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 2qx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.405 177.584 -0.298 0.000 1.274 1 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 1 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 2 G N 1.275 109.949 108.800 -0.211 0.000 2.267 2 G HA2 -0.260 3.708 3.960 0.013 0.000 0.257 2 G HA3 -0.260 3.708 3.960 0.013 0.000 0.257 2 G C 0.406 175.190 174.900 -0.193 0.000 0.998 2 G CA 0.776 45.777 45.100 -0.166 0.000 0.620 2 G HN 0.855 nan 8.290 nan 0.000 0.529 3 K N 0.848 121.045 120.400 -0.338 0.000 2.319 3 K HA 0.422 4.749 4.320 0.013 0.000 0.265 3 K C 0.386 176.918 176.600 -0.113 0.000 1.000 3 K CA 0.226 56.297 56.287 -0.359 0.000 0.943 3 K CB 0.728 32.629 32.500 -0.997 0.000 0.950 3 K HN 0.388 nan 8.250 nan 0.000 0.485 4 K N 0.942 121.344 120.400 0.003 0.000 2.244 4 K HA 0.381 4.708 4.320 0.013 0.000 0.260 4 K C -0.929 175.768 176.600 0.161 0.000 0.951 4 K CA -0.655 55.675 56.287 0.073 0.000 0.826 4 K CB 1.694 34.230 32.500 0.060 0.000 1.108 4 K HN 0.166 nan 8.250 nan 0.000 0.433 5 V N 4.399 124.401 119.914 0.147 0.000 2.448 5 V HA 0.361 4.489 4.120 0.013 0.000 0.295 5 V C -0.994 175.136 176.094 0.061 0.000 1.025 5 V CA -0.999 61.384 62.300 0.138 0.000 0.859 5 V CB 1.486 33.393 31.823 0.140 0.000 0.988 5 V HN 0.537 nan 8.190 nan 0.000 0.431 6 L N 6.959 128.200 121.223 0.030 0.000 2.313 6 L HA 0.683 5.030 4.340 0.013 0.000 0.283 6 L C -0.681 176.109 176.870 -0.134 0.000 1.013 6 L CA 0.140 54.967 54.840 -0.022 0.000 0.816 6 L CB 1.157 43.229 42.059 0.021 0.000 1.236 6 L HN 0.559 nan 8.230 nan 0.000 0.419 7 I N 6.047 126.537 120.570 -0.133 0.000 2.382 7 I HA 0.348 4.525 4.170 0.013 0.000 0.286 7 I C -0.719 175.260 176.117 -0.229 0.000 1.002 7 I CA -0.921 60.269 61.300 -0.183 0.000 1.135 7 I CB 1.826 39.775 38.000 -0.086 0.000 1.288 7 I HN 0.264 nan 8.210 nan 0.000 0.448 8 V N 6.940 126.597 119.914 -0.428 0.000 2.348 8 V HA 0.177 4.305 4.120 0.013 0.000 0.270 8 V C -0.600 175.381 176.094 -0.187 0.000 1.037 8 V CA -0.582 61.423 62.300 -0.492 0.000 0.872 8 V CB 0.605 31.830 31.823 -0.996 0.000 1.002 8 V HN 0.482 nan 8.190 nan 0.000 0.464 9 Y N 4.410 124.582 120.300 -0.214 0.000 2.341 9 Y HA 0.691 5.249 4.550 0.013 0.000 0.337 9 Y C 0.171 176.045 175.900 -0.043 0.000 1.014 9 Y CA -1.064 56.992 58.100 -0.072 0.000 1.111 9 Y CB 1.662 40.108 38.460 -0.024 0.000 1.194 9 Y HN 0.607 nan 8.280 nan 0.000 0.462 10 A N 6.556 129.156 122.820 -0.366 0.000 3.105 10 A HA 0.383 4.711 4.320 0.013 0.000 0.336 10 A C -1.501 175.988 177.584 -0.158 0.000 1.042 10 A CA -0.321 51.528 52.037 -0.314 0.000 0.851 10 A CB -0.306 18.548 19.000 -0.244 0.000 1.068 10 A HN 0.816 nan 8.150 nan 0.000 0.477 11 H N 0.453 119.276 119.070 -0.413 0.000 2.865 11 H HA 0.300 4.864 4.556 0.013 0.000 0.362 11 H C 0.058 175.215 175.328 -0.286 0.000 1.114 11 H CA -0.260 55.611 56.048 -0.295 0.000 1.208 11 H CB 1.934 31.485 29.762 -0.351 0.000 1.727 11 H HN 0.462 nan 8.280 nan 0.000 0.534 12 Q N 1.553 121.052 119.800 -0.503 0.000 2.245 12 Q HA -0.019 4.329 4.340 0.013 0.000 0.201 12 Q C 0.008 176.035 176.000 0.045 0.000 0.955 12 Q CA 0.832 56.372 55.803 -0.437 0.000 0.870 12 Q CB 0.482 28.835 28.738 -0.641 0.000 0.945 12 Q HN 0.373 nan 8.270 nan 0.000 0.461 13 E N 0.275 120.663 120.200 0.313 0.000 2.129 13 E HA 0.192 4.549 4.350 0.013 0.000 0.268 13 E C -2.192 174.462 176.600 0.090 0.000 0.900 13 E CA -2.682 53.814 56.400 0.160 0.000 0.755 13 E CB 1.279 31.059 29.700 0.133 0.000 1.117 13 E HN -0.185 nan 8.360 nan 0.000 0.410 14 P HA -0.118 nan 4.420 nan 0.000 0.218 14 P C 0.209 177.514 177.300 0.009 0.000 1.148 14 P CA 1.296 64.443 63.100 0.077 0.000 0.822 14 P CB 0.286 32.025 31.700 0.066 0.000 0.784 15 K N -0.240 120.164 120.400 0.006 0.000 2.366 15 K HA 0.024 4.352 4.320 0.013 0.000 0.198 15 K C 1.228 177.817 176.600 -0.018 0.000 1.044 15 K CA 0.232 56.518 56.287 -0.002 0.000 0.973 15 K CB -0.318 32.190 32.500 0.014 0.000 0.767 15 K HN 0.233 nan 8.250 nan 0.000 0.475 16 S N -0.071 115.584 115.700 -0.076 0.000 2.592 16 S HA -0.096 4.382 4.470 0.013 0.000 0.256 16 S C 0.982 175.548 174.600 -0.058 0.000 1.369 16 S CA -0.429 57.694 58.200 -0.129 0.000 0.984 16 S CB 0.214 63.074 63.200 -0.567 0.000 0.919 16 S HN 0.211 nan 8.310 nan 0.000 0.576 17 F N 1.691 121.554 119.950 -0.144 0.000 2.206 17 F HA 0.039 4.573 4.527 0.012 0.000 0.298 17 F C 2.029 177.778 175.800 -0.085 0.000 1.090 17 F CA 1.681 59.631 58.000 -0.084 0.000 1.323 17 F CB -1.051 37.917 39.000 -0.053 0.000 1.028 17 F HN 0.688 nan 8.300 nan 0.000 0.492 18 N N -0.167 118.466 118.700 -0.110 0.000 2.166 18 N HA -0.119 4.628 4.740 0.013 0.000 0.186 18 N C 2.112 177.616 175.510 -0.011 0.000 1.019 18 N CA 1.304 54.315 53.050 -0.066 0.000 0.856 18 N CB -0.697 37.860 38.487 0.117 0.000 0.993 18 N HN 0.399 nan 8.380 nan 0.000 0.426 19 G N -0.608 108.158 108.800 -0.058 0.000 2.442 19 G HA2 -0.224 3.743 3.960 0.013 0.000 0.219 19 G HA3 -0.224 3.743 3.960 0.013 0.000 0.219 19 G C 1.578 176.385 174.900 -0.155 0.000 1.141 19 G CA 0.926 45.991 45.100 -0.059 0.000 0.763 19 G HN 0.245 nan 8.290 nan 0.000 0.554 20 S N 0.248 115.830 115.700 -0.197 0.000 2.395 20 S HA 0.085 4.563 4.470 0.013 0.000 0.225 20 S C 2.261 176.743 174.600 -0.196 0.000 1.027 20 S CA 0.428 58.509 58.200 -0.200 0.000 0.965 20 S CB -0.149 62.919 63.200 -0.220 0.000 0.812 20 S HN 0.304 nan 8.310 nan 0.000 0.482 21 L N 1.361 122.407 121.223 -0.295 0.000 2.141 21 L HA -0.069 4.279 4.340 0.013 0.000 0.209 21 L C 2.690 179.634 176.870 0.123 0.000 1.094 21 L CA 1.027 55.810 54.840 -0.095 0.000 0.763 21 L CB -0.416 41.411 42.059 -0.387 0.000 0.908 21 L HN 0.218 nan 8.230 nan 0.000 0.437 22 K N 0.562 120.938 120.400 -0.040 0.000 2.007 22 K HA -0.137 4.191 4.320 0.013 0.000 0.206 22 K C 1.799 178.324 176.600 -0.125 0.000 1.047 22 K CA 1.309 57.535 56.287 -0.101 0.000 0.937 22 K CB -0.147 32.095 32.500 -0.430 0.000 0.718 22 K HN 0.290 nan 8.250 nan 0.000 0.438 23 N N 1.073 119.680 118.700 -0.155 0.000 2.104 23 N HA -0.154 4.594 4.740 0.013 0.000 0.190 23 N C 2.022 177.476 175.510 -0.093 0.000 1.024 23 N CA 1.130 54.105 53.050 -0.126 0.000 0.853 23 N CB -0.532 37.887 38.487 -0.112 0.000 1.008 23 N HN -0.021 nan 8.380 nan 0.000 0.424 24 V N 1.962 121.834 119.914 -0.070 0.000 2.252 24 V HA -0.289 3.838 4.120 0.013 0.000 0.249 24 V C 2.495 178.496 176.094 -0.155 0.000 1.056 24 V CA 2.078 64.328 62.300 -0.083 0.000 1.022 24 V CB -1.022 30.787 31.823 -0.023 0.000 0.641 24 V HN 0.337 nan 8.190 nan 0.000 0.445 25 A N -0.615 122.116 122.820 -0.150 0.000 1.917 25 A HA -0.207 4.121 4.320 0.013 0.000 0.219 25 A C 2.374 179.859 177.584 -0.165 0.000 1.182 25 A CA 2.381 54.272 52.037 -0.243 0.000 0.633 25 A CB -0.792 18.177 19.000 -0.052 0.000 0.819 25 A HN 0.363 nan 8.150 nan 0.000 0.448 26 V N 0.490 120.337 119.914 -0.112 0.000 2.295 26 V HA -0.248 3.880 4.120 0.013 0.000 0.246 26 V C 2.250 178.295 176.094 -0.081 0.000 1.049 26 V CA 2.307 64.552 62.300 -0.090 0.000 1.024 26 V CB -0.798 30.970 31.823 -0.092 0.000 0.648 26 V HN 0.517 nan 8.190 nan 0.000 0.447 27 D N -0.434 119.914 120.400 -0.087 0.000 2.097 27 D HA -0.182 4.466 4.640 0.013 0.000 0.195 27 D C 2.202 178.458 176.300 -0.074 0.000 0.989 27 D CA 1.599 55.556 54.000 -0.072 0.000 0.827 27 D CB -0.111 40.648 40.800 -0.068 0.000 0.966 27 D HN 0.460 nan 8.370 nan 0.000 0.456 28 E N 0.969 121.105 120.200 -0.106 0.000 2.031 28 E HA -0.102 4.256 4.350 0.013 0.000 0.193 28 E C 2.353 178.910 176.600 -0.072 0.000 0.994 28 E CA 0.809 57.145 56.400 -0.108 0.000 0.800 28 E CB -0.554 29.037 29.700 -0.180 0.000 0.752 28 E HN 0.225 nan 8.360 nan 0.000 0.447 29 L N 0.136 121.313 121.223 -0.077 0.000 2.042 29 L HA -0.192 4.155 4.340 0.013 0.000 0.210 29 L C 2.698 179.580 176.870 0.020 0.000 1.076 29 L CA 1.438 56.280 54.840 0.003 0.000 0.749 29 L CB -0.693 41.370 42.059 0.005 0.000 0.893 29 L HN 0.174 nan 8.230 nan 0.000 0.432 30 S N 0.021 115.714 115.700 -0.012 0.000 2.343 30 S HA -0.255 4.222 4.470 0.013 0.000 0.219 30 S C 2.193 176.787 174.600 -0.011 0.000 1.033 30 S CA 1.459 59.653 58.200 -0.010 0.000 1.014 30 S CB -0.242 62.945 63.200 -0.022 0.000 0.915 30 S HN 0.323 nan 8.310 nan 0.000 0.435 31 R N 0.437 120.924 120.500 -0.021 0.000 2.185 31 R HA -0.147 4.200 4.340 0.013 0.000 0.247 31 R C 2.149 178.443 176.300 -0.010 0.000 1.159 31 R CA 1.903 57.992 56.100 -0.019 0.000 0.988 31 R CB -0.255 30.028 30.300 -0.029 0.000 0.871 31 R HN 0.580 nan 8.270 nan 0.000 0.458 32 Q N -1.636 118.166 119.800 0.003 0.000 2.432 32 Q HA 0.081 4.428 4.340 0.013 0.000 0.205 32 Q C 0.840 176.841 176.000 0.002 0.000 0.945 32 Q CA 0.597 56.411 55.803 0.018 0.000 0.924 32 Q CB 0.836 29.615 28.738 0.067 0.000 1.016 32 Q HN 0.657 nan 8.270 nan 0.000 0.503 33 G N 0.071 108.869 108.800 -0.004 0.000 2.163 33 G HA2 -0.228 3.740 3.960 0.013 0.000 0.213 33 G HA3 -0.228 3.740 3.960 0.013 0.000 0.213 33 G C 0.085 174.969 174.900 -0.027 0.000 0.991 33 G CA -0.333 44.755 45.100 -0.021 0.000 0.653 33 G HN 0.334 nan 8.290 nan 0.000 0.518 34 C N 1.451 120.752 119.300 0.001 0.000 2.539 34 C HA 0.652 5.120 4.460 0.013 0.000 0.392 34 C C 1.259 176.258 174.990 0.015 0.000 1.269 34 C CA 0.156 59.180 59.018 0.010 0.000 2.250 34 C CB 0.758 28.568 27.740 0.116 0.000 2.584 34 C HN 0.500 nan 8.230 nan 0.000 0.589 35 T N 2.665 117.225 114.554 0.010 0.000 2.832 35 T HA 0.411 4.769 4.350 0.013 0.000 0.296 35 T C -0.215 174.507 174.700 0.037 0.000 0.968 35 T CA -0.037 62.072 62.100 0.016 0.000 1.107 35 T CB 0.476 69.351 68.868 0.011 0.000 0.916 35 T HN 0.473 nan 8.240 nan 0.000 0.517 36 V N 3.922 123.851 119.914 0.025 0.000 2.540 36 V HA 0.552 4.679 4.120 0.013 0.000 0.302 36 V C 0.139 176.242 176.094 0.015 0.000 1.035 36 V CA -0.746 61.568 62.300 0.023 0.000 0.873 36 V CB 2.278 34.104 31.823 0.005 0.000 0.992 36 V HN 0.937 nan 8.190 nan 0.000 0.428 37 T N 3.640 118.205 114.554 0.017 0.000 2.893 37 T HA 0.731 5.089 4.350 0.013 0.000 0.291 37 T C -0.832 173.867 174.700 -0.001 0.000 1.028 37 T CA -0.480 61.631 62.100 0.018 0.000 0.995 37 T CB 2.015 70.907 68.868 0.041 0.000 1.051 37 T HN 0.367 nan 8.240 nan 0.000 0.470 38 V N 2.080 121.994 119.914 -0.000 0.000 2.638 38 V HA 0.510 4.637 4.120 0.013 0.000 0.306 38 V C -0.426 175.675 176.094 0.013 0.000 1.052 38 V CA -0.832 61.459 62.300 -0.015 0.000 0.885 38 V CB 2.318 34.118 31.823 -0.038 0.000 0.999 38 V HN 0.958 nan 8.190 nan 0.000 0.424 39 S N 2.508 118.205 115.700 -0.005 0.000 2.505 39 S HA 0.221 4.699 4.470 0.013 0.000 0.280 39 S C -0.338 174.280 174.600 0.031 0.000 1.197 39 S CA -0.445 57.760 58.200 0.008 0.000 1.138 39 S CB 0.407 63.577 63.200 -0.050 0.000 1.010 39 S HN 0.894 nan 8.310 nan 0.000 0.480 40 D N 3.721 124.195 120.400 0.122 0.000 2.517 40 D HA 0.199 4.846 4.640 0.013 0.000 0.220 40 D C 1.258 177.637 176.300 0.131 0.000 1.158 40 D CA -0.346 53.805 54.000 0.251 0.000 0.992 40 D CB -0.138 40.853 40.800 0.318 0.000 1.058 40 D HN 0.378 nan 8.370 nan 0.000 0.516 41 L N 2.225 123.436 121.223 -0.021 0.000 2.054 41 L HA -0.331 4.016 4.340 0.013 0.000 0.220 41 L C 1.550 178.400 176.870 -0.033 0.000 1.081 41 L CA 1.437 56.218 54.840 -0.099 0.000 0.780 41 L CB -0.726 41.133 42.059 -0.333 0.000 0.893 41 L HN 0.471 nan 8.230 nan 0.000 0.438 42 Y N -0.313 120.018 120.300 0.051 0.000 2.181 42 Y HA -0.219 4.339 4.550 0.013 0.000 0.288 42 Y C 2.613 178.573 175.900 0.099 0.000 1.146 42 Y CA 1.264 59.404 58.100 0.067 0.000 1.164 42 Y CB -0.696 37.780 38.460 0.025 0.000 0.982 42 Y HN 0.147 nan 8.280 nan 0.000 0.515 43 A N -0.690 122.284 122.820 0.258 0.000 2.066 43 A HA -0.131 4.197 4.320 0.013 0.000 0.218 43 A C 2.087 179.767 177.584 0.161 0.000 1.157 43 A CA 1.372 53.524 52.037 0.193 0.000 0.670 43 A CB -0.692 18.414 19.000 0.177 0.000 0.804 43 A HN 0.469 nan 8.150 nan 0.000 0.453 44 M N -0.980 118.721 119.600 0.169 0.000 2.506 44 M HA 0.031 4.519 4.480 0.013 0.000 0.260 44 M C 0.009 176.412 176.300 0.172 0.000 1.104 44 M CA 0.261 55.665 55.300 0.174 0.000 1.112 44 M CB -0.017 32.716 32.600 0.223 0.000 1.401 44 M HN 0.397 nan 8.290 nan 0.000 0.473 45 N N 0.434 119.237 118.700 0.173 0.000 2.754 45 N HA -0.196 4.552 4.740 0.013 0.000 0.248 45 N C -0.559 175.038 175.510 0.145 0.000 1.093 45 N CA 0.458 53.595 53.050 0.146 0.000 0.699 45 N CB -1.797 36.755 38.487 0.109 0.000 1.016 45 N HN 0.313 nan 8.380 nan 0.000 0.552 46 F N 1.997 121.966 119.950 0.031 0.000 2.604 46 F HA -0.013 4.521 4.527 0.012 0.000 0.393 46 F C 1.209 177.028 175.800 0.032 0.000 1.043 46 F CA 0.077 58.103 58.000 0.043 0.000 1.227 46 F CB 0.513 39.550 39.000 0.062 0.000 1.016 46 F HN 0.073 nan 8.300 nan 0.000 0.556 47 E N 8.860 128.700 120.200 -0.601 0.000 2.299 47 E HA 0.172 4.530 4.350 0.013 0.000 0.272 47 E C -2.172 174.176 176.600 -0.419 0.000 1.043 47 E CA -1.864 54.290 56.400 -0.411 0.000 0.895 47 E CB 0.878 30.354 29.700 -0.373 0.000 1.011 47 E HN 0.317 nan 8.360 nan 0.000 0.432 48 P HA 0.095 nan 4.420 nan 0.000 0.259 48 P C -0.490 176.813 177.300 0.004 0.000 1.233 48 P CA 0.079 63.221 63.100 0.069 0.000 0.827 48 P CB 0.526 32.301 31.700 0.126 0.000 1.154 49 R N 0.878 121.349 120.500 -0.047 0.000 2.340 49 R HA 0.520 4.868 4.340 0.013 0.000 0.300 49 R C 0.287 176.522 176.300 -0.109 0.000 1.069 49 R CA -0.427 55.633 56.100 -0.066 0.000 0.984 49 R CB 0.586 30.856 30.300 -0.051 0.000 1.003 49 R HN -0.038 nan 8.270 nan 0.000 0.459 50 A N 2.974 125.665 122.820 -0.216 0.000 2.539 50 A HA 0.221 4.549 4.320 0.013 0.000 0.306 50 A C 0.340 177.768 177.584 -0.261 0.000 1.392 50 A CA -0.219 51.513 52.037 -0.507 0.000 1.060 50 A CB -0.249 18.129 19.000 -1.035 0.000 1.134 50 A HN 0.790 nan 8.150 nan 0.000 0.542 51 T N -1.252 113.338 114.554 0.061 0.000 2.888 51 T HA 0.442 4.800 4.350 0.013 0.000 0.288 51 T C 0.608 175.454 174.700 0.244 0.000 1.063 51 T CA -0.009 62.176 62.100 0.143 0.000 1.010 51 T CB 1.392 70.267 68.868 0.012 0.000 1.214 51 T HN 0.472 nan 8.240 nan 0.000 0.533 52 D N -0.002 120.345 120.400 -0.088 0.000 2.351 52 D HA -0.098 4.550 4.640 0.013 0.000 0.216 52 D C 1.181 177.431 176.300 -0.085 0.000 0.968 52 D CA 0.491 54.311 54.000 -0.301 0.000 0.899 52 D CB -0.057 40.259 40.800 -0.807 0.000 0.907 52 D HN 0.343 nan 8.370 nan 0.000 0.514 53 K N 0.545 120.925 120.400 -0.034 0.000 2.439 53 K HA -0.035 4.292 4.320 0.013 0.000 0.197 53 K C 1.015 177.625 176.600 0.016 0.000 1.041 53 K CA 0.347 56.621 56.287 -0.021 0.000 0.970 53 K CB -0.080 32.403 32.500 -0.028 0.000 0.773 53 K HN 0.203 nan 8.250 nan 0.000 0.479 54 D N 0.293 120.742 120.400 0.081 0.000 2.312 54 D HA -0.031 4.617 4.640 0.013 0.000 0.211 54 D C -0.072 176.252 176.300 0.040 0.000 0.964 54 D CA 0.548 54.601 54.000 0.088 0.000 0.877 54 D CB 0.163 41.094 40.800 0.218 0.000 0.924 54 D HN 0.095 nan 8.370 nan 0.000 0.515 55 I N 0.857 121.450 120.570 0.038 0.000 2.371 55 I HA 0.040 4.218 4.170 0.013 0.000 0.282 55 I C 1.695 177.814 176.117 0.003 0.000 1.031 55 I CA -0.229 61.082 61.300 0.018 0.000 1.180 55 I CB 1.463 39.490 38.000 0.045 0.000 1.336 55 I HN -0.198 nan 8.210 nan 0.000 0.467 56 T N 1.834 116.384 114.554 -0.006 0.000 2.746 56 T HA -0.007 4.351 4.350 0.013 0.000 0.267 56 T C 1.275 175.966 174.700 -0.014 0.000 1.039 56 T CA 0.746 62.838 62.100 -0.014 0.000 1.142 56 T CB -0.606 68.253 68.868 -0.016 0.000 0.866 56 T HN 0.546 nan 8.240 nan 0.000 0.444 57 G N 0.963 109.755 108.800 -0.012 0.000 2.518 57 G HA2 0.366 4.334 3.960 0.013 0.000 0.284 57 G HA3 0.366 4.334 3.960 0.013 0.000 0.284 57 G C -0.300 174.596 174.900 -0.007 0.000 1.362 57 G CA -0.257 44.836 45.100 -0.012 0.000 1.065 57 G HN 0.421 nan 8.290 nan 0.000 0.561 58 T N 0.637 115.188 114.554 -0.005 0.000 2.856 58 T HA 0.383 4.740 4.350 0.013 0.000 0.292 58 T C 0.540 175.248 174.700 0.013 0.000 0.980 58 T CA -0.179 61.921 62.100 0.000 0.000 1.091 58 T CB 0.719 69.585 68.868 -0.003 0.000 0.936 58 T HN 0.261 nan 8.240 nan 0.000 0.503 59 L N 2.776 124.017 