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 3nzx_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.966 174.900 0.110 0.000 0.946 4 G CA 0.000 45.133 45.100 0.055 0.000 0.502 5 S N -0.674 115.097 115.700 0.119 0.000 2.458 5 S HA 0.027 4.497 4.470 0.000 0.000 0.223 5 S C 2.152 176.841 174.600 0.149 0.000 1.019 5 S CA 0.663 58.991 58.200 0.213 0.000 0.937 5 S CB -0.102 63.179 63.200 0.136 0.000 0.788 5 S HN 0.564 nan 8.310 nan 0.000 0.511 6 R N 2.040 122.568 120.500 0.047 0.000 2.198 6 R HA -0.200 4.140 4.340 0.000 0.000 0.258 6 R C 2.317 178.581 176.300 -0.060 0.000 1.173 6 R CA 1.440 57.540 56.100 0.001 0.000 0.991 6 R CB -0.308 29.984 30.300 -0.015 0.000 0.879 6 R HN 0.319 nan 8.270 nan 0.000 0.460 7 R N -0.328 120.071 120.500 -0.169 0.000 2.105 7 R HA -0.181 4.159 4.340 0.000 0.000 0.239 7 R C 0.915 176.955 176.300 -0.434 0.000 1.135 7 R CA 1.840 57.707 56.100 -0.388 0.000 0.967 7 R CB -0.146 29.749 30.300 -0.675 0.000 0.861 7 R HN 0.378 nan 8.270 nan 0.000 0.442 8 Y N -0.472 119.822 120.300 -0.010 0.000 2.485 8 Y HA 0.205 4.755 4.550 0.000 0.000 0.260 8 Y C -0.106 175.786 175.900 -0.013 0.000 1.173 8 Y CA -0.782 57.311 58.100 -0.011 0.000 1.252 8 Y CB 0.160 38.614 38.460 -0.010 0.000 1.123 8 Y HN -0.039 nan 8.280 nan 0.000 0.524 9 D N -0.045 120.405 120.400 0.084 0.000 2.325 9 D HA 0.092 4.732 4.640 0.000 0.000 0.251 9 D C 0.790 177.101 176.300 0.019 0.000 1.196 9 D CA 0.273 54.303 54.000 0.050 0.000 0.866 9 D CB 1.411 42.229 40.800 0.031 0.000 1.101 9 D HN 0.017 nan 8.370 nan 0.000 0.476 10 S N 3.147 118.858 115.700 0.018 0.000 2.481 10 S HA -0.050 4.420 4.470 0.000 0.000 0.231 10 S C 0.354 174.945 174.600 -0.014 0.000 0.996 10 S CA 0.050 58.249 58.200 -0.001 0.000 0.942 10 S CB -0.198 63.006 63.200 0.007 0.000 0.768 10 S HN 0.654 nan 8.310 nan 0.000 0.520 11 R N 0.914 121.411 120.500 -0.006 0.000 3.152 11 R HA -0.122 4.218 4.340 0.000 0.000 0.252 11 R C 0.869 177.164 176.300 -0.008 0.000 0.930 11 R CA 0.695 56.790 56.100 -0.007 0.000 0.642 11 R CB -2.642 27.655 30.300 -0.004 0.000 1.205 11 R HN 0.592 nan 8.270 nan 0.000 0.452 12 T N -3.630 110.916 114.554 -0.013 0.000 3.025 12 T HA -0.129 4.221 4.350 0.000 0.000 0.270 12 T C 1.091 175.770 174.700 -0.036 0.000 1.126 12 T CA 1.255 63.346 62.100 -0.014 0.000 1.105 12 T CB -0.106 68.753 68.868 -0.016 0.000 0.884 12 T HN 0.604 nan 8.240 nan 0.000 0.522 13 T N -2.128 112.393 114.554 -0.054 0.000 2.942 13 T HA 0.624 4.974 4.350 0.000 0.000 0.289 13 T C -0.402 174.209 174.700 -0.149 0.000 1.044 13 T CA -0.719 61.315 62.100 -0.111 0.000 1.023 13 T CB 2.076 70.874 68.868 -0.116 0.000 1.123 13 T HN 0.274 nan 8.240 nan 0.000 0.512 14 Y N -0.979 119.208 120.300 -0.188 0.000 2.917 14 Y HA 0.114 4.664 4.550 0.000 0.000 0.464 14 Y C -1.035 174.746 175.900 -0.199 0.000 1.230 14 Y CA -0.522 57.495 58.100 -0.140 0.000 2.391 14 Y CB -1.104 37.308 38.460 -0.080 0.000 1.369 14 Y HN 0.857 nan 8.280 nan 0.000 0.632 15 F N 0.004 119.968 119.950 0.023 0.000 2.631 15 F HA 0.567 5.094 4.527 0.000 0.000 0.308 15 F C -0.077 175.661 175.800 -0.103 0.000 1.097 15 F CA -0.589 57.367 58.000 -0.073 0.000 0.952 15 F CB 1.898 40.866 39.000 -0.054 0.000 1.307 15 F HN 0.315 nan 8.300 nan 0.000 0.450 16 S N 1.183 116.813 115.700 -0.117 0.000 2.669 16 S HA 0.480 4.950 4.470 0.000 0.000 0.270 16 S C -2.274 172.312 174.600 -0.024 0.000 1.225 16 S CA -1.122 56.912 58.200 -0.277 0.000 0.991 16 S CB 1.619 64.407 63.200 -0.686 0.000 0.987 16 S HN 0.375 nan 8.310 nan 0.000 0.552 17 P HA 0.007 nan 4.420 nan 0.000 0.222 17 P C 0.409 177.687 177.300 -0.036 0.000 1.147 17 P CA 0.951 64.061 63.100 0.015 0.000 0.790 17 P CB -0.025 31.700 31.700 0.041 0.000 0.780 18 E N -1.646 118.520 120.200 -0.056 0.000 2.489 18 E HA 0.197 4.547 4.350 0.000 0.000 0.193 18 E C 1.627 178.162 176.600 -0.107 0.000 1.057 18 E CA 0.622 56.980 56.400 -0.070 0.000 0.866 18 E CB -0.866 28.800 29.700 -0.056 0.000 0.916 18 E HN 0.118 nan 8.360 nan 0.000 0.500 19 G N 0.514 109.233 108.800 -0.134 0.000 2.257 19 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 19 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 19 G C 0.751 175.639 174.900 -0.020 0.000 0.984 19 G CA 0.242 45.197 45.100 -0.241 0.000 0.626 19 G HN 0.628 nan 8.290 nan 0.000 0.540 20 A N -0.174 122.648 122.820 0.002 0.000 2.552 20 A HA 0.543 4.863 4.320 0.000 0.000 0.241 20 A C 1.714 179.302 177.584 0.006 0.000 1.103 20 A CA 0.732 52.773 52.037 0.007 0.000 0.789 20 A CB 0.026 19.032 19.000 0.011 0.000 1.050 20 A HN 1.257 nan 8.150 nan 0.000 0.515 21 V N 0.198 120.082 119.914 -0.051 0.000 4.156 21 V HA -0.227 3.893 4.120 0.000 0.000 0.266 21 V C 1.772 177.946 176.094 0.133 0.000 0.846 21 V CA 1.766 64.041 62.300 -0.041 0.000 0.872 21 V CB -1.285 30.447 31.823 -0.152 0.000 1.145 21 V HN 0.924 nan 8.190 nan 0.000 0.401 22 Y N -0.102 120.037 120.300 -0.268 0.000 2.066 22 Y HA -0.383 4.167 4.550 0.000 0.000 0.235 22 Y C 2.699 178.144 175.900 -0.758 0.000 1.262 22 Y CA 2.563 60.314 58.100 -0.582 0.000 1.032 22 Y CB -1.015 37.189 38.460 -0.426 0.000 0.832 22 Y HN 0.413 nan 8.280 nan 0.000 0.520 23 Q N -0.280 119.398 119.800 -0.202 0.000 2.112 23 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 23 Q C 2.552 178.508 176.000 -0.073 0.000 0.987 23 Q CA 1.704 57.444 55.803 -0.104 0.000 0.858 23 Q CB -1.005 27.720 28.738 -0.021 0.000 0.905 23 Q HN 0.480 nan 8.270 nan 0.000 0.420 24 V N 1.698 121.559 119.914 -0.087 0.000 2.295 24 V HA -0.232 3.888 4.120 0.000 0.000 0.246 24 V C 2.280 178.357 176.094 -0.029 0.000 1.049 24 V CA 1.830 64.106 62.300 -0.040 0.000 1.024 24 V CB -0.475 31.324 31.823 -0.041 0.000 0.648 24 V HN 0.319 nan 8.190 nan 0.000 0.447 25 E N -0.409 119.738 120.200 -0.089 0.000 2.085 25 E HA -0.205 4.145 4.350 0.000 0.000 0.194 25 E C 2.160 178.848 176.600 0.148 0.000 0.994 25 E CA 1.487 57.875 56.400 -0.020 0.000 0.801 25 E CB -0.394 29.253 29.700 -0.088 0.000 0.743 25 E HN 0.701 nan 8.360 nan 0.000 0.453 26 Y N 0.367 120.701 120.300 0.057 0.000 2.395 26 Y HA 0.106 4.656 4.550 0.000 0.000 0.293 26 Y C 2.363 178.281 175.900 0.031 0.000 1.123 26 Y CA 0.120 58.251 58.100 0.051 0.000 1.227 26 Y CB -1.117 37.380 38.460 0.063 0.000 1.012 26 Y HN -0.003 nan 8.280 nan 0.000 0.552 27 A N 0.098 123.015 122.820 0.161 0.000 1.930 27 A HA -0.087 4.233 4.320 0.000 0.000 0.217 27 A C 2.323 179.938 177.584 0.051 0.000 1.175 27 A CA 1.086 53.174 52.037 0.085 0.000 0.627 27 A CB -1.017 18.012 19.000 0.048 0.000 0.815 27 A HN 0.414 nan 8.150 nan 0.000 0.443 28 L N -0.722 120.528 121.223 0.045 0.000 2.046 28 L HA -0.207 4.133 4.340 0.000 0.000 0.208 28 L C 2.657 179.519 176.870 -0.013 0.000 1.077 28 L CA 1.753 56.598 54.840 0.009 0.000 0.747 28 L CB -0.394 41.673 42.059 0.013 0.000 0.896 28 L HN 0.499 nan 8.230 nan 0.000 0.432 29 E N -0.237 119.983 120.200 0.033 0.000 2.118 29 E HA -0.241 4.109 4.350 0.000 0.000 0.195 29 E C 2.274 178.845 176.600 -0.048 0.000 0.992 29 E CA 1.719 58.117 56.400 -0.004 0.000 0.804 29 E CB -0.176 29.580 29.700 0.093 0.000 0.741 29 E HN 0.272 nan 8.360 nan 0.000 0.458 30 S N -0.749 114.979 115.700 0.046 0.000 2.355 30 S HA -0.084 4.386 4.470 0.000 0.000 0.222 30 S C 1.861 176.469 174.600 0.013 0.000 1.031 30 S CA 1.198 59.452 58.200 0.090 0.000 0.993 30 S CB -0.319 62.927 63.200 0.076 0.000 0.859 30 S HN 0.344 nan 8.310 nan 0.000 0.453 31 I N 2.791 123.340 120.570 -0.036 0.000 2.264 31 I HA -0.120 4.050 4.170 0.000 0.000 0.248 31 I C 2.678 178.728 176.117 -0.112 0.000 1.111 31 I CA 1.716 62.977 61.300 -0.065 0.000 1.382 31 I CB -2.013 35.944 38.000 -0.072 0.000 1.060 31 I HN 0.543 nan 8.210 nan 0.000 0.418 32 S N 0.268 115.845 115.700 -0.205 0.000 2.465 32 S HA -0.185 4.285 4.470 0.000 0.000 0.241 32 S C 1.559 175.963 174.600 -0.327 0.000 1.000 32 S CA 0.997 59.024 58.200 -0.289 0.000 0.964 32 S CB -0.667 62.310 63.200 -0.371 0.000 0.763 32 S HN 0.523 nan 8.310 nan 0.000 0.512 33 H N 0.884 119.944 119.070 -0.017 0.000 2.549 33 H HA 0.580 5.136 4.556 0.000 0.000 0.279 33 H C 0.887 176.202 175.328 -0.021 0.000 1.018 33 H CA 0.237 56.275 56.048 -0.017 0.000 1.175 33 H CB -0.255 29.498 29.762 -0.014 0.000 