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 3g5m_1_B 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 0.000 177.408 177.584 -0.294 0.000 1.274 1 A CA 0.000 51.883 52.037 -0.258 0.000 0.836 1 A CB 0.000 18.814 19.000 -0.310 0.000 0.831 2 G N 1.116 109.762 108.800 -0.257 0.000 2.821 2 G HA2 0.491 4.457 3.960 0.010 0.000 0.289 2 G HA3 0.491 4.457 3.960 0.010 0.000 0.289 2 G C -0.327 174.418 174.900 -0.259 0.000 0.771 2 G CA 0.214 45.192 45.100 -0.203 0.000 1.908 2 G HN 0.459 nan 8.290 nan 0.000 0.539 3 K N 1.067 121.296 120.400 -0.286 0.000 2.508 3 K HA 0.415 4.741 4.320 0.010 0.000 0.260 3 K C -0.570 175.970 176.600 -0.099 0.000 0.949 3 K CA -0.772 55.328 56.287 -0.312 0.000 0.834 3 K CB 2.906 34.914 32.500 -0.821 0.000 1.365 3 K HN 0.265 nan 8.250 nan 0.000 0.437 4 K N 1.004 121.409 120.400 0.008 0.000 2.221 4 K HA 0.569 4.895 4.320 0.010 0.000 0.258 4 K C -0.775 175.922 176.600 0.161 0.000 0.944 4 K CA -0.825 55.506 56.287 0.074 0.000 0.823 4 K CB 2.002 34.542 32.500 0.066 0.000 1.113 4 K HN 0.168 nan 8.250 nan 0.000 0.431 5 V N 3.774 123.776 119.914 0.148 0.000 2.540 5 V HA 0.370 4.496 4.120 0.010 0.000 0.302 5 V C -1.086 175.049 176.094 0.069 0.000 1.035 5 V CA -1.006 61.380 62.300 0.143 0.000 0.873 5 V CB 1.666 33.576 31.823 0.145 0.000 0.992 5 V HN 0.541 nan 8.190 nan 0.000 0.428 6 L N 6.422 127.667 121.223 0.036 0.000 2.313 6 L HA 0.676 5.022 4.340 0.010 0.000 0.283 6 L C -0.684 176.112 176.870 -0.124 0.000 1.013 6 L CA 0.112 54.940 54.840 -0.020 0.000 0.816 6 L CB 1.266 43.333 42.059 0.013 0.000 1.236 6 L HN 0.560 nan 8.230 nan 0.000 0.419 7 I N 5.962 126.459 120.570 -0.122 0.000 2.330 7 I HA 0.341 4.517 4.170 0.010 0.000 0.289 7 I C -0.663 175.321 176.117 -0.223 0.000 1.001 7 I CA -0.801 60.400 61.300 -0.165 0.000 1.193 7 I CB 1.672 39.630 38.000 -0.069 0.000 1.345 7 I HN 0.271 nan 8.210 nan 0.000 0.461 8 V N 7.365 127.021 119.914 -0.430 0.000 2.348 8 V HA 0.205 4.331 4.120 0.010 0.000 0.270 8 V C -0.696 175.284 176.094 -0.190 0.000 1.037 8 V CA -0.596 61.409 62.300 -0.492 0.000 0.872 8 V CB 0.738 31.928 31.823 -1.055 0.000 1.002 8 V HN 0.485 nan 8.190 nan 0.000 0.464 9 Y N 4.458 124.634 120.300 -0.206 0.000 2.364 9 Y HA 0.733 5.290 4.550 0.011 0.000 0.340 9 Y C -0.014 175.877 175.900 -0.016 0.000 0.975 9 Y CA -1.142 56.921 58.100 -0.062 0.000 1.089 9 Y CB 1.833 40.276 38.460 -0.027 0.000 1.192 9 Y HN 0.590 nan 8.280 nan 0.000 0.454 10 A N 6.534 129.071 122.820 -0.471 0.000 3.030 10 A HA 0.451 4.777 4.320 0.010 0.000 0.335 10 A C -1.641 175.815 177.584 -0.212 0.000 1.089 10 A CA -0.314 51.521 52.037 -0.336 0.000 0.807 10 A CB -0.163 18.695 19.000 -0.237 0.000 1.099 10 A HN 0.837 nan 8.150 nan 0.000 0.474 11 H N 0.594 119.371 119.070 -0.489 0.000 3.038 11 H HA 0.296 4.858 4.556 0.011 0.000 0.362 11 H C -0.084 175.097 175.328 -0.244 0.000 1.167 11 H CA -0.253 55.627 56.048 -0.280 0.000 1.197 11 H CB 1.943 31.549 29.762 -0.259 0.000 1.840 11 H HN 0.446 nan 8.280 nan 0.000 0.540 12 Q N 1.207 120.770 119.800 -0.394 0.000 