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 2wdl_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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.381 55.300 0.136 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 K N 1.374 121.670 120.400 -0.172 0.000 4.989 2 K HA -0.087 4.233 4.320 -0.000 0.000 0.313 2 K C 0.855 176.973 176.600 -0.803 0.000 0.687 2 K CA 1.072 56.970 56.287 -0.647 0.000 0.840 2 K CB -1.042 31.299 32.500 -0.266 0.000 2.050 2 K HN 0.596 nan 8.250 nan 0.000 0.358 3 G N 1.312 109.190 108.800 -1.536 0.000 2.522 3 G HA2 0.752 4.712 3.960 -0.000 0.000 0.304 3 G HA3 0.752 4.712 3.960 -0.000 0.000 0.304 3 G C -0.658 174.029 174.900 -0.355 0.000 1.210 3 G CA -0.518 44.175 45.100 -0.678 0.000 0.960 3 G HN 0.489 nan 8.290 nan 0.000 0.497 4 I N -1.390 119.117 120.570 -0.104 0.000 2.622 4 I HA 0.202 4.372 4.170 -0.000 0.000 0.294 4 I C -1.341 174.769 176.117 -0.011 0.000 1.772 4 I CA -0.565 60.740 61.300 0.009 0.000 1.042 4 I CB 0.575 38.645 38.000 0.117 0.000 1.590 4 I HN 0.493 nan 8.210 nan 0.000 0.499 5 L N 6.264 127.464 121.223 -0.039 0.000 2.358 5 L HA 1.067 5.407 4.340 -0.000 0.000 0.268 5 L C 0.756 177.346 176.870 -0.467 0.000 1.032 5 L CA -0.263 54.425 54.840 -0.254 0.000 0.805 5 L CB 1.267 43.147 42.059 -0.298 0.000 1.253 5 L HN 0.863 nan 8.230 nan 0.000 0.452 6 G N -0.179 108.157 108.800 -0.774 0.000 2.570 6 G HA2 0.575 4.535 3.960 -0.000 0.000 0.310 6 G HA3 0.575 4.535 3.960 -0.000 0.000 0.310 6 G C -1.620 172.947 174.900 -0.556 0.000 1.266 6 G CA -0.078 44.620 45.100 -0.671 0.000 0.825 6 G HN 0.673 nan 8.290 nan 0.000 0.483 7 V N -2.479 117.329 119.914 -0.177 0.000 2.851 7 V HA 0.740 4.860 4.120 -0.000 0.000 0.307 7 V C -0.392 175.683 176.094 -0.031 0.000 1.129 7 V CA -1.217 61.038 62.300 -0.076 0.000 0.932 7 V CB 1.603 33.458 31.823 0.054 0.000 1.024 7 V HN 0.936 nan 8.190 nan 0.000 0.426 8 K N 2.331 122.706 120.400 -0.042 0.000 2.436 8 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 8 K C 0.654 177.247 176.600 -0.011 0.000 1.044 8 K CA 0.602 56.869 56.287 -0.033 0.000 1.028 8 K CB 1.429 33.905 32.500 -0.040 0.000 0.919 8 K HN 1.232 nan 8.250 nan 0.000 0.474 9 V N 2.114 122.024 119.914 -0.007 0.000 3.483 9 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 9 V C 0.346 176.436 176.094 -0.007 0.000 1.389 9 V CA 0.831 63.133 62.300 0.003 0.000 1.101 9 V CB -0.701 31.131 31.823 0.014 0.000 0.971 9 V HN 1.063 nan 8.190 nan 0.000 0.434 10 G N 0.837 109.628 108.800 -0.016 0.000 2.525 10 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 10 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 10 G C -0.893 173.991 174.900 -0.026 0.000 1.290 10 G CA -0.301 44.787 45.100 -0.020 0.000 0.915 10 G HN 1.594 nan 8.290 nan 0.000 0.548 11 M N -1.217 118.365 119.600 -0.030 0.000 2.465 11 M HA 0.864 5.344 4.480 -0.000 0.000 0.284 11 M C -0.164 176.110 176.300 -0.043 0.000 1.212 11 M CA -0.190 55.087 55.300 -0.038 0.000 0.910 11 M CB 2.161 34.736 32.600 -0.041 0.000 1.725 11 M HN 1.867 nan 8.290 nan 0.000 0.477 12 T N -1.029 113.492 114.554 -0.055 0.000 2.618 12 T HA 0.826 5.176 4.350 -0.000 0.000 0.293 12 T C -0.842 173.801 174.700 -0.096 0.000 1.093 12 T CA -1.102 60.956 62.100 -0.070 0.000 1.061 12 T CB 1.820 70.645 68.868 -0.071 0.000 1.498 12 T HN 1.098 nan 8.240 nan 0.000 0.494 13 R N -0.159 120.257 120.500 -0.140 0.000 2.939 13 R HA 0.930 5.270 4.340 -0.000 0.000 0.254 13 R C -0.470 175.648 176.300 -0.304 0.000 1.123 13 R CA -1.135 54.849 56.100 -0.194 0.000 1.020 13 R CB 1.405 31.585 30.300 -0.199 0.000 1.206 13 R HN 0.957 nan 8.270 nan 0.000 0.491 14 I N -3.267 117.085 120.570 -0.363 0.000 3.467 14 I HA 0.643 4.813 4.170 -0.000 0.000 0.314 14 I C -1.535 174.258 176.117 -0.540 0.000 1.177 14 I CA -1.448 59.579 61.300 -0.456 0.000 0.943 14 I CB 2.098 39.987 38.000 -0.185 0.000 1.338 14 I HN 0.429 nan 8.210 nan 0.000 0.482 15 F N 0.795 120.744 119.950 -0.002 0.000 2.508 15 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 15 F C -0.091 175.709 175.800 -0.001 0.000 1.090 15 F CA -0.576 57.423 58.000 -0.001 0.000 0.945 15 F CB 1.847 40.846 39.000 -0.001 0.000 1.156 15 F HN 0.268 nan 8.300 nan 0.000 0.463 16 R N 1.444 122.063 120.500 0.199 0.000 2.515 16 R HA 0.228 4.568 4.340 -0.000 0.000 0.291 16 R C -0.600 175.748 176.300 0.080 0.000 1.046 16 R CA -0.509 55.655 56.100 0.106 0.000 0.914 16 R CB 1.726 32.064 30.300 0.063 0.000 1.191 16 R HN 0.782 nan 8.270 nan 0.000 0.435 17 D N 0.984 121.419 120.400 0.058 0.000 2.463 17 D HA -0.241 4.399 4.640 -0.000 0.000 0.165 17 D C -0.143 176.173 176.300 0.026 0.000 1.471 17 D CA 2.442 56.463 54.000 0.035 0.000 1.333 17 D CB -0.180 40.638 40.800 0.029 0.000 1.227 17 D HN 0.850 nan 8.370 nan 0.000 0.427 18 D N -2.031 118.394 120.400 0.042 0.000 4.436 18 D HA -0.047 4.593 4.640 -0.000 0.000 0.097 18 D C -0.538 175.791 176.300 0.049 0.000 0.397 18 D CA 0.390 54.398 54.000 0.014 0.000 0.574 18 D CB -0.662 40.132 40.800 -0.011 0.000 1.641 18 D HN 0.619 nan 8.370 nan 0.000 0.022 19 R N -0.146 120.424 120.500 0.117 0.000 2.621 19 R HA 0.835 5.174 4.340 -0.000 0.000 0.284 19 R C -0.513 175.925 176.300 0.231 0.000 0.998 19 R CA -0.895 55.290 56.100 0.142 0.000 0.895 19 R CB 1.551 31.898 30.300 0.079 0.000 1.195 19 R HN -0.064 nan 8.270 nan 0.000 0.450 20 A N 2.957 125.940 122.820 0.271 0.000 2.396 20 A HA 0.421 4.741 4.320 -0.000 0.000 0.279 20 A C 0.410 178.001 177.584 0.011 0.000 1.165 20 A CA -0.557 51.570 52.037 0.150 0.000 0.824 20 A CB 0.189 19.282 19.000 0.155 0.000 1.100 20 A HN 0.719 nan 8.150 nan 0.000 0.516 21 V N 1.586 121.469 119.914 -0.051 0.000 2.472 21 V HA 0.724 4.844 4.120 -0.000 0.000 0.290 21 V C -2.611 173.434 176.094 -0.081 0.000 1.037 21 V CA -2.478 59.794 62.300 -0.046 0.000 0.908 21 V CB 1.538 33.342 31.823 -0.032 0.000 0.985 21 V HN 0.715 nan 8.190 nan 0.000 0.454 22 P HA 0.352 nan 4.420 nan 0.000 0.282 22 P C -0.464 176.798 177.300 -0.063 0.000 1.274 22 P CA 0.061 63.122 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 0.917 120.788 119.914 -0.071 0.000 3.001 23 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 23 V C -0.649 175.410 176.094 -0.058 0.000 1.099 23 V CA -0.677 61.585 62.300 -0.064 0.000 0.989 23 V CB 2.029 33.812 31.823 -0.067 0.000 1.040 23 V HN 0.566 nan 8.190 nan 0.000 0.434 24 T N 2.093 116.615 114.554 -0.054 0.000 2.863 24 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 24 T C -0.983 173.689 174.700 -0.046 0.000 1.009 24 T CA -0.382 61.688 62.100 -0.050 0.000 0.989 24 T CB 1.512 70.349 68.868 -0.051 0.000 1.004 24 T HN 0.987 nan 8.240 nan 0.000 0.455 25 V N 6.077 125.969 119.914 -0.037 0.000 2.394 25 V HA 0.544 4.664 4.120 -0.000 0.000 0.282 25 V C -0.303 175.777 176.094 -0.023 0.000 1.031 25 V CA -0.871 61.413 62.300 -0.027 0.000 0.881 25 V CB 1.069 32.881 31.823 -0.017 0.000 0.982 25 V HN 0.703 nan 8.190 nan 0.000 0.451 26 I N 5.396 125.952 120.570 -0.022 0.000 2.474 26 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 26 I C -0.472 175.655 176.117 0.017 0.000 1.005 26 I CA -0.986 60.302 61.300 -0.020 