121.223 0.030 0.000 2.397 59 L HA 0.178 4.525 4.340 0.013 0.000 0.271 59 L C 2.001 178.896 176.870 0.042 0.000 1.148 59 L CA -0.484 54.393 54.840 0.061 0.000 0.825 59 L CB 0.798 42.928 42.059 0.118 0.000 1.117 59 L HN 0.839 nan 8.230 nan 0.000 0.456 60 S N 1.366 117.086 115.700 0.033 0.000 2.382 60 S HA -0.147 4.330 4.470 0.013 0.000 0.228 60 S C 0.829 175.444 174.600 0.025 0.000 1.027 60 S CA 0.977 59.185 58.200 0.015 0.000 0.991 60 S CB -0.217 62.981 63.200 -0.004 0.000 0.823 60 S HN 0.771 nan 8.310 nan 0.000 0.469 61 N N 1.680 120.407 118.700 0.045 0.000 2.690 61 N HA 0.367 5.114 4.740 0.013 0.000 0.255 61 N C -2.294 173.272 175.510 0.093 0.000 1.195 61 N CA -2.019 51.062 53.050 0.051 0.000 0.790 61 N CB 1.649 40.157 38.487 0.034 0.000 1.216 61 N HN 0.029 nan 8.380 nan 0.000 0.528 62 P HA -0.014 nan 4.420 nan 0.000 0.233 62 P C 0.633 177.985 177.300 0.087 0.000 1.167 62 P CA 0.552 63.709 63.100 0.096 0.000 0.770 62 P CB 0.733 32.463 31.700 0.049 0.000 0.837 63 E N 0.277 120.518 120.200 0.068 0.000 2.051 63 E HA -0.031 4.327 4.350 0.013 0.000 0.192 63 E C 0.517 177.161 176.600 0.074 0.000 0.991 63 E CA 1.027 57.461 56.400 0.056 0.000 0.799 63 E CB -0.052 29.672 29.700 0.039 0.000 0.748 63 E HN 0.140 nan 8.360 nan 0.000 0.449 64 V N 2.011 121.977 119.914 0.088 0.000 2.398 64 V HA 0.145 4.273 4.120 0.013 0.000 0.282 64 V C -0.688 175.490 176.094 0.139 0.000 1.014 64 V CA -0.748 61.611 62.300 0.097 0.000 0.838 64 V CB 0.886 32.741 31.823 0.053 0.000 1.018 64 V HN 0.030 nan 8.190 nan 0.000 0.432 65 F N 5.219 125.186 119.950 0.028 0.000 2.471 65 F HA 0.402 4.930 4.527 0.003 0.000 0.365 65 F C 0.539 176.374 175.800 0.057 0.000 1.095 65 F CA 0.079 58.103 58.000 0.040 0.000 1.174 65 F CB 0.486 39.514 39.000 0.047 0.000 1.105 65 F HN 0.508 nan 8.300 nan 0.000 0.535 66 N N 6.343 124.667 118.700 -0.626 0.000 2.564 66 N HA -0.007 4.741 4.740 0.013 0.000 0.248 66 N C 0.632 175.671 175.510 -0.785 0.000 0.986 66 N CA -0.304 52.435 53.050 -0.518 0.000 0.921 66 N CB 0.331 38.685 38.487 -0.222 0.000 1.136 66 N HN 0.843 nan 8.380 nan 0.000 0.509 67 Y N 3.684 123.414 120.300 -0.949 0.000 2.139 67 Y HA -0.205 4.350 4.550 0.008 0.000 0.282 67 Y C 2.020 177.774 175.900 -0.244 0.000 1.179 67 Y CA 2.615 60.371 58.100 -0.574 0.000 1.161 67 Y CB -0.252 38.116 38.460 -0.153 0.000 0.970 67 Y HN 0.603 nan 8.280 nan 0.000 0.511 68 G N -0.857 107.917 108.800 -0.043 0.000 2.446 68 G HA2 -0.260 3.707 3.960 0.013 0.000 0.217 68 G HA3 -0.260 3.707 3.960 0.013 0.000 0.217 68 G C 1.713 176.572 174.900 -0.067 0.000 1.168 68 G CA 1.542 46.633 45.100 -0.014 0.000 0.771 68 G HN 0.369 nan 8.290 nan 0.000 0.551 69 V N 0.760 120.616 119.914 -0.098 0.000 2.307 69 V HA -0.112 4.015 4.120 0.013 0.000 0.245 69 V C 2.836 178.878 176.094 -0.088 0.000 1.045 69 V CA 1.963 64.229 62.300 -0.057 0.000 1.024 69 V CB -0.327 31.454 31.823 -0.070 0.000 0.651 69 V HN 0.304 nan 8.190 nan 0.000 0.449 70 E N 0.772 120.863 120.200 -0.182 0.000 2.077 70 E HA -0.188 4.169 4.350 0.013 0.000 0.193 70 E C 2.443 178.970 176.600 -0.121 0.000 0.989 70 E CA 2.041 58.369 56.400 -0.121 0.000 0.800 70 E CB -0.795 28.871 29.700 -0.056 0.000 0.746 70 E HN 0.811 nan 8.360 nan 0.000 0.452 71 T N -1.776 112.627 114.554 -0.251 0.000 2.867 71 T HA -0.176 4.182 4.350 0.013 0.000 0.268 71 T C 1.927 176.625 174.700 -0.003 0.000 1.057 71 T CA 1.552 63.527 62.100 -0.207 0.000 1.136 71 T CB -0.502 68.118 68.868 -0.414 0.000 0.874 71 T HN 0.364 nan 8.240 nan 0.000 0.466 72 H N 0.738 119.743 119.070 -0.109 0.000 2.357 72 H HA -0.065 4.497 4.556 0.010 0.000 0.301 72 H C 2.496 177.830 175.328 0.010 0.000 1.082 72 H CA 1.492 57.509 56.048 -0.052 0.000 1.342 72 H CB 0.041 29.760 29.762 -0.071 0.000 1.389 72 H HN 0.492 nan 8.280 nan 0.000 0.511 73 E N 0.852 121.035 120.200 -0.029 0.000 2.031 73 E HA -0.141 4.216 4.350 0.013 0.000 0.193 73 E C 2.306 178.891 176.600 -0.026 0.000 0.994 73 E CA 1.480 57.825 56.400 -0.093 0.000 0.800 73 E CB -0.425 29.228 29.700 -0.078 0.000 0.752 73 E HN 0.508 nan 8.360 nan 0.000 0.447 74 A N -0.334 122.486 122.820 -0.000 0.000 1.940 74 A HA -0.199 4.128 4.320 0.013 0.000 0.219 74 A C 2.221 179.817 177.584 0.020 0.000 1.176 74 A CA 1.666 53.703 52.037 0.000 0.000 0.631 74 A CB -1.082 17.915 19.000 -0.006 0.000 0.814 74 A HN 0.589 nan 8.150 nan 0.000 0.446 75 Y N 0.690 120.970 120.300 -0.033 0.000 2.181 75 Y HA -0.186 4.372 4.550 0.012 0.000 0.288 75 Y C 2.173 178.068 175.900 -0.010 0.000 1.146 75 Y CA 2.243 60.331 58.100 -0.020 0.000 1.164 75 Y CB -0.257 38.214 38.460 0.019 0.000 0.982 75 Y HN 0.278 nan 8.280 nan 0.000 0.515 76 K N -0.503 119.866 120.400 -0.052 0.000 2.147 76 K HA -0.153 4.175 4.320 0.013 0.000 0.205 76 K C 1.675 178.174 176.600 -0.168 0.000 1.049 76 K CA 1.365 57.569 56.287 -0.137 0.000 0.936 76 K CB -0.039 32.434 32.500 -0.046 0.000 0.722 76 K HN 0.354 nan 8.250 nan 0.000 0.446 77 Q N 0.292 120.017 119.800 -0.125 0.000 2.360 77 Q HA 0.092 4.440 4.340 0.013 0.000 0.202 77 Q C -0.379 175.552 176.000 -0.115 0.000 0.915 77 Q CA 0.142 55.884 55.803 -0.102 0.000 0.943 77 Q CB 0.560 29.257 28.738 -0.068 0.000 1.064 77 Q HN 0.220 nan 8.270 nan 0.000 0.511 78 R N 0.472 120.871 120.500 -0.168 0.000 3.422 78 R HA -0.125 4.223 4.340 0.013 0.000 0.267 78 R C 0.048 176.295 176.300 -0.089 0.000 1.074 78 R CA 0.804 56.811 56.100 -0.155 0.000 0.718 78 R CB -2.698 27.520 30.300 -0.137 0.000 1.157 78 R HN 0.325 nan 8.270 nan 0.000 0.440 79 S N -1.389 114.271 115.700 -0.067 0.000 2.664 79 S HA 0.312 4.790 4.470 0.013 0.000 0.245 79 S C 0.548 175.133 174.600 -0.026 0.000 1.019 79 S CA -0.718 57.458 58.200 -0.041 0.000 0.996 79 S CB 0.492 63.672 63.200 -0.034 0.000 0.878 79 S HN 0.235 nan 8.310 nan 0.000 0.493 80 L N 2.137 123.347 121.223 -0.023 0.000 2.418 80 L HA 0.603 4.951 4.340 0.013 0.000 0.265 80 L C 1.021 177.883 176.870 -0.014 0.000 1.143 80 L CA -0.719 54.115 54.840 -0.009 0.000 0.809 80 L CB 0.571 42.634 42.059 0.007 0.000 1.124 80 L HN 0.370 nan 8.230 nan 0.000 0.456 81 A N 1.250 124.066 122.820 -0.008 0.000 2.586 81 A HA 0.028 4.356 4.320 0.013 0.000 0.231 81 A C 1.336 178.912 177.584 -0.012 0.000 1.055 81 A CA 0.498 52.528 52.037 -0.012 0.000 0.756 81 A CB 0.143 19.133 19.000 -0.016 0.000 0.988 81 A HN 0.940 nan 8.150 nan 0.000 0.509 82 S N 0.816 116.511 115.700 -0.009 0.000 2.419 82 S HA -0.186 4.291 4.470 0.013 0.000 0.233 82 S C 1.246 175.856 174.600 0.015 0.000 1.016 82 S CA 1.356 59.555 58.200 -0.002 0.000 0.974 82 S CB -0.450 62.751 63.200 0.002 0.000 0.786 82 S HN 0.860 nan 8.310 nan 0.000 0.492 83 D N 2.028 122.439 120.400 0.019 0.000 2.144 83 D HA -0.101 4.546 4.640 0.013 0.000 0.200 83 D C 1.888 178.251 176.300 0.105 0.000 0.978 83 D CA 0.900 54.941 54.000 0.068 0.000 0.833 83 D CB -0.607 40.208 40.800 0.024 0.000 0.961 83 D HN 0.546 nan 8.370 nan 0.000 0.470 84 I N 0.680 121.274 120.570 0.040 0.000 2.286 84 I HA -0.187 3.991 4.170 0.013 0.000 0.245 84 I C 2.349 178.424 176.117 -0.070 0.000 1.104 84 I CA 1.184 62.485 61.300 0.003 0.000 1.397 84 I CB -0.277 37.712 38.000 -0.018 0.000 1.072 84 I HN -0.015 nan 8.210 nan 0.000 0.417 85 T N 0.075 114.598 114.554 -0.052 0.000 2.746 85 T HA -0.177 4.181 4.350 0.013 0.000 0.267 85 T C 1.521 176.188 174.700 -0.054 0.000 1.039 85 T CA 1.423 63.477 62.100 -0.076 0.000 1.142 85 T CB -0.276 68.563 68.868 -0.048 0.000 0.866 85 T HN 0.300 nan 8.240 nan 0.000 0.444 86 D N 0.911 121.312 120.400 0.002 0.000 2.123 86 D HA -0.092 4.555 4.640 0.013 0.000 0.196 86 D C 2.315 178.646 176.300 0.052 0.000 0.992 86 D CA 0.943 54.966 54.000 0.038 0.000 0.833 86 D CB -0.112 40.734 40.800 0.077 0.000 0.954 86 D HN 0.354 nan 8.370 nan 0.000 0.455 87 E N 0.907 121.138 120.200 0.051 0.000 2.047 87 E HA -0.138 4.219 4.350 0.013 0.000 0.191 87 E C 2.199 178.802 176.600 0.003 0.000 0.987 87 E CA 0.654 57.098 56.400 0.074 0.000 0.799 87 E CB -0.373 29.313 29.700 -0.024 0.000 0.752 87 E HN 0.501 nan 8.360 nan 0.000 0.449 88 