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 2wdn_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.381 55.300 0.135 0.000 0.988 1 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2 K N 1.383 121.669 120.400 -0.189 0.000 4.989 2 K HA -0.091 4.229 4.320 -0.000 0.000 0.313 2 K C 0.852 176.967 176.600 -0.810 0.000 0.687 2 K CA 1.069 56.959 56.287 -0.663 0.000 0.840 2 K CB -1.049 31.288 32.500 -0.272 0.000 2.050 2 K HN 0.598 nan 8.250 nan 0.000 0.358 3 G N 1.296 109.173 108.800 -1.538 0.000 2.535 3 G HA2 0.750 4.710 3.960 -0.000 0.000 0.303 3 G HA3 0.750 4.710 3.960 -0.000 0.000 0.303 3 G C -0.640 174.048 174.900 -0.353 0.000 1.237 3 G CA -0.512 44.183 45.100 -0.675 0.000 0.986 3 G HN 0.491 nan 8.290 nan 0.000 0.494 4 I N -1.403 119.105 120.570 -0.103 0.000 2.622 4 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 4 I C -1.332 174.778 176.117 -0.012 0.000 1.772 4 I CA -0.564 60.741 61.300 0.009 0.000 1.042 4 I CB 0.544 38.615 38.000 0.118 0.000 1.590 4 I HN 0.494 nan 8.210 nan 0.000 0.499 5 L N 6.301 127.500 121.223 -0.041 0.000 2.358 5 L HA 1.073 5.413 4.340 -0.000 0.000 0.268 5 L C 0.761 177.346 176.870 -0.475 0.000 1.032 5 L CA -0.261 54.427 54.840 -0.253 0.000 0.805 5 L CB 1.260 43.146 42.059 -0.287 0.000 1.253 5 L HN 0.869 nan 8.230 nan 0.000 0.452 6 G N -0.180 108.144 108.800 -0.794 0.000 2.494 6 G HA2 0.558 4.518 3.960 -0.000 0.000 0.308 6 G HA3 0.558 4.518 3.960 -0.000 0.000 0.308 6 G C -1.635 172.931 174.900 -0.556 0.000 1.263 6 G CA -0.036 44.645 45.100 -0.698 0.000 0.840 6 G HN 0.695 nan 8.290 nan 0.000 0.479 7 V N -2.494 117.311 119.914 -0.181 0.000 2.851 7 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 7 V C -0.386 175.689 176.094 -0.032 0.000 1.129 7 V CA -1.200 61.052 62.300 -0.079 0.000 0.932 7 V CB 1.598 33.452 31.823 0.052 0.000 1.024 7 V HN 0.945 nan 8.190 nan 0.000 0.426 8 K N 2.379 122.754 120.400 -0.042 0.000 2.436 8 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 8 K C 0.647 177.241 176.600 -0.011 0.000 1.044 8 K CA 0.616 56.883 56.287 -0.033 0.000 1.028 8 K CB 1.397 33.873 32.500 -0.040 0.000 0.919 8 K HN 1.248 nan 8.250 nan 0.000 0.474 9 V N 2.200 122.110 119.914 -0.007 0.000 3.483 9 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 9 V C 0.343 176.433 176.094 -0.006 0.000 1.389 9 V CA 0.803 63.105 62.300 0.003 0.000 1.101 9 V CB -0.733 31.099 31.823 0.014 0.000 0.971 9 V HN 1.064 nan 8.190 nan 0.000 0.434 10 G N 0.829 109.620 108.800 -0.016 0.000 2.525 10 G HA2 0.117 4.077 3.960 -0.000 0.000 0.685 10 G HA3 0.117 4.077 3.960 -0.000 0.000 0.685 10 G C -0.879 174.006 174.900 -0.026 0.000 1.290 10 G CA -0.286 44.802 45.100 -0.020 0.000 0.915 10 G HN 1.640 nan 8.290 nan 0.000 0.548 11 M N -1.288 118.294 119.600 -0.030 0.000 2.534 11 M HA 0.856 5.336 4.480 -0.000 0.000 0.280 11 M C -0.182 176.093 176.300 -0.043 0.000 1.217 11 M CA -0.178 55.099 55.300 -0.038 0.000 0.893 11 M CB 2.131 34.707 32.600 -0.041 0.000 1.730 11 M HN 1.908 nan 8.290 nan 0.000 0.483 12 T N -1.036 113.485 114.554 -0.055 0.000 2.618 12 T HA 0.824 5.174 4.350 -0.000 0.000 0.293 12 T C -0.847 173.796 174.700 -0.095 0.000 1.093 12 T CA -1.101 60.958 62.100 -0.069 0.000 1.061 12 T CB 1.798 70.624 68.868 -0.070 0.000 1.498 12 T HN 1.106 nan 8.240 nan 0.000 0.494 13 R N -0.170 120.247 120.500 -0.138 0.000 2.939 13 R HA 0.932 5.272 4.340 -0.000 0.000 0.254 13 R C -0.468 175.652 176.300 -0.299 0.000 1.123 13 R CA -1.136 54.849 56.100 -0.191 0.000 1.020 13 R CB 1.385 31.567 30.300 -0.197 0.000 1.206 13 R HN 0.957 nan 8.270 nan 0.000 0.491 14 I N -3.328 117.026 120.570 -0.362 0.000 3.467 14 I HA 0.642 4.812 4.170 -0.000 0.000 0.314 14 I C -1.531 174.252 176.117 -0.557 0.000 1.177 14 I CA -1.450 59.576 61.300 -0.456 0.000 0.943 14 I CB 2.079 39.968 38.000 -0.185 0.000 1.338 14 I HN 0.429 nan 8.210 nan 0.000 0.482 15 F N 0.761 120.710 119.950 -0.002 0.000 2.508 15 F HA 0.729 5.256 4.527 0.000 0.000 0.325 15 F C -0.098 175.702 175.800 -0.001 0.000 1.090 15 F CA -0.578 57.421 58.000 -0.001 0.000 0.945 15 F CB 1.847 40.847 39.000 -0.001 0.000 1.156 15 F HN 0.265 nan 8.300 nan 0.000 0.463 16 R N 1.457 122.076 120.500 0.198 0.000 2.515 16 R HA 0.227 4.567 4.340 -0.000 0.000 0.291 16 R C -0.627 175.721 176.300 0.080 0.000 1.046 16 R CA -0.501 55.663 56.100 0.106 0.000 0.914 16 R CB 1.715 32.052 30.300 0.062 0.000 1.191 16 R HN 0.785 nan 8.270 nan 0.000 0.435 17 D N 0.987 121.422 120.400 0.058 0.000 2.463 17 D HA -0.239 4.401 4.640 -0.000 0.000 0.165 17 D C -0.128 176.188 176.300 0.027 0.000 1.471 17 D CA 2.437 56.458 54.000 0.035 0.000 1.333 17 D CB -0.184 40.633 40.800 0.029 0.000 1.227 17 D HN 0.848 nan 8.370 nan 0.000 0.427 18 D N -2.026 118.401 120.400 0.044 0.000 4.436 18 D HA -0.046 4.594 4.640 -0.000 0.000 0.097 18 D C -0.531 175.800 176.300 0.052 0.000 0.397 18 D CA 0.388 54.398 54.000 0.016 0.000 0.574 18 D CB -0.644 40.150 40.800 -0.009 0.000 1.641 18 D HN 0.617 nan 8.370 nan 0.000 0.022 19 R N -0.117 120.455 120.500 0.120 0.000 2.621 19 R HA 0.836 5.176 4.340 -0.000 0.000 0.284 19 R C -0.494 175.944 176.300 0.230 0.000 0.998 19 R CA -0.895 55.291 56.100 0.143 0.000 0.895 19 R CB 1.562 31.909 30.300 0.079 0.000 1.195 19 R HN -0.065 nan 8.270 nan 0.000 0.450 20 A N 2.968 125.948 122.820 0.267 0.000 2.396 20 A HA 0.416 4.736 4.320 -0.000 0.000 0.279 20 A C 0.425 178.013 177.584 0.006 0.000 1.165 20 A CA -0.560 51.560 52.037 0.139 0.000 0.824 20 A CB 0.164 19.246 19.000 0.137 0.000 1.100 20 A HN 0.713 nan 8.150 nan 0.000 0.516 21 V N 1.586 121.468 119.914 -0.053 0.000 2.472 21 V HA 0.724 4.844 4.120 -0.000 0.000 0.290 21 V C -2.597 173.448 176.094 -0.081 0.000 1.037 21 V CA -2.461 59.810 62.300 -0.047 0.000 0.908 21 V CB 1.527 33.331 31.823 -0.033 0.000 0.985 21 V HN 0.715 nan 8.190 nan 0.000 0.454 22 P HA 0.359 nan 4.420 nan 0.000 0.282 22 P C -0.487 176.776 177.300 -0.062 0.000 1.274 22 P CA 0.042 63.104 63.100 -0.064 0.000 0.770 22 P CB 1.493 33.166 31.700 -0.045 0.000 0.867 23 V N 0.915 120.787 119.914 -0.071 0.000 2.914 23 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 23 V C -0.656 175.403 176.094 -0.058 0.000 1.084 23 V CA -0.666 61.596 62.300 -0.063 0.000 0.963 23 V CB 2.028 33.811 31.823 -0.066 0.000 1.025 23 V HN 0.565 nan 8.190 nan 0.000 0.432 24 T N 2.225 116.747 114.554 -0.054 0.000 2.863 24 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 24 T C -0.965 173.708 174.700 -0.046 0.000 1.009 24 T CA -0.382 61.689 62.100 -0.049 0.000 0.989 24 T CB 1.516 70.354 68.868 -0.051 0.000 1.004 24 T HN 0.980 nan 8.240 nan 0.000 0.455 25 V N 6.074 125.966 119.914 -0.037 0.000 2.394 25 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 25 V C -0.281 175.799 176.094 -0.024 0.000 1.031 25 V CA -0.866 61.417 62.300 -0.027 0.000 0.881 25 V CB 1.074 32.886 31.823 -0.017 0.000 0.982 25 V HN 0.702 nan 8.190 nan 0.000 0.451 26 I N 5.413 125.970 120.570 -0.022 0.000 2.474 26 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 26 I C -0.465 175.662 176.117 0.017 0.000 1.005 26 I CA -0.965 60.323 61.300 -0.020 0.000 1.113 26 I CB 1.766 39.737 38.000 -0.049 0.000 1.289 26 