0.000 1.113 26 I CB 1.784 39.755 38.000 -0.050 0.000 1.289 26 I HN 0.456 nan 8.210 nan 0.000 0.436 27 L N 5.750 127.002 121.223 0.048 0.000 2.262 27 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 27 L C 0.435 177.413 176.870 0.180 0.000 1.035 27 L CA -0.058 54.851 54.840 0.115 0.000 0.820 27 L CB 1.052 43.204 42.059 0.156 0.000 1.204 27 L HN 0.712 nan 8.230 nan 0.000 0.424 28 A N 4.892 127.818 122.820 0.176 0.000 3.293 28 A HA 0.580 4.900 4.320 -0.000 0.000 0.282 28 A C 0.878 178.652 177.584 0.316 0.000 1.394 28 A CA -0.050 52.122 52.037 0.225 0.000 1.118 28 A CB -1.150 17.949 19.000 0.165 0.000 1.133 28 A HN 0.869 nan 8.150 nan 0.000 0.627 29 G N 1.219 110.318 108.800 0.499 0.000 2.614 29 G HA2 0.239 4.199 3.960 -0.000 0.000 0.229 29 G HA3 0.239 4.199 3.960 -0.000 0.000 0.229 29 G C -2.439 172.538 174.900 0.128 0.000 1.232 29 G CA -0.506 44.690 45.100 0.161 0.000 0.857 29 G HN 0.370 nan 8.290 nan 0.000 0.560 30 P HA 0.077 nan 4.420 nan 0.000 0.252 30 P C -0.107 177.208 177.300 0.026 0.000 1.183 30 P CA -0.111 62.999 63.100 0.017 0.000 0.973 30 P CB -0.014 31.669 31.700 -0.028 0.000 0.990 31 C N 7.678 127.042 119.300 0.106 0.000 2.442 31 C HA 0.221 4.681 4.460 -0.000 0.000 0.362 31 C C -1.874 173.158 174.990 0.069 0.000 1.242 31 C CA -1.336 57.760 59.018 0.130 0.000 1.741 31 C CB -0.269 27.591 27.740 0.201 0.000 2.378 31 C HN 0.441 nan 8.230 nan 0.000 0.549 32 P HA 0.129 nan 4.420 nan 0.000 0.286 32 P C 0.047 177.350 177.300 0.005 0.000 1.321 32 P CA 0.005 63.082 63.100 -0.038 0.000 0.790 32 P CB 0.652 32.294 31.700 -0.097 0.000 0.897 33 V N 5.469 125.408 119.914 0.042 0.000 2.694 33 V HA -0.004 4.116 4.120 -0.000 0.000 0.306 33 V C 1.024 177.245 176.094 0.211 0.000 1.054 33 V CA 0.890 63.282 62.300 0.153 0.000 1.161 33 V CB 0.888 32.846 31.823 0.225 0.000 0.916 33 V HN 0.461 nan 8.190 nan 0.000 0.490 34 V N 4.424 124.494 119.914 0.259 0.000 3.612 34 V HA 0.480 4.600 4.120 -0.000 0.000 0.268 34 V C 0.260 176.548 176.094 0.323 0.000 1.365 34 V CA 1.091 63.600 62.300 0.348 0.000 1.044 34 V CB -0.130 31.800 31.823 0.179 0.000 0.820 34 V HN 1.058 nan 8.190 nan 0.000 0.444 35 Q N 0.603 120.516 119.800 0.189 0.000 2.403 35 Q HA 0.467 4.806 4.340 -0.000 0.000 0.267 35 Q C -1.265 174.745 176.000 0.016 0.000 0.991 35 Q CA -0.628 55.207 55.803 0.055 0.000 0.906 35 Q CB 2.265 31.042 28.738 0.065 0.000 1.422 35 Q HN 0.492 nan 8.270 nan 0.000 0.400 36 R N 1.252 121.713 120.500 -0.065 0.000 2.598 36 R HA 0.488 4.828 4.340 -0.000 0.000 0.279 36 R C -0.164 176.064 176.300 -0.120 0.000 0.984 36 R CA -0.311 55.739 56.100 -0.083 0.000 0.999 36 R CB 0.915 31.143 30.300 -0.120 0.000 1.114 36 R HN 0.486 nan 8.270 nan 0.000 0.493 37 R N 1.579 121.972 120.500 -0.179 0.000 2.767 37 R HA 0.114 4.454 4.340 -0.000 0.000 0.377 37 R C -0.476 175.603 176.300 -0.367 0.000 1.151 37 R CA -0.082 55.810 56.100 -0.345 0.000 1.046 37 R CB 0.218 30.143 30.300 -0.625 0.000 1.404 37 R HN 0.876 nan 8.270 nan 0.000 0.580 38 T N -0.802 113.624 114.554 -0.212 0.000 2.923 38 T HA -0.007 4.343 4.350 -0.000 0.000 0.304 38 T C -1.696 172.911 174.700 -0.154 0.000 1.044 38 T CA -0.861 61.145 62.100 -0.158 0.000 1.141 38 T CB 0.810 69.612 68.868 -0.109 0.000 1.023 38 T HN -0.037 nan 8.240 nan 0.000 0.533 39 P HA -0.330 nan 4.420 nan 0.000 0.208 39 P C 1.914 179.189 177.300 -0.042 0.000 0.999 39 P CA 1.933 64.999 63.100 -0.056 0.000 0.988 39 P CB -0.060 31.628 31.700 -0.020 0.000 0.745 40 E N 0.399 120.580 120.200 -0.032 0.000 2.332 40 E HA -0.322 4.028 4.350 -0.000 0.000 0.223 40 E C 1.475 178.061 176.600 -0.024 0.000 1.095 40 E CA 2.151 58.537 56.400 -0.023 0.000 0.897 40 E CB -1.142 28.541 29.700 -0.027 0.000 0.763 40 E HN 0.424 nan 8.360 nan 0.000 0.464 41 K N -0.150 120.224 120.400 -0.042 0.000 2.172 41 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 41 K C 1.994 178.577 176.600 -0.028 0.000 1.040 41 K CA 0.949 57.214 56.287 -0.036 0.000 0.974 41 K CB 0.268 32.739 32.500 -0.049 0.000 0.857 41 K HN 0.072 nan 8.250 nan 0.000 0.464 42 D N -0.952 119.406 120.400 -0.070 0.000 2.338 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 42 D C 1.045 177.389 176.300 0.073 0.000 0.967 42 D CA 1.294 55.269 54.000 -0.042 0.000 0.896 42 D CB 0.950 41.586 40.800 -0.273 0.000 1.028 42 D HN 0.402 nan 8.370 nan 0.000 0.493 43 G N 0.592 109.399 108.800 0.012 0.000 2.159 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.170 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.170 43 G C 0.465 175.509 174.900 0.240 0.000 1.007 43 G CA 0.465 45.642 45.100 0.129 0.000 0.672 43 G HN 0.430 nan 8.290 nan 0.000 0.507 44 Y N -3.097 117.209 120.300 0.011 0.000 2.476 44 Y HA 0.496 5.046 4.550 -0.000 0.000 0.281 44 Y C 0.586 176.497 175.900 0.018 0.000 1.126 44 Y CA 0.390 58.499 58.100 0.015 0.000 1.084 44 Y CB 0.049 38.520 38.460 0.018 0.000 1.339 44 Y HN 0.764 nan 8.280 nan 0.000 0.556 45 T N 1.113 115.516 114.554 -0.250 0.000 0.862 45 T HA 0.408 4.758 4.350 -0.000 0.000 0.744 45 T C -0.702 173.987 174.700 -0.018 0.000 0.985 45 T CA 0.281 62.306 62.100 -0.124 0.000 3.926 45 T CB -1.375 67.490 68.868 -0.004 0.000 2.226 45 T HN 1.548 nan 8.240 nan 0.000 0.399 46 A N 2.887 125.667 122.820 -0.066 0.000 2.583 46 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 46 A C -1.445 176.173 177.584 0.057 0.000 1.045 46 A CA -0.696 51.392 52.037 0.085 0.000 0.672 46 A CB 1.512 20.651 19.000 0.232 0.000 1.283 46 A HN 1.131 nan 8.150 nan 0.000 0.419 47 V N 2.033 122.039 119.914 0.154 0.000 2.350 47 V HA 0.411 4.531 4.120 -0.000 0.000 0.285 47 V C 0.312 176.507 176.094 0.169 0.000 1.014 47 V CA -0.224 62.163 62.300 0.145 0.000 0.831 47 V CB 1.463 33.396 31.823 0.184 0.000 1.000 47 V HN 0.890 nan 8.190 nan 0.000 0.433 48 Q N 4.811 124.689 119.800 0.131 0.000 2.534 48 Q HA 0.246 4.586 4.340 -0.000 0.000 0.223 48 Q C -0.371 175.713 176.000 0.141 0.000 1.239 48 Q CA -0.568 55.314 55.803 0.131 0.000 0.936 48 Q CB 0.284 29.090 28.738 0.115 0.000 1.457 48 Q HN 0.578 nan 8.270 nan 0.000 0.547 49 L N 1.705 123.016 121.223 0.148 0.000 2.367 49 L HA 0.438 4.778 4.340 -0.000 0.000 0.215 49 L C 0.932 177.882 176.870 0.132 0.000 1.197 49 L CA 0.851 55.778 54.840 0.146 0.000 0.836 49 L CB 0.162 42.311 42.059 0.150 0.000 1.242 49 L HN 0.639 nan 8.230 nan 0.000 0.553 50 G N -1.461 107.422 108.800 0.138 0.000 2.718 50 G HA2 0.578 4.538 3.960 -0.000 0.000 0.295 50 G HA3 0.578 4.538 3.960 -0.000 0.000 0.295 50 G C -2.181 172.845 174.900 0.210 0.000 1.421 50 G CA -0.252 44.931 45.100 0.137 0.000 0.902 50 G HN 0.333 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 0.679 5.206 4.527 -0.000 0.000 0.308 51 F C -0.676 175.129 175.800 0.008 0.000 1.108 51 F CA -0.959 57.049 58.000 0.013 0.000 0.957 51 F CB 1.924 40.934 39.000 0.017 0.000 1.309 51 F HN 0.780 nan 8.300 nan 0.000 0.446 52 L N 4.620 125.296 121.223 -0.913 0.000 3.000 52 L HA -0.123 4.217 4.340 -0.000 0.000 0.682 52 L C -2.276 174.457 176.870 -0.229 0.000 1.047 52 L CA -0.022 54.478 54.840 -0.566 0.000 1.334 52 L CB -1.281 40.698 42.059 -0.133 0.000 1.859 52 L HN 0.556 