan 0.000 0.457 103 Y N 0.720 120.911 120.300 -0.181 0.000 2.263 103 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 103 Y C 2.514 178.364 175.900 -0.083 0.000 1.130 103 Y CA 0.708 58.755 58.100 -0.089 0.000 1.179 103 Y CB -1.025 37.426 38.460 -0.014 0.000 0.998 103 Y HN 0.188 nan 8.280 nan 0.000 0.532 104 A N -0.510 122.342 122.820 0.054 0.000 1.933 104 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 104 A C 2.146 179.706 177.584 -0.041 0.000 1.175 104 A CA 1.850 53.878 52.037 -0.015 0.000 0.628 104 A CB -0.639 18.332 19.000 -0.048 0.000 0.814 104 A HN 0.402 nan 8.150 nan 0.000 0.444 105 Q N -0.522 119.238 119.800 -0.066 0.000 2.079 105 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 105 Q C 2.106 178.072 176.000 -0.056 0.000 0.974 105 Q CA 2.404 58.163 55.803 -0.074 0.000 0.840 105 Q CB -0.526 28.143 28.738 -0.115 0.000 0.898 105 Q HN 0.630 nan 8.270 nan 0.000 0.430 106 T N 0.446 114.970 114.554 -0.050 0.000 2.737 106 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 106 T C 1.722 176.397 174.700 -0.042 0.000 1.038 106 T CA 1.192 63.269 62.100 -0.039 0.000 1.144 106 T CB -0.278 68.590 68.868 -0.001 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N 0.780 122.000 121.223 -0.005 0.000 2.093 107 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 107 L C 2.982 179.866 176.870 0.024 0.000 1.085 107 L CA 1.210 56.050 54.840 -0.001 0.000 0.755 107 L CB -0.852 41.226 42.059 0.031 0.000 0.904 107 L HN 0.382 nan 8.230 nan 0.000 0.435 108 G N -1.047 107.752 108.800 -0.001 0.000 2.408 108 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 108 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 108 G C 1.573 176.519 174.900 0.076 0.000 1.150 108 G CA 1.189 46.302 45.100 0.021 0.000 0.776 108 G HN 0.272 nan 8.290 nan 0.000 0.542 109 T N 1.075 115.644 114.554 0.024 0.000 2.904 109 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 109 T C 2.371 177.077 174.700 0.009 0.000 1.059 109 T CA 0.544 62.652 62.100 0.012 0.000 1.137 109 T CB -0.045 68.811 68.868 -0.021 0.000 0.879 109 T HN 0.239 nan 8.240 nan 0.000 0.467 110 I N 0.268 120.826 120.570 -0.020 0.000 2.252 110 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 110 I C 2.040 178.188 176.117 0.053 0.000 1.102 110 I CA 1.140 62.399 61.300 -0.068 0.000 1.385 110 I CB -0.320 37.508 38.000 -0.287 0.000 1.064 110 I HN 0.140 nan 8.210 nan 0.000 0.414 111 F N 1.401 121.338 119.950 -0.021 0.000 2.269 111 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 111 F C 2.276 178.091 175.800 0.025 0.000 1.082 111 F CA 1.725 59.746 58.000 0.036 0.000 1.360 111 F CB -0.204 38.834 39.000 0.063 0.000 1.041 111 F HN -0.023 nan 8.300 nan 0.000 0.512 112 T N -1.206 113.410 114.554 0.103 0.000 2.988 112 T HA -0.016 4.334 4.350 -0.000 0.000 0.240 112 T C 1.563 176.251 174.700 -0.021 0.000 1.014 112 T CA 1.062 63.179 62.100 0.030 0.000 1.155 112 T CB -0.061 68.855 68.868 0.080 0.000 0.872 112 T HN 0.036 nan 8.240 nan 0.000 0.440 113 E N 0.950 121.144 120.200 -0.009 0.000 2.140 113 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 113 E C 1.051 177.637 176.600 -0.023 0.000 0.973 113 E CA 0.460 56.849 56.400 -0.017 0.000 0.829 113 E CB 0.165 29.858 29.700 -0.011 0.000 0.781 113 E HN 0.461 nan 8.360 nan 0.000 0.466 114 Q N -0.658 119.127 119.800 -0.025 0.000 2.317 114 Q HA 0.357 4.696 4.340 -0.000 0.000 0.229 114 Q C 0.970 176.957 176.000 -0.020 0.000 0.984 114 Q CA 0.054 55.849 55.803 -0.013 0.000 0.911 114 Q CB 1.260 29.999 28.738 0.002 0.000 1.217 114 Q HN 0.202 nan 8.270 nan 0.000 0.501 115 A N 1.992 124.810 122.820 -0.003 0.000 1.858 115 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 115 A C 0.761 178.335 177.584 -0.018 0.000 1.190 115 A CA 1.420 53.449 52.037 -0.012 0.000 0.617 115 A CB 0.040 19.041 19.000 0.001 0.000 0.827 115 A HN 0.558 nan 8.150 nan 0.000 0.443 116 K N 0.519 120.930 120.400 0.019 0.000 2.292 116 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 116 K C -2.932 173.724 176.600 0.093 0.000 0.940 116 K CA -2.399 53.907 56.287 0.031 0.000 0.811 116 K CB 1.730 34.257 32.500 0.045 0.000 1.120 116 K HN 0.115 nan 8.250 nan 0.000 0.428 117 P HA 0.035 nan 4.420 nan 