I HN 0.456 nan 8.210 nan 0.000 0.436 27 L N 5.850 127.101 121.223 0.047 0.000 2.255 27 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 27 L C 0.451 177.427 176.870 0.177 0.000 1.046 27 L CA -0.052 54.856 54.840 0.114 0.000 0.816 27 L CB 1.032 43.183 42.059 0.154 0.000 1.197 27 L HN 0.711 nan 8.230 nan 0.000 0.427 28 A N 4.901 127.825 122.820 0.173 0.000 3.260 28 A HA 0.578 4.898 4.320 -0.000 0.000 0.268 28 A C 0.887 178.659 177.584 0.314 0.000 1.491 28 A CA -0.048 52.122 52.037 0.222 0.000 1.181 28 A CB -1.158 17.940 19.000 0.163 0.000 1.137 28 A HN 0.867 nan 8.150 nan 0.000 0.642 29 G N 1.227 110.328 108.800 0.502 0.000 2.614 29 G HA2 0.238 4.198 3.960 -0.000 0.000 0.229 29 G HA3 0.238 4.198 3.960 -0.000 0.000 0.229 29 G C -2.439 172.540 174.900 0.132 0.000 1.232 29 G CA -0.507 44.695 45.100 0.170 0.000 0.857 29 G HN 0.372 nan 8.290 nan 0.000 0.560 30 P HA 0.074 nan 4.420 nan 0.000 0.252 30 P C -0.103 177.213 177.300 0.026 0.000 1.183 30 P CA -0.097 63.014 63.100 0.017 0.000 0.973 30 P CB -0.012 31.671 31.700 -0.028 0.000 0.990 31 C N 7.685 127.049 119.300 0.106 0.000 2.442 31 C HA 0.219 4.679 4.460 -0.000 0.000 0.362 31 C C -1.871 173.160 174.990 0.068 0.000 1.242 31 C CA -1.324 57.772 59.018 0.129 0.000 1.741 31 C CB -0.275 27.584 27.740 0.199 0.000 2.378 31 C HN 0.441 nan 8.230 nan 0.000 0.549 32 P HA 0.131 nan 4.420 nan 0.000 0.286 32 P C 0.057 177.359 177.300 0.003 0.000 1.321 32 P CA 0.001 63.077 63.100 -0.040 0.000 0.790 32 P CB 0.646 32.286 31.700 -0.099 0.000 0.897 33 V N 5.424 125.362 119.914 0.041 0.000 2.694 33 V HA -0.011 4.109 4.120 -0.000 0.000 0.306 33 V C 1.042 177.259 176.094 0.206 0.000 1.054 33 V CA 0.923 63.314 62.300 0.151 0.000 1.161 33 V CB 0.906 32.861 31.823 0.221 0.000 0.916 33 V HN 0.462 nan 8.190 nan 0.000 0.490 34 V N 4.293 124.361 119.914 0.256 0.000 3.612 34 V HA 0.481 4.601 4.120 -0.000 0.000 0.268 34 V C 0.254 176.542 176.094 0.323 0.000 1.365 34 V CA 1.086 63.593 62.300 0.346 0.000 1.044 34 V CB -0.126 31.803 31.823 0.176 0.000 0.820 34 V HN 1.061 nan 8.190 nan 0.000 0.444 35 Q N 0.585 120.498 119.800 0.189 0.000 2.403 35 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 35 Q C -1.273 174.736 176.000 0.016 0.000 0.991 35 Q CA -0.638 55.198 55.803 0.055 0.000 0.906 35 Q CB 2.306 31.084 28.738 0.066 0.000 1.422 35 Q HN 0.492 nan 8.270 nan 0.000 0.400 36 R N 1.202 121.663 120.500 -0.066 0.000 2.598 36 R HA 0.495 4.835 4.340 -0.000 0.000 0.279 36 R C -0.184 176.043 176.300 -0.121 0.000 0.984 36 R CA -0.322 55.727 56.100 -0.084 0.000 0.999 36 R CB 0.932 31.159 30.300 -0.122 0.000 1.114 36 R HN 0.487 nan 8.270 nan 0.000 0.493 37 R N 1.518 121.909 120.500 -0.181 0.000 2.767 37 R HA 0.115 4.455 4.340 -0.000 0.000 0.377 37 R C -0.486 175.591 176.300 -0.372 0.000 1.151 37 R CA -0.080 55.809 56.100 -0.351 0.000 1.046 37 R CB 0.224 30.141 30.300 -0.639 0.000 1.404 37 R HN 0.879 nan 8.270 nan 0.000 0.580 38 T N -0.787 113.637 114.554 -0.215 0.000 2.891 38 T HA -0.009 4.341 4.350 -0.000 0.000 0.296 38 T C -1.692 172.914 174.700 -0.156 0.000 1.025 38 T CA -0.856 61.148 62.100 -0.160 0.000 1.149 38 T CB 0.808 69.609 68.868 -0.111 0.000 1.007 38 T HN -0.036 nan 8.240 nan 0.000 0.528 39 P HA -0.334 nan 4.420 nan 0.000 0.208 39 P C 1.912 179.186 177.300 -0.043 0.000 0.999 39 P CA 1.950 65.015 63.100 -0.058 0.000 0.988 39 P CB -0.059 31.628 31.700 -0.021 0.000 0.745 40 E N 0.394 120.574 120.200 -0.033 0.000 2.332 40 E HA -0.321 4.029 4.350 -0.000 0.000 0.223 40 E C 1.480 178.065 176.600 -0.024 0.000 1.095 40 E CA 2.147 58.533 56.400 -0.024 0.000 0.897 40 E CB -1.135 28.548 29.700 -0.028 0.000 0.763 40 E HN 0.424 nan 8.360 nan 0.000 0.464 41 K N -0.141 120.234 120.400 -0.043 0.000 2.172 41 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 41 K C 1.999 178.581 176.600 -0.029 0.000 1.040 41 K CA 0.953 57.218 56.287 -0.037 0.000 0.974 41 K CB 0.264 32.734 32.500 -0.050 0.000 0.857 41 K HN 0.073 nan 8.250 nan 0.000 0.464 42 D N -0.943 119.414 120.400 -0.072 0.000 2.338 42 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 42 D C 1.032 177.376 176.300 0.073 0.000 0.967 42 D CA 1.287 55.260 54.000 -0.044 0.000 0.896 42 D CB 0.946 41.580 40.800 -0.276 0.000 1.028 42 D HN 0.404 nan 8.370 nan 0.000 0.493 43 G N 0.611 109.418 108.800 0.010 0.000 2.159 43 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.170 43 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.170 43 G C 0.458 175.501 174.900 0.239 0.000 1.007 43 G CA 0.468 45.644 45.100 0.127 0.000 0.672 43 G HN 0.433 nan 8.290 nan 0.000 0.507 44 Y N -3.140 117.166 120.300 0.010 0.000 2.476 44 Y HA 0.493 5.043 4.550 -0.000 0.000 0.281 44 Y C 0.583 176.494 175.900 0.018 0.000 1.126 44 Y CA 0.399 58.508 58.100 0.015 0.000 1.084 44 Y CB 0.047 38.518 38.460 0.018 0.000 1.339 44 Y HN 0.771 nan 8.280 nan 0.000 0.556 45 T N 1.130 115.535 114.554 -0.248 0.000 0.862 45 T HA 0.407 4.757 4.350 -0.000 0.000 0.744 45 T C -0.701 173.990 174.700 -0.015 0.000 0.985 45 T CA 0.289 62.315 62.100 -0.124 0.000 3.926 45 T CB -1.373 67.493 68.868 -0.005 0.000 2.226 45 T HN 1.564 nan 8.240 nan 0.000 0.399 46 A N 2.868 125.650 122.820 -0.063 0.000 2.569 46 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 46 A C -1.465 176.153 177.584 0.057 0.000 1.032 46 A CA -0.688 51.401 52.037 0.087 0.000 0.669 46 A CB 1.485 20.628 19.000 0.239 0.000 1.290 46 A HN 1.151 nan 8.150 nan 0.000 0.422 47 V N 2.066 122.071 119.914 0.152 0.000 2.376 47 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 47 V C 0.312 176.508 176.094 0.169 0.000 1.015 47 V CA -0.221 62.164 62.300 0.141 0.000 0.834 47 V CB 1.463 33.390 31.823 0.174 0.000 1.001 47 V HN 0.890 nan 8.190 nan 0.000 0.428 48 Q N 4.798 124.677 119.800 0.131 0.000 2.513 48 Q HA 0.241 4.581 4.340 -0.000 0.000 0.227 48 Q C -0.372 175.713 176.000 0.142 0.000 1.257 48 Q CA -0.553 55.329 55.803 0.132 0.000 0.915 48 Q CB 0.281 29.089 28.738 0.115 0.000 1.507 48 Q HN 0.577 nan 8.270 nan 0.000 0.543 49 L N 1.741 123.054 121.223 0.148 0.000 2.367 49 L HA 0.446 4.786 4.340 -0.000 0.000 0.215 49 L C 0.928 177.878 176.870 0.132 0.000 1.197 49 L CA 0.830 55.757 54.840 0.146 0.000 0.836 49 L CB 0.180 42.330 42.059 0.151 0.000 1.242 49 L HN 0.639 nan 8.230 nan 0.000 0.553 50 G N -1.450 107.432 108.800 0.138 0.000 2.718 50 G HA2 0.580 4.540 3.960 -0.000 0.000 0.295 50 G HA3 0.580 4.540 3.960 -0.000 0.000 0.295 50 G C -2.182 172.844 174.900 0.209 0.000 1.421 50 G CA -0.249 44.933 45.100 0.137 0.000 0.902 50 G HN 0.334 nan 8.290 nan 0.000 0.501 51 F N 1.161 121.122 119.950 0.019 0.000 2.654 51 F HA 0.676 5.203 4.527 -0.000 0.000 0.308 51 F C -0.703 175.102 175.800 0.008 0.000 1.108 51 F CA -0.954 57.054 58.000 0.013 0.000 0.957 51 F CB 1.916 40.926 39.000 0.017 0.000 1.309 51 F HN 0.785 nan 8.300 nan 0.000 0.446 52 L N 4.630 125.307 121.223 -0.910 0.000 3.000 52 L HA -0.121 4.219 4.340 -0.000 0.000 0.682 52 L C -2.278 174.454 176.870 -0.229 0.000 1.047 52 L CA -0.024 54.479 54.840 -0.563 0.000 1.334 52 L CB -1.297 40.684 42.059 -0.131 0.000 1.859 52 L HN 0.557 nan 8.230 nan 0.000 0.890 53 P HA -0.040 nan 