Q N 0.624 120.308 119.800 -0.195 0.000 2.124 88 Q HA -0.146 4.202 4.340 0.013 0.000 0.202 88 Q C 2.226 178.184 176.000 -0.071 0.000 0.977 88 Q CA 1.281 56.837 55.803 -0.411 0.000 0.850 88 Q CB -0.195 27.882 28.738 -1.103 0.000 0.901 88 Q HN 0.157 nan 8.270 nan 0.000 0.429 89 K N 1.505 121.888 120.400 -0.030 0.000 2.097 89 K HA -0.181 4.146 4.320 0.013 0.000 0.206 89 K C 1.686 178.357 176.600 0.118 0.000 1.049 89 K CA 1.296 57.616 56.287 0.055 0.000 0.933 89 K CB 0.134 32.655 32.500 0.036 0.000 0.717 89 K HN 0.064 nan 8.250 nan 0.000 0.442 90 K N 0.248 120.728 120.400 0.135 0.000 2.062 90 K HA -0.062 4.266 4.320 0.013 0.000 0.205 90 K C 2.094 178.824 176.600 0.218 0.000 1.051 90 K CA 1.245 57.630 56.287 0.163 0.000 0.941 90 K CB -0.079 32.525 32.500 0.174 0.000 0.719 90 K HN -0.049 nan 8.250 nan 0.000 0.440 91 V N 1.912 122.006 119.914 0.301 0.000 2.287 91 V HA -0.266 3.862 4.120 0.013 0.000 0.248 91 V C 2.492 178.783 176.094 0.329 0.000 1.053 91 V CA 1.835 64.367 62.300 0.386 0.000 1.027 91 V CB -0.538 31.611 31.823 0.543 0.000 0.646 91 V HN 0.341 nan 8.190 nan 0.000 0.447 92 R N 0.162 120.872 120.500 0.351 0.000 2.105 92 R HA -0.217 4.131 4.340 0.013 0.000 0.239 92 R C 2.159 178.561 176.300 0.171 0.000 1.135 92 R CA 2.098 58.360 56.100 0.269 0.000 0.967 92 R CB -0.160 30.327 30.300 0.311 0.000 0.861 92 R HN 0.673 nan 8.270 nan 0.000 0.442 93 E N 0.338 120.633 120.200 0.157 0.000 2.112 93 E HA 0.026 4.383 4.350 0.013 0.000 0.190 93 E C 0.535 177.205 176.600 0.116 0.000 0.979 93 E CA 0.400 56.868 56.400 0.114 0.000 0.814 93 E CB -0.041 29.716 29.700 0.096 0.000 0.762 93 E HN 0.374 nan 8.360 nan 0.000 0.460 94 A N 1.748 124.657 122.820 0.149 0.000 2.531 94 A HA -0.074 4.254 4.320 0.013 0.000 0.236 94 A C 0.430 178.119 177.584 0.175 0.000 1.062 94 A CA 0.202 52.335 52.037 0.161 0.000 0.760 94 A CB 0.255 19.364 19.000 0.182 0.000 0.995 94 A HN 0.071 nan 8.150 nan 0.000 0.501 95 D N -0.151 120.363 120.400 0.190 0.000 2.380 95 D HA 0.135 4.782 4.640 0.013 0.000 0.212 95 D C -0.193 176.285 176.300 0.297 0.000 1.021 95 D CA 0.638 54.768 54.000 0.217 0.000 0.884 95 D CB 0.377 41.290 40.800 0.187 0.000 1.001 95 D HN 0.364 nan 8.370 nan 0.000 0.506 96 L N 1.081 122.479 121.223 0.291 0.000 2.410 96 L HA 0.412 4.759 4.340 0.013 0.000 0.270 96 L C -1.483 175.439 176.870 0.087 0.000 0.983 96 L CA -0.744 54.213 54.840 0.194 0.000 0.822 96 L CB 2.303 44.443 42.059 0.135 0.000 1.285 96 L HN -0.349 nan 8.230 nan 0.000 0.409 97 V N 6.479 126.389 119.914 -0.007 0.000 2.407 97 V HA 0.520 4.647 4.120 0.013 0.000 0.291 97 V C -0.040 175.855 176.094 -0.332 0.000 1.018 97 V CA -0.396 61.787 62.300 -0.196 0.000 0.842 97 V CB 1.484 33.166 31.823 -0.235 0.000 0.996 97 V HN 0.644 nan 8.190 nan 0.000 0.426 98 I N 4.654 125.010 120.570 -0.357 0.000 2.412 98 I HA 0.518 4.696 4.170 0.013 0.000 0.296 98 I C -0.979 174.865 176.117 -0.455 0.000 0.987 98 I CA -0.366 60.794 61.300 -0.234 0.000 1.180 98 I CB 1.785 39.769 38.000 -0.028 0.000 1.340 98 I HN 0.419 nan 8.210 nan 0.000 0.455 99 F N 3.994 123.937 119.950 -0.011 0.000 2.426 99 F HA 0.407 4.942 4.527 0.014 0.000 0.348 99 F C 0.126 176.017 175.800 0.151 0.000 1.124 99 F CA -0.672 57.345 58.000 0.028 0.000 1.008 99 F CB 1.502 40.527 39.000 0.041 0.000 1.139 99 F HN 0.326 nan 8.300 nan 0.000 0.452 100 Q N 5.540 125.509 119.800 0.282 0.000 2.333 100 Q HA 0.660 5.007 4.340 0.013 0.000 0.265 100 Q C -1.465 174.701 176.000 0.277 0.000 0.989 100 Q CA -0.604 55.312 55.803 0.188 0.000 0.842 100 Q CB 1.045 29.921 28.738 0.230 0.000 1.262 100 Q HN 0.527 nan 8.270 nan 0.000 0.451 101 F N 1.530 121.453 119.950 -0.045 0.000 2.770 101 F HA 0.802 5.338 4.527 0.015 0.000 0.313 101 F C -3.006 172.739 175.800 -0.093 0.000 1.154 101 F CA -2.122 55.820 58.000 -0.096 0.000 0.923 101 F CB 1.248 40.160 39.000 -0.146 0.000 1.301 101 F HN 0.294 nan 8.300 nan 0.000 0.449 102 P HA 0.286 nan 4.420 nan 0.000 0.294 102 P C -1.016 176.320 177.300 0.061 0.000 1.294 102 P CA -0.240 62.847 63.100 -0.021 0.000 0.827 102 P CB 2.263 33.995 31.700 0.052 0.000 0.992 103 L N 4.788 126.024 121.223 0.023 0.000 2.455 103 L HA 0.148 4.495 4.340 0.013 0.000 0.272 103 L C -0.839 176.221 176.870 0.316 0.000 1.174 103 L CA 0.473 55.365 54.840 0.087 0.000 0.869 103 L CB -0.870 41.080 42.059 -0.182 0.000 1.130 103 L HN 0.253 nan 8.230 nan 0.000 0.474 104 Y N 4.739 125.061 120.300 0.037 0.000 2.332 104 Y HA 0.251 4.808 4.550 0.011 0.000 0.326 104 Y C -0.765 175.230 175.900 0.159 0.000 0.978 104 Y CA -1.511 56.592 58.100 0.004 0.000 1.205 104 Y CB 0.625 39.144 38.460 0.098 0.000 1.131 104 Y HN 0.681 nan 8.280 nan 0.000 0.462 105 W N 5.144 126.582 121.300 0.230 0.000 6.486 105 W HA -0.287 4.384 4.660 0.017 0.000 0.411 105 W C 0.125 176.867 176.519 0.371 0.000 1.595 105 W CA 0.283 57.773 57.345 0.242 0.000 1.075 105 W CB -1.775 27.762 29.460 0.128 0.000 2.798 105 W HN 0.625 nan 8.180 nan 0.000 1.534 106 F N -2.002 117.999 119.950 0.086 0.000 2.973 106 F HA -0.383 4.152 4.527 0.013 0.000 0.299 106 F C 1.272 177.079 175.800 0.011 0.000 0.737 106 F CA 1.485 59.428 58.000 -0.096 0.000 1.151 106 F CB -1.949 37.118 39.000 0.113 0.000 1.440 106 F HN 0.145 nan 8.300 nan 0.000 0.367 107 S N -1.703 114.154 115.700 0.261 0.000 3.144 107 S HA 0.848 5.326 4.470 0.013 0.000 0.325 107 S C -0.431 174.271 174.600 0.170 0.000 1.161 107 S CA -0.104 58.229 58.200 0.222 0.000 0.920 107 S CB 1.173 64.502 63.200 0.215 0.000 1.340 107 S HN 0.437 nan 8.310 nan 0.000 0.681 108 V N 0.985 120.875 119.914 -0.040 0.000 2.743 108 V HA 0.662 4.790 4.120 0.013 0.000 0.301 108 V C -2.792 173.221 176.094 -0.136 0.000 1.057 108 V CA -2.192 59.908 62.300 -0.333 0.000 1.006 108 V CB 0.192 31.612 31.823 -0.672 0.000 1.024 108 V HN 0.612 nan 8.190 nan 0.000 0.473 109 P HA 0.194 nan 4.420 nan 0.000 0.266 109 P C 0.824 178.091 177.300 -0.055 0.000 1.195 109 P CA 0.573 63.531 63.100 -0.236 0.000 0.768 109 P CB 0.855 32.207 31.700 -0.580 0.000 0.838 110 A N 3.897 126.778 122.820 0.101 0.000 1.997 110 A HA -0.239 4.089 4.320 0.013 0.000 0.221 110 A C 1.989 179.594 177.584 0.034 0.000 1.172 110 A CA 1.681 53.764 52.037 0.078 0.000 0.645 110 A CB -1.536 17.540 19.000 0.125 0.000 0.813 110 A HN 0.686 nan 8.150 nan 0.000 0.454 111 I N -1.303 119.256 120.570 -0.019 0.000 2.394 111 I HA -0.181 3.997 4.170 0.013 0.000 0.251 111 I C 2.116 178.219 176.117 -0.023 0.000 1.136 111 I CA 1.282 62.560 61.300 -0.037 0.000 1.425 111 I CB 0.027 37.859 38.000 -0.280 0.000 1.079 111 I HN 0.392 nan 8.210 nan 0.000 0.425 112 L N 0.808 121.950 121.223 -0.135 0.000 2.209 112 L HA -0.081 4.267 4.340 0.013 0.000 0.207 112 L C 2.194 179.053 176.870 -0.018 0.000 1.094 112 L CA 1.631 56.378 54.840 -0.155 0.000 0.790 112 L CB -0.771 41.091 42.059 -0.327 0.000 0.932 112 L HN 0.011 nan 8.230 nan 0.000 0.447 113 K N 0.145 120.529 120.400 -0.028 0.000 2.097 113 K HA -0.013 4.314 4.320 0.013 0.000 0.206 113 K C 2.003 178.666 176.600 0.106 0.000 1.049 113 K CA 1.552 57.847 56.287 0.013 0.000 0.933 113 K CB -1.039 31.463 32.500 0.004 0.000 0.717 113 K HN 0.362 nan 8.250 nan 0.000 0.442 114 G N -0.593 108.301 108.800 0.156 0.000 2.422 114 G HA2 -0.271 3.697 3.960 0.013 0.000 0.218 114 G HA3 -0.271 3.697 3.960 0.013 0.000 0.218 114 G C 1.527 176.676 174.900 0.414 0.000 1.146 114 G CA 0.717 45.959 45.100 0.237 0.000 0.769 114 G HN 0.537 nan 8.290 nan 0.000 0.547 115 W N 0.884 122.303 121.300 0.198 0.000 2.363 115 W HA -0.003 4.665 4.660 0.013 0.000 0.296 115 W C 2.648 179.228 176.519 0.102 0.000 1.212 115 W CA 1.473 58.850 57.345 0.053 0.000 1.260 115 W CB 0.019 29.273 29.460 -0.342 0.000 1.131 115 W HN 0.161 nan 8.180 nan 0.000 0.530 116 M N 0.042 119.893 119.600 0.418 0.000 2.156 116 M HA -0.191 4.297 4.480 0.013 0.000 0.264 116 M C 1.607 177.991 176.300 0.140 0.000 1.067 116 M CA 1.788 57.259 55.300 0.283 0.000 1.131 116 M CB -0.605 32.097 32.600 0.169 0.000 1.368 116 M HN -0.157 nan 8.290 nan 0.000 0.416 