0.000 0.274 117 P C -0.921 176.591 177.300 0.354 0.000 1.246 117 P CA -0.316 62.913 63.100 0.216 0.000 0.795 117 P CB 0.406 32.261 31.700 0.259 0.000 1.006 118 Y N 0.388 120.788 120.300 0.167 0.000 2.402 118 Y HA 0.062 4.612 4.550 -0.000 0.000 0.333 118 Y C 1.302 177.288 175.900 0.144 0.000 1.076 118 Y CA -0.183 57.999 58.100 0.136 0.000 1.299 118 Y CB -0.131 38.412 38.460 0.138 0.000 1.197 118 Y HN 0.367 nan 8.280 nan 0.000 0.517 119 E N 3.436 123.736 120.200 0.166 0.000 2.346 119 E HA 0.289 4.639 4.350 -0.000 0.000 0.317 119 E C -0.676 176.009 176.600 0.142 0.000 1.404 119 E CA -0.267 56.195 56.400 0.103 0.000 1.534 119 E CB -0.099 29.623 29.700 0.038 0.000 1.309 119 E HN 0.386 nan 8.360 nan 0.000 0.499 120 V N -2.009 118.032 119.914 0.210 0.000 3.114 120 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 120 V C -0.729 175.459 176.094 0.156 0.000 1.168 120 V CA -1.085 61.333 62.300 0.197 0.000 1.015 120 V CB 2.458 34.428 31.823 0.245 0.000 1.050 120 V HN 0.214 nan 8.190 nan 0.000 0.433 121 E N 1.506 121.732 120.200 0.044 0.000 2.263 121 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 121 E C -1.749 174.757 176.600 -0.157 0.000 0.884 121 E CA -0.670 55.724 56.400 -0.011 0.000 0.766 121 E CB 2.096 31.805 29.700 0.014 0.000 1.196 121 E HN 0.815 nan 8.360 nan 0.000 0.416 122 L N 2.353 123.463 121.223 -0.190 0.000 2.333 122 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 122 L C -0.611 176.104 176.870 -0.258 0.000 1.010 122 L CA -1.203 53.419 54.840 -0.363 0.000 0.818 122 L CB 1.959 43.762 42.059 -0.427 0.000 1.306 122 L HN 0.547 nan 8.230 nan 0.000 0.430 123 C N 2.261 121.358 119.300 -0.338 0.000 2.431 123 C HA 0.758 5.218 4.460 -0.000 0.000 0.321 123 C C -0.550 174.426 174.990 -0.024 0.000 1.202 123 C CA -0.318 58.640 59.018 -0.099 0.000 1.398 123 C CB 1.131 28.871 27.740 0.001 0.000 2.047 123 C HN 0.564 nan 8.230 nan 0.000 0.465 124 V N 5.703 125.725 119.914 0.180 0.000 2.448 124 V HA 0.832 4.952 4.120 -0.000 0.000 0.295 124 V C 0.442 176.770 176.094 0.390 0.000 1.025 124 V CA -0.018 62.471 62.300 0.314 0.000 0.859 124 V CB 1.413 33.443 31.823 0.345 0.000 0.988 124 V HN 1.153 nan 8.190 nan 0.000 0.431 125 A N 4.198 127.266 122.820 0.412 0.000 2.401 125 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 125 A C -0.709 177.059 177.584 0.307 0.000 1.075 125 A CA -0.606 51.635 52.037 0.341 0.000 0.746 125 A CB 1.714 20.905 19.000 0.318 0.000 1.277 125 A HN 0.799 nan 8.150 nan 0.000 0.425 126 E N 1.004 121.339 120.200 0.226 0.000 2.292 126 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 126 E C -1.050 175.615 176.600 0.108 0.000 0.881 126 E CA -0.679 55.831 56.400 0.183 0.000 0.754 126 E CB 2.062 31.882 29.700 0.200 0.000 1.201 126 E HN 0.787 nan 8.360 nan 0.000 0.425 127 V N 0.423 120.382 119.914 0.076 0.000 3.177 127 V HA 0.916 5.036 4.120 -0.000 0.000 0.319 127 V C 0.256 176.347 176.094 -0.006 0.000 1.125 127 V CA -0.579 61.739 62.300 0.031 0.000 1.029 127 V CB 1.153 32.992 31.823 0.028 0.000 1.119 127 V HN 0.804 nan 8.190 nan 0.000 0.452 128 A N 0.283 123.104 122.820 0.002 0.000 2.346 128 A HA 0.425 4.744 4.320 -0.000 0.000 0.252 128 A C 0.344 177.926 177.584 -0.004 0.000 1.089 128 A CA -0.329 51.722 52.037 0.023 0.000 0.797 128 A CB -0.347 18.678 19.000 0.041 0.000 1.047 128 A HN 1.000 nan 8.150 nan 0.000 0.494 129 H N -0.857 118.267 119.070 0.089 0.000 2.603 129 H HA 0.092 4.648 4.556 -0.000 0.000 0.370 129 H C -0.616 174.793 175.328 0.134 0.000 1.225 129 H CA 0.438 56.558 56.048 0.120 0.000 1.410 129 H CB 0.416 30.244 29.762 0.109 0.000 1.495 129 H HN 0.654 nan 8.280 nan 0.000 0.602 130 Y N 0.450 120.848 120.300 0.164 0.000 2.721 130 Y HA 0.043 4.593 4.550 -0.000 0.000 0.329 130 Y C 1.302 177.252 175.900 0.082 0.000 1.211 130 Y CA 1.176 59.333 58.100 0.095 0.000 1.512 130 Y CB -0.128 38.381 38.460 0.081 0.000 1.249 130 Y HN 0.951 nan 8.280 nan 0.000 0.549 131 G N 4.054 112.551 108.800 -0.505 0.000 2.143 131 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 131 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 131 G C -0.258 174.552 174.900 -0.150 0.000 0.991 131 G CA 0.225 45.080 45.100 -0.409 0.000 0.689 131 