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 2pgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYVSLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.212 177.300 -0.146 0.000 1.155 1 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 P HA -0.002 nan 4.420 nan 0.000 0.234 2 P C -0.426 176.595 177.300 -0.466 0.000 1.167 2 P CA 0.860 63.681 63.100 -0.465 0.000 0.763 2 P CB 0.037 31.290 31.700 -0.744 0.000 0.835 3 Y N -0.871 119.408 120.300 -0.035 0.000 2.429 3 Y HA 0.528 5.077 4.550 -0.001 0.000 0.342 3 Y C 0.639 176.473 175.900 -0.109 0.000 1.004 3 Y CA -0.978 57.029 58.100 -0.155 0.000 1.075 3 Y CB 1.279 39.742 38.460 0.004 0.000 1.214 3 Y HN -0.385 nan 8.280 nan 0.000 0.455 4 T N 2.746 117.213 114.554 -0.144 0.000 2.848 4 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 4 T C -1.035 173.630 174.700 -0.059 0.000 0.995 4 T CA -0.686 61.391 62.100 -0.039 0.000 0.970 4 T CB 1.428 70.246 68.868 -0.083 0.000 0.976 4 T HN 0.300 nan 8.240 nan 0.000 0.441 5 V N 3.433 123.445 119.914 0.164 0.000 2.448 5 V HA 0.517 4.636 4.120 -0.001 0.000 0.295 5 V C -0.358 175.820 176.094 0.141 0.000 1.025 5 V CA -0.759 61.661 62.300 0.200 0.000 0.859 5 V CB 1.782 33.760 31.823 0.259 0.000 0.988 5 V HN 0.740 nan 8.190 nan 0.000 0.431 6 V N 5.938 125.906 119.914 0.091 0.000 2.357 6 V HA 0.626 4.746 4.120 -0.001 0.000 0.284 6 V C -0.809 175.327 176.094 0.070 0.000 1.018 6 V CA -0.503 61.831 62.300 0.057 0.000 0.841 6 V CB 1.040 32.874 31.823 0.019 0.000 0.991 6 V HN 0.804 nan 8.190 nan 0.000 0.437 7 Y N 4.315 124.511 120.300 -0.173 0.000 2.713 7 Y HA 0.623 5.174 4.550 0.001 0.000 0.335 7 Y C -0.734 174.965 175.900 -0.334 0.000 1.222 7 Y CA -1.905 55.994 58.100 -0.334 0.000 1.061 7 Y CB 1.289 39.684 38.460 -0.110 0.000 1.314 7 Y HN 0.494 nan 8.280 nan 0.000 0.453 8 F N 3.891 123.427 119.950 -0.690 0.000 2.586 8 F HA 0.240 4.766 4.527 -0.001 0.000 0.335 8 F C -1.644 173.987 175.800 -0.282 0.000 1.210 8 F CA -1.263 56.426 58.000 -0.518 0.000 1.359 8 F CB -0.115 38.467 39.000 -0.697 0.000 1.142 8 F HN 0.206 nan 8.300 nan 0.000 0.606 9 P HA 0.165 nan 4.420 nan 0.000 0.225 9 P C -1.008 176.322 177.300 0.050 0.000 1.813 9 P CA 0.214 63.350 63.100 0.060 0.000 1.013 9 P CB -0.067 31.660 31.700 0.046 0.000 1.961 10 V N -1.132 118.837 119.914 0.092 0.000 3.188 10 V HA 0.478 4.597 4.120 -0.001 0.000 0.305 10 V C 1.246 177.478 176.094 0.230 0.000 1.232 10 V CA -1.185 61.176 62.300 0.101 0.000 1.043 10 V CB 2.372 34.229 31.823 0.056 0.000 1.068 10 V HN -0.049 nan 8.190 nan 0.000 0.439 11 R N 1.365 121.947 120.500 0.137 0.000 2.056 11 R HA 0.297 4.636 4.340 -0.001 0.000 0.227 11 R C 1.710 178.145 176.300 0.225 0.000 1.149 11 R CA 1.523 57.704 56.100 0.136 0.000 0.937 11 R CB -0.838 29.460 30.300 -0.002 0.000 0.835 11 R HN 1.464 nan 8.270 nan 0.000 0.430 12 G N 1.173 110.099 108.800 0.210 0.000 2.661 12 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.327 12 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.327 12 G C 0.397 175.355 174.900 0.097 0.000 1.320 12 G CA 0.880 46.123 45.100 0.239 0.000 0.997 12 G HN 0.423 nan 8.290 nan 0.000 0.543 13 R N -0.642 119.880 120.500 0.037 0.000 2.328 13 R HA 0.201 4.540 4.340 -0.001 0.000 0.200 13 R C 1.592 177.698 176.300 -0.324 0.000 0.983 13 R CA 0.716 56.734 56.100 -0.136 0.000 1.062 13 R CB -0.385 29.857 30.300 -0.096 0.000 0.956 13 R HN 0.372 nan 8.270 nan 0.000 0.479 14 C N -0.894 118.170 119.300 -0.394 0.000 3.228 14 C HA 0.302 4.762 4.460 -0.001 0.000 0.290 14 C C 2.432 177.338 174.990 -0.139 0.000 1.301 14 C CA -0.235 58.569 59.018 -0.355 0.000 1.703 14 C CB 0.128 27.604 27.740 -0.440 0.000 2.141 14 C HN 0.551 nan 8.230 nan 0.000 0.656 15 A N 1.361 124.166 122.820 -0.025 0.000 1.883 15 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 15 A C 2.345 179.953 177.584 0.040 0.000 1.186 15 A CA 2.297 54.398 52.037 0.107 0.000 0.624 15 A CB -0.849 18.241 19.000 0.149 0.000 0.822 15 A HN 0.566 nan 8.150 nan 0.000 0.444 16 A N -0.006 122.791 122.820 -0.038 0.000 1.930 16 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 16 A C 2.113 179.566 177.584 -0.220 0.000 1.175 16 A CA 1.591 53.585 52.037 -0.071 0.000 0.627 16 A CB -0.756 18.224 19.000 -0.033 0.000 0.815 16 A HN 1.004 nan 8.150 nan 0.000 0.443 17 L N -2.576 118.465 121.223 -0.303 0.000 2.217 17 L HA 0.118 4.458 4.340 -0.001 0.000 0.211 17 L C 2.142 178.641 176.870 -0.619 0.000 1.107 17 L CA 1.547 56.104 54.840 -0.471 0.000 0.783 17 L CB -0.456 41.287 42.059 -0.527 0.000 0.919 17 L HN 0.114 nan 8.230 nan 0.000 0.442 18 R N -0.059 120.131 120.500 -0.516 0.000 2.090 18 R HA 0.103 4.443 4.340 -0.001 0.000 0.228 18 R C 2.267 178.047 176.300 -0.867 0.000 1.110 18 R CA 1.616 57.293 56.100 -0.705 0.000 0.973 18 R CB -0.409 29.804 30.300 -0.144 0.000 0.869 18 R HN 0.395 nan 8.270 nan 0.000 0.440 19 M N 0.423 119.677 119.600 -0.576 0.000 2.108 19 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 19 M C 2.336 178.178 176.300 -0.763 0.000 1.066 19 M CA 1.621 56.588 55.300 -0.555 0.000 1.107 19 M CB -0.394 32.112 32.600 -0.157 0.000 1.356 19 M HN 0.220 nan 8.290 nan 0.000 0.406 20 L N 0.587 121.215 121.223 -0.992 0.000 2.005 20 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 20 L C 2.303 178.699 176.870 -0.790 0.000 1.072 20 L CA 1.364 55.412 54.840 -1.320 0.000 0.744 20 L CB -0.192 41.264 42.059 -1.006 0.000 0.895 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 L N -0.416 120.365 121.223 -0.737 0.000 2.046 21 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 21 L C 2.793 179.482 176.870 -0.302 0.000 1.077 21 L CA 1.220 55.725 54.840 -0.559 0.000 0.747 21 L CB -0.762 40.727 42.059 -0.950 0.000 0.896 21 L HN 0.380 nan 8.230 nan 0.000 0.432 22 A N -0.246 122.320 122.820 -0.423 0.000 1.873 22 A HA -0.283 4.036 4.320 -0.001 0.000 0.215 22 A C 1.968 179.475 177.584 -0.128 0.000 1.186 22 A CA 2.073 54.007 52.037 -0.171 0.000 0.616 22 A CB -0.708 17.944 19.000 -0.579 0.000 0.823 22 A HN 0.412 nan 8.150 nan 0.000 0.442 23 D N -0.829 119.441 120.400 -0.216 0.000 2.149 23 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 23 D C 1.697 177.976 176.300 -0.036 0.000 0.990 23 D CA 1.121 55.080 54.000 -0.068 0.000 0.839 23 D CB 0.005 40.818 40.800 0.022 0.000 0.948 23 D HN 0.338 nan 8.370 nan 0.000 0.460 24 Q N -0.564 119.181 119.800 -0.091 0.000 2.322 24 Q HA 0.195 4.535 4.340 -0.001 0.000 0.203 24 Q C 1.025 177.033 176.000 0.013 0.000 0.923 24 Q CA 0.607 56.392 55.803 -0.030 0.000 0.949 24 Q CB 0.532 29.233 28.738 -0.063 0.000 1.039 24 Q HN 0.373 nan 8.270 nan 0.000 0.496 25 G N 1.771 110.588 108.800 0.029 0.000 2.273 25 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.280 25 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.280 25 G C -0.075 174.887 174.900 0.103 0.000 1.047 25 G CA 0.124 45.264 45.100 0.066 0.000 0.869 25 G HN 0.185 nan 8.290 nan 0.000 0.502 26 Q N -0.049 119.841 119.800 0.149 0.000 2.226 26 Q HA 0.639 4.978 4.340 -0.001 0.000 0.256 26 Q C 0.457 176.673 176.000 0.359 0.000 0.962 26 Q CA -0.002 55.946 55.803 0.242 0.000 0.887 26 Q CB 1.893 30.801 28.738 0.282 0.000 1.282 26 Q HN 0.735 nan 8.270 nan 0.000 0.449 27 S N 0.555 116.444 115.700 0.315 0.000 2.525 27 S HA 0.787 5.257 4.470 -0.001 0.000 0.290 27 S C -0.756 174.110 174.600 0.442 0.000 1.152 27 S CA -0.756 57.609 58.200 0.275 0.000 1.072 27 S CB 0.722 63.973 63.200 0.085 0.000 1.027 