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 1smn_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSNVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.619 174.600 0.031 0.000 1.055 5 S CA 0.000 58.217 58.200 0.029 0.000 1.107 5 S CB 0.000 63.218 63.200 0.031 0.000 0.593 6 I N 2.823 123.400 120.570 0.011 0.000 2.312 6 I HA 0.380 4.547 4.170 -0.004 0.000 0.290 6 I C -0.857 175.311 176.117 0.085 0.000 1.008 6 I CA -0.347 60.967 61.300 0.022 0.000 1.226 6 I CB 1.035 38.980 38.000 -0.091 0.000 1.371 6 I HN -0.007 nan 8.210 nan 0.000 0.468 7 D N 6.104 126.580 120.400 0.127 0.000 2.427 7 D HA 0.196 4.833 4.640 -0.004 0.000 0.226 7 D C 0.223 176.657 176.300 0.225 0.000 1.076 7 D CA -0.193 53.895 54.000 0.147 0.000 0.849 7 D CB 0.789 41.652 40.800 0.105 0.000 1.052 7 D HN 0.339 nan 8.370 nan 0.000 0.515 8 N N 2.394 121.248 118.700 0.258 0.000 2.230 8 N HA 0.052 4.789 4.740 -0.004 0.000 0.202 8 N C 0.504 176.239 175.510 0.374 0.000 1.119 8 N CA -0.003 53.257 53.050 0.351 0.000 0.851 8 N CB 0.464 39.163 38.487 0.354 0.000 0.990 8 N HN 0.401 nan 8.380 nan 0.000 0.497 9 c N -1.141 117.604 118.600 0.242 0.000 2.937 9 c HA 0.487 5.054 4.570 -0.004 0.000 0.426 9 c C 1.883 175.926 174.090 -0.078 0.000 1.321 9 c CA 0.330 56.750 56.329 0.152 0.000 2.082 9 c CB -0.088 42.497 42.510 0.125 0.000 2.834 9 c HN 0.457 nan 8.230 nan 0.000 0.593 10 A N 0.811 123.522 122.820 -0.181 0.000 2.617 10 A HA -0.290 4.027 4.320 -0.004 0.000 0.236 10 A C 1.165 178.627 177.584 -0.202 0.000 0.514 10 A CA 2.400 54.240 52.037 -0.328 0.000 1.126 10 A CB -2.134 16.333 19.000 -0.889 0.000 1.393 10 A HN 1.482 nan 8.150 nan 0.000 0.693 11 V N -3.918 115.898 119.914 -0.164 0.000 2.988 11 V HA 0.653 4.770 4.120 -0.004 0.000 0.356 11 V C 0.830 176.885 176.094 -0.065 0.000 1.380 11 V CA 0.462 62.657 62.300 -0.174 0.000 1.184 11 V CB -0.451 31.146 31.823 -0.376 0.000 1.204 11 V HN 2.558 nan 8.190 nan 0.000 0.530 12 G N -0.174 108.614 108.800 -0.019 0.000 3.421 12 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.686 12 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.686 12 G C -0.276 174.630 174.900 0.009 0.000 1.056 12 G CA -0.470 44.634 45.100 0.006 0.000 0.891 12 G HN 0.679 nan 8.290 nan 0.000 0.514 13 c N 3.922 122.519 118.600 -0.005 0.000 2.700 13 c HA 0.463 5.030 4.570 -0.004 0.000 0.397 13 c C -0.844 173.070 174.090 -0.293 0.000 1.301 13 c CA -0.399 55.842 56.329 -0.147 0.000 2.219 13 c CB 0.273 42.790 42.510 0.012 0.000 2.699 13 c HN 0.751 nan 8.230 nan 0.000 0.669 14 P HA 0.203 nan 4.420 nan 0.000 0.269 14 P C -0.203 176.975 177.300 -0.204 0.000 1.209 14 P CA 0.280 63.045 63.100 -0.559 0.000 0.776 14 P CB 0.358 31.480 31.700 -0.963 0.000 0.876 15 T N -1.861 112.655 114.554 -0.063 0.000 2.952 15 T HA 0.600 4.947 4.350 -0.004 0.000 0.286 15 T C 0.887 175.645 174.700 0.098 0.000 1.024 15 T CA -0.034 62.106 62.100 0.067 0.000 1.029 15 T CB 1.381 70.272 68.868 0.039 0.000 1.094 15 T HN 0.715 nan 8.240 nan 0.000 0.515 16 G N 0.048 108.935 108.800 0.145 0.000 2.179 16 G HA2 -0.004 3.953 3.960 -0.004 0.000 0.220 16 G HA3 -0.004 3.953 3.960 -0.004 0.000 0.220 16 G C 0.495 175.521 174.900 0.210 0.000 0.990 16 G CA -0.087 45.096 45.100 0.137 0.000 0.646 16 G HN 1.289 nan 8.290 nan 0.000 0.517 17 G N 0.477 109.476 108.800 0.332 0.000 2.544 17 G HA2 0.526 4.484 3.960 -0.004 0.000 0.242 17 G HA3 0.526 4.484 3.960 -0.004 0.000 0.242 17 G C 1.301 176.306 174.900 0.176 0.000 1.247 17 G CA 0.981 46.282 45.100 0.334 0.000 0.840 17 G HN 1.323 nan 8.290 nan 0.000 0.578 18 S N 0.149 115.921 115.700 0.119 0.000 2.419 18 S HA -0.017 4.450 4.470 -0.004 0.000 0.233 18 S C 1.185 175.813 174.600 0.046 0.000 1.016 18 S CA 0.870 59.111 58.200 0.067 0.000 0.974 18 S CB -0.066 63.158 63.200 0.039 0.000 0.786 18 S HN 0.382 nan 8.310 nan 0.000 0.492 19 S N 1.665 117.387 115.700 0.037 0.000 2.565 19 S HA 0.397 4.865 4.470 -0.004 0.000 0.290 19 S C 0.373 175.005 174.600 0.053 0.000 1.150 19 S CA -0.792 57.422 58.200 0.023 0.000 1.058 19 S CB 1.372 64.564 63.200 -0.013 0.000 1.032 19 S HN 0.504 nan 8.310 nan 0.000 0.510 20 N N 0.059 118.789 118.700 0.049 0.000 2.424 20 N HA 0.082 4.819 4.740 -0.004 0.000 0.178 20 N C -0.488 175.062 175.510 0.068 0.000 1.060 20 N CA 0.234 53.324 53.050 0.066 0.000 0.901 20 N CB 0.337 38.856 38.487 0.053 0.000 0.979 20 N HN 0.235 nan 8.380 nan 0.000 0.451 21 V N 0.664 120.605 119.914 0.045 0.000 2.513 21 V HA 0.361 4.479 4.120 -0.004 0.000 0.299 21 V C -0.199 175.908 176.094 0.022 0.000 1.035 21 V CA -0.657 61.669 62.300 0.043 0.000 0.889 21 V CB 1.791 33.632 31.823 0.030 0.000 0.988 21 V HN -0.057 nan 8.190 nan 0.000 0.440 22 S N 4.319 120.042 115.700 0.038 0.000 2.578 22 S HA 0.669 5.136 4.470 -0.004 0.000 0.301 22 S C -0.558 174.061 174.600 0.032 0.000 1.091 22 S CA -0.554 57.640 58.200 -0.011 0.000 1.032 22 S CB 1.545 64.759 63.200 0.023 0.000 1.064 22 S HN 0.457 nan 8.310 nan 0.000 0.508 23 I N 2.600 123.190 120.570 0.032 0.000 2.395 23 I HA 0.328 4.496 4.170 -0.004 0.000 0.289 23 I C -0.245 175.932 176.117 0.099 0.000 1.023 23 I CA -0.571 60.774 61.300 0.075 0.000 1.350 23 I CB 0.681 38.753 38.000 0.120 0.000 1.409 23 I HN 0.245 nan 8.210 nan 0.000 0.507 24 V N 8.171 128.123 119.914 0.064 0.000 2.384 24 V HA 0.555 4.672 4.120 -0.004 0.000 0.287 24 V C 0.272 176.341 176.094 -0.042 0.000 1.020 24 V CA -0.682 61.647 62.300 0.047 0.000 0.850 24 V CB 1.775 33.629 31.823 0.051 0.000 0.987 24 V HN 0.725 nan 8.190 nan 0.000 0.436 25 R N 1.544 121.977 120.500 -0.111 0.000 2.869 25 R HA 0.503 4.840 4.340 -0.004 0.000 0.263 25 R C 0.296 176.483 176.300 -0.188 0.000 1.066 25 R CA -0.890 55.090 56.100 -0.200 0.000 0.960 25 R CB 1.468 31.544 30.300 -0.372 0.000 1.221 25 R HN 0.720 nan 8.270 nan 0.000 0.474 26 H N -0.064 118.948 119.070 -0.097 0.000 2.428 26 H HA 0.029 4.582 4.556 -0.004 0.000 0.296 26 H C 1.712 177.010 175.328 -0.050 0.000 1.062 26 H CA 1.839 57.866 56.048 -0.035 0.000 1.350 26 H CB 0.226 29.974 29.762 -0.025 0.000 1.403 26 H HN 0.679 nan 8.280 nan 0.000 0.533 27 A N 0.100 122.883 122.820 -0.063 0.000 1.930 27 A HA 0.037 4.354 4.320 -0.004 0.000 0.217 27 A C -0.008 177.601 177.584 0.042 0.000 1.175 27 A CA 1.475 53.465 52.037 -0.079 0.000 0.627 27 A CB -0.257 18.617 19.000 -0.210 0.000 0.815 27 A HN 0.558 nan 8.150 nan 0.000 0.443 28 Y N -5.274 115.125 120.300 0.166 0.000 2.851 28 Y HA 0.551 5.098 4.550 -0.005 0.000 0.359 28 Y C -0.883 175.142 175.900 0.208 0.000 1.231 28 Y CA -1.253 56.988 58.100 0.235 0.000 1.106 28 Y CB 0.030 38.635 38.460 0.243 0.000 1.409 28 Y HN -0.212 nan 8.280 nan 0.000 0.454 29 T N 2.999 117.893 114.554 0.567 0.000 2.807 29 T HA 0.705 5.053 4.350 -0.004 0.000 0.279 29 T C -1.405 173.560 174.700 0.441 0.000 0.993 29 T CA -0.545 61.824 62.100 0.448 0.000 0.970 29 T CB 1.253 70.395 68.868 0.457 0.000 0.950 29 T HN 0.850 nan 8.240 nan 0.000 0.441 30 L N 3.369 124.703 121.223 0.184 0.000 2.422 30 L HA 0.661 4.998 4.340 -0.004 0.000 0.264 30 L C -1.158 175.438 176.870 -0.456 0.000 0.984 30 L CA -0.706 54.063 54.840 -0.118 0.000 0.819 30 L CB 1.980 44.086 42.059 0.079 0.000 1.330 30 L HN 0.495 nan 8.230 nan 0.000 0.410 31 N N 2.999 121.185 118.700 -0.858 0.000 2.443 31 N HA 0.238 4.975 4.740 -0.004 0.000 0.269 31 N C -1.419 173.867 175.510 -0.374 0.000 0.985 31 N CA -0.446 52.167 53.050 -0.728 0.000 0.921 31 N CB 1.401 39.141 38.487 -1.246 0.000 1.195 31 N HN 0.735 nan 8.380 nan 0.000 0.492 32 N N 2.198 120.789 118.700 -0.182 0.000 2.515 32 N HA 0.137 4.874 4.740 -0.004 0.000 0.279 32 N C -0.821 174.655 175.510 -0.056 0.000 1.164 32 N CA -0.253 52.745 53.050 -0.087 0.000 0.982 32 N CB 0.680 39.135 38.487 -0.054 0.000 1.170 32 N HN 0.470 nan 8.380 nan 0.000 0.474 33 N N 0.676 119.360 118.700 -0.027 0.000 2.511 33 N HA 0.086 4.823 4.740 -0.004 0.000 0.249 33 N C 0.076 175.546 175.510 -0.066 0.000 0.971 33 N CA -0.278 52.758 53.050 -0.024 0.000 0.938 33 N CB 0.825 39.322 38.487 0.017 0.000 1.131 33 N HN 0.631 nan 8.380 nan 0.000 0.505 34 S N 1.681 117.343 115.700 -0.064 0.000 2.515 34 S HA -0.065 4.402 4.470 -0.004 0.000 0.231 34 S C 1.290 175.833 174.600 -0.095 0.000 0.987 34 S CA 0.926 59.079 58.200 -0.079 0.000 0.936 34 S CB -0.024 63.142 63.200 -0.057 0.000 0.766 34 S HN 0.506 nan 8.310 nan 0.000 0.528 35 T N 2.479 116.975 114.554 -0.096 0.000 2.901 35 T HA -0.018 4.329 4.350 -0.004 