G HN 0.629 nan 8.290 nan 0.000 0.522 132 E N -0.116 120.044 120.200 -0.066 0.000 2.288 132 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 132 E C -0.770 175.827 176.600 -0.005 0.000 0.885 132 E CA -0.743 55.652 56.400 -0.008 0.000 0.767 132 E CB 1.633 31.368 29.700 0.059 0.000 1.220 132 E HN 0.084 nan 8.360 nan 0.000 0.427 133 T N 2.687 117.239 114.554 -0.004 0.000 2.753 133 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 133 T C -0.347 174.358 174.700 0.009 0.000 0.981 133 T CA -0.426 61.670 62.100 -0.007 0.000 0.956 133 T CB 0.323 69.183 68.868 -0.013 0.000 0.936 133 T HN 0.313 nan 8.240 nan 0.000 0.463 134 K N 2.482 122.888 120.400 0.010 0.000 2.561 134 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 134 K C -0.901 175.703 176.600 0.007 0.000 0.942 134 K CA -0.920 55.378 56.287 0.018 0.000 0.818 134 K CB 1.953 34.479 32.500 0.043 0.000 1.306 134 K HN 0.421 nan 8.250 nan 0.000 0.435 135 R N 3.988 124.490 120.500 0.003 0.000 2.442 135 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 135 R C -2.333 173.961 176.300 -0.009 0.000 1.069 135 R CA -0.820 55.277 56.100 -0.005 0.000 1.022 135 R CB 0.428 30.722 30.300 -0.010 0.000 0.976 135 R HN 0.327 nan 8.270 nan 0.000 0.443 136 P HA -0.035 nan 4.420 nan 0.000 0.266 136 P C -1.159 176.115 177.300 -0.044 0.000 1.195 136 P CA 0.386 63.478 63.100 -0.013 0.000 0.768 136 P CB 0.608 32.300 31.700 -0.014 0.000 0.838 137 E N 1.821 121.999 120.200 -0.037 0.000 2.183 137 E HA 0.507 4.857 4.350 -0.000 0.000 0.271 137 E C -0.982 175.504 176.600 -0.191 0.000 0.919 137 E CA -0.605 55.704 56.400 -0.152 0.000 0.781 137 E CB 0.994 30.659 29.700 -0.057 0.000 1.140 137 E HN 0.224 nan 8.360 nan 0.000 0.402 138 L N 3.254 124.241 121.223 -0.393 0.000 2.385 138 L HA 0.443 4.782 4.340 -0.000 0.000 0.273 138 L C -1.383 175.204 176.870 -0.471 0.000 0.990 138 L CA -0.516 54.170 54.840 -0.257 0.000 0.821 138 L CB 0.914 42.885 42.059 -0.147 0.000 1.279 138 L HN 0.495 nan 8.230 nan 0.000 0.412 139 Y N 1.673 121.984 120.300 0.018 0.000 2.409 139 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 139 Y C -0.051 175.841 175.900 -0.014 0.000 0.973 139 Y CA -0.738 57.361 58.100 -0.002 0.000 1.064 139 Y CB 2.026 40.499 38.460 0.023 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.506 124.064 120.500 0.097 0.000 2.343 140 R HA 0.693 5.033 4.340 -0.000 0.000 0.320 140 R C -1.956 174.354 176.300 0.016 0.000 0.956 140 R CA -0.641 55.472 56.100 0.022 0.000 0.836 140 R CB 0.569 30.855 30.300 -0.024 0.000 1.151 140 R HN 0.732 nan 8.270 nan 0.000 0.450 141 I N 3.701 124.262 120.570 -0.015 0.000 2.406 141 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 141 I C 0.396 176.468 176.117 -0.074 0.000 0.999 141 I CA -0.357 60.922 61.300 -0.035 0.000 1.124 141 I CB 2.112 40.111 38.000 -0.003 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.269 115.743 114.554 -0.133 0.000 2.936 142 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 142 T C 1.246 175.813 174.700 -0.222 0.000 1.003 142 T CA -0.455 61.528 62.100 -0.196 0.000 1.005 142 T CB 0.627 69.266 68.868 -0.382 0.000 1.097 142 T HN 0.592 nan 8.240 nan 0.000 0.532 143 Y N 0.662 120.937 120.300 -0.042 0.000 2.283 143 Y HA -0.164 4.386 4.550 -0.000 0.000 0.285 143 Y C 1.665 177.477 175.900 -0.147 0.000 1.176 143 Y CA 1.624 59.722 58.100 -0.004 0.000 1.229 143 Y CB -1.111 37.398 38.460 0.081 0.000 0.975 143 Y HN 0.679 nan 8.280 nan 0.000 0.537 144 D N -1.057 118.915 120.400 -0.714 0.000 2.360 144 D HA 0.176 4.816 4.640 -0.000 0.000 0.210 144 D C 1.745 177.758 176.300 -0.479 0.000 1.047 144 D CA 0.628 54.053 54.000 -0.959 0.000 0.854 144 D CB 0.091 40.100 40.800 -1.317 0.000 0.936 144 D HN 0.555 nan 8.370 nan 0.000 0.514 145 G N -0.096 108.516 108.800 -0.313 0.000 2.148 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.203 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.203 145 G C 0.052 174.849 174.900 -0.172 0.000 0.993 145 G CA 0.045 45.039 45.100 -0.177 0.000 0.661 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.029 115.589 115.700 -0.234 0.000 2.548 146 S HA 0.626 5.096 4.470 -0.000 0.000 0.277 146 S C 0.174 174.702 174.600 -0.119 0.000 1.315 