4.420 nan 0.000 0.314 53 P C -0.656 176.597 177.300 -0.078 0.000 1.376 53 P CA 0.555 63.579 63.100 -0.127 0.000 0.821 53 P CB 0.110 31.733 31.700 -0.129 0.000 1.691 54 Q N -0.577 119.185 119.800 -0.062 0.000 3.171 54 Q HA -0.285 4.055 4.340 -0.000 0.000 0.144 54 Q C -1.345 174.639 176.000 -0.027 0.000 1.711 54 Q CA 1.070 56.849 55.803 -0.041 0.000 0.286 54 Q CB -1.480 27.235 28.738 -0.039 0.000 0.797 54 Q HN 0.446 nan 8.270 nan 0.000 0.392 55 N N 3.240 121.929 118.700 -0.018 0.000 2.929 55 N HA 0.228 4.968 4.740 -0.000 0.000 0.245 55 N C -2.927 172.580 175.510 -0.006 0.000 1.081 55 N CA -1.184 51.861 53.050 -0.009 0.000 1.048 55 N CB 1.779 40.264 38.487 -0.004 0.000 1.629 55 N HN 0.446 nan 8.380 nan 0.000 0.598 56 P HA 0.014 nan 4.420 nan 0.000 0.235 56 P C -0.720 176.580 177.300 0.000 0.000 1.670 56 P CA 0.335 63.434 63.100 -0.002 0.000 1.017 56 P CB -0.356 31.343 31.700 -0.001 0.000 1.945 57 K N 0.063 120.463 120.400 0.000 0.000 2.945 57 K HA -0.260 4.060 4.320 -0.000 0.000 0.248 57 K C 0.371 176.975 176.600 0.006 0.000 0.911 57 K CA 0.526 56.815 56.287 0.003 0.000 0.672 57 K CB -1.107 31.395 32.500 0.003 0.000 1.291 57 K HN 0.444 nan 8.250 nan 0.000 0.483 58 R N 0.349 120.853 120.500 0.006 0.000 2.526 58 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 58 R C 1.671 177.978 176.300 0.011 0.000 1.250 58 R CA 0.022 56.126 56.100 0.008 0.000 1.227 58 R CB 0.052 30.357 30.300 0.008 0.000 1.109 58 R HN 0.128 nan 8.270 nan 0.000 0.499 59 V N 1.516 121.437 119.914 0.012 0.000 2.759 59 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 59 V C 0.290 176.394 176.094 0.017 0.000 1.080 59 V CA 1.506 63.816 62.300 0.016 0.000 1.101 59 V CB -0.850 30.983 31.823 0.018 0.000 0.698 59 V HN 0.816 nan 8.190 nan 0.000 0.477 60 N N 0.300 119.008 118.700 0.013 0.000 1.302 60 N HA -0.408 4.332 4.740 -0.000 0.000 0.094 60 N C 1.278 176.796 175.510 0.013 0.000 0.767 60 N CA 1.902 54.959 53.050 0.012 0.000 0.827 60 N CB -1.241 37.252 38.487 0.011 0.000 0.888 60 N HN 0.395 nan 8.380 nan 0.000 0.726 61 R N 1.036 121.543 120.500 0.011 0.000 2.179 61 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 61 R C -1.052 175.256 176.300 0.013 0.000 1.119 61 R CA 2.301 58.407 56.100 0.010 0.000 0.915 61 R CB -1.866 28.439 30.300 0.009 0.000 0.870 61 R HN 0.767 nan 8.270 nan 0.000 0.432 62 P HA 0.008 nan 4.420 nan 0.000 0.237 62 P C 0.548 177.867 177.300 0.031 0.000 1.788 62 P CA 0.266 63.380 63.100 0.023 0.000 1.061 62 P CB 0.201 31.916 31.700 0.025 0.000 1.967 63 L N 1.931 123.172 121.223 0.030 0.000 2.023 63 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 63 L C 1.193 178.095 176.870 0.054 0.000 1.073 63 L CA 0.921 55.782 54.840 0.036 0.000 0.745 63 L CB -0.320 41.758 42.059 0.031 0.000 0.900 63 L HN 0.200 nan 8.230 nan 0.000 0.435 64 K N 0.558 120.996 120.400 0.063 0.000 3.689 64 K HA -0.184 4.136 4.320 -0.000 0.000 0.276 64 K C 0.389 177.068 176.600 0.132 0.000 0.932 64 K CA 0.342 56.692 56.287 0.104 0.000 0.758 64 K CB -1.550 31.011 32.500 0.101 0.000 1.500 64 K HN 0.608 nan 8.250 nan 0.000 0.448 65 G N 0.908 109.783 108.800 0.126 0.000 3.448 65 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.261 65 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.261 65 G C 0.478 175.484 174.900 0.177 0.000 1.173 65 G CA 0.035 45.206 45.100 0.118 0.000 0.835 65 G HN 0.679 nan 8.290 nan 0.000 0.534 66 H N 0.346 119.470 119.070 0.091 0.000 2.567 66 H HA 0.163 4.719 4.556 0.000 0.000 0.281 66 H C -0.538 174.888 175.328 0.162 0.000 1.055 66 H CA -0.265 55.834 56.048 0.085 0.000 1.185 66 H CB -0.596 29.193 29.762 0.045 0.000 1.325 66 H HN 0.330 nan 8.280 nan 0.000 0.622 67 F N -1.598 118.314 119.950 -0.062 0.000 2.608 67 F HA 0.431 4.958 4.527 -0.000 0.000 0.309 67 F C 1.078 176.848 175.800 -0.050 0.000 1.103 67 F CA -0.659 57.272 58.000 -0.115 0.000 0.954 67 F CB 0.965 39.899 39.000 -0.110 0.000 1.267 67 F HN 0.050 nan 8.300 nan 0.000 0.444 68 A N 4.828 127.776 122.820 0.213 0.000 1.877 68 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 68 A C 1.680 179.125 177.584 -0.232 0.000 1.301 68 A CA 2.314 54.302 52.037 -0.081 0.000 0.699 68 A CB -0.788 18.151 19.000 -0.101 0.000 0.844 68 A HN 0.834 nan 8.150 nan 0.000 0.464 69 K N 0.349 120.457 120.400 -0.488 0.000 2.589 69 K HA -0.018 4.302 4.320 -0.000 0.000 0.195 69 K C 1.754 178.223 176.600 -0.218 0.000 1.042 69 K CA 0.510 56.587 56.287 -0.351 0.000 0.940 69 K CB -0.503 31.732 32.500 -0.442 0.000 0.776 69 K HN 0.538 nan 8.250 nan 0.000 0.487 70 A N 2.000 124.726 122.820 -0.157 0.000 2.093 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.222 70 A C 1.594 179.151 177.584 -0.046 0.000 1.162 70 A CA 1.203 53.211 52.037 -0.048 0.000 0.655 70 A CB -1.104 17.909 19.000 0.021 0.000 0.805 70 A HN 0.435 nan 8.150 nan 0.000 0.461 71 G N -0.055 108.705 108.800 -0.065 0.000 2.898 71 G HA2 0.195 4.155 3.960 -0.000 0.000 0.325 71 G HA3 0.195 4.155 3.960 -0.000 0.000 0.325 71 G C 0.320 175.194 174.900 -0.043 0.000 0.279 71 G CA 0.519 45.588 45.100 -0.053 0.000 1.228 71 G HN 1.364 nan 8.290 nan 0.000 0.256 72 V N 0.234 120.133 119.914 -0.026 0.000 3.814 72 V HA -0.203 3.917 4.120 -0.000 0.000 0.480 72 V C 0.864 176.947 176.094 -0.019 0.000 0.682 72 V CA 1.013 63.300 62.300 -0.020 0.000 1.959 72 V CB -1.308 30.498 31.823 -0.028 0.000 2.372 72 V HN 1.060 nan 8.190 nan 0.000 0.501 73 E N 7.251 127.449 120.200 -0.002 0.000 2.468 73 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 73 E C -1.699 174.901 176.600 -0.001 0.000 1.192 73 E CA -0.318 56.087 56.400 0.008 0.000 1.016 73 E CB 0.445 30.159 29.700 0.024 0.000 0.980 73 E HN 0.648 nan 8.360 nan 0.000 0.467 74 P HA 0.079 nan 4.420 nan 0.000 0.301 74 P C 0.187 177.505 177.300 0.031 0.000 1.337 74 P CA -0.370 62.733 63.100 0.006 0.000 0.889 74 P CB 1.666 33.374 31.700 0.013 0.000 1.050 75 V N 3.588 123.515 119.914 0.020 0.000 2.215 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 75 V C 1.824 177.960 176.094 0.070 0.000 1.047 75 V CA 1.885 64.207 62.300 0.036 0.000 0.999 75 V CB -1.183 30.656 31.823 0.028 0.000 0.635 75 V HN 0.594 nan 8.190 nan 0.000 0.450 76 R N 0.828 121.399 120.500 0.118 0.000 5.010 76 R HA 0.047 4.387 4.340 -0.000 0.000 0.175 76 R C 0.407 176.803 176.300 0.160 0.000 2.216 76 R CA -0.028 56.174 56.100 0.169 0.000 1.778 76 R CB -1.828 28.669 30.300 0.329 0.000 1.310 76 R HN 0.340 nan 8.270 nan 0.000 0.814 77 I N -1.150 119.481 120.570 0.103 0.000 3.460 77 I HA -0.401 3.769 4.170 -0.000 0.000 0.152 77 I C 0.499 176.680 176.117 0.107 0.000 1.251 77 I CA 1.385 62.737 61.300 0.087 0.000 0.637 77 I CB -1.263 36.775 38.000 0.063 0.000 1.559 77 I HN 0.225 nan 8.210 nan 0.000 0.934 78 L N -0.199 121.076 121.223 0.088 0.000 2.408 78 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 78 L C -0.560 176.356 176.870 0.077 0.000 0.986 78 L CA -0.922 53.974 54.840 0.094 0.000 0.820 78 L CB 2.073 44.189 42.059 0.095 0.000 1.303 78 L HN 0.378 nan 8.230 nan 0.000 0.411 79 R N 0.823 121.368 120.500 0.075 0.000 2.621 79 R HA 0.464 4.804 4.340 -0.000 0.000 0.284 79 R C -0.606 175.744 176.300 0.083 0.000 0.998 79 R