nan 8.230 nan 0.000 0.890 53 P HA -0.040 nan 4.420 nan 0.000 0.314 53 P C -0.664 176.589 177.300 -0.077 0.000 1.376 53 P CA 0.554 63.579 63.100 -0.126 0.000 0.821 53 P CB 0.111 31.733 31.700 -0.129 0.000 1.691 54 Q N -0.596 119.167 119.800 -0.062 0.000 3.171 54 Q HA -0.285 4.055 4.340 -0.000 0.000 0.144 54 Q C -1.349 174.635 176.000 -0.026 0.000 1.711 54 Q CA 1.069 56.848 55.803 -0.040 0.000 0.286 54 Q CB -1.487 27.228 28.738 -0.039 0.000 0.797 54 Q HN 0.448 nan 8.270 nan 0.000 0.392 55 N N 3.244 121.934 118.700 -0.018 0.000 2.929 55 N HA 0.229 4.969 4.740 -0.000 0.000 0.245 55 N C -2.926 172.580 175.510 -0.006 0.000 1.081 55 N CA -1.189 51.855 53.050 -0.009 0.000 1.048 55 N CB 1.788 40.273 38.487 -0.004 0.000 1.629 55 N HN 0.445 nan 8.380 nan 0.000 0.598 56 P HA 0.012 nan 4.420 nan 0.000 0.235 56 P C -0.716 176.585 177.300 0.000 0.000 1.670 56 P CA 0.343 63.441 63.100 -0.002 0.000 1.017 56 P CB -0.357 31.342 31.700 -0.001 0.000 1.945 57 K N 0.041 120.441 120.400 0.000 0.000 2.945 57 K HA -0.261 4.059 4.320 -0.000 0.000 0.248 57 K C 0.380 176.983 176.600 0.006 0.000 0.911 57 K CA 0.527 56.816 56.287 0.003 0.000 0.672 57 K CB -1.108 31.393 32.500 0.003 0.000 1.291 57 K HN 0.443 nan 8.250 nan 0.000 0.483 58 R N 0.359 120.862 120.500 0.006 0.000 2.526 58 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 58 R C 1.675 177.981 176.300 0.011 0.000 1.250 58 R CA 0.033 56.138 56.100 0.008 0.000 1.227 58 R CB 0.046 30.351 30.300 0.008 0.000 1.109 58 R HN 0.128 nan 8.270 nan 0.000 0.499 59 V N 1.524 121.446 119.914 0.012 0.000 2.913 59 V HA -0.239 3.881 4.120 -0.000 0.000 0.260 59 V C 0.297 176.402 176.094 0.017 0.000 1.098 59 V CA 1.494 63.804 62.300 0.017 0.000 1.121 59 V CB -0.864 30.970 31.823 0.018 0.000 0.714 59 V HN 0.815 nan 8.190 nan 0.000 0.487 60 N N 0.312 119.020 118.700 0.013 0.000 1.302 60 N HA -0.409 4.331 4.740 -0.000 0.000 0.094 60 N C 1.285 176.803 175.510 0.013 0.000 0.767 60 N CA 1.913 54.970 53.050 0.012 0.000 0.827 60 N CB -1.239 37.255 38.487 0.011 0.000 0.888 60 N HN 0.392 nan 8.380 nan 0.000 0.726 61 R N 1.034 121.541 120.500 0.011 0.000 2.154 61 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 61 R C -1.050 175.258 176.300 0.014 0.000 1.121 61 R CA 2.283 58.389 56.100 0.010 0.000 0.915 61 R CB -1.855 28.451 30.300 0.009 0.000 0.856 61 R HN 0.766 nan 8.270 nan 0.000 0.431 62 P HA 0.008 nan 4.420 nan 0.000 0.237 62 P C 0.546 177.865 177.300 0.031 0.000 1.788 62 P CA 0.262 63.376 63.100 0.024 0.000 1.061 62 P CB 0.207 31.923 31.700 0.026 0.000 1.967 63 L N 1.970 123.211 121.223 0.030 0.000 2.023 63 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 63 L C 1.197 178.100 176.870 0.054 0.000 1.073 63 L CA 0.945 55.807 54.840 0.036 0.000 0.745 63 L CB -0.325 41.753 42.059 0.032 0.000 0.900 63 L HN 0.201 nan 8.230 nan 0.000 0.435 64 K N 0.529 120.968 120.400 0.064 0.000 3.689 64 K HA -0.182 4.138 4.320 -0.000 0.000 0.276 64 K C 0.377 177.056 176.600 0.132 0.000 0.932 64 K CA 0.342 56.692 56.287 0.105 0.000 0.758 64 K CB -1.570 30.991 32.500 0.101 0.000 1.500 64 K HN 0.610 nan 8.250 nan 0.000 0.448 65 G N 0.906 109.782 108.800 0.125 0.000 3.448 65 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.261 65 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.261 65 G C 0.468 175.474 174.900 0.176 0.000 1.173 65 G CA 0.028 45.199 45.100 0.117 0.000 0.835 65 G HN 0.673 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 0.173 4.729 4.556 -0.000 0.000 0.281 66 H C -0.533 174.892 175.328 0.163 0.000 1.055 66 H CA -0.299 55.800 56.048 0.086 0.000 1.185 66 H CB -0.581 29.208 29.762 0.045 0.000 1.325 66 H HN 0.331 nan 8.280 nan 0.000 0.622 67 F N -1.579 118.331 119.950 -0.065 0.000 2.608 67 F HA 0.433 4.960 4.527 -0.000 0.000 0.309 67 F C 1.076 176.845 175.800 -0.051 0.000 1.103 67 F CA -0.658 57.272 58.000 -0.116 0.000 0.954 67 F CB 0.985 39.918 39.000 -0.111 0.000 1.267 67 F HN 0.049 nan 8.300 nan 0.000 0.444 68 A N 4.792 127.739 122.820 0.211 0.000 1.862 68 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 68 A C 1.679 179.125 177.584 -0.230 0.000 1.251 68 A CA 2.295 54.282 52.037 -0.082 0.000 0.673 68 A CB -0.785 18.154 19.000 -0.102 0.000 0.843 68 A HN 0.834 nan 8.150 nan 0.000 0.458 69 K N 0.352 120.463 120.400 -0.483 0.000 2.589 69 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 69 K C 1.756 178.226 176.600 -0.216 0.000 1.042 69 K CA 0.511 56.589 56.287 -0.348 0.000 0.940 69 K CB -0.504 31.732 32.500 -0.439 0.000 0.776 69 K HN 0.537 nan 8.250 nan 0.000 0.487 70 A N 2.003 124.730 122.820 -0.157 0.000 2.093 70 A HA -0.142 4.177 4.320 -0.000 0.000 0.222 70 A C 1.597 179.153 177.584 -0.046 0.000 1.162 70 A CA 1.211 53.219 52.037 -0.049 0.000 0.655 70 A CB -1.112 17.901 19.000 0.021 0.000 0.805 70 A HN 0.436 nan 8.150 nan 0.000 0.461 71 G N -0.065 108.696 108.800 -0.065 0.000 2.898 71 G HA2 0.191 4.151 3.960 -0.000 0.000 0.325 71 G HA3 0.191 4.151 3.960 -0.000 0.000 0.325 71 G C 0.318 175.193 174.900 -0.043 0.000 0.279 71 G CA 0.517 45.585 45.100 -0.053 0.000 1.228 71 G HN 1.372 nan 8.290 nan 0.000 0.256 72 V N 0.218 120.117 119.914 -0.026 0.000 3.814 72 V HA -0.204 3.916 4.120 -0.000 0.000 0.480 72 V C 0.859 176.942 176.094 -0.018 0.000 0.682 72 V CA 1.029 63.317 62.300 -0.020 0.000 1.959 72 V CB -1.275 30.531 31.823 -0.027 0.000 2.372 72 V HN 1.064 nan 8.190 nan 0.000 0.501 73 E N 7.315 127.514 120.200 -0.002 0.000 2.468 73 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 73 E C -1.711 174.889 176.600 0.000 0.000 1.192 73 E CA -0.374 56.031 56.400 0.008 0.000 1.016 73 E CB 0.456 30.171 29.700 0.024 0.000 0.980 73 E HN 0.648 nan 8.360 nan 0.000 0.467 74 P HA 0.074 nan 4.420 nan 0.000 0.301 74 P C 0.202 177.522 177.300 0.032 0.000 1.337 74 P CA -0.356 62.748 63.100 0.007 0.000 0.889 74 P CB 1.655 33.364 31.700 0.015 0.000 1.050 75 V N 3.698 123.625 119.914 0.022 0.000 2.215 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 75 V C 1.823 177.960 176.094 0.071 0.000 1.047 75 V CA 1.891 64.214 62.300 0.038 0.000 0.999 75 V CB -1.184 30.656 31.823 0.029 0.000 0.635 75 V HN 0.595 nan 8.190 nan 0.000 0.450 76 R N 0.832 121.404 120.500 0.120 0.000 5.010 76 R HA 0.049 4.389 4.340 -0.000 0.000 0.175 76 R C 0.410 176.807 176.300 0.161 0.000 2.216 76 R CA -0.026 56.176 56.100 0.170 0.000 1.778 76 R CB -1.819 28.678 30.300 0.329 0.000 1.310 76 R HN 0.340 nan 8.270 nan 0.000 0.814 77 I N -1.124 119.508 120.570 0.104 0.000 3.460 77 I HA -0.401 3.769 4.170 -0.000 0.000 0.152 77 I C 0.508 176.690 176.117 0.107 0.000 1.251 77 I CA 1.389 62.742 61.300 0.088 0.000 0.637 77 I CB -1.259 36.779 38.000 0.062 0.000 1.559 77 I HN 0.226 nan 8.210 nan 0.000 0.934 78 L N -0.205 121.070 121.223 0.087 0.000 2.401 78 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 78 L C -0.552 176.364 176.870 0.076 0.000 0.991 78 L CA -0.923 53.973 54.840 0.093 0.000 0.818 78 L CB 2.065 44.181 42.059 0.095 0.000 1.321 78 L HN 0.377 nan 8.230 nan 0.000 0.413 79 R N 0.780 121.324 120.500 0.074 0.000 2.621 79 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 