146 S CA -0.074 58.018 58.200 -0.180 0.000 1.050 146 S CB 1.621 64.687 63.200 -0.223 0.000 0.918 146 S HN 0.713 nan 8.310 nan 0.000 0.497 147 I N 2.525 123.053 120.570 -0.071 0.000 2.465 147 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 147 I C -0.749 175.370 176.117 0.003 0.000 1.014 147 I CA -0.683 60.608 61.300 -0.015 0.000 1.093 147 I CB 1.148 39.148 38.000 0.001 0.000 1.267 147 I HN 0.666 nan 8.210 nan 0.000 0.431 148 A N 5.484 128.317 122.820 0.021 0.000 2.356 148 A HA 0.438 4.758 4.320 -0.000 0.000 0.310 148 A C -1.289 176.288 177.584 -0.011 0.000 1.075 148 A CA -0.592 51.438 52.037 -0.011 0.000 0.746 148 A CB 1.250 20.216 19.000 -0.056 0.000 1.221 148 A HN 0.686 nan 8.150 nan 0.000 0.443 149 D N 2.293 122.661 120.400 -0.054 0.000 2.393 149 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 149 D C -0.487 175.663 176.300 -0.250 0.000 1.192 149 D CA 0.168 54.052 54.000 -0.192 0.000 0.882 149 D CB 0.638 41.357 40.800 -0.136 0.000 1.038 149 D HN 0.388 nan 8.370 nan 0.000 0.499 150 E N 4.146 124.163 120.200 -0.305 0.000 2.200 150 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 150 E C -1.673 174.695 176.600 -0.387 0.000 1.015 150 E CA -1.836 54.363 56.400 -0.334 0.000 0.819 150 E CB 1.623 31.137 29.700 -0.309 0.000 1.081 150 E HN 0.325 nan 8.360 nan 0.000 0.397 151 P HA 0.045 nan 4.420 nan 0.000 0.226 151 P C 0.512 177.479 177.300 -0.555 0.000 1.161 151 P CA 1.063 63.838 63.100 -0.540 0.000 0.804 151 P CB 0.405 31.683 31.700 -0.702 0.000 0.829 152 H N -2.428 116.425 119.070 -0.363 0.000 2.426 152 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 152 H C 0.303 175.445 175.328 -0.310 0.000 0.990 152 H CA -0.080 55.719 56.048 -0.415 0.000 1.237 152 H CB 0.324 29.668 29.762 -0.695 0.000 1.466 152 H HN 0.066 nan 8.280 nan 0.000 0.525 153 F N -1.085 118.745 119.950 -0.199 0.000 2.668 153 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 153 F C -1.795 173.945 175.800 -0.101 0.000 1.117 153 F CA -1.521 56.391 58.000 -0.147 0.000 0.951 153 F CB 1.246 40.144 39.000 -0.171 0.000 1.323 153 F HN -0.311 nan 8.300 nan 0.000 0.451 154 V N 2.034 122.049 119.914 0.168 0.000 2.709 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 154 V C -1.058 175.130 176.094 0.157 0.000 1.062 154 V CA -0.832 61.526 62.300 0.096 0.000 0.901 154 V CB 1.836 33.682 31.823 0.038 0.000 1.003 154 V HN 0.802 nan 8.190 nan 0.000 0.425 155 V N 5.613 125.609 119.914 0.135 0.000 2.531 155 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 155 V C -0.358 175.768 176.094 0.053 0.000 1.034 155 V CA -0.357 62.003 62.300 0.099 0.000 0.865 155 V CB 1.726 33.616 31.823 0.112 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.962 122.578 119.600 0.027 0.000 2.457 156 M HA 0.808 5.288 4.480 -0.000 0.000 0.300 156 M C 0.264 176.567 176.300 0.004 0.000 1.141 156 M CA -0.259 55.044 55.300 0.004 0.000 0.901 156 M CB 2.422 34.997 32.600 -0.041 0.000 1.687 156 M HN 0.951 nan 8.290 nan 0.000 0.449 157 G N 0.991 109.801 108.800 0.017 0.000 2.731 157 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 157 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 157 G C 0.155 175.072 174.900 0.028 0.000 1.395 157 G CA -0.159 44.955 45.100 0.024 0.000 0.870 157 G HN 1.639 nan 8.290 nan 0.000 0.591 158 G N 0.002 108.821 108.800 0.031 0.000 2.556 158 G HA2 0.162 4.122 3.960 -0.000 0.000 0.283 158 G HA3 0.162 4.122 3.960 -0.000 0.000 0.283 158 G C 0.443 175.358 174.900 0.026 0.000 1.177 158 G CA 0.985 46.101 45.100 0.027 0.000 0.978 158 G HN 2.409 nan 8.290 nan 0.000 0.554 159 T N 0.940 115.508 114.554 0.022 0.000 2.832 159 T HA 0.571 4.921 4.350 -0.000 0.000 0.313 159 T C 1.361 176.075 174.700 0.024 0.000 1.035 159 T CA 0.495 62.608 62.100 0.022 0.000 0.950 159 T CB 1.355 70.233 68.868 0.017 0.000 0.984 159 T HN 0.663 nan 8.240 nan 0.000 0.486 160 T N 2.765 117.338 114.554 0.031 0.000 2.701 160 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 160 T C 1.905 176.627 174.700 0.037 0.000 1.040 160 T CA 1.186 63.309 62.100 0.038 0.000 1.147 160 T CB -0.141 68.755 68.868 0.046 0.000 0.865 160 T HN 0.516 nan 8.240 nan 0.000 0.426 161 E N 1.219 121.440 120.200 0.034 0.000 