CA -0.700 55.438 56.100 0.063 0.000 0.895 79 R CB 1.956 32.275 30.300 0.032 0.000 1.195 79 R HN 0.710 nan 8.270 nan 0.000 0.450 80 E N 2.027 122.286 120.200 0.099 0.000 2.766 80 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 80 E C 0.368 177.038 176.600 0.117 0.000 1.427 80 E CA -0.314 56.165 56.400 0.132 0.000 1.085 80 E CB 0.577 30.383 29.700 0.176 0.000 1.074 80 E HN 0.306 nan 8.360 nan 0.000 0.651 81 I N -0.997 119.665 120.570 0.152 0.000 4.916 81 I HA 0.098 4.268 4.170 -0.000 0.000 0.335 81 I C -0.295 175.905 176.117 0.138 0.000 1.274 81 I CA 0.040 61.409 61.300 0.114 0.000 1.365 81 I CB 0.300 38.356 38.000 0.093 0.000 1.395 81 I HN 0.463 nan 8.210 nan 0.000 0.485 82 R N 2.921 123.540 120.500 0.197 0.000 1.272 82 R HA -0.139 4.201 4.340 -0.000 0.000 0.419 82 R C -0.601 175.817 176.300 0.198 0.000 1.318 82 R CA 0.581 56.800 56.100 0.199 0.000 1.012 82 R CB -1.089 29.292 30.300 0.135 0.000 3.123 82 R HN 0.458 nan 8.270 nan 0.000 0.502 83 D N 0.641 121.150 120.400 0.182 0.000 2.702 83 D HA -0.278 4.362 4.640 -0.000 0.000 0.233 83 D C -0.055 176.366 176.300 0.201 0.000 1.164 83 D CA 1.772 55.860 54.000 0.146 0.000 0.638 83 D CB -1.153 39.720 40.800 0.121 0.000 1.041 83 D HN 0.383 nan 8.370 nan 0.000 0.422 84 F N 1.179 121.146 119.950 0.028 0.000 2.716 84 F HA 0.352 4.879 4.527 0.000 0.000 0.354 84 F C -0.975 174.829 175.800 0.006 0.000 1.168 84 F CA -0.966 57.043 58.000 0.016 0.000 1.045 84 F CB 1.136 40.148 39.000 0.021 0.000 1.311 84 F HN -0.271 nan 8.300 nan 0.000 0.477 85 N N 8.179 126.597 118.700 -0.469 0.000 2.623 85 N HA 0.409 5.149 4.740 -0.000 0.000 0.256 85 N C -2.719 172.463 175.510 -0.547 0.000 1.045 85 N CA -1.374 51.397 53.050 -0.466 0.000 0.863 85 N CB 1.730 40.088 38.487 -0.215 0.000 1.182 85 N HN 0.446 nan 8.380 nan 0.000 0.523 86 P HA 0.286 nan 4.420 nan 0.000 0.332 86 P C -0.637 176.528 177.300 -0.225 0.000 1.298 86 P CA -0.254 62.569 63.100 -0.461 0.000 0.755 86 P CB 0.691 32.083 31.700 -0.514 0.000 1.465 87 E N -0.333 119.787 120.200 -0.133 0.000 2.614 87 E HA 0.221 4.571 4.350 -0.000 0.000 0.321 87 E C 0.659 177.232 176.600 -0.044 0.000 1.354 87 E CA -0.525 55.833 56.400 -0.070 0.000 1.469 87 E CB -1.471 28.203 29.700 -0.043 0.000 1.197 87 E HN 0.531 nan 8.360 nan 0.000 0.497 88 G N 2.607 111.374 108.800 -0.055 0.000 2.681 88 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.303 88 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.303 88 G C -0.114 174.855 174.900 0.114 0.000 0.528 88 G CA 0.634 45.746 45.100 0.021 0.000 1.476 88 G HN 0.632 nan 8.290 nan 0.000 0.288 89 D N -0.140 120.293 120.400 0.055 0.000 3.868 89 D HA 0.192 4.832 4.640 -0.000 0.000 0.283 89 D C -0.024 176.253 176.300 -0.039 0.000 1.439 89 D CA 0.178 54.180 54.000 0.004 0.000 0.760 89 D CB -0.295 40.512 40.800 0.011 0.000 1.335 89 D HN 0.264 nan 8.370 nan 0.000 0.737 90 T N -0.417 114.127 114.554 -0.017 0.000 1.424 90 T HA -0.064 4.286 4.350 -0.000 0.000 0.684 90 T C -0.487 174.233 174.700 0.035 0.000 0.957 90 T CA -0.231 61.866 62.100 -0.005 0.000 3.613 90 T CB -0.680 68.166 68.868 -0.036 0.000 2.091 90 T HN 0.034 nan 8.240 nan 0.000 0.441 91 V N 4.886 124.847 119.914 0.078 0.000 2.583 91 V HA 0.610 4.730 4.120 -0.000 0.000 0.287 91 V C 1.566 177.700 176.094 0.066 0.000 1.051 91 V CA 0.744 63.105 62.300 0.101 0.000 1.010 91 V CB 1.678 33.603 31.823 0.169 0.000 0.988 91 V HN 1.115 nan 8.190 nan 0.000 0.478 92 T N 2.446 117.025 114.554 0.041 0.000 2.124 92 T HA 0.300 4.650 4.350 -0.000 0.000 0.184 92 T C 0.658 175.389 174.700 0.051 0.000 0.688 92 T CA 0.533 62.658 62.100 0.042 0.000 1.680 92 T CB 0.721 69.605 68.868 0.026 0.000 3.188 92 T HN 0.248 nan 8.240 nan 0.000 0.398 93 V N 0.578 120.520 119.914 0.046 0.000 3.309 93 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 93 V C 1.783 177.915 176.094 0.062 0.000 1.631 93 V CA -0.071 62.282 62.300 0.089 0.000 1.018 93 V CB 0.118 32.010 31.823 0.115 0.000 0.841 93 V HN 0.652 nan 8.190 nan 0.000 0.418 94 E N 0.817 121.032 120.200 0.024 0.000 2.515 94 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 94 E C 1.696 178.277 176.600 -0.032 0.000 1.071 94 E CA 0.722 57.132 56.400 0.016 0.000 0.880 94 E CB -0.049 29.659 29.700 0.013 0.000 0.828 94 E HN 0.529 nan 8.360 nan 0.000 0.540 95 I N 0.246 120.737 120.570 -0.132 0.000 2.315 95 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 95 I C 0.631 176.546 176.117 -0.336 0.000 1.117 95 I CA 1.023 62.143 61.300 -0.300 0.000 1.404 95 I CB -0.168 37.487 38.000 -0.575 0.000 1.071 95 I HN -0.043 nan 8.210 nan 0.000 0.419 96 F N 1.689 121.648 119.950 0.015 0.000 2.410 96 F HA 0.427 4.954 4.527 0.000 0.000 0.349 96 F C 0.604 176.409 175.800 0.009 0.000 1.117 96 F CA -0.981 57.022 58.000 0.005 0.000 1.104 96 F CB 0.392 39.387 39.000 -0.008 0.000 1.122 96 F HN -0.200 nan 8.300 nan 0.000 0.483 97 K N 4.270 124.788 120.400 0.197 0.000 2.138 97 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 97 K C -2.566 174.093 176.600 0.099 0.000 0.965 97 K CA -1.902 54.453 56.287 0.113 0.000 0.868 97 K CB 1.095 33.641 32.500 0.077 0.000 1.083 97 K HN 0.236 nan 8.250 nan 0.000 0.443 98 P HA -0.106 nan 4.420 nan 0.000 0.267 98 P C 0.573 177.893 177.300 0.033 0.000 1.201 98 P CA 0.985 64.109 63.100 0.040 0.000 0.775 98 P CB 0.391 32.110 31.700 0.031 0.000 0.854 99 G N 0.344 109.154 108.800 0.016 0.000 2.179 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 99 G C 0.026 174.935 174.900 0.015 0.000 0.977 99 G CA -0.198 44.910 45.100 0.013 0.000 0.641 99 G HN 0.565 nan 8.290 nan 0.000 0.533 100 E N 0.257 120.470 120.200 0.022 0.000 2.277 100 E HA 0.485 4.835 4.350 -0.000 0.000 0.274 100 E C 0.210 176.800 176.600 -0.016 0.000 1.022 100 E CA -0.908 55.510 56.400 0.031 0.000 0.853 100 E CB 0.628 30.387 29.700 0.099 0.000 1.086 100 E HN 0.012 nan 8.360 nan 0.000 0.397 101 R N 1.927 122.421 120.500 -0.010 0.000 2.221 101 R HA 0.228 4.568 4.340 -0.000 0.000 0.327 101 R C -0.206 176.056 176.300 -0.064 0.000 1.033 101 R CA -0.279 55.797 56.100 -0.040 0.000 0.887 101 R CB 0.440 30.728 30.300 -0.019 0.000 1.057 101 R HN 0.397 nan 8.270 nan 0.000 0.455 102 V N -0.973 118.860 119.914 -0.136 0.000 3.204 102 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 102 V C -0.330 175.684 176.094 -0.132 0.000 1.160 102 V CA -0.958 61.230 62.300 -0.188 0.000 1.044 102 V CB 2.607 34.171 31.823 -0.430 0.000 1.136 102 V HN 0.451 nan 8.190 nan 0.000 0.455 103 D N 0.203 120.527 120.400 -0.126 0.000 2.780 103 D HA 0.638 5.278 4.640 -0.000 0.000 0.242 103 D C -1.235 175.003 176.300 -0.105 0.000 1.135 103 D CA -0.077 53.870 54.000 -0.090 0.000 0.859 103 D CB 2.309 43.077 40.800 -0.053 0.000 1.530 103 D HN 0.523 nan 8.370 nan 0.000 0.493 104 V N 1.962 121.820 119.914 -0.094 0.000 2.417 104 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 104 V C 0.226 176.276 176.094 -0.074 0.000 1.024 104 V CA -0.394 61.849 62.300 -0.095 0.000 0.861 104 V CB 1.905 33.668 31.823 -0.100 0.000 0.985 104 V HN 0.496 nan 8.190 nan 0.000 0.436 105 T N 3.763 118.274 114.554 -0.072 0.000 2.824 105 T HA 0.800 5.150 4.350 -0.000 0.000 0.280 105 T C 0.358 