1.485 33 H HN 0.563 nan 8.280 nan 0.000 0.543 34 A N 0.855 123.698 122.820 0.038 0.000 2.302 34 A HA 0.516 4.836 4.320 0.000 0.000 0.285 34 A C 1.016 178.598 177.584 -0.003 0.000 1.105 34 A CA 0.019 52.064 52.037 0.014 0.000 0.816 34 A CB 0.203 19.194 19.000 -0.015 0.000 1.067 34 A HN 0.319 nan 8.150 nan 0.000 0.489 35 G N 0.987 109.785 108.800 -0.004 0.000 2.287 35 G HA2 0.367 4.327 3.960 0.000 0.000 0.235 35 G HA3 0.367 4.327 3.960 0.000 0.000 0.235 35 G C 0.294 175.178 174.900 -0.027 0.000 1.258 35 G CA 0.329 45.422 45.100 -0.012 0.000 0.884 35 G HN 0.783 nan 8.290 nan 0.000 0.518 36 T N 1.065 115.601 114.554 -0.030 0.000 2.919 36 T HA 0.481 4.831 4.350 0.000 0.000 0.302 36 T C 0.555 175.224 174.700 -0.053 0.000 1.031 36 T CA 0.682 62.755 62.100 -0.046 0.000 1.127 36 T CB 1.276 70.119 68.868 -0.042 0.000 0.952 36 T HN 0.947 nan 8.240 nan 0.000 0.540 37 A N 3.429 126.206 122.820 -0.072 0.000 2.371 37 A HA 0.792 5.112 4.320 0.000 0.000 0.311 37 A C -0.657 176.864 177.584 -0.106 0.000 1.068 37 A CA -0.766 51.220 52.037 -0.084 0.000 0.744 37 A CB 0.894 19.847 19.000 -0.078 0.000 1.239 37 A HN 0.826 nan 8.150 nan 0.000 0.435 38 I N 1.442 121.941 120.570 -0.119 0.000 2.569 38 I HA 0.627 4.797 4.170 0.000 0.000 0.296 38 I C 0.443 176.469 176.117 -0.153 0.000 1.028 38 I CA -0.680 60.541 61.300 -0.131 0.000 1.082 38 I CB 2.626 40.564 38.000 -0.103 0.000 1.264 38 I HN 0.753 nan 8.210 nan 0.000 0.429 39 G N 6.815 115.531 108.800 -0.141 0.000 2.666 39 G HA2 0.742 4.702 3.960 0.000 0.000 0.303 39 G HA3 0.742 4.702 3.960 0.000 0.000 0.303 39 G C -1.044 173.797 174.900 -0.099 0.000 1.412 39 G CA -0.313 44.715 45.100 -0.120 0.000 0.979 39 G HN 0.413 nan 8.290 nan 0.000 0.507 40 I N 3.035 123.558 120.570 -0.078 0.000 2.466 40 I HA 0.356 4.526 4.170 0.000 0.000 0.289 40 I C -0.389 175.737 176.117 0.015 0.000 1.026 40 I CA -0.748 60.539 61.300 -0.023 0.000 1.078 40 I CB 2.355 40.377 38.000 0.037 0.000 1.249 40 I HN 0.269 nan 8.210 nan 0.000 0.429 41 M N 5.918 125.552 119.600 0.057 0.000 2.129 41 M HA 0.626 5.106 4.480 0.000 0.000 0.348 41 M C -0.642 175.751 176.300 0.155 0.000 1.116 41 M CA -0.125 55.220 55.300 0.076 0.000 1.022 41 M CB 1.384 34.031 32.600 0.077 0.000 1.599 41 M HN 0.801 nan 8.290 nan 0.000 0.449 42 A N 3.207 126.046 122.820 0.032 0.000 2.284 42 A HA 0.619 4.939 4.320 0.000 0.000 0.317 42 A C 0.899 178.476 177.584 -0.012 0.000 1.120 42 A CA -0.017 52.030 52.037 0.017 0.000 0.900 42 A CB 0.619 19.600 19.000 -0.031 0.000 1.319 42 A HN 0.931 nan 8.150 nan 0.000 0.494 43 S N -0.106 115.601 115.700 0.011 0.000 2.383 43 S HA -0.136 4.334 4.470 0.000 0.000 0.227 43 S C 0.617 175.261 174.600 0.074 0.000 1.026 43 S CA 1.544 59.783 58.200 0.065 0.000 0.981 43 S CB -0.335 62.896 63.200 0.052 0.000 0.818 43 S HN 0.783 nan 8.310 nan 0.000 0.472 44 D N 0.393 120.771 120.400 -0.037 0.000 2.501 44 D HA 0.485 5.125 4.640 0.000 0.000 0.226 44 D C 0.675 176.762 176.300 -0.355 0.000 1.198 44 D CA 0.165 54.139 54.000 -0.043 0.000 0.830 44 D CB 0.161 40.969 40.800 0.015 0.000 1.014 44 D HN 0.580 nan 8.370 nan 0.000 0.496 45 G N -0.239 108.036 108.800 -0.875 0.000 2.341 45 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 45 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 45 G C -1.872 172.671 174.900 -0.595 0.000 1.298 45 G CA -0.975 43.510 45.100 -1.025 0.000 0.868 45 G HN 0.081 nan 8.290 nan 0.000 0.540 46 I N -0.211 120.170 120.570 -0.315 0.000 2.689 46 I HA 0.632 4.802 4.170 0.000 0.000 0.299 46 I C -0.406 175.645 176.117 -0.110 0.000 1.059 46 I CA -1.164 60.059 61.300 -0.129 0.000 1.055 46 I CB 2.002 39.996 38.000 -0.009 0.000 1.243 46 I HN 0.337 nan 8.210 nan 0.000 0.425 47 V N 5.809 125.648 119.914 -0.125 0.000 2.604 47 V HA 0.523 4.643 4.120 0.000 0.000 0.305 47 V C -0.311 175.595 176.094 -0.314 0.000 1.043 47 V CA -0.560 61.599 62.300 -0.235 0.000 0.888 47 V CB 2.480 34.186 31.823 -0.195 0.000 0.995 47 V HN 0.455 nan 8.190 nan 0.000 0.429 48 L N 3.998 124.928 121.223 -0.489 0.000 2.376 48 L HA 0.888 5.228 4.340 0.000 0.000 0.275 48 L C -0.184 176.245 176.870 -0.735 0.000 0.987 48 L CA -0.470 54.104 54.840 -0.443 0.000 0.828 48 L CB 1.900 43.788 42.059 -0.284 0.000 1.249 48 L HN 0.788 nan 8.230 nan 0.000 0.409 49 A N 3.102 125.588 122.820 -0.558 0.000 2.393 49 A HA 0.970 5.290 4.320 0.000 0.000 0.306 49 A C -1.051 176.425 177.584 -0.180 0.000 1.050 49 A CA -0.358 51.393 52.037 -0.477 0.000 0.724 49 A CB 1.961 20.756 19.000 -0.342 0.000 1.248 49 A HN 0.750 nan 8.150 nan 0.000 0.424 50 A N 1.194 123.963 122.820 -0.085 0.000 2.539 50 A HA 0.761 5.081 4.320 0.000 0.000 0.296 50 A C -0.809 176.769 177.584 -0.010 0.000 1.073 50 A CA -0.451 51.555 52.037 -0.052 0.000 0.700 50 A CB 1.256 20.216 19.000 -0.066 0.000 1.296 50 A HN 0.834 nan 8.150 nan 0.000 0.405 51 E N 1.148 121.341 120.200 -0.013 0.000 2.134 51 E HA 0.361 4.711 4.350 0.000 0.000 0.278 51 E C -0.460 176.132 176.600 -0.014 0.000 0.959 51 E CA -0.572 55.824 56.400 -0.006 0.000 0.783 51 E CB 0.654 30.351 29.700 -0.006 0.000 1.095 51 E HN 0.554 nan 8.360 nan 0.000 0.399 52 R N 3.392 123.883 120.500 -0.016 0.000 2.449 52 R HA 0.063 4.403 4.340 0.000 0.000 0.296 52 R C 0.164 176.454 176.300 -0.017 0.000 1.047 52 R CA 0.171 56.259 56.100 -0.020 0.000 1.018 52 R CB 0.598 30.881 30.300 -0.030 0.000 0.962 52 R HN 0.305 nan 8.270 nan 0.000 0.428 53 K N 3.190 123.584 120.400 -0.010 0.000 2.234 53 K HA 0.136 4.456 4.320 0.000 0.000 0.282 53 K C -0.641 175.954 176.600 -0.009 0.000 1.039 53 K CA -0.369 55.915 56.287 -0.006 0.000 0.928 53 K CB 0.754 33.256 32.500 0.002 0.000 1.039 53 K HN 0.336 nan 8.250 nan 0.000 0.470 54 V N 2.025 121.932 119.914 -0.012 0.000 3.673 54 V HA -0.276 3.844 4.120 0.000 0.000 0.521 54 V C -0.301 175.781 176.094 -0.020 0.000 0.682 54 V CA 1.286 63.578 62.300 -0.015 0.000 2.075 54 V CB -1.472 30.345 31.823 -0.010 0.000 2.486 54 V HN 1.134 nan 8.190 nan 0.000 0.514 55 T N 1.492 116.031 114.554 -0.026 0.000 2.792 55 T HA 0.844 5.194 4.350 0.000 0.000 0.303 55 T C -0.649 174.033 174.700 -0.030 0.000 1.310 55 T CA -0.117 61.964 62.100 -0.033 0.000 1.007 55 T CB 2.206 71.043 68.868 -0.051 0.000 1.335 55 T HN 1.687 nan 8.240 nan 0.000 0.504 56 S N -1.157 114.525 115.700 -0.031 0.000 2.651 56 S HA 0.562 5.032 4.470 0.000 0.000 0.279 56 S C 1.105 175.688 174.600 -0.028 0.000 1.148 56 S CA -0.177 58.008 58.200 -0.025 0.000 0.837 56 S CB 1.406 64.596 63.200 -0.016 0.000 1.138 56 S HN 0.809 nan 8.310 nan 0.000 0.478 57 T N 2.562 117.103 114.554 -0.021 0.000 2.746 57 T HA -0.057 4.293 4.350 0.000 0.000 0.267 57 T C 1.420 176.112 174.700 -0.013 0.000 1.039 57 T CA 1.279 63.368 62.100 -0.018 0.000 1.142 57 T CB -0.269 68.593 68.868 -0.009 0.000 0.866 57 T HN 0.387 nan 8.240 nan 0.000 0.444 58 L N 0.340 121.557 121.223 -0.009 0.000 2.552 58 L HA 0.303 4.643 4.340 0.000 0.000 0.227 58 L C 0.667 177.534 176.870 -0.005 0.000 1.146 58 L CA 0.129 54.966 54.840 -0.004 0.000 0.858 58 L CB -1.483 40.575 42.059 -0.002 0.000 0.969 58 L HN 0.272 nan 8.230 nan 0.000 0.451 59 L N 0.794 122.010 121.223 -0.012 0.000 2.455 59 L HA 0.046 4.386 4.340 0.000 0.000 0.272 59 L C 0.578 177.443 176.870 -0.009 0.000 1.174 59 L CA 0.149 54.982 54.840 -0.012 0.000 0.869 59 L CB 0.255 42.302 42.059 -0.021 0.000 1.130 59 L HN 0.074 nan 8.230 nan 0.000 0.474 60 E N 3.476 123.676 120.200 -0.001 0.000 1.932 60 E HA 0.025 4.375 4.350 0.000 0.000 0.275 60 E C 0.596 177.199 176.600 0.005 0.000 1.159 60 E CA 0.515 56.919 56.400 0.006 0.000 0.905 60 E CB 0.535 30.242 29.700 0.012 0.000 1.059 60 E HN 0.704 nan 8.360 nan 0.000 0.400 61 Q N 2.929 122.731 119.800 0.002 0.000 2.230 61 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 61 Q C 0.058 176.071 176.000 0.023 0.000 0.963 61 Q CA 0.990 56.793 55.803 0.000 0.000 0.866 61 Q CB 0.299 29.024 28.738 -0.021 0.000 0.931 61 Q HN 0.567 nan 8.270 nan 0.000 0.452 62 D N 0.795 121.216 120.400 0.036 0.000 2.389 62 D HA -0.015 4.625 4.640 0.000 0.000 0.250 62 D C -0.004 176.315 176.300 0.031 0.000 1.136 62 D CA 0.430 54.455 54.000 0.042 0.000 0.945 62 D CB -0.199 40.626 40.800 0.043 0.000 0.890 62 D HN 0.087 nan 8.370 