79 R C -0.626 175.723 176.300 0.081 0.000 0.998 79 R CA -0.702 55.435 56.100 0.061 0.000 0.895 79 R CB 1.970 32.287 30.300 0.030 0.000 1.195 79 R HN 0.707 nan 8.270 nan 0.000 0.450 80 E N 1.983 122.241 120.200 0.097 0.000 2.766 80 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 80 E C 0.370 177.038 176.600 0.115 0.000 1.427 80 E CA -0.343 56.134 56.400 0.129 0.000 1.085 80 E CB 0.597 30.401 29.700 0.173 0.000 1.074 80 E HN 0.307 nan 8.360 nan 0.000 0.651 81 I N -0.950 119.710 120.570 0.149 0.000 4.916 81 I HA 0.100 4.270 4.170 -0.000 0.000 0.335 81 I C -0.283 175.914 176.117 0.134 0.000 1.274 81 I CA 0.048 61.413 61.300 0.109 0.000 1.365 81 I CB 0.315 38.362 38.000 0.079 0.000 1.395 81 I HN 0.464 nan 8.210 nan 0.000 0.485 82 R N 2.923 123.540 120.500 0.194 0.000 1.272 82 R HA -0.137 4.203 4.340 -0.000 0.000 0.419 82 R C -0.615 175.802 176.300 0.196 0.000 1.318 82 R CA 0.554 56.772 56.100 0.196 0.000 1.012 82 R CB -1.111 29.269 30.300 0.134 0.000 3.123 82 R HN 0.460 nan 8.270 nan 0.000 0.502 83 D N 0.650 121.158 120.400 0.181 0.000 2.702 83 D HA -0.279 4.361 4.640 -0.000 0.000 0.233 83 D C -0.062 176.358 176.300 0.201 0.000 1.164 83 D CA 1.772 55.860 54.000 0.146 0.000 0.638 83 D CB -1.149 39.723 40.800 0.121 0.000 1.041 83 D HN 0.380 nan 8.370 nan 0.000 0.422 84 F N 1.188 121.155 119.950 0.028 0.000 2.659 84 F HA 0.355 4.882 4.527 -0.000 0.000 0.342 84 F C -0.958 174.845 175.800 0.006 0.000 1.168 84 F CA -0.967 57.042 58.000 0.015 0.000 1.003 84 F CB 1.136 40.149 39.000 0.020 0.000 1.267 84 F HN -0.273 nan 8.300 nan 0.000 0.463 85 N N 8.194 126.617 118.700 -0.461 0.000 2.623 85 N HA 0.408 5.148 4.740 -0.000 0.000 0.256 85 N C -2.712 172.468 175.510 -0.550 0.000 1.045 85 N CA -1.385 51.387 53.050 -0.463 0.000 0.863 85 N CB 1.718 40.077 38.487 -0.213 0.000 1.182 85 N HN 0.446 nan 8.380 nan 0.000 0.523 86 P HA 0.283 nan 4.420 nan 0.000 0.332 86 P C -0.632 176.532 177.300 -0.227 0.000 1.298 86 P CA -0.251 62.569 63.100 -0.465 0.000 0.755 86 P CB 0.684 32.074 31.700 -0.517 0.000 1.465 87 E N -0.328 119.792 120.200 -0.134 0.000 2.614 87 E HA 0.220 4.570 4.350 -0.000 0.000 0.321 87 E C 0.655 177.229 176.600 -0.043 0.000 1.354 87 E CA -0.526 55.832 56.400 -0.071 0.000 1.469 87 E CB -1.473 28.201 29.700 -0.043 0.000 1.197 87 E HN 0.529 nan 8.360 nan 0.000 0.497 88 G N 2.605 111.373 108.800 -0.054 0.000 2.681 88 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.303 88 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.303 88 G C -0.114 174.856 174.900 0.115 0.000 0.528 88 G CA 0.638 45.751 45.100 0.022 0.000 1.476 88 G HN 0.634 nan 8.290 nan 0.000 0.288 89 D N -0.111 120.322 120.400 0.056 0.000 4.099 89 D HA 0.186 4.826 4.640 -0.000 0.000 0.262 89 D C -0.025 176.252 176.300 -0.039 0.000 1.445 89 D CA 0.186 54.189 54.000 0.004 0.000 0.779 89 D CB -0.328 40.479 40.800 0.012 0.000 1.348 89 D HN 0.274 nan 8.370 nan 0.000 0.803 90 T N -0.407 114.138 114.554 -0.016 0.000 1.424 90 T HA -0.065 4.285 4.350 -0.000 0.000 0.684 90 T C -0.482 174.239 174.700 0.036 0.000 0.957 90 T CA -0.217 61.880 62.100 -0.004 0.000 3.613 90 T CB -0.683 68.164 68.868 -0.035 0.000 2.091 90 T HN 0.041 nan 8.240 nan 0.000 0.441 91 V N 4.898 124.860 119.914 0.080 0.000 2.583 91 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 91 V C 1.567 177.702 176.094 0.068 0.000 1.051 91 V CA 0.761 63.123 62.300 0.103 0.000 1.010 91 V CB 1.668 33.593 31.823 0.170 0.000 0.988 91 V HN 1.113 nan 8.190 nan 0.000 0.478 92 T N 2.494 117.074 114.554 0.043 0.000 2.124 92 T HA 0.301 4.651 4.350 -0.000 0.000 0.184 92 T C 0.654 175.387 174.700 0.054 0.000 0.688 92 T CA 0.524 62.650 62.100 0.044 0.000 1.680 92 T CB 0.726 69.610 68.868 0.027 0.000 3.188 92 T HN 0.248 nan 8.240 nan 0.000 0.398 93 V N 0.583 120.526 119.914 0.049 0.000 3.309 93 V HA 0.269 4.389 4.120 -0.000 0.000 0.268 93 V C 1.790 177.926 176.094 0.069 0.000 1.631 93 V CA -0.075 62.282 62.300 0.094 0.000 1.018 93 V CB 0.128 32.023 31.823 0.119 0.000 0.841 93 V HN 0.652 nan 8.190 nan 0.000 0.418 94 E N 0.813 121.030 120.200 0.028 0.000 2.515 94 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 94 E C 1.716 178.299 176.600 -0.028 0.000 1.071 94 E CA 0.741 57.152 56.400 0.019 0.000 0.880 94 E CB -0.049 29.659 29.700 0.014 0.000 0.828 94 E HN 0.530 nan 8.360 nan 0.000 0.540 95 I N 0.286 120.780 120.570 -0.126 0.000 2.226 95 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 95 I C 0.646 176.566 176.117 -0.328 0.000 1.100 95 I CA 1.055 62.179 61.300 -0.294 0.000 1.374 95 I CB -0.187 37.474 38.000 -0.566 0.000 1.057 95 I HN -0.043 nan 8.210 nan 0.000 0.413 96 F N 1.686 121.646 119.950 0.016 0.000 2.410 96 F HA 0.424 4.951 4.527 -0.000 0.000 0.349 96 F C 0.604 176.410 175.800 0.009 0.000 1.117 96 F CA -0.973 57.030 58.000 0.006 0.000 1.104 96 F CB 0.380 39.376 39.000 -0.007 0.000 1.122 96 F HN -0.197 nan 8.300 nan 0.000 0.483 97 K N 4.312 124.829 120.400 0.195 0.000 2.138 97 K HA 0.454 4.774 4.320 -0.000 0.000 0.263 97 K C -2.562 174.096 176.600 0.098 0.000 0.965 97 K CA -1.899 54.455 56.287 0.112 0.000 0.868 97 K CB 1.093 33.638 32.500 0.076 0.000 1.083 97 K HN 0.236 nan 8.250 nan 0.000 0.443 98 P HA -0.104 nan 4.420 nan 0.000 0.267 98 P C 0.571 177.891 177.300 0.033 0.000 1.201 98 P CA 0.964 64.088 63.100 0.040 0.000 0.775 98 P CB 0.393 32.111 31.700 0.031 0.000 0.854 99 G N 0.286 109.096 108.800 0.017 0.000 2.179 99 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 99 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 99 G C 0.019 174.928 174.900 0.015 0.000 0.977 99 G CA -0.200 44.908 45.100 0.013 0.000 0.641 99 G HN 0.565 nan 8.290 nan 0.000 0.533 100 E N 0.238 120.452 120.200 0.023 0.000 2.277 100 E HA 0.488 4.838 4.350 -0.000 0.000 0.274 100 E C 0.200 176.792 176.600 -0.014 0.000 1.022 100 E CA -0.925 55.495 56.400 0.033 0.000 0.853 100 E CB 0.644 30.404 29.700 0.100 0.000 1.086 100 E HN 0.012 nan 8.360 nan 0.000 0.397 101 R N 1.917 122.413 120.500 -0.007 0.000 2.221 101 R HA 0.233 4.573 4.340 -0.000 0.000 0.327 101 R C -0.216 176.049 176.300 -0.059 0.000 1.033 101 R CA -0.283 55.795 56.100 -0.037 0.000 0.887 101 R CB 0.461 30.750 30.300 -0.017 0.000 1.057 101 R HN 0.399 nan 8.270 nan 0.000 0.455 102 V N -0.975 118.862 119.914 -0.129 0.000 3.204 102 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 102 V C -0.361 175.657 176.094 -0.128 0.000 1.160 102 V CA -0.969 61.223 62.300 -0.179 0.000 1.044 102 V CB 2.661 34.237 31.823 -0.413 0.000 1.136 102 V HN 0.450 nan 8.190 nan 0.000 0.455 103 D N 0.290 120.617 120.400 -0.121 0.000 2.649 103 D HA 0.650 5.290 4.640 -0.000 0.000 0.249 103 D C -1.194 175.044 176.300 -0.103 0.000 1.112 103 D CA -0.067 53.881 54.000 -0.087 0.000 0.850 103 D CB 2.283 43.052 40.800 -0.052 0.000 1.399 103 D HN 0.533 nan 8.370 nan 0.000 0.503 104 V N 1.898 121.756 119.914 -0.094 0.000 2.459 104 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 104 V C 0.233 176.283 176.094 -0.074 0.000 1.029 104 V CA -0.412 61.831 62.300 -0.095 0.000 0.874 104 V CB 1.972 33.735 31.823 -0.101 