117 D N 0.222 120.697 120.400 0.125 0.000 2.117 117 D HA -0.104 4.543 4.640 0.013 0.000 0.198 117 D C 2.043 178.436 176.300 0.155 0.000 0.982 117 D CA 1.278 55.337 54.000 0.099 0.000 0.828 117 D CB -0.257 40.564 40.800 0.034 0.000 0.967 117 D HN 0.375 nan 8.370 nan 0.000 0.464 118 R N 0.091 120.685 120.500 0.157 0.000 2.173 118 R HA 0.082 4.430 4.340 0.013 0.000 0.208 118 R C 2.247 178.584 176.300 0.062 0.000 1.035 118 R CA 0.246 56.459 56.100 0.188 0.000 1.004 118 R CB 0.209 30.623 30.300 0.190 0.000 0.917 118 R HN 0.062 nan 8.270 nan 0.000 0.462 119 V N 1.280 121.135 119.914 -0.099 0.000 2.599 119 V HA -0.007 4.121 4.120 0.013 0.000 0.245 119 V C 1.221 177.275 176.094 -0.067 0.000 1.046 119 V CA 0.902 63.029 62.300 -0.288 0.000 1.065 119 V CB -0.082 31.168 31.823 -0.956 0.000 0.703 119 V HN 0.198 nan 8.190 nan 0.000 0.464 120 L N 2.651 123.905 121.223 0.051 0.000 2.466 120 L HA 0.245 4.592 4.340 0.013 0.000 0.248 120 L C 0.363 177.360 176.870 0.211 0.000 1.240 120 L CA -0.460 54.513 54.840 0.220 0.000 1.180 120 L CB -0.505 41.696 42.059 0.237 0.000 1.413 120 L HN 0.473 nan 8.230 nan 0.000 0.406 121 C N -0.421 118.937 119.300 0.097 0.000 2.347 121 C HA 0.435 4.903 4.460 0.013 0.000 0.366 121 C C 0.558 175.306 174.990 -0.404 0.000 1.241 121 C CA -0.961 58.029 59.018 -0.047 0.000 2.360 121 C CB 1.174 28.862 27.740 -0.086 0.000 2.290 121 C HN 0.754 nan 8.230 nan 0.000 0.587 122 Q N 0.484 119.905 119.800 -0.633 0.000 2.361 122 Q HA 0.424 4.772 4.340 0.013 0.000 0.276 122 Q C 1.320 176.784 176.000 -0.894 0.000 1.022 122 Q CA 1.467 56.526 55.803 -1.241 0.000 0.898 122 Q CB 0.369 28.492 28.738 -1.025 0.000 1.246 122 Q HN 1.662 nan 8.270 nan 0.000 0.410 123 G N 3.068 111.375 108.800 -0.821 0.000 2.317 123 G HA2 -0.350 3.617 3.960 0.013 0.000 0.227 123 G HA3 -0.350 3.617 3.960 0.013 0.000 0.227 123 G C 0.235 174.831 174.900 -0.507 0.000 1.042 123 G CA 0.363 45.245 45.100 -0.365 0.000 0.623 123 G HN 0.669 nan 8.290 nan 0.000 0.509 124 F N 1.926 121.277 119.950 -0.998 0.000 2.289 124 F HA 0.651 5.185 4.527 0.011 0.000 0.280 124 F C 2.491 178.067 175.800 -0.373 0.000 1.045 124 F CA 2.128 59.638 58.000 -0.815 0.000 1.236 124 F CB -0.435 38.030 39.000 -0.892 0.000 1.116 124 F HN 0.350 nan 8.300 nan 0.000 0.550 125 A N -0.684 121.779 122.820 -0.594 0.000 2.095 125 A HA 0.303 4.631 4.320 0.013 0.000 0.212 125 A C -0.224 177.280 177.584 -0.134 0.000 1.162 125 A CA 0.796 52.572 52.037 -0.435 0.000 0.753 125 A CB -0.774 18.207 19.000 -0.032 0.000 0.840 125 A HN 0.525 nan 8.150 nan 0.000 0.468 126 F N -3.858 115.950 119.950 -0.236 0.000 2.741 126 F HA 0.743 5.276 4.527 0.009 0.000 0.311 126 F C -1.845 173.865 175.800 -0.150 0.000 1.149 126 F CA -1.595 56.294 58.000 -0.185 0.000 0.930 126 F CB 0.596 39.514 39.000 -0.135 0.000 1.312 126 F HN -0.172 nan 8.300 nan 0.000 0.450 127 D N 0.872 121.263 120.400 -0.014 0.000 2.552 127 D HA 0.535 5.183 4.640 0.013 0.000 0.239 127 D C -1.405 175.035 176.300 0.234 0.000 1.139 127 D CA -0.245 53.718 54.000 -0.063 0.000 0.914 127 D CB 3.022 43.781 40.800 -0.068 0.000 1.461 127 D HN 0.527 nan 8.370 nan 0.000 0.462 128 I N 3.482 124.168 120.570 0.194 0.000 2.405 128 I HA 0.255 4.432 4.170 0.013 0.000 0.280 128 I C -1.756 174.467 176.117 0.176 0.000 1.027 128 I CA -1.520 59.961 61.300 0.302 0.000 1.161 128 I CB 0.487 38.657 38.000 0.284 0.000 1.300 128 I HN 0.142 nan 8.210 nan 0.000 0.463 129 P HA 0.654 nan 4.420 nan 0.000 0.278 129 P C 0.060 177.341 177.300 -0.033 0.000 1.258 129 P CA -0.351 62.785 63.100 0.060 0.000 0.811 129 P CB 2.012 33.677 31.700 -0.058 0.000 1.063 130 G N 0.690 109.366 108.800 -0.207 0.000 2.511 130 G HA2 0.262 4.230 3.960 0.013 0.000 0.230 130 G HA3 0.262 4.230 3.960 0.013 0.000 0.230 130 G C -0.770 174.044 174.900 -0.142 0.000 1.264 130 G CA -0.532 44.462 45.100 -0.177 0.000 0.866 130 G HN 0.604 nan 8.290 nan 0.000 0.523 131 F N -1.635 118.141 119.950 -0.291 0.000 2.664 131 F HA 0.883 5.420 4.527 0.017 0.000 0.317 131 F C 0.723 176.202 175.800 -0.535 0.000 1.108 131 F CA -1.834 55.763 58.000 -0.670 0.000 0.957 131 F CB 0.543 38.726 39.000 -1.361 0.000 1.365 131 F HN 0.314 nan 8.300 nan 0.000 0.475 132 Y N -0.574 119.488 120.300 -0.395 0.000 2.877 132 Y HA -0.353 4.204 4.550 0.012 0.000 0.467 132 Y C 1.794 177.591 175.900 -0.171 0.000 1.185 132 Y CA 1.518 59.408 58.100 -0.349 0.000 2.565 132 Y CB -1.707 36.576 38.460 -0.296 0.000 1.217 132 Y HN 0.745 nan 8.280 nan 0.000 0.629 133 D N 0.143 120.602 120.400 0.099 0.000 2.310 133 D HA -0.001 4.646 4.640 0.013 0.000 0.212 133 D C 1.231 177.512 176.300 -0.033 0.000 0.965 133 D CA 1.540 55.586 54.000 0.077 0.000 0.879 133 D CB -0.425 40.421 40.800 0.077 0.000 0.921 133 D HN 0.377 nan 8.370 nan 0.000 0.510 134 S N -0.598 115.028 115.700 -0.123 0.000 2.624 134 S HA 0.412 4.889 4.470 0.013 0.000 0.246 134 S C 0.867 175.370 174.600 -0.162 0.000 1.072 134 S CA -0.734 57.381 58.200 -0.143 0.000 1.045 134 S CB 0.699 63.794 63.200 -0.175 0.000 0.851 134 S HN 0.100 nan 8.310 nan 0.000 0.480 135 G N 0.962 109.667 108.800 -0.159 0.000 2.664 135 G HA2 0.396 4.364 3.960 0.013 0.000 0.242 135 G HA3 0.396 4.364 3.960 0.013 0.000 0.242 135 G C 0.651 175.450 174.900 -0.167 0.000 1.225 135 G CA -0.687 44.310 45.100 -0.171 0.000 0.849 135 G HN 0.435 nan 8.290 nan 0.000 0.581 136 L N 0.067 121.178 121.223 -0.187 0.000 2.478 136 L HA 0.119 4.466 4.340 0.013 0.000 0.223 136 L C 1.656 178.357 176.870 -0.280 0.000 1.140 136 L CA 0.435 55.144 54.840 -0.219 0.000 0.842 136 L CB -0.218 41.687 42.059 -0.257 0.000 0.953 136 L HN 0.371 nan 8.230 nan 0.000 0.452 137 L N 0.790 121.796 121.223 -0.361 0.000 2.848 137 L HA 0.133 4.481 4.340 0.013 0.000 0.240 137 L C 0.635 177.265 176.870 -0.400 0.000 1.232 137 L CA -0.287 54.266 54.840 -0.478 0.000 1.031 137 L CB -0.374 41.182 42.059 -0.837 0.000 1.338 137 L HN 0.364 nan 8.230 nan 0.000 0.509 138 Q N -0.139 119.522 119.800 -0.233 0.000 2.364 138 Q HA 0.394 4.741 4.340 0.013 0.000 0.267 138 Q C 0.906 176.853 176.000 -0.090 0.000 0.999 138 Q CA 0.469 56.191 55.803 -0.135 0.000 0.886 138 Q CB 0.910 29.597 28.738 -0.084 0.000 1.243 138 Q HN 0.275 nan 8.270 nan 0.000 0.415 139 G N 1.641 110.420 108.800 -0.035 0.000 2.213 139 G HA2 -0.224 3.743 3.960 0.013 0.000 0.226 139 G HA3 -0.224 3.743 3.960 0.013 0.000 0.226 139 G C -0.193 174.736 174.900 0.049 0.000 0.992 139 G CA -0.015 45.088 45.100 0.006 0.000 0.632 139 G HN 0.534 nan 8.290 nan 0.000 0.511 140 K N 0.050 120.475 120.400 0.042 0.000 2.123 140 K HA 0.787 5.114 4.320 0.013 0.000 0.248 140 K C -0.094 176.708 176.600 0.335 0.000 0.969 140 K CA -0.705 55.688 56.287 0.177 0.000 0.882 140 K CB 1.703 34.300 32.500 0.162 0.000 1.080 140 K HN 0.141 nan 8.250 nan 0.000 0.441 141 L N 1.326 122.764 121.223 0.358 0.000 2.331 141 L HA 0.666 5.013 4.340 0.013 0.000 0.275 141 L C -0.479 176.516 176.870 0.209 0.000 1.022 141 L CA -0.850 54.155 54.840 0.274 0.000 0.812 141 L CB 1.862 44.013 42.059 0.154 0.000 1.257 141 L HN 0.709 nan 8.230 nan 0.000 0.435 142 A N 3.719 126.581 122.820 0.071 0.000 2.435 142 A HA 0.861 5.189 4.320 0.013 0.000 0.304 142 A C -1.435 176.145 177.584 -0.007 0.000 1.064 142 A CA -0.493 51.474 52.037 -0.117 0.000 0.727 142 A CB 1.999 20.733 19.000 -0.444 0.000 1.284 142 A HN 0.672 nan 8.150 nan 0.000 0.415 143 L N 2.501 123.757 121.223 0.055 0.000 2.493 143 L HA 0.565 4.913 4.340 0.013 0.000 0.265 143 L C -1.840 175.140 176.870 0.183 0.000 0.954 143 L CA -0.701 54.189 54.840 0.084 0.000 0.844 143 L CB 1.688 43.786 42.059 0.065 0.000 1.302 143 L HN 0.744 nan 8.230 nan 0.000 0.405 144 L N 3.540 124.842 121.223 0.132 0.000 2.282 144 L HA 0.411 4.759 4.340 0.013 0.000 0.288 144 L C 0.165 176.999 176.870 -0.060 0.000 1.033 144 L CA -0.230 54.708 54.840 0.163 0.000 0.807 144 L CB 1.685 43.849 42.059 0.174 0.000 1.209 144 L HN 0.558 nan 8.230 nan 0.000 0.423 145 S N 3.565 119.163 115.700 -0.171 0.000 2.577 145 S HA 0.561 5.038 4.470 0.013 0.000 