nan 0.000 0.525 63 S N -1.036 114.669 115.700 0.009 0.000 3.585 63 S HA -0.192 4.278 4.470 0.000 0.000 0.838 63 S C -0.423 174.159 174.600 -0.031 0.000 1.320 63 S CA 0.652 58.849 58.200 -0.004 0.000 0.956 63 S CB -0.191 63.005 63.200 -0.007 0.000 0.463 63 S HN 0.266 nan 8.310 nan 0.000 0.392 64 T N 2.833 117.354 114.554 -0.055 0.000 3.933 64 T HA 0.481 4.831 4.350 0.000 0.000 0.379 64 T C -0.114 174.500 174.700 -0.143 0.000 1.232 64 T CA -0.073 61.929 62.100 -0.164 0.000 1.122 64 T CB 1.264 69.984 68.868 -0.247 0.000 1.239 64 T HN 0.812 nan 8.240 nan 0.000 0.475 65 E N 1.006 121.116 120.200 -0.151 0.000 2.712 65 E HA 0.323 4.673 4.350 0.000 0.000 0.221 65 E C 0.707 177.321 176.600 0.024 0.000 0.943 65 E CA -0.518 55.887 56.400 0.008 0.000 1.259 65 E CB 0.541 30.258 29.700 0.028 0.000 1.167 65 E HN 0.381 nan 8.360 nan 0.000 0.569 66 K N -0.080 120.233 120.400 -0.144 0.000 2.603 66 K HA 0.247 4.567 4.320 0.000 0.000 0.205 66 K C -0.413 176.123 176.600 -0.106 0.000 1.500 66 K CA -0.242 56.014 56.287 -0.050 0.000 1.059 66 K CB 1.040 33.512 32.500 -0.047 0.000 1.416 66 K HN -0.071 nan 8.250 nan 0.000 0.562 67 L N 2.067 123.106 121.223 -0.307 0.000 2.298 67 L HA 0.385 4.725 4.340 0.000 0.000 0.284 67 L C -1.217 175.413 176.870 -0.400 0.000 1.013 67 L CA -0.425 54.273 54.840 -0.237 0.000 0.824 67 L CB 0.538 42.492 42.059 -0.175 0.000 1.221 67 L HN 0.011 nan 8.230 nan 0.000 0.418 68 Y N 1.937 122.226 120.300 -0.018 0.000 2.446 68 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 68 Y C 0.199 176.082 175.900 -0.029 0.000 0.984 68 Y CA -0.887 57.203 58.100 -0.016 0.000 1.058 68 Y CB 1.967 40.419 38.460 -0.013 0.000 1.220 68 Y HN 0.357 nan 8.280 nan 0.000 0.455 69 K N 3.165 123.651 120.400 0.144 0.000 2.276 69 K HA 0.362 4.682 4.320 0.000 0.000 0.285 69 K C -0.009 176.631 176.600 0.066 0.000 1.062 69 K CA -0.057 56.275 56.287 0.076 0.000 0.918 69 K CB 0.471 33.004 32.500 0.056 0.000 1.055 69 K HN 0.832 nan 8.250 nan 0.000 0.477 70 L N 2.646 123.891 121.223 0.036 0.000 2.269 70 L HA 0.147 4.487 4.340 0.000 0.000 0.200 70 L C 1.154 178.033 176.870 0.015 0.000 1.069 70 L CA 0.466 55.311 54.840 0.008 0.000 0.804 70 L CB -0.062 41.989 42.059 -0.013 0.000 0.987 70 L HN 0.725 nan 8.230 nan 0.000 0.468 71 N N -1.613 117.102 118.700 0.025 0.000 3.167 71 N HA 0.096 4.836 4.740 0.000 0.000 0.323 71 N C -0.359 175.176 175.510 0.043 0.000 1.478 71 N CA -0.599 52.468 53.050 0.028 0.000 0.753 71 N CB 1.871 40.370 38.487 0.019 0.000 1.721 71 N HN -0.191 nan 8.380 nan 0.000 0.618 72 D N -0.170 120.261 120.400 0.051 0.000 2.354 72 D HA 0.107 4.747 4.640 0.000 0.000 0.209 72 D C 0.137 176.481 176.300 0.073 0.000 1.015 72 D CA 0.939 54.976 54.000 0.062 0.000 0.867 72 D CB 0.405 41.247 40.800 0.069 0.000 0.933 72 D HN 0.367 nan 8.370 nan 0.000 0.520 73 K N -0.418 120.030 120.400 0.081 0.000 2.438 73 K HA 0.313 4.633 4.320 0.000 0.000 0.206 73 K C 0.179 176.851 176.600 0.120 0.000 1.081 73 K CA 0.074 56.431 56.287 0.117 0.000 1.053 73 K CB 2.003 34.589 32.500 0.144 0.000 0.908 73 K HN -0.015 nan 8.250 nan 0.000 0.556 74 I N 0.877 121.498 120.570 0.084 0.000 2.619 74 I HA 0.467 4.637 4.170 0.000 0.000 0.292 74 I C -1.117 175.041 176.117 0.069 0.000 1.100 74 I CA -1.012 60.342 61.300 0.089 0.000 1.043 74 I CB 2.207 40.247 38.000 0.067 0.000 1.239 74 I HN -0.104 nan 8.210 nan 0.000 0.420 75 A N 4.991 127.855 122.820 0.074 0.000 2.527 75 A HA 0.952 5.272 4.320 0.000 0.000 0.293 75 A C -1.094 176.504 177.584 0.024 0.000 1.117 75 A CA -0.655 51.406 52.037 0.041 0.000 0.723 75 A CB 2.131 21.143 19.000 0.019 0.000 1.313 75 A HN 0.637 nan 8.150 nan 0.000 0.411 76 V N -2.437 117.469 119.914 -0.013 0.000 2.962 76 V HA 0.969 5.089 4.120 0.000 0.000 0.313 76 V C -0.074 176.028 176.094 0.015 0.000 1.099 76 V CA -0.455 61.797 62.300 -0.079 0.000 0.971 76 V CB 1.319 32.966 31.823 -0.295 0.000 1.028 76 V HN 2.022 nan 8.190 nan 0.000 0.430 77 A N 2.568 125.393 122.820 0.008 0.000 2.318 77 A HA 0.863 5.183 4.320 0.000 0.000 0.324 77 A C -0.581 177.057 177.584 0.090 0.000 1.170 77 A CA -0.684 51.365 52.037 0.020 0.000 0.810 77 A CB 1.498 20.467 19.000 -0.051 0.000 1.198 77 A HN 1.202 nan 8.150 nan 0.000 0.484 78 V N 1.292 121.276 119.914 0.117 0.000 2.532 78 V HA 0.719 4.839 4.120 0.000 0.000 0.295 78 V C 0.417 176.494 176.094 -0.028 0.000 1.041 78 V CA 0.055 62.399 62.300 0.074 0.000 0.926 78 V CB 1.590 33.527 31.823 0.189 0.000 0.992 78 V HN 1.246 nan 8.190 nan 0.000 0.457 79 A N 3.281 126.031 122.820 -0.116 0.000 2.522 79 A HA 0.909 5.229 4.320 0.000 0.000 0.285 79 A C 0.120 177.630 177.584 -0.123 0.000 1.198 79 A CA 0.276 52.254 52.037 -0.099 0.000 0.742 79 A CB 0.971 19.910 19.000 -0.101 0.000 1.176 79 A HN 1.719 nan 8.150 nan 0.000 0.444 80 G N 0.697 109.452 108.800 -0.075 0.000 2.260 80 G HA2 0.288 4.248 3.960 0.000 0.000 0.250 80 G HA3 0.288 4.248 3.960 0.000 0.000 0.250 80 G C -1.237 173.642 174.900 -0.034 0.000 1.340 80 G CA -0.995 44.067 45.100 -0.064 0.000 1.056 80 G HN 0.805 nan 8.290 nan 0.000 0.471 81 L N 2.437 123.644 121.223 -0.028 0.000 2.597 81 L HA 0.193 4.533 4.340 0.000 0.000 0.271 81 L C 2.243 179.113 176.870 0.000 0.000 1.157 81 L CA 1.146 55.985 54.840 -0.003 0.000 0.928 81 L CB -0.450 41.614 42.059 0.009 0.000 1.216 81 L HN 0.787 nan 8.230 nan 0.000 0.481 82 T N 2.604 117.172 114.554 0.023 0.000 2.665 82 T HA -0.231 4.119 4.350 0.000 0.000 0.268 82 T C 1.905 176.619 174.700 0.024 0.000 1.035 82 T CA 1.769 63.898 62.100 0.048 0.000 1.151 82 T CB 0.146 69.065 68.868 0.085 0.000 0.862 82 T HN 0.742 nan 8.240 nan 0.000 0.438 83 A N 1.888 124.725 122.820 0.028 0.000 1.908 83 A HA -0.181 4.139 4.320 0.000 0.000 0.218 83 A C 2.116 179.723 177.584 0.038 0.000 1.181 83 A CA 1.952 54.005 52.037 0.026 0.000 0.627 83 A CB -0.756 18.263 19.000 0.032 0.000 0.818 83 A HN 0.369 nan 8.150 nan 0.000 0.445 84 D N -0.060 120.375 120.400 0.058 0.000 2.117 84 D HA -0.034 4.606 4.640 0.000 0.000 0.197 84 D C 2.264 178.600 176.300 0.060 0.000 0.987 84 D CA 1.534 55.620 54.000 0.143 0.000 0.829 84 D CB -0.420 40.481 40.800 0.169 0.000 0.961 84 D HN 0.418 nan 8.370 nan 0.000 0.460 85 A N 1.087 123.899 122.820 -0.013 0.000 1.865 85 A HA -0.236 4.084 4.320 0.000 0.000 0.217 85 A C 2.046 179.598 177.584 -0.052 0.000 1.191 85 A CA 1.612 53.643 52.037 -0.010 0.000 0.623 85 A CB -0.608 18.377 19.000 -0.026 0.000 0.826 85 A HN 0.196 nan 8.150 nan 0.000 0.444 86 E N -0.437 119.681 120.200 -0.136 0.000 2.085 86 E HA -0.194 4.156 4.350 0.000 0.000 0.194 86 E C 1.960 178.495 176.600 -0.108 0.000 0.994 86 E CA 1.208 57.492 56.400 -0.193 0.000 0.801 86 E CB -0.315 29.302 29.700 -0.138 0.000 0.743 86 E HN 0.550 nan 8.360 nan 0.000 0.453 87 I N 1.081 121.624 120.570 -0.045 0.000 2.163 87 I HA -0.270 3.900 4.170 0.000 0.000 0.243 87 I C 2.496 178.552 176.117 -0.103 0.000 1.085 87 I CA 1.324 62.610 61.300 -0.024 0.000 1.347 87 I CB -1.057 36.992 38.000 0.081 0.000 1.044 87 I HN 0.163 nan 8.210 nan 0.000 0.408 88 L N -0.035 121.080 121.223 -0.180 0.000 2.093 88 L HA -0.178 4.162 4.340 0.000 0.000 0.208 88 L C 2.589 179.362 176.870 -0.163 0.000 1.085 88 L CA 1.109 55.816 54.840 -0.222 0.000 0.755 88 L CB -0.390 41.557 42.059 -0.188 0.000 0.904 88 L HN 0.147 nan 8.230 nan 0.000 0.435 89 I N 0.155 120.633 120.570 -0.155 0.000 2.179 89 I HA -0.323 3.847 4.170 0.000 0.000 0.242 89 I C 2.349 178.382 176.117 -0.140 0.000 1.088 89 I CA 1.614 62.785 61.300 -0.214 0.000 1.357 89 I CB -0.332 37.493 38.000 -0.292 0.000 1.051 89 I HN 0.362 nan 8.210 nan 0.000 0.409 90 N N 0.512 119.147 118.700 -0.107 0.000 2.084 90 N HA -0.227 4.513 4.740 0.000 0.000 0.190 90 N C 1.930 177.417 175.510 -0.038 0.000 1.030 90 N CA 2.382 55.398 53.050 -0.058 0.000 0.849 90 N CB -0.235 38.230 38.487 -0.038 0.000 1.012 90 N HN 0.412 nan 8.380 nan 0.000 0.423 91 T N -2.491 112.035 114.554 -0.046 0.000 2.833 91 T HA 0.007 4.357 4.350 0.000 0.000 0.269 91 T C 1.882 176.578 174.700 -0.007 0.000 1.054 91 T CA 1.258 63.344 62.100 -0.023 0.000 1.135 91 T CB -0.673 68.172 68.868 -0.039 0.000 0.869 91 T HN 0.258 nan 8.240 nan 0.000 0.466 92 A N 1.835 124.627 122.820 -0.047 0.000 1.898 