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 2vdg_1_A DATA FIRST_RESID 13 DATA SEQUENCE QDHFVLKSGH AMPAVGLGTW RAGSDTAHSV RTAITEAGYR HVDTAAEYGV DATA SEQUENCE EKEVGKGLKA AMEAGIDRKD LFVTSKIWCT NLAPERVRPA LENTLKDLQL DATA SEQUENCE DYIDLYHIHW PFRLKDGAHM PPEAGEVLEF DMEGVWKEME NLVKDGLVKD DATA SEQUENCE IGVCNYTVTK LNRLLRSAKI PPAVCQMEMH PGWKNDKIFE ACKKHGIHIT DATA SEQUENCE AYSPLGSSEK NLAHDPVVEK VANKLNKTPG QVLIKWALQR GTSVIPKSSK DATA SEQUENCE DERIKENIQV FGWEIPEEDF KVLCSIKDEK RVLTGEELFV NKTHGPYRSA DATA SEQUENCE RDVWDHEN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.885 176.000 -0.192 0.000 1.003 13 Q CA 0.000 55.644 55.803 -0.266 0.000 1.022 13 Q CB 0.000 28.421 28.738 -0.529 0.000 1.108 14 D N 0.971 121.215 120.400 -0.260 0.000 2.349 14 D HA 0.030 4.670 4.640 -0.001 0.000 0.214 14 D C 0.162 176.423 176.300 -0.064 0.000 1.063 14 D CA 0.909 54.751 54.000 -0.263 0.000 0.847 14 D CB 0.249 40.684 40.800 -0.608 0.000 0.933 14 D HN 0.663 nan 8.370 nan 0.000 0.513 15 H N -2.498 116.384 119.070 -0.314 0.000 2.990 15 H HA 0.509 5.064 4.556 -0.001 0.000 0.336 15 H C -1.722 173.276 175.328 -0.552 0.000 1.306 15 H CA -1.025 54.861 56.048 -0.271 0.000 1.118 15 H CB 0.201 29.875 29.762 -0.147 0.000 1.856 15 H HN -0.173 nan 8.280 nan 0.000 0.538 16 F N -0.136 119.707 119.950 -0.178 0.000 2.579 16 F HA 0.529 5.055 4.527 -0.001 0.000 0.324 16 F C -0.075 175.651 175.800 -0.123 0.000 1.058 16 F CA -1.115 56.717 58.000 -0.281 0.000 0.944 16 F CB 2.363 41.038 39.000 -0.541 0.000 1.245 16 F HN 0.247 nan 8.300 nan 0.000 0.477 17 V N 3.644 123.612 119.914 0.090 0.000 2.384 17 V HA 0.373 4.492 4.120 -0.001 0.000 0.287 17 V C 0.004 176.139 176.094 0.069 0.000 1.020 17 V CA -0.761 61.599 62.300 0.100 0.000 0.850 17 V CB 1.256 33.133 31.823 0.090 0.000 0.987 17 V HN 0.529 nan 8.190 nan 0.000 0.436 18 L N 3.954 125.223 121.223 0.076 0.000 2.468 18 L HA 0.441 4.780 4.340 -0.001 0.000 0.254 18 L C 1.696 178.601 176.870 0.058 0.000 1.171 18 L CA -0.714 54.177 54.840 0.085 0.000 0.809 18 L CB 0.404 42.548 42.059 0.142 0.000 1.155 18 L HN 0.525 nan 8.230 nan 0.000 0.473 19 K N 0.556 120.996 120.400 0.068 0.000 2.211 19 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 19 K C 2.048 178.643 176.600 -0.009 0.000 1.047 19 K CA 1.627 57.938 56.287 0.040 0.000 0.935 19 K CB -0.252 32.285 32.500 0.062 0.000 0.728 19 K HN 0.794 nan 8.250 nan 0.000 0.452 20 S N -0.888 114.787 115.700 -0.042 0.000 2.447 20 S HA -0.045 4.424 4.470 -0.001 0.000 0.233 20 S C 1.566 175.977 174.600 -0.315 0.000 1.006 20 S CA 1.299 59.387 58.200 -0.187 0.000 0.957 20 S CB -0.057 62.978 63.200 -0.275 0.000 0.773 20 S HN 0.426 nan 8.310 nan 0.000 0.507 21 G N 0.109 108.787 108.800 -0.204 0.000 2.201 21 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.212 21 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.212 21 G C -0.131 174.720 174.900 -0.081 0.000 0.994 21 G CA -0.061 44.954 45.100 -0.142 0.000 0.644 21 G HN 0.726 nan 8.290 nan 0.000 0.508 22 H N 1.151 120.269 119.070 0.080 0.000 2.683 22 H HA 0.594 5.150 4.556 -0.001 0.000 0.339 22 H C 0.804 176.209 175.328 0.129 0.000 1.081 22 H CA 0.044 56.156 56.048 0.107 0.000 1.432 22 H CB 1.375 31.224 29.762 0.144 0.000 1.462 22 H HN 0.538 nan 8.280 nan 0.000 0.557 23 A N 3.785 126.754 122.820 0.249 0.000 2.354 23 A HA 0.373 4.692 4.320 -0.001 0.000 0.269 23 A C -0.087 177.574 177.584 0.128 0.000 1.109 23 A CA -0.549 51.596 52.037 0.179 0.000 0.800 23 A CB 0.257 19.301 19.000 0.074 0.000 1.045 23 A HN 0.785 nan 8.150 nan 0.000 0.489 24 M N 3.954 123.531 119.600 -0.039 0.000 2.190 24 M HA 0.448 4.928 4.480 -0.001 0.000 0.312 24 M C -2.776 173.425 176.300 -0.166 0.000 0.990 24 M CA -2.123 52.888 55.300 -0.482 0.000 0.927 24 M CB 2.054 34.209 32.600 -0.742 0.000 1.571 24 M HN 0.272 nan 8.290 nan 0.000 0.427 25 P HA 0.085 nan 4.420 nan 0.000 0.266 25 P C -0.291 177.185 177.300 0.294 0.000 1.195 25 P CA 0.187 63.366 63.100 0.132 0.000 0.768 25 P CB 0.791 32.606 31.700 0.191 0.000 0.838 26 A N 3.399 126.411 122.820 0.320 0.000 1.933 26 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 26 A C 0.774 178.604 177.584 0.409 0.000 1.175 26 A CA 1.473 53.808 52.037 0.496 0.000 0.628 26 A CB -0.573 18.654 19.000 0.378 0.000 0.814 26 A HN 0.436 nan 8.150 nan 0.000 0.444 27 V N -0.464 119.637 119.914 0.311 0.000 2.435 27 V HA 0.645 4.765 4.120 -0.001 0.000 0.290 27 V C 0.472 176.638 176.094 0.120 0.000 1.030 27 V CA -0.080 62.321 62.300 0.168 0.000 0.881 27 V CB 1.097 32.952 31.823 0.052 0.000 0.983 27 V HN 0.449 nan 8.190 nan 0.000 0.445 28 G N 2.820 111.596 108.800 -0.039 0.000 2.569 28 G HA2 0.646 4.606 3.960 -0.001 0.000 0.300 28 G HA3 0.646 4.606 3.960 -0.001 0.000 0.300 28 G C -1.654 173.352 174.900 0.176 0.000 1.269 28 G CA -0.862 44.131 45.100 -0.178 0.000 0.959 28 G HN 0.632 nan 8.290 nan 0.000 0.478 29 L N 1.721 123.060 121.223 0.194 0.000 2.260 29 L HA 0.675 5.014 4.340 -0.001 0.000 0.289 29 L C 0.840 177.759 176.870 0.082 0.000 1.057 29 L CA -0.300 54.583 54.840 0.072 0.000 0.811 29 L CB 0.617 42.564 42.059 -0.187 0.000 1.184 29 L HN 0.606 nan 8.230 nan 0.000 0.429 30 G N 2.369 111.233 108.800 0.108 0.000 2.483 30 G HA2 0.385 4.344 3.960 -0.001 0.000 0.248 30 G HA3 0.385 4.344 3.960 -0.001 0.000 0.248 30 G C 0.476 175.452 174.900 0.126 0.000 1.248 30 G CA 0.290 45.478 45.100 0.146 0.000 0.838 30 G HN 0.826 nan 8.290 nan 0.000 0.566 31 T N -2.007 112.658 114.554 0.186 0.000 3.170 31 T HA 0.085 4.434 4.350 -0.001 0.000 0.288 31 T C -0.018 174.769 174.700 0.145 0.000 0.992 31 T CA -0.586 61.613 62.100 0.165 0.000 0.909 31 T CB -0.094 68.901 68.868 0.212 0.000 1.133 31 T HN 0.457 nan 8.240 nan 0.000 0.530 32 W N 3.733 124.862 121.300 -0.284 0.000 2.266 32 W HA 0.484 5.143 4.660 -0.001 0.000 0.317 32 W C 0.531 176.882 176.519 -0.281 0.000 1.310 32 W CA -0.952 56.016 57.345 -0.628 0.000 1.207 32 W CB 0.117 28.863 29.460 -1.190 0.000 1.199 32 W HN 0.330 nan 8.180 nan 0.000 0.544 33 R N 3.169 123.367 120.500 -0.503 0.000 3.641 33 R HA -0.256 4.084 4.340 -0.001 0.000 0.286 33 R C 1.018 177.163 176.300 -0.257 0.000 1.153 33 R CA 0.727 56.526 56.100 -0.503 0.000 0.775 33 R CB -2.131 27.644 30.300 -0.875 0.000 1.215 33 R HN 0.555 nan 8.270 nan 0.000 0.474 34 A N 0.678 123.426 122.820 -0.120 0.000 2.014 34 A HA 0.290 4.609 4.320 -0.001 0.000 0.218 34 A C 1.544 179.098 177.584 -0.049 0.000 1.163 34 A CA 1.758 53.760 52.037 -0.059 0.000 0.652 34 A CB -0.137 18.866 19.000 0.004 0.000 0.808 34 A HN 1.105 nan 8.150 nan 0.000 0.449 35 G N -1.025 107.748 108.800 -0.045 0.000 2.512 35 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.240 35 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.240 35 G C 1.122 176.013 174.900 -0.015 0.000 1.246 35 G CA 0.928 46.003 45.100 -0.041 0.000 0.919 35 G HN 1.470 nan 8.290 nan 0.000 0.577 36 S N -0.617 115.071 115.700 -0.020 0.000 2.402 36 S HA -0.011 4.458 4.470 -0.001 0.000 0.229 36 S C 1.439 176.040 174.600 0.000 0.000 1.021 36 S CA 2.161 60.355 58.200 -0.011 0.000 0.974 36 S CB -0.037 63.150 63.200 -0.021 0.000 0.800 36 S HN 0.552 nan 8.310 nan 0.000 0.484 37 D N 1.314 121.715 120.400 0.002 0.000 2.340 37 D HA 0.158 4.797 4.640 -0.001 0.000 0.220 37 D C 1.599 177.939 176.300 0.067 0.000 1.039 37 D CA 0.474 54.492 54.000 0.031 0.000 0.866 37 D CB -0.559 40.254 40.800 0.022 0.000 0.913 37 D HN 0.372 nan 8.370 nan 0.000 0.523 38 T N 0.661 115.239 114.554 0.040 0.000 2.602 38 T HA -0.333 4.016 4.350 -0.001 0.000 0.264 38 T C 1.991 176.721 174.700 0.049 0.000 1.085 38 T CA 2.267 64.392 62.100 0.042 0.000 1.164 38 T CB -0.368 68.527 68.868 0.044 0.000 0.860 38 T HN 0.319 nan 8.240 nan 0.000 0.442 39 A N 0.518 123.372 122.820 0.056 0.000 1.873 39 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 39 A C 2.002 179.620 177.584 0.057 0.000 1.186 39 A CA 2.374 54.440 52.037 0.048 0.000 0.616 39 A CB -1.036 17.991 19.000 0.045 0.000 0.823 39 A HN 0.769 nan 8.150 nan 0.000 0.442 40 H N 0.190 119.257 119.070 -0.006 0.000 2.319 40 H HA -0.106 4.450 4.556 -0.001 0.000 0.299 40 H C 2.267 177.584 175.328 -0.017 0.000 1.092 40 H CA 2.175 58.219 56.048 -0.008 0.000 1.302 40 H CB -0.137 29.621 29.762 -0.008 0.000 1.373 40 H HN 0.391 nan 8.280 nan 0.000 0.497 41 S N -0.678 115.049 115.700 0.045 0.000 2.370 41 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 41 S C 2.373 176.898 174.600 -0.126 0.000 1.033 41 S CA 1.239 59.413 58.200 -0.043 0.000 1.011 41 S CB -0.433 62.770 63.200 0.004 0.000 0.852 41 S HN 0.275 nan 8.310 nan 0.000 0.457 42 V N 1.894 121.761 119.914 -0.078 0.000 2.295 42 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 42 V C 2.593 178.632 176.094 -0.091 0.000 1.049 42 V CA 1.724 63.978 62.300 -0.076 0.000 1.024 42 V CB -0.596 31.216 31.823 -0.019 0.000 0.648 42 V HN 0.393 nan 8.190 nan 0.000 0.447 43 R N -0.069 120.370 120.500 -0.101 0.000 2.073 43 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 43 R C 2.356 178.576 176.300 -0.134 0.000 1.134 43 R CA 2.272 58.311 56.100 -0.102 0.000 0.952 43 R CB -0.673 29.569 30.300 -0.097 0.000 0.850 43 R HN 0.564 nan 8.270 nan 0.000 0.433 44 T N 1.063 115.468 114.554 -0.248 0.000 2.635 44 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 44 T C 1.903 176.545 174.700 -0.097 0.000 1.040 44 T CA 1.696 63.671 62.100 -0.208 0.000 1.156 44 T CB -0.468 68.225 68.868 -0.291 0.000 0.863 44 T HN 0.475 nan 8.240 nan 0.000 0.430 45 A N 1.055 123.781 122.820 -0.156 0.000 1.892 45 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 45 A C 2.343 179.972 177.584 0.074 0.000 1.188 45 A CA 1.609 53.515 52.037 -0.218 0.000 0.631 45 A CB -0.837 17.796 19.000 -0.611 0.000 0.822 45 A HN 0.545 nan 8.150 nan 0.000 0.447 46 I N -0.367 120.229 120.570 0.044 0.000 2.193 46 I HA -0.189 3.981 4.170 -0.001 0.000 0.240 46 I C 2.910 179.084 176.117 0.094 0.000 1.084 46 I CA 1.808 63.176 61.300 0.114 0.000 1.365 46 I CB -0.588 37.456 38.000 0.073 0.000 1.064 46 I HN 0.576 nan 8.210 nan 0.000 0.410 47 T N -1.544 113.036 114.554 0.044 0.000 2.735 47 T HA -0.051 4.298 4.350 -0.001 0.000 0.256 47 T C 1.705 176.436 174.700 0.052 0.000 1.042 47 T CA 0.873 62.996 62.100 0.038 0.000 1.147 47 T CB -0.511 68.365 68.868 0.012 0.000 0.865 47 T HN 0.307 nan 8.240 nan 0.000 0.421 48 E N 1.694 121.919 120.200 0.042 0.000 2.046 48 E HA 0.129 4.478 4.350 -0.001 0.000 0.190 48 E C 2.432 179.091 176.600 0.098 0.000 0.982 48 E CA 0.993 57.426 56.400 0.055 0.000 0.800 48 E CB -0.211 29.510 29.700 0.035 0.000 0.756 48 E HN 0.661 nan 8.360 nan 0.000 0.449 49 A N 0.087 122.999 122.820 0.152 0.000 2.195 49 A HA 0.302 4.621 4.320 -0.001 0.000 0.210 49 A C 1.744 179.478 177.584 0.250 0.000 1.165 49 A CA 0.806 52.990 52.037 0.245 0.000 0.806 49 A CB 0.050 19.291 19.000 0.401 0.000 0.847 49 A HN 0.333 nan 8.150 nan 0.000 0.482 50 G N -2.069 106.862 108.800 0.219 0.000 2.143 50 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.249 50 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.249 50 