0.000 0.252 35 T C 2.265 176.879 174.700 -0.143 0.000 1.035 35 T CA 1.697 63.732 62.100 -0.109 0.000 1.142 35 T CB -0.724 68.082 68.868 -0.103 0.000 0.869 35 T HN 0.813 nan 8.240 nan 0.000 0.442 36 T N -0.505 113.947 114.554 -0.169 0.000 2.985 36 T HA 0.074 4.421 4.350 -0.004 0.000 0.266 36 T C 0.965 175.470 174.700 -0.324 0.000 1.076 36 T CA 0.608 62.603 62.100 -0.175 0.000 1.135 36 T CB -0.066 68.691 68.868 -0.186 0.000 0.890 36 T HN 0.174 nan 8.240 nan 0.000 0.480 37 K N -0.174 119.999 120.400 -0.378 0.000 3.509 37 K HA -0.106 4.212 4.320 -0.004 0.000 0.302 37 K C -0.778 175.325 176.600 -0.829 0.000 1.355 37 K CA 0.626 56.560 56.287 -0.588 0.000 0.953 37 K CB -2.292 29.808 32.500 -0.667 0.000 1.321 37 K HN 0.541 nan 8.250 nan 0.000 0.461 38 F N 0.693 120.687 119.950 0.073 0.000 2.546 38 F HA 0.654 5.178 4.527 -0.004 0.000 0.320 38 F C 0.898 176.746 175.800 0.080 0.000 1.076 38 F CA -1.114 56.943 58.000 0.095 0.000 0.928 38 F CB 1.150 40.250 39.000 0.167 0.000 1.189 38 F HN -0.006 nan 8.300 nan 0.000 0.465 39 A N 1.979 124.935 122.820 0.226 0.000 2.498 39 A HA 0.184 4.501 4.320 -0.004 0.000 0.239 39 A C 1.073 178.748 177.584 0.151 0.000 1.068 39 A CA -0.344 51.748 52.037 0.091 0.000 0.766 39 A CB 0.070 19.075 19.000 0.009 0.000 1.003 39 A HN 0.845 nan 8.150 nan 0.000 0.497 40 N N 1.043 119.797 118.700 0.090 0.000 2.188 40 N HA -0.010 4.727 4.740 -0.004 0.000 0.184 40 N C 0.193 175.951 175.510 0.412 0.000 1.018 40 N CA 1.589 54.790 53.050 0.251 0.000 0.858 40 N CB -0.100 38.520 38.487 0.221 0.000 0.989 40 N HN 0.875 nan 8.380 nan 0.000 0.426 41 W N -1.535 119.890 121.300 0.208 0.000 3.153 41 W HA 0.539 5.196 4.660 -0.005 0.000 0.316 41 W C -1.984 174.625 176.519 0.151 0.000 1.255 41 W CA -0.760 56.700 57.345 0.192 0.000 1.192 41 W CB 0.635 30.301 29.460 0.344 0.000 1.400 41 W HN -0.457 nan 8.180 nan 0.000 0.568 42 V N 1.818 122.050 119.914 0.530 0.000 2.623 42 V HA 0.697 4.815 4.120 -0.004 0.000 0.304 42 V C -0.183 176.266 176.094 0.591 0.000 1.054 42 V CA -0.677 61.884 62.300 0.435 0.000 0.882 42 V CB 1.056 32.980 31.823 0.168 0.000 1.002 42 V HN 0.783 nan 8.190 nan 0.000 0.424 43 A N 5.128 128.357 122.820 0.680 0.000 2.318 43 A HA 0.976 5.293 4.320 -0.004 0.000 0.324 43 A C -1.057 176.843 177.584 0.527 0.000 1.170 43 A CA -0.470 51.864 52.037 0.496 0.000 0.810 43 A CB 0.979 20.266 19.000 0.478 0.000 1.198 43 A HN 1.211 nan 8.150 nan 0.000 0.484 44 Y N -0.716 119.778 120.300 0.325 0.000 2.609 44 Y HA 0.729 5.277 4.550 -0.004 0.000 0.342 44 Y C -0.555 175.470 175.900 0.209 0.000 1.058 44 Y CA -1.101 57.165 58.100 0.278 0.000 1.055 44 Y CB 1.295 39.902 38.460 0.245 0.000 1.292 44 Y HN 0.735 nan 8.280 nan 0.000 0.476 45 H N 2.596 121.774 119.070 0.180 0.000 2.970 45 H HA 0.535 5.088 4.556 -0.004 0.000 0.315 45 H C -1.564 173.712 175.328 -0.087 0.000 0.992 45 H CA -0.790 55.145 56.048 -0.189 0.000 1.363 45 H CB 0.850 30.474 29.762 -0.229 0.000 1.532 45 H HN 0.764 nan 8.280 nan 0.000 0.514 46 I N 4.844 125.371 120.570 -0.071 0.000 2.428 46 I HA 0.152 4.319 4.170 -0.004 0.000 0.289 46 I C 0.704 176.661 176.117 -0.267 0.000 1.019 46 I CA -0.080 61.151 61.300 -0.116 0.000 1.351 46 I CB 1.656 39.654 38.000 -0.003 0.000 1.412 46 I HN 0.608 nan 8.210 nan 0.000 0.513 47 T N 1.699 116.098 114.554 -0.259 0.000 2.804 47 T HA 0.365 4.712 4.350 -0.004 0.000 0.290 47 T C 0.730 175.357 174.700 -0.121 0.000 1.099 47 T CA -0.959 61.014 62.100 -0.212 0.000 1.011 47 T CB 1.732 70.440 68.868 -0.267 0.000 1.291 47 T HN 0.423 nan 8.240 nan 0.000 0.523 48 K N 0.534 120.884 120.400 -0.083 0.000 2.211 48 K HA -0.079 4.238 4.320 -0.004 0.000 0.204 48 K C 0.890 177.448 176.600 -0.070 0.000 1.047 48 K CA 1.326 57.576 56.287 -0.061 0.000 0.935 48 K CB -0.370 32.106 32.500 -0.041 0.000 0.728 48 K HN 0.605 nan 8.250 nan 0.000 0.452 49 D N 0.157 120.509 120.400 -0.080 0.000 2.349 49 D HA -0.033 4.604 4.640 -0.004 0.000 0.215 49 D C 1.660 177.907 176.300 -0.088 0.000 1.016 49 D CA 0.846 54.800 54.000 -0.078 0.000 0.870 49 D CB 0.251 41.009 40.800 -0.070 0.000 0.917 49 D HN 0.356 nan 8.370 nan 0.000 0.524 50 T N -2.179 112.315 114.554 -0.100 0.000 3.035 50 T HA 0.110 4.457 4.350 -0.004 0.000 0.259 50 T C -2.037 172.606 174.700 -0.095 0.000 1.078 50 T CA -0.349 61.696 62.100 -0.092 0.000 1.132 50 T CB -0.849 67.963 68.868 -0.093 0.000 0.900 50 T HN -0.034 nan 8.240 nan 0.000 0.480 51 P HA 0.526 nan 4.420 nan 0.000 0.271 51 P C -0.961 176.262 177.300 -0.128 0.000 1.218 51 P CA -0.057 62.978 63.100 -0.108 0.000 0.780 51 P CB 0.756 32.400 31.700 -0.094 0.000 0.901 52 A N 1.212 123.940 122.820 -0.154 0.000 2.512 52 A HA 0.566 4.883 4.320 -0.004 0.000 0.294 52 A C -0.418 177.046 177.584 -0.199 0.000 1.054 52 A CA -0.419 51.504 52.037 -0.190 0.000 0.756 52 A CB 0.723 19.569 19.000 -0.257 0.000 1.293 52 A HN 0.459 nan 8.150 nan 0.000 0.395 53 S N 0.886 116.480 115.700 -0.177 0.000 2.722 53 S HA 0.763 5.230 4.470 -0.004 0.000 0.292 53 S C 0.984 175.475 174.600 -0.182 0.000 1.135 53 S CA 0.272 58.374 58.200 -0.163 0.000 1.003 53 S CB 1.412 64.539 63.200 -0.122 0.000 1.067 53 S HN 2.711 nan 8.310 nan 0.000 0.546 54 G N 0.495 109.200 108.800 -0.158 0.000 2.153 54 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.252 54 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.252 54 G C -0.074 174.708 174.900 -0.196 0.000 0.994 54 G CA 0.254 45.264 45.100 -0.151 0.000 0.698 54 G HN 0.711 nan 8.290 nan 0.000 0.521 55 K N 1.021 121.264 120.400 -0.262 0.000 2.154 55 K HA 0.465 4.782 4.320 -0.004 0.000 0.264 55 K C 1.130 177.636 176.600 -0.156 0.000 1.008 55 K CA 0.284 56.359 56.287 -0.353 0.000 0.937 55 K CB 0.937 33.021 32.500 -0.694 0.000 1.002 55 K HN 0.419 nan 8.250 nan 0.000 0.469 56 T N -0.344 114.177 114.554 -0.053 0.000 2.849 56 T HA 0.339 4.687 4.350 -0.004 0.000 0.284 56 T C 0.199 174.881 174.700 -0.030 0.000 1.004 56 T CA -0.816 61.271 62.100 -0.022 0.000 1.021 56 T CB 0.690 69.555 68.868 -0.004 0.000 1.013 56 T HN 0.420 nan 8.240 nan 0.000 0.527 57 R N 1.478 121.847 120.500 -0.218 0.000 2.396 57 R HA 0.319 4.657 4.340 -0.004 0.000 0.292 57 R C -0.646 175.178 176.300 -0.793 0.000 1.240 57 R CA -0.183 55.584 56.100 -0.554 0.000 1.270 57 R CB 0.050 29.882 30.300 -0.779 0.000 1.108 57 R HN 0.653 nan 8.270 nan 0.000 0.573 58 N N 2.077 120.484 118.700 -0.488 0.000 2.645 58 N HA 0.118 4.855 4.740 -0.004 0.000 0.233 58 N C -0.825 174.523 175.510 -0.271 0.000 1.058 58 N CA -0.547 52.287 53.050 -0.361 0.000 0.942 58 N CB 0.638 39.039 38.487 -0.145 0.000 1.210 58 N HN 0.279 nan 8.380 nan 0.000 0.512 59 W N 2.295 123.608 121.300 0.022 0.000 2.209 59 W HA 0.114 4.772 4.660 -0.004 0.000 0.344 59 W C 0.791 177.329 176.519 0.031 0.000 1.285 59 W CA -0.358 56.992 57.345 0.008 0.000 1.267 59 W CB 0.403 29.833 29.460 -0.049 0.000 1.167 59 W HN 0.213 nan 8.180 nan 0.000 0.574 60 K N 0.689 121.275 120.400 0.309 0.000 2.578 60 K HA 0.237 4.554 4.320 -0.004 0.000 0.269 60 K C -0.848 175.781 176.600 0.050 0.000 0.941 60 K CA -0.688 55.683 56.287 0.139 0.000 0.847 60 K CB 1.382 33.943 32.500 0.103 0.000 1.397 60 K HN 0.276 nan 8.250 nan 0.000 0.422 61 T N 2.109 116.641 114.554 -0.038 0.000 2.888 61 T HA -0.032 4.316 4.350 -0.004 0.000 0.301 61 T C -0.380 174.163 174.700 -0.262 0.000 1.001 61 T CA 0.130 62.178 62.100 -0.086 0.000 1.147 61 T CB 0.374 69.198 68.868 -0.073 0.000 0.931 61 T HN 0.420 nan 8.240 nan 0.000 0.541 62 D N 4.559 124.826 120.400 -0.222 0.000 2.412 62 D HA 0.012 4.649 4.640 -0.004 0.000 0.257 62 D C -1.027 175.103 176.300 -0.283 0.000 1.217 62 D CA -1.761 52.025 54.000 -0.357 0.000 0.897 62 D CB 1.223 42.004 40.800 -0.031 0.000 1.132 62 D HN 0.242 nan 8.370 nan 0.000 0.493 63 P HA -0.011 nan 4.420 nan 0.000 0.233 63 P C 0.654 177.900 177.300 -0.091 0.000 1.167 63 P CA 0.294 63.279 63.100 -0.192 0.000 0.770 63 P CB 0.322 31.907 31.700 -0.192 0.000 0.837 64 A N -0.629 122.159 122.820 -0.054 0.000 2.169 64 A HA 0.181 4.498 4.320 -0.004 0.000 0.212 64 A C 1.210 178.790 177.584 -0.007 0.000 1.153 64 A CA 0.313 52.349 52.037 -0.003 0.000 0.756 64 A CB -0.541 18.487 19.000 0.047 0.000 0.813 64 A HN 0.160 nan 8.150 nan 0.000 0.471 65 L N -0.339 120.870 121.223 -0.024 0.000 2.334 65 L HA 0.323 4.660 4.340 -0.004 0.000 0.270 65 L C 0.111 176.959 176.870 -0.036 0.000 1.018 65 L CA -1.101 53.724 54.840 -0.024 0.000 0.811 65 L CB 0.880 42.926 42.059 -0.023 0.000 1.271 65 L HN 0.192 nan 8.230 nan 0.000 0.443 66 N N 2.496 121.177 118.700 -0.033 0.000 2.497 66 N HA 0.086 4.823 4.740 -0.004 0.000 0.268 66 N C -1.771 173.714 175.510 -0.043 0.000 1.171 66 N CA -1.519 51.510 53.050 -0.035 0.000 0.948 66 N CB 1.271 39.739 38.487 -0.030 0.000 1.069 66 N HN 0.303 nan 8.380 nan 0.000 0.460 67 P HA -0.134 nan 4.420 nan 0.000 0.220 67 P C 0.583 177.853 177.300 -0.050 0.000 1.144 67 P CA 1.102 64.174 63.100 -0.048 0.000 0.800 67 P CB 0.081 31.756 31.700 -0.042 0.000 0.772 68 A N -0.159 122.633 122.820 -0.047 0.000 2.119 68 A HA -0.072 4.245 4.320 -0.004 0.000 0.216 68 A C 1.516 179.062 177.584 -0.063 0.000 1.152 68 A CA 1.113 53.120 52.037 -0.050 0.000 0.708 68 A CB -0.581 18.394 19.000 -0.041 0.000 0.805 68 A HN 0.056 nan 8.150 nan 0.000 0.460 69 D N -0.970 119.391 120.400 -0.066 0.000 2.363 69 D HA 0.152 4.789 4.640 -0.004 0.000 0.214 69 D C 0.287 176.525 176.300 -0.104 0.000 1.093 69 D CA 0.611 54.564 54.000 -0.079 0.000 0.837 69 D CB 0.592 41.355 40.800 -0.060 0.000 0.948 69 D HN 0.286 nan 8.370 nan 0.000 0.507 70 T N -0.567 113.924 114.554 -0.105 0.000 2.816 70 T HA 0.496 4.843 4.350 -0.004 0.000 0.299 70 T C -1.136 173.493 174.700 -0.118 0.000 1.230 70 T CA -0.651 61.377 62.100 -0.120 0.000 1.007 70 T CB 0.999 69.827 68.868 -0.066 0.000 1.289 70 T HN -0.192 nan 8.240 nan 0.000 0.508 71 L N 1.832 122.988 121.223 -0.112 0.000 2.439 71 L HA 0.795 5.133 4.340 -0.004 0.000 0.259 71 L C 0.515 177.386 176.870 0.001 0.000 1.129 71 L CA -0.965 53.831 54.840 -0.075 0.000 0.803 71 L CB 1.108 43.129 42.059 -0.065 0.000 1.161 71 L HN 0.793 nan 8.230 nan 0.000 0.462 72 A N 1.480 124.305 122.820 0.009 0.000 2.354 72 A HA 0.642 4.959 4.320 -0.004 0.000 0.321 72 A C -2.124 175.517 177.584 0.094 0.000 1.125 72 A CA -1.549 50.510 52.037 0.036 0.000 0.799 72 A CB 1.131 20.134 19.000 0.005 0.000 1.293 72 A HN 0.523 nan 8.150 nan 0.000 0.452 73 P HA -0.190 nan 4.420 nan 0.000 0.216 73 P C 1.555 178.928 177.300 0.123 0.000 1.150 73 P CA 2.422 65.604 63.100 0.135 0.000 0.843 73 P CB 0.140 31.930 31.700 0.151 0.000 0.787 74 A N -0.126 122.739 122.820 0.074 0.000 2.019 74 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 74 A C 1.902 179.498 177.584 0.019 0.000 1.164 74 A CA 1.841 53.904 52.037 0.044 0.000 0.644 74 A CB -1.305 17.706 19.000 0.020 0.000 0.805 74 A HN 0.125 nan 8.150 nan 0.000 0.449 75 D N -1.464 118.934 120.400 -0.003 0.000 2.263 75 D HA -0.130 4.507 4.640 -0.004 0.000 0.208 75 D C 0.894 177.065 176.300 -0.214 0.000 0.971 75 D CA 1.087 55.014 54.000 -0.122 0.000 0.867 75 D CB -0.239 40.442 40.800 -0.198 0.000 0.929 75 D HN 0.666 nan 8.370 nan 0.000 0.492 76 Y N 0.800 121.040 120.300 -0.100 0.000 2.490 76 Y HA 0.049 4.596 4.550 -0.004 0.000 0.281 76 Y C 0.853 176.705 175.900 -0.080 0.000 1.174 76 Y CA 0.178 58.210 58.100 -0.113 0.000 1.295 76 Y CB -0.030 38.326 38.460 -0.173 0.000 1.062 76 Y HN -0.277 nan 8.280 nan 0.000 0.522 77 T N 0.431 115.011 114.554 0.043 0.000 2.871 77 T HA 0.248 4.595 4.350 -0.004 0.000 0.296 77 T C 1.299 176.004 174.700 0.008 0.000 0.998 77 T CA 1.182 63.300 62.100 0.030 0.000 1.162 77 T CB 0.172 69.051 68.868 0.018 0.000 0.947 77 T HN 0.674 nan 8.240 nan 0.000 0.536 78 G N 2.333 111.143 108.800 0.017 0.000 2.184 78 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.264 78 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.264 78 G C 1.180 176.083 174.900 0.005 0.000 0.975 78 G CA 0.373 45.478 45.100 0.009 0.000 0.642 78 G HN 1.024 nan 8.290 nan 0.000 0.536 79 A N 0.499 123.324 122.820 0.009 0.000 1.877 79 A HA -0.046 4.271 4.320 -0.004 0.000 0.216 79 A C 2.161 179.754 177.584 0.014 0.000 1.186 79 A CA 2.238 54.278 52.037 0.005 0.000 0.620 79 A CB -0.553 18.455 19.000 0.013 0.000 0.822 79 A HN 0.635 nan 8.150 nan 0.000 0.443 80 N N 0.427 119.140 118.700 0.021 0.000 2.084 80 N HA -0.170 4.567 4.740 -0.004 0.000 0.190 80 N C 1.956 177.470 175.510 0.005 0.000 1.030 80 N CA 1.663 54.718 53.050 0.008 0.000 0.849 80 N CB -0.241 38.249 38.487 0.005 0.000 1.012 80 N HN 0.366 nan 8.380 nan 0.000 0.423 81 A N 0.804 123.629 122.820 0.008 0.000 1.902 81 A HA 0.023 4.340 4.320 -0.004 0.000 0.217 81 A C 2.383 179.970 177.584 0.005 0.000 1.181 81 A CA 1.946 53.987 52.037 0.007 0.000 0.623 81 A CB -0.862 18.143 19.000 0.008 0.000 0.818 81 A HN 0.500 nan 8.150 nan 0.000 0.443 82 A N -0.920 121.902 122.820 0.004 0.000 1.898 82 A HA 0.218 4.535 4.320 -0.004 0.000 0.214 82 A C 1.909 179.495 177.584 0.004 0.000 1.183 82 A CA 1.401 53.441 52.037 0.004 0.000 0.622 82 A CB -0.300 18.701 19.000 0.003 0.000 0.824 82 A HN 0.450 nan 8.150 nan 0.000 0.444 83 L N -2.748 118.477 121.223 0.002 0.000 2.731 83 L HA 0.234 4.572 4.340 -0.004 0.000 0.240 83 L C 0.601 177.469 176.870 -0.003 0.000 1.120 83 L CA -0.025 54.816 54.840 0.001 0.000 0.913 83 L CB 0.480 42.540 42.059 0.001 0.000 1.213 83 L HN 0.179 nan 8.230 nan 0.000 0.515 84 K N 1.557 121.954 120.400 -0.004 0.000 3.162 84 K HA -0.141 4.176 4.320 -0.004 0.000 0.268 84 K C -0.644 175.944 176.600 -0.021 0.000 1.062 84 K CA 0.730 57.012 56.287 -0.009 0.000 0.769 84 K CB -1.852 30.644 32.500 -0.007 0.000 1.274 84 K HN 0.281 nan 8.250 nan 0.000 0.478 85 V N -2.044 117.858 119.914 -0.020 0.000 2.769 85 V HA 0.849 4.966 4.120 -0.004 0.000 0.312 85 V C 0.241 176.306 176.094 -0.048 0.000 1.058 85 V CA -0.923 61.355 62.300 -0.038 0.000 0.952 85 V CB 2.272 34.081 31.823 -0.024 0.000 1.019 85 V HN 0.127 nan 8.190 nan 0.000 0.445 86 D N 0.978 121.320 120.400 -0.097 0.000 2.340 86 D HA 0.492 5.129 4.640 -0.004 0.000 0.243 86 D C -0.318 175.834 176.300 -0.246 0.000 0.988 86 D CA -0.671 53.245 54.000 -0.140 0.000 0.959 86 D CB 1.799 42.523 40.800 -0.128 0.000 1.226 86 D HN 0.567 nan 8.370 nan 0.000 0.509 87 R N 0.404 120.655 120.500 -0.414 0.000 2.429 87 R HA 0.451 4.788 4.340 -0.004 0.000 0.302 87 R C 0.444 176.446 176.300 -0.496 0.000 1.268 87 R CA -0.322 55.344 56.100 -0.725 0.000 1.090 87 R CB 0.228 29.697 30.300 -1.386 0.000 1.102 87 R HN 0.267 nan 8.270 nan 0.000 0.522 88 G N 1.685 110.243 108.800 -0.402 0.000 2.356 88 G HA2 0.156 4.114 3.960 -0.004 0.000 0.298 88 G HA3 0.156 4.114 3.960 -0.004 0.000 0.298 88 G C -0.712 174.020 174.900 -0.280 0.000 1.145 88 G CA -0.515 44.393 45.100 -0.320 0.000 0.850 88 G HN 0.566 nan 8.290 nan 0.000 0.487 89 H N 0.764 119.776 119.070 -0.097 0.000 2.652 89 H HA 0.152 4.705 4.556 -0.004 0.000 0.349 89 H C 1.322 176.642 175.328 -0.013 0.000 1.099 89 H CA -0.001 56.031 56.048 -0.027 0.000 1.417 89 H CB 1.723 31.504 29.762 0.033 0.000 1.457 89 H HN 0.531 nan 8.280 nan 0.000 0.568 90 Q N 1.806 121.652 119.800 0.076 0.000 1.967 90 Q HA 0.177 4.514 4.340 -0.004 0.000 0.196 90 Q C 0.471 176.546 176.000 0.125 0.000 0.978 90 Q CA 0.650 56.512 55.803 0.098 0.000 0.833 90 Q CB 0.077 28.825 28.738 0.017 0.000 0.898 90 Q HN 0.696 nan 8.270 nan 0.000 0.446 91 A N 3.662 126.464 122.820 -0.030 0.000 2.454 91 A HA 0.258 4.575 4.320 -0.004 0.000 0.260 91 A C -2.188 175.254 177.584 -0.237 0.000 1.106 91 A CA -1.230 50.619 52.037 -0.314 0.000 0.780 91 A CB -0.178 18.701 19.000 -0.202 0.000 1.044 91 A HN 0.084 nan 8.150 nan 0.000 0.498 92 P HA 0.048 nan 4.420 nan 0.000 0.271 92 P C 0.726 177.847 177.300 -0.298 0.000 1.216 92 P CA -0.339 62.590 63.100 -0.285 0.000 0.771 92 P CB 1.072 32.609 31.700 -0.272 0.000 0.864 93 L N 5.016 125.988 121.223 -0.419 0.000 1.988 93 L HA -0.120 4.217 4.340 -0.004 0.000 0.207 93 L C 2.510 179.252 176.870 -0.212 0.000 1.071 93 L CA 2.562 57.198 54.840 -0.341 0.000 0.744 93 L CB -1.690 40.066 42.059 -0.505 0.000 0.893 93 L HN 0.468 nan 8.230 nan 0.000 0.433 94 A N -1.623 121.068 122.820 -0.215 0.000 2.019 94 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 94 A C 2.287 179.781 177.584 -0.151 0.000 1.164 94 A CA 1.825 53.759 52.037 -0.173 0.000 0.644 94 A CB -0.776 18.131 19.000 -0.154 0.000 0.805 94 A HN 0.564 nan 8.150 nan 0.000 0.449 95 S N -0.792 114.816 115.700 -0.154 0.000 2.461 95 S HA 0.128 4.595 4.470 -0.004 0.000 0.228 95 S C 1.254 175.791 174.600 -0.106 0.000 1.005 95 S CA 1.001 59.128 58.200 -0.123 0.000 0.942 95 S CB -0.094 63.035 63.200 -0.117 0.000 0.776 95 S HN 0.508 nan 8.310 nan 0.000 0.514 96 L N 0.026 121.182 121.223 -0.111 0.000 2.966 96 L HA 0.403 4.740 4.340 -0.004 0.000 0.262 96 L C 1.887 178.741 176.870 -0.028 0.000 1.165 96 L CA 0.084 