27 S HN 0.640 nan 8.310 nan 0.000 0.500 28 W N 1.054 122.423 121.300 0.116 0.000 3.075 28 W HA 0.795 5.456 4.660 0.001 0.000 0.334 28 W C -1.402 175.160 176.519 0.071 0.000 1.243 28 W CA -1.105 56.320 57.345 0.133 0.000 1.170 28 W CB 1.018 30.588 29.460 0.185 0.000 1.452 28 W HN 0.719 nan 8.180 nan 0.000 0.572 29 K N 1.481 121.966 120.400 0.142 0.000 2.221 29 K HA 0.346 4.665 4.320 -0.001 0.000 0.258 29 K C -0.591 176.094 176.600 0.141 0.000 0.944 29 K CA -0.272 56.016 56.287 0.002 0.000 0.823 29 K CB 1.543 34.054 32.500 0.018 0.000 1.113 29 K HN 0.421 nan 8.250 nan 0.000 0.431 30 E N 2.567 122.810 120.200 0.071 0.000 2.249 30 E HA 0.076 4.426 4.350 -0.001 0.000 0.280 30 E C -0.946 175.711 176.600 0.096 0.000 1.016 30 E CA -0.257 56.245 56.400 0.169 0.000 0.830 30 E CB 1.712 31.508 29.700 0.160 0.000 1.081 30 E HN 0.610 nan 8.360 nan 0.000 0.395 31 E N 3.203 123.461 120.200 0.098 0.000 2.183 31 E HA 0.237 4.587 4.350 -0.001 0.000 0.250 31 E C -1.013 175.618 176.600 0.052 0.000 0.901 31 E CA -0.502 55.932 56.400 0.057 0.000 0.741 31 E CB 0.914 30.639 29.700 0.041 0.000 1.182 31 E HN 0.118 nan 8.360 nan 0.000 0.425 32 V N 4.080 124.022 119.914 0.048 0.000 2.614 32 V HA 0.139 4.259 4.120 -0.001 0.000 0.291 32 V C 0.125 176.226 176.094 0.012 0.000 1.049 32 V CA -0.372 61.950 62.300 0.036 0.000 1.038 32 V CB 1.394 33.246 31.823 0.048 0.000 0.980 32 V HN 0.443 nan 8.190 nan 0.000 0.481 33 V N 4.668 124.561 119.914 -0.035 0.000 2.378 33 V HA 0.419 4.538 4.120 -0.001 0.000 0.288 33 V C 0.397 176.536 176.094 0.075 0.000 1.016 33 V CA -0.472 61.813 62.300 -0.024 0.000 0.840 33 V CB 2.020 33.730 31.823 -0.188 0.000 0.994 33 V HN 1.061 nan 8.190 nan 0.000 0.431 34 T N 1.705 116.339 114.554 0.134 0.000 2.902 34 T HA 0.388 4.738 4.350 -0.001 0.000 0.280 34 T C 1.085 175.938 174.700 0.255 0.000 0.992 34 T CA -0.547 61.651 62.100 0.163 0.000 1.015 34 T CB 1.675 70.607 68.868 0.106 0.000 1.044 34 T HN 0.165 nan 8.240 nan 0.000 0.520 35 V N 1.392 121.430 119.914 0.207 0.000 2.913 35 V HA -0.080 4.039 4.120 -0.001 0.000 0.260 35 V C 2.534 178.754 176.094 0.211 0.000 1.098 35 V CA 1.556 63.989 62.300 0.221 0.000 1.121 35 V CB -1.106 30.761 31.823 0.073 0.000 0.714 35 V HN 0.892 nan 8.190 nan 0.000 0.487 36 E N -0.055 120.237 120.200 0.152 0.000 2.028 36 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 36 E C 2.331 179.013 176.600 0.136 0.000 0.984 36 E CA 1.637 58.107 56.400 0.116 0.000 0.800 36 E CB -0.327 29.419 29.700 0.076 0.000 0.758 36 E HN 0.515 nan 8.360 nan 0.000 0.448 37 T N 1.257 115.905 114.554 0.157 0.000 2.684 37 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 37 T C 1.284 176.112 174.700 0.213 0.000 1.036 37 T CA 1.078 63.270 62.100 0.154 0.000 1.148 37 T CB -0.450 68.510 68.868 0.153 0.000 0.863 37 T HN 0.392 nan 8.240 nan 0.000 0.436 38 W N 1.781 123.145 121.300 0.107 0.000 2.317 38 W HA -0.239 4.421 4.660 -0.001 0.000 0.318 38 W C 2.079 178.656 176.519 0.096 0.000 1.227 38 W CA 1.488 58.918 57.345 0.142 0.000 1.269 38 W CB -0.266 29.380 29.460 0.310 0.000 1.155 38 W HN 0.381 nan 8.180 nan 0.000 0.484 39 Q N -0.213 119.682 119.800 0.159 0.000 2.439 39 Q HA -0.218 4.121 4.340 -0.001 0.000 0.211 39 Q C 2.056 178.030 176.000 -0.044 0.000 0.978 39 Q CA 1.158 56.969 55.803 0.014 0.000 0.897 39 Q CB -0.315 28.466 28.738 0.072 0.000 0.956 39 Q HN 0.331 nan 8.270 nan 0.000 0.483 40 E N -0.088 120.096 120.200 -0.027 0.000 2.208 40 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 40 E C 1.258 177.803 176.600 -0.091 0.000 0.988 40 E CA 1.353 57.730 56.400 -0.039 0.000 0.828 40 E CB 0.131 29.826 29.700 -0.008 0.000 0.763 40 E HN 0.408 nan 8.360 nan 0.000 0.478 41 G N 0.455 109.151 108.800 -0.173 0.000 2.232 41 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.226 41 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.226 41 G C 1.154 175.937 174.900 -0.195 0.000 0.996 41 G CA 1.100 46.064 45.100 -0.227 0.000 0.626 41 G HN 0.430 nan 8.290 nan 0.000 0.509 42 S N -0.054 115.574 115.700 -0.121 0.000 2.354 42 S HA -0.060 4.410 4.470 -0.001 0.000 0.219 42 S C 2.390 176.940 174.600 -0.083 0.000 1.035 42 S CA 2.264 60.417 58.200 -0.080 0.000 1.037 42 S CB -0.290 62.889 63.200 -0.035 0.000 0.956 42 S HN 1.153 nan 8.310 nan 0.000 0.428 43 L N 2.156 123.344 121.223 -0.058 0.000 2.012 43 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 43 L C 2.449 179.296 176.870 -0.038 0.000 1.073 43 L CA 2.549 57.397 54.840 0.012 0.000 0.748 43 L CB -0.902 41.240 42.059 0.138 0.000 0.891 43 L HN 0.436 nan 8.230 nan 0.000 0.431 44 K N -0.654 119.552 120.400 -0.324 0.000 2.074 44 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 44 K C 1.906 178.396 176.600 -0.185 0.000 1.048 44 K CA 1.555 57.565 56.287 -0.463 0.000 0.926 44 K CB -0.337 31.522 32.500 -1.069 0.000 0.713 44 K HN 0.459 nan 8.250 nan 0.000 0.444 45 A N 0.509 123.222 122.820 -0.178 0.000 2.121 45 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 45 A C 1.847 179.384 177.584 -0.079 0.000 1.154 45 A CA 1.666 53.634 52.037 -0.115 0.000 0.679 45 A CB -0.379 18.559 19.000 -0.103 0.000 0.795 45 A HN 0.524 nan 8.150 nan 0.000 0.458 46 S N -2.224 113.447 115.700 -0.047 0.000 2.556 46 S HA 0.139 4.609 4.470 -0.001 0.000 0.216 46 S C 0.363 174.955 174.600 -0.013 0.000 0.970 46 S CA -0.250 57.940 58.200 -0.017 0.000 0.912 46 S CB -0.931 62.285 63.200 0.026 0.000 0.790 46 S HN 0.373 nan 8.310 nan 0.000 0.504 47 C N 2.763 122.049 119.300 -0.023 0.000 2.415 47 C HA 0.402 4.862 4.460 -0.001 0.000 0.369 47 C C 1.823 176.571 174.990 -0.403 0.000 1.279 47 C CA -0.818 58.135 59.018 -0.107 0.000 1.886 47 C CB 0.011 27.863 27.740 0.188 0.000 2.468 47 C HN 0.650 nan 8.230 nan 0.000 0.553 48 L N 4.155 124.825 121.223 -0.921 0.000 2.034 48 L HA -0.184 4.156 4.340 -0.001 0.000 0.217 48 L C 1.188 177.602 176.870 -0.759 0.000 1.077 48 L CA 2.401 56.721 54.840 -0.867 0.000 0.769 48 L CB -0.571 40.830 42.059 -1.096 0.000 0.890 48 L HN 0.799 nan 8.230 nan 0.000 0.435 49 Y N -0.647 119.496 120.300 -0.261 0.000 2.636 49 Y HA 0.494 5.043 4.550 -0.001 0.000 0.260 49 Y C 1.590 177.492 175.900 0.002 0.000 1.177 49 Y CA -0.101 57.950 58.100 -0.082 0.000 1.209 49 Y CB 0.040 38.486 38.460 -0.024 0.000 1.166 49 Y HN 0.232 nan 8.280 nan 0.000 0.531 50 G N 0.479 109.324 108.800 0.074 0.000 2.160 50 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 50 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 50 G C -0.018 175.132 174.900 0.417 0.000 1.008 50 G CA 0.190 45.391 45.100 0.168 0.000 0.724 50 G HN 0.404 nan 8.290 nan 0.000 0.514 51 Q N -1.499 118.552 119.800 0.418 0.000 2.544 51 Q HA 0.784 5.124 4.340 -0.001 0.000 0.291 51 Q C -0.353 175.863 176.000 0.360 0.000 1.068 51 Q CA -0.952 55.115 55.803 0.440 0.000 0.785 51 Q CB 2.043 30.964 28.738 0.305 0.000 1.481 51 Q HN 0.240 nan 8.270 nan 0.000 0.430 52 L N 1.359 122.679 121.223 0.162 0.000 2.303 52 L HA 0.629 4.969 4.340 -0.001 0.000 0.266 52 L C -2.161 174.858 176.870 0.248 0.000 1.011 52 L CA -1.996 52.920 54.840 0.127 0.000 0.818 52 L CB 1.572 43.480 42.059 -0.252 0.000 1.326 52 L HN 0.452 nan 8.230 nan 0.000 0.435 53 P HA 0.160 nan 4.420 nan 0.000 0.274 53 P C -1.578 175.764 177.300 0.070 0.000 1.246 53 P CA -0.474 62.668 63.100 0.071 0.000 0.795 53 P CB 1.159 32.765 31.700 -0.157 0.000 1.006 54 K N 0.703 121.106 120.400 0.005 0.000 2.371 54 K HA 0.580 4.900 4.320 -0.001 0.000 0.251 