G C -0.033 174.976 174.900 0.182 0.000 0.981 50 G CA 0.212 45.404 45.100 0.153 0.000 0.665 50 G HN 0.381 nan 8.290 nan 0.000 0.528 51 Y N -0.054 120.303 120.300 0.095 0.000 2.597 51 Y HA 0.442 4.992 4.550 -0.001 0.000 0.336 51 Y C 1.720 177.695 175.900 0.125 0.000 1.216 51 Y CA 0.053 58.226 58.100 0.121 0.000 1.463 51 Y CB 0.590 39.118 38.460 0.112 0.000 1.303 51 Y HN 0.037 nan 8.280 nan 0.000 0.576 52 R N 1.687 122.368 120.500 0.301 0.000 2.600 52 R HA 0.111 4.451 4.340 -0.001 0.000 0.392 52 R C -0.953 175.569 176.300 0.369 0.000 1.032 52 R CA -0.114 56.142 56.100 0.261 0.000 1.139 52 R CB -0.080 30.323 30.300 0.172 0.000 1.400 52 R HN 0.814 nan 8.270 nan 0.000 0.566 53 H N -0.627 118.620 119.070 0.294 0.000 3.017 53 H HA 0.405 4.961 4.556 -0.001 0.000 0.340 53 H C -1.554 173.964 175.328 0.317 0.000 1.014 53 H CA -0.556 55.688 56.048 0.326 0.000 1.341 53 H CB 1.750 31.666 29.762 0.257 0.000 1.739 53 H HN -0.217 nan 8.280 nan 0.000 0.506 54 V N 4.584 124.812 119.914 0.524 0.000 2.540 54 V HA 0.138 4.257 4.120 -0.001 0.000 0.302 54 V C -0.429 175.897 176.094 0.387 0.000 1.035 54 V CA -0.680 61.811 62.300 0.318 0.000 0.873 54 V CB 1.738 33.676 31.823 0.192 0.000 0.992 54 V HN 0.811 nan 8.190 nan 0.000 0.428 55 D N 2.558 123.130 120.400 0.286 0.000 2.303 55 D HA 0.640 5.279 4.640 -0.001 0.000 0.236 55 D C -0.237 176.243 176.300 0.301 0.000 1.068 55 D CA 0.197 54.389 54.000 0.320 0.000 0.830 55 D CB 1.741 42.718 40.800 0.295 0.000 1.109 55 D HN 0.648 nan 8.370 nan 0.000 0.496 56 T N 1.592 116.295 114.554 0.247 0.000 2.654 56 T HA 0.873 5.223 4.350 -0.001 0.000 0.289 56 T C -1.861 172.756 174.700 -0.139 0.000 1.062 56 T CA -0.310 61.916 62.100 0.210 0.000 1.041 56 T CB 1.125 70.104 68.868 0.185 0.000 1.417 56 T HN 0.545 nan 8.240 nan 0.000 0.510 57 A N -0.187 122.379 122.820 -0.423 0.000 2.582 57 A HA 0.740 5.060 4.320 -0.001 0.000 0.297 57 A C 0.804 178.197 177.584 -0.318 0.000 1.059 57 A CA 0.227 51.911 52.037 -0.588 0.000 0.705 57 A CB 0.366 18.547 19.000 -1.364 0.000 1.279 57 A HN 1.292 nan 8.150 nan 0.000 0.404 58 A N 0.864 123.641 122.820 -0.072 0.000 1.896 58 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 58 A C 1.651 179.193 177.584 -0.070 0.000 1.206 58 A CA 2.781 54.818 52.037 -0.001 0.000 0.647 58 A CB -0.580 18.482 19.000 0.102 0.000 0.828 58 A HN 1.108 nan 8.150 nan 0.000 0.455 59 E N -1.283 118.827 120.200 -0.150 0.000 2.338 59 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 59 E C 1.503 178.090 176.600 -0.022 0.000 1.007 59 E CA 0.847 57.030 56.400 -0.362 0.000 0.849 59 E CB -0.343 28.702 29.700 -1.092 0.000 0.774 59 E HN 0.715 nan 8.360 nan 0.000 0.506 60 Y N -0.571 119.749 120.300 0.034 0.000 2.403 60 Y HA 0.097 4.646 4.550 -0.001 0.000 0.291 60 Y C 2.027 177.990 175.900 0.106 0.000 1.143 60 Y CA 0.908 59.118 58.100 0.183 0.000 1.257 60 Y CB -0.808 37.813 38.460 0.268 0.000 0.984 60 Y HN 0.173 nan 8.280 nan 0.000 0.550 61 G N -0.389 108.521 108.800 0.183 0.000 2.143 61 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 61 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 61 G C 0.738 175.699 174.900 0.103 0.000 0.991 61 G CA 0.639 45.796 45.100 0.094 0.000 0.689 61 G HN 0.634 nan 8.290 nan 0.000 0.522 62 V N -3.583 116.420 119.914 0.148 0.000 3.477 62 V HA 0.395 4.515 4.120 -0.001 0.000 0.297 62 V C 1.772 177.924 176.094 0.098 0.000 1.433 62 V CA 1.239 63.613 62.300 0.123 0.000 1.052 62 V CB 0.169 32.087 31.823 0.158 0.000 0.895 62 V HN 0.349 nan 8.190 nan 0.000 0.438 63 E N 1.676 121.927 120.200 0.085 0.000 2.118 63 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 63 E C 1.830 178.453 176.600 0.038 0.000 0.992 63 E CA 1.737 58.172 56.400 0.059 0.000 0.804 63 E CB -0.206 29.518 29.700 0.039 0.000 0.741 63 E HN 0.652 nan 8.360 nan 0.000 0.458 64 K N 0.717 121.136 120.400 0.032 0.000 2.044 64 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 64 K C 2.113 178.727 176.600 0.023 0.000 1.049 64 K CA 1.226 57.525 56.287 0.021 0.000 0.927 64 K CB -0.032 32.478 32.500 0.018 0.000 0.713 64 K HN 0.071 nan 8.250 nan 0.000 0.443 65 E N 0.501 120.721 120.200 0.033 0.000 2.107 65 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 65 E C 2.205 178.826 176.600 0.035 0.000 0.982 65 E CA 0.711 57.131 56.400 0.033 0.000 0.809 65 E CB -0.148 29.574 29.700 0.038 0.000 0.756 65 E HN 0.070 nan 8.360 nan 0.000 0.459 66 V N 1.025 120.966 119.914 0.045 0.000 2.343 66 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 66 V C 2.424 178.531 176.094 0.022 0.000 1.051 66 V CA 1.976 64.302 62.300 0.043 0.000 1.036 66 V CB -1.059 30.804 31.823 0.066 0.000 0.654 66 V HN 0.323 nan 8.190 nan 0.000 0.451 67 G N -0.306 108.502 108.800 0.013 0.000 2.450 67 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 67 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 67 G C 1.667 176.564 174.900 -0.004 0.000 1.130 67 G CA 0.881 45.978 45.100 -0.005 0.000 0.760 67 G HN 0.491 nan 8.290 nan 0.000 0.557 68 K N 0.101 120.504 120.400 0.006 0.000 2.062 68 K HA 0.022 4.341 4.320 -0.001 0.000 0.205 68 K C 2.803 179.407 176.600 0.007 0.000 1.051 68 K CA 0.714 57.005 56.287 0.007 0.000 0.941 68 K CB -0.358 32.150 32.500 0.014 0.000 0.719 68 K HN 0.250 nan 8.250 nan 0.000 0.440 69 G N 1.983 110.788 108.800 0.009 0.000 2.459 69 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 69 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 69 G C 1.521 176.418 174.900 -0.004 0.000 1.183 69 G CA 0.765 45.865 45.100 0.001 0.000 0.776 69 G HN 0.085 nan 8.290 nan 0.000 0.552 70 L N -0.004 121.218 121.223 -0.002 0.000 2.042 70 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 70 L C 2.799 179.662 176.870 -0.013 0.000 1.076 70 L CA 1.547 56.383 54.840 -0.006 0.000 0.749 70 L CB -0.390 41.658 42.059 -0.018 0.000 0.893 70 L HN 0.164 nan 8.230 nan 0.000 0.432 71 K N 0.747 121.138 120.400 -0.014 0.000 2.009 71 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 71 K C 2.040 178.636 176.600 -0.007 0.000 1.049 71 K CA 1.860 58.139 56.287 -0.013 0.000 0.929 71 K CB -0.507 31.987 32.500 -0.011 0.000 0.714 71 K HN 0.249 nan 8.250 nan 0.000 0.440 72 A N -0.045 122.773 122.820 -0.003 0.000 2.015 72 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 72 A C 2.243 179.826 177.584 -0.002 0.000 1.163 72 A CA 1.752 53.788 52.037 -0.001 0.000 0.646 72 A CB -0.741 18.260 19.000 0.001 0.000 0.806 72 A HN 0.410 nan 8.150 nan 0.000 0.448 73 A N -0.425 122.394 122.820 -0.003 0.000 1.897 73 A HA -0.028 4.292 4.320 -0.001 0.000 0.215 73 A C 2.202 179.790 177.584 0.007 0.000 1.181 73 A CA 1.591 53.630 52.037 0.003 0.000 0.620 73 A CB -0.460 18.546 19.000 0.009 0.000 0.821 73 A HN 0.498 nan 8.150 nan 0.000 0.443 74 M N -0.828 118.773 119.600 0.001 0.000 2.254 74 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 74 M C 1.840 178.141 176.300 0.002 0.000 1.066 74 M CA 1.256 56.556 55.300 0.000 0.000 1.123 74 M CB -0.344 32.250 32.600 -0.010 0.000 1.388 74 M HN 0.464 nan 8.290 nan 0.000 0.425 75 E N 0.540 120.741 120.200 0.001 0.000 2.204 75 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 75 E C 1.790 178.393 176.600 0.005 0.000 0.989 75 E CA 0.998 57.399 56.400 0.002 0.000 0.824 75 E CB -0.060 29.641 29.700 0.002 0.000 0.756 75 E HN 0.479 nan 8.360 nan 0.000 0.477 76 A N 0.064 122.887 122.820 0.006 0.000 2.238 76 A HA 0.238 4.557 4.320 -0.001 0.000 0.208 76 A C 1.647 179.238 177.584 0.011 0.000 1.177 76 A CA 0.864 52.907 52.037 0.009 0.000 0.804 76 A CB -0.087 18.919 19.000 0.009 0.000 0.823 76 A HN 0.332 nan 8.150 nan 0.000 0.482 77 G N -1.111 107.695 108.800 0.011 0.000 2.168 77 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.197 77 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.197 77 G C -0.058 174.851 174.900 0.015 0.000 0.997 77 G CA -0.081 45.026 45.100 0.012 0.000 0.658 77 G HN 0.305 nan 8.290 nan 0.000 0.513 78 I N 2.134 122.715 120.570 0.018 0.000 2.396 78 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 78 I C -0.128 176.002 176.117 0.021 0.000 1.056 78 I CA -0.656 60.659 61.300 0.024 0.000 1.365 78 I CB 0.516 38.535 38.000 0.033 0.000 1.407 78 I HN -0.031 nan 8.210 nan 0.000 0.509 79 D N 5.391 125.805 120.400 0.023 0.000 2.424 79 D HA 0.016 4.655 4.640 -0.001 0.000 0.244 79 D C 1.294 177.610 176.300 0.027 0.000 1.134 79 D CA -0.090 53.924 54.000 0.023 0.000 0.881 79 D CB 1.006 41.821 40.800 0.025 0.000 1.191 79 D HN 0.329 nan 8.370 nan 0.000 0.445 80 R N 3.487 123.999 120.500 0.019 0.000 2.134 80 R HA -0.267 4.072 4.340 -0.001 0.000 0.248 80 R C 1.790 178.127 176.300 0.062 0.000 1.143 80 R CA 2.293 58.398 56.100 0.008 0.000 0.957 80 R CB -0.319 29.983 30.300 0.004 0.000 0.867 80 R HN 0.582 nan 8.270 nan 0.000 0.441 81 K N -0.963 119.490 120.400 0.088 0.000 2.281 81 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 81 K C 0.674 177.321 176.600 0.078 0.000 1.046 81 K CA 1.929 58.273 56.287 0.096 0.000 0.938 81 K CB -0.005 32.529 32.500 0.056 0.000 0.737 81 K HN 0.179 nan 8.250 nan 0.000 0.458 82 D N 0.508 120.948 120.400 0.066 0.000 2.360 82 D HA 0.123 4.763 4.640 -0.001 0.000 0.210 82 D C 0.243 176.604 176.300 0.102 0.000 1.047 82 D CA 0.221 54.261 54.000 0.068 0.000 0.854 82 D CB 0.292 41.119 40.800 0.046 0.000 0.936 82 D HN 0.196 nan 8.370 nan 0.000 0.514 83 L N 0.510 121.792 121.223 0.097 0.000 2.334 83 L HA 0.331 4.670 4.340 -0.001 0.000 0.277 83 L C -0.458 176.506 176.870 0.156 0.000 1.075 83 L CA -0.744 54.170 54.840 0.123 0.000 0.804 83 L CB 1.347 43.442 42.059 0.059 0.000 1.174 83 L HN -0.189 nan 8.230 nan 0.000 0.438 84 F N 3.337 123.324 119.950 0.063 0.000 2.403 84 F HA 0.484 5.010 4.527 -0.001 0.000 0.355 84 F C -0.525 175.311 175.800 0.059 0.000 1.119 84 F CA -0.652 57.359 58.000 0.018 0.000 1.007 84 F CB 1.206 40.160 39.000 -0.075 0.000 1.194 84 F HN 0.003 nan 8.300 nan 0.000 0.443 85 V N 4.901 124.725 119.914 -0.149 0.000 2.370 85 V HA 0.380 4.499 4.120 -0.001 0.000 0.283 85 V C -0.065 175.987 176.094 -0.070 0.000 1.023 85 V CA -0.527 61.760 62.300 -0.021 0.000 0.857 85 V CB 1.453 33.218 31.823 -0.098 0.000 0.985 85 V HN 0.742 nan 8.190 nan 0.000 0.443 86 T N 3.943 118.595 114.554 0.163 0.000 2.795 86 T HA 0.565 4.914 4.350 -0.001 0.000 0.282 86 T C 0.012 174.790 174.700 0.129 0.000 0.980 86 T CA -0.204 61.990 62.100 0.156 0.000 1.012 86 T CB 1.595 70.669 68.868 0.343 0.000 0.936 86 T HN 0.732 nan 8.240 nan 0.000 0.457 87 S N 2.170 117.947 115.700 0.127 0.000 2.740 87 S HA 0.737 5.206 4.470 -0.001 0.000 0.300 87 S C -1.568 173.126 174.600 0.158 0.000 1.147 87 S CA -0.919 57.367 58.200 0.143 0.000 0.871 87 S CB 1.120 64.414 63.200 0.158 0.000 1.173 87 S HN 0.611 nan 8.310 nan 0.000 0.510 88 K N 1.281 121.696 120.400 0.025 0.000 2.422 88 K HA 0.488 4.807 4.320 -0.001 0.000 0.251 88 K C -1.159 175.386 176.600 -0.090 0.000 0.933 88 K CA -0.591 55.603 56.287 -0.154 0.000 0.798 88 K CB 2.200 34.479 32.500 -0.368 0.000 1.238 88 K HN 0.654 nan 8.250 nan 0.000 0.428 89 I N 2.457 122.822 120.570 -0.341 