92 A HA 0.036 4.356 4.320 0.000 0.000 0.216 92 A C 2.609 180.195 177.584 0.003 0.000 1.181 92 A CA 1.306 53.326 52.037 -0.029 0.000 0.620 92 A CB -0.637 18.295 19.000 -0.112 0.000 0.819 92 A HN 0.566 nan 8.150 nan 0.000 0.442 93 R N -0.930 119.560 120.500 -0.017 0.000 2.096 93 R HA -0.057 4.283 4.340 0.000 0.000 0.235 93 R C 1.900 178.214 176.300 0.023 0.000 1.127 93 R CA 1.505 57.604 56.100 -0.002 0.000 0.968 93 R CB -0.447 29.850 30.300 -0.006 0.000 0.861 93 R HN 0.528 nan 8.270 nan 0.000 0.440 94 I N -0.605 119.987 120.570 0.037 0.000 2.202 94 I HA -0.263 3.907 4.170 0.000 0.000 0.242 94 I C 2.416 178.593 176.117 0.100 0.000 1.091 94 I CA 1.413 62.747 61.300 0.056 0.000 1.368 94 I CB -0.338 37.694 38.000 0.052 0.000 1.058 94 I HN 0.157 nan 8.210 nan 0.000 0.410 95 H N 1.056 120.129 119.070 0.005 0.000 2.387 95 H HA -0.152 4.404 4.556 0.000 0.000 0.299 95 H C 2.096 177.456 175.328 0.053 0.000 1.099 95 H CA 1.574 57.636 56.048 0.022 0.000 1.315 95 H CB -0.145 29.610 29.762 -0.011 0.000 1.380 95 H HN 0.318 nan 8.280 nan 0.000 0.513 96 A N 0.286 123.062 122.820 -0.073 0.000 1.930 96 A HA -0.151 4.169 4.320 0.000 0.000 0.217 96 A C 2.272 179.853 177.584 -0.004 0.000 1.175 96 A CA 1.513 53.483 52.037 -0.110 0.000 0.627 96 A CB -0.243 18.721 19.000 -0.060 0.000 0.815 96 A HN 0.470 nan 8.150 nan 0.000 0.443 97 Q N 0.065 119.878 119.800 0.022 0.000 2.172 97 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 97 Q C 1.595 177.621 176.000 0.043 0.000 0.964 97 Q CA 1.035 56.860 55.803 0.038 0.000 0.855 97 Q CB -0.474 28.282 28.738 0.031 0.000 0.918 97 Q HN 0.654 nan 8.270 nan 0.000 0.444 98 N N 0.245 118.978 118.700 0.055 0.000 2.142 98 N HA -0.161 4.580 4.740 0.000 0.000 0.186 98 N C 1.700 177.229 175.510 0.031 0.000 1.023 98 N CA 0.895 53.973 53.050 0.048 0.000 0.852 98 N CB -0.470 38.079 38.487 0.104 0.000 0.998 98 N HN 0.290 nan 8.380 nan 0.000 0.424 99 Y N 1.376 121.646 120.300 -0.049 0.000 2.128 99 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 99 Y C 2.305 178.242 175.900 0.061 0.000 1.154 99 Y CA 1.158 59.271 58.100 0.021 0.000 1.149 99 Y CB -0.399 38.010 38.460 -0.085 0.000 0.976 99 Y HN -0.027 nan 8.280 nan 0.000 0.505 100 L N 1.110 122.434 121.223 0.167 0.000 2.017 100 L HA -0.188 4.152 4.340 0.000 0.000 0.208 100 L C 2.362 179.229 176.870 -0.004 0.000 1.073 100 L CA 2.114 57.015 54.840 0.102 0.000 0.745 100 L CB -0.946 41.168 42.059 0.092 0.000 0.894 100 L HN 0.221 nan 8.230 nan 0.000 0.432 101 K N -1.770 118.612 120.400 -0.030 0.000 2.211 101 K HA -0.129 4.191 4.320 0.000 0.000 0.203 101 K C 1.654 178.169 176.600 -0.142 0.000 1.050 101 K CA 1.627 57.876 56.287 -0.064 0.000 0.945 101 K CB 0.011 32.483 32.500 -0.048 0.000 0.732 101 K HN 0.421 nan 8.250 nan 0.000 0.451 102 T N -0.625 113.778 114.554 -0.251 0.000 2.852 102 T HA -0.032 4.318 4.350 0.000 0.000 0.256 102 T C 0.813 175.165 174.700 -0.581 0.000 1.038 102 T CA 0.971 62.779 62.100 -0.486 0.000 1.141 102 T CB -0.113 68.294 68.868 -0.769 0.000 0.869 102 T HN 0.230 nan 8.240 nan 0.000 0.439 103 Y N 0.781 120.903 120.300 -0.296 0.000 2.467 103 Y HA 0.399 4.949 4.550 0.000 0.000 0.250 103 Y C 0.909 176.725 175.900 -0.139 0.000 1.155 103 Y CA -1.057 56.886 58.100 -0.262 0.000 1.249 103 Y CB -0.160 38.023 38.460 -0.461 0.000 1.146 103 Y HN 0.049 nan 8.280 nan 0.000 0.524 104 N N 2.159 120.865 118.700 0.011 0.000 2.727 104 N HA -0.226 4.514 4.740 0.000 0.000 0.249 104 N C -0.888 174.662 175.510 0.068 0.000 1.048 104 N CA 1.259 54.327 53.050 0.030 0.000 0.714 104 N CB -0.988 37.507 38.487 0.014 0.000 0.959 104 N HN 0.586 nan 8.380 nan 0.000 0.544 105 E N -0.391 119.878 120.200 0.114 0.000 2.352 105 E HA 0.208 4.559 4.350 0.000 0.000 0.280 105 E C -1.229 175.510 176.600 0.233 0.000 0.930 105 E CA -0.812 55.677 56.400 0.147 0.000 0.765 105 E CB 1.450 31.240 29.700 0.149 0.000 1.219 105 E HN 0.007 nan 8.360 nan 0.000 0.434 106 D N 1.768 122.262 120.400 0.156 0.000 2.399 106 D HA 0.096 4.736 4.640 0.000 0.000 0.241 106 D C 0.108 176.451 176.300 0.071 0.000 1.133 106 D CA 0.127 54.201 54.000 0.123 0.000 0.890 106 D CB 0.943 41.782 40.800 0.065 0.000 1.201 106 D HN 0.375 nan 8.370 nan 0.000 0.432 107 I N 2.512 123.033 120.570 -0.081 0.000 2.598 107 I HA 0.038 4.208 4.170 0.000 0.000 0.284 107 I C -2.147 173.721 176.117 -0.415 0.000 1.140 107 I CA -1.382 59.565 61.300 -0.588 0.000 1.420 107 I CB 0.732 38.346 38.000 -0.643 0.000 1.387 107 I HN 0.015 nan 8.210 nan 0.000 0.553 108 P HA -0.009 nan 4.420 nan 0.000 0.268 108 P C 0.910 178.074 177.300 -0.228 0.000 1.204 108 P CA -0.282 62.664 63.100 -0.256 0.000 0.768 108 P CB 0.848 32.413 31.700 -0.224 0.000 0.842 109 V N 3.415 123.261 119.914 -0.113 0.000 2.250 109 V HA -0.314 3.806 4.120 0.000 0.000 0.250 109 V C 2.173 178.113 176.094 -0.258 0.000 1.060 109 V CA 2.384 64.628 62.300 -0.093 0.000 1.030 109 V CB -1.125 30.758 31.823 0.100 0.000 0.643 109 V HN 0.709 nan 8.190 nan 0.000 0.445 110 E N -0.096 119.969 120.200 -0.225 0.000 2.118 110 E HA -0.238 4.112 4.350 0.000 0.000 0.195 110 E C 2.157 178.491 176.600 -0.442 0.000 0.992 110 E CA 1.692 57.806 56.400 -0.476 0.000 0.804 110 E CB -0.217 29.369 29.700 -0.191 0.000 0.741 110 E HN 0.633 nan 8.360 nan 0.000 0.458 111 I N 1.022 121.418 120.570 -0.290 0.000 2.208 111 I HA -0.283 3.887 4.170 0.000 0.000 0.245 111 I C 2.577 178.559 176.117 -0.224 0.000 1.097 111 I CA 0.927 62.086 61.300 -0.234 0.000 1.363 111 I CB -0.183 37.663 38.000 -0.256 0.000 1.051 111 I HN 0.270 nan 8.210 nan 0.000 0.413 112 L N -0.119 120.929 121.223 -0.291 0.000 2.056 112 L HA -0.180 4.160 4.340 0.000 0.000 0.207 112 L C 2.496 179.156 176.870 -0.350 0.000 1.078 112 L CA 1.254 55.972 54.840 -0.204 0.000 0.749 112 L CB -0.093 41.831 42.059 -0.225 0.000 0.901 112 L HN -0.028 nan 8.230 nan 0.000 0.433 113 V N 0.281 119.800 119.914 -0.658 0.000 2.343 113 V HA -0.291 3.829 4.120 0.000 0.000 0.247 113 V C 2.769 178.313 176.094 -0.917 0.000 1.051 113 V CA 2.179 63.844 62.300 -1.059 0.000 1.036 113 V CB -0.760 30.154 31.823 -1.515 0.000 0.654 113 V HN 0.521 nan 8.190 nan 0.000 0.451 114 R N 0.080 120.051 120.500 -0.882 0.000 2.081 114 R HA -0.229 4.111 4.340 0.000 0.000 0.235 114 R C 2.464 178.571 176.300 -0.321 0.000 1.131 114 R CA 1.988 57.679 56.100 -0.681 0.000 0.960 114 R CB -0.254 29.815 30.300 -0.385 0.000 0.856 114 R HN 0.347 nan 8.270 nan 0.000 0.436 115 R N 1.035 121.386 120.500 -0.249 0.000 2.083 115 R HA -0.076 4.264 4.340 0.000 0.000 0.237 115 R C 2.253 178.447 176.300 -0.176 0.000 1.137 115 R CA 1.594 57.569 56.100 -0.209 0.000 0.951 115 R CB -0.999 29.108 30.300 -0.323 0.000 0.851 115 R HN 0.345 nan 8.270 nan 0.000 0.434 116 L N -0.061 121.057 121.223 -0.175 0.000 2.083 116 L HA -0.171 4.169 4.340 0.000 0.000 0.209 116 L C 2.046 178.887 176.870 -0.048 0.000 1.083 116 L CA 1.839 56.615 54.840 -0.107 0.000 0.752 116 L CB -0.292 41.723 42.059 -0.073 0.000 0.899 116 L HN 0.298 nan 8.230 nan 0.000 0.433 117 S N -0.514 115.141 115.700 -0.076 0.000 2.402 117 S HA -0.164 4.306 4.470 0.000 0.000 0.229 117 S C 1.381 176.011 174.600 0.050 0.000 1.021 117 S CA 1.140 59.356 58.200 0.027 0.000 0.974 117 S CB -0.214 63.011 63.200 0.041 0.000 0.800 117 S HN 0.467 nan 8.310 nan 0.000 0.484 118 D N 1.590 121.995 120.400 0.007 0.000 2.144 118 D HA 0.007 4.647 4.640 0.000 0.000 0.200 118 D C 1.831 178.172 176.300 0.068 0.000 0.978 118 D CA 0.617 54.641 54.000 0.039 0.000 0.833 118 D CB -0.244 40.561 40.800 0.008 0.000 0.961 118 D HN 0.316 nan 8.370 nan 0.000 0.470 119 I N 0.856 121.454 120.570 0.047 0.000 2.226 119 I HA -0.249 3.921 4.170 0.000 0.000 0.245 119 I C 2.121 178.358 176.117 0.200 0.000 1.100 119 I CA 1.121 62.486 61.300 0.108 0.000 1.374 119 I CB -0.380 37.628 38.000 0.014 0.000 1.057 119 I HN 0.033 nan 8.210 nan 0.000 0.413 120 K N 0.325 120.794 120.400 0.116 0.000 2.026 120 K HA -0.214 4.106 4.320 0.000 0.000 0.208 120 K C 2.186 178.900 176.600 0.191 0.000 1.048 120 K CA 1.031 57.422 56.287 0.172 0.000 0.929 120 K CB -0.284 32.288 32.500 0.118 0.000 0.713 120 K HN 0.218 nan 8.250 nan 0.000 0.439 121 Q N 0.831 120.707 119.800 0.128 0.000 2.152 121 