54.887 54.840 -0.061 0.000 0.978 96 L CB -0.069 41.964 42.059 -0.044 0.000 1.337 96 L HN 0.195 nan 8.230 nan 0.000 0.563 97 A N 0.537 123.316 122.820 -0.069 0.000 2.259 97 A HA -0.005 4.312 4.320 -0.004 0.000 0.212 97 A C 2.083 179.564 177.584 -0.172 0.000 1.178 97 A CA 1.386 53.372 52.037 -0.086 0.000 0.734 97 A CB -0.708 18.147 19.000 -0.242 0.000 0.774 97 A HN 0.413 nan 8.150 nan 0.000 0.481 98 G N -0.355 108.373 108.800 -0.121 0.000 2.777 98 G HA2 0.278 4.235 3.960 -0.004 0.000 0.211 98 G HA3 0.278 4.235 3.960 -0.004 0.000 0.211 98 G C 0.796 175.668 174.900 -0.048 0.000 1.149 98 G CA 0.622 45.648 45.100 -0.124 0.000 0.785 98 G HN 0.781 nan 8.290 nan 0.000 0.536 99 V N -0.213 119.708 119.914 0.011 0.000 3.237 99 V HA 0.357 4.474 4.120 -0.004 0.000 0.305 99 V C 1.671 177.800 176.094 0.059 0.000 1.096 99 V CA 0.499 62.807 62.300 0.014 0.000 1.130 99 V CB 1.095 32.944 31.823 0.044 0.000 1.048 99 V HN 0.250 nan 8.190 nan 0.000 0.484 100 S N 0.906 116.562 115.700 -0.073 0.000 2.402 100 S HA -0.151 4.316 4.470 -0.004 0.000 0.229 100 S C 0.802 175.399 174.600 -0.005 0.000 1.021 100 S CA 0.943 59.114 58.200 -0.050 0.000 0.974 100 S CB -0.743 62.338 63.200 -0.198 0.000 0.800 100 S HN 1.079 nan 8.310 nan 0.000 0.484 101 D N 1.088 121.474 120.400 -0.024 0.000 2.895 101 D HA 0.086 4.724 4.640 -0.004 0.000 0.258 101 D C 1.187 177.368 176.300 -0.199 0.000 1.311 101 D CA -0.786 53.146 54.000 -0.114 0.000 0.843 101 D CB -1.002 39.759 40.800 -0.065 0.000 1.055 101 D HN 0.702 nan 8.370 nan 0.000 0.486 102 W N 1.047 122.278 121.300 -0.115 0.000 2.364 102 W HA -0.145 4.513 4.660 -0.003 0.000 0.281 102 W C 0.281 176.712 176.519 -0.146 0.000 1.219 102 W CA 0.624 57.897 57.345 -0.119 0.000 1.220 102 W CB -0.604 28.797 29.460 -0.100 0.000 1.127 102 W HN 0.014 nan 8.180 nan 0.000 0.556 103 E N 1.603 121.020 120.200 -1.306 0.000 2.267 103 E HA -0.210 4.137 4.350 -0.004 0.000 0.197 103 E C 2.447 178.563 176.600 -0.807 0.000 0.998 103 E CA 2.483 58.203 56.400 -1.133 0.000 0.830 103 E CB -0.443 28.678 29.700 -0.965 0.000 0.751 103 E HN 0.354 nan 8.360 nan 0.000 0.491 104 S N 0.274 115.430 115.700 -0.906 0.000 2.474 104 S HA -0.091 4.376 4.470 -0.004 0.000 0.235 104 S C 1.813 176.221 174.600 -0.320 0.000 0.997 104 S CA 0.526 57.967 58.200 -1.264 0.000 0.949 104 S CB -0.292 62.443 63.200 -0.774 0.000 0.766 104 S HN 0.221 nan 8.310 nan 0.000 0.517 105 L N 1.185 122.389 121.223 -0.032 0.000 2.275 105 L HA 0.058 4.395 4.340 -0.004 0.000 0.215 105 L C 1.505 178.553 176.870 0.297 0.000 1.119 105 L CA 0.721 55.720 54.840 0.264 0.000 0.790 105 L CB -0.448 41.756 42.059 0.241 0.000 0.919 105 L HN 0.347 nan 8.230 nan 0.000 0.443 106 N N -1.771 117.021 118.700 0.153 0.000 2.235 106 N HA 0.028 4.766 4.740 -0.004 0.000 0.209 106 N C -0.279 175.467 175.510 0.394 0.000 1.122 106 N CA 0.017 53.233 53.050 0.276 0.000 0.845 106 N CB 0.396 38.924 38.487 0.068 0.000 1.004 106 N HN 0.096 nan 8.380 nan 0.000 0.499 107 Y N 1.075 121.481 120.300 0.176 0.000 2.411 107 Y HA 0.118 4.665 4.550 -0.004 0.000 0.333 107 Y C 1.888 177.861 175.900 0.122 0.000 1.186 107 Y CA -0.764 57.419 58.100 0.139 0.000 1.381 107 Y CB 0.684 39.226 38.460 0.137 0.000 1.273 107 Y HN -0.102 nan 8.280 nan 0.000 0.546 108 L N 1.364 122.736 121.223 0.247 0.000 2.456 108 L HA -0.158 4.180 4.340 -0.004 0.000 0.224 108 L C 1.975 178.930 176.870 0.142 0.000 1.148 108 L CA 1.157 56.084 54.840 0.146 0.000 0.825 108 L CB -0.485 41.651 42.059 0.128 0.000 0.937 108 L HN 0.622 nan 8.230 nan 0.000 0.450 109 S N -0.869 114.922 115.700 0.151 0.000 2.474 109 S HA -0.161 4.306 4.470 -0.004 0.000 0.235 109 S C 1.523 176.163 174.600 0.067 0.000 0.997 109 S CA 1.176 59.442 58.200 0.111 0.000 0.949 109 S CB -0.415 62.859 63.200 0.122 0.000 0.766 109 S HN 0.448 nan 8.310 nan 0.000 0.517 110 N N 0.610 119.334 118.700 0.041 0.000 2.268 110 N HA 0.237 4.975 4.740 -0.004 0.000 0.204 110 N C -0.638 174.832 175.510 -0.065 0.000 1.124 110 N CA -0.102 52.894 53.050 -0.089 0.000 0.838 110 N CB 0.078 38.468 38.487 -0.160 0.000 0.994 110 N HN 0.296 nan 8.380 nan 0.000 0.489 111 I N 0.033 120.583 120.570 -0.033 0.000 2.785 111 I HA 0.413 4.580 4.170 -0.004 0.000 0.302 111 I C 0.118 176.236 176.117 0.002 0.000 1.069 111 I CA -0.615 60.601 61.300 -0.141 0.000 1.045 111 I CB 1.448 39.271 38.000 -0.296 0.000 1.236 111 I HN 0.045 nan 8.210 nan 0.000 0.429 112 T N 1.162 115.625 114.554 -0.153 0.000 2.843 112 T HA 0.609 4.957 4.350 -0.004 0.000 0.302 112 T C -3.085 171.481 174.700 -0.223 0.000 1.232 112 T CA -2.008 59.915 62.100 -0.295 0.000 1.009 112 T CB 2.139 70.760 68.868 -0.412 0.000 1.254 112 T HN 0.202 nan 8.240 nan 0.000 0.504 113 P HA 0.342 nan 4.420 nan 0.000 0.280 113 P C -0.973 176.250 177.300 -0.128 0.000 1.386 113 P CA -0.180 62.892 63.100 -0.045 0.000 0.899 113 P CB 0.268 31.945 31.700 -0.038 0.000 1.098 114 Q N 3.166 122.843 119.800 -0.205 0.000 2.271 114 Q HA 0.218 4.556 4.340 -0.004 0.000 0.258 114 Q C -0.167 175.724 176.000 -0.182 0.000 0.936 114 Q CA -0.977 54.664 55.803 -0.270 0.000 0.909 114 Q CB 0.911 29.284 28.738 -0.608 0.000 1.253 114 Q HN 0.155 nan 8.270 nan 0.000 0.440 115 K N 1.952 122.282 120.400 -0.116 0.000 2.550 115 K HA -0.031 4.286 4.320 -0.004 0.000 0.280 115 K C 0.760 177.296 176.600 -0.105 0.000 0.987 115 K CA 0.401 56.639 56.287 -0.082 0.000 1.048 115 K CB 0.663 33.134 32.500 -0.048 0.000 0.879 115 K HN 0.726 nan 8.250 nan 0.000 0.491 116 S N 2.356 118.012 115.700 -0.074 0.000 2.383 116 S HA -0.166 4.301 4.470 -0.004 0.000 0.229 116 S C 1.137 175.703 174.600 -0.057 0.000 1.030 116 S CA 1.397 59.558 58.200 -0.065 0.000 1.002 116 S CB -0.030 63.148 63.200 -0.038 0.000 0.829 116 S HN 0.530 nan 8.310 nan 0.000 0.467 117 D N 1.076 121.450 120.400 -0.044 0.000 2.144 117 D HA -0.048 4.590 4.640 -0.004 0.000 0.199 117 D C 1.881 178.151 176.300 -0.050 0.000 0.984 117 D CA 0.572 54.554 54.000 -0.030 0.000 0.834 117 D CB -0.403 40.391 40.800 -0.010 0.000 0.955 117 D HN 0.255 nan 8.370 nan 0.000 0.465 118 L N 1.135 122.308 121.223 -0.083 0.000 2.023 118 L HA -0.093 4.244 4.340 -0.004 0.000 0.205 118 L C 1.798 178.583 176.870 -0.141 0.000 1.073 118 L CA 1.725 56.485 54.840 -0.133 0.000 0.745 118 L CB -1.026 40.929 42.059 -0.174 0.000 0.900 118 L HN -0.104 nan 8.230 nan 0.000 0.435 119 N N -0.616 117.979 118.700 -0.175 0.000 2.061 119 N HA -0.264 4.474 4.740 -0.004 0.000 0.193 119 N C 1.777 177.267 175.510 -0.033 0.000 1.030 119 N CA 2.000 54.965 53.050 -0.142 0.000 0.856 119 N CB -0.131 38.252 38.487 -0.174 0.000 1.023 119 N HN 0.582 nan 8.380 nan 0.000 0.424 120 Q N -1.439 118.336 119.800 -0.041 0.000 2.403 120 Q HA 0.220 4.557 4.340 -0.004 0.000 0.203 120 Q C 0.953 176.943 176.000 -0.017 0.000 0.932 120 Q CA 0.397 56.188 55.803 -0.020 0.000 0.945 120 Q CB 0.721 29.449 28.738 -0.017 0.000 1.045 120 Q HN 0.431 nan 8.270 nan 0.000 0.511 121 G N -0.142 108.642 108.800 -0.026 0.000 3.157 121 G HA2 0.274 4.231 3.960 -0.004 0.000 0.206 121 G HA3 0.274 4.231 3.960 -0.004 0.000 0.206 121 G C 0.974 175.856 174.900 -0.029 0.000 1.903 121 G CA 0.301 45.393 45.100 -0.014 0.000 0.771 121 G HN 0.206 nan 8.290 nan 0.000 0.750 122 A N -0.697 122.092 122.820 -0.052 0.000 1.948 122 A HA -0.089 4.229 4.320 -0.004 0.000 0.220 122 A C 2.141 179.532 177.584 -0.322 0.000 1.177 122 A CA 1.820 53.804 52.037 -0.087 0.000 0.636 122 A CB -0.900 18.037 19.000 -0.105 0.000 0.815 122 A HN 0.610 nan 8.150 nan 0.000 0.449 123 W N 0.454 121.385 121.300 -0.614 0.000 2.355 123 W HA -0.176 4.481 4.660 -0.004 0.000 0.309 123 W C 2.422 178.710 176.519 -0.385 0.000 1.206 123 W CA 1.998 58.970 57.345 -0.622 0.000 1.284 123 W CB -0.282 28.849 29.460 -0.548 0.000 1.145 123 W HN 0.438 nan 8.180 nan 0.000 0.502 124 A N 0.816 123.558 122.820 -0.131 0.000 1.902 124 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 124 A C 1.916 179.371 177.584 -0.214 0.000 1.181 124 A CA 1.880 53.828 52.037 -0.149 0.000 0.623 124 A CB -0.858 18.108 19.000 -0.057 0.000 0.818 124 A HN 0.281 nan 8.150 nan 0.000 0.443 125 R N -1.036 119.365 120.500 -0.164 0.000 2.081 125 R HA -0.100 4.237 4.340 -0.004 0.000 0.235 125 R C 2.051 178.121 176.300 -0.384 0.000 1.131 125 R CA 1.456 57.492 56.100 -0.107 0.000 0.960 125 R CB -0.557 29.820 30.300 0.128 0.000 0.856 125 R HN 0.515 nan 8.270 nan 0.000 0.436 126 L N 1.147 121.943 121.223 -0.710 0.000 2.056 126 L