0.000 2.371 89 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 89 I C -0.268 175.955 176.117 0.178 0.000 1.028 89 I CA -0.469 60.776 61.300 -0.091 0.000 1.345 89 I CB 0.605 38.444 38.000 -0.268 0.000 1.407 89 I HN 0.663 nan 8.210 nan 0.000 0.501 90 W N 7.549 128.896 121.300 0.079 0.000 2.251 90 W HA 0.137 4.797 4.660 -0.001 0.000 0.329 90 W C 0.885 177.439 176.519 0.059 0.000 1.234 90 W CA -1.048 56.351 57.345 0.089 0.000 1.228 90 W CB 1.343 30.840 29.460 0.063 0.000 1.135 90 W HN 0.723 nan 8.180 nan 0.000 0.576 91 C N 1.872 120.507 119.300 -1.108 0.000 2.385 91 C HA -0.312 4.148 4.460 -0.001 0.000 0.275 91 C C 2.783 177.535 174.990 -0.397 0.000 1.199 91 C CA 2.321 60.856 59.018 -0.805 0.000 1.782 91 C CB -1.971 25.181 27.740 -0.980 0.000 2.068 91 C HN 0.837 nan 8.230 nan 0.000 0.471 92 T N -0.837 113.544 114.554 -0.288 0.000 2.897 92 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 92 T C 1.072 175.804 174.700 0.053 0.000 1.084 92 T CA 1.706 63.822 62.100 0.027 0.000 1.123 92 T CB -0.431 68.572 68.868 0.226 0.000 0.865 92 T HN 0.555 nan 8.240 nan 0.000 0.496 93 N N 0.689 119.422 118.700 0.056 0.000 2.214 93 N HA 0.263 5.003 4.740 -0.001 0.000 0.214 93 N C -0.034 175.517 175.510 0.069 0.000 1.132 93 N CA -0.018 53.083 53.050 0.086 0.000 0.856 93 N CB 0.292 38.862 38.487 0.137 0.000 1.020 93 N HN 0.450 nan 8.380 nan 0.000 0.509 94 L N 1.367 122.602 121.223 0.020 0.000 2.583 94 L HA 0.389 4.729 4.340 -0.001 0.000 0.239 94 L C 0.028 176.997 176.870 0.165 0.000 1.347 94 L CA -0.330 54.551 54.840 0.069 0.000 1.246 94 L CB -0.367 41.600 42.059 -0.153 0.000 1.496 94 L HN -0.041 nan 8.230 nan 0.000 0.413 95 A N 0.882 123.785 122.820 0.138 0.000 2.455 95 A HA 0.632 4.951 4.320 -0.001 0.000 0.300 95 A C -2.223 175.424 177.584 0.106 0.000 1.040 95 A CA -1.218 50.892 52.037 0.122 0.000 0.697 95 A CB 1.739 20.792 19.000 0.089 0.000 1.265 95 A HN 0.114 nan 8.150 nan 0.000 0.407 96 P HA -0.244 nan 4.420 nan 0.000 0.216 96 P C 1.232 178.568 177.300 0.061 0.000 1.157 96 P CA 2.010 65.153 63.100 0.071 0.000 0.880 96 P CB 0.206 31.936 31.700 0.050 0.000 0.791 97 E N -0.061 120.172 120.200 0.054 0.000 2.333 97 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 97 E C 1.501 178.133 176.600 0.053 0.000 1.007 97 E CA 1.205 57.633 56.400 0.046 0.000 0.845 97 E CB -0.696 29.028 29.700 0.040 0.000 0.766 97 E HN 0.360 nan 8.360 nan 0.000 0.507 98 R N 0.316 120.857 120.500 0.068 0.000 2.362 98 R HA 0.200 4.539 4.340 -0.001 0.000 0.227 98 R C 2.199 178.556 176.300 0.095 0.000 0.905 98 R CA 0.070 56.216 56.100 0.077 0.000 1.067 98 R CB 0.375 30.724 30.300 0.081 0.000 1.078 98 R HN -0.043 nan 8.270 nan 0.000 0.516 99 V N 1.151 121.124 119.914 0.097 0.000 2.261 99 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 99 V C 2.393 178.560 176.094 0.123 0.000 1.047 99 V CA 2.045 64.420 62.300 0.125 0.000 1.015 99 V CB -0.383 31.503 31.823 0.104 0.000 0.642 99 V HN 0.196 nan 8.190 nan 0.000 0.446 100 R N 1.084 121.626 120.500 0.070 0.000 2.070 100 R HA -0.101 4.238 4.340 -0.001 0.000 0.233 100 R C -0.135 176.185 176.300 0.033 0.000 1.137 100 R CA 2.042 58.163 56.100 0.036 0.000 0.945 100 R CB -1.790 28.518 30.300 0.015 0.000 0.845 100 R HN 0.405 nan 8.270 nan 0.000 0.430 101 P HA -0.109 nan 4.420 nan 0.000 0.217 101 P C 0.714 178.047 177.300 0.055 0.000 1.148 101 P CA 2.051 65.174 63.100 0.039 0.000 0.828 101 P CB -0.202 31.525 31.700 0.045 0.000 0.783 102 A N -0.036 122.841 122.820 0.096 0.000 1.873 102 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 102 A C 2.174 179.835 177.584 0.128 0.000 1.186 102 A CA 1.251 53.374 52.037 0.144 0.000 0.616 102 A CB -1.665 17.461 19.000 0.210 0.000 0.823 102 A HN 0.131 nan 8.150 nan 0.000 0.442 103 L N 0.089 121.361 121.223 0.081 0.000 2.012 103 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 103 L C 2.261 179.041 176.870 -0.149 0.000 1.073 103 L CA 2.616 57.344 54.840 -0.187 0.000 0.748 103 L CB -1.130 40.734 42.059 -0.326 0.000 0.891 103 L HN 0.553 nan 8.230 nan 0.000 0.431 104 E N -0.212 119.942 120.200 -0.076 0.000 2.085 104 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 104 E C 1.871 178.449 176.600 -0.037 0.000 0.994 104 E CA 1.652 58.018 56.400 -0.057 0.000 0.801 104 E CB -0.133 29.549 29.700 -0.030 0.000 0.743 104 E HN 0.535 nan 8.360 nan 0.000 0.453 105 N N 0.018 118.713 118.700 -0.007 0.000 2.069 105 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 105 N C 1.748 177.256 175.510 -0.002 0.000 1.031 105 N CA 2.011 55.065 53.050 0.007 0.000 0.852 105 N CB -0.219 38.289 38.487 0.035 0.000 1.018 105 N HN -0.032 nan 8.380 nan 0.000 0.423 106 T N 0.704 115.257 114.554 -0.002 0.000 2.699 106 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 106 T C 1.778 176.444 174.700 -0.056 0.000 1.036 106 T CA 1.215 63.309 62.100 -0.011 0.000 1.147 106 T CB -0.307 68.572 68.868 0.017 0.000 0.862 106 T HN 0.195 nan 8.240 nan 0.000 0.446 107 L N 0.441 121.607 121.223 -0.095 0.000 2.093 107 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 107 L C 2.655 179.484 176.870 -0.069 0.000 1.085 107 L CA 1.277 56.055 54.840 -0.103 0.000 0.755 107 L CB -0.471 41.517 42.059 -0.118 0.000 0.904 107 L HN 0.233 nan 8.230 nan 0.000 0.435 108 K N 0.283 120.655 120.400 -0.047 0.000 2.025 108 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 108 K C 1.684 178.270 176.600 -0.024 0.000 1.049 108 K CA 1.694 57.962 56.287 -0.031 0.000 0.933 108 K CB 0.056 32.544 32.500 -0.019 0.000 0.714 108 K HN 0.163 nan 8.250 nan 0.000 0.438 109 D N 0.883 121.272 120.400 -0.017 0.000 2.104 109 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 109 D C 1.789 178.081 176.300 -0.014 0.000 0.994 109 D CA 1.168 55.163 54.000 -0.007 0.000 0.830 109 D CB -0.111 40.692 40.800 0.005 0.000 0.959 109 D HN 0.235 nan 8.370 nan 0.000 0.452 110 L N -0.011 121.194 121.223 -0.029 0.000 2.552 110 L HA 0.001 4.340 4.340 -0.001 0.000 0.227 110 L C 0.263 177.101 176.870 -0.054 0.000 1.146 110 L CA 0.251 55.068 54.840 -0.039 0.000 0.858 110 L CB -0.354 41.671 42.059 -0.058 0.000 0.969 110 L HN 0.067 nan 8.230 nan 0.000 0.451 111 Q N 0.403 120.172 119.800 -0.051 0.000 2.451 111 Q HA -0.191 4.149 4.340 -0.001 0.000 0.305 111 Q C -0.682 175.268 176.000 -0.084 0.000 1.345 111 Q CA 0.489 56.259 55.803 -0.054 0.000 0.854 111 Q CB -1.727 26.987 28.738 -0.039 0.000 1.162 111 Q HN 0.481 nan 8.270 nan 0.000 0.440 112 L N -0.792 120.363 121.223 -0.113 0.000 2.341 112 L HA 0.366 4.705 4.340 -0.001 0.000 0.267 112 L C 1.033 177.818 176.870 -0.143 0.000 1.009 112 L CA -0.967 53.768 54.840 -0.175 0.000 0.819 112 L CB 1.254 43.152 42.059 -0.269 0.000 1.323 112 L HN 0.005 nan 8.230 nan 0.000 0.425 113 D N 0.178 120.497 120.400 -0.135 0.000 2.249 113 D HA 0.003 4.642 4.640 -0.001 0.000 0.205 113 D C -0.477 175.844 176.300 0.036 0.000 0.962 113 D CA 1.364 55.352 54.000 -0.021 0.000 0.860 113 D CB 0.413 41.258 40.800 0.075 0.000 0.955 113 D HN 0.447 nan 8.370 nan 0.000 0.505 114 Y N -0.573 119.654 120.300 -0.121 0.000 2.624 114 Y HA 0.496 5.045 4.550 -0.001 0.000 0.334 114 Y C -1.189 174.603 175.900 -0.180 0.000 1.155 114 Y CA -1.687 56.319 58.100 -0.157 0.000 1.046 114 Y CB 0.622 38.990 38.460 -0.153 0.000 1.316 114 Y HN -0.215 nan 8.280 nan 0.000 0.457 115 I N -1.077 119.415 120.570 -0.131 0.000 3.023 115 I HA 0.580 4.750 4.170 -0.001 0.000 0.312 115 I C -0.403 175.643 176.117 -0.119 0.000 1.056 115 I CA -0.908 60.254 61.300 -0.230 0.000 1.033 115 I CB 2.568 40.440 38.000 -0.214 0.000 1.233 115 I HN 0.738 nan 8.210 nan 0.000 0.462 116 D N 1.149 121.331 120.400 -0.363 0.000 2.240 116 D HA 0.159 4.799 4.640 -0.001 0.000 0.206 116 D C -0.068 175.951 176.300 -0.469 0.000 0.963 116 D CA 1.317 54.956 54.000 -0.602 0.000 0.863 116 D CB 0.960 40.851 40.800 -1.514 0.000 0.973 116 D HN 0.245 nan 8.370 nan 0.000 0.501 117 L N 0.328 121.345 121.223 -0.344 0.000 2.470 117 L HA 0.318 4.658 4.340 -0.001 0.000 0.268 117 L C -2.022 174.817 176.870 -0.051 0.000 0.964 117 L CA -0.869 53.899 54.840 -0.121 0.000 0.839 117 L CB 2.226 44.304 42.059 0.032 0.000 1.276 117 L HN -0.229 nan 8.230 nan 0.000 0.403 118 Y N 4.537 124.712 120.300 -0.209 0.000 2.326 118 Y HA 0.568 5.117 4.550 -0.001 0.000 0.331 118 Y C -0.718 175.116 175.900 -0.109 0.000 0.962 118 Y CA -0.659 57.351 58.100 -0.149 0.000 1.167 118 Y CB 0.718 39.120 38.460 -0.097 0.000 1.148 118 Y HN 0.585 nan 8.280 nan 0.000 0.463 119 H N 5.463 124.460 119.070 -0.121 0.000 2.479 119 H HA 0.364 4.919 4.556 -0.001 0.000 0.335 119 H C -0.119 175.087 175.328 -0.204 0.000 1.142 119 H CA -0.700 55.293 56.048 -0.091 0.000 1.234 119 H CB 1.781 31.503 29.762 -0.065 0.000 1.503 119 H HN 0.508 nan 8.280 nan 0.000 0.510 120 I N 2.902 123.557 120.570 0.140 0.000 2.581 120 I HA -0.126 4.043 4.170 -0.001 0.000 0.285 120 I C 1.868 178.033 176.117 0.079 0.000 1.129 120 I CA 0.693 62.047 61.300 0.091 0.000 1.397 120 I CB -0.497 37.637 38.000 0.224 0.000 1.399 120 I HN 0.720 nan 8.210 nan 0.000 0.537 121 H N 5.975 125.031 119.070 -0.024 0.000 2.299 121 H HA -0.069 4.487 4.556 -0.001 0.000 0.302 121 H C -0.315 174.959 175.328 -0.091 0.000 1.078 121 H CA 1.300 57.362 56.048 0.022 0.000 1.323 121 H CB 0.505 30.421 29.762 0.257 0.000 1.381 121 H HN 0.547 nan 8.280 nan 0.000 0.498 122 W N -0.421 120.888 121.300 0.015 0.000 3.138 122 W HA 0.288 4.947 4.660 -0.001 0.000 0.331 122 W C -2.310 173.933 176.519 -0.459 0.000 1.166 122 W CA -2.486 54.796 57.345 -0.104 0.000 1.212 122 W CB 1.519 30.944 29.460 -0.058 0.000 1.399 122 W HN -0.046 nan 8.180 nan 0.000 0.514 123 P HA 0.186 nan 4.420 nan 0.000 0.218 123 P C -1.012 175.325 177.300 -1.606 0.000 1.793 123 P CA 0.350 62.830 63.100 -1.033 0.000 0.941 123 P CB -0.464 30.689 31.700 -0.911 0.000 1.919 124 F N -0.595 118.828 119.950 -0.879 0.000 2.605 124 F HA 0.382 4.909 4.527 -0.001 0.000 0.320 124 F C 0.565 176.040 175.800 -0.541 0.000 1.159 124 F CA -0.987 56.588 58.000 -0.709 0.000 0.999 124 F CB 2.057 40.314 39.000 -1.239 0.000 1.258 124 F HN -0.174 nan 8.300 nan 0.000 0.464 125 R N 3.484 123.918 120.500 -0.110 0.000 2.390 125 R HA 0.706 5.045 4.340 -0.001 0.000 0.291 125 R C -1.467 174.835 176.300 0.004 0.000 1.070 125 R CA -0.315 55.748 56.100 -0.061 0.000 1.014 125 R CB 0.744 31.082 30.300 0.064 0.000 1.007 125 R HN 0.801 nan 8.270 nan 0.000 0.466 126 L N 3.612 124.814 121.223 -0.034 0.000 2.346 126 L HA 0.420 4.760 4.340 -0.001 0.000 0.274 126 L C 0.111 177.002 176.870 0.036 0.000 1.007 126 L CA -0.886 53.967 54.840 0.022 0.000 0.818 126 L CB 1.927 43.987 42.059 0.003 0.000 1.284 126 L HN 0.625 nan 8.230 nan 0.000 0.424 127 K N 1.206 121.637 120.400 0.051 0.000 2.440 127 K HA 0.002 4.322 4.320 -0.001 0.000 0.270 127 K C -0.455 176.172 176.600 0.045 0.000 0.980 127 K CA -0.403 55.913 56.287 0.047 0.000 0.953 127 K CB 0.483 33.011 32.500 0.047 0.000 0.925 127 K HN 0.425 nan 8.250 nan 0.000 0.497 128 D N 1.357 121.783 120.400 0.043 0.000 2.472 128 D HA 0.058 4.697 4.640 -0.001 0.000 0.237 