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 121 Q C 1.997 178.020 176.000 0.039 0.000 0.985 121 Q CA 2.117 57.969 55.803 0.083 0.000 0.863 121 Q CB -0.439 28.345 28.738 0.077 0.000 0.904 121 Q HN 0.438 nan 8.270 nan 0.000 0.422 122 G N -0.554 108.290 108.800 0.073 0.000 2.446 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 122 G C 0.913 175.633 174.900 -0.299 0.000 1.168 122 G CA 0.812 45.840 45.100 -0.121 0.000 0.771 122 G HN 0.416 nan 8.290 nan 0.000 0.551 123 Y N 1.073 121.289 120.300 -0.139 0.000 2.716 123 Y HA 0.045 4.595 4.550 0.000 0.000 0.302 123 Y C 2.880 178.686 175.900 -0.157 0.000 1.160 123 Y CA 1.103 59.124 58.100 -0.132 0.000 1.362 123 Y CB -0.223 38.209 38.460 -0.047 0.000 0.988 123 Y HN 0.137 nan 8.280 nan 0.000 0.546 124 T N -1.693 112.832 114.554 -0.048 0.000 3.040 124 T HA -0.051 4.299 4.350 0.000 0.000 0.252 124 T C 1.708 176.305 174.700 -0.172 0.000 1.064 124 T CA 0.699 62.746 62.100 -0.088 0.000 1.110 124 T CB 0.224 69.064 68.868 -0.046 0.000 0.921 124 T HN 0.330 nan 8.240 nan 0.000 0.480 125 Q N 0.092 119.748 119.800 -0.241 0.000 2.316 125 Q HA 0.105 4.445 4.340 0.000 0.000 0.235 125 Q C -0.435 175.494 176.000 -0.118 0.000 0.863 125 Q CA -0.012 55.682 55.803 -0.182 0.000 0.939 125 Q CB 0.516 29.205 28.738 -0.082 0.000 1.108 125 Q HN 0.734 nan 8.270 nan 0.000 0.522 126 H N -5.241 113.785 119.070 -0.074 0.000 3.037 126 H HA 0.559 5.116 4.556 0.000 0.000 0.336 126 H C 0.246 175.492 175.328 -0.137 0.000 1.323 126 H CA -0.320 55.676 56.048 -0.087 0.000 1.159 126 H CB 0.860 30.582 29.762 -0.068 0.000 1.882 126 H HN 0.015 nan 8.280 nan 0.000 0.535 127 G N -0.456 108.386 108.800 0.071 0.000 2.232 127 G HA2 0.075 4.035 3.960 0.000 0.000 0.226 127 G HA3 0.075 4.035 3.960 0.000 0.000 0.226 127 G C 1.334 176.193 174.900 -0.068 0.000 0.996 127 G CA 0.783 45.868 45.100 -0.026 0.000 0.626 127 G HN 2.041 nan 8.290 nan 0.000 0.509 128 G N -0.277 108.485 108.800 -0.062 0.000 2.203 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.263 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.263 128 G C 0.384 175.254 174.900 -0.051 0.000 1.012 128 G CA 1.077 46.149 45.100 -0.047 0.000 0.749 128 G HN 1.366 nan 8.290 nan 0.000 0.512 129 L N -0.467 120.708 121.223 -0.081 0.000 2.358 129 L HA 0.609 4.949 4.340 0.000 0.000 0.268 129 L C 1.370 178.235 176.870 -0.009 0.000 1.032 129 L CA -1.389 53.423 54.840 -0.047 0.000 0.805 129 L CB 1.078 43.099 42.059 -0.063 0.000 1.253 129 L HN 0.417 nan 8.230 nan 0.000 0.452 130 R N 0.695 121.187 120.500 -0.014 0.000 2.594 130 R HA 0.409 4.749 4.340 0.000 0.000 0.272 130 R C -2.623 173.639 176.300 -0.063 0.000 1.074 130 R CA -1.360 54.723 56.100 -0.029 0.000 1.105 130 R CB -0.183 30.092 30.300 -0.042 0.000 1.008 130 R HN 0.225 nan 8.270 nan 0.000 0.472 131 P HA 0.064 nan 4.420 nan 0.000 0.274 131 P C -0.946 176.221 177.300 -0.222 0.000 1.260 131 P CA -0.328 62.729 63.100 -0.073 0.000 0.793 131 P CB 0.305 32.014 31.700 0.016 0.000 1.048 132 F N -0.523 119.345 119.950 -0.136 0.000 2.427 132 F HA 0.357 4.884 4.527 0.000 0.000 0.352 132 F C 1.691 177.423 175.800 -0.113 0.000 1.100 132 F CA 0.133 58.040 58.000 -0.154 0.000 1.191 132 F CB 0.102 38.975 39.000 -0.211 0.000 1.128 132 F HN 0.242 nan 8.300 nan 0.000 0.533 133 G N 3.203 112.035 108.800 0.053 0.000 3.458 133 G HA2 0.445 4.405 3.960 0.000 0.000 0.256 133 G HA3 0.445 4.405 3.960 0.000 0.000 0.256 133 G C -0.852 174.017 174.900 -0.051 0.000 0.938 133 G CA -0.080 45.022 45.100 0.005 0.000 1.890 133 G HN 0.436 nan 8.290 nan 0.000 0.639 134 V N -0.040 119.811 119.914 -0.106 0.000 2.888 134 V HA 0.625 4.745 4.120 0.000 0.000 0.309 134 V C -0.430 175.435 176.094 -0.380 0.000 1.114 134 V CA -0.770 61.346 62.300 -0.308 0.000 0.940 134 V CB 2.459 33.977 31.823 -0.509 0.000 1.021 134 V HN 0.336 nan 8.190 nan 0.000 0.426 135 S N 3.092 118.526 115.700 -0.443 0.000 2.557 135 S HA 0.808 5.278 4.470 0.000 0.000 0.291 135 S C -1.151 173.198 174.600 -0.418 0.000 1.116 135 S CA -0.370 57.642 58.200 -0.313 0.000 0.992 135 S CB 1.240 64.355 63.200 -0.143 0.000 1.028 135 S HN 0.465 nan 8.310 nan 0.000 0.484 136 F N 1.828 121.704 119.950 -0.123 0.000 2.522 136 F HA 0.616 5.143 4.527 0.000 0.000 0.324 136 F C 0.045 175.678 175.800 -0.279 0.000 1.077 136 F CA -0.965 56.844 58.000 -0.318 0.000 0.944 136 F CB 1.259 39.818 39.000 -0.735 0.000 1.175 136 F HN 0.287 nan 8.300 nan 0.000 0.468 137 I N 2.936 123.471 120.570 -0.057 0.000 2.382 137 I HA 0.267 4.437 4.170 0.000 0.000 0.286 137 I C -1.264 174.817 176.117 -0.059 0.000 1.002 137 I CA -0.763 60.544 61.300 0.010 0.000 1.135 137 I CB 1.153 39.144 38.000 -0.016 0.000 1.288 137 I HN 0.458 nan 8.210 nan 0.000 0.448 138 Y N 4.760 125.162 120.300 0.170 0.000 2.330 138 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 138 Y C 0.411 176.396 175.900 0.141 0.000 1.036 138 Y CA -0.900 57.278 58.100 0.131 0.000 1.125 138 Y CB 1.646 40.192 38.460 0.142 0.000 1.194 138 Y HN 0.552 nan 8.280 nan 0.000 0.469 139 A N 2.599 125.557 122.820 0.230 0.000 2.409 139 A HA 0.797 5.117 4.320 0.000 0.000 0.300 139 A C -0.029 177.673 177.584 0.195 0.000 1.273 139 A CA -0.101 52.042 52.037 0.176 0.000 0.774 139 A CB 0.068 19.117 19.000 0.082 0.000 1.144 139 A HN 0.893 nan 8.150 nan 0.000 0.472 140 G N -0.019 108.922 108.800 0.235 0.000 2.798 140 G HA2 0.609 4.569 3.960 0.000 0.000 0.286 140 G HA3 0.609 4.569 3.960 0.000 0.000 0.286 140 G C -1.847 173.216 174.900 0.272 0.000 1.389 140 G CA -0.621 44.615 45.100 0.226 0.000 0.894 140 G HN 0.949 nan 8.290 nan 0.000 0.488 141 Y N 0.830 121.178 120.300 0.080 0.000 2.433 141 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 141 Y C -1.562 174.317 175.900 -0.036 0.000 1.026 141 Y CA -1.004 57.084 58.100 -0.020 0.000 1.037 141 Y CB 2.156 40.537 38.460 -0.132 0.000 1.245 141 Y HN 0.860 nan 8.280 nan 0.000 0.443 142 D N 2.173 122.082 120.400 -0.818 0.000 2.596 142 D HA 0.183 4.823 4.640 0.000 0.000 0.234 142 D C -0.509 175.351 176.300 -0.733 0.000 1.181 142 D CA -0.679 53.006 54.000 -0.525 0.000 0.856 142 D CB 1.146 41.809 40.800 -0.228 0.000 1.498 142 D HN 0.457 nan 8.370 nan 0.000 0.446 143 D N -0.045 120.144 120.400 -0.352 0.000 2.358 143 D HA -0.130 4.510 4.640 0.000 0.000 0.241 143 D C 0.773 176.928 176.300 -0.241 0.000 1.094 143 D CA 0.130 53.988 54.000 -0.237 0.000 0.907 143 D CB 0.023 40.777 40.800 -0.077 0.000 0.893 143 D HN 0.505 nan 8.370 nan 0.000 0.528 144 R N -0.696 119.616 120.500 -0.314 0.000 2.476 144 R HA 0.330 4.670 4.340 0.000 0.000 0.276 144 R C 0.518 176.517 176.300 -0.501 0.000 0.941 144 R CA 0.195 56.049 56.100 -0.410 0.000 1.088 144 R CB 0.623 30.619 30.300 -0.506 0.000 1.216 144 R HN 0.223 nan 8.270 nan 0.000 0.533 145 G N -0.517 108.100 108.800 -0.306 0.000 2.791 145 G HA2 0.121 4.081 3.960 0.000 0.000 0.158 145 G HA3 0.121 4.081 3.960 0.000 0.000 0.158 145 G C -1.537 173.149 174.900 -0.356 0.000 1.193 145 G CA -0.623 44.157 45.100 -0.533 0.000 1.032 145 G HN 0.036 nan 8.290 nan 0.000 0.557 146 Y N 1.938 122.349 120.300 0.185 0.000 2.442 146 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 146 Y C 0.890 176.833 175.900 0.071 0.000 1.129 146 Y CA 0.420 58.643 58.100 0.205 0.000 1.365 146 Y CB 0.784 39.368 38.460 0.207 0.000 1.233 146 Y HN 0.251 nan 8.280 nan 0.000 0.529 147 Q N 2.323 122.246 119.800 0.206 0.000 2.421 147 Q HA 0.671 5.011 4.340 0.000 0.000 0.280 147 Q C -1.852 174.149 176.000 0.001 0.000 1.085 147 Q CA -1.208 54.599 55.803 0.005 0.000 0.807 147 Q CB 2.971 31.691 28.738 -0.030 0.000 1.405 147 Q HN 0.491 nan 8.270 nan 0.000 0.419 148 L N 1.875 122.989 121.223 -0.182 0.000 2.409 148 L HA 0.575 4.915 4.340 0.000 0.000 0.272 148 L C -1.946 174.853 176.870 -0.119 0.000 0.980 148 L CA -0.233 54.591 54.840 -0.026 0.000 0.826 148 L CB 1.357 43.439 42.059 0.038 0.000 1.268 148 L HN 0.590 nan 8.230 nan 0.000 0.407 149 Y N 1.525 122.007 120.300 0.304 0.000 2.634 149 Y HA 0.787 5.337 4.550 0.000 0.000 0.340 149 Y C -0.005 176.210 175.900 0.524 0.000 1.058 149 Y CA -0.800 57.535 58.100 0.392 0.000 1.081 149 Y CB 2.637 41.241 38.460 0.239 0.000 1.295 149 Y HN 0.442 nan 8.280 nan 0.000 0.487 150 T N 1.427 