175.017 174.700 -0.069 0.000 0.995 105 T CA -0.122 61.941 62.100 -0.062 0.000 1.009 105 T CB 1.730 70.567 68.868 -0.053 0.000 0.955 105 T HN 1.031 nan 8.240 nan 0.000 0.452 106 G N 0.793 109.555 108.800 -0.064 0.000 2.782 106 G HA2 0.581 4.541 3.960 -0.000 0.000 0.304 106 G HA3 0.581 4.541 3.960 -0.000 0.000 0.304 106 G C -1.297 173.566 174.900 -0.062 0.000 1.315 106 G CA -0.577 44.483 45.100 -0.067 0.000 0.791 106 G HN 0.546 nan 8.290 nan 0.000 0.519 107 T N 1.057 115.573 114.554 -0.063 0.000 2.842 107 T HA 0.506 4.856 4.350 -0.000 0.000 0.308 107 T C 0.408 175.061 174.700 -0.078 0.000 1.041 107 T CA -0.019 62.042 62.100 -0.064 0.000 0.964 107 T CB 0.905 69.741 68.868 -0.052 0.000 0.972 107 T HN 0.702 nan 8.240 nan 0.000 0.460 108 S N 3.939 119.580 115.700 -0.098 0.000 2.573 108 S HA 0.023 4.493 4.470 -0.000 0.000 0.297 108 S C 0.569 175.087 174.600 -0.136 0.000 1.280 108 S CA 0.020 58.139 58.200 -0.134 0.000 1.061 108 S CB 0.067 63.152 63.200 -0.192 0.000 0.812 108 S HN 0.516 nan 8.310 nan 0.000 0.500 109 K N 2.901 123.222 120.400 -0.131 0.000 2.485 109 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 109 K C 0.763 177.270 176.600 -0.155 0.000 0.990 109 K CA 0.505 56.724 56.287 -0.114 0.000 0.994 109 K CB 0.157 32.602 32.500 -0.092 0.000 0.906 109 K HN 0.735 nan 8.250 nan 0.000 0.488 110 G N 2.393 111.122 108.800 -0.118 0.000 2.365 110 G HA2 0.044 4.004 3.960 -0.000 0.000 0.293 110 G HA3 0.044 4.004 3.960 -0.000 0.000 0.293 110 G C 0.300 175.108 174.900 -0.153 0.000 1.128 110 G CA -0.369 44.645 45.100 -0.144 0.000 0.971 110 G HN 0.615 nan 8.290 nan 0.000 0.422 111 R N 2.046 122.418 120.500 -0.214 0.000 2.334 111 R HA 0.261 4.601 4.340 -0.000 0.000 0.220 111 R C 1.734 177.971 176.300 -0.105 0.000 0.917 111 R CA 0.639 56.672 56.100 -0.111 0.000 1.073 111 R CB 0.076 30.374 30.300 -0.003 0.000 1.056 111 R HN 0.897 nan 8.270 nan 0.000 0.506 112 G N 1.273 109.935 108.800 -0.229 0.000 2.601 112 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 112 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 112 G C -0.237 174.599 174.900 -0.108 0.000 1.294 112 G CA -0.271 44.730 45.100 -0.166 0.000 0.912 112 G HN 0.397 nan 8.290 nan 0.000 0.574 113 F N 2.642 122.537 119.950 -0.090 0.000 2.677 113 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 113 F C 1.327 177.091 175.800 -0.060 0.000 1.266 113 F CA -0.097 57.880 58.000 -0.039 0.000 1.262 113 F CB -0.671 38.329 39.000 0.001 0.000 1.684 113 F HN 0.786 nan 8.300 nan 0.000 0.671 114 A N 4.008 126.966 122.820 0.230 0.000 2.450 114 A HA 0.454 4.774 4.320 -0.000 0.000 0.255 114 A C 0.794 178.422 177.584 0.074 0.000 1.096 114 A CA 0.155 52.244 52.037 0.087 0.000 0.778 114 A CB 0.061 19.072 19.000 0.019 0.000 1.031 114 A HN 0.770 nan 8.150 nan 0.000 0.494 115 G N 0.406 109.193 108.800 -0.022 0.000 2.683 115 G HA2 0.407 4.367 3.960 -0.000 0.000 0.260 115 G HA3 0.407 4.367 3.960 -0.000 0.000 0.260 115 G C 0.412 175.229 174.900 -0.138 0.000 1.238 115 G CA 0.170 45.234 45.100 -0.059 0.000 0.934 115 G HN 1.253 nan 8.290 nan 0.000 0.534 116 V N 0.789 120.615 119.914 -0.146 0.000 3.264 116 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 116 V C 1.390 177.366 176.094 -0.197 0.000 1.086 116 V CA 0.895 63.042 62.300 -0.254 0.000 1.090 116 V CB 1.055 32.651 31.823 -0.378 0.000 1.112 116 V HN 1.230 nan 8.190 nan 0.000 0.472 117 M N 1.062 120.556 119.600 -0.177 0.000 3.000 117 M HA -0.173 4.307 4.480 -0.000 0.000 0.210 117 M C 0.452 176.704 176.300 -0.081 0.000 0.585 117 M CA 1.903 57.205 55.300 0.005 0.000 0.798 117 M CB -1.017 31.621 32.600 0.064 0.000 2.852 117 M HN 0.764 nan 8.290 nan 0.000 0.310 118 K N -0.293 119.966 120.400 -0.235 0.000 2.868 118 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 118 K C 1.358 177.534 176.600 -0.706 0.000 1.543 118 K CA 0.317 56.410 56.287 -0.323 0.000 1.212 118 K CB -0.134 32.203 32.500 -0.272 0.000 1.840 118 K HN 0.371 nan 8.250 nan 0.000 0.571 119 R N -0.391 119.575 120.500 -0.889 0.000 2.115 119 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 119 R C 0.511 176.040 176.300 -1.285 0.000 1.100 119 R CA 1.259 56.480 56.100 -1.464 0.000 0.980 119 R CB 0.097 29.730 30.300 -1.111 0.000 0.875 119 R HN 0.237 nan 8.270 nan 0.000 0.445 120 W N -0.257 120.823 121.300 -0.368 0.000 2.284 120 W HA 0.253 4.913 4.660 -0.000 0.000 0.334 120 W C -0.279 176.276 176.519 0.060 0.000 0.917 120 W CA -0.776 56.474 57.345 -0.158 0.000 1.621 120 W CB 0.116 29.409 29.460 -0.278 0.000 1.129 120 W HN 0.042 nan 8.180 nan 0.000 0.528 121 N N 0.790 119.575 118.700 0.141 0.000 2.699 121 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 121 N C -0.508 175.206 175.510 0.338 0.000 0.993 121 N CA 0.742 53.898 53.050 0.176 0.000 0.759 121 N CB -1.567 36.999 38.487 0.132 0.000 0.906 121 N HN -0.016 nan 8.380 nan 0.000 0.541 122 F N 0.176 120.179 119.950 0.089 0.000 2.399 122 F HA 0.425 4.952 4.527 -0.000 0.000 0.313 122 F C 1.862 177.693 175.800 0.052 0.000 1.202 122 F CA -0.574 57.474 58.000 0.079 0.000 1.192 122 F CB 0.186 39.240 39.000 0.091 0.000 1.256 122 F HN 0.189 nan 8.300 nan 0.000 0.558 123 A N 1.246 124.156 122.820 0.150 0.000 1.970 123 A HA 0.362 4.682 4.320 -0.000 0.000 0.216 123 A C 1.508 179.161 177.584 0.115 0.000 1.170 123 A CA 1.143 53.229 52.037 0.081 0.000 0.645 123 A CB -1.230 17.771 19.000 0.002 0.000 0.816 123 A HN 1.351 nan 8.150 nan 0.000 0.447 124 G N -1.859 107.044 108.800 0.172 0.000 2.528 124 G HA2 0.242 4.202 3.960 -0.000 0.000 0.262 124 G HA3 0.242 4.202 3.960 -0.000 0.000 0.262 124 G C 0.493 175.469 174.900 0.127 0.000 1.200 124 G CA -0.085 45.118 45.100 0.172 0.000 0.951 124 G HN 1.701 nan 8.290 nan 0.000 0.566 125 G N -1.007 107.868 108.800 0.124 0.000 3.015 125 G HA2 0.794 4.754 3.960 -0.000 0.000 0.281 125 G HA3 0.794 4.754 3.960 -0.000 0.000 0.281 125 G C -3.078 171.886 174.900 0.107 0.000 1.386 125 G CA -0.319 44.846 45.100 0.109 0.000 0.959 125 G HN 0.707 nan 8.290 nan 0.000 0.522 126 P HA 0.281 nan 4.420 nan 0.000 0.271 126 P C -0.533 176.810 177.300 0.071 0.000 1.218 126 P CA -0.091 63.066 63.100 0.097 0.000 0.780 126 P CB 1.087 32.866 31.700 0.131 0.000 0.901 127 D N -0.671 119.694 120.400 -0.060 0.000 2.349 127 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 127 D C 0.597 176.801 176.300 -0.160 0.000 1.063 127 D CA 0.456 54.296 54.000 -0.267 0.000 0.847 127 D CB 0.201 40.864 40.800 -0.228 0.000 0.933 127 D HN 0.374 nan 8.370 nan 0.000 0.513 128 S N -2.612 113.069 115.700 -0.031 0.000 2.755 128 S HA 0.291 4.761 4.470 -0.000 0.000 0.286 128 S C 0.077 174.714 174.600 0.062 0.000 1.207 128 S CA -0.543 57.648 58.200 -0.014 0.000 0.892 128 S CB 1.013 64.086 63.200 -0.212 0.000 1.240 128 S HN 0.183 nan 8.310 nan 0.000 0.525 129 H N -0.794 118.322 119.070 0.076 0.000 4.492 129 H HA -0.130 4.426 4.556 -0.000 0.000 0.142 129 H C 0.569 175.935 175.328 0.062 0.000 0.772 129 H CA 1.606 57.688 56.048 0.055 0.000 1.239 129 H CB -1.163 28.623 29.762 0.041 0.000 0.868 129 H HN 1.397 nan 8.280 nan 0.000 0.450 130 G N -1.310 107.614 108.800 0.206 0.000 2.633 130 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 