54 K C -1.938 174.628 176.600 -0.057 0.000 0.934 54 K CA -0.696 55.488 56.287 -0.172 0.000 0.798 54 K CB 1.274 33.701 32.500 -0.121 0.000 1.204 54 K HN 0.374 nan 8.250 nan 0.000 0.427 55 F N 2.167 121.940 119.950 -0.295 0.000 2.591 55 F HA 0.381 4.908 4.527 0.001 0.000 0.309 55 F C -1.586 174.125 175.800 -0.147 0.000 1.098 55 F CA -0.345 57.549 58.000 -0.177 0.000 0.937 55 F CB 2.266 41.151 39.000 -0.191 0.000 1.250 55 F HN 0.545 nan 8.300 nan 0.000 0.447 56 Q N 3.732 123.128 119.800 -0.673 0.000 2.337 56 Q HA 0.320 4.660 4.340 -0.001 0.000 0.270 56 Q C -1.909 173.777 176.000 -0.522 0.000 1.043 56 Q CA -0.956 54.595 55.803 -0.420 0.000 0.794 56 Q CB 2.507 31.101 28.738 -0.240 0.000 1.281 56 Q HN 0.482 nan 8.270 nan 0.000 0.446 57 D N 1.944 122.219 120.400 -0.209 0.000 2.404 57 D HA 0.368 5.008 4.640 -0.001 0.000 0.267 57 D C 0.631 176.916 176.300 -0.024 0.000 1.194 57 D CA 0.647 54.653 54.000 0.011 0.000 0.910 57 D CB 0.567 41.557 40.800 0.316 0.000 1.090 57 D HN 0.735 nan 8.370 nan 0.000 0.511 58 G N 4.166 112.913 108.800 -0.089 0.000 2.591 58 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.298 58 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.298 58 G C 0.514 175.382 174.900 -0.054 0.000 1.195 58 G CA 0.292 45.351 45.100 -0.068 0.000 0.989 58 G HN 0.514 nan 8.290 nan 0.000 0.551 59 D N 0.804 121.186 120.400 -0.031 0.000 2.370 59 D HA 0.285 4.924 4.640 -0.001 0.000 0.230 59 D C 0.415 176.700 176.300 -0.024 0.000 1.143 59 D CA 0.088 54.072 54.000 -0.027 0.000 0.834 59 D CB 0.269 41.059 40.800 -0.016 0.000 0.944 59 D HN 0.264 nan 8.370 nan 0.000 0.504 60 L N 0.896 122.101 121.223 -0.031 0.000 2.272 60 L HA 0.338 4.678 4.340 -0.001 0.000 0.289 60 L C -0.460 176.371 176.870 -0.064 0.000 1.032 60 L CA -0.037 54.780 54.840 -0.038 0.000 0.810 60 L CB 1.741 43.775 42.059 -0.041 0.000 1.205 60 L HN -0.302 nan 8.230 nan 0.000 0.422 61 T N 6.669 121.189 114.554 -0.056 0.000 2.770 61 T HA 0.647 4.996 4.350 -0.001 0.000 0.283 61 T C -0.340 174.297 174.700 -0.104 0.000 0.988 61 T CA -0.285 61.758 62.100 -0.095 0.000 0.957 61 T CB 0.713 69.545 68.868 -0.059 0.000 0.930 61 T HN 0.457 nan 8.240 nan 0.000 0.443 62 L N 2.938 124.058 121.223 -0.173 0.000 2.341 62 L HA 0.692 5.032 4.340 -0.001 0.000 0.267 62 L C -1.129 175.521 176.870 -0.368 0.000 1.009 62 L CA -1.189 53.568 54.840 -0.137 0.000 0.819 62 L CB 1.684 43.710 42.059 -0.055 0.000 1.323 62 L HN 0.588 nan 8.230 nan 0.000 0.425 63 Y N -0.344 120.008 120.300 0.087 0.000 2.630 63 Y HA 0.532 5.081 4.550 -0.001 0.000 0.337 63 Y C -0.665 175.284 175.900 0.081 0.000 1.051 63 Y CA -0.795 57.374 58.100 0.115 0.000 1.121 63 Y CB 1.435 40.015 38.460 0.201 0.000 1.299 63 Y HN 0.427 nan 8.280 nan 0.000 0.498 64 Q N 0.040 119.968 119.800 0.213 0.000 2.344 64 Q HA -0.130 4.210 4.340 -0.001 0.000 0.269 64 Q C 0.859 176.835 176.000 -0.041 0.000 1.142 64 Q CA 0.559 56.403 55.803 0.069 0.000 0.604 64 Q CB -1.070 27.704 28.738 0.059 0.000 0.724 64 Q HN 0.994 nan 8.270 nan 0.000 0.319 65 S N 1.179 116.835 115.700 -0.074 0.000 2.374 65 S HA -0.211 4.259 4.470 -0.001 0.000 0.227 65 S C 1.205 175.697 174.600 -0.180 0.000 1.037 65 S CA 1.554 59.660 58.200 -0.156 0.000 1.024 65 S CB 0.016 63.130 63.200 -0.144 0.000 0.861 65 S HN 0.627 nan 8.310 nan 0.000 0.456 66 N N 1.276 119.900 118.700 -0.126 0.000 2.309 66 N HA -0.014 4.725 4.740 -0.001 0.000 0.182 66 N C 1.707 177.100 175.510 -0.196 0.000 1.018 66 N CA 1.543 54.506 53.050 -0.145 0.000 0.876 66 N CB -0.913 37.535 38.487 -0.066 0.000 0.972 66 N HN 0.533 nan 8.380 nan 0.000 0.434 67 T N 1.639 116.111 114.554 -0.138 0.000 2.746 67 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 67 T C 2.113 176.698 174.700 -0.192 0.000 1.039 67 T CA 0.669 62.696 62.100 -0.121 0.000 1.142 67 T CB -0.065 68.780 68.868 -0.038 0.000 0.866 67 T HN 0.159 nan 8.240 nan 0.000 0.444 68 I N 0.698 121.107 120.570 -0.270 0.000 2.252 68 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 68 I C 2.264 178.082 176.117 -0.498 0.000 1.102 68 I CA 1.066 62.098 61.300 -0.446 0.000 1.385 68 I CB -0.426 37.190 38.000 -0.639 0.000 1.064 68 I HN 0.178 nan 8.210 nan 0.000 0.414 69 L N 0.163 121.092 121.223 -0.489 0.000 2.042 69 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 69 L C 2.818 179.144 176.870 -0.906 0.000 1.076 69 L CA 1.568 56.053 54.840 -0.592 0.000 0.749 69 L CB -0.590 41.174 42.059 -0.491 0.000 0.893 69 L HN 0.203 nan 8.230 nan 0.000 0.432 70 R N -1.250 118.721 120.500 -0.883 0.000 2.081 70 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 70 R C 2.319 178.430 176.300 -0.315 0.000 1.131 70 R CA 1.552 57.167 56.100 -0.809 0.000 0.960 70 R CB -0.509 29.594 30.300 -0.329 0.000 0.856 70 R HN 0.380 nan 8.270 nan 0.000 0.436 71 H N 0.529 119.424 119.070 -0.292 0.000 2.321 71 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 71 H C 1.670 176.915 175.328 -0.138 0.000 1.087 71 H CA 1.420 57.379 56.048 -0.148 0.000 1.319 71 H CB 0.019 29.697 29.762 -0.140 0.000 1.379 71 H HN -0.019 nan 8.280 nan 0.000 0.501 72 L N 0.070 121.093 121.223 -0.332 0.000 2.093 72 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 72 L C 2.732 179.477 176.870 -0.209 0.000 1.085 72 L CA 1.733 56.376 54.840 -0.329 0.000 0.755 72 L CB -1.464 40.350 42.059 -0.409 0.000 0.904 72 L HN 0.552 nan 8.230 nan 0.000 0.435 73 G N -1.123 107.554 108.800 -0.205 0.000 2.421 73 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 73 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 73 G C 1.913 176.913 174.900 0.167 0.000 1.171 73 G CA 0.704 45.829 45.100 0.043 0.000 0.775 73 G HN 0.274 nan 8.290 nan 0.000 0.543 74 R N 0.131 120.745 120.500 0.190 0.000 2.073 74 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 74 R C 2.967 179.267 176.300 -0.000 0.000 1.134 74 R CA 2.103 58.287 56.100 0.141 0.000 0.952 74 R CB -0.460 29.888 30.300 0.080 0.000 0.850 74 R HN 0.513 nan 8.270 nan 0.000 0.433 75 T N -1.514 112.967 114.554 -0.122 0.000 2.942 75 T HA 0.005 4.355 4.350 -0.001 0.000 0.265 75 T C 1.682 176.359 174.700 -0.038 0.000 1.062 75 T CA 0.695 62.729 62.100 -0.110 0.000 1.139 75 T CB -0.001 68.745 68.868 -0.202 0.000 0.883 75 T HN 0.187 nan 8.240 nan 0.000 0.468 76 L N 0.739 121.943 121.223 -0.032 0.000 2.628 76 L HA 0.437 4.777 4.340 -0.001 0.000 0.229 76 L C 1.641 178.522 176.870 0.018 0.000 1.137 76 L CA 0.144 54.984 54.840 -0.000 0.000 0.909 76 L CB -0.330 41.720 42.059 -0.016 0.000 1.137 76 L HN 0.562 nan 8.230 nan 0.000 0.470 77 G N 1.225 110.047 108.800 0.037 0.000 2.182 77 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 77 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 77 G C 0.223 175.159 174.900 0.061 0.000 1.042 77 G CA -0.073 45.058 45.100 0.051 0.000 0.775 77 G HN 0.335 nan 8.290 nan 0.000 0.501 78 L N -0.822 120.459 121.223 0.097 0.000 3.108 78 L HA 0.415 4.755 4.340 -0.001 0.000 0.251 78 L C 0.506 177.459 176.870 0.139 0.000 1.315 78 L CA -0.524 54.362 54.840 0.076 0.000 1.048 78 L CB 0.223 42.338 42.059 0.092 0.000 1.432 78 L HN 0.188 nan 8.230 nan 0.000 0.543 79 Y N 1.070 121.403 120.300 0.054 0.000 2.698 79 Y HA 0.514 5.065 4.550 0.000 0.000 0.261 79 Y C 0.932 176.832 175.900 0.000 0.000 1.104 79 Y CA -0.490 57.657 58.100 0.079 0.000 1.145 79 Y CB 0.742 39.291 38.460 0.149 0.000 1.191 79 Y HN 0.317 nan 8.280 nan 0.000 0.564 80 G N 1.137 110.010 108.800 0.122 0.000 2.730 80 