HA -0.112 4.226 4.340 -0.004 0.000 0.207 126 L C 1.551 177.977 176.870 -0.741 0.000 1.078 126 L CA 1.837 55.983 54.840 -1.156 0.000 0.749 126 L CB -0.426 40.902 42.059 -1.218 0.000 0.901 126 L HN 0.181 nan 8.230 nan 0.000 0.433 127 E N -0.399 119.422 120.200 -0.632 0.000 2.058 127 E HA -0.248 4.099 4.350 -0.004 0.000 0.194 127 E C 1.800 178.226 176.600 -0.289 0.000 0.997 127 E CA 1.475 57.612 56.400 -0.439 0.000 0.801 127 E CB -0.150 29.322 29.700 -0.380 0.000 0.746 127 E HN 0.562 nan 8.360 nan 0.000 0.450 128 D N 0.335 120.585 120.400 -0.250 0.000 2.104 128 D HA -0.161 4.476 4.640 -0.004 0.000 0.194 128 D C 2.058 178.276 176.300 -0.136 0.000 0.994 128 D CA 0.970 54.877 54.000 -0.156 0.000 0.830 128 D CB -0.189 40.548 40.800 -0.105 0.000 0.959 128 D HN 0.096 nan 8.370 nan 0.000 0.452 129 Q N 0.394 120.084 119.800 -0.183 0.000 2.119 129 Q HA -0.122 4.215 4.340 -0.004 0.000 0.201 129 Q C 2.053 177.991 176.000 -0.104 0.000 0.972 129 Q CA 0.710 56.446 55.803 -0.113 0.000 0.847 129 Q CB -0.248 28.428 28.738 -0.102 0.000 0.903 129 Q HN 0.562 nan 8.270 nan 0.000 0.433 130 E N 0.867 120.962 120.200 -0.175 0.000 2.077 130 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 130 E C 2.073 178.644 176.600 -0.048 0.000 0.989 130 E CA 0.788 57.130 56.400 -0.096 0.000 0.800 130 E CB 0.051 29.672 29.700 -0.132 0.000 0.746 130 E HN 0.172 nan 8.360 nan 0.000 0.452 131 R N 0.602 121.058 120.500 -0.074 0.000 2.092 131 R HA -0.082 4.255 4.340 -0.004 0.000 0.231 131 R C 2.144 178.420 176.300 -0.040 0.000 1.119 131 R CA 1.441 57.507 56.100 -0.057 0.000 0.970 131 R CB 0.065 30.315 30.300 -0.083 0.000 0.864 131 R HN 0.013 nan 8.270 nan 0.000 0.440 132 K N 0.383 120.762 120.400 -0.036 0.000 2.280 132 K HA -0.089 4.229 4.320 -0.004 0.000 0.202 132 K C 1.950 178.552 176.600 0.003 0.000 1.047 132 K CA 0.871 57.149 56.287 -0.016 0.000 0.942 132 K CB -0.034 32.462 32.500 -0.006 0.000 0.739 132 K HN 0.231 nan 8.250 nan 0.000 0.457 133 L N 0.385 121.614 121.223 0.011 0.000 2.079 133 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 133 L C 2.174 179.058 176.870 0.023 0.000 1.081 133 L CA 0.670 55.530 54.840 0.033 0.000 0.752 133 L CB -0.300 41.788 42.059 0.049 0.000 0.896 133 L HN 0.148 nan 8.230 nan 0.000 0.433 134 I N -0.012 120.561 120.570 0.004 0.000 2.916 134 I HA -0.226 3.942 4.170 -0.004 0.000 0.267 134 I C 1.570 177.684 176.117 -0.005 0.000 1.263 134 I CA 1.269 62.566 61.300 -0.005 0.000 1.471 134 I CB -0.447 37.537 38.000 -0.027 0.000 1.089 134 I HN 0.187 nan 8.210 nan 0.000 0.468 135 D N 0.217 120.616 120.400 -0.002 0.000 2.323 135 D HA 0.018 4.655 4.640 -0.004 0.000 0.209 135 D C 0.896 177.201 176.300 0.008 0.000 0.973 135 D CA 0.317 54.315 54.000 -0.002 0.000 0.874 135 D CB -0.025 40.772 40.800 -0.005 0.000 0.930 135 D HN 0.293 nan 8.370 nan 0.000 0.521 136 R N 0.538 121.049 120.500 0.018 0.000 2.537 136 R HA 0.309 4.647 4.340 -0.004 0.000 0.280 136 R C 1.240 177.554 176.300 0.023 0.000 1.058 136 R CA -0.088 56.028 56.100 0.026 0.000 1.057 136 R CB 0.844 31.169 30.300 0.041 0.000 0.973 136 R HN -0.065 nan 8.270 nan 0.000 0.438 137 A N 2.866 125.699 122.820 0.021 0.000 1.908 137 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 137 A C 1.248 178.845 177.584 0.023 0.000 1.181 137 A CA 1.926 53.974 52.037 0.018 0.000 0.627 137 A CB -0.290 18.719 19.000 0.016 0.000 0.818 137 A HN 0.862 nan 8.150 nan 0.000 0.445 138 D N -0.972 119.445 120.400 0.029 0.000 2.340 138 D HA 0.128 4.765 4.640 -0.004 0.000 0.220 138 D C 0.296 176.620 176.300 0.040 0.000 1.039 138 D CA 0.013 54.033 54.000 0.032 0.000 0.866 138 D CB -0.344 40.475 40.800 0.032 0.000 0.913 138 D HN 0.438 nan 8.370 nan 0.000 0.523 139 I N 1.629 122.225 120.570 0.043 0.000 2.307 139 I HA 0.088 4.255 4.170 -0.004 0.000 0.289 139 I C 0.837 176.980 176.117 0.042 0.000 1.021 139 I CA -0.374 60.958 61.300 0.052 0.000 1.224 139 I CB 1.586 39.621 38.000 0.059 0.000 1.376 139 I HN -0.056 nan 8.210 nan 0.000 0.470 140 S N 2.282 118.014 115.700 0.055 0.000 2.511 140 S HA 0.279 4.746 4.470 -0.004 0.000 0.214 140 S C 0.513 175.146 174.600 0.055 0.000 0.997 140 S CA -0.279 57.951 58.200 0.050 0.000 0.908 140 S CB 0.361 63.598 63.200 0.061 0.000 0.803 140 S HN 0.487 nan 8.310 nan 0.000 0.504 141 S N 0.172 115.912 115.700 0.068 0.000 2.537 141 S HA 0.651 5.118 4.470 -0.004 0.000 0.270 141 S C -1.429 173.154 174.600 -0.028 0.000 1.142 141 S CA -0.655 57.567 58.200 0.036 0.000 0.870 141 S CB 2.190 65.471 63.200 0.134 0.000 1.112 141 S HN 0.163 nan 8.310 nan 0.000 0.466 142 V N 2.894 122.730 119.914 -0.130 0.000 2.483 142 V HA 0.458 4.576 4.120 -0.004 0.000 0.297 142 V C -1.739 174.157 176.094 -0.329 0.000 1.027 142 V CA -0.557 61.658 62.300 -0.141 0.000 0.855 142 V CB 1.093 32.888 31.823 -0.047 0.000 0.995 142 V HN 0.885 nan 8.190 nan 0.000 0.424 143 Y N 2.336 122.368 120.300 -0.446 0.000 2.342 143 Y HA 0.635 5.183 4.550 -0.004 0.000 0.338 143 Y C 0.730 176.363 175.900 -0.445 0.000 0.965 143 Y CA -0.300 57.472 58.100 -0.547 0.000 1.159 143 Y CB 2.094 39.913 38.460 -1.068 0.000 1.157 143 Y HN 0.570 nan 8.280 nan 0.000 0.486 144 T N 3.416 117.783 114.554 -0.311 0.000 2.887 144 T HA 0.675 5.022 4.350 -0.004 0.000 0.288 144 T C -0.991 173.560 174.700 -0.248 0.000 1.021 144 T CA -0.722 61.173 62.100 -0.343 0.000 1.000 144 T CB 1.619 70.061 68.868 -0.709 0.000 1.034 144 T HN 0.233 nan 8.240 nan 0.000 0.467 145 V N 1.977 121.930 119.914 0.066 0.000 2.588 145 V HA 0.769 4.886 4.120 -0.004 0.000 0.304 145 V C -0.010 176.232 176.094 0.247 0.000 1.042 145 V CA -0.616 61.813 62.300 0.216 0.000 0.877 145 V CB 1.921 33.927 31.823 0.304 0.000 0.996 145 V HN 0.977 nan 8.190 nan 0.000 0.425 146 T N 2.538 117.139 114.554 0.079 0.000 2.896 146 T HA 0.912 5.259 4.350 -0.004 0.000 0.297 146 T C -0.273 173.975 174.700 -0.755 0.000 1.108 146 T CA 0.274 62.196 62.100 -0.298 0.000 1.004 146 T CB 1.915 70.871 68.868 0.147 0.000 1.159 146 T HN 1.277 nan 8.240 nan 0.000 0.499 147 G N 2.537 110.468 108.800 -1.448 0.000 2.495 147 G HA2 0.685 4.642 3.960 -0.004 0.000 0.294 147 G HA3 0.685 4.642 3.960 -0.004 0.000 0.294 147 G C -3.433 171.000 174.900 -0.779 0.000 1.397 147 G CA -0.861 43.710 45.100 -0.882 0.000 0.790 147 G HN 0.628 nan 8.290 nan 0.000 0.486 148 P HA 0.735 nan 4.420 nan 0.000 0.292 148 P C -1.000 176.182 177.300 -0.197 0.000 1.304 148 P CA -0.711 62.113 63.100 -0.461 0.000 0.848 148 P CB 2.551 33.889 31.700 -0.603 0.000 1.260 149 L N -0.181 120.755 121.223 -0.479 0.000 2.371 149 L HA 0.463 4.800 4.340 -0.004 0.000 0.262 149 L C -0.961 175.540 176.870 -0.615 0.000 1.006 149 L CA -0.870 53.811 54.840 -0.265 0.000 0.818 149 L CB 2.178 44.211 42.059 -0.044 0.000 1.354 149 L HN 0.352 nan 8.230 nan 0.000 0.415 150 Y N 0.546 120.856 120.300 0.018 0.000 2.646 150 Y HA 0.290 4.838 4.550 -0.004 0.000 0.334 150 Y C 0.479 176.382 175.900 0.005 0.000 1.004 150 Y CA -0.510 57.590 58.100 -0.000 0.000 1.301 150 Y CB 1.187 39.661 38.460 0.024 0.000 1.093 150 Y HN 0.558 nan 8.280 nan 0.000 0.530 151 E N 1.823 122.071 120.200 0.081 0.000 2.399 151 E HA 0.169 4.517 4.350 -0.004 0.000 0.205 151 E C 0.260 176.891 176.600 0.052 0.000 0.906 151 E CA 0.015 56.452 56.400 0.063 0.000 0.998 151 E CB 0.887 30.609 29.700 0.037 0.000 1.002 151 E HN 0.537 nan 8.360 nan 0.000 0.501 152 R N 0.856 121.383 120.500 0.045 0.000 2.774 152 R HA 0.345 4.682 4.340 -0.004 0.000 0.272 152 R C -1.368 174.955 176.300 0.038 0.000 1.000 152 R CA -0.896 55.225 56.100 0.036 0.000 0.906 152 R CB 0.942 31.257 30.300 0.025 0.000 1.227 152 R HN -0.268 nan 8.270 nan 0.000 0.468 153 D N 1.853 122.269 120.400 0.028 0.000 2.434 153 D HA 0.014 4.651 4.640 -0.004 0.000 0.252 153 D C 0.277 176.589 176.300 0.020 0.000 1.185 153 D CA 0.139 54.152 54.000 0.022 0.000 0.886 153 D CB 0.763 41.568 40.800 0.008 0.000 1.148 153 D HN 0.517 nan 8.370 nan 0.000 0.483 154 M N 2.593 122.208 119.600 0.025 0.000 2.356 154 M HA 0.285 4.763 4.480 -0.004 0.000 0.262 154 M C 0.957 177.270 176.300 0.022 0.000 1.097 154 M CA 0.123 55.435 55.300 0.020 0.000 0.991 154 M CB -0.425 32.185 32.600 0.016 0.000 1.450 154 M HN 0.631 nan 8.290 nan 0.000 0.495 155 G N 1.602 110.412 108.800 0.016 0.000 2.582 155 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.222 155 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.222 155 G C -0.856 174.062 174.900 0.029 0.000 1.311 