2.311 12 Q HA 0.004 4.350 4.340 0.010 0.000 0.203 12 Q C -0.090 175.951 176.000 0.068 0.000 0.954 12 Q CA 0.733 56.326 55.803 -0.350 0.000 0.885 12 Q CB 0.512 28.928 28.738 -0.535 0.000 0.963 12 Q HN 0.341 nan 8.270 nan 0.000 0.471 13 E N 0.228 120.635 120.200 0.344 0.000 2.145 13 E HA 0.200 4.556 4.350 0.010 0.000 0.262 13 E C -2.210 174.489 176.600 0.165 0.000 0.883 13 E CA -2.729 53.801 56.400 0.216 0.000 0.748 13 E CB 1.205 31.033 29.700 0.213 0.000 1.140 13 E HN -0.187 nan 8.360 nan 0.000 0.417 14 P HA -0.131 nan 4.420 nan 0.000 0.218 14 P C 0.146 177.465 177.300 0.031 0.000 1.148 14 P CA 1.232 64.392 63.100 0.100 0.000 0.822 14 P CB 0.262 32.006 31.700 0.073 0.000 0.784 15 K N -0.126 120.289 120.400 0.025 0.000 2.487 15 K HA 0.078 4.404 4.320 0.010 0.000 0.192 15 K C 0.947 177.538 176.600 -0.014 0.000 1.027 15 K CA 0.066 56.356 56.287 0.006 0.000 1.054 15 K CB -0.188 32.324 32.500 0.020 0.000 0.824 15 K HN 0.279 nan 8.250 nan 0.000 0.510 16 S N -0.256 115.400 115.700 -0.073 0.000 2.617 16 S HA 0.053 4.529 4.470 0.010 0.000 0.259 16 S C 0.928 175.484 174.600 -0.073 0.000 1.301 16 S CA -0.738 57.373 58.200 -0.148 0.000 0.984 16 S CB 0.373 63.176 63.200 -0.661 0.000 0.954 16 S HN 0.180 nan 8.310 nan 0.000 0.572 17 F N 1.621 121.478 119.950 -0.155 0.000 2.126 17 F HA -0.129 4.404 4.527 0.010 0.000 0.299 17 F C 2.281 178.014 175.800 -0.113 0.000 1.096 17 F CA 1.966 59.903 58.000 -0.104 0.000 1.255 17 F CB -0.631 38.323 39.000 -0.077 0.000 0.997 17 F HN 0.636 nan 8.300 nan 0.000 0.479 18 N N 0.260 118.908 118.700 -0.086 0.000 2.104 18 N HA -0.164 4.583 4.740 0.010 0.000 0.190 18 N C 2.113 177.636 175.510 0.021 0.000 1.024 18 N CA 1.328 54.349 53.050 -0.049 0.000 0.853 18 N CB -0.833 37.702 38.487 0.080 0.000 1.008 18 N HN 0.465 nan 8.380 nan 0.000 0.424 19 G N 0.622 109.417 108.800 -0.008 0.000 2.446 19 G HA2 -0.234 3.732 3.960 0.010 0.000 0.217 19 G HA3 -0.234 3.732 3.960 0.010 0.000 0.217 19 G C 1.765 176.569 174.900 -0.159 0.000 1.168 19 G CA 0.986 46.062 45.100 -0.040 0.000 0.771 19 G HN 0.253 nan 8.290 nan 0.000 0.551 20 S N 0.447 116.040 115.700 -0.179 0.000 2.370 20 S HA -0.032 4.444 4.470 0.010 0.000 0.226 20 S C 2.312 176.792 174.600 -0.201 0.000 1.033 20 S CA 0.970 59.050 58.200 -0.198 0.000 1.011 20 S CB -0.257 62.796 63.200 -0.244 0.000 0.852 20 S HN 0.321 nan 8.310 nan 0.000 0.457 21 L N 1.328 122.384 121.223 -0.278 0.000 2.093 21 L HA -0.090 4.256 4.340 0.010 0.000 0.208 21 L C 2.719 179.618 176.870 0.048 0.000 1.085 21 L CA 1.103 55.858 54.840 -0.141 0.000 0.755 21 L CB -0.467 41.363 42.059 -0.382 0.000 0.904 21 L HN 0.232 nan 8.230 nan 0.000 0.435 22 K N 0.529 120.881 120.400 -0.079 0.000 2.057 22 K HA -0.171 4.155 4.320 0.010 0.000 0.207 22 K C 1.739 178.262 176.600 -0.128 0.000 1.049 22 K CA 1.516 57.724 56.287 -0.133 0.000 0.931 22 K CB -0.123 32.067 32.500 -0.516 0.000 0.714 22 K HN 0.301 nan 8.250 nan 0.000 0.440 23 N N 1.117 119.725 118.700 -0.153 0.000 2.216 23 N HA -0.127 4.619 4.740 0.010 0.000 0.183 23 N C 1.859 