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.686 80 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.686 80 G C 0.515 175.448 174.900 0.054 0.000 1.343 80 G CA -0.220 44.921 45.100 0.069 0.000 0.826 80 G HN 0.426 nan 8.290 nan 0.000 0.582 81 K N -0.410 120.009 120.400 0.031 0.000 2.361 81 K HA 0.341 4.660 4.320 -0.001 0.000 0.196 81 K C 0.623 177.231 176.600 0.014 0.000 1.039 81 K CA 1.475 57.775 56.287 0.022 0.000 1.001 81 K CB 0.212 32.722 32.500 0.018 0.000 0.795 81 K HN 0.882 nan 8.250 nan 0.000 0.495 82 D N -1.145 119.263 120.400 0.014 0.000 2.838 82 D HA 0.001 4.640 4.640 -0.001 0.000 0.334 82 D C 0.327 176.623 176.300 -0.007 0.000 1.315 82 D CA -0.799 53.200 54.000 -0.001 0.000 0.917 82 D CB 0.405 41.206 40.800 0.001 0.000 1.435 82 D HN -0.125 nan 8.370 nan 0.000 0.517 83 Q N -0.846 118.945 119.800 -0.016 0.000 2.124 83 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 83 Q C 1.818 177.816 176.000 -0.002 0.000 0.977 83 Q CA 1.599 57.389 55.803 -0.021 0.000 0.850 83 Q CB -0.049 28.674 28.738 -0.024 0.000 0.901 83 Q HN 0.436 nan 8.270 nan 0.000 0.429 84 Q N 0.533 120.335 119.800 0.003 0.000 2.050 84 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 84 Q C 1.867 177.879 176.000 0.020 0.000 0.980 84 Q CA 1.177 56.986 55.803 0.010 0.000 0.840 84 Q CB -0.144 28.598 28.738 0.007 0.000 0.898 84 Q HN 0.495 nan 8.270 nan 0.000 0.424 85 E N 0.815 121.029 120.200 0.023 0.000 2.153 85 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 85 E C 2.012 178.651 176.600 0.065 0.000 0.988 85 E CA 0.804 57.223 56.400 0.032 0.000 0.811 85 E CB -0.092 29.626 29.700 0.030 0.000 0.746 85 E HN 0.331 nan 8.360 nan 0.000 0.466 86 A N 1.674 124.545 122.820 0.086 0.000 1.902 86 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 86 A C 2.422 180.123 177.584 0.194 0.000 1.181 86 A CA 1.674 53.827 52.037 0.194 0.000 0.623 86 A CB -0.541 18.463 19.000 0.008 0.000 0.818 86 A HN 0.289 nan 8.150 nan 0.000 0.443 87 A N -0.337 122.539 122.820 0.093 0.000 1.933 87 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 87 A C 2.148 179.773 177.584 0.068 0.000 1.175 87 A CA 1.541 53.626 52.037 0.081 0.000 0.628 87 A CB -0.539 18.485 19.000 0.041 0.000 0.814 87 A HN 0.483 nan 8.150 nan 0.000 0.444 88 L N -0.883 120.366 121.223 0.043 0.000 2.131 88 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 88 L C 2.454 179.321 176.870 -0.005 0.000 1.087 88 L CA 0.641 55.490 54.840 0.014 0.000 0.767 88 L CB -0.563 41.496 42.059 0.001 0.000 0.917 88 L HN 0.199 nan 8.230 nan 0.000 0.441 89 V N -0.004 119.899 119.914 -0.018 0.000 2.332 89 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 89 V C 2.174 178.193 176.094 -0.124 0.000 1.055 89 V CA 1.952 64.157 62.300 -0.158 0.000 1.038 89 V CB -0.503 31.168 31.823 -0.254 0.000 0.651 89 V HN 0.441 nan 8.190 nan 0.000 0.450 90 D N -0.732 119.705 120.400 0.062 0.000 2.117 90 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 90 D C 2.074 178.421 176.300 0.078 0.000 0.987 90 D CA 1.538 55.618 54.000 0.132 0.000 0.829 90 D CB -0.242 40.676 40.800 0.198 0.000 0.961 90 D HN 0.385 nan 8.370 nan 0.000 0.460 91 M N 0.256 119.887 119.600 0.051 0.000 2.213 91 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 91 M C 1.852 178.180 176.300 0.047 0.000 1.062 91 M CA 1.028 56.350 55.300 0.038 0.000 1.105 91 M CB 0.182 32.791 32.600 0.015 0.000 1.385 91 M HN -0.139 nan 8.290 nan 0.000 0.417 92 V N 0.710 120.649 119.914 0.042 0.000 2.270 92 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 92 V C 1.981 178.149 176.094 0.124 0.000 1.043 92 V CA 2.191 64.557 62.300 0.110 0.000 1.014 92 V CB -1.046 30.803 31.823 0.043 0.000 0.645 92 V HN 0.549 nan 8.190 nan 0.000 0.447 93 N N 0.493 119.216 118.700 0.039 0.000 2.069 93 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 93 N C 1.493 177.062 175.510 0.099 0.000 1.031 93 N CA 1.794 54.884 53.050 0.067 0.000 0.852 93 N CB -0.243 38.332 38.487 0.147 0.000 1.018 93 N HN 0.428 nan 8.380 nan 0.000 0.423 94 D N -0.997 119.462 120.400 0.098 0.000 2.144 94 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 94 D C 1.816 178.178 176.300 0.104 0.000 0.984 94 D CA 1.265 55.318 54.000 0.088 0.000 0.834 94 D CB -0.776 40.066 40.800 0.071 0.000 0.955 94 D HN 0.464 nan 8.370 nan 0.000 0.465 95 G N 0.478 109.364 108.800 0.143 0.000 2.408 95 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 95 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 95 G C 1.852 176.939 174.900 0.312 0.000 1.150 95 G CA 0.467 45.691 45.100 0.206 0.000 0.776 95 G HN 0.229 nan 8.290 nan 0.000 0.542 96 V N 0.858 120.916 119.914 0.239 0.000 2.343 96 V HA -0.144 3.976 4.120 -0.001 0.000 0.247 96 V C 2.665 178.808 176.094 0.083 0.000 1.051 96 V CA 2.246 64.586 62.300 0.067 0.000 1.036 96 V CB -0.172 31.614 31.823 -0.062 0.000 0.654 96 V HN 0.488 nan 8.190 nan 0.000 0.451 97 E N 0.538 120.789 120.200 0.086 0.000 2.110 97 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 97 E C 1.775 178.433 176.600 0.096 0.000 0.988 97 E CA 1.534 57.980 56.400 0.077 0.000 0.804 97 E CB -0.337 29.400 29.700 0.061 0.000 0.745 97 E HN 0.566 nan 8.360 nan 0.000 0.458 98 D N 0.114 120.577 120.400 0.105 0.000 2.117 98 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 98 D C 1.980 178.361 176.300 0.136 0.000 0.987 98 D CA 0.863 54.925 54.000 0.105 0.000 0.829 98 D CB -0.247 40.606 40.800 0.087 0.000 0.961 98 D HN 0.251 nan 8.370 nan 0.000 0.460 99 L N 0.477 121.795 121.223 0.160 0.000 2.109 99 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 99 L C 2.550 179.585 176.870 0.275 0.000 1.086 99 L CA 0.778 55.738 54.840 0.200 0.000 0.760 99 L CB -0.034 42.131 42.059 0.176 0.000 0.910 99 L HN -0.045 nan 8.230 nan 0.000 0.437 100 R N -0.755 119.872 120.500 0.212 0.000 2.091 100 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 100 R C 2.360 178.814 176.300 0.257 0.000 1.136 100 R CA 2.061 58.292 56.100 0.218 0.000 0.959 100 R CB -0.451 29.915 30.300 0.110 0.000 0.856 100 R HN 0.453 nan 8.270 nan 0.000 0.437 101 C N 0.825 120.241 119.300 0.193 0.000 2.429 101 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 101 C C 2.393 177.508 174.990 0.210 0.000 1.262 101 C CA 0.904 60.026 59.018 0.173 0.000 1.733 101 C CB -0.648 27.164 27.740 0.121 0.000 2.010 101 C HN 0.525 nan 8.230 nan 0.000 0.483 102 K N -0.324 120.228 120.400 0.254 0.000 2.057 102 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 102 K C 1.958 178.773 176.600 0.360 0.000 1.049 102 K CA 1.666 58.138 56.287 0.307 0.000 0.931 102 K CB -0.448 32.267 32.500 0.359 0.000 0.714 102 K HN 0.636 nan 8.250 nan 0.000 0.440 103 Y N 1.784 122.262 120.300 0.296 0.000 2.097 103 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 103 Y C 2.068 177.996 175.900 0.047 0.000 1.152 103 Y CA 1.351 59.533 58.100 0.136 0.000 1.136 103 Y CB -0.386 38.182 38.460 0.181 0.000 0.975 103 Y HN -0.247 nan 8.280 nan 0.000 0.498 104 V N -0.390 119.701 119.914 0.295 0.000 2.392 104 V HA -0.310 3.810 4.120 -0.001 0.000 0.249 104 V C 2.662 178.860 176.094 0.173 0.000 1.059 104 V CA 2.186 64.641 62.300 0.257 0.000 1.051 104 V CB -1.006 30.980 31.823 0.271 0.000 0.658 104 V HN 0.596 nan 8.190 nan 0.000 0.455 105 S N -0.610 115.163 115.700 0.122 0.000 2.428 105 S HA -0.124 4.345 4.470 -0.001 0.000 0.230 105 S C 1.884 176.500 174.600 0.026 0.000 1.014 105 S CA 1.385 59.644 58.200 0.098 0.000 0.957 105 S CB -0.209 63.053 63.200 0.104 