128 D C 0.908 177.212 176.300 0.007 0.000 1.141 128 D CA 1.529 55.552 54.000 0.038 0.000 0.875 128 D CB 0.784 41.605 40.800 0.036 0.000 1.192 128 D HN 0.787 nan 8.370 nan 0.000 0.450 129 G N 1.185 109.970 108.800 -0.025 0.000 2.155 129 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.257 129 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.257 129 G C 0.562 175.307 174.900 -0.258 0.000 0.983 129 G CA 0.366 45.395 45.100 -0.119 0.000 0.676 129 G HN 0.841 nan 8.290 nan 0.000 0.528 130 A N -0.466 122.281 122.820 -0.122 0.000 2.507 130 A HA 0.570 4.889 4.320 -0.001 0.000 0.235 130 A C 0.473 177.919 177.584 -0.229 0.000 1.070 130 A CA 0.743 52.729 52.037 -0.084 0.000 0.768 130 A CB 0.202 19.214 19.000 0.021 0.000 1.011 130 A HN 0.719 nan 8.150 nan 0.000 0.502 131 H N -0.388 118.682 119.070 -0.000 0.000 2.676 131 H HA 0.657 5.212 4.556 -0.001 0.000 0.352 131 H C -0.254 175.046 175.328 -0.047 0.000 1.193 131 H CA -0.608 55.430 56.048 -0.016 0.000 1.243 131 H CB 1.274 31.027 29.762 -0.016 0.000 1.751 131 H HN 0.604 nan 8.280 nan 0.000 0.567 132 M N 2.605 122.252 119.600 0.077 0.000 2.125 132 M HA 0.341 4.820 4.480 -0.001 0.000 0.321 132 M C -2.427 173.876 176.300 0.004 0.000 0.983 132 M CA -1.947 53.346 55.300 -0.012 0.000 0.934 132 M CB 1.559 34.129 32.600 -0.051 0.000 1.542 132 M HN 0.426 nan 8.290 nan 0.000 0.424 133 P HA 0.391 nan 4.420 nan 0.000 0.274 133 P C -2.784 174.512 177.300 -0.007 0.000 1.246 133 P CA -1.171 61.901 63.100 -0.047 0.000 0.795 133 P CB -0.497 31.175 31.700 -0.045 0.000 1.006 134 P HA 0.132 nan 4.420 nan 0.000 0.271 134 P C -0.256 177.072 177.300 0.046 0.000 1.216 134 P CA 0.166 63.283 63.100 0.028 0.000 0.776 134 P CB 0.987 32.693 31.700 0.011 0.000 0.881 135 E N 0.732 120.972 120.200 0.066 0.000 2.312 135 E HA 0.433 4.783 4.350 -0.001 0.000 0.259 135 E C 0.175 176.777 176.600 0.004 0.000 1.122 135 E CA -0.965 55.446 56.400 0.019 0.000 0.922 135 E CB 0.627 30.316 29.700 -0.018 0.000 1.109 135 E HN 0.483 nan 8.360 nan 0.000 0.442 136 A N 0.695 123.466 122.820 -0.083 0.000 2.584 136 A HA 0.259 4.578 4.320 -0.001 0.000 0.239 136 A C 1.250 178.775 177.584 -0.099 0.000 1.043 136 A CA 0.985 52.902 52.037 -0.200 0.000 0.756 136 A CB -0.916 17.672 19.000 -0.687 0.000 0.963 136 A HN 0.849 nan 8.150 nan 0.000 0.511 137 G N 1.701 110.472 108.800 -0.049 0.000 2.184 137 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 137 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 137 G C 0.597 175.511 174.900 0.024 0.000 0.975 137 G CA 0.868 45.960 45.100 -0.014 0.000 0.642 137 G HN 0.839 nan 8.290 nan 0.000 0.536 138 E N -0.680 119.545 120.200 0.042 0.000 2.299 138 E HA 0.174 4.523 4.350 -0.001 0.000 0.193 138 E C 0.734 177.384 176.600 0.084 0.000 0.998 138 E CA 0.608 57.047 56.400 0.065 0.000 0.851 138 E CB 0.410 30.160 29.700 0.085 0.000 0.795 138 E HN 0.396 nan 8.360 nan 0.000 0.492 139 V N 3.050 123.028 119.914 0.107 0.000 2.385 139 V HA 0.213 4.333 4.120 -0.001 0.000 0.269 139 V C 0.046 176.232 176.094 0.153 0.000 1.043 139 V CA -0.146 62.255 62.300 0.169 0.000 0.906 139 V CB 0.759 32.748 31.823 0.276 0.000 0.995 139 V HN 0.091 nan 8.190 nan 0.000 0.467 140 L N 2.452 123.763 121.223 0.147 0.000 2.331 140 L HA 0.607 4.947 4.340 -0.001 0.000 0.268 140 L C 0.239 177.204 176.870 0.157 0.000 1.015 140 L CA -1.024 53.888 54.840 0.119 0.000 0.807 140 L CB 1.495 43.608 42.059 0.089 0.000 1.293 140 L HN 0.498 nan 8.230 nan 0.000 0.451 141 E N 0.933 121.207 120.200 0.123 0.000 2.417 141 E HA -0.007 4.342 4.350 -0.001 0.000 0.261 141 E C -1.037 175.674 176.600 0.184 0.000 1.000 141 E CA 0.028 56.508 56.400 0.133 0.000 0.919 141 E CB 0.328 30.071 29.700 0.072 0.000 0.955 141 E HN 0.230 nan 8.360 nan 0.000 0.455 142 F N 4.754 124.692 119.950 -0.020 0.000 2.421 142 F HA 0.192 4.718 4.527 -0.001 0.000 0.358 142 F C -0.164 175.609 175.800 -0.044 0.000 1.115 142 F CA -1.445 56.517 58.000 -0.064 0.000 1.160 142 F CB 0.550 39.443 39.000 -0.178 0.000 1.123 142 F HN 0.374 nan 8.300 nan 0.000 0.508 143 D N 7.104 127.434 120.400 -0.116 0.000 2.517 143 D HA 0.007 4.646 4.640 -0.001 0.000 0.220 143 D C 1.258 177.182 176.300 -0.627 0.000 1.158 143 D CA 0.020 53.864 54.000 -0.261 0.000 0.992 143 D CB 0.222 40.979 40.800 -0.072 0.000 1.058 143 D HN 0.805 nan 8.370 nan 0.000 0.516 144 M N 2.180 121.189 119.600 -0.985 0.000 2.086 144 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 144 M C 1.138 177.216 176.300 -0.371 0.000 1.067 144 M CA 1.575 56.155 55.300 -1.199 0.000 1.116 144 M CB 0.263 32.355 32.600 -0.848 0.000 1.348 144 M HN 0.151 nan 8.290 nan 0.000 0.407 145 E N 0.188 120.255 120.200 -0.222 0.000 2.058 145 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 145 E C 1.876 178.489 176.600 0.021 0.000 0.997 145 E CA 1.686 58.056 56.400 -0.050 0.000 0.801 145 E CB -0.706 28.959 29.700 -0.059 0.000 0.746 145 E HN 0.714 nan 8.360 nan 0.000 0.450 146 G N 0.035 108.818 108.800 -0.029 0.000 2.394 146 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 146 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 146 G C 1.733 176.663 174.900 0.051 0.000 1.165 146 G CA 0.694 45.801 45.100 0.012 0.000 0.784 146 G HN 0.169 nan 8.290 nan 0.000 0.535 147 V N -0.057 119.893 119.914 0.060 0.000 2.307 147 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 147 V C 2.282 178.487 176.094 0.185 0.000 1.045 147 V CA 1.517 63.916 62.300 0.164 0.000 1.024 147 V CB -0.534 31.502 31.823 0.355 0.000 0.651 147 V HN 0.625 nan 8.190 nan 0.000 0.449 148 W N 1.312 122.627 121.300 0.025 0.000 2.363 148 W HA -0.269 4.390 4.660 -0.001 0.000 0.296 148 W C 2.512 179.052 176.519 0.034 0.000 1.212 148 W CA 2.266 59.636 57.345 0.042 0.000 1.260 148 W CB -0.082 29.385 29.460 0.011 0.000 1.131 148 W HN 0.249 nan 8.180 nan 0.000 0.530 149 K N 0.931 121.400 120.400 0.115 0.000 2.074 149 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 149 K C 1.709 178.273 176.600 -0.059 0.000 1.048 149 K CA 2.009 58.310 56.287 0.023 0.000 0.926 149 K CB -0.419 32.112 32.500 0.051 0.000 0.713 149 K HN -0.085 nan 8.250 nan 0.000 0.444 150 E N -0.284 119.893 120.200 -0.038 0.000 2.216 150 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 150 E C 1.910 178.450 176.600 -0.100 0.000 0.988 150 E CA 0.727 57.103 56.400 -0.041 0.000 0.834 150 E CB -0.149 29.558 29.700 0.011 0.000 0.772 150 E HN 0.356 nan 8.360 nan 0.000 0.479 151 M N 0.584 120.065 119.600 -0.198 0.000 2.117 151 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 151 M C 1.889 177.947 176.300 -0.403 0.000 1.065 151 M CA 1.392 56.490 55.300 -0.336 0.000 1.114 151 M CB -0.893 31.296 32.600 -0.684 0.000 1.361 151 M HN 0.129 nan 8.290 nan 0.000 0.408 152 E N 0.063 119.979 120.200 -0.473 0.000 2.118 152 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 152 E C 1.710 178.223 176.600 -0.145 0.000 0.992 152 E CA 0.951 57.180 56.400 -0.285 0.000 0.804 152 E CB -0.244 29.344 29.700 -0.188 0.000 0.741 152 E HN 0.500 nan 8.360 nan 0.000 0.458 153 N N 0.716 119.348 118.700 -0.113 0.000 2.381 153 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 153 N C 1.811 177.282 175.510 -0.066 0.000 1.025 153 N CA 0.636 53.646 53.050 -0.067 0.000 0.888 153 N CB -0.061 38.399 38.487 -0.044 0.000 0.965 153 N HN 0.201 nan 8.380 nan 0.000 0.438 154 L N 0.089 121.263 121.223 -0.082 0.000 2.083 154 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 154 L C 2.073 178.897 176.870 -0.077 0.000 1.083 154 L CA 0.794 55.588 54.840 -0.077 0.000 0.752 154 L CB -0.339 41.675 42.059 -0.075 0.000 0.899 154 L HN -0.018 nan 8.230 nan 0.000 0.433 155 V N -0.269 119.596 119.914 -0.081 0.000 2.379 155 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 155 V C 2.495 178.561 176.094 -0.047 0.000 1.044 155 V CA 1.538 63.803 62.300 -0.059 0.000 1.036 155 V CB -0.494 31.301 31.823 -0.047 0.000 0.664 155 V HN 0.410 nan 8.190 nan 0.000 0.453 156 K N -0.010 120.363 120.400 -0.045 0.000 2.113 156 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 156 K C 1.111 177.689 176.600 -0.037 0.000 1.047 156 K CA 1.900 58.167 56.287 -0.034 0.000 0.928 156 K CB -0.113 32.368 32.500 -0.031 0.000 0.716 156 K HN 0.404 nan 8.250 nan 0.000 0.446 157 D N -0.937 119.437 120.400 -0.044 0.000 2.358 157 D HA 0.116 4.755 4.640 -0.001 0.000 0.224 157 D C 0.591 176.860 176.300 -0.051 0.000 1.123 157 D CA 0.653 54.627 54.000 -0.043 0.000 0.833 157 D CB 0.620 41.396 40.800 -0.039 0.000 0.946 157 D HN 0.451 nan 8.370 nan 0.000 0.505 158 G N 0.987 109.749 108.800 -0.064 0.000 2.180 158 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 158 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 158 G C 1.108 175.962 174.900 -0.077 0.000 0.989 158 G CA 0.568 45.614 45.100 -0.090 0.000 0.692 158 G HN 0.443 nan 8.290 nan 0.000 0.526 159 L N -1.241 119.945 121.223 -0.062 0.000 2.270 159 L HA 0.275 4.614 4.340 -0.001 0.000 0.210 159 L C 0.921 177.757 176.870 -0.056 0.000 1.104 159 L CA 0.572 55.381 54.840 -0.051 0.000 0.804 159 L CB 0.187 42.192 42.059 -0.091 0.000 0.937 159 L HN 0.172 nan 8.230 nan 0.000 0.450 160 V N -0.384 119.485 119.914 -0.076 0.000 2.709 160 V HA 0.230 4.349 4.120 -0.001 0.000 0.308 160 V C 0.386 176.438 176.094 -0.070 0.000 1.062 160 V CA -0.818 61.437 62.300 -0.074 0.000 0.901 160 V CB 2.291 34.061 31.823 -0.087 0.000 1.003 160 V HN 0.009 nan 8.190 nan 0.000 0.425 161 K N 1.098 121.445 120.400 -0.088 0.000 2.137 161 K HA 0.213 4.533 4.320 -0.001 0.000 0.202 161 K C 0.093 176.723 176.600 0.051 0.000 1.052 161 K CA 0.831 57.044 56.287 -0.124 0.000 0.961 161 K CB 0.260 32.538 32.500 -0.370 0.000 0.741 161 K HN 0.643 nan 8.250 nan 0.000 0.452 162 D N 0.044 120.475 120.400 0.052 0.000 2.661 162 D HA 0.340 4.979 4.640 -0.001 0.000 0.228 162 D C -0.510 175.836 176.300 0.077 0.000 1.183 162 D CA -0.525 53.550 54.000 0.125 0.000 0.844 162 D CB 2.547 43.484 40.800 0.228 0.000 1.555 162 D HN -0.074 nan 8.370 nan 0.000 0.453 163 I N -1.862 118.768 120.570 0.100 0.000 2.603 163 I HA 0.894 5.063 4.170 -0.001 0.000 0.300 163 I C 0.104 176.412 176.117 0.318 0.000 1.017 163 I CA -0.681 60.664 61.300 0.075 0.000 1.098 163 I CB 2.242 40.090 38.000 -0.254 0.000 1.279 163 I HN 0.371 nan 8.210 nan 0.000 0.437 164 G N 3.078 112.098 108.800 0.367 0.000 2.788 164 G HA2 0.717 4.676 3.960 -0.001 0.000 0.293 164 G HA3 0.717 4.676 3.960 -0.001 0.000 0.293 164 G C -1.181 174.062 174.900 0.571 0.000 1.392 164 G CA -0.609 44.819 45.100 0.547 0.000 0.810 164 G HN 0.960 nan 8.290 nan 0.000 0.508 165 V N -3.296 116.746 119.914 0.213 0.000 2.876 165 V HA 0.794 4.913 4.120 -0.001 0.000 0.312 165 V C -0.353 175.579 176.094 -0.270 0.000 1.085 165 V CA -1.095 61.127 62.300 -0.129 0.000 0.945 165 V CB 1.011 32.309 31.823 -0.874 0.000 1.017 165 V HN 0.929 nan 8.190 nan 0.000 0.428 166 C N 2.919 122.099 119.300 -0.200 0.000 2.470 166 C HA 0.638 5.098 4.460 -0.001 0.000 0.341 166 C C 0.638 175.627 174.990 -0.002 0.000 1.190 166 C CA -0.331 58.579 59.018 -0.181 0.000 1.904 166 C