2.086 161 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 161 E C -0.505 176.108 176.600 0.021 0.000 1.012 161 E CA 1.594 58.013 56.400 0.031 0.000 0.812 161 E CB -1.298 28.419 29.700 0.027 0.000 0.743 161 E HN 0.434 nan 8.360 nan 0.000 0.453 162 P HA -0.072 nan 4.420 nan 0.000 0.219 162 P C 0.992 178.285 177.300 -0.011 0.000 1.150 162 P CA 1.041 64.142 63.100 0.002 0.000 0.814 162 P CB 0.102 31.803 31.700 0.002 0.000 0.787 163 I N -1.085 119.479 120.570 -0.010 0.000 2.406 163 I HA -0.112 4.058 4.170 -0.000 0.000 0.249 163 I C 2.249 178.330 176.117 -0.060 0.000 1.122 163 I CA 0.994 62.275 61.300 -0.031 0.000 1.431 163 I CB -0.690 37.301 38.000 -0.015 0.000 1.087 163 I HN -0.112 nan 8.210 nan 0.000 0.424 164 A N 1.107 123.921 122.820 -0.009 0.000 1.930 164 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 164 A C 2.035 179.617 177.584 -0.004 0.000 1.175 164 A CA 1.532 53.589 52.037 0.033 0.000 0.627 164 A CB -0.470 18.607 19.000 0.129 0.000 0.815 164 A HN 0.371 nan 8.150 nan 0.000 0.443 165 N N 0.372 119.070 118.700 -0.003 0.000 2.250 165 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 165 N C 1.750 177.235 175.510 -0.042 0.000 1.017 165 N CA 1.327 54.375 53.050 -0.003 0.000 0.866 165 N CB -0.463 38.029 38.487 0.008 0.000 0.985 165 N HN 0.434 nan 8.380 nan 0.000 0.429 166 A N 0.175 122.957 122.820 -0.064 0.000 2.119 166 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 166 A C 2.031 179.540 177.584 -0.126 0.000 1.153 166 A CA 0.703 52.695 52.037 -0.075 0.000 0.692 166 A CB -0.173 18.790 19.000 -0.062 0.000 0.799 166 A HN 0.147 nan 8.150 nan 0.000 0.458 167 L N -1.166 119.919 121.223 -0.229 0.000 2.357 167 L HA 0.240 4.580 4.340 -0.000 0.000 0.211 167 L C 1.960 178.590 176.870 -0.399 0.000 1.075 167 L CA 1.453 56.045 54.840 -0.413 0.000 0.830 167 L CB -0.359 41.235 42.059 -0.775 0.000 0.996 167 L HN 0.261 nan 8.230 nan 0.000 0.467 168 K N -0.511 119.739 120.400 -0.249 0.000 2.360 168 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 168 K C 1.509 178.131 176.600 0.037 0.000 1.046 168 K CA 1.374 57.675 56.287 0.023 0.000 0.945 168 K CB 0.203 32.776 32.500 0.121 0.000 0.750 168 K HN 0.441 nan 8.250 nan 0.000 0.464 169 E N -1.234 118.959 120.200 -0.010 0.000 2.290 169 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 169 E C 1.347 177.948 176.600 0.002 0.000 0.948 169 E CA 0.717 57.119 56.400 0.004 0.000 0.895 169 E CB 0.597 30.293 29.700 -0.007 0.000 0.865 169 E HN 0.196 nan 8.360 nan 0.000 0.486 170 S N -0.223 115.467 115.700 -0.017 0.000 2.556 170 S HA 0.045 4.515 4.470 -0.000 0.000 0.216 170 S C 0.249 174.851 174.600 0.003 0.000 0.970 170 S CA -0.528 57.661 58.200 -0.018 0.000 0.912 170 S CB -0.270 62.906 63.200 -0.041 0.000 0.790 170 S HN 0.166 nan 8.310 nan 0.000 0.504 171 Y N 2.838 123.079 120.300 -0.098 0.000 2.411 171 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 171 Y C 0.065 175.931 175.900 -0.058 0.000 1.186 171 Y CA -0.513 57.541 58.100 -0.078 0.000 1.381 171 Y CB 0.439 38.869 38.460 -0.050 0.000 1.273 171 Y HN 0.317 nan 8.280 nan 0.000 0.546 172 A N 6.072 128.418 122.820 -0.790 0.000 2.375 172 A HA 0.352 4.672 4.320 -0.000 0.000 0.295 172 A C 0.624 177.706 177.584 -0.836 0.000 1.066 172 A CA -0.679 51.013 52.037 -0.575 0.000 0.722 172 A CB 0.911 19.731 19.000 -0.300 0.000 1.206 172 A HN 0.856 nan 8.150 nan 0.000 0.435 173 E N 1.542 121.437 120.200 -0.508 0.000 2.049 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 173 E C 0.181 176.695 176.600 -0.143 0.000 1.007 173 E CA 1.714 57.967 56.400 -0.245 0.000 0.809 173 E CB 0.123 29.802 29.700 -0.034 0.000 0.749 173 E HN 0.719 nan 8.360 nan 0.000 0.450 174 N N -0.243 118.386 118.700 -0.118 0.000 2.380 174 N HA 0.188 4.928 4.740 -0.000 0.000 0.255 174 N C -0.906 174.576 175.510 -0.046 0.000 1.158 174 N CA 0.039 53.052 53.050 -0.062 0.000 0.878 174 N CB 0.811 39.273 38.487 -0.043 0.000 1.138 174 N HN 0.073 nan 8.380 nan 0.000 0.509 175 A N 0.438 123.209 122.820 -0.081 0.000 2.540 175 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 175 A C 0.984 178.609 177.584 0.069 0.000 1.061 175 A CA -0.185 51.824 52.037 -0.046 0.000 0.758 175 A CB -0.011 18.923 