130 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 130 G C -0.325 174.655 174.900 0.134 0.000 1.501 130 G CA -0.297 44.890 45.100 0.144 0.000 0.887 130 G HN 0.910 nan 8.290 nan 0.000 0.561 131 A N 1.719 124.587 122.820 0.079 0.000 1.951 131 A HA -0.246 4.074 4.320 -0.000 0.000 0.253 131 A C 1.461 179.037 177.584 -0.013 0.000 1.246 131 A CA 1.682 53.738 52.037 0.032 0.000 0.774 131 A CB -1.884 17.108 19.000 -0.013 0.000 1.102 131 A HN 1.400 nan 8.150 nan 0.000 0.327 132 H N -0.421 118.593 119.070 -0.093 0.000 2.486 132 H HA -0.230 4.326 4.556 -0.000 0.000 0.277 132 H C 1.141 176.026 175.328 -0.738 0.000 1.104 132 H CA 2.139 58.011 56.048 -0.293 0.000 1.025 132 H CB 0.185 29.946 29.762 -0.002 0.000 1.299 132 H HN 0.784 nan 8.280 nan 0.000 0.515 133 K N 0.719 120.902 120.400 -0.361 0.000 2.827 133 K HA 0.064 4.384 4.320 -0.000 0.000 0.222 133 K C 0.846 177.122 176.600 -0.540 0.000 1.114 133 K CA -0.098 55.955 56.287 -0.390 0.000 1.206 133 K CB 0.503 32.880 32.500 -0.205 0.000 1.035 133 K HN 0.309 nan 8.250 nan 0.000 0.464 134 I N -3.435 116.796 120.570 -0.565 0.000 4.481 134 I HA 0.079 4.249 4.170 -0.000 0.000 0.353 134 I C 0.618 176.666 176.117 -0.116 0.000 1.296 134 I CA 0.042 61.049 61.300 -0.489 0.000 1.228 134 I CB -0.596 37.229 38.000 -0.291 0.000 1.725 134 I HN 0.073 nan 8.210 nan 0.000 0.608 135 H N 3.484 122.514 119.070 -0.068 0.000 2.444 135 H HA -0.105 4.451 4.556 0.000 0.000 0.294 135 H C 0.705 176.060 175.328 0.046 0.000 1.125 135 H CA 1.949 57.975 56.048 -0.036 0.000 1.230 135 H CB -0.217 29.479 29.762 -0.110 0.000 1.361 135 H HN 0.560 nan 8.280 nan 0.000 0.508 136 R N -0.070 120.578 120.500 0.247 0.000 2.637 136 R HA 0.202 4.542 4.340 -0.000 0.000 0.446 136 R C -0.324 176.118 176.300 0.237 0.000 1.024 136 R CA -0.155 56.069 56.100 0.205 0.000 1.080 136 R CB 0.830 31.207 30.300 0.129 0.000 1.421 136 R HN 0.356 nan 8.270 nan 0.000 0.593 137 H N 1.293 120.405 119.070 0.070 0.000 2.495 137 H HA 0.137 4.693 4.556 -0.000 0.000 0.350 137 H C -1.331 174.089 175.328 0.152 0.000 1.202 137 H CA -1.992 54.102 56.048 0.078 0.000 1.322 137 H CB 1.651 31.440 29.762 0.044 0.000 1.544 137 H HN -0.058 nan 8.280 nan 0.000 0.565 138 P HA -0.033 nan 4.420 nan 0.000 0.239 138 P C 0.909 178.377 177.300 0.280 0.000 1.184 138 P CA 1.194 64.513 63.100 0.364 0.000 0.760 138 P CB 0.563 32.422 31.700 0.265 0.000 0.884 139 G N 0.415 109.342 108.800 0.212 0.000 2.523 139 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.271 139 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.271 139 G C 0.028 174.994 174.900 0.110 0.000 1.146 139 G CA 0.202 45.379 45.100 0.128 0.000 0.961 139 G HN 0.616 nan 8.290 nan 0.000 0.549 140 S N -0.245 115.499 115.700 0.073 0.000 2.707 140 S HA 0.720 5.190 4.470 -0.000 0.000 0.276 140 S C 1.422 176.064 174.600 0.069 0.000 1.179 140 S CA 0.431 58.666 58.200 0.058 0.000 0.992 140 S CB 1.163 64.382 63.200 0.032 0.000 1.030 140 S HN 1.730 nan 8.310 nan 0.000 0.554 141 I N -1.898 118.701 120.570 0.047 0.000 4.887 141 I HA 0.540 4.710 4.170 -0.000 0.000 0.349 141 I C 0.547 176.659 176.117 -0.008 0.000 1.266 141 I CA -0.459 60.868 61.300 0.045 0.000 1.376 141 I CB 0.144 38.170 38.000 0.043 0.000 1.556 141 I HN 0.627 nan 8.210 nan 0.000 0.530 142 G N 0.794 109.577 108.800 -0.028 0.000 3.058 142 G HA2 0.478 4.438 3.960 -0.000 0.000 0.282 142 G HA3 0.478 4.438 3.960 -0.000 0.000 0.282 142 G C -1.066 173.806 174.900 -0.046 0.000 1.248 142 G CA -0.346 44.701 45.100 -0.089 0.000 0.822 142 G HN 0.182 nan 8.290 nan 0.000 0.579 143 N N -1.685 116.976 118.700 -0.066 0.000 2.336 143 N HA 0.460 5.200 4.740 -0.000 0.000 0.191 143 N C 0.717 176.211 175.510 -0.025 0.000 1.266 143 N CA -0.618 52.416 53.050 -0.027 0.000 1.082 143 N CB 0.714 39.191 38.487 -0.017 0.000 1.349 143 N HN 0.166 nan 8.380 nan 0.000 0.442 144 R N -0.120 120.363 120.500 -0.027 0.000 2.982 144 R HA 0.295 4.635 4.340 -0.000 0.000 0.096 144 R C 0.486 176.772 176.300 -0.023 0.000 0.536 144 R CA -0.412 55.676 56.100 -0.021 0.000 0.329 144 R CB -0.603 29.691 30.300 -0.011 0.000 0.440 144 R HN -0.047 nan 8.270 nan 0.000 0.319 145 K N 1.543 121.934 120.400 -0.015 0.000 2.147 145 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 145 K C 0.210 176.800 176.600 -0.016 0.000 1.049 145 K CA 1.357 57.636 56.287 -0.014 0.000 0.936 145 K CB -0.308 32.187 32.500 -0.009 0.000 0.722 145 K HN 0.664 nan 8.250 nan 0.000 0.446 146 T N -1.132 113.413 114.554 -0.014 0.000 2.881 146 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 146 T C -1.790 172.903 174.700 -0.012 0.000 0.990 146 T CA -1.544 60.549 62.100 -0.011 0.000 0.976 146 T CB 2.397 71.265 68.868 0.000 0.000 0.970 146 T HN -0.146 nan 8.240 nan 0.000 0.438 147 P HA 0.072 nan 4.420 nan 0.000 0.218 147 P C 1.146 178.414 177.300 -0.053 0.000 1.149 147 P CA 1.304 64.380 63.100 -0.040 0.000 0.817 147 P CB -0.426 31.230 31.700 -0.074 0.000 0.785 148 G N 1.403 110.162 108.800 -0.069 0.000 2.289 148 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 148 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 148 G C 0.081 174.939 174.900 -0.071 0.000 1.089 148 G CA 0.337 45.402 45.100 -0.058 0.000 0.939 148 G HN 0.815 nan 8.290 nan 0.000 0.499 149 R N -3.260 117.171 120.500 -0.115 0.000 2.975 149 R HA 0.666 5.006 4.340 -0.000 0.000 0.273 149 R C -1.533 174.642 176.300 -0.209 0.000 0.971 149 R CA -0.681 55.347 56.100 -0.120 0.000 0.836 149 R CB 0.627 30.873 30.300 -0.091 0.000 1.460 149 R HN 0.586 nan 8.270 nan 0.000 0.459 150 V N 0.811 120.613 119.914 -0.185 0.000 2.735 150 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 150 V C -0.874 175.108 176.094 -0.187 0.000 1.061 150 V CA -1.021 61.124 62.300 -0.258 0.000 0.913 150 V CB 1.388 33.136 31.823 -0.124 0.000 1.005 150 V HN 0.549 nan 8.190 nan 0.000 0.428 151 Y N 2.169 122.465 120.300 -0.007 0.000 2.895 151 Y HA -0.027 4.523 4.550 -0.000 0.000 0.334 151 Y C 1.531 177.424 175.900 -0.011 0.000 1.261 151 Y CA 0.108 58.201 58.100 -0.013 0.000 1.560 151 Y CB 0.077 38.523 38.460 -0.023 0.000 1.253 151 Y HN 0.652 nan 8.280 nan 0.000 0.582 152 K N 2.313 122.806 120.400 0.156 0.000 2.286 152 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 152 K C 1.668 178.309 176.600 0.069 0.000 1.045 152 K CA 1.498 57.835 56.287 0.083 0.000 0.935 152 K CB -0.324 32.214 32.500 0.064 0.000 0.737 152 K HN 0.922 nan 8.250 nan 0.000 0.460 153 G N -0.576 108.267 108.800 0.073 0.000 3.453 153 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.263 153 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.263 153 G C -0.461 174.444 174.900 0.009 0.000 1.060 153 G CA -0.500 44.621 45.100 0.035 0.000 0.793 153 G HN 0.146 nan 8.290 nan 0.000 0.532 154 K N 1.980 122.411 120.400 0.052 0.000 2.438 154 K HA -0.090 4.230 4.320 -0.000 0.000 0.270 154 K C 0.336 176.901 176.600 -0.057 0.000 1.095 154 K CA 0.445 56.751 56.287 0.032 0.000 1.174 154 K CB 0.002 32.548 32.500 0.077 0.000 0.830 154 K HN 0.127 nan 8.250 nan 0.000 0.487 155 K N 5.307 125.569 120.400 -0.229 0.000 2.402 155 K HA 0.085 4.405 4.320 -0.000 0.000 0.285 155 K C -0.013 