CB 0.952 28.537 27.740 -0.258 0.000 2.354 166 C HN 1.116 nan 8.230 nan 0.000 0.509 167 N N 0.312 119.042 118.700 0.049 0.000 2.740 167 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 167 N C -0.888 174.787 175.510 0.275 0.000 1.062 167 N CA 0.863 53.995 53.050 0.137 0.000 0.704 167 N CB -1.112 37.011 38.487 -0.607 0.000 0.968 167 N HN 0.734 nan 8.380 nan 0.000 0.547 168 Y N 0.587 120.950 120.300 0.105 0.000 2.340 168 Y HA 0.466 5.015 4.550 -0.001 0.000 0.327 168 Y C 1.654 177.688 175.900 0.223 0.000 1.321 168 Y CA -0.124 58.022 58.100 0.077 0.000 1.433 168 Y CB 0.813 39.275 38.460 0.004 0.000 1.373 168 Y HN 0.155 nan 8.280 nan 0.000 0.538 169 T N -3.242 111.434 114.554 0.204 0.000 2.907 169 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 169 T C 0.499 175.299 174.700 0.165 0.000 1.066 169 T CA -0.733 61.497 62.100 0.216 0.000 1.012 169 T CB 0.929 69.896 68.868 0.165 0.000 1.184 169 T HN 0.251 nan 8.240 nan 0.000 0.522 170 V N 1.150 121.149 119.914 0.142 0.000 2.343 170 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 170 V C 2.942 179.083 176.094 0.079 0.000 1.051 170 V CA 2.594 64.961 62.300 0.112 0.000 1.036 170 V CB -1.470 30.410 31.823 0.096 0.000 0.654 170 V HN 1.103 nan 8.190 nan 0.000 0.451 171 T N -0.124 114.467 114.554 0.062 0.000 2.635 171 T HA -0.270 4.080 4.350 -0.001 0.000 0.267 171 T C 1.938 176.630 174.700 -0.014 0.000 1.040 171 T CA 1.861 63.976 62.100 0.026 0.000 1.156 171 T CB -0.271 68.615 68.868 0.029 0.000 0.863 171 T HN 0.475 nan 8.240 nan 0.000 0.430 172 K N 0.299 120.662 120.400 -0.061 0.000 2.057 172 K HA 0.002 4.321 4.320 -0.001 0.000 0.207 172 K C 2.262 178.894 176.600 0.053 0.000 1.049 172 K CA 0.819 56.998 56.287 -0.179 0.000 0.931 172 K CB -0.398 31.724 32.500 -0.629 0.000 0.714 172 K HN 0.129 nan 8.250 nan 0.000 0.440 173 L N 2.102 123.453 121.223 0.212 0.000 2.012 173 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 173 L C 1.612 178.458 176.870 -0.039 0.000 1.073 173 L CA 1.784 56.718 54.840 0.156 0.000 0.748 173 L CB -0.570 41.560 42.059 0.118 0.000 0.891 173 L HN 0.144 nan 8.230 nan 0.000 0.431 174 N N -0.159 118.520 118.700 -0.036 0.000 2.069 174 N HA -0.241 4.499 4.740 -0.001 0.000 0.191 174 N C 1.992 177.449 175.510 -0.088 0.000 1.031 174 N CA 1.577 54.580 53.050 -0.078 0.000 0.852 174 N CB -0.452 38.023 38.487 -0.021 0.000 1.018 174 N HN 0.392 nan 8.380 nan 0.000 0.423 175 R N 0.540 121.000 120.500 -0.066 0.000 2.096 175 R HA -0.135 4.204 4.340 -0.001 0.000 0.240 175 R C 2.074 178.303 176.300 -0.119 0.000 1.139 175 R CA 1.216 57.266 56.100 -0.084 0.000 0.952 175 R CB -0.394 29.853 30.300 -0.088 0.000 0.854 175 R HN 0.162 nan 8.270 nan 0.000 0.436 176 L N 1.003 122.148 121.223 -0.130 0.000 2.056 176 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 176 L C 1.994 178.690 176.870 -0.290 0.000 1.078 176 L CA 1.574 56.264 54.840 -0.251 0.000 0.749 176 L CB -0.395 41.477 42.059 -0.312 0.000 0.901 176 L HN 0.250 nan 8.230 nan 0.000 0.433 177 L N -0.806 120.264 121.223 -0.255 0.000 2.191 177 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 177 L C 2.674 179.452 176.870 -0.153 0.000 1.103 177 L CA 0.964 55.659 54.840 -0.241 0.000 0.769 177 L CB -0.510 41.344 42.059 -0.341 0.000 0.908 177 L HN 0.263 nan 8.230 nan 0.000 0.438 178 R N -1.090 119.337 120.500 -0.123 0.000 2.148 178 R HA -0.096 4.243 4.340 -0.001 0.000 0.223 178 R C 2.505 178.770 176.300 -0.058 0.000 1.088 178 R CA 1.376 57.432 56.100 -0.074 0.000 0.985 178 R CB -0.106 30.157 30.300 -0.061 0.000 0.880 178 R HN 0.241 nan 8.270 nan 0.000 0.451 179 S N 0.349 116.004 115.700 -0.075 0.000 2.452 179 S HA 0.179 4.649 4.470 -0.001 0.000 0.225 179 S C 0.736 175.339 174.600 0.004 0.000 1.057 179 S CA 0.133 58.311 58.200 -0.036 0.000 0.949 179 S CB 0.068 63.241 63.200 -0.044 0.000 0.836 179 S HN 0.301 nan 8.310 nan 0.000 0.518 180 A N 2.081 124.875 122.820 -0.043 0.000 2.584 180 A HA 0.166 4.485 4.320 -0.001 0.000 0.239 180 A C 1.001 178.662 177.584 0.127 0.000 1.043 180 A CA 0.228 52.319 52.037 0.089 0.000 0.756 180 A CB 0.066 19.010 19.000 -0.093 0.000 0.963 180 A HN 0.646 nan 8.150 nan 0.000 0.511 181 K N 1.803 122.319 120.400 0.193 0.000 2.076 181 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 181 K C -0.037 176.653 176.600 0.149 0.000 1.051 181 K CA 0.982 57.346 56.287 0.129 0.000 0.949 181 K CB 0.012 32.573 32.500 0.102 0.000 0.726 181 K HN 0.758 nan 8.250 nan 0.000 0.443 182 I N 3.631 124.349 120.570 0.247 0.000 2.354 182 I HA 0.200 4.369 4.170 -0.001 0.000 0.286 182 I C -2.390 173.967 176.117 0.399 0.000 1.007 182 I CA -2.677 58.773 61.300 0.250 0.000 1.167 182 I CB 1.497 39.612 38.000 0.193 0.000 1.320 182 I HN -0.104 nan 8.210 nan 0.000 0.458 183 P HA 0.189 nan 4.420 nan 0.000 0.272 183 P C -2.580 174.866 177.300 0.244 0.000 1.240 183 P CA -1.619 61.556 63.100 0.125 0.000 0.791 183 P CB -0.375 31.353 31.700 0.047 0.000 0.978 184 P HA 0.017 nan 4.420 nan 0.000 0.267 184 P C 0.502 177.920 177.300 0.196 0.000 1.205 184 P CA 0.221 63.455 63.100 0.224 0.000 0.765 184 P CB 0.412 32.060 31.700 -0.086 0.000 0.828 185 A N 4.181 127.154 122.820 0.255 0.000 1.902 185 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 185 A C 0.927 178.648 177.584 0.227 0.000 1.181 185 A CA 1.491 53.661 52.037 0.221 0.000 0.623 185 A CB -0.312 18.832 19.000 0.240 0.000 0.818 185 A HN 0.462 nan 8.150 nan 0.000 0.443 186 V N -1.581 118.488 119.914 0.259 0.000 2.760 186 V HA 0.362 4.482 4.120 -0.001 0.000 0.309 186 V C -0.926 175.286 176.094 0.198 0.000 1.077 186 V CA -0.889 61.573 62.300 0.269 0.000 0.910 186 V CB 1.409 33.474 31.823 0.403 0.000 1.008 186 V HN 0.332 nan 8.190 nan 0.000 0.424 187 C N 4.981 124.302 119.300 0.036 0.000 2.264 187 C HA 0.573 5.033 4.460 -0.001 0.000 0.324 187 C C -0.038 174.880 174.990 -0.121 0.000 1.267 187 C CA -0.328 58.648 59.018 -0.070 0.000 1.618 187 C CB 0.358 28.053 27.740 -0.075 0.000 2.278 187 C HN 0.993 nan 8.230 nan 0.000 0.499 188 Q N 6.405 126.075 119.800 -0.217 0.000 2.278 188 Q HA 0.634 4.973 4.340 -0.001 0.000 0.257 188 Q C -0.950 175.039 176.000 -0.018 0.000 0.928 188 Q CA -0.219 55.508 55.803 -0.125 0.000 0.932 188 Q CB 0.875 29.503 28.738 -0.183 0.000 1.221 188 Q HN 0.767 nan 8.270 nan 0.000 0.434 189 M N 2.288 121.840 119.600 -0.079 0.000 2.531 189 M HA 0.269 4.748 4.480 -0.001 0.000 0.286 189 M C -0.925 174.912 176.300 -0.771 0.000 1.232 189 M CA -0.664 54.479 55.300 -0.262 0.000 0.877 189 M CB 1.920 34.415 32.600 -0.175 0.000 1.726 189 M HN 0.696 nan 8.290 nan 0.000 0.463 190 E N 2.358 121.786 120.200 -1.287 0.000 2.351 190 E HA 0.357 4.707 4.350 -0.001 0.000 0.266 190 E C -1.401 175.039 176.600 -0.267 0.000 1.031 190 E CA 0.486 56.251 56.400 -1.059 0.000 0.911 190 E CB 0.580 29.879 29.700 -0.668 0.000 0.986 190 E HN 0.520 nan 8.360 nan 0.000 0.446 191 M N 3.885 123.399 119.600 -0.143 0.000 2.371 191 M HA 0.336 4.815 4.480 -0.001 0.000 0.287 191 M C -1.422 174.944 176.300 0.109 0.000 1.149 191 M CA -0.665 54.587 55.300 -0.080 0.000 0.929 191 M CB 2.299 34.831 32.600 -0.113 0.000 1.683 191 M HN 0.702 nan 8.290 nan 0.000 0.470 192 H N -0.269 118.913 119.070 0.186 0.000 2.919 192 H HA 0.443 4.998 4.556 -0.001 0.000 0.270 192 H C -3.335 171.782 175.328 -0.352 0.000 1.412 192 H CA -1.645 54.384 56.048 -0.031 0.000 1.261 192 H CB 0.001 29.746 29.762 -0.029 0.000 1.850 192 H HN 0.243 nan 8.280 nan 0.000 0.478 193 P HA 0.148 nan 4.420 nan 0.000 0.262 193 P C 1.048 178.277 177.300 -0.117 0.000 1.182 193 P CA 2.567 65.270 63.100 -0.662 0.000 0.761 193 P CB 0.504 31.763 31.700 -0.735 0.000 0.795 194 G N 1.558 110.309 108.800 -0.082 0.000 2.199 194 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 194 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 194 G C -0.285 174.709 174.900 0.156 0.000 0.982 194 G CA -0.197 44.940 45.100 0.061 0.000 0.632 194 G HN 0.616 nan 8.290 nan 0.000 0.529 195 W N 1.218 122.311 121.300 -0.344 0.000 1.896 195 W HA 0.425 5.084 4.660 -0.001 0.000 0.302 195 W C 0.430 176.729 176.519 -0.368 0.000 1.016 195 W CA -0.501 56.584 57.345 -0.432 0.000 1.200 195 W CB 0.071 29.150 29.460 -0.634 0.000 1.226 195 W HN 0.111 nan 8.180 nan 0.000 0.308 196 K N 1.363 121.476 120.400 -0.479 0.000 2.167 196 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 196 K C 1.068 177.412 176.600 -0.426 0.000 1.052 196 K CA 0.354 56.495 56.287 -0.244 0.000 0.956 196 K CB -0.007 32.448 32.500 -0.076 0.000 0.735 196 K HN 0.156 nan 8.250 nan 0.000 0.451 197 N N 2.195 120.420 118.700 -0.792 0.000 2.686 197 N HA -0.194 4.546 4.740 -0.001 0.000 0.261 197 N C -0.359 174.999 175.510 -0.254 0.000 1.001 197 N CA 0.581 53.264 53.050 -0.612 0.000 0.764 197 N CB -0.846 37.333 38.487 -0.513 0.000 0.898 197 N HN 0.243 nan 8.380 nan 0.000 0.544 198 D N 0.050 120.340 120.400 -0.183 0.000 2.218 198 D HA -0.157 4.483 4.640 -0.001 0.000 0.204 198 D C 1.666 177.958 176.300 -0.014 0.000 0.976 198 D CA 0.868 54.855 54.000 -0.021 0.000 0.853 198 D CB 0.225 41.002 40.800 -0.039 0.000 0.939 198 D HN 0.637 nan 8.370 nan 0.000 0.481 199 K N 0.626 120.982 120.400 -0.073 0.000 2.009 199 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 199 K C 2.147 178.760 176.600 0.022 0.000 1.049 199 K CA 0.939 57.208 56.287 -0.030 0.000 0.929 199 K CB -0.202 32.276 32.500 -0.036 0.000 0.714 199 K HN -0.051 nan 8.250 nan 0.000 0.440 200 I N 0.805 121.391 120.570 0.026 0.000 2.286 200 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 200 I C 1.913 178.109 176.117 0.132 0.000 1.115 200 I CA 1.019 62.365 61.300 0.076 0.000 1.392 200 I CB -0.393 37.647 38.000 0.067 0.000 1.065 200 I HN 0.243 nan 8.210 nan 0.000 0.418 201 F N 1.742 121.643 119.950 -0.083 0.000 2.102 201 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 201 F C 2.435 178.194 175.800 -0.069 0.000 1.105 201 F CA 1.932 59.875 58.000 -0.094 0.000 1.239 201 F CB -0.847 38.079 39.000 -0.123 0.000 0.991 201 F HN 0.228 nan 8.300 nan 0.000 0.474 202 E N -0.270 119.935 120.200 0.008 0.000 2.153 202 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 202 E C 2.279 178.848 176.600 -0.051 0.000 0.988 202 E CA 0.973 57.305 56.400 -0.112 0.000 0.811 202 E CB -0.284 29.355 29.700 -0.102 0.000 0.746 202 E HN 0.414 nan 8.360 nan 0.000 0.466 203 A N 0.518 123.357 122.820 0.030 0.000 1.929 203 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 203 A C 2.352 180.016 177.584 0.133 0.000 1.176 203 A CA 0.840 52.928 52.037 0.085 0.000 0.628 203 A CB -0.596 18.478 19.000 0.123 0.000 0.816 203 A HN 0.334 nan 8.150 nan 0.000 0.444 204 C N -0.428 118.943 119.300 0.119 0.000 2.453 204 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 204 C C 2.657 177.693 174.990 0.076 0.000 1.262 204 C CA 1.122 60.214 59.018 0.123 0.000 1.718 204 C CB -1.001 26.818 27.740 0.131 0.000 2.031 204 C HN 0.593 nan 8.230 nan 0.000 0.480 205 K N 0.984 121.380 120.400 -0.007 0.000 2.074 205 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 205 K C 2.141 178.684 176.600 -0.095 