155 G CA -0.916 44.193 45.100 0.016 0.000 0.915 155 G HN 0.189 nan 8.290 nan 0.000 0.528 156 K N -0.728 119.708 120.400 0.060 0.000 2.477 156 K HA 0.622 4.939 4.320 -0.004 0.000 0.255 156 K C 0.046 176.765 176.600 0.199 0.000 0.952 156 K CA -0.922 55.465 56.287 0.167 0.000 0.826 156 K CB 1.736 34.272 32.500 0.060 0.000 1.331 156 K HN 0.581 nan 8.250 nan 0.000 0.437 157 L N 4.093 125.491 121.223 0.290 0.000 2.455 157 L HA 0.100 4.438 4.340 -0.004 0.000 0.272 157 L C -0.897 175.967 176.870 -0.011 0.000 1.174 157 L CA -1.019 53.798 54.840 -0.038 0.000 0.869 157 L CB 0.378 42.211 42.059 -0.376 0.000 1.130 157 L HN 0.388 nan 8.230 nan 0.000 0.474 158 P HA -0.044 nan 4.420 nan 0.000 0.229 158 P C 0.989 178.273 177.300 -0.027 0.000 1.160 158 P CA 0.652 63.746 63.100 -0.011 0.000 0.777 158 P CB 0.349 32.044 31.700 -0.008 0.000 0.814 159 G N -1.191 107.573 108.800 -0.061 0.000 3.371 159 G HA2 0.129 4.087 3.960 -0.004 0.000 0.248 159 G HA3 0.129 4.087 3.960 -0.004 0.000 0.248 159 G C 0.013 174.870 174.900 -0.071 0.000 1.161 159 G CA 0.195 45.261 45.100 -0.056 0.000 0.796 159 G HN 0.325 nan 8.290 nan 0.000 0.539 160 T N -2.746 111.762 114.554 -0.076 0.000 2.900 160 T HA 0.518 4.865 4.350 -0.004 0.000 0.303 160 T C 0.552 175.244 174.700 -0.013 0.000 1.142 160 T CA 0.638 62.694 62.100 -0.073 0.000 1.007 160 T CB 1.736 70.506 68.868 -0.163 0.000 1.156 160 T HN 0.158 nan 8.240 nan 0.000 0.490 161 Q N 1.846 121.640 119.800 -0.009 0.000 2.247 161 Q HA 0.361 4.698 4.340 -0.004 0.000 0.211 161 Q C 0.642 176.653 176.000 0.020 0.000 0.861 161 Q CA 0.351 56.159 55.803 0.009 0.000 0.949 161 Q CB -0.208 28.527 28.738 -0.005 0.000 1.115 161 Q HN 0.687 nan 8.270 nan 0.000 0.507 162 K N 0.850 121.262 120.400 0.020 0.000 2.355 162 K HA 0.545 4.862 4.320 -0.004 0.000 0.270 162 K C -0.066 176.604 176.600 0.118 0.000 1.003 162 K CA 0.113 56.416 56.287 0.027 0.000 0.957 162 K CB 1.218 33.706 32.500 -0.019 0.000 0.939 162 K HN 0.481 nan 8.250 nan 0.000 0.482 163 A N 4.270 127.110 122.820 0.034 0.000 2.409 163 A HA 0.180 4.497 4.320 -0.004 0.000 0.267 163 A C -0.360 177.225 177.584 0.002 0.000 1.127 163 A CA -0.092 51.931 52.037 -0.024 0.000 0.795 163 A CB -0.027 18.938 19.000 -0.058 0.000 1.061 163 A HN 0.903 nan 8.150 nan 0.000 0.502 164 H N -0.373 118.647 119.070 -0.084 0.000 3.014 164 H HA 0.652 5.205 4.556 -0.004 0.000 0.337 164 H C -1.668 173.666 175.328 0.009 0.000 1.320 164 H CA -0.784 55.206 56.048 -0.097 0.000 1.128 164 H CB 1.000 30.689 29.762 -0.121 0.000 1.862 164 H HN 0.335 nan 8.280 nan 0.000 0.536 165 T N 2.697 117.317 114.554 0.109 0.000 2.906 165 T HA 0.352 4.700 4.350 -0.004 0.000 0.302 165 T C 0.573 175.564 174.700 0.485 0.000 1.002 165 T CA -0.615 61.558 62.100 0.122 0.000 0.988 165 T CB 0.536 69.363 68.868 -0.068 0.000 0.972 165 T HN 0.392 nan 8.240 nan 0.000 0.447 166 I N 5.154 125.939 120.570 0.357 0.000 2.533 166 I HA 0.182 4.350 4.170 -0.004 0.000 0.284 166 I C -1.966 174.233 176.117 0.138 0.000 1.109 166 I CA -2.035 59.401 61.300 0.227 0.000 1.412 166 I CB 0.625 38.695 38.000 0.118 0.000 1.396 166 I HN 0.283 nan 8.210 nan 0.000 0.543 167 P HA 0.003 nan 4.420 nan 0.000 0.269 167 P C 0.227 177.308 177.300 -0.366 0.000 1.215 167 P CA -0.074 62.724 63.100 -0.505 0.000 0.780 167 P CB 0.621 31.771 31.700 -0.917 0.000 0.898 168 S N 0.466 115.955 115.700 -0.351 0.000 2.524 168 S HA 0.553 5.021 4.470 -0.004 0.000 0.215 168 S C 0.494 174.959 174.600 -0.224 0.000 0.986 168 S CA 0.179 58.263 58.200 -0.192 0.000 0.911 168 S CB -0.007 63.145 63.200 -0.079 0.000 0.805 168 S HN 0.631 nan 8.310 nan 0.000 0.501 169 A N 0.001 122.562 122.820 -0.433 0.000 2.586 169 A HA 0.755 5.073 4.320 -0.004 0.000 0.290 169 A C -2.149 175.068 177.584 -0.612 0.000 1.086 169 A CA -0.862 50.999 52.037 -0.294 0.000 0.665 169 A CB 0.654 19.625 19.000 -0.048 0.000 1.279 169 A HN 0.298 nan 8.150 nan 0.000 0.423 170 Y N -0.038 120.262 120.300 0.001 0.000 2.524 170 Y HA 0.722 5.270 4.550 -0.004 0.000 0.347 170 Y C -0.420 175.666 175.900 0.309 0.000 1.005 170 Y CA -0.500 57.554 58.100 -0.077 0.000 1.025 170 Y CB 1.784 39.944 38.460 -0.500 0.000 1.275 170 Y HN 0.879 nan 8.280 nan 0.000 0.460 171 W N 1.193 122.774 121.300 0.469 0.000 3.031 171 W HA 0.808 5.465 4.660 -0.004 0.000 0.337 171 W C -1.931 174.895 176.519 0.512 0.000 1.187 171 W CA -1.219 56.396 57.345 0.451 0.000 1.166 171 W CB 2.055 31.651 29.460 0.228 0.000 1.437 171 W HN 0.542 nan 8.180 nan 0.000 0.551 172 K N 1.686 122.524 120.400 0.730 0.000 2.553 172 K HA 0.498 4.816 4.320 -0.004 0.000 0.250 172 K C -2.133 174.796 176.600 0.548 0.000 0.953 172 K CA -0.536 56.069 56.287 0.530 0.000 0.800 172 K CB 2.712 35.399 32.500 0.311 0.000 1.243 172 K HN 0.399 nan 8.250 nan 0.000 0.435 173 V N 5.989 126.187 119.914 0.473 0.000 2.448 173 V HA 0.562 4.680 4.120 -0.004 0.000 0.295 173 V C -0.472 175.867 176.094 0.409 0.000 1.025 173 V CA -0.653 61.863 62.300 0.360 0.000 0.859 173 V CB 1.438 33.337 31.823 0.128 0.000 0.988 173 V HN 0.652 nan 8.190 nan 0.000 0.431 174 I N 5.691 126.554 120.570 0.488 0.000 2.647 174 I HA 0.684 4.851 4.170 -0.004 0.000 0.295 174 I C -0.892 175.567 176.117 0.571 0.000 1.078 174 I CA -0.575 60.974 61.300 0.416 0.000 1.048 174 I CB 2.091 40.278 38.000 0.312 0.000 1.239 174 I HN 0.678 nan 8.210 nan 0.000 0.421 175 F N 5.000 125.162 119.950 0.354 0.000 2.643 175 F HA 0.848 5.372 4.527 -0.004 0.000 0.314 175 F C -1.100 174.835 175.800 0.225 0.000 1.096 175 F CA -1.165 56.995 58.000 0.266 0.000 0.953 175 F CB 1.129 40.175 39.000 0.077 0.000 1.345 175 F HN 0.321 nan 8.300 nan 0.000 0.468 176 I N -0.139 120.643 120.570 0.354 0.000 2.750 176 I HA 0.661 4.828 4.170 -0.004 0.000 0.308 176 I C 0.090 176.393 176.117 0.309 0.000 1.016 176 I CA -0.889 60.542 61.300 0.218 0.000 1.098 176 I CB 1.586 39.694 38.000 0.179 0.000 1.279 176 I HN 0.848 nan 8.210 nan 0.000 0.454 177 N N 2.797 121.637 118.700 0.234 0.000 2.869 177 N HA -0.335 4.402 4.740 -0.004 0.000 0.185 177 N C 0.577 176.270 175.510 0.304 0.000 0.446 177 N CA 2.580 55.769 53.050 0.232 0.000 1.773 177 N CB -1.229 37.339 38.487 0.134 0.000 1.411 177 N HN 0.934 nan 8.380 nan 0.000 0.389 178 N N -0.658 118.173 118.700 0.219 0.000 2.571 178 N HA 0.326 5.063 4.740 -0.004 0.000 0.195 178 N C -0.382 175.136 175.510 0.013 0.000 1.040 178 N CA 0.713 53.833 53.050 0.118 0.000 0.890 178 N CB 0.806 39.302 38.487 0.016 0.000 1.233 178 N HN 0.414 nan 8.380 nan 0.000 0.435 179 S N -1.213 114.391 115.700 -0.160 0.000 2.580 179 S HA 0.273 4.740 4.470 -0.004 0.000 0.281 179 S C -2.624 171.522 174.600 -0.757 0.000 1.129 179 S CA -1.072 56.703 58.200 -0.708 0.000 0.862 179 S CB 1.153 64.065 63.200 -0.480 0.000 1.090 179 S HN -0.190 nan 8.310 nan 0.000 0.451 180 P HA 0.077 nan 4.420 nan 0.000 0.222 180 P C 1.275 178.302 177.300 -0.456 0.000 1.147 180 P CA 1.283 63.864 63.100 -0.864 0.000 0.790 180 P CB -0.032 30.654 31.700 -1.690 0.000 0.780 181 A N -0.352 122.193 122.820 -0.459 0.000 2.024 181 A HA -0.119 4.198 4.320 -0.004 0.000 0.220 181 A C 1.934 179.430 177.584 -0.146 0.000 1.164 181 A CA 2.350 54.233 52.037 -0.256 0.000 0.643 181 A CB -1.185 17.671 19.000 -0.239 0.000 0.806 181 A HN 0.258 nan 8.150 nan 0.000 0.451 182 V N -4.885 114.940 119.914 -0.149 0.000 3.426 182 V HA 0.311 4.428 4.120 -0.004 0.000 0.279 182 V C 0.042 176.084 176.094 -0.087 0.000 1.544 182 V CA -0.081 62.164 62.300 -0.092 0.000 1.017 182 V CB -0.831 30.938 31.823 -0.090 0.000 0.821 182 V HN 0.345 nan 8.190 nan 0.000 0.432 183 N N 0.512 119.166 118.700 -0.077 0.000 2.384 183 N HA 0.518 5.255 4.740 -0.004 0.000 0.301 183 N C -0.864 174.692 175.510 0.077 0.000 1.133 183 N CA -0.778 52.237 53.050 -0.059 0.000 0.853 183 N CB 0.684 39.196 38.487 0.041 0.000 1.241 183 N HN 0.231 nan 8.380 nan 0.000 0.502 184 H N 0.862 119.996 119.070 0.105 0.000 2.948 184 H HA 0.049 4.603 4.556 -0.005 0.000 0.351 184 H C -0.583 174.858 175.328 0.188 0.000 1.079 184 H CA 0.468 56.548 56.048 0.053 0.000 1.407 184 H CB 0.050 29.829 29.762 0.028 0.000 1.373 184 H HN 0.568 nan 8.280 nan 0.000 0.605 185 Y N -1.292 119.180 120.300 0.286 0.000 2.677 185 Y HA 0.763 5.310 4.550 -0.004 0.000 0.334 185 Y C -1.232 174.817 175.900 0.249 0.000 1.154 185 Y CA -1.330 56.962 58.100 0.321 0.000 1.070 185 Y CB 0.905 39.583 38.460 0.363 0.000 1.294 185 Y HN 0.750 nan 8.280 nan 0.000 0.475 186 A N 0.703 123.810 