0.294 145 S C -0.585 173.636 174.600 -0.632 0.000 1.161 145 S CA -0.595 57.319 58.200 -0.477 0.000 1.143 145 S CB 0.427 63.270 63.200 -0.595 0.000 0.991 145 S HN 0.307 nan 8.310 nan 0.000 0.475 146 V N 4.457 123.970 119.914 -0.668 0.000 2.483 146 V HA 0.657 4.784 4.120 0.013 0.000 0.295 146 V C 0.616 176.385 176.094 -0.541 0.000 1.035 146 V CA -0.844 60.974 62.300 -0.804 0.000 0.896 146 V CB 1.435 32.843 31.823 -0.692 0.000 0.986 146 V HN 0.870 nan 8.190 nan 0.000 0.447 147 T N 0.468 114.771 114.554 -0.418 0.000 2.895 147 T HA 0.804 5.162 4.350 0.013 0.000 0.283 147 T C -0.170 174.408 174.700 -0.203 0.000 1.014 147 T CA -0.374 61.596 62.100 -0.216 0.000 1.037 147 T CB 1.778 70.647 68.868 0.002 0.000 1.006 147 T HN 0.986 nan 8.240 nan 0.000 0.468 148 T N -1.246 113.213 114.554 -0.159 0.000 2.903 148 T HA 0.652 5.010 4.350 0.013 0.000 0.299 148 T C 1.177 175.890 174.700 0.022 0.000 1.093 148 T CA -0.386 61.670 62.100 -0.073 0.000 1.002 148 T CB 1.516 70.353 68.868 -0.052 0.000 1.127 148 T HN 0.771 nan 8.240 nan 0.000 0.488 149 G N 0.571 109.395 108.800 0.041 0.000 2.453 149 G HA2 0.412 4.380 3.960 0.013 0.000 0.215 149 G HA3 0.412 4.380 3.960 0.013 0.000 0.215 149 G C 0.771 175.712 174.900 0.069 0.000 1.147 149 G CA 0.080 45.196 45.100 0.026 0.000 0.802 149 G HN 1.110 nan 8.290 nan 0.000 0.535 150 G N -0.090 108.808 108.800 0.163 0.000 2.599 150 G HA2 0.432 4.399 3.960 0.013 0.000 0.264 150 G HA3 0.432 4.399 3.960 0.013 0.000 0.264 150 G C 0.252 175.316 174.900 0.273 0.000 1.200 150 G CA 0.484 45.678 45.100 0.157 0.000 0.896 150 G HN 0.443 nan 8.290 nan 0.000 0.536 151 T N -2.614 112.001 114.554 0.102 0.000 2.943 151 T HA 0.544 4.902 4.350 0.013 0.000 0.284 151 T C 1.575 176.183 174.700 -0.153 0.000 1.015 151 T CA 0.252 62.378 62.100 0.043 0.000 1.042 151 T CB 1.680 70.515 68.868 -0.054 0.000 1.055 151 T HN 0.873 nan 8.240 nan 0.000 0.500 152 A N 0.542 123.028 122.820 -0.556 0.000 1.978 152 A HA -0.091 4.237 4.320 0.013 0.000 0.220 152 A C 2.211 179.533 177.584 -0.436 0.000 1.170 152 A CA 2.141 53.568 52.037 -1.017 0.000 0.636 152 A CB -1.154 17.324 19.000 -0.869 0.000 0.810 152 A HN 1.033 nan 8.150 nan 0.000 0.448 153 E N 0.000 120.040 120.200 -0.267 0.000 2.017 153 E HA -0.188 4.170 4.350 0.013 0.000 0.193 153 E C 1.988 178.492 176.600 -0.160 0.000 0.997 153 E CA 1.882 58.178 56.400 -0.173 0.000 0.804 153 E CB -0.379 29.245 29.700 -0.127 0.000 0.757 153 E HN 0.608 nan 8.360 nan 0.000 0.448 154 M N -0.626 118.861 119.600 -0.188 0.000 2.202 154 M HA -0.164 4.324 4.480 0.013 0.000 0.262 154 M C 0.308 176.428 176.300 -0.300 0.000 1.063 154 M CA 1.050 56.199 55.300 -0.252 0.000 1.097 154 M CB -0.120 32.273 32.600 -0.345 0.000 1.382 154 M HN 0.087 nan 8.290 nan 0.000 0.413 155 Y N 1.442 121.689 120.300 -0.088 0.000 2.817 155 Y HA 0.225 4.782 4.550 0.012 0.000 0.339 155 Y C 0.525 176.343 175.900 -0.137 0.000 1.281 155 Y CA -0.584 57.486 58.100 -0.049 0.000 1.564 155 Y CB -0.370 38.140 38.460 0.083 0.000 1.628 155 Y HN 0.055 nan 8.280 nan 0.000 0.489 156 T N -3.705 110.842 114.554 -0.011 0.000 2.883 156 T HA 0.334 4.691 4.350 0.013 0.000 0.301 156 T C 0.781 175.451 174.700 -0.050 0.000 1.158 156 T CA -1.175 60.883 62.100 -0.071 0.000 1.007 156 T CB 1.865 70.686 68.868 -0.079 0.000 1.186 156 T HN 0.200 nan 8.240 nan 0.000 0.499 157 K N 0.552 120.916 120.400 -0.061 0.000 2.211 157 K HA -0.076 4.251 4.320 0.013 0.000 0.204 157 K C 1.475 178.112 176.600 0.063 0.000 1.047 157 K CA 1.833 58.142 56.287 0.036 0.000 0.935 157 K CB -0.359 32.174 32.500 0.055 0.000 0.728 157 K HN 0.863 nan 8.250 nan 0.000 0.452 158 T N -1.937 112.629 114.554 0.019 0.000 3.275 158 T HA 0.337 4.695 4.350 0.013 0.000 0.265 158 T C 0.221 174.924 174.700 0.005 0.000 0.978 158 T CA -0.631 61.479 62.100 0.018 0.000 0.923 158 T CB 0.734 69.604 68.868 0.002 0.000 1.126 158 T HN 0.100 nan 8.240 nan 0.000 0.538 159 G N 0.237 109.045 108.800 0.012 0.000 2.630 159 G HA2 0.528 4.496 3.960 0.013 0.000 0.296 159 G HA3 0.528 4.496 3.960 0.013 0.000 0.296 159 G C 0.878 175.791 174.900 0.022 0.000 1.285 159 G CA -0.297 44.798 45.100 -0.009 0.000 0.958 159 G HN 0.370 nan 8.290 nan 0.000 0.479 160 V N -0.734 119.180 119.914 0.000 0.000 2.252 160 V HA -0.206 3.921 4.120 0.013 0.000 0.249 160 V C 2.000 178.155 176.094 0.101 0.000 1.056 160 V CA 1.978 64.298 62.300 0.033 0.000 1.022 160 V CB -0.680 31.146 31.823 0.005 0.000 0.641 160 V HN 0.546 nan 8.190 nan 0.000 0.445 161 N N 1.565 120.309 118.700 0.074 0.000 2.550 161 N HA 0.217 4.964 4.740 0.013 0.000 0.186 161 N C 1.123 176.884 175.510 0.420 0.000 1.110 161 N CA 1.120 54.329 53.050 0.266 0.000 0.912 161 N CB -0.086 38.364 38.487 -0.062 0.000 0.968 161 N HN 0.967 nan 8.380 nan 0.000 0.448 162 G N 1.346 110.306 108.800 0.266 0.000 2.819 162 G HA2 -0.265 3.702 3.960 0.013 0.000 0.682 162 G HA3 -0.265 3.702 3.960 0.013 0.000 0.682 162 G C -0.761 174.126 174.900 -0.023 0.000 1.481 162 G CA -0.368 44.883 45.100 0.252 0.000 0.904 162 G HN 0.356 nan 8.290 nan 0.000 0.563 163 D N -0.014 120.042 120.400 -0.574 0.000 2.493 163 D HA 0.321 4.969 4.640 0.013 0.000 0.240 163 D C 2.031 178.021 176.300 -0.516 0.000 1.142 163 D CA 1.014 54.659 54.000 -0.591 0.000 0.872 163 D CB 0.629 40.940 40.800 -0.815 0.000 1.173 163 D HN 1.099 nan 8.370 nan 0.000 0.467 164 S N 4.043 119.598 115.700 -0.243 0.000 2.462 164 S HA -0.238 4.240 4.470 0.013 0.000 0.243 164 S C 1.735 175.744 174.600 -0.985 0.000 1.003 164 S CA 0.674 58.557 58.200 -0.528 0.000 0.970 164 S CB -0.200 62.824 63.200 -0.292 0.000 0.762 164 S HN 0.579 nan 8.310 nan 0.000 0.510 165 R N -0.297 119.843 120.500 -0.599 0.000 2.115 165 R HA -0.028 4.320 4.340 0.013 0.000 0.230 165 R C 1.823 178.071 176.300 -0.086 0.000 1.111 165 R CA 1.402 57.250 56.100 -0.420 0.000 0.976 165 R CB -0.467 29.522 30.300 -0.519 0.000 0.870 165 R HN 0.500 nan 8.270 nan 0.000 0.445 166 Y N 0.430 120.713 120.300 -0.028 0.000 2.193 166 Y HA -0.230 4.328 4.550 0.013 0.000 0.285 166 Y C 1.896 178.060 175.900 0.440 0.000 1.166 166 Y CA 0.683 58.998 58.100 0.358 0.000 1.181 166 Y CB -0.954 37.754 38.460 0.412 0.000 0.976 166 Y HN 0.131 nan 8.280 nan 0.000 0.520 167 F N -2.213 118.053 119.950 0.527 0.000 2.773 167 F HA 0.293 4.827 4.527 0.012 0.000 0.304 167 F C 1.082 177.116 175.800 0.389 0.000 1.129 167 F CA -0.142 58.135 58.000 0.463 0.000 1.378 167 F CB -1.203 38.009 39.000 0.353 0.000 1.095 167 F HN -0.081 nan 8.300 nan 0.000 0.565 168 L N -0.600 120.804 121.223 0.301 0.000 2.529 168 L HA 0.004 4.351 4.340 0.013 0.000 0.223 168 L C 2.389 179.553 176.870 0.491 0.000 1.113 168 L CA 0.068 55.138 54.840 0.384 0.000 0.861 168 L CB -0.488 41.733 42.059 0.270 0.000 1.012 168 L HN 0.520 nan 8.230 nan 0.000 0.461 169 W N 3.100 124.580 121.300 0.301 0.000 2.315 169 W HA -0.198 4.469 4.660 0.011 0.000 0.323 169 W C -0.851 175.754 176.519 0.144 0.000 1.233 169 W CA 1.835 59.203 57.345 0.038 0.000 1.267 169 W CB -1.319 28.254 29.460 0.189 0.000 1.160 169 W HN 0.081 nan 8.180 nan 0.000 0.474 170 P HA -0.191 nan 4.420 nan 0.000 0.216 170 P C 1.804 179.071 177.300 -0.055 0.000 1.150 170 P CA 2.138 65.246 63.100 0.014 0.000 0.837 170 P CB -0.366 31.429 31.700 0.158 0.000 0.786 171 L N -1.467 119.775 121.223 0.032 0.000 2.102 171 L HA -0.082 4.265 4.340 0.013 0.000 0.202 171 L C 2.633 179.477 176.870 -0.043 0.000 1.076 171 L CA 1.351 56.170 54.840 -0.034 0.000 0.761 171 L CB -0.916 41.143 42.059 0.001 0.000 0.921 171 L HN -0.070 nan 8.230 nan 0.000 0.444 172 Q N -1.086 118.740 119.800 0.043 0.000 2.062 172 Q HA -0.197 4.151 4.340 0.013 0.000 0.196 172 Q C 2.097 178.128 176.000 0.051 0.000 0.967 172 Q CA 1.601 57.447 55.803 0.072 0.000 0.832 172 Q CB 0.054 28.919 28.738 0.212 0.000 0.899 172 Q HN 0.474 nan 8.270 nan 0.000 0.442 173 H N -0.914 118.009 119.070 -0.246 0.000 2.388 173 H HA 0.105 4.668 4.556 0.012 0.000 0.304 173 H C 1.892 177.074 175.328 -0.244 0.000 1.049 173 H CA 1.429 57.283 56.048 -0.323 