0.000 1.048 205 K CA 1.471 57.699 56.287 -0.099 0.000 0.926 205 K CB -0.281 32.054 32.500 -0.275 0.000 0.713 205 K HN 0.477 nan 8.250 nan 0.000 0.444 206 K N 0.116 120.434 120.400 -0.138 0.000 2.209 206 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 206 K C 1.177 177.573 176.600 -0.340 0.000 1.048 206 K CA 1.149 57.278 56.287 -0.264 0.000 0.940 206 K CB 0.133 32.419 32.500 -0.357 0.000 0.729 206 K HN 0.284 nan 8.250 nan 0.000 0.451 207 H N -1.396 117.665 119.070 -0.015 0.000 2.594 207 H HA 0.149 4.704 4.556 -0.001 0.000 0.279 207 H C 0.697 176.029 175.328 0.006 0.000 1.042 207 H CA 0.649 56.693 56.048 -0.007 0.000 1.177 207 H CB 1.110 30.866 29.762 -0.011 0.000 1.524 207 H HN 0.447 nan 8.280 nan 0.000 0.537 208 G N 1.800 110.646 108.800 0.078 0.000 2.179 208 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 208 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 208 G C 0.145 175.107 174.900 0.104 0.000 1.010 208 G CA 0.168 45.312 45.100 0.073 0.000 0.736 208 G HN 0.340 nan 8.290 nan 0.000 0.513 209 I N 0.661 121.299 120.570 0.114 0.000 2.342 209 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 209 I C 0.827 177.022 176.117 0.129 0.000 1.010 209 I CA -1.133 60.237 61.300 0.117 0.000 1.308 209 I CB 0.923 38.974 38.000 0.084 0.000 1.400 209 I HN 0.284 nan 8.210 nan 0.000 0.488 210 H N 6.425 125.523 119.070 0.046 0.000 2.629 210 H HA 0.444 5.000 4.556 -0.001 0.000 0.357 210 H C -0.844 174.465 175.328 -0.032 0.000 1.121 210 H CA -0.116 55.922 56.048 -0.016 0.000 1.406 210 H CB 1.143 30.869 29.762 -0.059 0.000 1.456 210 H HN 0.371 nan 8.280 nan 0.000 0.579 211 I N 4.377 124.377 120.570 -0.950 0.000 2.436 211 I HA 0.402 4.572 4.170 -0.001 0.000 0.289 211 I C -0.679 174.932 176.117 -0.844 0.000 1.010 211 I CA -0.311 60.589 61.300 -0.666 0.000 1.098 211 I CB 1.266 38.964 38.000 -0.503 0.000 1.266 211 I HN 0.883 nan 8.210 nan 0.000 0.434 212 T N 7.055 121.374 114.554 -0.391 0.000 2.795 212 T HA 0.699 5.048 4.350 -0.001 0.000 0.282 212 T C 0.175 174.807 174.700 -0.113 0.000 0.980 212 T CA -0.127 61.881 62.100 -0.153 0.000 1.012 212 T CB 1.228 70.160 68.868 0.107 0.000 0.936 212 T HN 1.145 nan 8.240 nan 0.000 0.457 213 A N 3.903 126.677 122.820 -0.076 0.000 2.279 213 A HA 0.577 4.896 4.320 -0.001 0.000 0.306 213 A C -0.285 177.372 177.584 0.122 0.000 1.300 213 A CA -0.688 51.326 52.037 -0.038 0.000 0.925 213 A CB -0.365 18.629 19.000 -0.011 0.000 1.152 213 A HN 0.819 nan 8.150 nan 0.000 0.544 214 Y N 1.394 121.741 120.300 0.079 0.000 2.374 214 Y HA 0.523 5.072 4.550 -0.001 0.000 0.322 214 Y C 0.581 176.592 175.900 0.185 0.000 1.275 214 Y CA -1.198 56.977 58.100 0.125 0.000 1.307 214 Y CB 0.433 38.953 38.460 0.100 0.000 1.282 214 Y HN 0.763 nan 8.280 nan 0.000 0.509 215 S N 1.908 117.949 115.700 0.569 0.000 3.559 215 S HA -0.128 4.341 4.470 -0.001 0.000 0.369 215 S C -1.788 172.973 174.600 0.268 0.000 0.987 215 S CA 0.657 59.098 58.200 0.402 0.000 1.187 215 S CB -1.301 62.186 63.200 0.479 0.000 0.914 215 S HN 0.848 nan 8.310 nan 0.000 0.480 216 P HA -0.007 nan 4.420 nan 0.000 0.230 216 P C 0.937 178.311 177.300 0.123 0.000 1.158 216 P CA 0.706 63.937 63.100 0.219 0.000 0.769 216 P CB -0.004 31.817 31.700 0.203 0.000 0.807 217 L N -2.066 119.187 121.223 0.049 0.000 2.607 217 L HA 0.347 4.687 4.340 -0.001 0.000 0.228 217 L C 1.449 178.230 176.870 -0.148 0.000 1.123 217 L CA 0.645 55.474 54.840 -0.017 0.000 0.890 217 L CB -0.704 41.368 42.059 0.021 0.000 1.103 217 L HN 0.079 nan 8.230 nan 0.000 0.468 218 G N 0.074 108.676 108.800 -0.331 0.000 2.141 218 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.231 218 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.231 218 G C 0.357 175.137 174.900 -0.199 0.000 0.984 218 G CA 0.397 45.171 45.100 -0.544 0.000 0.660 218 G HN 0.376 nan 8.290 nan 0.000 0.525 219 S N -1.704 113.969 115.700 -0.044 0.000 3.381 219 S HA -0.175 4.295 4.470 -0.001 0.000 0.636 219 S C 2.076 176.660 174.600 -0.027 0.000 2.614 219 S CA 1.818 60.044 58.200 0.043 0.000 2.810 219 S CB -1.178 62.117 63.200 0.158 0.000 0.331 219 S HN 2.243 nan 8.310 nan 0.000 1.788 220 S N 0.309 115.978 115.700 -0.052 0.000 2.395 220 S HA 0.028 4.497 4.470 -0.001 0.000 0.225 220 S C 1.382 175.943 174.600 -0.065 0.000 1.027 220 S CA 1.363 59.517 58.200 -0.076 0.000 0.965 220 S CB -0.590 62.540 63.200 -0.116 0.000 0.812 220 S HN 0.682 nan 8.310 nan 0.000 0.482 221 E N 1.946 122.120 120.200 -0.044 0.000 2.085 221 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 221 E C 1.067 177.643 176.600 -0.040 0.000 0.994 221 E CA 1.095 57.476 56.400 -0.032 0.000 0.801 221 E CB -0.084 29.618 29.700 0.004 0.000 0.743 221 E HN 0.543 nan 8.360 nan 0.000 0.453 222 K N 0.681 121.048 120.400 -0.055 0.000 3.084 222 K HA 0.153 4.473 4.320 -0.001 0.000 0.210 222 K C -0.514 176.022 176.600 -0.107 0.000 1.137 222 K CA -0.289 55.955 56.287 -0.071 0.000 1.010 222 K CB 0.381 32.845 32.500 -0.061 0.000 0.806 222 K HN 0.030 nan 8.250 nan 0.000 0.460 223 N N 1.594 120.244 118.700 -0.083 0.000 2.412 223 N HA -0.029 4.711 4.740 -0.001 0.000 0.258 223 N C 0.391 175.871 175.510 -0.050 0.000 1.236 223 N CA 0.467 53.474 53.050 -0.072 0.000 0.882 223 N CB 0.733 39.193 38.487 -0.045 0.000 1.066 223 N HN 0.277 nan 8.380 nan 0.000 0.465 224 L N 3.122 124.310 121.223 -0.058 0.000 2.607 224 L HA 0.150 4.489 4.340 -0.001 0.000 0.228 224 L C 2.124 178.995 176.870 0.001 0.000 1.123 224 L CA -0.082 54.732 54.840 -0.043 0.000 0.890 224 L CB 0.013 42.016 42.059 -0.094 0.000 1.103 224 L HN 0.597 nan 8.230 nan 0.000 0.468 225 A N -0.792 122.055 122.820 0.046 0.000 2.070 225 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 225 A C 1.758 179.362 177.584 0.034 0.000 1.159 225 A CA 1.197 53.268 52.037 0.056 0.000 0.656 225 A CB -0.540 18.520 19.000 0.099 0.000 0.800 225 A HN 0.491 nan 8.150 nan 0.000 0.453 226 H N -1.065 117.986 119.070 -0.032 0.000 2.520 226 H HA 0.075 4.631 4.556 -0.001 0.000 0.284 226 H C -0.474 174.836 175.328 -0.030 0.000 1.037 226 H CA -0.390 55.642 56.048 -0.028 0.000 1.168 226 H CB 0.311 30.058 29.762 -0.026 0.000 1.497 226 H HN 0.483 nan 8.280 nan 0.000 0.547 227 D N 2.556 122.987 120.400 0.051 0.000 2.351 227 D HA 0.001 4.641 4.640 -0.001 0.000 0.251 227 D C -1.490 174.806 176.300 -0.007 0.000 1.137 227 D CA -1.747 52.260 54.000 0.012 0.000 0.879 227 D CB 2.293 43.081 40.800 -0.019 0.000 1.181 227 D HN 0.113 nan 8.370 nan 0.000 0.448 228 P HA -0.150 nan 4.420 nan 0.000 0.216 228 P C 1.686 178.975 177.300 -0.018 0.000 1.150 228 P CA 0.602 63.695 63.100 -0.011 0.000 0.837 228 P CB 0.315 32.012 31.700 -0.005 0.000 0.786 229 V N 0.245 120.146 119.914 -0.022 0.000 2.295 229 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 229 V C 2.827 178.902 176.094 -0.030 0.000 1.049 229 V CA 1.794 64.078 62.300 -0.026 0.000 1.024 229 V CB -1.270 30.530 31.823 -0.039 0.000 0.648 229 V HN -0.050 nan 8.190 nan 0.000 0.447 230 V N -0.166 119.721 119.914 -0.044 0.000 2.358 230 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 230 V C 2.396 178.474 176.094 -0.026 0.000 1.047 230 V CA 1.943 64.218 62.300 -0.041 0.000 1.035 230 V CB -0.693 31.096 31.823 -0.056 0.000 0.658 230 V HN 0.598 nan 8.190 nan 0.000 0.452 231 E N 0.009 120.188 120.200 -0.035 0.000 2.110 231 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 231 E C 2.272 178.855 176.600 -0.030 0.000 0.988 231 E CA 1.256 57.630 56.400 -0.045 0.000 0.804 231 E CB -0.138 29.527 29.700 -0.058 0.000 0.745 231 E HN 0.517 nan 8.360 nan 0.000 0.458 232 K N 0.776 121.165 120.400 -0.018 0.000 2.002 232 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 232 K C 2.111 178.713 176.600 0.003 0.000 1.048 232 K CA 1.324 57.606 56.287 -0.007 0.000 0.930 232 K CB -0.010 32.489 32.500 -0.001 0.000 0.714 232 K HN -0.037 nan 8.250 nan 0.000 0.438 233 V N 1.326 121.250 119.914 0.016 0.000 2.287 233 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 233 V C 2.453 178.563 176.094 0.026 0.000 1.053 233 V CA 2.048 64.374 62.300 0.042 0.000 1.027 233 V CB -0.862 31.005 31.823 0.073 0.000 0.646 233 V HN 0.497 nan 8.190 nan 0.000 0.447 234 A N 0.517 123.340 122.820 0.005 0.000 1.883 234 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 234 A C 2.084 179.637 177.584 -0.052 0.000 1.186 234 A CA 2.162 54.183 52.037 -0.027 0.000 0.624 234 A CB -0.734 18.245 19.000 -0.034 0.000 0.822 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 N N 0.109 118.785 118.700 -0.040 0.000 2.166 235 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 235 N C 1.573 177.060 175.510 -0.038 0.000 1.019 235 N CA 1.549 54.573 53.050 -0.043 0.000 0.856 235 N CB -0.336 38.132 38.487 -0.033 0.000 0.993 235 N HN 0.592 nan 8.380 nan 0.000 0.426 236 K N 0.396 120.783 120.400 -0.021 0.000 2.148 236 K HA 0.058 4.377 4.320 -0.001 0.000 0.204 236 K C 1.600 178.186 176.600 -0.023 0.000 1.050 236 K CA 0.652 56.932 56.287 -0.011 0.000 0.942 236 K CB 0.082 32.589 32.500 0.012 0.000 0.724 236 K HN 0.196 nan 8.250 nan 0.000 0.446 237 L N -0.003 121.193 121.223 -0.044 0.000 2.616 237 L HA 0.103 4.442 4.340 -0.001 0.000 0.229 237 L C 0.066 176.824 176.870 -0.186 0.000 1.110 237 L CA -0.243 54.544 54.840 -0.089 0.000 0.884 237 L CB -0.327 41.690 42.059 -0.070 0.000 1.115 237 L HN 0.234 nan 8.230 nan 0.000 0.481 238 N N 1.412 120.023 118.700 -0.148 0.000 2.727 238 N HA -0.165 4.575 4.740 -0.001 0.000 0.251 238 N C -0.695 174.665 175.510 -0.249 0.000 1.040 238 N CA 0.683 53.637 53.050 -0.159 0.000 0.712 238 N CB -0.359 38.048 38.487 -0.134 0.000 0.912 238 N HN 0.165 nan 8.380 nan 0.000 0.545 239 K N -0.499 119.742 120.400 -0.263 0.000 2.400 239 K HA 0.513 4.832 4.320 -0.001 0.000 0.246 239 K C 0.288 176.798 176.600 -0.150 0.000 0.995 239 K CA -0.431 55.668 56.287 -0.313 0.000 0.840 239 K CB 0.911 33.079 32.500 -0.554 0.000 1.293 239 K HN 0.299 nan 8.250 nan 0.000 0.445 240 T N -1.592 112.905 114.554 -0.094 0.000 2.899 240 T HA 0.164 4.514 4.350 -0.001 0.000 0.295 240 T C -1.788 172.905 174.700 -0.012 0.000 1.033 240 T CA -1.269 60.805 62.100 -0.045 0.000 1.084 240 T CB 0.827 69.686 68.868 -0.015 0.000 0.979 240 T HN 0.115 nan 8.240 nan 0.000 0.532 241 P HA -0.140 nan 4.420 nan 0.000 0.217 241 P C 1.842 179.165 177.300 0.038 0.000 1.158 241 P CA 1.825 64.923 63.100 -0.004 0.000 0.887 241 P CB -0.492 31.184 31.700 -0.039 0.000 0.792 242 G N -0.656 108.170 108.800 0.043 0.000 2.440 242 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 242 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 242 G C 1.575 176.545 174.900 0.117 0.000 1.154 242 G CA 0.850 45.994 45.100 0.073 0.000 0.767 242 G HN 0.324 nan 8.290 nan 0.000 0.552 243 Q N -0.425 119.455 119.800 0.135 0.000 2.050 243 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 243 Q C 2.887 179.101 176.000 0.356 0.000 0.980 243 Q CA 1.455 57.401 55.803 0.239 0.000 0.840 243 Q CB -0.257 28.611 28.738 0.218 0.000 0.898 243 Q HN 0.377 nan 8.270 nan 0.000 0.424 244 V N 0.968 121.059 119.914 0.296 