0.000 0.784 105 S HN 0.420 nan 8.310 nan 0.000 0.499 106 L N 1.705 122.872 121.223 -0.095 0.000 2.027 106 L HA 0.074 4.414 4.340 -0.001 0.000 0.206 106 L C 2.025 178.808 176.870 -0.145 0.000 1.074 106 L CA 1.631 56.353 54.840 -0.197 0.000 0.745 106 L CB -0.661 41.072 42.059 -0.542 0.000 0.898 106 L HN 0.278 nan 8.230 nan 0.000 0.433 107 I N -1.044 119.372 120.570 -0.255 0.000 2.226 107 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 107 I C 2.254 178.148 176.117 -0.372 0.000 1.100 107 I CA 1.667 62.774 61.300 -0.321 0.000 1.374 107 I CB -1.415 36.309 38.000 -0.461 0.000 1.057 107 I HN 0.298 nan 8.210 nan 0.000 0.413 108 Y N 0.557 120.802 120.300 -0.092 0.000 2.500 108 Y HA -0.037 4.512 4.550 -0.001 0.000 0.270 108 Y C 2.193 178.074 175.900 -0.033 0.000 1.134 108 Y CA 1.121 59.184 58.100 -0.061 0.000 1.293 108 Y CB 0.114 38.548 38.460 -0.043 0.000 1.063 108 Y HN 0.305 nan 8.280 nan 0.000 0.534 109 T N -5.146 109.455 114.554 0.079 0.000 3.080 109 T HA 0.199 4.549 4.350 -0.001 0.000 0.280 109 T C 0.372 175.093 174.700 0.035 0.000 0.926 109 T CA -0.009 62.128 62.100 0.061 0.000 0.883 109 T CB -0.005 68.906 68.868 0.071 0.000 1.194 109 T HN 0.032 nan 8.240 nan 0.000 0.541 110 N N 0.069 118.783 118.700 0.024 0.000 2.550 110 N HA 0.206 4.945 4.740 -0.001 0.000 0.277 110 N C -0.327 175.178 175.510 -0.007 0.000 1.595 110 N CA -0.433 52.624 53.050 0.012 0.000 0.888 110 N CB 0.094 38.587 38.487 0.010 0.000 1.424 110 N HN 0.247 nan 8.380 nan 0.000 0.501 111 Y N 1.407 121.638 120.300 -0.115 0.000 2.070 111 Y HA -0.067 4.483 4.550 -0.001 0.000 0.279 111 Y C 1.655 177.498 175.900 -0.095 0.000 1.134 111 Y CA 2.083 60.097 58.100 -0.144 0.000 1.113 111 Y CB 0.249 38.604 38.460 -0.175 0.000 0.981 111 Y HN 0.145 nan 8.280 nan 0.000 0.487 112 E N -0.273 119.947 120.200 0.033 0.000 2.268 112 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 112 E C 1.914 178.468 176.600 -0.077 0.000 0.995 112 E CA 1.039 57.415 56.400 -0.041 0.000 0.836 112 E CB -0.230 29.495 29.700 0.041 0.000 0.763 112 E HN 0.533 nan 8.360 nan 0.000 0.491 113 A N -0.285 122.501 122.820 -0.056 0.000 1.973 113 A HA 0.244 4.564 4.320 -0.001 0.000 0.210 113 A C 2.063 179.615 177.584 -0.053 0.000 1.200 113 A CA 0.804 52.816 52.037 -0.042 0.000 0.707 113 A CB -0.073 18.918 19.000 -0.015 0.000 0.862 113 A HN 0.264 nan 8.150 nan 0.000 0.461 114 G N -0.754 108.004 108.800 -0.070 0.000 3.434 114 G HA2 0.145 4.104 3.960 -0.001 0.000 0.258 114 G HA3 0.145 4.104 3.960 -0.001 0.000 0.258 114 G C 1.078 175.936 174.900 -0.070 0.000 1.128 114 G CA 0.460 45.534 45.100 -0.044 0.000 0.792 114 G HN 0.426 nan 8.290 nan 0.000 0.539 115 K N 0.356 120.648 120.400 -0.181 0.000 2.186 115 K HA -0.022 4.297 4.320 -0.001 0.000 0.202 115 K C 1.377 177.950 176.600 -0.044 0.000 1.052 115 K CA 0.822 56.982 56.287 -0.213 0.000 0.965 115 K CB 0.142 32.356 32.500 -0.477 0.000 0.746 115 K HN 0.052 nan 8.250 nan 0.000 0.457 116 D N 1.345 121.721 120.400 -0.040 0.000 2.103 116 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 116 D C 1.446 177.771 176.300 0.041 0.000 0.978 116 D CA 1.027 55.028 54.000 0.002 0.000 0.829 116 D CB -0.167 40.626 40.800 -0.012 0.000 0.981 116 D HN 0.191 nan 8.370 nan 0.000 0.464 117 D N -0.237 120.188 120.400 0.042 0.000 2.144 117 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 117 D C 1.905 178.255 176.300 0.083 0.000 0.984 117 D CA 0.583 54.614 54.000 0.051 0.000 0.834 117 D CB -0.406 40.419 40.800 0.043 0.000 0.955 117 D HN 0.285 nan 8.370 nan 0.000 0.465 118 Y N 1.324 121.622 120.300 -0.003 0.000 2.181 118 Y HA -0.224 4.326 4.550 -0.001 0.000 0.288 118 Y C 2.187 178.117 175.900 0.051 0.000 1.146 118 Y CA 1.202 59.317 58.100 0.025 0.000 1.164 118 Y CB -0.163 38.305 38.460 0.014 0.000 0.982 118 Y HN -0.197 nan 8.280 nan 0.000 0.515 119 V N 0.848 120.892 119.914 0.217 0.000 2.548 119 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 119 V C 2.331 178.464 176.094 0.066 0.000 1.055 119 V CA 2.119 64.516 62.300 0.162 0.000 1.065 119 V CB -0.628 31.284 31.823 0.148 0.000 0.681 119 V HN 0.358 nan 8.190 nan 0.000 0.462 120 K N 0.886 121.311 120.400 0.042 0.000 2.148 120 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 120 K C 1.943 178.541 176.600 -0.004 0.000 1.050 120 K CA 1.479 57.779 56.287 0.021 0.000 0.942 120 K CB -0.196 32.315 32.500 0.019 0.000 0.724 120 K HN 0.426 nan 8.250 nan 0.000 0.446 121 A N 1.149 123.942 122.820 -0.045 0.000 2.178 121 A HA 0.065 4.385 4.320 -0.001 0.000 0.211 121 A C 1.900 179.415 177.584 -0.115 0.000 1.157 121 A CA 0.079 52.067 52.037 -0.082 0.000 0.780 121 A CB -0.278 18.647 19.000 -0.126 0.000 0.828 121 A HN 0.356 nan 8.150 nan 0.000 0.476 122 L N 0.221 121.374 121.223 -0.118 0.000 2.012 122 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 122 L C -0.612 176.245 176.870 -0.021 0.000 1.073 122 L CA 1.797 56.571 54.840 -0.109 0.000 0.748 122 L CB -1.038 41.003 42.059 -0.029 0.000 0.891 122 L HN 0.242 nan 8.230 nan 0.000 0.431 123 P HA -0.155 nan 4.420 nan 0.000 0.216 123 P C 1.447 178.839 177.300 0.152 0.000 1.150 123 P CA 1.799 65.037 63.100 0.230 0.000 0.843 123 P CB -0.316 31.511 31.700 0.213 0.000 0.787 124 G N -0.335 108.494 108.800 0.047 0.000 2.422 124 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 124 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 124 G C 1.507 176.376 174.900 -0.051 0.000 1.140 124 G CA 0.418 45.520 45.100 0.005 0.000 0.775 124 G HN 0.249 nan 8.290 nan 0.000 0.545 125 Q N -0.203 119.551 119.800 -0.077 0.000 2.331 125 Q HA 0.200 4.540 4.340 -0.001 0.000 0.203 125 Q C 2.484 178.426 176.000 -0.096 0.000 0.944 125 Q CA 0.374 56.121 55.803 -0.093 0.000 0.892 125 Q CB 0.065 28.742 28.738 -0.102 0.000 0.983 125 Q HN 0.491 nan 8.270 nan 0.000 0.482 126 L N 0.203 121.330 121.223 -0.160 0.000 2.416 126 L HA 0.008 4.347 4.340 -0.001 0.000 0.216 126 L C 2.219 178.833 176.870 -0.426 0.000 1.098 126 L CA 0.125 54.796 54.840 -0.281 0.000 0.840 126 L CB -0.165 41.541 42.059 -0.588 0.000 0.981 126 L HN -0.000 nan 8.230 nan 0.000 0.462 127 K N 1.384 121.613 120.400 -0.285 0.000 2.059 127 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 127 K C -0.594 175.896 176.600 -0.183 0.000 1.050 127 K CA 1.979 58.195 56.287 -0.119 0.000 0.927 127 K CB -1.411 31.115 32.500 0.044 0.000 0.714 127 K HN 0.091 nan 8.250 nan 0.000 0.447 128 P HA -0.141 nan 4.420 nan 0.000 0.216 128 P C 0.965 177.978 177.300 -0.478 0.000 1.153 128 P CA 1.411 64.247 63.100 -0.440 0.000 0.858 128 P CB -0.098 31.194 31.700 -0.680 0.000 0.789 129 F N -0.797 119.040 119.950 -0.188 0.000 2.367 129 F HA -0.038 4.487 4.527 -0.003 0.000 0.298 129 F C 2.405 178.076 175.800 -0.215 0.000 1.094 129 F CA 0.871 58.744 58.000 -0.211 0.000 1.409 129 F CB -1.082 37.772 39.000 -0.242 0.000 1.064 129 F HN -0.066 nan 8.300 nan 0.000 0.528 130 E N 0.433 120.589 120.200 -0.074 0.000 2.072 130 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 130 E C 2.031 178.620 176.600 -0.020 0.000 0.985 130 E CA 2.013 58.399 56.400 -0.023 0.000 0.801 130 E CB -0.490 29.264 29.700 0.089 0.000 0.750 130 E HN 0.220 nan 8.360 nan 0.000 0.452 131 T N 0.886 115.410 114.554 -0.050 0.000 2.708 131 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 131 T C 1.850 176.511 174.700 -0.065 0.000 1.037 131 T CA 1.358 63.426 62.100 -0.053 0.000 1.146 131 T CB -0.303 68.519 68.868 -0.076 0.000 0.865 131 T HN 0.114 