19.000 -0.111 0.000 0.991 175 A HN 0.404 nan 8.150 nan 0.000 0.502 176 S N 2.053 117.782 115.700 0.049 0.000 2.617 176 S HA 0.255 4.725 4.470 -0.000 0.000 0.259 176 S C 1.159 175.788 174.600 0.049 0.000 1.301 176 S CA 0.027 58.287 58.200 0.100 0.000 0.984 176 S CB 0.301 63.527 63.200 0.044 0.000 0.954 176 S HN 1.060 nan 8.310 nan 0.000 0.572 177 L N 1.443 122.672 121.223 0.010 0.000 1.970 177 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 177 L C 2.835 179.596 176.870 -0.182 0.000 1.071 177 L CA 2.882 57.576 54.840 -0.243 0.000 0.751 177 L CB -1.867 40.092 42.059 -0.167 0.000 0.889 177 L HN 1.084 nan 8.230 nan 0.000 0.432 178 T N -3.983 110.515 114.554 -0.093 0.000 2.803 178 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 178 T C 1.715 176.372 174.700 -0.071 0.000 1.052 178 T CA 1.539 63.595 62.100 -0.073 0.000 1.136 178 T CB -0.676 68.165 68.868 -0.043 0.000 0.864 178 T HN 0.436 nan 8.240 nan 0.000 0.467 179 D N 1.702 122.063 120.400 -0.065 0.000 2.091 179 D HA 0.078 4.718 4.640 -0.000 0.000 0.199 179 D C 2.570 178.824 176.300 -0.076 0.000 0.980 179 D CA 1.348 55.311 54.000 -0.062 0.000 0.831 179 D CB -0.310 40.459 40.800 -0.052 0.000 0.987 179 D HN 0.545 nan 8.370 nan 0.000 0.460 180 A N 1.591 124.355 122.820 -0.094 0.000 1.972 180 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 180 A C 2.172 179.695 177.584 -0.103 0.000 1.169 180 A CA 0.644 52.624 52.037 -0.095 0.000 0.635 180 A CB -0.552 18.386 19.000 -0.104 0.000 0.810 180 A HN 0.213 nan 8.150 nan 0.000 0.446 181 L N -0.470 120.675 121.223 -0.130 0.000 2.027 181 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 181 L C 2.543 179.372 176.870 -0.069 0.000 1.074 181 L CA 2.206 56.982 54.840 -0.107 0.000 0.745 181 L CB -0.705 41.284 42.059 -0.117 0.000 0.898 181 L HN 0.534 nan 8.230 nan 0.000 0.433 182 R N -0.046 120.416 120.500 -0.064 0.000 2.096 182 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 182 R C 2.282 178.555 176.300 -0.046 0.000 1.127 182 R CA 1.418 57.489 56.100 -0.049 0.000 0.968 182 R CB -0.192 30.080 30.300 -0.045 0.000 0.861 182 R HN 0.410 nan 8.270 nan 0.000 0.440 183 I N 0.448 120.988 120.570 -0.050 0.000 2.394 183 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 183 I C 2.448 178.536 176.117 -0.049 0.000 1.136 183 I CA 1.080 62.351 61.300 -0.048 0.000 1.425 183 I CB -0.227 37.745 38.000 -0.048 0.000 1.079 183 I HN 0.266 nan 8.210 nan 0.000 0.425 184 A N 0.336 123.130 122.820 -0.044 0.000 1.897 184 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 184 A C 2.374 179.938 177.584 -0.033 0.000 1.181 184 A CA 1.230 53.244 52.037 -0.038 0.000 0.620 184 A CB -0.783 18.200 19.000 -0.028 0.000 0.821 184 A HN 0.203 nan 8.150 nan 0.000 0.443 185 V N 0.082 119.977 119.914 -0.030 0.000 2.427 185 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 185 V C 2.986 179.065 176.094 -0.025 0.000 1.051 185 V CA 1.712 63.998 62.300 -0.023 0.000 1.048 185 V CB -1.301 30.509 31.823 -0.023 0.000 0.666 185 V HN 0.605 nan 8.190 nan 0.000 0.456 186 A N 0.557 123.359 122.820 -0.031 0.000 1.841 186 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 186 A C 2.443 180.007 177.584 -0.034 0.000 1.199 186 A CA 2.259 54.277 52.037 -0.031 0.000 0.621 186 A CB -1.108 17.870 19.000 -0.036 0.000 0.835 186 A HN 0.582 nan 8.150 nan 0.000 0.445 187 A N -1.038 121.755 122.820 -0.047 0.000 2.076 187 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 187 A C 2.012 179.570 177.584 -0.043 0.000 1.160 187 A CA 1.476 53.478 52.037 -0.058 0.000 0.653 187 A CB -0.459 18.485 19.000 -0.094 0.000 0.801 187 A HN 0.416 nan 8.150 nan 0.000 0.455 188 L N -0.198 121.007 121.223 -0.030 0.000 2.046 188 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 188 L C 2.588 179.450 176.870 -0.013 0.000 1.077 188 L CA 1.912 56.742 54.840 -0.016 0.000 0.747 188 L CB -1.228 40.827 42.059 -0.007 0.000 0.896 188 L HN 0.472 nan 8.230 nan 0.000 0.432 189 R N -0.367 120.124 120.500 -0.015 0.000 2.096 189 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 189 R C 1.358 177.651 176.300 -0.012 0.000 1.127 189 R CA 0.640 56.733 56.100 -0.011 0.000 0.968 189 R CB -0.484 29.809 30.300 -0.012 0.000 0.861 189 R