0.000 0.985 104 V HN 0.498 nan 8.190 nan 0.000 0.438 105 T N 3.593 118.103 114.554 -0.073 0.000 2.823 105 T HA 0.812 5.162 4.350 -0.000 0.000 0.279 105 T C 0.331 174.989 174.700 -0.069 0.000 0.998 105 T CA -0.119 61.944 62.100 -0.062 0.000 0.994 105 T CB 1.754 70.590 68.868 -0.053 0.000 0.960 105 T HN 1.052 nan 8.240 nan 0.000 0.448 106 G N 0.762 109.524 108.800 -0.064 0.000 2.706 106 G HA2 0.577 4.537 3.960 -0.000 0.000 0.307 106 G HA3 0.577 4.537 3.960 -0.000 0.000 0.307 106 G C -1.312 173.551 174.900 -0.062 0.000 1.307 106 G CA -0.572 44.488 45.100 -0.067 0.000 0.790 106 G HN 0.550 nan 8.290 nan 0.000 0.503 107 T N 1.093 115.609 114.554 -0.064 0.000 2.842 107 T HA 0.513 4.863 4.350 -0.000 0.000 0.308 107 T C 0.423 175.076 174.700 -0.078 0.000 1.041 107 T CA -0.016 62.046 62.100 -0.064 0.000 0.964 107 T CB 0.901 69.737 68.868 -0.052 0.000 0.972 107 T HN 0.707 nan 8.240 nan 0.000 0.460 108 S N 3.826 119.467 115.700 -0.097 0.000 2.573 108 S HA 0.019 4.489 4.470 -0.000 0.000 0.297 108 S C 0.560 175.078 174.600 -0.136 0.000 1.280 108 S CA 0.047 58.166 58.200 -0.134 0.000 1.061 108 S CB 0.100 63.186 63.200 -0.191 0.000 0.812 108 S HN 0.515 nan 8.310 nan 0.000 0.500 109 K N 2.756 123.077 120.400 -0.133 0.000 2.485 109 K HA 0.113 4.433 4.320 -0.000 0.000 0.277 109 K C 0.742 177.249 176.600 -0.156 0.000 0.990 109 K CA 0.452 56.670 56.287 -0.115 0.000 0.994 109 K CB 0.189 32.632 32.500 -0.095 0.000 0.906 109 K HN 0.731 nan 8.250 nan 0.000 0.488 110 G N 2.416 111.145 108.800 -0.118 0.000 2.394 110 G HA2 0.038 3.998 3.960 -0.000 0.000 0.298 110 G HA3 0.038 3.998 3.960 -0.000 0.000 0.298 110 G C 0.314 175.122 174.900 -0.153 0.000 1.087 110 G CA -0.364 44.650 45.100 -0.144 0.000 1.035 110 G HN 0.618 nan 8.290 nan 0.000 0.420 111 R N 2.061 122.432 120.500 -0.215 0.000 2.334 111 R HA 0.251 4.591 4.340 -0.000 0.000 0.220 111 R C 1.760 177.996 176.300 -0.106 0.000 0.917 111 R CA 0.633 56.664 56.100 -0.116 0.000 1.073 111 R CB 0.062 30.352 30.300 -0.016 0.000 1.056 111 R HN 0.890 nan 8.270 nan 0.000 0.506 112 G N 1.296 109.960 108.800 -0.226 0.000 2.601 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 112 G C -0.218 174.619 174.900 -0.104 0.000 1.289 112 G CA -0.255 44.749 45.100 -0.160 0.000 0.920 112 G HN 0.402 nan 8.290 nan 0.000 0.571 113 F N 2.684 122.582 119.950 -0.087 0.000 2.677 113 F HA 0.463 4.990 4.527 0.000 0.000 0.358 113 F C 1.357 177.123 175.800 -0.057 0.000 1.266 113 F CA -0.101 57.877 58.000 -0.036 0.000 1.262 113 F CB -0.685 38.317 39.000 0.004 0.000 1.684 113 F HN 0.783 nan 8.300 nan 0.000 0.671 114 A N 3.857 126.817 122.820 0.233 0.000 2.454 114 A HA 0.439 4.759 4.320 -0.000 0.000 0.260 114 A C 0.821 178.448 177.584 0.072 0.000 1.106 114 A CA 0.183 52.274 52.037 0.090 0.000 0.780 114 A CB 0.021 19.038 19.000 0.028 0.000 1.044 114 A HN 0.763 nan 8.150 nan 0.000 0.498 115 G N 0.415 109.201 108.800 -0.024 0.000 2.631 115 G HA2 0.406 4.366 3.960 -0.000 0.000 0.271 115 G HA3 0.406 4.366 3.960 -0.000 0.000 0.271 115 G C 0.410 175.228 174.900 -0.137 0.000 1.302 115 G CA 0.186 45.249 45.100 -0.060 0.000 1.002 115 G HN 1.274 nan 8.290 nan 0.000 0.519 116 V N 0.577 120.404 119.914 -0.145 0.000 3.264 116 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 116 V C 1.359 177.334 176.094 -0.199 0.000 1.086 116 V CA 0.874 63.022 62.300 -0.252 0.000 1.090 116 V CB 1.073 32.670 31.823 -0.376 0.000 1.112 116 V HN 1.225 nan 8.190 nan 0.000 0.472 117 M N 1.143 120.632 119.600 -0.184 0.000 3.000 117 M HA -0.169 4.311 4.480 -0.000 0.000 0.210 117 M C 0.463 176.712 176.300 -0.085 0.000 0.585 117 M CA 1.887 57.187 55.300 -0.001 0.000 0.798 117 M CB -1.030 31.606 32.600 0.061 0.000 2.852 117 M HN 0.760 nan 8.290 nan 0.000 0.310 118 K N -0.271 119.985 120.400 -0.241 0.000 2.868 118 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 118 K C 1.364 177.537 176.600 -0.712 0.000 1.543 118 K CA 0.339 56.433 56.287 -0.321 0.000 1.212 118 K CB -0.125 32.214 32.500 -0.269 0.000 1.840 118 K HN 0.373 nan 8.250 nan 0.000 0.571 119 R N -0.400 119.560 120.500 -0.900 0.000 2.115 119 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 119 R C 0.522 176.033 176.300 -1.317 0.000 1.100 119 R CA 1.262 56.470 56.100 -1.486 0.000 0.980 119 R CB 0.091 29.726 30.300 -1.109 0.000 0.875 119 R HN 0.228 nan 8.270 nan 0.000 0.445 120 W N -0.184 120.892 121.300 -0.375 0.000 2.284 120 W HA 0.257 4.917 4.660 -0.000 0.000 0.334 120 W C -0.283 176.266 176.519 0.051 0.000 0.917 120 W CA -0.760 56.484 57.345 -0.168 0.000 1.621 120 W CB 0.099 29.388 29.460 -0.284 0.000 1.129 120 W HN 0.050 nan 8.180 nan 0.000 0.528 121 N N 0.749 119.527 118.700 0.131 0.000 2.699 121 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 121 N C -0.511 175.199 175.510 0.334 0.000 0.993 121 N CA 0.728 53.880 53.050 0.170 0.000 0.759 121 N CB -1.571 36.993 38.487 0.129 0.000 0.906 121 N HN -0.016 nan 8.380 nan 0.000 0.541 122 F N 0.174 120.177 119.950 0.089 0.000 2.399 122 F HA 0.437 4.964 4.527 -0.000 0.000 0.313 122 F C 1.853 177.684 175.800 0.052 0.000 1.202 122 F CA -0.589 57.459 58.000 0.080 0.000 1.192 122 F CB 0.204 39.259 39.000 0.092 0.000 1.256 122 F HN 0.183 nan 8.300 nan 0.000 0.558 123 A N 1.232 124.144 122.820 0.154 0.000 1.970 123 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 123 A C 1.492 179.145 177.584 0.114 0.000 1.170 123 A CA 1.108 53.195 52.037 0.083 0.000 0.645 123 A CB -1.231 17.771 19.000 0.004 0.000 0.816 123 A HN 1.345 nan 8.150 nan 0.000 0.447 124 G N -1.831 107.072 108.800 0.171 0.000 2.539 124 G HA2 0.229 4.189 3.960 -0.000 0.000 0.256 124 G HA3 0.229 4.189 3.960 -0.000 0.000 0.256 124 G C 0.500 175.476 174.900 0.127 0.000 1.233 124 G CA -0.085 45.117 45.100 0.171 0.000 0.936 124 G HN 1.663 nan 8.290 nan 0.000 0.571 125 G N -0.992 107.883 108.800 0.125 0.000 3.105 125 G HA2 0.794 4.754 3.960 -0.000 0.000 0.277 125 G HA3 0.794 4.754 3.960 -0.000 0.000 0.277 125 G C -3.051 171.914 174.900 0.108 0.000 1.375 125 G CA -0.354 44.813 45.100 0.110 0.000 0.962 125 G HN 0.709 nan 8.290 nan 0.000 0.541 126 P HA 0.295 nan 4.420 nan 0.000 0.275 126 P C -0.556 176.790 177.300 0.077 0.000 1.228 126 P CA -0.120 63.040 63.100 0.101 0.000 0.786 126 P CB 1.157 32.938 31.700 0.135 0.000 0.927 127 D N -0.647 119.722 120.400 -0.052 0.000 2.349 127 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 127 D C 0.583 176.792 176.300 -0.152 0.000 1.063 127 D CA 0.465 54.314 54.000 -0.253 0.000 0.847 127 D CB 0.204 40.873 40.800 -0.217 0.000 0.933 127 D HN 0.372 nan 8.370 nan 0.000 0.513 128 S N -2.620 113.065 115.700 -0.025 0.000 2.755 128 S HA 0.293 4.763 4.470 -0.000 0.000 0.286 128 S C 0.056 174.702 174.600 0.076 0.000 1.207 128 S CA -0.559 57.637 58.200 -0.007 0.000 0.892 128 S CB 1.011 64.088 63.200 -0.205 0.000 1.240 128 S HN 0.186 nan 8.310 nan 0.000 0.525 129 H N -0.788 118.327 119.070 0.075 0.000 4.210 129 H HA -0.124 4.432 4.556 -0.000 0.000 0.165 129 H C 0.553 175.918 175.328 0.062 0.000 0.866 129 H CA 1.571 57.652 56.048 0.055 0.000 1.239 129 H CB -1.163 28.624 29.762 0.041 0.000 