116.436 114.554 0.758 0.000 3.032 150 T HA 0.586 4.936 4.350 0.000 0.000 0.312 150 T C -1.528 173.511 174.700 0.566 0.000 1.078 150 T CA -0.712 61.725 62.100 0.561 0.000 1.028 150 T CB 0.585 69.662 68.868 0.350 0.000 1.091 150 T HN 0.731 nan 8.240 nan 0.000 0.457 151 S N 3.455 119.468 115.700 0.521 0.000 2.548 151 S HA 0.877 5.347 4.470 0.000 0.000 0.286 151 S C -0.676 174.071 174.600 0.246 0.000 1.098 151 S CA -0.915 57.547 58.200 0.437 0.000 0.930 151 S CB 1.717 65.247 63.200 0.549 0.000 1.070 151 S HN 0.902 nan 8.310 nan 0.000 0.480 152 N N -0.096 118.708 118.700 0.175 0.000 2.761 152 N HA 0.644 5.384 4.740 0.000 0.000 0.283 152 N C -2.749 172.802 175.510 0.069 0.000 1.377 152 N CA -2.127 50.967 53.050 0.074 0.000 0.791 152 N CB 0.131 38.653 38.487 0.059 0.000 1.540 152 N HN 0.228 nan 8.380 nan 0.000 0.539 153 P HA -0.276 nan 4.420 nan 0.000 0.218 153 P C 1.083 178.425 177.300 0.071 0.000 1.152 153 P CA 2.264 65.397 63.100 0.055 0.000 0.857 153 P CB -0.004 31.716 31.700 0.034 0.000 0.787 154 S N -2.050 113.688 115.700 0.062 0.000 2.402 154 S HA 0.012 4.483 4.470 0.000 0.000 0.229 154 S C 1.779 176.428 174.600 0.081 0.000 1.021 154 S CA 1.309 59.544 58.200 0.058 0.000 0.974 154 S CB -1.277 61.954 63.200 0.052 0.000 0.800 154 S HN 0.323 nan 8.310 nan 0.000 0.484 155 G N 1.143 110.009 108.800 0.111 0.000 2.168 155 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 155 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 155 G C -0.182 174.822 174.900 0.173 0.000 0.997 155 G CA -0.005 45.176 45.100 0.135 0.000 0.658 155 G HN 0.719 nan 8.290 nan 0.000 0.513 156 N N 0.052 118.845 118.700 0.156 0.000 2.518 156 N HA 0.615 5.355 4.740 0.000 0.000 0.283 156 N C -0.267 175.387 175.510 0.239 0.000 1.119 156 N CA -0.445 52.690 53.050 0.142 0.000 0.983 156 N CB 0.629 39.163 38.487 0.078 0.000 1.139 156 N HN 0.517 nan 8.380 nan 0.000 0.465 157 Y N -0.341 120.012 120.300 0.088 0.000 2.553 157 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 157 Y C -1.051 174.929 175.900 0.133 0.000 1.019 157 Y CA -0.865 57.316 58.100 0.136 0.000 1.032 157 Y CB 1.310 39.802 38.460 0.054 0.000 1.284 157 Y HN 0.430 nan 8.280 nan 0.000 0.466 158 T N -0.529 114.194 114.554 0.281 0.000 2.843 158 T HA 0.776 5.126 4.350 0.000 0.000 0.302 158 T C -0.379 174.412 174.700 0.152 0.000 1.232 158 T CA -0.530 61.598 62.100 0.047 0.000 1.009 158 T CB 1.314 70.099 68.868 -0.138 0.000 1.254 158 T HN 1.310 nan 8.240 nan 0.000 0.504 159 G N -0.489 108.164 108.800 -0.245 0.000 2.389 159 G HA2 0.633 4.593 3.960 0.000 0.000 0.328 159 G HA3 0.633 4.593 3.960 0.000 0.000 0.328 159 G C -1.783 172.724 174.900 -0.654 0.000 1.133 159 G CA -0.947 43.921 45.100 -0.386 0.000 0.891 159 G HN 0.669 nan 8.290 nan 0.000 0.485 160 W N -0.160 121.029 121.300 -0.185 0.000 3.062 160 W HA 0.518 5.178 4.660 -0.000 0.000 0.336 160 W C 0.865 177.273 176.519 -0.184 0.000 1.224 160 W CA -0.882 56.370 57.345 -0.155 0.000 1.159 160 W CB 2.112 31.500 29.460 -0.120 0.000 1.454 160 W HN 0.461 nan 8.180 nan 0.000 0.569 161 K N 0.995 121.418 120.400 0.038 0.000 2.202 161 K HA 0.494 4.814 4.320 0.000 0.000 0.201 161 K C 0.275 176.688 176.600 -0.311 0.000 1.051 161 K CA 0.734 56.928 56.287 -0.155 0.000 0.977 161 K CB 0.503 32.826 32.500 -0.295 0.000 0.792 161 K HN 0.320 nan 8.250 nan 0.000 0.469 162 A N 1.211 123.856 122.820 -0.292 0.000 2.517 162 A HA 0.664 4.984 4.320 0.000 0.000 0.297 162 A C -1.453 175.998 177.584 -0.222 0.000 1.050 162 A CA -0.625 51.246 52.037 -0.278 0.000 0.694 162 A CB 1.401 20.140 19.000 -0.436 0.000 1.277 162 A HN 0.137 nan 8.150 nan 0.000 0.400 163 I N 0.838 121.245 120.570 -0.271 0.000 3.021 163 I HA 0.629 4.799 4.170 0.000 0.000 0.305 163 I C -0.909 175.004 176.117 -0.340 0.000 1.434 163 I CA -0.302 60.713 61.300 -0.475 0.000 0.969 163 I CB 2.486 39.917 38.000 -0.949 0.000 1.328 163 I HN 1.031 nan 8.210 nan 0.000 0.486 164 S N 3.954 119.439 115.700 -0.359 0.000 2.595 164 S HA 0.913 5.383 4.470 0.000 0.000 0.281 164 S C -0.943 173.523 174.600 -0.224 0.000 1.117 164 S CA -0.552 57.507 58.200 -0.235 0.000 0.873 164 S CB 1.968 65.062 63.200 -0.176 0.000 1.108 164 S HN 0.887 nan 8.310 nan 0.000 0.477 165 V N -2.117 117.702 119.914 -0.157 0.000 3.114 165 V HA 1.023 5.143 4.120 0.000 0.000 0.308 165 V C 0.453 176.484 176.094 -0.105 0.000 1.168 165 V CA 0.142 62.364 62.300 -0.131 0.000 1.015 165 V CB 0.710 32.465 31.823 -0.113 0.000 1.050 165 V HN 2.386 nan 8.190 nan 0.000 0.433 166 G N 1.038 109.780 108.800 -0.097 0.000 2.445 166 G HA2 0.410 4.370 3.960 0.000 0.000 0.212 166 G HA3 0.410 4.370 3.960 0.000 0.000 0.212 166 G C 0.213 175.062 174.900 -0.085 0.000 1.217 166 G CA -0.140 44.910 45.100 -0.083 0.000 1.002 166 G HN 2.434 nan 8.290 nan 0.000 0.574 167 A N -0.068 122.713 122.820 -0.065 0.000 2.386 167 A HA 0.565 4.885 4.320 0.000 0.000 0.248 167 A C 1.114 178.666 177.584 -0.052 0.000 1.082 167 A CA 0.966 52.968 52.037 -0.057 0.000 0.789 167 A CB -0.174 18.814 19.000 -0.018 0.000 1.025 167 A HN 1.948 nan 8.150 nan 0.000 0.490 168 N N 0.626 119.298 118.700 -0.048 0.000 2.714 168 N HA -0.189 4.551 4.740 0.000 0.000 0.252 168 N C 0.973 176.450 175.510 -0.055 0.000 1.014 168 N CA 1.350 54.376 53.050 -0.041 0.000 0.735 168 N CB -1.885 36.586 38.487 -0.026 0.000 0.924 168 N HN 0.993 nan 8.380 nan 0.000 0.540 169 T N -4.402 110.109 114.554 -0.071 0.000 2.857 169 T HA -0.115 4.235 4.350 0.000 0.000 0.266 169 T C 1.865 176.516 174.700 -0.082 0.000 1.048 169 T CA 1.415 63.460 62.100 -0.092 0.000 1.139 169 T CB -0.101 68.700 68.868 -0.112 0.000 0.874 169 T HN 0.317 nan 8.240 nan 0.000 0.455 170 S N 1.836 117.500 115.700 -0.060 0.000 2.359 170 S HA -0.062 4.408 4.470 0.000 0.000 0.224 170 S C 2.451 177.030 174.600 -0.036 0.000 1.035 170 S CA 1.458 59.632 58.200 -0.044 0.000 1.018 170 S CB -0.973 62.209 63.200 -0.029 0.000 0.876 170 S HN 0.715 nan 8.310 nan 0.000 0.448 171 A N 1.506 124.307 122.820 -0.032 0.000 1.858 171 A HA 0.223 4.543 4.320 0.000 0.000 0.216 171 A C 2.537 180.104 177.584 -0.028 0.000 1.190 171 A CA 1.950 53.973 52.037 -0.023 0.000 0.617 171 A CB -1.536 17.453 19.000 -0.018 0.000 0.827 171 A HN 0.850 nan 8.150 nan 0.000 0.443 172 A N -1.411 121.384 122.820 -0.042 0.000 1.933 172 A HA -0.193 4.127 4.320 0.000 0.000 0.218 172 A C 2.140 179.689 177.584 -0.059 0.000 1.175 172 A CA 2.127 54.135 52.037 -0.049 0.000 0.628 172 A CB -0.470 18.491 19.000 -0.065 0.000 0.814 172 A HN 0.493 nan 8.150 nan 0.000 0.444 173 Q N -0.598 119.157 119.800 -0.076 0.000 2.079 173 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 173 Q C 2.132 178.109 176.000 -0.038 0.000 0.974 173 Q CA 2.255 58.008 55.803 -0.084 0.000 0.840 173 Q CB -0.816 27.859 28.738 -0.104 0.000 0.898 173 Q HN 0.601 nan 8.270 nan 0.000 0.430 174 T N 0.661 115.202 114.554 -0.022 0.000 2.746 174 T HA -0.077 4.273 4.350 0.000 0.000 0.267 174 T C 1.676 176.380 174.700 0.006 0.000 1.039 174 T CA 1.139 63.238 62.100 -0.002 0.000 1.142 174 T CB -0.204 68.663 68.868 -0.001 0.000 0.866 174 T HN 0.212 nan 8.240 nan 0.000 0.444 175 L N 0.305 121.528 121.223 0.001 0.000 2.083 175 L HA -0.033 4.307 4.340 0.000 0.000 0.209 175 L C 2.442 179.327 176.870 0.024 0.000 1.083 175 L CA 1.099 55.946 54.840 0.011 0.000 0.752 175 L CB -0.592 41.470 42.059 0.005 0.000 0.899 175 L HN 0.261 nan 8.230 nan 0.000 0.433 176 L N -0.649 120.582 121.223 0.013 0.000 2.072 176 L HA -0.197 4.143 4.340 0.000 0.000 0.205 176 L C 2.562 179.473 176.870 0.068 0.000 1.079 176 L CA 1.101 55.959 54.840 0.031 0.000 0.752 176 L CB -0.416 41.626 42.059 -0.029 0.000 0.906 176 L HN 0.323 nan 8.230 nan 0.000 0.436 177 Q N -0.212 119.613 119.800 0.041 0.000 2.500 177 Q HA -0.187 4.153 4.340 0.000 0.000 0.213 177 Q C 2.046 178.094 176.000 0.079 0.000 0.974 177 Q CA 0.907 56.749 55.803 0.065 0.000 0.918 177 Q CB 0.154 28.918 28.738 0.043 0.000 0.980 177 Q HN 0.486 nan 8.270 nan 0.000 0.505 178 M N -0.898 118.742 119.600 0.068 0.000 2.552 178 M HA -0.007 4.474 4.480 0.000 0.000 0.264 178 M C 0.032 176.370 176.300 0.063 0.000 1.159 178 M CA 0.906 56.240 55.300 0.056 0.000 1.176 178 M CB 0.784 33.407 32.600 0.038 0.000 1.327 