0.000 1.371 173 H CB -0.221 28.824 29.762 -1.195 0.000 1.436 173 H HN 0.227 nan 8.280 nan 0.000 0.544 174 G N -1.099 107.445 108.800 -0.428 0.000 2.448 174 G HA2 -0.177 3.791 3.960 0.013 0.000 0.219 174 G HA3 -0.177 3.791 3.960 0.013 0.000 0.219 174 G C 1.194 175.888 174.900 -0.342 0.000 1.127 174 G CA 1.405 46.274 45.100 -0.385 0.000 0.766 174 G HN 0.481 nan 8.290 nan 0.000 0.552 175 T N 0.337 114.775 114.554 -0.195 0.000 3.480 175 T HA 0.174 4.532 4.350 0.013 0.000 0.229 175 T C 2.352 177.089 174.700 0.063 0.000 0.944 175 T CA 0.145 62.182 62.100 -0.106 0.000 1.388 175 T CB -0.392 68.414 68.868 -0.104 0.000 1.180 175 T HN 0.046 nan 8.240 nan 0.000 0.414 176 L N 0.850 122.135 121.223 0.103 0.000 1.978 176 L HA -0.230 4.118 4.340 0.013 0.000 0.218 176 L C 2.648 179.754 176.870 0.393 0.000 1.075 176 L CA 2.119 57.152 54.840 0.322 0.000 0.767 176 L CB -0.843 41.295 42.059 0.132 0.000 0.890 176 L HN 0.491 nan 8.230 nan 0.000 0.434 177 H N -0.786 118.354 119.070 0.118 0.000 2.353 177 H HA -0.241 4.323 4.556 0.013 0.000 0.300 177 H C 2.278 177.597 175.328 -0.015 0.000 1.090 177 H CA 1.540 57.648 56.048 0.101 0.000 1.327 177 H CB 0.054 29.885 29.762 0.116 0.000 1.383 177 H HN 0.250 nan 8.280 nan 0.000 0.508 178 F N 0.911 120.631 119.950 -0.384 0.000 2.192 178 F HA -0.240 4.297 4.527 0.016 0.000 0.301 178 F C 2.002 177.565 175.800 -0.394 0.000 1.079 178 F CA 1.345 58.817 58.000 -0.880 0.000 1.303 178 F CB -0.326 38.127 39.000 -0.912 0.000 1.024 178 F HN 0.239 nan 8.300 nan 0.000 0.494 179 C N 0.251 119.534 119.300 -0.028 0.000 2.697 179 C HA 0.459 4.926 4.460 0.013 0.000 0.267 179 C C 1.928 176.816 174.990 -0.170 0.000 1.278 179 C CA 0.578 59.569 59.018 -0.044 0.000 1.708 179 C CB -0.905 26.889 27.740 0.089 0.000 1.860 179 C HN 0.859 nan 8.230 nan 0.000 0.589 180 G N 0.101 108.863 108.800 -0.064 0.000 2.176 180 G HA2 -0.231 3.737 3.960 0.013 0.000 0.232 180 G HA3 -0.231 3.737 3.960 0.013 0.000 0.232 180 G C 0.021 174.887 174.900 -0.057 0.000 0.986 180 G CA -0.420 44.641 45.100 -0.065 0.000 0.643 180 G HN 0.376 nan 8.290 nan 0.000 0.522 181 F N 1.492 121.488 119.950 0.077 0.000 2.545 181 F HA 0.439 4.973 4.527 0.011 0.000 0.348 181 F C 1.321 177.142 175.800 0.035 0.000 1.163 181 F CA 0.436 58.477 58.000 0.069 0.000 1.331 181 F CB 0.598 39.657 39.000 0.098 0.000 1.138 181 F HN -0.089 nan 8.300 nan 0.000 0.602 182 K N 1.638 122.180 120.400 0.237 0.000 2.183 182 K HA 0.472 4.800 4.320 0.013 0.000 0.274 182 K C -1.204 175.450 176.600 0.089 0.000 1.009 182 K CA -0.644 55.697 56.287 0.089 0.000 0.888 182 K CB 1.436 33.978 32.500 0.070 0.000 1.078 182 K HN 0.269 nan 8.250 nan 0.000 0.459 183 V N 5.538 125.444 119.914 -0.013 0.000 2.364 183 V HA 0.225 4.353 4.120 0.013 0.000 0.272 183 V C 0.334 176.372 176.094 -0.093 0.000 1.036 183 V CA -0.757 61.515 62.300 -0.046 0.000 0.880 183 V CB 0.434 32.199 31.823 -0.097 0.000 0.991 183 V HN 0.627 nan 8.190 nan 0.000 0.460 184 L N 3.346 124.536 121.223 -0.055 0.000 2.468 184 L HA 0.608 4.956 4.340 0.013 0.000 0.254 184 L C 1.049 177.874 176.870 -0.076 0.000 1.171 184 L CA -0.430 54.376 54.840 -0.058 0.000 0.809 184 L CB 0.541 42.580 42.059 -0.034 0.000 1.155 184 L HN 0.725 nan 8.230 nan 0.000 0.473 185 A N 2.175 124.968 122.820 -0.044 0.000 2.488 185 A HA 0.354 4.681 4.320 0.013 0.000 0.249 185 A C -2.158 175.433 177.584 0.012 0.000 1.083 185 A CA -0.976 51.057 52.037 -0.007 0.000 0.768 185 A CB -0.638 18.396 19.000 0.056 0.000 1.017 185 A HN 0.422 nan 8.150 nan 0.000 0.496 186 P HA 0.173 nan 4.420 nan 0.000 0.275 186 P C -0.861 176.402 177.300 -0.062 0.000 1.228 186 P CA -0.208 62.880 63.100 -0.020 0.000 0.786 186 P CB 0.803 32.497 31.700 -0.010 0.000 0.927 187 Q N 2.136 121.836 119.800 -0.167 0.000 2.340 187 Q HA 0.445 4.792 4.340 0.013 0.000 0.259 187 Q C -0.987 174.797 176.000 -0.359 0.000 0.964 187 Q CA -0.088 55.554 55.803 -0.270 0.000 0.900 187 Q CB 0.026 28.422 28.738 -0.569 0.000 1.228 187 Q HN 0.361 nan 8.270 nan 0.000 0.449 188 I N 3.150 123.530 120.570 -0.318 0.000 2.437 188 I HA 0.278 4.455 4.170 0.013 0.000 0.279 188 I C -0.552 175.266 176.117 -0.498 0.000 1.028 188 I CA -0.625 60.379 61.300 -0.493 0.000 1.142 188 I CB 1.759 39.400 38.000 -0.598 0.000 1.266 188 I HN 0.465 nan 8.210 nan 0.000 0.461 189 S N 6.162 121.620 115.700 -0.403 0.000 2.399 189 S HA 0.442 4.920 4.470 0.013 0.000 0.301 189 S C -0.196 174.256 174.600 -0.246 0.000 1.093 189 S CA -0.427 57.663 58.200 -0.183 0.000 1.077 189 S CB -0.013 63.214 63.200 0.044 0.000 0.980 189 S HN 0.226 nan 8.310 nan 0.000 0.494 190 F N 1.773 121.699 119.950 -0.041 0.000 2.410 190 F HA 0.375 4.909 4.527 0.012 0.000 0.334 190 F C 1.312 177.072 175.800 -0.067 0.000 1.134 190 F CA -0.588 57.395 58.000 -0.030 0.000 1.227 190 F CB 0.293 39.297 39.000 0.006 0.000 1.194 190 F HN 0.695 nan 8.300 nan 0.000 0.571 191 A N 3.195 126.117 122.820 0.169 0.000 2.022 191 A HA -0.205 4.123 4.320 0.013 0.000 0.259 191 A C -1.497 176.030 177.584 -0.096 0.000 1.281 191 A CA 0.419 52.477 52.037 0.035 0.000 0.771 191 A CB -1.580 17.452 19.000 0.054 0.000 1.107 191 A HN 0.589 nan 8.150 nan 0.000 0.331 192 P HA -0.170 nan 4.420 nan 0.000 0.218 192 P C 1.051 178.147 177.300 -0.340 0.000 1.149 192 P CA 1.477 64.274 63.100 -0.504 0.000 0.817 192 P CB 0.082 31.139 31.700 -1.071 0.000 0.785 193 E N -0.561 119.519 120.200 -0.200 0.000 2.268 193 E HA -0.075 4.283 4.350 0.013 0.000 0.195 193 E C 2.132 178.678 176.600 -0.089 0.000 0.995 193 E CA 0.658 56.989 56.400 -0.116 0.000 0.836 193 E CB -0.290 29.374 29.700 -0.061 0.000 0.763 193 E HN 0.341 nan 8.360 nan 0.000 0.491 194 I N 0.848 121.365 120.570 -0.088 0.000 2.556 194 I HA -0.001 4.177 4.170 0.013 0.000 0.251 194 I C 1.242 177.320 176.117 -0.065 0.000 1.105 194 I CA -0.195 61.068 61.300 -0.061 0.000 1.436 194 I CB -0.021 37.953 38.000 -0.043 0.000 1.139 194 I HN -0.049 nan 8.210 nan 0.000 0.438 195 A N 1.217 123.986 122.820 -0.083 0.000 2.547 195 A HA 0.145 4.473 4.320 0.013 0.000 0.233 195 A C 0.734 178.278 177.584 -0.067 0.000 1.067 195 A CA 0.304 52.297 52.037 -0.072 0.000 0.763 195 A CB -0.075 18.872 19.000 -0.088 0.000 1.007 195 A HN 0.457 nan 8.150 nan 0.000 0.506 196 S N 0.441 116.116 115.700 -0.042 0.000 2.655 196 S HA 0.225 4.703 4.470 0.013 0.000 0.265 196 S C 0.874 175.461 174.600 -0.022 0.000 1.240 196 S CA -0.039 58.144 58.200 -0.028 0.000 0.986 196 S CB 0.659 63.849 63.200 -0.016 0.000 0.985 196 S HN 0.677 nan 8.310 nan 0.000 0.562 197 E N 0.734 120.929 120.200 -0.008 0.000 2.070 197 E HA -0.143 4.215 4.350 0.013 0.000 0.197 197 E C 1.236 177.846 176.600 0.018 0.000 1.004 197 E CA 1.160 57.565 56.400 0.009 0.000 0.805 197 E CB -0.322 29.386 29.700 0.013 0.000 0.744 197 E HN 0.672 nan 8.360 nan 0.000 0.451 198 E N 0.464 120.671 120.200 0.012 0.000 2.405 198 E HA -0.074 4.283 4.350 0.013 0.000 0.194 198 E C 0.692 177.303 176.600 0.019 0.000 1.149 198 E CA 0.338 56.748 56.400 0.017 0.000 0.933 198 E CB 0.062 29.769 29.700 0.012 0.000 1.028 198 E HN 0.413 nan 8.360 nan 0.000 0.487 199 E N -0.996 119.214 120.200 0.017 0.000 3.155 199 E HA 0.132 4.489 4.350 0.013 0.000 0.208 199 E C 1.613 178.231 176.600 0.030 0.000 1.060 199 E CA -0.364 56.045 56.400 0.015 0.000 1.522 199 E CB 0.105 29.798 29.700 -0.011 0.000 1.433 199 E HN -0.011 nan 8.360 nan 0.000 0.709 200 R N 1.246 121.747 120.500 0.002 0.000 2.193 200 R HA -0.006 4.342 4.340 0.013 0.000 0.229 200 R C 1.693 178.126 176.300 0.221 0.000 1.110 200 R CA 0.821 56.941 56.100 0.034 0.000 0.988 200 R CB 0.048 30.319 30.300 -0.048 0.000 0.871 200 R HN -0.097 nan 8.270 nan 0.000 0.458 201 K N -0.643 119.835 120.400 0.130 0.000 2.356 201 K HA 0.094 4.422 4.320 0.013 0.000 0.195 201 K C 1.827 178.489 176.600 0.104 0.000 1.037 201 K CA 0.723 57.082 56.287 0.120 0.000 1.014 201 K CB 0.400 32.945 32.500 0.075 0.000 0.815 201 K HN 0.259 nan 8.250 nan 0.000 0.507 202 G N 0.683 109.540 108.800 0.095 0.000 2.453 202 G HA2 -0.125 3.842 3.960 