122.820 0.478 0.000 2.612 186 A HA 0.960 5.277 4.320 -0.004 0.000 0.293 186 A C -1.821 175.879 177.584 0.193 0.000 1.075 186 A CA -0.419 51.731 52.037 0.188 0.000 0.680 186 A CB 1.200 20.276 19.000 0.126 0.000 1.279 186 A HN 1.945 nan 8.150 nan 0.000 0.411 187 A N 0.379 123.129 122.820 -0.118 0.000 2.488 187 A HA 0.854 5.171 4.320 -0.004 0.000 0.298 187 A C -1.494 175.922 177.584 -0.281 0.000 1.044 187 A CA -0.355 51.669 52.037 -0.022 0.000 0.693 187 A CB 0.734 19.741 19.000 0.011 0.000 1.272 187 A HN 1.053 nan 8.150 nan 0.000 0.402 188 F N 0.589 120.650 119.950 0.187 0.000 2.588 188 F HA 0.783 5.307 4.527 -0.004 0.000 0.314 188 F C -0.314 175.548 175.800 0.102 0.000 1.069 188 F CA -0.774 57.276 58.000 0.084 0.000 0.931 188 F CB 2.467 41.533 39.000 0.109 0.000 1.260 188 F HN 0.555 nan 8.300 nan 0.000 0.465 189 L N 2.881 124.155 121.223 0.085 0.000 2.516 189 L HA 0.594 4.931 4.340 -0.004 0.000 0.267 189 L C -2.002 174.838 176.870 -0.049 0.000 0.957 189 L CA -0.344 54.601 54.840 0.175 0.000 0.860 189 L CB 1.232 43.414 42.059 0.205 0.000 1.265 189 L HN 0.518 nan 8.230 nan 0.000 0.403 190 F N 2.877 123.007 119.950 0.300 0.000 2.482 190 F HA 0.411 4.935 4.527 -0.004 0.000 0.331 190 F C 0.384 176.231 175.800 0.079 0.000 1.115 190 F CA -0.640 57.409 58.000 0.081 0.000 0.955 190 F CB 1.522 40.526 39.000 0.006 0.000 1.136 190 F HN 0.398 nan 8.300 nan 0.000 0.452 191 D N 2.077 122.602 120.400 0.209 0.000 2.339 191 D HA 0.019 4.657 4.640 -0.004 0.000 0.245 191 D C 0.816 177.180 176.300 0.106 0.000 1.115 191 D CA -0.072 54.006 54.000 0.130 0.000 0.917 191 D CB 1.255 42.127 40.800 0.120 0.000 1.192 191 D HN 0.587 nan 8.370 nan 0.000 0.428 192 Q N 1.934 121.769 119.800 0.057 0.000 2.197 192 Q HA -0.182 4.155 4.340 -0.004 0.000 0.207 192 Q C 0.882 176.901 176.000 0.031 0.000 0.984 192 Q CA 1.293 57.125 55.803 0.047 0.000 0.869 192 Q CB -0.251 28.493 28.738 0.010 0.000 0.906 192 Q HN 0.555 nan 8.270 nan 0.000 0.426 193 N N 0.329 119.055 118.700 0.044 0.000 2.421 193 N HA -0.004 4.733 4.740 -0.004 0.000 0.201 193 N C -0.515 175.034 175.510 0.065 0.000 1.198 193 N CA -0.242 52.837 53.050 0.047 0.000 0.838 193 N CB 0.289 38.807 38.487 0.052 0.000 1.011 193 N HN -0.003 nan 8.380 nan 0.000 0.463 194 T N 2.725 117.312 114.554 0.056 0.000 2.853 194 T HA 0.104 4.451 4.350 -0.004 0.000 0.298 194 T C -2.178 172.557 174.700 0.057 0.000 0.978 194 T CA -0.949 61.188 62.100 0.062 0.000 1.152 194 T CB 0.815 69.661 68.868 -0.036 0.000 0.914 194 T HN 0.038 nan 8.240 nan 0.000 0.539 195 P HA 0.124 nan 4.420 nan 0.000 0.268 195 P C 0.805 178.144 177.300 0.065 0.000 1.208 195 P CA -0.415 62.734 63.100 0.082 0.000 0.777 195 P CB 0.650 32.414 31.700 0.107 0.000 0.875 196 K N 2.224 122.651 120.400 0.044 0.000 2.113 196 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 196 K C 1.742 178.372 176.600 0.050 0.000 1.047 196 K CA 2.168 58.474 56.287 0.032 0.000 0.928 196 K CB -1.017 31.497 32.500 0.023 0.000 0.716 196 K HN 0.642 nan 8.250 nan 0.000 0.446 197 G N -1.011 107.829 108.800 0.066 0.000 3.233 197 G HA2 0.310 4.268 3.960 -0.004 0.000 0.227 197 G HA3 0.310 4.268 3.960 -0.004 0.000 0.227 197 G C -0.068 174.899 174.900 0.112 0.000 1.175 197 G CA 0.147 45.292 45.100 0.075 0.000 0.781 197 G HN 0.446 nan 8.290 nan 0.000 0.542 198 A N 0.593 123.506 122.820 0.156 0.000 2.498 198 A HA 0.369 4.687 4.320 -0.004 0.000 0.239 198 A C -0.042 177.711 177.584 0.282 0.000 1.068 198 A CA -0.092 52.103 52.037 0.264 0.000 0.766 198 A CB 0.370 19.600 19.000 0.383 0.000 1.003 198 A HN 0.204 nan 8.150 nan 0.000 0.497 199 D N 1.924 122.501 120.400 0.295 0.000 2.313 199 D HA 0.255 4.892 4.640 -0.004 0.000 0.239 199 D C 0.898 177.425 176.300 0.379 0.000 1.142 199 D CA -0.596 53.514 54.000 0.184 0.000 0.847 199 D CB 0.132 40.959 40.800 0.045 0.000 1.082 199 D HN 0.403 nan 8.370 nan 0.000 0.480 200 F N 2.353 122.554 119.950 0.417 0.000 2.250 200 F HA -0.140 4.384 4.527 -0.005 0.000 0.301 200 F C 1.806 177.959 175.800 0.589 0.000 1.077 200 F CA 0.234 58.602 58.000 0.614 0.000 1.348 200 F CB -1.126 38.043 39.000 0.283 0.000 1.040 200 F HN 0.319 nan 8.300 nan 0.000 0.509 201 c N 1.068 119.531 118.600 -0.228 0.000 2.419 201 c HA -0.154 4.414 4.570 -0.004 0.000 0.283 201 c C 2.462 176.603 174.090 0.084 0.000 1.373 201 c CA 1.086 57.396 56.329 -0.031 0.000 1.781 201 c CB -1.679 40.687 42.510 -0.240 0.000 1.886 201 c HN 0.606 nan 8.230 nan 0.000 0.520 202 Q N -0.599 119.204 119.800 0.006 0.000 2.482 202 Q HA 0.048 4.386 4.340 -0.004 0.000 0.209 202 Q C 0.392 176.037 176.000 -0.592 0.000 0.961 202 Q CA 0.789 56.395 55.803 -0.328 0.000 0.945 202 Q CB -0.062 28.334 28.738 -0.570 0.000 1.012 202 Q HN 0.703 nan 8.270 nan 0.000 0.515 203 F N 0.226 120.259 119.950 0.137 0.000 2.791 203 F HA 0.291 4.815 4.527 -0.004 0.000 0.308 203 F C 0.184 175.995 175.800 0.017 0.000 1.138 203 F CA -0.740 57.264 58.000 0.007 0.000 1.294 203 F CB 0.433 39.251 39.000 -0.304 0.000 0.975 203 F HN -0.204 nan 8.300 nan 0.000 0.512 204 R N 1.261 121.806 120.500 0.075 0.000 2.491 204 R HA 0.493 4.831 4.340 -0.004 0.000 0.283 204 R C -0.076 176.161 176.300 -0.105 0.000 1.072 204 R CA -0.134 55.867 56.100 -0.164 0.000 1.048 204 R CB 1.034 31.223 30.300 -0.184 0.000 0.983 204 R HN 0.185 nan 8.270 nan 0.000 0.450 205 V N -1.652 118.189 119.914 -0.123 0.000 3.103 205 V HA 0.606 4.723 4.120 -0.004 0.000 0.311 205 V C -0.027 176.034 176.094 -0.055 0.000 1.322 205 V CA -1.075 61.190 62.300 -0.058 0.000 1.063 205 V CB 1.819 33.633 31.823 -0.016 0.000 1.090 205 V HN 0.851 nan 8.190 nan 0.000 0.462 206 T N -1.916 112.613 114.554 -0.042 0.000 2.902 206 T HA 0.562 4.909 4.350 -0.004 0.000 0.280 206 T C 0.872 175.517 174.700 -0.092 0.000 0.992 206 T CA 0.018 62.098 62.100 -0.033 0.000 1.015 206 T CB 1.509 70.360 68.868 -0.029 0.000 1.044 206 T HN 0.721 nan 8.240 nan 0.000 0.520 207 V N 0.913 120.745 119.914 -0.138 0.000 2.548 207 V HA -0.076 4.042 4.120 -0.004 0.000 0.249 207 V C 2.488 178.421 176.094 -0.267 0.000 1.055 207 V CA 2.060 64.186 62.300 -0.289 0.000 1.065 207 V CB -0.987 30.544 31.823 -0.487 0.000 0.681 207 V HN 1.077 nan 8.190 nan 0.000 0.462 208 D N 0.440 120.734 120.400 -0.178 0.000 2.104 208 D HA -0.272 4.365 4.640 -0.004 0.000 0.194 208 D C 2.177 178.389 176.300 -0.148 0.000 0.994 208 D CA 1.847 55.757 54.000 -0.149 0.000 0.830 208 D CB -0.110 40.634 40.800 -0.093 0.000 0.959 208 D HN 0.563 nan 8.370 nan 0.000 0.452 209 E N -0.324 119.802 120.200 -0.124 0.000 2.085 209 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 209 E C 2.288 178.792 176.600 -0.159 0.000 0.994 209 E CA 1.093 57.428 56.400 -0.108 0.000 0.801 209 E CB -0.199 29.457 29.700 -0.072 0.000 0.743 209 E HN 0.441 nan 8.360 nan 0.000 0.453 210 I N 1.010 121.436 120.570 -0.240 0.000 2.179 210 I HA -0.276 3.892 4.170 -0.004 0.000 0.242 210 I C 2.441 178.300 176.117 -0.429 0.000 1.088 210 I CA 1.445 62.497 61.300 -0.413 0.000 1.357 210 I CB -0.306 37.323 38.000 -0.618 0.000 1.051 210 I HN 0.186 nan 8.210 nan 0.000 0.409 211 E N 0.704 120.684 120.200 -0.368 0.000 2.058 211 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 211 E C 2.155 178.647 176.600 -0.180 0.000 0.997 211 E CA 1.082 57.311 56.400 -0.285 0.000 0.801 211 E CB -0.047 29.509 29.700 -0.240 0.000 0.746 211 E HN 0.313 nan 8.360 nan 0.000 0.450 212 K N 0.621 120.934 120.400 -0.144 0.000 2.097 212 K HA -0.108 4.209 4.320 -0.004 0.000 0.206 212 K C 1.996 178.554 176.600 -0.070 0.000 1.049 212 K CA 1.064 57.297 56.287 -0.090 0.000 0.933 212 K CB -0.188 32.268 32.500 -0.073 0.000 0.717 212 K HN 0.104 nan 8.250 nan 0.000 0.442 213 R N 0.098 120.544 120.500 -0.090 0.000 2.276 213 R HA 0.008 4.345 4.340 -0.004 0.000 0.196 213 R C 1.757 178.042 176.300 -0.025 0.000 0.961 213 R CA 1.190 57.261 56.100 -0.048 0.000 1.024 213 R CB 0.186 30.458 30.300 -0.045 0.000 0.940 213 R HN 0.310 nan 8.270 nan 0.000 0.480 214 T N -4.919 109.593 114.554 -0.070 0.000 2.969 214 T HA 0.221 4.568 4.350 -0.004 0.000 0.250 214 T C 1.424 176.147 174.700 0.038 0.000 1.021 214 T CA 0.448 62.553 62.100 0.008 0.000 1.003 214 T CB 1.036 69.874 68.868 -0.051 0.000 1.040 214 T HN 0.239 nan 8.240 nan 0.000 0.492 215 G N 1.498 110.290 108.800 -0.014 0.000 2.143 215 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.249 215 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.249 215 G C -0.119 174.785 