0.978 129 H HN 1.429 nan 8.280 nan 0.000 0.391 130 G N -1.247 107.677 108.800 0.208 0.000 2.658 130 G HA2 0.519 4.479 3.960 -0.000 0.000 0.301 130 G HA3 0.519 4.479 3.960 -0.000 0.000 0.301 130 G C -0.283 174.698 174.900 0.136 0.000 1.481 130 G CA -0.290 44.897 45.100 0.145 0.000 0.931 130 G HN 0.924 nan 8.290 nan 0.000 0.573 131 A N 1.934 124.803 122.820 0.082 0.000 2.022 131 A HA -0.249 4.071 4.320 -0.000 0.000 0.259 131 A C 1.468 179.046 177.584 -0.010 0.000 1.281 131 A CA 1.699 53.756 52.037 0.034 0.000 0.771 131 A CB -1.906 17.087 19.000 -0.012 0.000 1.107 131 A HN 1.455 nan 8.150 nan 0.000 0.331 132 H N -0.455 118.564 119.070 -0.086 0.000 2.486 132 H HA -0.232 4.324 4.556 0.000 0.000 0.277 132 H C 1.134 176.018 175.328 -0.741 0.000 1.104 132 H CA 2.140 58.021 56.048 -0.278 0.000 1.025 132 H CB 0.181 29.950 29.762 0.013 0.000 1.299 132 H HN 0.784 nan 8.280 nan 0.000 0.515 133 K N 0.719 120.901 120.400 -0.363 0.000 2.827 133 K HA 0.065 4.385 4.320 -0.000 0.000 0.222 133 K C 0.796 177.065 176.600 -0.552 0.000 1.114 133 K CA -0.102 55.946 56.287 -0.399 0.000 1.206 133 K CB 0.498 32.873 32.500 -0.209 0.000 1.035 133 K HN 0.303 nan 8.250 nan 0.000 0.464 134 I N -3.399 116.822 120.570 -0.581 0.000 4.481 134 I HA 0.077 4.247 4.170 -0.000 0.000 0.353 134 I C 0.602 176.647 176.117 -0.119 0.000 1.296 134 I CA 0.034 61.039 61.300 -0.492 0.000 1.228 134 I CB -0.626 37.201 38.000 -0.288 0.000 1.725 134 I HN 0.077 nan 8.210 nan 0.000 0.608 135 H N 3.426 122.454 119.070 -0.069 0.000 2.444 135 H HA -0.093 4.463 4.556 -0.000 0.000 0.294 135 H C 0.704 176.060 175.328 0.047 0.000 1.125 135 H CA 1.936 57.962 56.048 -0.036 0.000 1.230 135 H CB -0.208 29.488 29.762 -0.110 0.000 1.361 135 H HN 0.555 nan 8.280 nan 0.000 0.508 136 R N -0.004 120.645 120.500 0.248 0.000 2.637 136 R HA 0.202 4.542 4.340 -0.000 0.000 0.446 136 R C -0.337 176.106 176.300 0.238 0.000 1.024 136 R CA -0.154 56.071 56.100 0.207 0.000 1.080 136 R CB 0.812 31.191 30.300 0.130 0.000 1.421 136 R HN 0.359 nan 8.270 nan 0.000 0.593 137 H N 1.291 120.401 119.070 0.068 0.000 2.508 137 H HA 0.134 4.690 4.556 -0.000 0.000 0.358 137 H C -1.326 174.092 175.328 0.151 0.000 1.212 137 H CA -1.989 54.105 56.048 0.077 0.000 1.356 137 H CB 1.668 31.455 29.762 0.042 0.000 1.525 137 H HN -0.053 nan 8.280 nan 0.000 0.578 138 P HA -0.036 nan 4.420 nan 0.000 0.234 138 P C 0.904 178.369 177.300 0.274 0.000 1.167 138 P CA 1.209 64.524 63.100 0.359 0.000 0.763 138 P CB 0.600 32.458 31.700 0.263 0.000 0.835 139 G N 0.380 109.305 108.800 0.208 0.000 2.514 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 139 G C -0.004 174.961 174.900 0.108 0.000 1.150 139 G CA 0.173 45.349 45.100 0.126 0.000 0.959 139 G HN 0.611 nan 8.290 nan 0.000 0.556 140 S N -0.241 115.501 115.700 0.071 0.000 2.707 140 S HA 0.715 5.185 4.470 -0.000 0.000 0.276 140 S C 1.454 176.094 174.600 0.066 0.000 1.179 140 S CA 0.420 58.654 58.200 0.056 0.000 0.992 140 S CB 1.145 64.363 63.200 0.030 0.000 1.030 140 S HN 1.717 nan 8.310 nan 0.000 0.554 141 I N -1.803 118.793 120.570 0.044 0.000 4.779 141 I HA 0.541 4.711 4.170 -0.000 0.000 0.339 141 I C 0.578 176.688 176.117 -0.012 0.000 1.293 141 I CA -0.447 60.878 61.300 0.041 0.000 1.324 141 I CB 0.148 38.171 38.000 0.038 0.000 1.424 141 I HN 0.628 nan 8.210 nan 0.000 0.489 142 G N 0.829 109.610 108.800 -0.032 0.000 3.058 142 G HA2 0.476 4.436 3.960 -0.000 0.000 0.282 142 G HA3 0.476 4.436 3.960 -0.000 0.000 0.282 142 G C -1.050 173.820 174.900 -0.049 0.000 1.248 142 G CA -0.329 44.715 45.100 -0.094 0.000 0.822 142 G HN 0.192 nan 8.290 nan 0.000 0.579 143 N N -1.712 116.947 118.700 -0.068 0.000 2.477 143 N HA 0.462 5.202 4.740 -0.000 0.000 0.167 143 N C 0.719 176.214 175.510 -0.026 0.000 1.351 143 N CA -0.629 52.405 53.050 -0.028 0.000 1.087 143 N CB 0.729 39.206 38.487 -0.016 0.000 1.263 143 N HN 0.166 nan 8.380 nan 0.000 0.408 144 R N -0.110 120.373 120.500 -0.027 0.000 2.982 144 R HA 0.303 4.643 4.340 -0.000 0.000 0.096 144 R C 0.510 176.796 176.300 -0.023 0.000 0.536 144 R CA -0.407 55.680 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 -0.046 nan 8.270 nan 0.000 0.319 145 K N 1.536 121.926 120.400 -0.015 0.000 2.147 145 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 145 K C 0.207 176.798 176.600 -0.016 0.000 1.049 145 K CA 1.338 57.617 56.287 -0.015 0.000 0.936 145 K CB -0.304 32.191 32.500 -0.009 0.000 0.722 145 K HN 0.658 nan 8.250 nan 0.000 0.446 146 T N -1.036 113.510 114.554 -0.014 0.000 2.881 146 T HA 0.304 4.654 4.350 -0.000 0.000 0.291 146 T C -1.818 172.874 174.700 -0.012 0.000 0.990 146 T CA -1.575 60.519 62.100 -0.011 0.000 0.976 146 T CB 2.403 71.271 68.868 0.000 0.000 0.970 146 T HN -0.143 nan 8.240 nan 0.000 0.438 147 P HA 0.075 nan 4.420 nan 0.000 0.219 147 P C 1.143 178.412 177.300 -0.053 0.000 1.150 147 P CA 1.257 64.334 63.100 -0.039 0.000 0.814 147 P CB -0.410 31.246 31.700 -0.073 0.000 0.787 148 G N 1.416 110.174 108.800 -0.070 0.000 2.256 148 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.272 148 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.272 148 G C 0.085 174.941 174.900 -0.073 0.000 1.076 148 G CA 0.350 45.415 45.100 -0.059 0.000 0.882 148 G HN 0.803 nan 8.290 nan 0.000 0.497 149 R N -3.251 117.178 120.500 -0.118 0.000 2.975 149 R HA 0.672 5.012 4.340 -0.000 0.000 0.273 149 R C -1.527 174.644 176.300 -0.214 0.000 0.971 149 R CA -0.686 55.340 56.100 -0.123 0.000 0.836 149 R CB 0.653 30.898 30.300 -0.093 0.000 1.460 149 R HN 0.580 nan 8.270 nan 0.000 0.459 150 V N 0.866 120.666 119.914 -0.190 0.000 2.656 150 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 150 V C -0.866 175.114 176.094 -0.191 0.000 1.051 150 V CA -1.025 61.118 62.300 -0.263 0.000 0.893 150 V CB 1.350 33.097 31.823 -0.127 0.000 0.999 150 V HN 0.549 nan 8.190 nan 0.000 0.426 151 Y N 2.221 122.516 120.300 -0.009 0.000 2.895 151 Y HA -0.039 4.511 4.550 -0.000 0.000 0.334 151 Y C 1.543 177.435 175.900 -0.013 0.000 1.261 151 Y CA 0.146 58.238 58.100 -0.014 0.000 1.560 151 Y CB 0.088 38.533 38.460 -0.024 0.000 1.253 151 Y HN 0.652 nan 8.280 nan 0.000 0.582 152 K N 2.270 122.764 120.400 0.157 0.000 2.218 152 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 152 K C 1.652 178.293 176.600 0.068 0.000 1.046 152 K CA 1.481 57.817 56.287 0.082 0.000 0.933 152 K CB -0.323 32.215 32.500 0.063 0.000 0.728 152 K HN 0.919 nan 8.250 nan 0.000 0.454 153 G N -0.531 108.312 108.800 0.071 0.000 3.453 153 G HA2 0.003 3.963 3.960 -0.000 0.000 0.263 153 G HA3 0.003 3.963 3.960 -0.000 0.000 0.263 153 G C -0.479 174.422 174.900 0.003 0.000 1.060 153 G CA -0.504 44.615 45.100 0.032 0.000 0.793 153 G HN 0.138 nan 8.290 nan 0.000 0.532 154 K N 1.977 122.405 120.400 0.047 0.000 2.438 154 K HA -0.081 4.239 4.320 -0.000 0.000 0.270 154 K C 0.359 176.919 176.600 -0.067 0.000 1.095 154 K CA 0.424 56.726 56.287 0.025 0.000 1.174 154 K CB 0.006 32.549 32.500 0.072 0.000 0.830 154 K HN 0.126 nan 8.250 nan 0.000 0.487 155 K N 5.319 125.575 120.400 -0.241 0.000 2.402 155 K HA 0.072 4.392 4.320 -0.000 