0.013 0.000 0.215 202 G HA3 -0.125 3.842 3.960 0.013 0.000 0.215 202 G C 1.595 176.560 174.900 0.110 0.000 1.147 202 G CA 0.046 45.195 45.100 0.082 0.000 0.802 202 G HN 0.091 nan 8.290 nan 0.000 0.535 203 M N 0.347 120.036 119.600 0.148 0.000 2.067 203 M HA -0.060 4.428 4.480 0.013 0.000 0.260 203 M C 2.692 179.110 176.300 0.196 0.000 1.069 203 M CA 1.050 56.459 55.300 0.183 0.000 1.117 203 M CB -0.495 32.263 32.600 0.263 0.000 1.334 203 M HN 0.082 nan 8.290 nan 0.000 0.407 204 V N 0.833 120.872 119.914 0.209 0.000 2.252 204 V HA -0.319 3.809 4.120 0.013 0.000 0.249 204 V C 2.708 178.890 176.094 0.147 0.000 1.056 204 V CA 2.177 64.565 62.300 0.146 0.000 1.022 204 V CB -1.450 30.426 31.823 0.088 0.000 0.641 204 V HN 0.553 nan 8.190 nan 0.000 0.445 205 A N 0.100 122.985 122.820 0.109 0.000 1.892 205 A HA -0.255 4.073 4.320 0.013 0.000 0.218 205 A C 2.464 180.101 177.584 0.088 0.000 1.188 205 A CA 2.754 54.836 52.037 0.074 0.000 0.631 205 A CB -1.048 17.988 19.000 0.060 0.000 0.822 205 A HN 0.656 nan 8.150 nan 0.000 0.447 206 A N -1.566 121.325 122.820 0.118 0.000 1.883 206 A HA -0.233 4.094 4.320 0.013 0.000 0.217 206 A C 2.169 179.876 177.584 0.204 0.000 1.186 206 A CA 1.496 53.611 52.037 0.130 0.000 0.624 206 A CB -1.072 18.005 19.000 0.128 0.000 0.822 206 A HN 0.875 nan 8.150 nan 0.000 0.444 207 W N 0.425 121.708 121.300 -0.029 0.000 2.354 207 W HA -0.210 4.458 4.660 0.013 0.000 0.315 207 W C 2.708 179.188 176.519 -0.064 0.000 1.206 207 W CA 1.695 59.005 57.345 -0.058 0.000 1.290 207 W CB -0.164 29.245 29.460 -0.085 0.000 1.152 207 W HN 0.416 nan 8.180 nan 0.000 0.489 208 S N 0.443 116.130 115.700 -0.021 0.000 2.354 208 S HA -0.367 4.110 4.470 0.013 0.000 0.219 208 S C 1.824 176.328 174.600 -0.159 0.000 1.035 208 S CA 2.195 60.283 58.200 -0.187 0.000 1.037 208 S CB -0.853 62.296 63.200 -0.085 0.000 0.956 208 S HN 0.399 nan 8.310 nan 0.000 0.428 209 Q N 1.287 121.052 119.800 -0.059 0.000 2.152 209 Q HA -0.111 4.236 4.340 0.013 0.000 0.206 209 Q C 2.227 178.186 176.000 -0.067 0.000 0.985 209 Q CA 1.958 57.733 55.803 -0.046 0.000 0.863 209 Q CB -0.475 28.261 28.738 -0.004 0.000 0.904 209 Q HN 0.623 nan 8.270 nan 0.000 0.422 210 R N -0.619 119.848 120.500 -0.055 0.000 2.075 210 R HA -0.066 4.281 4.340 0.013 0.000 0.232 210 R C 2.134 178.314 176.300 -0.201 0.000 1.126 210 R CA 1.239 57.301 56.100 -0.062 0.000 0.963 210 R CB -0.283 30.057 30.300 0.067 0.000 0.858 210 R HN 0.381 nan 8.270 nan 0.000 0.435 211 L N 0.708 121.700 121.223 -0.386 0.000 2.265 211 L HA -0.175 4.172 4.340 0.013 0.000 0.215 211 L C 2.391 179.084 176.870 -0.296 0.000 1.117 211 L CA 1.193 55.736 54.840 -0.495 0.000 0.782 211 L CB -0.294 41.345 42.059 -0.700 0.000 0.914 211 L HN 0.343 nan 8.230 nan 0.000 0.441 212 Q N -0.848 118.835 119.800 -0.194 0.000 2.291 212 Q HA -0.181 4.167 4.340 0.013 0.000 0.206 212 Q C 1.677 177.642 176.000 -0.058 0.000 0.976 212 Q CA 1.855 57.597 55.803 -0.101 0.000 0.875 212 Q CB 0.038 28.735 28.738 -0.069 0.000 0.927 212 Q HN 0.561 nan 8.270 nan 0.000 0.450 213 T N -3.075 111.427 114.554 -0.087 0.000 3.170 213 T HA 0.104 4.462 4.350 0.013 0.000 0.288 213 T C 1.227 175.867 174.700 -0.100 0.000 0.992 213 T CA -0.349 61.727 62.100 -0.041 0.000 0.909 213 T CB 0.099 68.955 68.868 -0.020 0.000 1.133 213 T HN 0.060 nan 8.240 nan 0.000 0.530 214 I N 1.416 121.833 120.570 -0.254 0.000 2.181 214 I HA -0.126 4.051 4.170 0.013 0.000 0.247 214 I C 1.421 177.282 176.117 -0.427 0.000 1.081 214 I CA 1.410 62.458 61.300 -0.420 0.000 1.340 214 I CB -0.425 37.163 38.000 -0.688 0.000 1.036 214 I HN 0.534 nan 8.210 nan 0.000 0.417 215 W N 0.536 121.819 121.300 -0.029 0.000 2.825 215 W HA -0.056 4.611 4.660 0.012 0.000 0.243 215 W C 2.431 178.946 176.519 -0.007 0.000 1.293 215 W CA 0.585 57.920 57.345 -0.015 0.000 1.403 215 W CB -0.443 29.006 29.460 -0.019 0.000 1.134 215 W HN 0.100 nan 8.180 nan 0.000 0.666 216 K N 1.278 121.747 120.400 0.115 0.000 2.243 216 K HA -0.045 4.283 4.320 0.013 0.000 0.201 216 K C 0.330 176.959 176.600 0.048 0.000 1.051 216 K CA 0.594 56.929 56.287 0.081 0.000 0.970 216 K CB 0.023 32.552 32.500 0.048 0.000 0.755 216 K HN 0.131 nan 8.250 nan 0.000 0.465 217 E N 1.444 121.652 120.200 0.013 0.000 2.408 217 E HA 0.001 4.359 4.350 0.013 0.000 0.259 217 E C -0.414 176.198 176.600 0.020 0.000 1.110 217 E CA 0.263 56.665 56.400 0.004 0.000 0.929 217 E CB 0.685 30.367 29.700 -0.030 0.000 0.971 217 E HN 0.164 nan 8.360 nan 0.000 0.438 218 E N 1.980 122.189 120.200 0.014 0.000 2.227 218 E HA 0.330 4.688 4.350 0.013 0.000 0.268 218 E C -2.176 174.420 176.600 -0.007 0.000 0.907 218 E CA -2.046 54.363 56.400 0.015 0.000 0.786 218 E CB 1.247 30.958 29.700 0.018 0.000 1.191 218 E HN 0.336 nan 8.360 nan 0.000 0.411 219 P HA 0.193 nan 4.420 nan 0.000 0.272 219 P C 0.183 177.429 177.300 -0.091 0.000 1.240 219 P CA -0.272 62.796 63.100 -0.053 0.000 0.791 219 P CB 0.635 32.309 31.700 -0.044 0.000 0.978 220 I N -1.606 118.855 120.570 -0.182 0.000 2.834 220 I HA 0.490 4.668 4.170 0.013 0.000 0.305 220 I C -2.204 173.742 176.117 -0.285 0.000 1.008 220 I CA -2.882 58.246 61.300 -0.288 0.000 1.273 220 I CB 0.823 38.443 38.000 -0.634 0.000 1.432 220 I HN 0.120 nan 8.210 nan 0.000 0.557 221 P HA 0.147 nan 4.420 nan 0.000 0.283 221 P C -0.567 176.664 177.300 -0.116 0.000 1.412 221 P CA -0.275 62.770 63.100 -0.092 0.000 0.912 221 P CB 0.664 32.399 31.700 0.058 0.000 1.132 222 C N 5.320 124.560 119.300 -0.099 0.000 2.612 222 C HA 0.260 4.727 4.460 0.013 0.000 0.403 222 C C 0.960 176.176 174.990 0.376 0.000 1.056 222 C CA 0.402 59.483 59.018 0.106 0.000 1.256 222 C CB -2.318 25.444 27.740 0.036 0.000 1.741 222 C HN 0.690 nan 8.230 nan 0.000 0.542 223 T N 0.286 115.113 114.554 0.454 0.000 2.907 223 T HA 0.635 4.992 4.350 0.013 0.000 0.290 223 T C 0.910 175.898 174.700 0.480 0.000 1.066 223 T CA -0.075 62.287 62.100 0.436 0.000 1.012 223 T CB 1.607 70.674 68.868 0.331 0.000 1.184 223 T HN 0.358 nan 8.240 nan 0.000 0.522 224 A N -0.019 122.933 122.820 0.221 0.000 1.933 224 A HA -0.106 4.222 4.320 0.013 0.000 0.218 224 A C 2.153 179.779 177.584 0.070 0.000 1.175 224 A CA 1.757 53.751 52.037 -0.073 0.000 0.628 224 A CB -1.448 17.529 19.000 -0.038 0.000 0.814 224 A HN 1.060 nan 8.150 nan 0.000 0.444 225 H N -2.511 116.632 119.070 0.123 0.000 2.353 225 H HA -0.214 4.349 4.556 0.012 0.000 0.300 225 H C 2.031 177.422 175.328 0.104 0.000 1.090 225 H CA 2.045 58.158 56.048 0.108 0.000 1.327 225 H CB -0.306 29.520 29.762 0.107 0.000 1.383 225 H HN 0.708 nan 8.280 nan 0.000 0.508 226 W N 1.408 122.672 121.300 -0.060 0.000 2.358 226 W HA -0.202 4.465 4.660 0.012 0.000 0.303 226 W C 2.186 178.530 176.519 -0.292 0.000 1.208 226 W CA 2.199 59.452 57.345 -0.154 0.000 1.274 226 W CB -0.312 29.123 29.460 -0.042 0.000 1.138 226 W HN 0.340 nan 8.180 nan 0.000 0.515 227 H N -2.159 116.860 119.070 -0.085 0.000 2.343 227 H HA 0.032 4.596 4.556 0.014 0.000 0.303 227 H C 1.073 176.043 175.328 -0.597 0.000 1.068 227 H CA 2.073 57.843 56.048 -0.463 0.000 1.359 227 H CB -0.587 28.660 29.762 -0.859 0.000 1.402 227 H HN 0.057 nan 8.280 nan 0.000 0.515 228 F N -0.358 119.623 119.950 0.052 0.000 2.654 228 F HA 0.366 4.901 4.527 0.012 0.000 0.303 228 F C 1.693 177.446 175.800 -0.078 0.000 1.099 228 F CA 0.193 58.182 58.000 -0.018 0.000 1.270 228 F CB -0.020 38.850 39.000 -0.217 0.000 1.024 228 F HN 0.286 nan 8.300 nan 0.000 0.548 229 G N 0.615 109.331 108.800 -0.140 0.000 2.622 229 G HA2 -0.270 3.698 3.960 0.013 0.000 0.307 229 G HA3 -0.270 3.698 3.960 0.013 0.000 0.307 229 G C 0.012 174.914 174.900 0.004 0.000 1.226 229 G CA 0.612 45.557 45.100 -0.258 0.000 0.997 229 G HN 0.406 nan 8.290 nan 0.000 0.551 230 Q N 0.000 119.854 119.800 0.090 0.000 2.315 230 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 230 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 230 Q CB 0.000 28.836 28.738 0.164 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481