0.000 2.287 244 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 244 V C 2.171 178.421 176.094 0.260 0.000 1.053 244 V CA 1.617 64.116 62.300 0.331 0.000 1.027 244 V CB -0.491 31.447 31.823 0.192 0.000 0.646 244 V HN 0.350 nan 8.190 nan 0.000 0.447 245 L N -0.798 120.522 121.223 0.162 0.000 2.046 245 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 245 L C 2.302 179.308 176.870 0.227 0.000 1.077 245 L CA 1.714 56.631 54.840 0.129 0.000 0.747 245 L CB -0.466 41.626 42.059 0.055 0.000 0.896 245 L HN 0.265 nan 8.230 nan 0.000 0.432 246 I N -0.608 120.074 120.570 0.187 0.000 2.353 246 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 246 I C 2.569 178.756 176.117 0.118 0.000 1.119 246 I CA 0.788 62.180 61.300 0.153 0.000 1.417 246 I CB -0.154 37.910 38.000 0.106 0.000 1.078 246 I HN 0.134 nan 8.210 nan 0.000 0.421 247 K N 0.633 121.094 120.400 0.102 0.000 2.057 247 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 247 K C 1.875 178.557 176.600 0.137 0.000 1.050 247 K CA 1.403 57.655 56.287 -0.058 0.000 0.935 247 K CB -0.701 31.640 32.500 -0.265 0.000 0.715 247 K HN 0.354 nan 8.250 nan 0.000 0.439 248 W N 0.977 122.336 121.300 0.098 0.000 2.321 248 W HA -0.279 4.381 4.660 -0.001 0.000 0.306 248 W C 1.838 178.487 176.519 0.217 0.000 1.217 248 W CA 2.864 60.337 57.345 0.213 0.000 1.257 248 W CB -0.518 29.000 29.460 0.096 0.000 1.145 248 W HN 0.155 nan 8.180 nan 0.000 0.509 249 A N 0.176 123.200 122.820 0.340 0.000 1.858 249 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 249 A C 2.098 179.700 177.584 0.030 0.000 1.190 249 A CA 1.929 54.035 52.037 0.115 0.000 0.617 249 A CB -1.169 17.943 19.000 0.185 0.000 0.827 249 A HN 0.379 nan 8.150 nan 0.000 0.443 250 L N -0.931 120.329 121.223 0.062 0.000 2.042 250 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 250 L C 2.890 179.773 176.870 0.022 0.000 1.076 250 L CA 1.742 56.625 54.840 0.071 0.000 0.749 250 L CB -0.679 41.353 42.059 -0.043 0.000 0.893 250 L HN 0.508 nan 8.230 nan 0.000 0.432 251 Q N -0.302 119.466 119.800 -0.053 0.000 2.170 251 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 251 Q C 2.239 178.122 176.000 -0.194 0.000 0.976 251 Q CA 1.106 56.798 55.803 -0.186 0.000 0.858 251 Q CB -0.006 28.533 28.738 -0.331 0.000 0.907 251 Q HN 0.442 nan 8.270 nan 0.000 0.433 252 R N -0.690 119.772 120.500 -0.064 0.000 2.285 252 R HA -0.030 4.309 4.340 -0.001 0.000 0.213 252 R C 1.024 177.429 176.300 0.174 0.000 1.068 252 R CA 0.657 56.774 56.100 0.029 0.000 1.004 252 R CB 0.084 30.288 30.300 -0.159 0.000 0.873 252 R HN 0.364 nan 8.270 nan 0.000 0.467 253 G N 1.445 110.339 108.800 0.158 0.000 2.149 253 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.235 253 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.235 253 G C 0.161 175.192 174.900 0.218 0.000 1.018 253 G CA 0.404 45.697 45.100 0.323 0.000 0.728 253 G HN 0.441 nan 8.290 nan 0.000 0.508 254 T N -1.427 113.128 114.554 0.002 0.000 2.929 254 T HA 0.785 5.134 4.350 -0.001 0.000 0.284 254 T C 0.935 175.573 174.700 -0.104 0.000 1.014 254 T CA 0.483 62.398 62.100 -0.308 0.000 1.051 254 T CB 1.867 70.472 68.868 -0.438 0.000 1.028 254 T HN 1.285 nan 8.240 nan 0.000 0.485 255 S N 0.883 116.463 115.700 -0.200 0.000 2.626 255 S HA 0.614 5.084 4.470 -0.001 0.000 0.257 255 S C -0.083 174.596 174.600 0.130 0.000 1.288 255 S CA -0.741 57.592 58.200 0.222 0.000 0.980 255 S CB 0.865 64.299 63.200 0.391 0.000 0.975 255 S HN 1.318 nan 8.310 nan 0.000 0.577 256 V N 0.582 120.605 119.914 0.181 0.000 2.950 256 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 256 V C -1.360 174.807 176.094 0.121 0.000 1.297 256 V CA -0.857 61.527 62.300 0.140 0.000 0.962 256 V CB 1.790 33.695 31.823 0.137 0.000 1.081 256 V HN 0.978 nan 8.190 nan 0.000 0.432 257 I N 4.281 124.931 120.570 0.134 0.000 2.976 257 I HA 0.528 4.698 4.170 -0.001 0.000 0.328 257 I C -2.471 173.741 176.117 0.158 0.000 1.396 257 I CA -1.807 59.557 61.300 0.107 0.000 0.869 257 I CB 1.176 39.239 38.000 0.105 0.000 2.156 257 I HN 0.364 nan 8.210 nan 0.000 0.595 258 P HA -0.027 nan 4.420 nan 0.000 0.265 258 P C -0.583 176.806 177.300 0.148 0.000 1.193 258 P CA 0.181 63.380 63.100 0.165 0.000 0.765 258 P CB 1.146 32.948 31.700 0.170 0.000 0.823 259 K N 2.248 122.718 120.400 0.116 0.000 2.206 259 K HA 0.457 4.776 4.320 -0.001 0.000 0.264 259 K C -0.991 175.635 176.600 0.043 0.000 0.967 259 K CA -0.424 55.907 56.287 0.073 0.000 0.844 259 K CB 1.060 33.600 32.500 0.066 0.000 1.099 259 K HN 0.465 nan 8.250 nan 0.000 0.441 260 S N 1.347 117.059 115.700 0.020 0.000 2.556 260 S HA 0.262 4.732 4.470 -0.001 0.000 0.271 260 S C 0.009 174.604 174.600 -0.008 0.000 1.135 260 S CA -0.431 57.773 58.200 0.008 0.000 0.858 260 S CB 1.190 64.409 63.200 0.030 0.000 1.114 260 S HN 0.611 nan 8.310 nan 0.000 0.468 261 S N 2.193 117.887 115.700 -0.010 0.000 2.557 261 S HA 0.389 4.859 4.470 -0.001 0.000 0.223 261 S C -0.110 174.503 174.600 0.021 0.000 0.969 261 S CA -0.328 57.871 58.200 -0.001 0.000 0.927 261 S CB -0.318 62.870 63.200 -0.020 0.000 0.806 261 S HN 0.552 nan 8.310 nan 0.000 0.489 262 K N 1.649 122.063 120.400 0.023 0.000 2.265 262 K HA 0.344 4.663 4.320 -0.001 0.000 0.267 262 K C -0.385 176.247 176.600 0.053 0.000 0.994 262 K CA -0.610 55.699 56.287 0.036 0.000 0.860 262 K CB 1.295 33.811 32.500 0.026 0.000 1.099 262 K HN -0.116 nan 8.250 nan 0.000 0.448 263 D N 2.518 122.967 120.400 0.082 0.000 2.133 263 D HA -0.221 4.418 4.640 -0.001 0.000 0.192 263 D C 1.083 177.426 176.300 0.073 0.000 1.001 263 D CA 1.694 55.746 54.000 0.086 0.000 0.844 263 D CB 0.338 41.221 40.800 0.138 0.000 0.944 263 D HN 0.601 nan 8.370 nan 0.000 0.447 264 E N 0.250 120.489 120.200 0.066 0.000 2.058 264 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 264 E C 2.289 178.932 176.600 0.073 0.000 0.997 264 E CA 0.790 57.228 56.400 0.063 0.000 0.801 264 E CB -0.085 29.643 29.700 0.047 0.000 0.746 264 E HN 0.247 nan 8.360 nan 0.000 0.450 265 R N 0.366 120.907 120.500 0.067 0.000 2.115 265 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 265 R C 2.457 178.825 176.300 0.114 0.000 1.100 265 R CA 0.624 56.771 56.100 0.079 0.000 0.980 265 R CB -0.187 30.150 30.300 0.062 0.000 0.875 265 R HN 0.179 nan 8.270 nan 0.000 0.445 266 I N 0.956 121.584 120.570 0.097 0.000 2.118 266 I HA -0.354 3.816 4.170 -0.001 0.000 0.241 266 I C 2.406 178.691 176.117 0.279 0.000 1.070 266 I CA 1.308 62.680 61.300 0.120 0.000 1.327 266 I CB -0.276 37.706 38.000 -0.030 0.000 1.034 266 I HN 0.030 nan 8.210 nan 0.000 0.405 267 K N 1.310 121.829 120.400 0.199 0.000 2.026 267 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 267 K C 1.987 178.693 176.600 0.176 0.000 1.048 267 K CA 1.777 58.186 56.287 0.202 0.000 0.929 267 K CB -0.405 32.175 32.500 0.133 0.000 0.713 267 K HN 0.363 nan 8.250 nan 0.000 0.439 268 E N 0.052 120.335 120.200 0.137 0.000 2.086 268 E HA -0.256 4.093 4.350 -0.001 0.000 0.200 268 E C 1.228 177.912 176.600 0.139 0.000 1.012 268 E CA 1.678 58.147 56.400 0.116 0.000 0.812 268 E CB -0.186 29.567 29.700 0.088 0.000 0.743 268 E HN 0.289 nan 8.360 nan 0.000 0.453 269 N N 0.217 119.021 118.700 0.173 0.000 2.520 269 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 269 N C 1.389 176.969 175.510 0.117 0.000 1.068 269 N CA 0.673 53.826 53.050 0.172 0.000 0.911 269 N CB 0.048 38.672 38.487 0.227 0.000 0.961 269 N HN 0.349 nan 8.380 nan 0.000 0.446 270 I N 0.246 120.867 120.570 0.085 0.000 4.018 270 I HA 0.049 4.218 4.170 -0.001 0.000 0.337 270 I C -0.160 175.999 176.117 0.070 0.000 1.327 270 I CA 0.042 61.313 61.300 -0.049 0.000 1.100 270 I CB 0.269 38.061 38.000 -0.348 0.000 1.025 270 I HN -0.158 nan 8.210 nan 0.000 0.396 271 Q N 1.577 121.455 119.800 0.130 0.000 3.179 271 Q HA 0.106 4.445 4.340 -0.001 0.000 0.328 271 Q C 0.784 176.976 176.000 0.320 0.000 1.336 271 Q CA 0.132 56.062 55.803 0.212 0.000 0.939 271 Q CB -0.111 28.734 28.738 0.179 0.000 1.658 271 Q HN 0.420 nan 8.270 nan 0.000 0.486 272 V N -3.411 116.517 119.914 0.023 0.000 3.176 272 V HA 0.433 4.553 4.120 -0.001 0.000 0.332 272 V C -0.072 175.471 176.094 -0.918 0.000 1.414 272 V CA -0.359 61.774 62.300 -0.280 0.000 1.133 272 V CB -0.505 31.038 31.823 -0.467 0.000 1.088 272 V HN 0.025 nan 8.190 nan 0.000 0.473 273 F N 0.742 120.659 119.950 -0.056 0.000 2.538 273 F HA 0.861 5.387 4.527 -0.001 0.000 0.325 273 F C 1.243 177.053 175.800 0.015 0.000 1.066 273 F CA -0.427 57.491 58.000 -0.138 0.000 0.946 273 F CB 1.691 40.660 39.000 -0.051 0.000 1.199 273 F HN 0.182 nan 8.300 nan 0.000 0.473 274 G N 0.928 109.827 108.800 0.165 0.000 2.160 274 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 274 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 274 G C -0.760 174.333 174.900 0.323 0.000 1.022 274 G CA 0.027 45.253 45.100 0.210 0.000 0.741 274 G HN 0.955 nan 8.290 nan 0.000 0.508 275 W N -0.961 120.369 121.300 0.050 0.000 2.926 275 W HA 0.700 5.360 4.660 -0.001 0.000 0.361 275 W C -0.540 175.991 176.519 0.019 0.000 1.195 275 W CA -0.448 56.915 57.345 0.029 0.000 1.177 275 W CB 0.308 29.783 29.460 0.025 0.000 1.453 275 W HN 0.624 nan 8.180 nan 0.000 0.571 276 E N 0.155 120.488 120.200 0.222 0.000 2.446 276 E HA 0.699 5.048 4.350 -0.001 0.000 0.276 276 E C -1.420 175.338 176.600 0.264 0.000 0.969 276 E CA -1.097 55.307 56.400 0.007 0.000 0.800 276 E CB 2.743 32.428 29.700 -0.024 0.000 1.341 276 E HN 0.366 nan 8.360 nan 0.000 0.460 277 I N 1.651 122.324 120.570 0.172 0.000 2.325 277 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 277 I C -2.139 174.090 176.117 0.187 0.000 1.019 277 I CA -2.215 59.251 61.300 0.277 0.000 1.302 277 I CB 0.825 39.042 38.000 0.362 0.000 1.401 277 I HN 0.289 nan 8.210 nan 0.000 0.485 278 P HA -0.076 nan 4.420 nan 0.000 0.265 278 P C 0.528 177.921 177.300 0.154 0.000 1.187 278 P CA 0.179 63.355 63.100 0.127 0.000 0.766 278 P CB 0.685 32.453 31.700 0.115 0.000 0.820 279 E N 3.189 123.450 120.200 0.101 0.000 2.118 279 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 279 E C 1.610 178.327 176.600 0.195 0.000 0.992 279 E CA 2.053 58.531 56.400 0.130 0.000 0.804 279 E CB -0.352 29.377 29.700 0.048 0.000 0.741 279 E HN 0.631 nan 8.360 nan 0.000 0.458 280 E N 0.003 120.285 120.200 0.137 0.000 2.058 280 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 280 E C 1.477 178.166 176.600 0.147 0.000 0.997 280 E CA 1.592 58.066 56.400 0.123 0.000 0.801 280 E CB -0.394 29.358 29.700 0.086 0.000 0.746 280 E HN 0.276 nan 8.360 nan 0.000 0.450 281 D N 0.165 120.666 120.400 0.167 0.000 2.149 281 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 281 D C 1.764 178.208 176.300 0.239 0.000 0.972 281 D CA 0.742 54.845 54.000 0.171 0.000 0.835 281 D CB -0.368 40.532 40.800 0.167 0.000 0.966 281 D HN 0.183 nan 8.370 nan 0.000 0.476 282 F N 2.266 122.315 119.950 0.166 0.000 2.126 282 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 282 F C 2.165 178.113 175.800 0.246 0.000 1.096 282 F CA 1.523 59.669 