nan 8.240 nan 0.000 0.435 132 L N 0.290 121.460 121.223 -0.089 0.000 2.042 132 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 132 L C 2.463 179.292 176.870 -0.068 0.000 1.076 132 L CA 0.744 55.540 54.840 -0.074 0.000 0.749 132 L CB -0.589 41.431 42.059 -0.064 0.000 0.893 132 L HN 0.198 nan 8.230 nan 0.000 0.432 133 L N 0.056 121.226 121.223 -0.089 0.000 1.989 133 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 133 L C 2.979 179.814 176.870 -0.058 0.000 1.071 133 L CA 2.310 57.089 54.840 -0.102 0.000 0.749 133 L CB -1.201 40.779 42.059 -0.131 0.000 0.890 133 L HN 0.459 nan 8.230 nan 0.000 0.431 134 S N -1.099 114.577 115.700 -0.040 0.000 2.420 134 S HA -0.272 4.198 4.470 -0.001 0.000 0.237 134 S C 1.687 176.271 174.600 -0.026 0.000 1.023 134 S CA 1.385 59.571 58.200 -0.024 0.000 0.991 134 S CB -0.543 62.650 63.200 -0.012 0.000 0.792 134 S HN 0.660 nan 8.310 nan 0.000 0.488 135 Q N 0.680 120.461 119.800 -0.032 0.000 2.432 135 Q HA 0.192 4.531 4.340 -0.001 0.000 0.205 135 Q C 0.150 176.136 176.000 -0.024 0.000 0.945 135 Q CA 0.349 56.136 55.803 -0.027 0.000 0.924 135 Q CB -0.225 28.495 28.738 -0.031 0.000 1.016 135 Q HN 0.540 nan 8.270 nan 0.000 0.503 136 N N 1.259 119.942 118.700 -0.028 0.000 2.546 136 N HA 0.045 4.785 4.740 -0.001 0.000 0.238 136 N C -1.070 174.426 175.510 -0.022 0.000 0.984 136 N CA -0.083 52.956 53.050 -0.020 0.000 0.935 136 N CB 0.430 38.907 38.487 -0.016 0.000 1.122 136 N HN -0.001 nan 8.380 nan 0.000 0.510 137 Q N 2.363 122.153 119.800 -0.017 0.000 2.395 137 Q HA -0.222 4.118 4.340 -0.001 0.000 0.326 137 Q C 0.772 176.757 176.000 -0.025 0.000 1.302 137 Q CA 0.854 56.645 55.803 -0.020 0.000 0.949 137 Q CB -1.849 26.876 28.738 -0.021 0.000 1.204 137 Q HN 0.962 nan 8.270 nan 0.000 0.444 138 G N -1.239 107.548 108.800 -0.023 0.000 2.258 138 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.274 138 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.274 138 G C 0.733 175.617 174.900 -0.026 0.000 1.021 138 G CA 0.650 45.737 45.100 -0.022 0.000 0.798 138 G HN 1.692 nan 8.290 nan 0.000 0.507 139 G N -1.347 107.431 108.800 -0.036 0.000 2.198 139 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.257 139 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.257 139 G C 0.727 175.603 174.900 -0.040 0.000 1.042 139 G CA 1.318 46.392 45.100 -0.044 0.000 0.791 139 G HN 0.928 nan 8.290 nan 0.000 0.502 140 K N -0.801 119.562 120.400 -0.061 0.000 2.354 140 K HA 0.185 4.505 4.320 -0.001 0.000 0.194 140 K C 2.189 178.687 176.600 -0.170 0.000 1.045 140 K CA 1.201 57.438 56.287 -0.084 0.000 1.026 140 K CB 0.342 32.800 32.500 -0.070 0.000 0.866 140 K HN 0.597 nan 8.250 nan 0.000 0.530 141 T N -1.905 112.521 114.554 -0.213 0.000 1.944 141 T HA 0.336 4.686 4.350 -0.001 0.000 0.177 141 T C 0.208 174.533 174.700 -0.625 0.000 0.694 141 T CA -0.431 61.370 62.100 -0.499 0.000 1.337 141 T CB -0.082 68.604 68.868 -0.303 0.000 3.196 141 T HN -0.186 nan 8.240 nan 0.000 0.405 142 F N -0.624 119.359 119.950 0.054 0.000 2.585 142 F HA 0.650 5.175 4.527 -0.004 0.000 0.350 142 F C 1.390 177.199 175.800 0.014 0.000 1.074 142 F CA -1.626 56.431 58.000 0.096 0.000 1.032 142 F CB 0.526 39.529 39.000 0.005 0.000 1.330 142 F HN 0.242 nan 8.300 nan 0.000 0.495 143 I N 0.370 121.055 120.570 0.191 0.000 2.286 143 I HA -0.039 4.130 4.170 -0.001 0.000 0.248 143 I C 0.016 176.135 176.117 0.003 0.000 1.115 143 I CA 1.443 62.727 61.300 -0.027 0.000 1.392 143 I CB 0.068 38.019 38.000 -0.083 0.000 1.065 143 I HN 0.096 nan 8.210 nan 0.000 0.418 144 V N 0.871 120.806 119.914 0.035 0.000 2.577 144 V HA 0.718 4.838 4.120 -0.001 0.000 0.303 144 V C 0.323 176.449 176.094 0.054 0.000 1.042 144 V CA -0.383 61.927 62.300 0.016 0.000 0.872 144 V CB 0.572 32.378 31.823 -0.029 0.000 0.998 144 V HN 0.605 nan 8.190 nan 0.000 0.423 145 G N 4.612 113.445 108.800 0.054 0.000 2.645 145 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 145 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 145 G C -0.069 174.916 174.900 0.142 0.000 1.322 145 G CA 0.450 45.592 45.100 0.069 0.000 0.898 145 G HN 0.698 nan 8.290 nan 0.000 0.573 146 D N 0.808 121.296 120.400 0.146 0.000 2.398 146 D HA 0.263 4.903 4.640 -0.001 0.000 0.210 146 D C 1.210 177.719 176.300 0.349 0.000 1.094 146 D CA 1.000 55.135 54.000 0.225 0.000 0.839 146 D CB 0.556 41.429 40.800 0.122 0.000 0.963 146 D HN 0.774 nan 8.370 nan 0.000 0.506 147 Q N -0.170 119.718 119.800 0.146 0.000 2.348 147 Q HA 0.497 4.837 4.340 -0.001 0.000 0.271 147 Q C -0.341 175.258 176.000 -0.668 0.000 1.067 147 Q CA -0.815 54.898 55.803 -0.150 0.000 0.839 147 Q CB 2.121 30.795 28.738 -0.107 0.000 1.354 147 Q HN 0.007 nan 8.270 nan 0.000 0.447 148 I N 1.931 121.825 120.570 -1.128 0.000 2.696 148 I HA 0.268 4.438 4.170 -0.001 0.000 0.284 148 I C -0.384 175.412 176.117 -0.535 0.000 1.129 148 I CA 0.224 60.788 61.300 -1.227 0.000 1.410 148 I CB 0.789 38.134 38.000 -1.091 0.000 1.399 148 I HN 0.994 nan 8.210 nan 0.000 0.579 149 S N 4.964 120.388 115.700 -0.460 0.000 2.745 149 S HA 0.363 4.832 4.470 -0.001 0.000 0.306 149 S C 0.523 174.979 174.600 -0.241 0.000 1.137 149 S CA -0.622 57.391 58.200 -0.312 0.000 0.900 149 S CB 1.131 64.106 63.200 -0.375 0.000 1.176 149 S HN 0.647 nan 8.310 nan 0.000 0.520 150 F N 0.057 119.936 119.950 -0.118 0.000 2.293 150 F HA 0.308 4.834 4.527 -0.002 0.000 0.300 150 F C 2.131 177.897 175.800 -0.057 0.000 1.086 150 F CA 0.619 58.599 58.000 -0.035 0.000 1.375 150 F CB -1.085 37.806 39.000 -0.182 0.000 1.045 150 F HN 0.620 nan 8.300 nan 0.000 0.516 151 A N 0.460 122.834 122.820 -0.742 0.000 2.067 151 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 151 A C 1.978 179.456 177.584 -0.177 0.000 1.158 151 A CA 1.534 53.342 52.037 -0.383 0.000 0.661 151 A CB -0.918 17.795 19.000 -0.478 0.000 0.801 151 A HN 0.436 nan 8.150 nan 0.000 0.452 152 D N -1.025 119.248 120.400 -0.211 0.000 2.117 152 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 152 D C 1.533 177.747 176.300 -0.144 0.000 0.987 152 D CA 1.404 55.323 54.000 -0.135 0.000 0.829 152 D CB -0.224 40.372 40.800 -0.340 0.000 0.961 152 D HN 0.604 nan 8.370 nan 0.000 0.460 153 Y N 0.854 121.114 120.300 -0.066 0.000 2.242 153 Y HA -0.114 4.435 4.550 -0.001 0.000 0.291 153 Y C 2.246 178.111 175.900 -0.059 0.000 1.137 153 Y CA 0.753 58.809 58.100 -0.074 0.000 1.181 153 Y CB -0.554 37.846 38.460 -0.100 0.000 0.989 153 Y HN -0.050 nan 8.280 nan 0.000 0.527 154 N N 0.378 119.138 118.700 0.099 0.000 2.171 154 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 154 N C 1.780 177.271 175.510 -0.030 0.000 1.021 154 N CA 0.773 53.840 53.050 0.029 0.000 0.854 154 N CB -0.420 38.090 38.487 0.039 0.000 0.994 154 N HN 0.272 nan 8.380 nan 0.000 0.426 155 L N 0.383 121.563 121.223 -0.072 0.000 2.046 155 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 155 L C 2.066 178.908 176.870 -0.046 0.000 1.077 155 L CA 1.264 56.010 54.840 -0.158 0.000 0.747 155 L CB -1.089 40.866 42.059 -0.174 0.000 0.896 155 L HN 0.252 nan 8.230 nan 0.000 0.432 156 L N -0.103 121.132 121.223 0.021 0.000 1.989 156 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 156 L C 2.220 179.104 176.870 0.023 0.000 1.071 156 L CA 2.387 57.233 54.840 0.011 0.000 0.749 156 L CB -1.045 40.983 42.059 -0.051 0.000 0.890 156 L HN 0.515 nan 8.230 nan 0.000 0.431 157 D N -0.985 119.435 120.400 0.033 0.000 2.092 157 D HA -0.272 