HN 0.360 nan 8.270 nan 0.000 0.440 205 V N 0.888 120.802 119.914 -0.000 0.000 2.568 205 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 205 V C 2.932 179.029 176.094 0.005 0.000 1.072 205 V CA 2.930 65.231 62.300 0.002 0.000 1.084 205 V CB -0.545 31.278 31.823 0.000 0.000 0.676 205 V HN 1.068 nan 8.190 nan 0.000 0.469 206 A N -0.022 122.800 122.820 0.004 0.000 2.238 206 A HA 0.035 4.355 4.320 -0.000 0.000 0.208 206 A C 2.054 179.642 177.584 0.007 0.000 1.177 206 A CA 1.206 53.246 52.037 0.005 0.000 0.804 206 A CB -0.191 18.811 19.000 0.002 0.000 0.823 206 A HN 0.676 nan 8.150 nan 0.000 0.482 207 S N -1.744 113.961 115.700 0.008 0.000 2.733 207 S HA 0.511 4.981 4.470 -0.000 0.000 0.247 207 S C -0.059 174.551 174.600 0.017 0.000 1.043 207 S CA -0.421 57.785 58.200 0.011 0.000 1.066 207 S CB -0.223 62.983 63.200 0.009 0.000 1.045 207 S HN 0.211 nan 8.310 nan 0.000 0.586 208 L N 1.679 122.912 121.223 0.018 0.000 2.346 208 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 208 L C -0.470 176.419 176.870 0.032 0.000 1.007 208 L CA -0.450 54.405 54.840 0.024 0.000 0.818 208 L CB 2.178 44.246 42.059 0.016 0.000 1.284 208 L HN 0.231 nan 8.230 nan 0.000 0.424 209 E N 2.317 122.544 120.200 0.046 0.000 2.185 209 E HA 0.564 4.914 4.350 -0.000 0.000 0.261 209 E C -1.813 174.828 176.600 0.067 0.000 0.879 209 E CA -0.504 55.933 56.400 0.062 0.000 0.756 209 E CB 2.019 31.768 29.700 0.082 0.000 1.152 209 E HN 0.303 nan 8.360 nan 0.000 0.416 210 V N 2.613 122.558 119.914 0.053 0.000 2.735 210 V HA 0.904 5.024 4.120 -0.000 0.000 0.310 210 V C -0.587 175.519 176.094 0.020 0.000 1.061 210 V CA -0.483 61.844 62.300 0.045 0.000 0.913 210 V CB 1.620 33.447 31.823 0.006 0.000 1.005 210 V HN 0.817 nan 8.190 nan 0.000 0.428 211 A N 3.408 126.250 122.820 0.036 0.000 2.604 211 A HA 0.930 5.250 4.320 -0.000 0.000 0.295 211 A C -1.136 176.436 177.584 -0.020 0.000 1.067 211 A CA -0.446 51.531 52.037 -0.100 0.000 0.683 211 A CB 2.086 20.941 19.000 -0.243 0.000 1.281 211 A HN 1.578 nan 8.150 nan 0.000 0.407 212 V N -1.021 118.804 119.914 -0.149 0.000 2.914 212 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 212 V C -0.571 175.540 176.094 0.028 0.000 1.084 212 V CA -0.842 61.455 62.300 -0.005 0.000 0.963 212 V CB 1.795 33.644 31.823 0.044 0.000 1.025 212 V HN 0.783 nan 8.190 nan 0.000 0.432 213 L N 2.485 123.804 121.223 0.160 0.000 2.360 213 L HA 0.424 4.764 4.340 -0.000 0.000 0.265 213 L C -0.351 176.604 176.870 0.141 0.000 1.066 213 L CA -0.200 54.764 54.840 0.207 0.000 0.929 213 L CB 0.675 42.885 42.059 0.253 0.000 1.306 213 L HN 0.810 nan 8.230 nan 0.000 0.434 214 D N 2.360 122.832 120.400 0.121 0.000 2.344 214 D HA 0.140 4.780 4.640 -0.000 0.000 0.253 214 D C 1.030 177.378 176.300 0.080 0.000 1.255 214 D CA 0.009 54.069 54.000 0.100 0.000 0.894 214 D CB 1.724 42.582 40.800 0.096 0.000 1.067 214 D HN 0.514 nan 8.370 nan 0.000 0.492 215 A N 4.390 127.234 122.820 0.041 0.000 2.248 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.210 215 A C 1.764 179.424 177.584 0.126 0.000 1.174 215 A CA 0.477 52.547 52.037 0.055 0.000 0.750 215 A CB -0.357 18.640 19.000 -0.004 0.000 0.780 215 A HN 0.684 nan 8.150 nan 0.000 0.478 216 N N -0.320 118.461 118.700 0.134 0.000 2.280 216 N HA 0.034 4.774 4.740 -0.000 0.000 0.192 216 N C -0.024 175.617 175.510 0.217 0.000 1.109 216 N CA -0.079 53.104 53.050 0.223 0.000 0.855 216 N CB 0.182 38.756 38.487 0.144 0.000 0.974 216 N HN 0.447 nan 8.380 nan 0.000 0.482 217 R N 0.941 121.511 120.500 0.116 0.000 2.410 217 R HA 0.186 4.526 4.340 -0.000 0.000 0.288 217 R C -1.556 174.683 176.300 -0.103 0.000 1.051 217 R CA -1.553 54.544 56.100 -0.006 0.000 1.021 217 R CB 0.916 31.229 30.300 0.022 0.000 1.032 217 R HN 0.017 nan 8.270 nan 0.000 0.481 218 P HA -0.213 nan 4.420 nan 0.000 0.216 218 P C 0.699 177.943 177.300 -0.094 0.000 1.157 218 P CA 1.631 64.473 63.100 -0.431 0.000 0.880 218 P CB 0.285 31.772 31.700 -0.354 0.000 0.791 219 R N -2.471 118.006 120.500 -0.037 0.000 3.609 219 R HA 0.226 4.566 4.340 -0.000 0.000 0.149 219 R C 0.213 176.532 176.300 0.031 0.000 0.948 219 R CA -0.187 55.928 56.100 0.025 0.000 1.014 219 R CB 0.486 30.790 