0.000 0.285 155 K C -0.027 176.439 176.600 -0.224 0.000 1.054 155 K CA 0.496 56.422 56.287 -0.602 0.000 1.001 155 K CB 0.411 32.121 32.500 -1.315 0.000 0.946 155 K HN 0.529 nan 8.250 nan 0.000 0.473 156 M N 1.060 120.714 119.600 0.090 0.000 2.846 156 M HA 0.401 4.881 4.480 -0.000 0.000 0.282 156 M C -0.561 175.869 176.300 0.217 0.000 1.266 156 M CA -1.037 54.336 55.300 0.121 0.000 0.766 156 M CB 1.751 34.412 32.600 0.101 0.000 1.739 156 M HN 0.590 nan 8.290 nan 0.000 0.442 157 A N 0.367 123.264 122.820 0.129 0.000 2.466 157 A HA 0.667 4.987 4.320 -0.000 0.000 0.238 157 A C 0.285 178.012 177.584 0.239 0.000 1.074 157 A CA 0.745 52.890 52.037 0.180 0.000 0.774 157 A CB -0.386 18.737 19.000 0.204 0.000 1.015 157 A HN 1.000 nan 8.150 nan 0.000 0.498 158 G N -0.597 108.340 108.800 0.228 0.000 2.320 158 G HA2 0.346 4.306 3.960 -0.000 0.000 0.297 158 G HA3 0.346 4.306 3.960 -0.000 0.000 0.297 158 G C -0.881 173.909 174.900 -0.184 0.000 1.344 158 G CA -0.575 44.389 45.100 -0.228 0.000 0.851 158 G HN 1.167 nan 8.290 nan 0.000 0.567 159 H N -0.101 118.734 119.070 -0.391 0.000 3.091 159 H HA 0.280 4.836 4.556 -0.000 0.000 0.289 159 H C -1.273 174.033 175.328 -0.038 0.000 0.995 159 H CA 0.849 56.788 56.048 -0.180 0.000 1.461 159 H CB 0.158 29.799 29.762 -0.201 0.000 1.510 159 H HN 0.571 nan 8.280 nan 0.000 0.546 160 Y N 5.325 125.410 120.300 -0.357 0.000 2.346 160 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 160 Y C -0.334 175.383 175.900 -0.306 0.000 0.985 160 Y CA 0.501 58.432 58.100 -0.281 0.000 1.112 160 Y CB 0.874 39.150 38.460 -0.307 0.000 1.170 160 Y HN 0.967 nan 8.280 nan 0.000 0.447 161 G N 2.725 111.146 108.800 -0.632 0.000 2.316 161 G HA2 0.431 4.391 3.960 -0.000 0.000 0.349 161 G HA3 0.431 4.391 3.960 -0.000 0.000 0.349 161 G C -0.288 174.460 174.900 -0.255 0.000 1.274 161 G CA -0.444 44.310 45.100 -0.577 0.000 1.018 161 G HN 1.822 nan 8.290 nan 0.000 0.486 162 A N -0.183 122.529 122.820 -0.180 0.000 2.046 162 A HA 0.298 4.618 4.320 -0.000 0.000 0.265 162 A C 0.513 178.078 177.584 -0.032 0.000 1.343 162 A CA 3.150 55.150 52.037 -0.063 0.000 0.749 162 A CB -1.726 17.287 19.000 0.022 0.000 1.171 162 A HN 2.278 nan 8.150 nan 0.000 0.316 163 E N -0.343 119.814 120.200 -0.073 0.000 2.390 163 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 163 E C -0.198 176.366 176.600 -0.060 0.000 0.992 163 E CA -1.201 55.167 56.400 -0.054 0.000 0.790 163 E CB 0.815 30.483 29.700 -0.054 0.000 1.248 163 E HN 0.566 nan 8.360 nan 0.000 0.447 164 R N 1.748 122.221 120.500 -0.045 0.000 2.504 164 R HA 0.183 4.523 4.340 -0.000 0.000 0.291 164 R C -1.282 174.991 176.300 -0.045 0.000 0.974 164 R CA 0.282 56.356 56.100 -0.043 0.000 1.077 164 R CB 0.394 30.674 30.300 -0.033 0.000 0.926 164 R HN 0.398 nan 8.270 nan 0.000 0.407 165 V N 3.804 123.688 119.914 -0.050 0.000 2.851 165 V HA 0.282 4.402 4.120 -0.000 0.000 0.307 165 V C -1.027 175.040 176.094 -0.045 0.000 1.129 165 V CA -0.521 61.751 62.300 -0.047 0.000 0.932 165 V CB 2.949 34.736 31.823 -0.060 0.000 1.024 165 V HN 0.880 nan 8.190 nan 0.000 0.426 166 T N 4.479 119.012 114.554 -0.036 0.000 2.833 166 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 166 T C -0.526 174.153 174.700 -0.035 0.000 1.015 166 T CA -0.174 61.904 62.100 -0.038 0.000 0.963 166 T CB 1.408 70.257 68.868 -0.032 0.000 0.955 166 T HN 0.502 nan 8.240 nan 0.000 0.449 167 V N 5.374 125.262 119.914 -0.043 0.000 2.834 167 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 167 V C -0.145 175.924 176.094 -0.042 0.000 1.066 167 V CA -0.227 62.050 62.300 -0.039 0.000 1.052 167 V CB 1.082 32.878 31.823 -0.045 0.000 1.021 167 V HN 0.838 nan 8.190 nan 0.000 0.480 168 M N 3.003 122.582 119.600 -0.036 0.000 2.792 168 M HA 0.418 4.898 4.480 -0.000 0.000 0.290 168 M C 0.401 176.677 176.300 -0.040 0.000 1.155 168 M CA -0.911 54.367 55.300 -0.037 0.000 0.781 168 M CB 0.723 33.308 32.600 -0.024 0.000 1.741 168 M HN 0.652 nan 8.290 nan 0.000 0.473 169 N N 1.373 120.051 118.700 -0.037 0.000 2.823 169 N HA -0.184 4.556 4.740 -0.000 0.000 0.287 169 N C -1.778 173.705 175.510 -0.046 0.000 1.007 169 N CA 0.110 53.138 53.050 -0.036 0.000 0.840 169 N CB -0.626 37.848 38.487 -0.022 0.000 0.944 169 N HN 0.325 nan 8.380 nan 0.000 0.590 170 L N 1.488 122.671 121.223 -0.067 0.000 2.265 170 L HA 0.289 4.629 4.340 -0.000 0.000 0.289 170 L C 0.390 177.210 176.870 -0.084 0.000 1.033 170 L CA -0.416 54.379 54.840 -0.074 0.000 0.814 170 L CB 1.254 43.259 42.059 -0.091 0.000 1.203 170 L HN 0.265 nan 8.230 nan 0.000 0.423 171 E N 3.461 123.624 120.200 -0.061 0.000 2.417 171 E HA 0.094 4.444 4.350 -0.000 0.000 0.261 171 E C -0.923 175.635 176.600 -0.070 0.000 1.000 171 E CA -0.354 56.013 56.400 -0.055 0.000 0.919 171 E CB 0.743 30.423 29.700 -0.034 0.000 0.955 171 E HN 0.409 nan 8.360 nan 0.000 0.455 172 V N 6.490 126.357 119.914 -0.078 0.000 2.415 172 V HA -0.037 4.083 4.120 -0.000 0.000 0.267 172 V C 1.327 177.395 176.094 -0.042 0.000 1.042 172 V CA -0.222 62.028 62.300 -0.084 0.000 1.000 172 V CB 0.942 32.706 31.823 -0.098 0.000 1.015 172 V HN 0.668 nan 8.190 nan 0.000 0.478 173 V N 3.003 122.892 119.914 -0.041 0.000 2.453 173 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 173 V C 0.724 176.812 176.094 -0.011 0.000 1.048 173 V CA 1.742 64.028 62.300 -0.024 0.000 1.049 173 V CB -0.263 31.542 31.823 -0.031 0.000 0.672 173 V HN 1.012 nan 8.190 nan 0.000 0.457 174 D N -2.709 117.685 120.400 -0.011 0.000 2.639 174 D HA 0.406 5.046 4.640 -0.000 0.000 0.271 174 D C -1.688 174.621 176.300 0.016 0.000 1.254 174 D CA -0.186 53.817 54.000 0.005 0.000 0.810 174 D CB 2.521 43.323 40.800 0.003 0.000 1.351 174 D HN -0.163 nan 8.370 nan 0.000 0.427 175 V N 2.129 122.062 119.914 0.031 0.000 2.559 175 V HA 0.463 4.583 4.120 -0.000 0.000 0.289 175 V C -1.283 174.836 176.094 0.041 0.000 1.036 175 V CA -0.529 61.800 62.300 0.049 0.000 0.887 175 V CB 1.089 32.960 31.823 0.081 0.000 1.022 175 V HN 0.423 nan 8.190 nan 0.000 0.442 176 I N 10.133 130.724 120.570 0.036 0.000 2.318 176 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 176 I C -1.085 175.052 176.117 0.034 0.000 1.127 176 I CA -2.071 59.246 61.300 0.030 0.000 1.243 176 I CB 1.184 39.197 38.000 0.022 0.000 1.498 176 I HN 0.441 nan 8.210 nan 0.000 0.535 177 P HA -0.219 nan 4.420 nan 0.000 0.221 177 P C 1.315 178.630 177.300 0.025 0.000 1.145 177 P CA 1.141 64.262 63.100 0.035 0.000 0.795 177 P CB 0.696 32.415 31.700 0.031 0.000 0.775 178 E N 1.340 121.553 120.200 0.021 0.000 2.021 178 E HA -0.230 4.119 4.350 -0.000 0.000 0.200 178 E C 1.947 178.555 176.600 0.014 0.000 1.015 178 E CA 1.848 58.257 56.400 0.015 0.000 0.824 178 E CB -0.809 28.899 29.700 0.013 0.000 0.762 178 E HN 0.106 nan 8.360 nan 0.000 0.454 179 E N -0.527 119.683 120.200 0.016 0.000 2.479 179 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 179 E C -0.308 176.306 176.600 0.023 0.000 1.049 179 E CA 0.356 56.765 56.400 0.015 0.000 0.870 179 E CB 0.175 29.884 29.700 0.014 0.000 0.944 179 E HN 0.287 nan 8.360 nan 0.000 0.492 180 N N 0.090 118.809 118.700 