174.900 0.007 0.000 0.981 215 G CA 0.307 45.411 45.100 0.007 0.000 0.665 215 G HN 0.630 nan 8.290 nan 0.000 0.528 216 L N -0.262 120.940 121.223 -0.035 0.000 2.358 216 L HA 0.754 5.092 4.340 -0.004 0.000 0.268 216 L C 0.578 177.375 176.870 -0.122 0.000 1.032 216 L CA -1.242 53.573 54.840 -0.042 0.000 0.805 216 L CB 1.646 43.675 42.059 -0.050 0.000 1.253 216 L HN 0.016 nan 8.230 nan 0.000 0.452 217 I N 2.016 122.514 120.570 -0.120 0.000 2.411 217 I HA 0.339 4.506 4.170 -0.004 0.000 0.284 217 I C -0.335 175.664 176.117 -0.197 0.000 1.012 217 I CA -0.266 60.946 61.300 -0.146 0.000 1.119 217 I CB 1.645 39.593 38.000 -0.085 0.000 1.261 217 I HN 0.380 nan 8.210 nan 0.000 0.448 218 I N 5.561 125.957 120.570 -0.290 0.000 2.612 218 I HA 0.151 4.319 4.170 -0.004 0.000 0.295 218 I C -0.307 175.711 176.117 -0.164 0.000 1.011 218 I CA -0.116 60.967 61.300 -0.363 0.000 1.326 218 I CB 0.460 38.081 38.000 -0.632 0.000 1.427 218 I HN 0.577 nan 8.210 nan 0.000 0.537 219 W N 3.930 125.144 121.300 -0.144 0.000 6.351 219 W HA -0.246 4.411 4.660 -0.005 0.000 0.403 219 W C 1.146 177.576 176.519 -0.148 0.000 1.540 219 W CA 0.400 57.656 57.345 -0.149 0.000 1.055 219 W CB -2.176 27.168 29.460 -0.194 0.000 2.721 219 W HN 0.676 nan 8.180 nan 0.000 1.542 220 A N -0.263 122.585 122.820 0.047 0.000 2.216 220 A HA 0.262 4.579 4.320 -0.004 0.000 0.214 220 A C 2.130 179.712 177.584 -0.004 0.000 1.160 220 A CA 1.566 53.603 52.037 0.001 0.000 0.725 220 A CB -0.352 18.632 19.000 -0.027 0.000 0.784 220 A HN 0.561 nan 8.150 nan 0.000 0.472 221 G N -0.962 107.833 108.800 -0.008 0.000 3.088 221 G HA2 0.378 4.336 3.960 -0.004 0.000 0.217 221 G HA3 0.378 4.336 3.960 -0.004 0.000 0.217 221 G C 0.431 175.298 174.900 -0.055 0.000 1.159 221 G CA -0.341 44.741 45.100 -0.030 0.000 0.760 221 G HN 0.377 nan 8.290 nan 0.000 0.550 222 L N 0.913 122.101 121.223 -0.059 0.000 2.436 222 L HA 0.269 4.607 4.340 -0.004 0.000 0.265 222 L C -1.945 174.887 176.870 -0.063 0.000 1.168 222 L CA -1.758 53.028 54.840 -0.090 0.000 0.815 222 L CB 0.986 42.985 42.059 -0.101 0.000 1.109 222 L HN -0.099 nan 8.230 nan 0.000 0.462 223 P HA -0.016 nan 4.420 nan 0.000 0.267 223 P C -0.166 177.108 177.300 -0.044 0.000 1.200 223 P CA -0.106 62.963 63.100 -0.052 0.000 0.772 223 P CB 0.521 32.187 31.700 -0.057 0.000 0.855 224 D N 1.350 121.730 120.400 -0.033 0.000 2.123 224 D HA -0.193 4.445 4.640 -0.004 0.000 0.196 224 D C 1.426 177.709 176.300 -0.029 0.000 0.992 224 D CA 1.442 55.425 54.000 -0.028 0.000 0.833 224 D CB -0.457 40.329 40.800 -0.023 0.000 0.954 224 D HN 0.578 nan 8.370 nan 0.000 0.455 225 D N 0.749 121.132 120.400 -0.030 0.000 2.178 225 D HA -0.113 4.524 4.640 -0.004 0.000 0.202 225 D C 2.057 178.339 176.300 -0.031 0.000 0.974 225 D CA 0.618 54.602 54.000 -0.027 0.000 0.841 225 D CB -0.388 40.398 40.800 -0.024 0.000 0.953 225 D HN 0.117 nan 8.370 nan 0.000 0.478 226 V N 1.057 120.945 119.914 -0.044 0.000 2.358 226 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 226 V C 2.808 178.874 176.094 -0.046 0.000 1.047 226 V CA 1.654 63.920 62.300 -0.057 0.000 1.035 226 V CB -0.632 31.135 31.823 -0.094 0.000 0.658 226 V HN 0.190 nan 8.190 nan 0.000 0.452 227 Q N -0.176 119.603 119.800 -0.035 0.000 2.050 227 Q HA -0.185 4.152 4.340 -0.004 0.000 0.202 227 Q C 2.469 178.457 176.000 -0.020 0.000 0.980 227 Q CA 1.820 57.614 55.803 -0.014 0.000 0.840 227 Q CB -0.415 28.315 28.738 -0.015 0.000 0.898 227 Q HN 0.667 nan 8.270 nan 0.000 0.424 228 A N 1.152 123.958 122.820 -0.022 0.000 1.877 228 A HA -0.224 4.094 4.320 -0.004 0.000 0.216 228 A C 2.285 179.861 177.584 -0.012 0.000 1.186 228 A CA 2.078 54.104 52.037 -0.020 0.000 0.620 228 A CB -0.672 18.317 19.000 -0.018 0.000 0.822 228 A HN 0.479 nan 8.150 nan 0.000 0.443 229 S N -0.397 115.299 115.700 -0.008 0.000 2.395 229 S HA 0.053 4.521 4.470 -0.004 0.000 0.225 229 S C 1.793 176.409 174.600 0.026 0.000 1.027 229 S CA 1.216 59.420 58.200 0.007 0.000 0.965 229 S CB -0.546 62.658 63.200 0.007 0.000 0.812 229 S HN 0.417 nan 8.310 nan 0.000 0.482 230 L N 0.541 121.773 121.223 0.015 0.000 2.270 230 L HA 0.212 4.549 4.340 -0.004 0.000 0.210 230 L C 2.456 179.339 176.870 0.022 0.000 1.104 230 L CA 0.662 55.524 54.840 0.036 0.000 0.804 230 L CB -0.342 41.677 42.059 -0.067 0.000 0.937 230 L HN 0.236 nan 8.230 nan 0.000 0.450 231 K N -0.256 120.138 120.400 -0.010 0.000 2.362 231 K HA -0.023 4.295 4.320 -0.004 0.000 0.200 231 K C 1.571 178.154 176.600 -0.029 0.000 1.046 231 K CA 0.740 56.997 56.287 -0.049 0.000 0.952 231 K CB 0.072 32.518 32.500 -0.089 0.000 0.753 231 K HN 0.079 nan 8.250 nan 0.000 0.466 232 S N 0.398 116.101 115.700 0.004 0.000 2.554 232 S HA 0.080 4.548 4.470 -0.004 0.000 0.226 232 S C -0.167 174.456 174.600 0.039 0.000 0.980 232 S CA -0.204 57.999 58.200 0.006 0.000 0.939 232 S CB 0.283 63.481 63.200 -0.004 0.000 0.832 232 S HN 0.041 nan 8.310 nan 0.000 0.486 233 K N 3.010 123.466 120.400 0.094 0.000 2.394 233 K HA 0.460 4.777 4.320 -0.004 0.000 0.260 233 K C -3.203 173.509 176.600 0.186 0.000 0.967 233 K CA -2.318 54.043 56.287 0.123 0.000 0.855 233 K CB 0.880 33.470 32.500 0.150 0.000 1.101 233 K HN -0.151 nan 8.250 nan 0.000 0.433 234 P HA 0.107 nan 4.420 nan 0.000 0.266 234 P C -0.206 177.079 177.300 -0.024 0.000 1.195 234 P CA -0.118 63.012 63.100 0.051 0.000 0.768 234 P CB 0.969 32.655 31.700 -0.024 0.000 0.838 235 G N 0.749 109.464 108.800 -0.141 0.000 2.588 235 G HA2 0.367 4.324 3.960 -0.004 0.000 0.281 235 G HA3 0.367 4.324 3.960 -0.004 0.000 0.281 235 G C 0.760 175.460 174.900 -0.334 0.000 1.236 235 G CA -0.468 44.278 45.100 -0.591 0.000 0.969 235 G HN 0.419 nan 8.290 nan 0.000 0.504 236 V N -1.365 118.331 119.914 -0.363 0.000 3.578 236 V HA 0.194 4.311 4.120 -0.004 0.000 0.290 236 V C 2.148 178.096 176.094 -0.243 0.000 1.376 236 V CA 0.399 62.539 62.300 -0.268 0.000 1.083 236 V CB -0.220 31.425 31.823 -0.296 0.000 0.911 236 V HN 0.458 nan 8.190 nan 0.000 0.433 237 L N 1.729 122.852 121.223 -0.166 0.000 2.081 237 L HA 0.015 4.352 4.340 -0.004 0.000 0.212 237 L C -0.156 176.758 176.870 0.074 0.000 1.080 237 L CA 2.588 57.426 54.840 -0.003 0.000 0.754 237 L CB -1.482 40.665 42.059 0.147 0.000 0.893 237 L HN 0.294 nan 8.230 nan 0.000 0.433 238 P HA -0.159 nan 4.420 nan 0.000 0.219 238 P C 1.290 178.680 177.300 0.150 0.000 1.146 238 P CA 1.100 64.347 63.100 0.245 0.000 0.808 238 P CB 0.072 31.908 31.700 0.226 0.000 0.779 239 E N -0.732 119.489 120.200 0.035 0.000 2.204 239 E HA -0.100 4.248 4.350 -0.004 0.000 0.195 239 E C 1.567 178.184 176.600 0.029 0.000 0.990 239 E CA 0.823 57.227 56.400 0.007 0.000 0.821 239 E CB -0.856 28.810 29.700 -0.057 0.000 0.750 239 E HN 0.253 nan 8.360 nan 0.000 0.477 240 L N -0.587 120.661 121.223 0.043 0.000 2.591 240 L HA 0.132 4.469 4.340 -0.004 0.000 0.228 240 L C 1.212 178.146 176.870 0.108 0.000 1.133 240 L CA 0.237 55.117 54.840 0.066 0.000 0.880 240 L CB -0.017 42.086 42.059 0.073 0.000 1.033 240 L HN 0.163 nan 8.230 nan 0.000 0.450 241 M N -1.089 118.608 119.600 0.160 0.000 2.405 241 M HA 0.300 4.777 4.480 -0.004 0.000 0.292 241 M C 1.129 177.571 176.300 0.237 0.000 1.111 241 M CA 0.247 55.685 55.300 0.229 0.000 0.979 241 M CB 1.016 33.824 32.600 0.346 0.000 1.426 241 M HN 0.212 nan 8.290 nan 0.000 0.509 242 G N 0.373 109.253 108.800 0.133 0.000 2.175 242 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.244 242 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.244 242 G C 0.020 174.931 174.900 0.019 0.000 0.982 242 G CA -0.392 44.753 45.100 0.074 0.000 0.641 242 G HN 0.489 nan 8.290 nan 0.000 0.527 243 c N 0.489 119.110 118.600 0.035 0.000 2.443 243 c HA 0.758 5.326 4.570 -0.004 0.000 0.369 243 c C 0.707 174.791 174.090 -0.010 0.000 1.241 243 c CA -0.411 55.909 56.329 -0.015 0.000 2.413 243 c CB 1.183 43.711 42.510 0.030 0.000 2.451 243 c HN 0.500 nan 8.230 nan 0.000 0.595 244 K N 1.452 121.836 120.400 -0.028 0.000 2.259 244 K HA 0.495 4.813 4.320 -0.004 0.000 0.249 244 K C -0.366 176.216 176.600 -0.031 0.000 0.942 244 K CA -0.238 56.033 56.287 -0.026 0.000 0.816 244 K CB 1.108 33.592 32.500 -0.027 0.000 1.155 244 K HN 0.812 nan 8.250 nan 0.000 0.428 245 N N 0.000 118.682 118.700 -0.031 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 245 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 245 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667