176.464 176.600 -0.205 0.000 1.054 155 K CA 0.467 56.406 56.287 -0.580 0.000 1.001 155 K CB 0.440 32.148 32.500 -1.320 0.000 0.946 155 K HN 0.531 nan 8.250 nan 0.000 0.473 156 M N 1.041 120.713 119.600 0.120 0.000 2.846 156 M HA 0.399 4.879 4.480 -0.000 0.000 0.282 156 M C -0.590 175.840 176.300 0.215 0.000 1.266 156 M CA -1.040 54.338 55.300 0.130 0.000 0.766 156 M CB 1.758 34.422 32.600 0.106 0.000 1.739 156 M HN 0.597 nan 8.290 nan 0.000 0.442 157 A N 0.356 123.251 122.820 0.125 0.000 2.466 157 A HA 0.671 4.991 4.320 -0.000 0.000 0.238 157 A C 0.278 177.991 177.584 0.216 0.000 1.074 157 A CA 0.741 52.882 52.037 0.172 0.000 0.774 157 A CB -0.362 18.765 19.000 0.211 0.000 1.015 157 A HN 0.996 nan 8.150 nan 0.000 0.498 158 G N -0.620 108.296 108.800 0.193 0.000 2.320 158 G HA2 0.349 4.309 3.960 -0.000 0.000 0.297 158 G HA3 0.349 4.309 3.960 -0.000 0.000 0.297 158 G C -0.902 173.883 174.900 -0.191 0.000 1.344 158 G CA -0.581 44.373 45.100 -0.243 0.000 0.851 158 G HN 1.162 nan 8.290 nan 0.000 0.567 159 H N -0.100 118.738 119.070 -0.387 0.000 3.091 159 H HA 0.292 4.848 4.556 0.000 0.000 0.289 159 H C -1.292 174.009 175.328 -0.044 0.000 0.995 159 H CA 0.797 56.736 56.048 -0.182 0.000 1.461 159 H CB 0.183 29.825 29.762 -0.201 0.000 1.510 159 H HN 0.565 nan 8.280 nan 0.000 0.546 160 Y N 5.338 125.422 120.300 -0.359 0.000 2.346 160 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 160 Y C -0.328 175.390 175.900 -0.304 0.000 0.985 160 Y CA 0.503 58.433 58.100 -0.284 0.000 1.112 160 Y CB 0.861 39.134 38.460 -0.311 0.000 1.170 160 Y HN 0.971 nan 8.280 nan 0.000 0.447 161 G N 2.749 111.163 108.800 -0.643 0.000 2.316 161 G HA2 0.434 4.394 3.960 -0.000 0.000 0.349 161 G HA3 0.434 4.394 3.960 -0.000 0.000 0.349 161 G C -0.298 174.448 174.900 -0.257 0.000 1.274 161 G CA -0.444 44.307 45.100 -0.582 0.000 1.018 161 G HN 1.827 nan 8.290 nan 0.000 0.486 162 A N -0.185 122.526 122.820 -0.181 0.000 2.046 162 A HA 0.304 4.624 4.320 -0.000 0.000 0.265 162 A C 0.511 178.074 177.584 -0.035 0.000 1.343 162 A CA 3.148 55.145 52.037 -0.066 0.000 0.749 162 A CB -1.711 17.299 19.000 0.016 0.000 1.171 162 A HN 2.289 nan 8.150 nan 0.000 0.316 163 E N -0.282 119.872 120.200 -0.076 0.000 2.390 163 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 163 E C -0.203 176.360 176.600 -0.062 0.000 0.992 163 E CA -1.200 55.166 56.400 -0.057 0.000 0.790 163 E CB 0.815 30.480 29.700 -0.058 0.000 1.248 163 E HN 0.573 nan 8.360 nan 0.000 0.447 164 R N 1.759 122.231 120.500 -0.046 0.000 2.486 164 R HA 0.189 4.529 4.340 -0.000 0.000 0.303 164 R C -1.288 174.985 176.300 -0.046 0.000 0.958 164 R CA 0.264 56.338 56.100 -0.043 0.000 1.077 164 R CB 0.391 30.671 30.300 -0.033 0.000 0.921 164 R HN 0.397 nan 8.270 nan 0.000 0.406 165 V N 3.848 123.732 119.914 -0.050 0.000 2.851 165 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 165 V C -1.009 175.058 176.094 -0.045 0.000 1.129 165 V CA -0.523 61.749 62.300 -0.047 0.000 0.932 165 V CB 2.937 34.723 31.823 -0.061 0.000 1.024 165 V HN 0.875 nan 8.190 nan 0.000 0.426 166 T N 4.548 119.080 114.554 -0.036 0.000 2.864 166 T HA 0.406 4.756 4.350 -0.000 0.000 0.310 166 T C -0.469 174.210 174.700 -0.035 0.000 1.040 166 T CA -0.163 61.914 62.100 -0.038 0.000 0.977 166 T CB 1.375 70.224 68.868 -0.032 0.000 0.976 166 T HN 0.499 nan 8.240 nan 0.000 0.459 167 V N 5.306 125.194 119.914 -0.043 0.000 3.003 167 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 167 V C -0.121 175.947 176.094 -0.042 0.000 1.078 167 V CA -0.159 62.117 62.300 -0.039 0.000 1.083 167 V CB 1.048 32.844 31.823 -0.045 0.000 1.039 167 V HN 0.834 nan 8.190 nan 0.000 0.481 168 M N 2.906 122.484 119.600 -0.036 0.000 2.792 168 M HA 0.413 4.893 4.480 -0.000 0.000 0.290 168 M C 0.381 176.656 176.300 -0.041 0.000 1.155 168 M CA -0.909 54.368 55.300 -0.037 0.000 0.781 168 M CB 0.821 33.406 32.600 -0.025 0.000 1.741 168 M HN 0.653 nan 8.290 nan 0.000 0.473 169 N N 1.380 120.057 118.700 -0.038 0.000 2.770 169 N HA -0.185 4.555 4.740 -0.000 0.000 0.283 169 N C -1.759 173.723 175.510 -0.047 0.000 1.009 169 N CA 0.112 53.139 53.050 -0.037 0.000 0.828 169 N CB -0.635 37.838 38.487 -0.023 0.000 0.939 169 N HN 0.326 nan 8.380 nan 0.000 0.580 170 L N 1.430 122.612 121.223 -0.069 0.000 2.265 170 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 170 L C 0.417 177.236 176.870 -0.086 0.000 1.033 170 L CA -0.390 54.404 54.840 -0.076 0.000 0.814 170 L CB 1.235 43.238 42.059 -0.092 0.000 1.203 170 L HN 0.260 nan 8.230 nan 0.000 0.423 171 E N 3.483 123.645 120.200 -0.063 0.000 2.417 171 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 171 E C -0.913 175.645 176.600 -0.071 0.000 1.000 171 E CA -0.373 55.993 56.400 -0.056 0.000 0.919 171 E CB 0.740 30.419 29.700 -0.035 0.000 0.955 171 E HN 0.411 nan 8.360 nan 0.000 0.455 172 V N 6.528 126.394 119.914 -0.079 0.000 2.397 172 V HA -0.038 4.082 4.120 -0.000 0.000 0.262 172 V C 1.327 177.395 176.094 -0.042 0.000 1.047 172 V CA -0.208 62.041 62.300 -0.084 0.000 1.003 172 V CB 0.883 32.648 31.823 -0.097 0.000 1.037 172 V HN 0.666 nan 8.190 nan 0.000 0.480 173 V N 2.964 122.854 119.914 -0.041 0.000 2.453 173 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 173 V C 0.727 176.815 176.094 -0.011 0.000 1.048 173 V CA 1.736 64.022 62.300 -0.024 0.000 1.049 173 V CB -0.268 31.537 31.823 -0.030 0.000 0.672 173 V HN 1.010 nan 8.190 nan 0.000 0.457 174 D N -2.703 117.690 120.400 -0.011 0.000 2.671 174 D HA 0.398 5.038 4.640 -0.000 0.000 0.273 174 D C -1.690 174.620 176.300 0.017 0.000 1.264 174 D CA -0.188 53.816 54.000 0.006 0.000 0.788 174 D CB 2.517 43.319 40.800 0.003 0.000 1.324 174 D HN -0.166 nan 8.370 nan 0.000 0.424 175 V N 2.182 122.116 119.914 0.032 0.000 2.559 175 V HA 0.468 4.588 4.120 -0.000 0.000 0.289 175 V C -1.254 174.865 176.094 0.041 0.000 1.036 175 V CA -0.526 61.805 62.300 0.050 0.000 0.887 175 V CB 1.085 32.957 31.823 0.081 0.000 1.022 175 V HN 0.426 nan 8.190 nan 0.000 0.442 176 I N 10.133 130.725 120.570 0.037 0.000 2.318 176 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 176 I C -1.084 175.053 176.117 0.034 0.000 1.127 176 I CA -2.023 59.295 61.300 0.030 0.000 1.243 176 I CB 1.212 39.225 38.000 0.022 0.000 1.498 176 I HN 0.444 nan 8.210 nan 0.000 0.535 177 P HA -0.218 nan 4.420 nan 0.000 0.221 177 P C 1.305 178.620 177.300 0.025 0.000 1.145 177 P CA 1.135 64.256 63.100 0.035 0.000 0.795 177 P CB 0.692 32.410 31.700 0.031 0.000 0.775 178 E N 1.358 121.570 120.200 0.021 0.000 2.021 178 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 178 E C 1.950 178.559 176.600 0.014 0.000 1.015 178 E CA 1.819 58.228 56.400 0.015 0.000 0.824 178 E CB -0.794 28.914 29.700 0.014 0.000 0.762 178 E HN 0.104 nan 8.360 nan 0.000 0.454 179 E N -0.522 119.688 120.200 0.017 0.000 2.479 179 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 179 E C -0.297 176.317 176.600 0.023 0.000 1.049 179 E CA 0.361 56.770 56.400 0.016 0.000 0.870 179 E CB 0.181 29.890 29.700 0.014 0.000 0.944 179 E HN 0.284 nan 8.360 nan 0.000 0.492 180 N N 0.076 118.794 118.700 0.031 0.000 2.920 180 N HA -0.138 4.601 