178 M HN 0.045 nan 8.290 nan 0.000 0.481 179 D N -0.761 119.688 120.400 0.081 0.000 2.469 179 D HA 0.075 4.715 4.640 0.000 0.000 0.215 179 D C -0.684 175.670 176.300 0.089 0.000 1.154 179 D CA -0.048 53.993 54.000 0.068 0.000 0.832 179 D CB 0.200 41.030 40.800 0.051 0.000 1.008 179 D HN 0.253 nan 8.370 nan 0.000 0.506 180 Y N 3.134 123.443 120.300 0.015 0.000 2.309 180 Y HA 0.219 4.769 4.550 0.000 0.000 0.327 180 Y C 0.085 175.996 175.900 0.018 0.000 1.172 180 Y CA -0.473 57.637 58.100 0.017 0.000 1.280 180 Y CB 0.606 39.079 38.460 0.022 0.000 1.234 180 Y HN -0.231 nan 8.280 nan 0.000 0.512 181 K N 3.564 123.513 120.400 -0.753 0.000 2.565 181 K HA 0.317 4.637 4.320 0.000 0.000 0.249 181 K C -0.523 175.672 176.600 -0.674 0.000 0.958 181 K CA -0.832 55.159 56.287 -0.493 0.000 0.806 181 K CB 1.829 34.188 32.500 -0.235 0.000 1.194 181 K HN 0.437 nan 8.250 nan 0.000 0.434 182 D N 2.184 122.371 120.400 -0.355 0.000 2.218 182 D HA -0.246 4.394 4.640 0.000 0.000 0.194 182 D C 0.652 176.874 176.300 -0.129 0.000 1.007 182 D CA 2.294 56.203 54.000 -0.150 0.000 0.879 182 D CB -0.083 40.718 40.800 0.002 0.000 0.918 182 D HN 0.871 nan 8.370 nan 0.000 0.449 183 D N -1.322 118.998 120.400 -0.133 0.000 2.336 183 D HA 0.049 4.689 4.640 0.000 0.000 0.228 183 D C 0.841 177.082 176.300 -0.098 0.000 1.120 183 D CA -0.222 53.731 54.000 -0.079 0.000 0.839 183 D CB -0.223 40.548 40.800 -0.048 0.000 0.932 183 D HN 0.095 nan 8.370 nan 0.000 0.509 184 M N 0.206 119.700 119.600 -0.175 0.000 2.095 184 M HA 0.043 4.523 4.480 0.000 0.000 0.254 184 M C 0.627 176.888 176.300 -0.064 0.000 1.249 184 M CA 0.448 55.663 55.300 -0.142 0.000 1.084 184 M CB 0.436 32.913 32.600 -0.205 0.000 1.327 184 M HN -0.062 nan 8.290 nan 0.000 0.416 185 K N -0.094 120.283 120.400 -0.039 0.000 2.477 185 K HA 0.286 4.606 4.320 0.000 0.000 0.255 185 K C 0.228 176.826 176.600 -0.004 0.000 0.952 185 K CA -0.429 55.848 56.287 -0.017 0.000 0.826 185 K CB 1.859 34.355 32.500 -0.006 0.000 1.331 185 K HN 0.501 nan 8.250 nan 0.000 0.437 186 V N 2.490 122.399 119.914 -0.009 0.000 2.250 186 V HA -0.338 3.782 4.120 0.000 0.000 0.253 186 V C 1.256 177.381 176.094 0.052 0.000 1.065 186 V CA 2.665 64.968 62.300 0.006 0.000 1.039 186 V CB -0.424 31.400 31.823 0.003 0.000 0.647 186 V HN 0.768 nan 8.190 nan 0.000 0.446 187 D N -0.491 119.941 120.400 0.054 0.000 2.178 187 D HA -0.143 4.497 4.640 0.000 0.000 0.201 187 D C 1.847 178.182 176.300 0.059 0.000 0.980 187 D CA 1.240 55.282 54.000 0.069 0.000 0.842 187 D CB -0.276 40.555 40.800 0.051 0.000 0.948 187 D HN 0.488 nan 8.370 nan 0.000 0.472 188 D N 0.111 120.533 120.400 0.037 0.000 2.097 188 D HA -0.060 4.580 4.640 0.000 0.000 0.197 188 D C 2.091 178.421 176.300 0.050 0.000 0.984 188 D CA 1.257 55.274 54.000 0.029 0.000 0.826 188 D CB -0.491 40.309 40.800 -0.001 0.000 0.973 188 D HN 0.167 nan 8.370 nan 0.000 0.460 189 A N 0.942 123.797 122.820 0.058 0.000 1.902 189 A HA -0.151 4.169 4.320 0.000 0.000 0.217 189 A C 2.375 180.024 177.584 0.108 0.000 1.181 189 A CA 0.938 53.024 52.037 0.082 0.000 0.623 189 A CB -0.812 18.229 19.000 0.069 0.000 0.818 189 A HN 0.199 nan 8.150 nan 0.000 0.443 190 I N -0.746 119.908 120.570 0.141 0.000 2.194 190 I HA -0.297 3.873 4.170 0.000 0.000 0.246 190 I C 2.608 178.848 176.117 0.206 0.000 1.093 190 I CA 2.020 63.479 61.300 0.264 0.000 1.355 190 I CB -0.344 37.813 38.000 0.261 0.000 1.046 190 I HN 0.545 nan 8.210 nan 0.000 0.413 191 E N 1.108 121.376 120.200 0.113 0.000 2.046 191 E HA -0.197 4.153 4.350 0.000 0.000 0.190 191 E C 2.416 179.060 176.600 0.074 0.000 0.982 191 E CA 0.680 57.123 56.400 0.072 0.000 0.800 191 E CB 0.051 29.778 29.700 0.045 0.000 0.756 191 E HN 0.417 nan 8.360 nan 0.000 0.449 192 L N 0.491 121.761 121.223 0.077 0.000 2.042 192 L HA -0.218 4.122 4.340 0.000 0.000 0.210 192 L C 2.453 179.367 176.870 0.074 0.000 1.076 192 L CA 1.538 56.421 54.840 0.072 0.000 0.749 192 L CB -0.453 41.659 42.059 0.089 0.000 0.893 192 L HN 0.238 nan 8.230 nan 0.000 0.432 193 A N 0.143 123.020 122.820 0.095 0.000 1.851 193 A HA -0.248 4.072 4.320 0.000 0.000 0.216 193 A C 2.141 179.793 177.584 0.113 0.000 1.195 193 A CA 1.877 53.969 52.037 0.090 0.000 0.622 193 A CB -0.912 18.149 19.000 0.101 0.000 0.831 193 A HN 0.483 nan 8.150 nan 0.000 0.444 194 L N -0.727 120.588 121.223 0.154 0.000 2.042 194 L HA -0.224 4.116 4.340 0.000 0.000 0.210 194 L C 2.637 179.541 176.870 0.056 0.000 1.076 194 L CA 1.482 56.384 54.840 0.103 0.000 0.749 194 L CB -0.483 41.601 42.059 0.041 0.000 0.893 194 L HN 0.291 nan 8.230 nan 0.000 0.432 195 K N -0.307 120.122 120.400 0.047 0.000 2.026 195 K HA -0.118 4.202 4.320 0.000 0.000 0.208 195 K C 2.107 178.723 176.600 0.027 0.000 1.048 195 K CA 1.875 58.181 56.287 0.031 0.000 0.929 195 K CB -0.860 31.658 32.500 0.030 0.000 0.713 195 K HN 0.320 nan 8.250 nan 0.000 0.439 196 T N 2.738 117.309 114.554 0.029 0.000 2.652 196 T HA -0.120 4.230 4.350 0.000 0.000 0.267 196 T C 2.128 176.835 174.700 0.010 0.000 1.039 196 T CA 1.190 63.299 62.100 0.015 0.000 1.153 196 T CB -0.329 68.544 68.868 0.008 0.000 0.863 196 T HN 0.097 nan 8.240 nan 0.000 0.428 197 L N 0.745 121.979 121.223 0.019 0.000 2.042 197 L HA -0.125 4.215 4.340 0.000 0.000 0.210 197 L C 2.912 179.790 176.870 0.014 0.000 1.076 197 L CA 1.083 55.933 54.840 0.015 0.000 0.749 197 L CB -0.593 41.486 42.059 0.033 0.000 0.893 197 L HN 0.276 nan 8.230 nan 0.000 0.432 198 S N -0.380 115.332 115.700 0.020 0.000 2.400 198 S HA -0.196 4.274 4.470 0.000 0.000 0.232 198 S C 1.877 176.483 174.600 0.010 0.000 1.025 198 S CA 1.456 59.665 58.200 0.015 0.000 0.993 198 S CB -0.019 63.191 63.200 0.016 0.000 0.808 198 S HN 0.368 nan 8.310 nan 0.000 0.478 199 K N 0.453 120.858 120.400 0.009 0.000 2.356 199 K HA 0.063 4.383 4.320 0.000 0.000 0.195 199 K C 1.117 177.718 176.600 0.002 0.000 1.037 199 K CA 0.734 57.024 56.287 0.005 0.000 1.014 199 K CB 0.282 32.785 32.500 0.006 0.000 0.815 199 K HN 0.536 nan 8.250 nan 0.000 0.507 203 D N 0.659 121.060 120.400 0.001 0.000 2.349 203 D HA 0.196 4.836 4.640 0.000 0.000 0.214 203 D C 1.166 177.466 176.300 0.000 0.000 1.063 203 D CA 0.354 54.356 54.000 0.003 0.000 0.847 203 D CB 0.677 41.481 40.800 0.007 0.000 0.933 203 D HN 0.267 nan 8.370 nan 0.000 0.513 204 S N 0.234 115.933 115.700 -0.001 0.000 2.661 204 S HA 0.229 4.699 4.470 0.000 0.000 0.162 204 S C 0.302 174.901 174.600 -0.002 0.000 0.788 204 S CA -0.148 58.050 58.200 -0.003 0.000 1.003 204 S CB 0.763 63.959 63.200 -0.007 0.000 0.713 204 S HN 0.076 nan 8.310 nan 0.000 0.519 205 L N 2.923 124.153 121.223 0.012 0.000 2.492 205 L HA 0.417 4.757 4.340 0.000 0.000 0.258 205 L C -0.350 176.536 176.870 0.026 0.000 1.028 205 L CA -0.069 54.779 54.840 0.014 0.000 0.900 205 L CB 0.790 42.859 42.059 0.017 0.000 1.191 205 L HN 0.482 nan 8.230 nan 0.000 0.459 206 T N -0.640 113.925 114.554 0.018 0.000 2.881 206 T HA 0.254 4.604 4.350 0.000 0.000 0.278 206 T C 1.147 175.875 174.700 0.046 0.000 0.982 206 T CA 0.180 62.309 62.100 0.049 0.000 0.989 206 T CB 0.655 69.527 68.868 0.006 0.000 1.058 206 T HN 0.470 nan 8.240 nan 0.000 0.529 207 Y N 0.642 120.938 120.300 -0.007 0.000 2.314 207 Y HA -0.001 4.549 4.550 0.000 0.000 0.293 207 Y C 1.942 177.847 175.900 0.008 0.000 1.129 207 Y CA 1.238 59.337 58.100 -0.003 0.000 1.201 207 Y CB -1.068 37.389 38.460 -0.005 0.000 0.999 207 Y HN 0.669 nan 8.280 nan 0.000 0.541 208 D N 1.079 120.878 120.400 -1.002 0.000 2.309 208 D HA -0.198 4.442 4.640 0.000 0.000 0.212 208 D C 1.067 177.201 176.300 -0.276 0.000 0.968 208 D CA 0.899 54.476 54.000 -0.705 0.000 0.882 208 D CB -0.423 39.966 40.800 -0.685 0.000 0.918 208 D HN 0.491 nan 8.370 nan 0.000 0.503 209 R N -0.231 120.159 120.500 -0.183 0.000 2.515 209 R HA 0.426 4.766 4.340 0.000 0.000 0.294 209 R C -0.145 176.135 176.300 -0.035 0.000 1.021 209 R CA -0.139 55.909 56.100 -0.087 0.000 1.081 209 R CB 0.560 30.821 30.300 -0.065 0.000 1.263 209 R HN 0.145 nan 8.270 nan 0.000 0.557 210 L N -0.202 121.012 121.223 -0.015 0.000 2.376 210 L HA 0.481 4.821 4.340 0.000 0.000 0.258 210 L C -0.646 176.263 176.870 0.064 0.000 1.013 210 L CA -0.904 53.962 