4.368 4.640 -0.001 0.000 0.193 157 D C 2.189 178.494 176.300 0.007 0.000 0.994 157 D CA 1.725 55.751 54.000 0.042 0.000 0.828 157 D CB -0.250 40.573 40.800 0.039 0.000 0.963 157 D HN 0.310 nan 8.370 nan 0.000 0.450 158 L N -0.073 121.137 121.223 -0.021 0.000 2.079 158 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 158 L C 2.152 179.094 176.870 0.121 0.000 1.081 158 L CA 1.360 56.199 54.840 -0.001 0.000 0.752 158 L CB -0.235 41.787 42.059 -0.062 0.000 0.896 158 L HN 0.219 nan 8.230 nan 0.000 0.433 159 L N -1.708 119.544 121.223 0.048 0.000 2.131 159 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 159 L C 2.383 179.324 176.870 0.118 0.000 1.087 159 L CA 0.843 55.734 54.840 0.084 0.000 0.767 159 L CB -0.447 41.639 42.059 0.045 0.000 0.917 159 L HN 0.263 nan 8.230 nan 0.000 0.441 160 L N 0.315 121.587 121.223 0.082 0.000 2.083 160 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 160 L C 2.549 179.461 176.870 0.070 0.000 1.083 160 L CA 1.396 56.287 54.840 0.085 0.000 0.752 160 L CB -0.559 41.558 42.059 0.097 0.000 0.899 160 L HN 0.356 nan 8.230 nan 0.000 0.433 161 I N -3.394 117.178 120.570 0.003 0.000 2.546 161 I HA -0.201 3.969 4.170 -0.001 0.000 0.255 161 I C 2.143 178.198 176.117 -0.104 0.000 1.163 161 I CA 1.359 62.600 61.300 -0.099 0.000 1.457 161 I CB -0.577 37.231 38.000 -0.320 0.000 1.092 161 I HN 0.194 nan 8.210 nan 0.000 0.434 162 H N 1.117 120.218 119.070 0.053 0.000 2.436 162 H HA 0.039 4.595 4.556 -0.000 0.000 0.294 162 H C 2.089 177.500 175.328 0.138 0.000 1.048 162 H CA 1.123 57.261 56.048 0.149 0.000 1.353 162 H CB 0.067 29.915 29.762 0.144 0.000 1.414 162 H HN 0.270 nan 8.280 nan 0.000 0.536 163 E N 0.415 120.734 120.200 0.198 0.000 2.204 163 E HA -0.112 4.238 4.350 -0.001 0.000 0.195 163 E C 2.248 178.922 176.600 0.124 0.000 0.990 163 E CA 0.536 57.026 56.400 0.150 0.000 0.821 163 E CB -0.050 29.721 29.700 0.119 0.000 0.750 163 E HN 0.293 nan 8.360 nan 0.000 0.477 164 V N 0.927 120.906 119.914 0.108 0.000 2.379 164 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 164 V C 2.454 178.613 176.094 0.109 0.000 1.044 164 V CA 1.255 63.611 62.300 0.092 0.000 1.036 164 V CB -0.443 31.424 31.823 0.073 0.000 0.664 164 V HN 0.172 nan 8.190 nan 0.000 0.453 165 L N 0.532 121.836 121.223 0.137 0.000 2.027 165 L HA 0.139 4.478 4.340 -0.001 0.000 0.206 165 L C 1.324 178.282 176.870 0.147 0.000 1.074 165 L CA 2.128 57.060 54.840 0.154 0.000 0.745 165 L CB -0.312 41.859 42.059 0.187 0.000 0.898 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 A N -0.240 122.685 122.820 0.175 0.000 2.842 166 A HA 0.592 4.912 4.320 -0.001 0.000 0.339 166 A C -2.545 175.123 177.584 0.140 0.000 1.177 166 A CA -1.370 50.762 52.037 0.158 0.000 0.797 166 A CB -0.276 18.845 19.000 0.203 0.000 1.094 166 A HN 0.087 nan 8.150 nan 0.000 0.474 167 P HA 0.210 nan 4.420 nan 0.000 0.264 167 P C 1.187 178.542 177.300 0.092 0.000 1.183 167 P CA 2.049 65.206 63.100 0.094 0.000 0.763 167 P CB 0.670 32.413 31.700 0.073 0.000 0.807 168 G N 2.337 111.193 108.800 0.092 0.000 2.153 168 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.252 168 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.252 168 G C 1.010 175.977 174.900 0.111 0.000 0.994 168 G CA 0.292 45.445 45.100 0.088 0.000 0.698 168 G HN 0.738 nan 8.290 nan 0.000 0.521 169 C N -1.731 117.654 119.300 0.142 0.000 2.437 169 C HA 0.436 4.895 4.460 -0.001 0.000 0.283 169 C C 2.037 177.172 174.990 0.242 0.000 1.424 169 C CA 0.869 59.994 59.018 0.178 0.000 1.782 169 C CB -0.714 27.143 27.740 0.196 0.000 1.833 169 C HN 0.263 nan 8.230 nan 0.000 0.532 170 L N 1.117 122.474 121.223 0.223 0.000 2.667 170 L HA 0.236 4.575 4.340 -0.001 0.000 0.232 170 L C 1.624 178.631 176.870 0.228 0.000 1.138 170 L CA 0.772 55.795 54.840 0.305 0.000 0.921 170 L CB -0.874 41.311 42.059 0.210 0.000 1.180 170 L HN 0.190 nan 8.230 nan 0.000 0.487 171 D N 0.822 121.300 120.400 0.131 0.000 2.144 171 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 171 D C 2.046 178.335 176.300 -0.018 0.000 0.984 171 D CA 1.405 55.438 54.000 0.054 0.000 0.834 171 D CB 0.284 41.105 40.800 0.035 0.000 0.955 171 D HN 0.289 nan 8.370 nan 0.000 0.465 172 A N -0.571 122.179 122.820 -0.117 0.000 2.235 172 A HA 0.044 4.364 4.320 -0.001 0.000 0.208 172 A C 0.037 177.243 177.584 -0.630 0.000 1.172 172 A CA 0.111 51.914 52.037 -0.390 0.000 0.786 172 A CB -0.348 18.288 19.000 -0.607 0.000 0.804 172 A HN 0.048 nan 8.150 nan 0.000 0.479 173 F N -0.963 118.998 119.950 0.018 0.000 2.532 173 F HA 0.375 4.902 4.527 -0.000 0.000 0.365 173 F C -2.062 173.749 175.800 0.019 0.000 1.112 173 F CA -2.251 55.758 58.000 0.016 0.000 1.082 173 F CB 1.778 40.792 39.000 0.023 0.000 1.319 173 F HN -0.044 nan 8.300 nan 0.000 0.457 174 P HA -0.107 nan 4.420 nan 0.000 0.217 174 P C 1.785 179.143 177.300 0.096 0.000 1.150 174 P CA 1.367 64.518 63.100 0.085 0.000 0.832 174 P CB 0.428 32.153 31.700 0.041 0.000 0.787 175 L N -1.943 119.342 121.223 0.104 0.000 2.109 175 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 175 L C 2.216 179.142 176.870 0.092 0.000 1.086 175 L CA 0.876 55.758 54.840 0.070 0.000 0.760 175 L CB -0.910 41.168 42.059 0.032 0.000 0.910 175 L HN -0.024 nan 8.230 nan 0.000 0.437 176 L N -0.500 120.790 121.223 0.111 0.000 2.072 176 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 176 L C 2.713 179.690 176.870 0.178 0.000 1.079 176 L CA 1.506 56.416 54.840 0.116 0.000 0.752 176 L CB -0.905 41.194 42.059 0.067 0.000 0.906 176 L HN 0.092 nan 8.230 nan 0.000 0.436 177 S N -0.334 115.464 115.700 0.163 0.000 2.353 177 S HA -0.230 4.240 4.470 -0.001 0.000 0.222 177 S C 2.124 176.787 174.600 0.106 0.000 1.035 177 S CA 1.312 59.590 58.200 0.129 0.000 1.025 177 S CB -0.468 62.798 63.200 0.111 0.000 0.902 177 S HN 0.539 nan 8.310 nan 0.000 0.440 178 A N 0.447 123.327 122.820 0.101 0.000 1.908 178 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 178 A C 1.978 179.616 177.584 0.090 0.000 1.181 178 A CA 1.819 53.901 52.037 0.075 0.000 0.627 178 A CB -1.008 18.027 19.000 0.059 0.000 0.818 178 A HN 0.632 nan 8.150 nan 0.000 0.445 179 Y N 0.541 120.831 120.300 -0.016 0.000 2.181 179 Y HA -0.165 4.384 4.550 -0.000 0.000 0.288 179 Y C 2.251 178.137 175.900 -0.024 0.000 1.146 179 Y CA 1.889 59.968 58.100 -0.036 0.000 1.164 179 Y CB -0.365 38.075 38.460 -0.034 0.000 0.982 179 Y HN 0.053 nan 8.280 nan 0.000 0.515 180 V N 0.298 120.221 119.914 0.015 0.000 2.407 180 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 180 V C 2.579 178.624 176.094 -0.082 0.000 1.055 180 V CA 1.961 64.214 62.300 -0.078 0.000 1.049 180 V CB -1.490 30.349 31.823 0.027 0.000 0.662 180 V HN 0.649 nan 8.190 nan 0.000 0.455 181 G N -0.485 108.297 108.800 -0.030 0.000 2.404 181 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.215 181 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.215 181 G C 1.711 176.579 174.900 -0.052 0.000 1.174 181 G CA 0.874 45.959 45.100 -0.026 0.000 0.780 181 G HN 0.447 nan 8.290 nan 0.000 0.537 182 R N -0.631 119.825 120.500 -0.073 0.000 2.075 182 R HA 0.071 4.411 4.340 -0.001 0.000 0.232 182 R C 2.404 178.640 176.300 -0.107 0.000 1.126 182 R CA 0.891 56.940 56.100 -0.086 0.000 0.963 182 R CB -0.308 29.934 30.300 -0.097 0.000 0.858 182 R HN 0.306 nan 8.270 nan 0.000 0.435 183 L N 0.310 121.418 121.223 -0.191 0.000 2.072 183 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 