0.031 0.000 2.920 180 N HA -0.139 4.601 4.740 -0.000 0.000 0.247 180 N C -0.956 174.591 175.510 0.061 0.000 1.123 180 N CA 0.259 53.337 53.050 0.047 0.000 0.711 180 N CB -1.090 37.422 38.487 0.042 0.000 1.065 180 N HN 0.111 nan 8.380 nan 0.000 0.554 181 L N 0.224 121.477 121.223 0.050 0.000 2.874 181 L HA 0.752 5.092 4.340 -0.000 0.000 0.229 181 L C 0.509 177.408 176.870 0.049 0.000 1.200 181 L CA -0.446 54.421 54.840 0.045 0.000 0.976 181 L CB 0.206 42.281 42.059 0.027 0.000 1.887 181 L HN 0.251 nan 8.230 nan 0.000 0.543 182 L N -0.073 121.166 121.223 0.027 0.000 3.206 182 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 182 L C -1.977 174.880 176.870 -0.021 0.000 0.959 182 L CA -0.126 54.721 54.840 0.012 0.000 1.061 182 L CB 1.322 43.389 42.059 0.013 0.000 1.760 182 L HN 0.193 nan 8.230 nan 0.000 0.495 183 L N 4.906 126.109 121.223 -0.033 0.000 2.362 183 L HA 0.936 5.276 4.340 -0.000 0.000 0.271 183 L C -0.170 176.660 176.870 -0.068 0.000 1.002 183 L CA -0.455 54.357 54.840 -0.046 0.000 0.818 183 L CB 2.002 44.040 42.059 -0.034 0.000 1.298 183 L HN 0.519 nan 8.230 nan 0.000 0.420 184 V N -0.579 119.293 119.914 -0.072 0.000 3.149 184 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 184 V C -0.009 176.046 176.094 -0.065 0.000 1.353 184 V CA -0.992 61.260 62.300 -0.081 0.000 1.040 184 V CB 1.462 33.223 31.823 -0.104 0.000 1.136 184 V HN 0.470 nan 8.190 nan 0.000 0.477 185 K N 0.947 121.309 120.400 -0.064 0.000 3.041 185 K HA 0.350 4.670 4.320 -0.000 0.000 0.243 185 K C 1.339 177.909 176.600 -0.049 0.000 1.167 185 K CA 0.536 56.792 56.287 -0.052 0.000 1.235 185 K CB -0.316 32.157 32.500 -0.045 0.000 1.205 185 K HN 1.315 nan 8.250 nan 0.000 0.448 186 G N 1.649 110.417 108.800 -0.053 0.000 2.771 186 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.239 186 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.239 186 G C 1.099 175.971 174.900 -0.046 0.000 1.087 186 G CA 0.816 45.887 45.100 -0.048 0.000 0.712 186 G HN 0.515 nan 8.290 nan 0.000 0.541 187 A N 0.092 122.885 122.820 -0.044 0.000 2.283 187 A HA 0.384 4.704 4.320 -0.000 0.000 0.203 187 A C 1.326 178.882 177.584 -0.048 0.000 1.297 187 A CA 1.338 53.350 52.037 -0.041 0.000 0.828 187 A CB -0.440 18.538 19.000 -0.037 0.000 0.749 187 A HN 1.547 nan 8.150 nan 0.000 0.511 188 V N 2.405 122.287 119.914 -0.054 0.000 2.470 188 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 188 V C -1.626 174.434 176.094 -0.057 0.000 1.040 188 V CA -2.133 60.132 62.300 -0.060 0.000 1.008 188 V CB 0.937 32.720 31.823 -0.066 0.000 0.990 188 V HN 0.418 nan 8.190 nan 0.000 0.477 189 P HA 0.385 nan 4.420 nan 0.000 0.273 189 P C 0.217 177.479 177.300 -0.064 0.000 1.250 189 P CA 1.024 64.087 63.100 -0.062 0.000 0.793 189 P CB 0.585 32.246 31.700 -0.065 0.000 1.011 190 G N 0.078 108.838 108.800 -0.067 0.000 2.781 190 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.683 190 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.683 190 G C -2.990 171.878 174.900 -0.054 0.000 1.390 190 G CA -0.466 44.596 45.100 -0.063 0.000 0.850 190 G HN 0.658 nan 8.290 nan 0.000 0.557 191 P HA 0.284 nan 4.420 nan 0.000 0.301 191 P C -0.147 177.135 177.300 -0.031 0.000 1.309 191 P CA -0.815 62.263 63.100 -0.037 0.000 0.782 191 P CB 0.913 32.593 31.700 -0.033 0.000 1.282 192 N N -1.362 117.324 118.700 -0.023 0.000 2.525 192 N HA 0.295 5.035 4.740 -0.000 0.000 0.271 192 N C 0.966 176.470 175.510 -0.009 0.000 1.194 192 N CA 0.493 53.533 53.050 -0.016 0.000 0.964 192 N CB -0.057 38.423 38.487 -0.012 0.000 1.126 192 N HN 0.770 nan 8.380 nan 0.000 0.452 193 G N 0.488 109.288 108.800 -0.001 0.000 2.148 193 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 193 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 193 G C 0.366 175.268 174.900 0.004 0.000 0.981 193 G CA 0.009 45.116 45.100 0.012 0.000 0.670 193 G HN 0.814 nan 8.290 nan 0.000 0.528 194 G N -0.570 108.220 108.800 -0.017 0.000 2.395 194 G HA2 0.622 4.582 3.960 -0.000 0.000 0.283 194 G HA3 0.622 4.582 3.960 -0.000 0.000 0.283 194 G C 0.051 174.917 174.900 -0.056 0.000 1.178 194 G CA -0.368 44.713 45.100 -0.032 0.000 0.837 194 G HN 1.021 nan 8.290 nan 0.000 0.518 195 L N 4.396 125.581 121.223 -0.064 0.000 2.433 195 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 195 L C 0.537 177.325 176.870 -0.137 0.000 1.120 195 L CA -0.367 54.401 54.840 -0.121 0.000 0.879 195 L CB 0.191 42.194 42.059 -0.093 0.000 1.232 195 L HN 0.396 nan 8.230 nan 0.000 0.454 196 V N 4.160 123.971 119.914 -0.172 0.000 3.096 196 V HA 0.683 4.803 4.120 -0.000 0.000 0.319 196 V C -0.256 175.730 176.094 -0.179 0.000 1.082 196 V CA -0.805 61.408 62.300 -0.146 0.000 1.022 196 V CB 1.873 33.622 31.823 -0.124 0.000 1.103 196 V HN 0.800 nan 8.190 nan 0.000 0.455 197 I N 1.430 121.921 120.570 -0.132 0.000 2.644 197 I HA 0.735 4.905 4.170 -0.000 0.000 0.291 197 I C -1.421 174.643 176.117 -0.088 0.000 1.180 197 I CA -0.658 60.572 61.300 -0.116 0.000 1.040 197 I CB 2.120 40.064 38.000 -0.094 0.000 1.255 197 I HN 0.584 nan 8.210 nan 0.000 0.422 198 V N 7.020 126.896 119.914 -0.064 0.000 2.630 198 V HA 0.707 4.827 4.120 -0.000 0.000 0.305 198 V C 0.086 176.196 176.094 0.027 0.000 1.046 198 V CA -0.578 61.679 62.300 -0.072 0.000 0.934 198 V CB 1.795 33.521 31.823 -0.162 0.000 1.003 198 V HN 0.820 nan 8.190 nan 0.000 0.451 199 R N 1.217 121.715 120.500 -0.003 0.000 2.781 199 R HA 0.437 4.777 4.340 -0.000 0.000 0.269 199 R C -1.166 175.183 176.300 0.081 0.000 1.025 199 R CA -0.993 55.154 56.100 0.079 0.000 0.914 199 R CB 1.794 32.095 30.300 0.001 0.000 1.236 199 R HN 0.821 nan 8.270 nan 0.000 0.465 200 E N 1.496 121.785 120.200 0.149 0.000 2.338 200 E HA 0.044 4.394 4.350 -0.000 0.000 0.272 200 E C -0.112 176.511 176.600 0.039 0.000 1.029 200 E CA -0.022 56.454 56.400 0.127 0.000 0.872 200 E CB 1.147 30.934 29.700 0.145 0.000 1.015 200 E HN 0.482 nan 8.360 nan 0.000 0.417 201 T N 2.322 116.881 114.554 0.009 0.000 2.914 201 T HA -0.026 4.324 4.350 -0.000 0.000 0.412 201 T C -0.020 174.687 174.700 0.010 0.000 1.085 201 T CA 0.480 62.578 62.100 -0.004 0.000 1.115 201 T CB 0.116 68.976 68.868 -0.013 0.000 1.248 201 T HN 0.535 nan 8.240 nan 0.000 0.513 202 K N -0.078 120.326 120.400 0.006 0.000 3.350 202 K HA 0.236 4.556 4.320 -0.000 0.000 0.167 202 K C 0.500 177.105 176.600 0.009 0.000 1.058 202 K CA -0.270 56.024 56.287 0.011 0.000 0.783 202 K CB 0.532 33.039 32.500 0.010 0.000 0.872 202 K HN 0.525 nan 8.250 nan 0.000 0.561 203 K N -1.140 119.266 120.400 0.010 0.000 2.361 203 K HA 0.284 4.604 4.320 -0.000 0.000 0.196 203 K C 1.134 177.741 176.600 0.012 0.000 1.039 203 K CA 0.952 57.244 56.287 0.008 0.000 1.001 203 K CB 0.584 33.088 32.500 0.007 0.000 0.795 203 K HN 0.127 nan 8.250 nan 0.000 0.495 204 A N -0.101 122.729 122.820 0.016 0.000 1.554 204 A HA 0.727 5.047 4.320 -0.000 0.000 0.198 204 A C -0.086 177.511 177.584 0.022 0.000 1.649 204 A CA 0.271 52.318 52.037 0.018 0.000 1.362 204 A CB 0.242 19.253 19.000 0.018 0.000 1.254 204 A HN 0.460 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