54.840 0.043 0.000 0.822 210 L CB 2.779 44.890 42.059 0.087 0.000 1.388 210 L HN 0.007 nan 8.230 nan 0.000 0.413 211 E N 1.059 121.306 120.200 0.079 0.000 2.292 211 E HA 0.529 4.879 4.350 0.000 0.000 0.272 211 E C -1.832 174.823 176.600 0.091 0.000 0.881 211 E CA -0.532 55.904 56.400 0.060 0.000 0.754 211 E CB 3.208 32.891 29.700 -0.028 0.000 1.201 211 E HN 0.204 nan 8.360 nan 0.000 0.425 212 F N 1.301 121.150 119.950 -0.169 0.000 2.576 212 F HA 0.716 5.243 4.527 0.000 0.000 0.313 212 F C -1.020 174.493 175.800 -0.478 0.000 1.078 212 F CA -0.386 57.369 58.000 -0.407 0.000 0.921 212 F CB 2.058 40.663 39.000 -0.657 0.000 1.232 212 F HN 0.555 nan 8.300 nan 0.000 0.459 213 A N 1.695 124.114 122.820 -0.668 0.000 2.566 213 A HA 0.741 5.061 4.320 0.000 0.000 0.297 213 A C -1.219 176.164 177.584 -0.335 0.000 1.059 213 A CA -0.440 51.395 52.037 -0.337 0.000 0.691 213 A CB 1.491 20.382 19.000 -0.182 0.000 1.282 213 A HN 0.806 nan 8.150 nan 0.000 0.401 214 T N -0.870 113.650 114.554 -0.057 0.000 2.893 214 T HA 0.726 5.076 4.350 0.000 0.000 0.293 214 T C -0.810 173.893 174.700 0.004 0.000 1.027 214 T CA -0.349 61.747 62.100 -0.007 0.000 0.988 214 T CB 1.069 70.034 68.868 0.162 0.000 1.043 214 T HN 0.505 nan 8.240 nan 0.000 0.461 215 I N 2.760 123.333 120.570 0.006 0.000 2.405 215 I HA 0.454 4.624 4.170 0.000 0.000 0.280 215 I C 0.694 176.872 176.117 0.101 0.000 1.027 215 I CA -0.589 60.749 61.300 0.064 0.000 1.161 215 I CB 0.894 38.980 38.000 0.143 0.000 1.300 215 I HN 0.532 nan 8.210 nan 0.000 0.463 216 R N 2.993 123.567 120.500 0.122 0.000 3.310 216 R HA 0.761 5.102 4.340 0.000 0.000 0.214 216 R C 0.696 177.109 176.300 0.188 0.000 1.680 216 R CA -0.283 55.900 56.100 0.139 0.000 0.927 216 R CB 0.751 31.123 30.300 0.120 0.000 2.186 216 R HN 0.542 nan 8.270 nan 0.000 0.538 217 A N -0.170 122.666 122.820 0.026 0.000 1.975 217 A HA 0.093 4.413 4.320 0.000 0.000 0.197 217 A C 1.045 178.632 177.584 0.005 0.000 1.537 217 A CA 0.194 52.242 52.037 0.019 0.000 0.972 217 A CB -0.178 18.834 19.000 0.021 0.000 1.019 217 A HN 0.696 nan 8.150 nan 0.000 0.488 218 N N 0.467 119.165 118.700 -0.004 0.000 2.416 218 N HA 0.070 4.810 4.740 0.000 0.000 0.215 218 N C 0.605 176.101 175.510 -0.023 0.000 1.208 218 N CA 0.649 53.690 53.050 -0.014 0.000 0.834 218 N CB -0.089 38.386 38.487 -0.020 0.000 1.072 218 N HN 0.574 nan 8.380 nan 0.000 0.472 219 E N -0.182 120.007 120.200 -0.018 0.000 3.213 219 E HA -0.362 3.988 4.350 0.000 0.000 0.374 219 E C -1.055 175.524 176.600 -0.035 0.000 1.500 219 E CA 1.657 58.044 56.400 -0.020 0.000 1.497 219 E CB -0.627 29.079 29.700 0.010 0.000 1.692 219 E HN 0.361 nan 8.360 nan 0.000 0.494 220 Y N 0.479 120.788 120.300 0.015 0.000 2.380 220 Y HA 0.257 4.807 4.550 0.000 0.000 0.320 220 Y C -1.501 174.443 175.900 0.073 0.000 1.272 220 Y CA -0.714 57.410 58.100 0.042 0.000 1.165 220 Y CB 0.894 39.375 38.460 0.035 0.000 1.319 220 Y HN 0.367 nan 8.280 nan 0.000 0.443 221 Q N 5.678 125.227 119.800 -0.418 0.000 2.271 221 Q HA 0.406 4.746 4.340 0.000 0.000 0.258 221 Q C -1.323 174.221 176.000 -0.760 0.000 0.936 221 Q CA -0.965 54.608 55.803 -0.384 0.000 0.909 221 Q CB 2.313 30.957 28.738 -0.156 0.000 1.253 221 Q HN 0.457 nan 8.270 nan 0.000 0.440 222 K N 3.764 123.917 120.400 -0.412 0.000 2.579 222 K HA 0.392 4.712 4.320 0.000 0.000 0.250 222 K C -1.243 175.434 176.600 0.128 0.000 0.952 222 K CA -0.393 55.752 56.287 -0.237 0.000 0.857 222 K CB 0.871 33.317 32.500 -0.089 0.000 1.123 222 K HN 0.606 nan 8.250 nan 0.000 0.433 223 I N 6.042 126.676 120.570 0.108 0.000 2.287 223 I HA 0.199 4.369 4.170 0.000 0.000 0.290 223 I C -0.021 176.289 176.117 0.321 0.000 1.069 223 I CA -0.682 60.722 61.300 0.174 0.000 1.237 223 I CB 0.281 38.315 38.000 0.056 0.000 1.418 223 I HN 0.489 nan 8.210 nan 0.000 0.481 224 F N 5.713 125.704 119.950 0.069 0.000 2.629 224 F HA 0.012 4.539 4.527 0.000 0.000 0.377 224 F C 1.097 176.938 175.800 0.069 0.000 1.101 224 F CA -0.210 57.843 58.000 0.089 0.000 1.301 224 F CB 0.406 39.496 39.000 0.149 0.000 1.062 224 F HN 0.406 nan 8.300 nan 0.000 0.583 225 K N 4.600 125.115 120.400 0.191 0.000 2.087 225 K HA 0.192 4.512 4.320 0.000 0.000 0.255 225 K C -1.813 174.873 176.600 0.143 0.000 0.988 225 K CA -1.573 54.789 56.287 0.126 0.000 0.915 225 K CB 0.691 33.229 32.500 0.063 0.000 1.043 225 K HN 0.189 nan 8.250 nan 0.000 0.457 226 P HA -0.317 nan 4.420 nan 0.000 0.218 226 P C 1.327 178.697 177.300 0.117 0.000 1.165 226 P CA 1.545 64.780 63.100 0.225 0.000 0.922 226 P CB 0.207 32.050 31.700 0.238 0.000 0.794 227 Q N 0.140 119.948 119.800 0.013 0.000 2.112 227 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 227 Q C 1.972 177.924 176.000 -0.079 0.000 0.987 227 Q CA 1.990 57.737 55.803 -0.092 0.000 0.858 227 Q CB -0.914 27.783 28.738 -0.068 0.000 0.905 227 Q HN 0.369 nan 8.270 nan 0.000 0.420 228 E N -0.522 119.662 120.200 -0.027 0.000 2.110 228 E HA -0.156 4.194 4.350 0.000 0.000 0.193 228 E C 2.010 178.638 176.600 0.045 0.000 0.988 228 E CA 1.280 57.651 56.400 -0.048 0.000 0.804 228 E CB -0.182 29.438 29.700 -0.134 0.000 0.745 228 E HN 0.468 nan 8.360 nan 0.000 0.458 229 I N 1.112 121.758 120.570 0.127 0.000 2.353 229 I HA -0.210 3.960 4.170 0.000 0.000 0.248 229 I C 2.586 178.712 176.117 0.015 0.000 1.119 229 I CA 0.863 62.230 61.300 0.110 0.000 1.417 229 I CB -0.174 37.933 38.000 0.179 0.000 1.078 229 I HN 0.001 nan 8.210 nan 0.000 0.421 230 K N 1.012 121.377 120.400 -0.058 0.000 2.097 230 K HA -0.202 4.118 4.320 0.000 0.000 0.206 230 K C 1.502 178.020 176.600 -0.137 0.000 1.049 230 K CA 1.661 57.824 56.287 -0.207 0.000 0.933 230 K CB 0.057 32.189 32.500 -0.614 0.000 0.717 230 K HN 0.228 nan 8.250 nan 0.000 0.442 231 D N 0.980 121.313 120.400 -0.112 0.000 2.077 231 D HA -0.179 4.461 4.640 0.000 0.000 0.197 231 D C 1.805 178.064 176.300 -0.067 0.000 0.983 231 D CA 0.985 54.933 54.000 -0.087 0.000 0.841 231 D CB -0.460 40.291 40.800 -0.081 0.000 0.992 231 D HN 0.180 nan 8.370 nan 0.000 0.450 232 I N 0.531 121.066 120.570 -0.059 0.000 2.597 232 I HA -0.239 3.931 4.170 0.000 0.000 0.262 232 I C 1.826 177.886 176.117 -0.094 0.000 1.194 232 I CA 0.788 62.048 61.300 -0.066 0.000 1.437 232 I CB 0.016 37.976 38.000 -0.067 0.000 1.096 232 I HN -0.059 nan 8.210 nan 0.000 0.451 233 L N -0.989 120.183 121.223 -0.085 0.000 2.127 233 L HA -0.026 4.314 4.340 0.000 0.000 0.203 233 L C 2.359 179.205 176.870 -0.039 0.000 1.080 233 L CA 1.362 56.164 54.840 -0.063 0.000 0.768 233 L CB -0.479 41.564 42.059 -0.026 0.000 0.924 233 L HN 0.096 nan 8.230 nan 0.000 0.444 234 V N -0.307 119.582 119.914 -0.042 0.000 2.307 234 V HA -0.226 3.894 4.120 0.000 0.000 0.245 234 V C 2.601 178.679 176.094 -0.028 0.000 1.045 234 V CA 1.342 63.622 62.300 -0.033 0.000 1.024 234 V CB -0.706 31.093 31.823 -0.041 0.000 0.651 234 V HN 0.355 nan 8.190 nan 0.000 0.449 235 K N 1.160 121.541 120.400 -0.032 0.000 2.020 235 K HA -0.198 4.122 4.320 0.000 0.000 0.212 235 K C 2.145 178.735 176.600 -0.017 0.000 1.050 235 K CA 2.218 58.491 56.287 -0.023 0.000 0.929 235 K CB -1.775 30.710 32.500 -0.023 0.000 0.714 235 K HN 0.694 nan 8.250 nan 0.000 0.443 236 T N -1.799 112.743 114.554 -0.021 0.000 3.155 236 T HA 0.109 4.459 4.350 0.000 0.000 0.264 236 T C 1.172 175.868 174.700 -0.008 0.000 1.160 236 T CA 0.834 62.926 62.100 -0.013 0.000 1.075 236 T CB -0.501 68.357 68.868 -0.018 0.000 0.921 236 T HN 0.458 nan 8.240 nan 0.000 0.533 237 G N 0.956 109.750 108.800 -0.011 0.000 2.203 237 G HA2 -0.153 3.807 3.960 0.000 0.000 0.231 237 G HA3 -0.153 3.807 3.960 0.000 0.000 0.231 237 G C 0.329 175.227 174.900 -0.004 0.000 1.058 237 G CA 0.018 45.114 45.100 -0.006 0.000 0.781 237 G HN 0.484 nan 8.290 nan 0.000 0.496 238 I N 0.131 120.697 120.570 -0.006 0.000 4.288 238 I HA 0.188 4.358 4.170 0.000 0.000 0.331 238 I C 1.543 177.662 176.117 0.003 0.000 1.322 238 I CA 0.858 62.159 61.300 0.000 0.000 1.149 238 I CB -1.135 36.865 38.000 0.000 0.000 1.112 238 I HN 0.324 nan 8.210 nan 0.000 0.403 239 T N 0.000 114.552 114.554 -0.003 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 239 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658