30.300 0.006 0.000 1.404 219 R HN -0.129 nan 8.270 nan 0.000 0.493 220 R N 1.215 121.726 120.500 0.019 0.000 2.272 220 R HA 0.228 4.568 4.340 -0.000 0.000 0.334 220 R C 0.473 176.831 176.300 0.095 0.000 1.117 220 R CA 0.180 56.310 56.100 0.050 0.000 0.966 220 R CB 1.367 31.692 30.300 0.043 0.000 1.049 220 R HN 0.364 nan 8.270 nan 0.000 0.477 221 A N 4.386 127.282 122.820 0.128 0.000 2.014 221 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 221 A C 0.601 178.308 177.584 0.206 0.000 1.163 221 A CA 0.421 52.547 52.037 0.149 0.000 0.652 221 A CB -0.077 19.009 19.000 0.143 0.000 0.808 221 A HN 0.626 nan 8.150 nan 0.000 0.449 222 F N 0.939 120.950 119.950 0.101 0.000 2.543 222 F HA 0.423 4.950 4.527 -0.000 0.000 0.375 222 F C 0.676 176.536 175.800 0.100 0.000 1.075 222 F CA 0.204 58.279 58.000 0.126 0.000 1.225 222 F CB 0.295 39.370 39.000 0.126 0.000 1.099 222 F HN 0.141 nan 8.300 nan 0.000 0.561 223 R N 5.968 126.215 120.500 -0.421 0.000 2.548 223 R HA 0.382 4.722 4.340 -0.000 0.000 0.280 223 R C -1.143 174.903 176.300 -0.424 0.000 1.061 223 R CA -0.872 55.072 56.100 -0.260 0.000 0.915 223 R CB 1.354 31.599 30.300 -0.092 0.000 1.210 223 R HN 0.728 nan 8.270 nan 0.000 0.442 224 R N 3.968 124.325 120.500 -0.239 0.000 2.349 224 R HA 0.404 4.743 4.340 -0.000 0.000 0.299 224 R C -0.267 175.987 176.300 -0.076 0.000 1.027 224 R CA -0.353 55.655 56.100 -0.153 0.000 0.958 224 R CB 1.089 31.384 30.300 -0.009 0.000 1.047 224 R HN 0.454 nan 8.270 nan 0.000 0.468 225 I N 3.190 123.722 120.570 -0.063 0.000 2.388 225 I HA 0.175 4.345 4.170 -0.000 0.000 0.281 225 I C 0.148 176.256 176.117 -0.016 0.000 1.046 225 I CA -0.351 60.926 61.300 -0.038 0.000 1.187 225 I CB 1.207 39.177 38.000 -0.050 0.000 1.351 225 I HN 0.643 nan 8.210 nan 0.000 0.472 226 T N 1.159 115.710 114.554 -0.005 0.000 2.930 226 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 226 T C 0.821 175.523 174.700 0.004 0.000 1.052 226 T CA -0.054 62.050 62.100 0.006 0.000 1.017 226 T CB 1.961 70.839 68.868 0.018 0.000 1.137 226 T HN 0.781 nan 8.240 nan 0.000 0.511 227 G N 1.534 110.337 108.800 0.006 0.000 2.690 227 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G C 1.345 176.245 174.900 -0.000 0.000 1.250 227 G CA 1.512 46.614 45.100 0.004 0.000 0.994 227 G HN 1.448 nan 8.290 nan 0.000 0.549 228 S N 0.525 116.225 115.700 0.000 0.000 2.370 228 S HA 0.015 4.485 4.470 -0.000 0.000 0.226 228 S C 2.782 177.380 174.600 -0.004 0.000 1.033 228 S CA 2.382 60.581 58.200 -0.001 0.000 1.011 228 S CB -0.684 62.516 63.200 0.000 0.000 0.852 228 S HN 1.768 nan 8.310 nan 0.000 0.457 229 A N 0.622 123.439 122.820 -0.005 0.000 1.968 229 A HA 0.099 4.418 4.320 -0.000 0.000 0.217 229 A C 2.053 179.629 177.584 -0.014 0.000 1.169 229 A CA 1.324 53.356 52.037 -0.008 0.000 0.638 229 A CB -0.569 18.426 19.000 -0.008 0.000 0.812 229 A HN 0.557 nan 8.150 nan 0.000 0.446 230 L N -0.919 120.296 121.223 -0.013 0.000 2.179 230 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 230 L C 2.276 179.136 176.870 -0.016 0.000 1.096 230 L CA 2.092 56.922 54.840 -0.017 0.000 0.779 230 L CB -0.576 41.475 42.059 -0.013 0.000 0.922 230 L HN 0.420 nan 8.230 nan 0.000 0.443 231 Q N 0.140 119.933 119.800 -0.011 0.000 1.993 231 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 231 Q C 2.222 178.214 176.000 -0.013 0.000 0.984 231 Q CA 2.367 58.163 55.803 -0.010 0.000 0.837 231 Q CB -0.548 28.185 28.738 -0.007 0.000 0.902 231 Q HN 0.557 nan 8.270 nan 0.000 0.423 232 A N -0.440 122.373 122.820 -0.012 0.000 2.070 232 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 232 A C 1.933 179.507 177.584 -0.017 0.000 1.159 232 A CA 1.260 53.289 52.037 -0.012 0.000 0.656 232 A CB -0.519 18.475 19.000 -0.010 0.000 0.800 232 A HN 0.439 nan 8.150 nan 0.000 0.453 233 L N -1.390 119.821 121.223 -0.021 0.000 2.446 233 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 233 L C 0.773 177.623 176.870 -0.033 0.000 1.116 233 L CA 0.389 55.211 54.840 -0.030 0.000 0.844 233 L CB -0.041 41.995 42.059 -0.037 0.000 0.970 233 L HN 0.372 nan 8.230 nan 0.000 0.457 234 L N 0.000 121.206 121.223 -0.028 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502