183 L C 2.243 179.053 176.870 -0.101 0.000 1.079 183 L CA 1.575 56.305 54.840 -0.184 0.000 0.752 183 L CB -0.448 41.389 42.059 -0.371 0.000 0.906 183 L HN 0.082 nan 8.230 nan 0.000 0.436 184 S N -0.676 114.966 115.700 -0.097 0.000 2.465 184 S HA -0.139 4.331 4.470 -0.001 0.000 0.241 184 S C 1.802 176.387 174.600 -0.025 0.000 1.000 184 S CA 0.985 59.154 58.200 -0.050 0.000 0.964 184 S CB -0.306 62.869 63.200 -0.041 0.000 0.763 184 S HN 0.492 nan 8.310 nan 0.000 0.512 185 A N 0.761 123.566 122.820 -0.024 0.000 2.308 185 A HA 0.251 4.571 4.320 -0.001 0.000 0.217 185 A C 0.742 178.330 177.584 0.006 0.000 1.216 185 A CA -0.331 51.701 52.037 -0.008 0.000 0.864 185 A CB 0.089 19.082 19.000 -0.012 0.000 0.902 185 A HN 0.335 nan 8.150 nan 0.000 0.499 186 R N 1.040 121.547 120.500 0.012 0.000 2.570 186 R HA 0.127 4.467 4.340 -0.001 0.000 0.277 186 R C -1.481 174.842 176.300 0.038 0.000 1.039 186 R CA -1.022 55.098 56.100 0.034 0.000 1.065 186 R CB 0.384 30.715 30.300 0.052 0.000 0.964 186 R HN 0.203 nan 8.270 nan 0.000 0.428 187 P HA -0.238 nan 4.420 nan 0.000 0.213 187 P C 0.189 177.521 177.300 0.053 0.000 1.170 187 P CA 1.662 64.786 63.100 0.040 0.000 0.902 187 P CB 0.127 31.849 31.700 0.036 0.000 0.789 188 K N -1.030 119.405 120.400 0.058 0.000 2.209 188 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 188 K C 2.203 178.859 176.600 0.092 0.000 1.048 188 K CA 0.744 57.073 56.287 0.071 0.000 0.940 188 K CB -0.583 31.953 32.500 0.059 0.000 0.729 188 K HN 0.071 nan 8.250 nan 0.000 0.451 189 L N 1.727 122.998 121.223 0.081 0.000 2.095 189 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 189 L C 2.201 179.128 176.870 0.096 0.000 1.080 189 L CA 1.688 56.586 54.840 0.096 0.000 0.759 189 L CB -0.282 41.829 42.059 0.087 0.000 0.914 189 L HN -0.038 nan 8.230 nan 0.000 0.439 190 K N -0.528 119.906 120.400 0.056 0.000 2.057 190 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 190 K C 1.972 178.593 176.600 0.035 0.000 1.049 190 K CA 1.328 57.631 56.287 0.028 0.000 0.931 190 K CB -0.194 32.320 32.500 0.022 0.000 0.714 190 K HN 0.446 nan 8.250 nan 0.000 0.440 191 A N 1.089 123.948 122.820 0.064 0.000 1.851 191 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 191 A C 2.017 179.648 177.584 0.079 0.000 1.195 191 A CA 1.705 53.783 52.037 0.067 0.000 0.622 191 A CB -1.038 18.014 19.000 0.087 0.000 0.831 191 A HN 0.520 nan 8.150 nan 0.000 0.444 192 F N 0.610 120.555 119.950 -0.008 0.000 2.120 192 F HA -0.177 4.350 4.527 0.000 0.000 0.300 192 F C 1.828 177.574 175.800 -0.090 0.000 1.095 192 F CA 1.875 59.871 58.000 -0.006 0.000 1.249 192 F CB -0.220 38.791 39.000 0.019 0.000 0.995 192 F HN 0.143 nan 8.300 nan 0.000 0.480 193 L N -0.418 120.679 121.223 -0.209 0.000 2.376 193 L HA -0.070 4.270 4.340 -0.001 0.000 0.219 193 L C 2.298 179.035 176.870 -0.222 0.000 1.133 193 L CA 0.821 55.356 54.840 -0.509 0.000 0.816 193 L CB -0.811 41.033 42.059 -0.359 0.000 0.933 193 L HN 0.262 nan 8.230 nan 0.000 0.449 194 A N -0.770 121.981 122.820 -0.114 0.000 2.308 194 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 194 A C 1.189 178.752 177.584 -0.034 0.000 1.216 194 A CA 0.128 52.145 52.037 -0.035 0.000 0.864 194 A CB -0.088 18.903 19.000 -0.014 0.000 0.902 194 A HN 0.356 nan 8.150 nan 0.000 0.499 195 S N -0.389 115.256 115.700 -0.092 0.000 2.601 195 S HA 0.400 4.870 4.470 -0.001 0.000 0.271 195 S C -1.743 172.825 174.600 -0.053 0.000 1.305 195 S CA -0.970 57.186 58.200 -0.073 0.000 1.022 195 S CB 1.065 64.198 63.200 -0.112 0.000 0.940 195 S HN 0.035 nan 8.310 nan 0.000 0.525 196 P HA -0.136 nan 4.420 nan 0.000 0.218 196 P C 1.234 178.516 177.300 -0.030 0.000 1.148 196 P CA 1.442 64.528 63.100 -0.024 0.000 0.822 196 P CB -0.178 31.512 31.700 -0.016 0.000 0.784 197 E N -1.943 118.239 120.200 -0.030 0.000 2.268 197 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 197 E C 1.744 178.339 176.600 -0.010 0.000 0.995 197 E CA 0.782 57.183 56.400 0.002 0.000 0.836 197 E CB -0.849 28.883 29.700 0.053 0.000 0.763 197 E HN 0.306 nan 8.360 nan 0.000 0.491 198 Y N 1.206 121.364 120.300 -0.237 0.000 2.265 198 Y HA 0.035 4.584 4.550 -0.001 0.000 0.290 198 Y C 2.230 178.051 175.900 -0.131 0.000 1.137 198 Y CA 0.778 58.717 58.100 -0.268 0.000 1.147 198 Y CB -0.139 37.941 38.460 -0.635 0.000 1.104 198 Y HN -0.143 nan 8.280 nan 0.000 0.514 199 V N 1.610 121.514 119.914 -0.016 0.000 2.469 199 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 199 V C 1.167 177.199 176.094 -0.104 0.000 1.064 199 V CA 2.152 64.424 62.300 -0.046 0.000 1.066 199 V CB -0.652 31.193 31.823 0.037 0.000 0.667 199 V HN 0.476 nan 8.190 nan 0.000 0.461 200 N N -0.275 118.375 118.700 -0.083 0.000 2.270 200 N HA 0.154 4.894 4.740 -0.001 0.000 0.198 200 N C -0.053 175.415 175.510 -0.071 0.000 1.117 200 N CA 0.058 53.070 53.050 -0.063 0.000 0.845 200 N CB 0.403 38.869 38.487 -0.034 0.000 0.980 200 N HN 0.282 nan 8.380 nan 0.000 0.486 201 L N 2.184 123.340 121.223 -0.112 0.000 2.307 201 L HA 0.437 4.777 4.340 -0.001 0.000 0.282 201 L C -2.015 174.788 176.870 -0.111 0.000 1.051 201 L CA -2.089 52.698 54.840 -0.089 0.000 0.804 201 L CB 1.025 43.033 42.059 -0.085 0.000 1.197 201 L HN -0.062 nan 8.230 nan 0.000 0.431 202 P HA 0.184 nan 4.420 nan 0.000 0.272 202 P C 1.009 178.275 177.300 -0.056 0.000 1.230 202 P CA -0.120 62.939 63.100 -0.068 0.000 0.788 202 P CB 0.913 32.578 31.700 -0.057 0.000 0.949 203 I N -0.683 119.859 120.570 -0.046 0.000 2.277 203 I HA -0.073 4.096 4.170 -0.001 0.000 0.243 203 I C 0.895 177.044 176.117 0.054 0.000 1.094 203 I CA 1.370 62.666 61.300 -0.006 0.000 1.393 203 I CB -0.318 37.691 38.000 0.015 0.000 1.078 203 I HN 0.348 nan 8.210 nan 0.000 0.417 204 N N 0.308 119.025 118.700 0.028 0.000 2.402 204 N HA 0.239 4.979 4.740 -0.001 0.000 0.294 204 N C 0.709 176.214 175.510 -0.008 0.000 1.203 204 N CA -0.070 53.010 53.050 0.051 0.000 0.838 204 N CB 1.487 39.952 38.487 -0.037 0.000 1.306 204 N HN 0.001 nan 8.380 nan 0.000 0.510 205 G N 0.385 109.213 108.800 0.047 0.000 2.421 205 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 205 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 205 G C 0.886 175.735 174.900 -0.085 0.000 1.143 205 G CA 0.477 45.558 45.100 -0.031 0.000 0.784 205 G HN 0.667 nan 8.290 nan 0.000 0.541 206 N N 0.394 118.982 118.700 -0.186 0.000 2.383 206 N HA 0.174 4.913 4.740 -0.001 0.000 0.192 206 N C 1.418 176.785 175.510 -0.237 0.000 1.141 206 N CA 0.347 53.251 53.050 -0.243 0.000 0.851 206 N CB -0.405 37.837 38.487 -0.408 0.000 0.976 206 N HN 0.367 nan 8.380 nan 0.000 0.465 207 G N 0.055 108.736 108.800 -0.198 0.000 2.225 207 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 207 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 207 G C -0.417 174.339 174.900 -0.241 0.000 1.024 207 G CA 0.412 45.407 45.100 -0.176 0.000 0.784 207 G HN 0.514 nan 8.290 nan 0.000 0.507 208 K N -0.071 120.120 120.400 -0.349 0.000 2.207 208 K HA 0.648 4.968 4.320 -0.001 0.000 0.255 208 K C 0.416 176.775 176.600 -0.402 0.000 0.941 208 K CA -0.583 55.394 56.287 -0.516 0.000 0.825 208 K CB 1.480 33.453 32.500 -0.878 0.000 1.119 208 K HN 0.620 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.609 119.800 -0.318 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 209 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 209 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481