4.740 -0.000 0.000 0.247 180 N C -0.924 174.623 175.510 0.061 0.000 1.123 180 N CA 0.249 53.327 53.050 0.047 0.000 0.711 180 N CB -1.104 37.408 38.487 0.042 0.000 1.065 180 N HN 0.110 nan 8.380 nan 0.000 0.554 181 L N 0.250 121.503 121.223 0.050 0.000 2.874 181 L HA 0.745 5.085 4.340 -0.000 0.000 0.229 181 L C 0.531 177.432 176.870 0.051 0.000 1.200 181 L CA -0.410 54.458 54.840 0.046 0.000 0.976 181 L CB 0.142 42.218 42.059 0.027 0.000 1.887 181 L HN 0.256 nan 8.230 nan 0.000 0.543 182 L N -0.084 121.155 121.223 0.028 0.000 3.206 182 L HA 0.415 4.755 4.340 -0.000 0.000 0.260 182 L C -1.951 174.907 176.870 -0.020 0.000 0.959 182 L CA -0.119 54.729 54.840 0.013 0.000 1.061 182 L CB 1.273 43.342 42.059 0.016 0.000 1.760 182 L HN 0.189 nan 8.230 nan 0.000 0.495 183 L N 4.936 126.140 121.223 -0.032 0.000 2.346 183 L HA 0.938 5.278 4.340 -0.000 0.000 0.274 183 L C -0.125 176.704 176.870 -0.067 0.000 1.007 183 L CA -0.435 54.378 54.840 -0.045 0.000 0.818 183 L CB 1.993 44.032 42.059 -0.034 0.000 1.284 183 L HN 0.521 nan 8.230 nan 0.000 0.424 184 V N -0.621 119.251 119.914 -0.071 0.000 3.109 184 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 184 V C -0.050 176.004 176.094 -0.066 0.000 1.389 184 V CA -0.985 61.266 62.300 -0.081 0.000 1.034 184 V CB 1.390 33.150 31.823 -0.105 0.000 1.105 184 V HN 0.464 nan 8.190 nan 0.000 0.477 185 K N 0.954 121.316 120.400 -0.064 0.000 3.041 185 K HA 0.360 4.680 4.320 -0.000 0.000 0.243 185 K C 1.318 177.888 176.600 -0.049 0.000 1.167 185 K CA 0.514 56.770 56.287 -0.052 0.000 1.235 185 K CB -0.293 32.180 32.500 -0.046 0.000 1.205 185 K HN 1.305 nan 8.250 nan 0.000 0.448 186 G N 1.648 110.416 108.800 -0.052 0.000 2.771 186 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.239 186 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.239 186 G C 1.085 175.958 174.900 -0.046 0.000 1.087 186 G CA 0.820 45.891 45.100 -0.048 0.000 0.712 186 G HN 0.515 nan 8.290 nan 0.000 0.541 187 A N 0.106 122.900 122.820 -0.044 0.000 2.283 187 A HA 0.399 4.719 4.320 -0.000 0.000 0.203 187 A C 1.295 178.850 177.584 -0.047 0.000 1.297 187 A CA 1.308 53.321 52.037 -0.041 0.000 0.828 187 A CB -0.428 18.550 19.000 -0.037 0.000 0.749 187 A HN 1.526 nan 8.150 nan 0.000 0.511 188 V N 2.353 122.235 119.914 -0.053 0.000 2.470 188 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 188 V C -1.653 174.407 176.094 -0.056 0.000 1.040 188 V CA -2.129 60.135 62.300 -0.060 0.000 1.008 188 V CB 1.001 32.785 31.823 -0.066 0.000 0.990 188 V HN 0.419 nan 8.190 nan 0.000 0.477 189 P HA 0.395 nan 4.420 nan 0.000 0.273 189 P C 0.205 177.467 177.300 -0.063 0.000 1.250 189 P CA 0.985 64.048 63.100 -0.062 0.000 0.793 189 P CB 0.598 32.259 31.700 -0.064 0.000 1.011 190 G N 0.077 108.837 108.800 -0.067 0.000 2.781 190 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.683 190 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.683 190 G C -2.975 171.894 174.900 -0.053 0.000 1.390 190 G CA -0.475 44.588 45.100 -0.062 0.000 0.850 190 G HN 0.652 nan 8.290 nan 0.000 0.557 191 P HA 0.276 nan 4.420 nan 0.000 0.297 191 P C -0.132 177.149 177.300 -0.030 0.000 1.307 191 P CA -0.803 62.275 63.100 -0.036 0.000 0.773 191 P CB 0.885 32.565 31.700 -0.032 0.000 1.265 192 N N -1.374 117.312 118.700 -0.023 0.000 2.525 192 N HA 0.299 5.039 4.740 -0.000 0.000 0.271 192 N C 0.957 176.462 175.510 -0.009 0.000 1.194 192 N CA 0.478 53.518 53.050 -0.016 0.000 0.964 192 N CB -0.039 38.440 38.487 -0.012 0.000 1.126 192 N HN 0.769 nan 8.380 nan 0.000 0.452 193 G N 0.497 109.297 108.800 -0.001 0.000 2.148 193 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 193 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 193 G C 0.367 175.269 174.900 0.004 0.000 0.981 193 G CA -0.006 45.102 45.100 0.013 0.000 0.670 193 G HN 0.814 nan 8.290 nan 0.000 0.528 194 G N -0.590 108.201 108.800 -0.016 0.000 2.395 194 G HA2 0.624 4.584 3.960 -0.000 0.000 0.283 194 G HA3 0.624 4.584 3.960 -0.000 0.000 0.283 194 G C 0.036 174.903 174.900 -0.055 0.000 1.178 194 G CA -0.368 44.713 45.100 -0.031 0.000 0.837 194 G HN 1.021 nan 8.290 nan 0.000 0.518 195 L N 4.240 125.425 121.223 -0.063 0.000 2.433 195 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 195 L C 0.532 177.321 176.870 -0.134 0.000 1.120 195 L CA -0.386 54.383 54.840 -0.118 0.000 0.879 195 L CB 0.209 42.214 42.059 -0.090 0.000 1.232 195 L HN 0.395 nan 8.230 nan 0.000 0.454 196 V N 4.114 123.926 119.914 -0.170 0.000 3.096 196 V HA 0.682 4.802 4.120 -0.000 0.000 0.319 196 V C -0.250 175.739 176.094 -0.176 0.000 1.082 196 V CA -0.802 61.411 62.300 -0.144 0.000 1.022 196 V CB 1.865 33.615 31.823 -0.123 0.000 1.103 196 V HN 0.799 nan 8.190 nan 0.000 0.455 197 I N 1.424 121.917 120.570 -0.130 0.000 2.644 197 I HA 0.735 4.905 4.170 -0.000 0.000 0.291 197 I C -1.413 174.653 176.117 -0.086 0.000 1.180 197 I CA -0.645 60.586 61.300 -0.114 0.000 1.040 197 I CB 2.109 40.054 38.000 -0.092 0.000 1.255 197 I HN 0.583 nan 8.210 nan 0.000 0.422 198 V N 7.023 126.899 119.914 -0.063 0.000 2.732 198 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 198 V C 0.084 176.196 176.094 0.029 0.000 1.053 198 V CA -0.577 61.681 62.300 -0.070 0.000 0.957 198 V CB 1.828 33.557 31.823 -0.157 0.000 1.018 198 V HN 0.826 nan 8.190 nan 0.000 0.452 199 R N 1.149 121.647 120.500 -0.002 0.000 2.781 199 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 199 R C -1.210 175.137 176.300 0.079 0.000 1.025 199 R CA -0.994 55.155 56.100 0.082 0.000 0.914 199 R CB 1.746 32.047 30.300 0.002 0.000 1.236 199 R HN 0.817 nan 8.270 nan 0.000 0.465 200 E N 1.476 121.765 120.200 0.148 0.000 2.338 200 E HA 0.051 4.401 4.350 -0.000 0.000 0.272 200 E C -0.127 176.496 176.600 0.038 0.000 1.029 200 E CA -0.037 56.438 56.400 0.125 0.000 0.872 200 E CB 1.177 30.965 29.700 0.146 0.000 1.015 200 E HN 0.480 nan 8.360 nan 0.000 0.417 201 T N 2.255 116.814 114.554 0.007 0.000 3.244 201 T HA -0.017 4.333 4.350 -0.000 0.000 0.422 201 T C -0.013 174.693 174.700 0.009 0.000 1.121 201 T CA 0.463 62.559 62.100 -0.005 0.000 1.112 201 T CB 0.117 68.976 68.868 -0.015 0.000 1.369 201 T HN 0.532 nan 8.240 nan 0.000 0.513 202 K N -0.104 120.299 120.400 0.005 0.000 3.394 202 K HA 0.237 4.557 4.320 -0.000 0.000 0.175 202 K C 0.529 177.135 176.600 0.009 0.000 1.047 202 K CA -0.268 56.025 56.287 0.011 0.000 0.814 202 K CB 0.532 33.038 32.500 0.010 0.000 0.803 202 K HN 0.524 nan 8.250 nan 0.000 0.522 203 K N -1.132 119.273 120.400 0.009 0.000 2.314 203 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 203 K C 1.142 177.749 176.600 0.011 0.000 1.045 203 K CA 0.985 57.276 56.287 0.008 0.000 0.988 203 K CB 0.561 33.065 32.500 0.006 0.000 0.783 203 K HN 0.123 nan 8.250 nan 0.000 0.484 204 A N -0.119 122.710 122.820 0.015 0.000 1.554 204 A HA 0.725 5.045 4.320 -0.000 0.000 0.198 204 A C -0.080 177.517 177.584 0.022 0.000 1.649 204 A CA 0.268 52.315 52.037 0.017 0.000 1.362 204 A CB 0.242 19.253 19.000 0.018 0.000 1.254 204 A HN 0.463 nan 8.150 nan 0.000 0.492 205 A N 0.000 122.836 122.820 0.027 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486