58.000 0.243 0.000 1.255 282 F CB 0.063 39.144 39.000 0.135 0.000 0.997 282 F HN -0.213 nan 8.300 nan 0.000 0.479 283 K N -0.299 120.264 120.400 0.272 0.000 2.057 283 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 283 K C 1.997 178.639 176.600 0.070 0.000 1.049 283 K CA 1.535 57.912 56.287 0.150 0.000 0.931 283 K CB -0.488 32.109 32.500 0.163 0.000 0.714 283 K HN 0.176 nan 8.250 nan 0.000 0.440 284 V N 1.943 121.900 119.914 0.071 0.000 2.287 284 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 284 V C 2.240 178.326 176.094 -0.012 0.000 1.053 284 V CA 1.693 64.012 62.300 0.031 0.000 1.027 284 V CB -0.469 31.375 31.823 0.035 0.000 0.646 284 V HN 0.271 nan 8.190 nan 0.000 0.447 285 L N -0.729 120.478 121.223 -0.028 0.000 2.012 285 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 285 L C 2.649 179.435 176.870 -0.140 0.000 1.073 285 L CA 1.904 56.645 54.840 -0.164 0.000 0.748 285 L CB -0.784 41.109 42.059 -0.276 0.000 0.891 285 L HN 0.383 nan 8.230 nan 0.000 0.431 286 C N -1.018 118.296 119.300 0.025 0.000 2.411 286 C HA -0.137 4.322 4.460 -0.001 0.000 0.279 286 C C 2.957 177.957 174.990 0.017 0.000 1.288 286 C CA 1.077 60.145 59.018 0.084 0.000 1.764 286 C CB -0.854 26.883 27.740 -0.004 0.000 1.974 286 C HN 0.485 nan 8.230 nan 0.000 0.498 287 S N 0.300 115.998 115.700 -0.002 0.000 2.515 287 S HA 0.134 4.603 4.470 -0.001 0.000 0.231 287 S C 0.608 175.197 174.600 -0.018 0.000 0.987 287 S CA 0.268 58.466 58.200 -0.004 0.000 0.936 287 S CB -0.371 62.833 63.200 0.006 0.000 0.766 287 S HN 0.573 nan 8.310 nan 0.000 0.528 288 I N 2.660 123.205 120.570 -0.042 0.000 2.741 288 I HA -0.042 4.128 4.170 -0.001 0.000 0.288 288 I C 0.748 176.850 176.117 -0.025 0.000 1.192 288 I CA 0.175 61.450 61.300 -0.043 0.000 1.426 288 I CB 0.300 38.252 38.000 -0.080 0.000 1.367 288 I HN 0.043 nan 8.210 nan 0.000 0.563 289 K N 5.767 126.164 120.400 -0.004 0.000 2.401 289 K HA 0.010 4.329 4.320 -0.001 0.000 0.278 289 K C -0.510 176.107 176.600 0.029 0.000 1.018 289 K CA -0.489 55.802 56.287 0.008 0.000 0.981 289 K CB 0.443 32.955 32.500 0.020 0.000 0.933 289 K HN 0.435 nan 8.250 nan 0.000 0.477 290 D N 4.352 124.755 120.400 0.005 0.000 2.349 290 D HA -0.027 4.613 4.640 -0.001 0.000 0.266 290 D C 0.643 177.073 176.300 0.217 0.000 1.293 290 D CA 0.675 54.698 54.000 0.038 0.000 0.926 290 D CB 0.451 41.109 40.800 -0.238 0.000 1.090 290 D HN 0.679 nan 8.370 nan 0.000 0.502 291 E N 0.334 120.743 120.200 0.350 0.000 2.195 291 E HA -0.029 4.320 4.350 -0.001 0.000 0.153 291 E C -0.156 176.535 176.600 0.152 0.000 0.856 291 E CA -0.374 56.182 56.400 0.260 0.000 1.326 291 E CB -0.295 29.488 29.700 0.138 0.000 1.891 291 E HN 0.025 nan 8.360 nan 0.000 0.660 292 K N 2.078 122.603 120.400 0.208 0.000 3.141 292 K HA 0.242 4.562 4.320 -0.001 0.000 0.248 292 K C -0.278 176.365 176.600 0.073 0.000 1.282 292 K CA -0.305 56.066 56.287 0.140 0.000 1.251 292 K CB 0.384 33.005 32.500 0.203 0.000 1.533 292 K HN 0.077 nan 8.250 nan 0.000 0.409 293 R N 1.090 121.447 120.500 -0.237 0.000 2.234 293 R HA 0.111 4.450 4.340 -0.001 0.000 0.324 293 R C 0.577 176.704 176.300 -0.289 0.000 1.054 293 R CA -0.232 55.480 56.100 -0.647 0.000 0.912 293 R CB 0.827 30.208 30.300 -1.531 0.000 1.030 293 R HN 0.018 nan 8.270 nan 0.000 0.455 294 V N 5.162 125.007 119.914 -0.115 0.000 2.500 294 V HA 0.005 4.124 4.120 -0.001 0.000 0.243 294 V C 0.895 177.047 176.094 0.098 0.000 1.039 294 V CA 0.840 63.162 62.300 0.038 0.000 1.053 294 V CB -0.045 31.860 31.823 0.138 0.000 0.695 294 V HN 0.678 nan 8.190 nan 0.000 0.463 295 L N 1.562 122.876 121.223 0.152 0.000 2.297 295 L HA 0.234 4.573 4.340 -0.001 0.000 0.277 295 L C 1.420 178.537 176.870 0.411 0.000 1.040 295 L CA 0.034 55.080 54.840 0.344 0.000 0.867 295 L CB 1.237 43.642 42.059 0.577 0.000 1.244 295 L HN 0.346 nan 8.230 nan 0.000 0.433 296 T N -2.731 112.005 114.554 0.303 0.000 3.054 296 T HA 0.052 4.402 4.350 -0.001 0.000 0.259 296 T C 1.478 176.505 174.700 0.545 0.000 1.092 296 T CA 0.663 63.009 62.100 0.411 0.000 1.121 296 T CB 0.380 69.354 68.868 0.176 0.000 0.912 296 T HN 0.770 nan 8.240 nan 0.000 0.489 297 G N 1.330 110.266 108.800 0.227 0.000 2.179 297 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 297 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 297 G C 0.703 175.408 174.900 -0.324 0.000 0.977 297 G CA 0.550 45.473 45.100 -0.294 0.000 0.641 297 G HN 0.560 nan 8.290 nan 0.000 0.533 298 E N 0.142 120.270 120.200 -0.120 0.000 2.070 298 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 298 E C 1.984 178.465 176.600 -0.198 0.000 1.004 298 E CA 1.394 57.724 56.400 -0.117 0.000 0.805 298 E CB -0.104 29.574 29.700 -0.036 0.000 0.744 298 E HN 0.575 nan 8.360 nan 0.000 0.451 299 E N -0.037 120.033 120.200 -0.218 0.000 2.482 299 E HA -0.043 4.306 4.350 -0.001 0.000 0.196 299 E C 1.947 178.337 176.600 -0.350 0.000 1.047 299 E CA 0.404 56.680 56.400 -0.208 0.000 0.869 299 E CB 0.246 29.870 29.700 -0.128 0.000 0.836 299 E HN 0.349 nan 8.360 nan 0.000 0.520 300 L N -1.251 119.576 121.223 -0.661 0.000 2.286 300 L HA 0.070 4.409 4.340 -0.001 0.000 0.203 300 L C 1.347 177.526 176.870 -1.152 0.000 1.068 300 L CA 0.639 54.805 54.840 -1.124 0.000 0.811 300 L CB 0.074 40.875 42.059 -2.097 0.000 0.989 300 L HN 0.023 nan 8.230 nan 0.000 0.467 301 F N -1.949 117.742 119.950 -0.432 0.000 2.784 301 F HA 0.243 4.769 4.527 -0.001 0.000 0.323 301 F C 0.462 176.134 175.800 -0.213 0.000 1.085 301 F CA -0.530 57.197 58.000 -0.456 0.000 1.196 301 F CB 0.107 38.500 39.000 -1.011 0.000 1.053 301 F HN -0.371 nan 8.300 nan 0.000 0.578 302 V N 2.354 122.224 119.914 -0.073 0.000 2.348 302 V HA 0.254 4.374 4.120 -0.001 0.000 0.270 302 V C -0.325 175.781 176.094 0.019 0.000 1.037 302 V CA -0.596 61.712 62.300 0.014 0.000 0.872 302 V CB 0.928 32.746 31.823 -0.007 0.000 1.002 302 V HN 0.183 nan 8.190 nan 0.000 0.464 303 N N 4.973 123.709 118.700 0.061 0.000 2.511 303 N HA 0.205 4.944 4.740 -0.001 0.000 0.249 303 N C 1.030 176.567 175.510 0.045 0.000 0.971 303 N CA -0.438 52.648 53.050 0.060 0.000 0.938 303 N CB 1.604 40.151 38.487 0.100 0.000 1.131 303 N HN 0.781 nan 8.380 nan 0.000 0.505 304 K N 2.112 122.523 120.400 0.018 0.000 2.217 304 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 304 K C 0.753 177.329 176.600 -0.040 0.000 1.051 304 K CA 1.198 57.486 56.287 0.001 0.000 0.952 304 K CB 0.098 32.598 32.500 -0.000 0.000 0.736 304 K HN 0.257 nan 8.250 nan 0.000 0.453 305 T N 0.475 114.977 114.554 -0.086 0.000 2.812 305 T HA -0.041 4.309 4.350 -0.001 0.000 0.264 305 T C 1.261 175.754 174.700 -0.345 0.000 1.042 305 T CA 1.027 62.972 62.100 -0.259 0.000 1.140 305 T CB -0.117 68.534 68.868 -0.363 0.000 0.870 305 T HN 0.421 nan 8.240 nan 0.000 0.445 306 H N -0.667 118.398 119.070 -0.008 0.000 3.017 306 H HA 0.390 4.945 4.556 -0.001 0.000 0.255 306 H C 1.537 176.850 175.328 -0.025 0.000 0.990 306 H CA 0.553 56.593 56.048 -0.013 0.000 1.205 306 H CB 0.507 30.263 29.762 -0.010 0.000 1.460 306 H HN 0.490 nan 8.280 nan 0.000 0.478 307 G N 2.133 110.983 108.800 0.084 0.000 2.642 307 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.231 307 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.231 307 G C -1.598 173.299 174.900 -0.006 0.000 1.338 307 G CA -0.035 45.067 45.100 0.003 0.000 0.883 307 G HN 0.164 nan 8.290 nan 0.000 0.570 308 P HA 0.045 nan 4.420 nan 0.000 0.226 308 P C 0.084 177.040 177.300 -0.574 0.000 1.153 308 P CA 1.292 64.157 63.100 -0.391 0.000 0.777 308 P CB 0.015 31.374 31.700 -0.567 0.000 0.794 309 Y N -0.096 120.216 120.300 0.020 0.000 2.342 309 Y HA 0.339 4.889 4.550 -0.001 0.000 0.338 309 Y C 1.717 177.617 175.900 0.001 0.000 0.965 309 Y CA -0.839 57.260 58.100 -0.002 0.000 1.159 309 Y CB 1.181 39.592 38.460 -0.081 0.000 1.157 309 Y HN -0.302 nan 8.280 nan 0.000 0.486 310 R N 1.075 121.644 120.500 0.115 0.000 2.254 310 R HA 0.151 4.491 4.340 -0.001 0.000 0.195 310 R C -0.067 176.277 176.300 0.073 0.000 0.957 310 R CA 0.319 56.463 56.100 0.074 0.000 1.024 310 R CB 0.171 30.508 30.300 0.062 0.000 0.952 310 R HN 0.673 nan 8.270 nan 0.000 0.484 311 S N -2.493 113.260 115.700 0.090 0.000 2.611 311 S HA 0.521 4.991 4.470 -0.001 0.000 0.268 311 S C 0.468 175.105 174.600 0.061 0.000 1.156 311 S CA -0.322 57.919 58.200 0.068 0.000 0.817 311 S CB 1.491 64.734 63.200 0.073 0.000 1.122 311 S HN -0.035 nan 8.310 nan 0.000 0.466 312 A N 1.014 123.880 122.820 0.078 0.000 1.972 312 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 312 A C 2.039 179.739 177.584 0.194 0.000 1.169 312 A CA 1.626 53.759 52.037 0.160 0.000 0.635 312 A CB -0.824 18.311 19.000 0.226 0.000 0.810 312 A HN 0.792 nan 8.150 nan 0.000 0.446 313 R N 0.690 121.218 120.500 0.048 0.000 2.091 313 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 313 R C 1.531 177.545 176.300 -0.476 0.000 1.136 313 R CA 1.654 57.640 56.100 -0.191 0.000 0.959 313 R CB -0.777 29.364 30.300 -0.266 0.000 0.856 313 R HN 0.475 nan 8.270 nan 0.000 0.437 314 D N -0.140 120.126 120.400 -0.224 0.000 2.144 314 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 314 D C 1.860 178.234 176.300 0.123 0.000 0.984 314 D CA 1.086 55.138 54.000 0.087 0.000 0.834 314 D CB -0.189 40.782 40.800 0.285 0.000 0.955 314 D HN 0.011 nan 8.370 nan 0.000 0.465 315 V N -0.464 119.400 119.914 -0.084 0.000 2.392 315 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 315 V C 1.285 177.141 176.094 -0.397 0.000 1.059 315 V CA 1.281 63.313 62.300 -0.445 0.000 1.051 315 V CB -0.471 30.941 31.823 -0.685 0.000 0.658 315 V HN 0.307 nan 8.190 nan 0.000 0.455 316 W N -0.596 120.763 121.300 0.098 0.000 3.067 316 W HA 0.369 5.029 4.660 -0.001 0.000 0.417 316 W C 0.444 177.024 176.519 0.102 0.000 1.029 316 W CA -0.505 56.914 57.345 0.124 0.000 1.992 316 W CB -0.088 29.454 29.460 0.136 0.000 1.122 316 W HN 0.202 nan 8.180 nan 0.000 0.681 317 D N 0.656 121.191 120.400 0.225 0.000 2.811 317 D HA -0.280 4.359 4.640 -0.001 0.000 0.231 317 D C 0.209 176.723 176.300 0.356 0.000 1.157 317 D CA 1.642 55.808 54.000 0.276 0.000 0.716 317 D CB -1.838 39.075 40.800 0.188 0.000 1.077 317 D HN 0.555 nan 8.370 nan 0.000 0.428 318 H N -2.343 116.860 119.070 0.221 0.000 2.776 318 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 318 H C 0.969 176.399 175.328 0.170 0.000 1.161 318 H CA 1.355 57.515 56.048 0.187 0.000 1.147 318 H CB -1.448 28.395 29.762 0.134 0.000 1.366 318 H HN 0.526 nan 8.280 nan 0.000 0.397 319 E N 0.384 120.741 120.200 0.261 0.000 2.447 319 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 319 E C 0.710 177.401 176.600 0.152 0.000 1.028 319 E CA 0.648 57.165 56.400 0.195 0.000 0.876 319 E CB 0.340 30.155 29.700 0.192 0.000 0.885 319 E HN 0.693 nan 8.360 nan 0.000 0.500 320 N N 0.000 118.810 118.700 0.184 0.000 1.763 320 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 320 N CA 0.000 53.144 53.050 0.157 0.000 0.885 320 N CB 0.000 38.566 38.487 0.132 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667