177.318 175.510 -0.085 0.000 1.017 23 N CA 1.409 54.383 53.050 -0.126 0.000 0.861 23 N CB -0.319 38.097 38.487 -0.119 0.000 0.986 23 N HN 0.263 nan 8.380 nan 0.000 0.428 24 V N -0.779 119.099 119.914 -0.059 0.000 2.515 24 V HA 0.020 4.146 4.120 0.010 0.000 0.250 24 V C 2.206 178.224 176.094 -0.126 0.000 1.058 24 V CA 1.632 63.891 62.300 -0.068 0.000 1.064 24 V CB -0.999 30.802 31.823 -0.037 0.000 0.675 24 V HN 0.160 nan 8.190 nan 0.000 0.461 25 A N 0.526 123.293 122.820 -0.089 0.000 1.877 25 A HA -0.083 4.243 4.320 0.010 0.000 0.216 25 A C 2.401 179.910 177.584 -0.125 0.000 1.186 25 A CA 2.299 54.233 52.037 -0.172 0.000 0.620 25 A CB -0.987 18.018 19.000 0.008 0.000 0.822 25 A HN 0.485 nan 8.150 nan 0.000 0.443 26 V N 0.662 120.525 119.914 -0.085 0.000 2.343 26 V HA -0.253 3.873 4.120 0.010 0.000 0.247 26 V C 2.226 178.278 176.094 -0.069 0.000 1.051 26 V CA 2.349 64.606 62.300 -0.071 0.000 1.036 26 V CB -0.866 30.911 31.823 -0.076 0.000 0.654 26 V HN 0.498 nan 8.190 nan 0.000 0.451 27 D N -0.271 120.082 120.400 -0.078 0.000 2.092 27 D HA -0.189 4.457 4.640 0.010 0.000 0.193 27 D C 2.220 178.476 176.300 -0.072 0.000 0.994 27 D CA 1.712 55.672 54.000 -0.068 0.000 0.828 27 D CB -0.184 40.575 40.800 -0.068 0.000 0.963 27 D HN 0.505 nan 8.370 nan 0.000 0.450 28 E N 0.462 120.598 120.200 -0.106 0.000 2.072 28 E HA -0.055 4.301 4.350 0.010 0.000 0.190 28 E C 2.204 178.759 176.600 -0.075 0.000 0.982 28 E CA 0.690 57.023 56.400 -0.111 0.000 0.803 28 E CB -0.396 29.193 29.700 -0.186 0.000 0.755 28 E HN 0.236 nan 8.360 nan 0.000 0.453 29 L N 0.068 121.247 121.223 -0.074 0.000 2.093 29 L HA -0.090 4.256 4.340 0.010 0.000 0.208 29 L C 2.630 179.509 176.870 0.014 0.000 1.085 29 L CA 1.225 56.065 54.840 -0.000 0.000 0.755 29 L CB -0.563 41.504 42.059 0.013 0.000 0.904 29 L HN 0.170 nan 8.230 nan 0.000 0.435 30 S N 0.075 115.766 115.700 -0.013 0.000 2.356 30 S HA -0.252 4.224 4.470 0.010 0.000 0.223 30 S C 2.239 176.831 174.600 -0.014 0.000 1.032 30 S CA 1.376 59.569 58.200 -0.012 0.000 1.005 30 S CB -0.210 62.977 63.200 -0.022 0.000 0.867 30 S HN 0.319 nan 8.310 nan 0.000 0.449 31 R N 0.405 120.893 120.500 -0.021 0.000 2.105 31 R HA -0.104 4.242 4.340 0.010 0.000 0.239 31 R C 2.291 178.584 176.300 -0.011 0.000 1.135 31 R CA 1.906 57.994 56.100 -0.020 0.000 0.967 31 R CB -0.348 29.935 30.300 -0.028 0.000 0.861 31 R HN 0.575 nan 8.270 nan 0.000 0.442 32 Q N -1.294 118.507 119.800 0.001 0.000 2.436 32 Q HA 0.011 4.357 4.340 0.010 0.000 0.209 32 Q C 0.914 176.910 176.000 -0.007 0.000 0.965 32 Q CA 0.743 56.554 55.803 0.013 0.000 0.910 32 Q CB 0.435 29.213 28.738 0.067 0.000 0.980 32 Q HN 0.709 nan 8.270 nan 0.000 0.491 33 G N -0.139 108.654 108.800 -0.010 0.000 2.157 33 G HA2 -0.261 3.705 3.960 0.010 0.000 0.239 33 G HA3 -0.261 3.705 3.960 0.010 0.000 0.239 33 G C 0.187 175.068 174.900 -0.032 0.000 0.982 33 G CA -0.158 44.926 45.100 -0.026 0.000 0.650 33 G HN 0.364 nan 8.290 nan 0.000 0.527 34 C N 1.304 120.600 119.300 -0.007 0.000 2.657 34 C HA 0.610 5.076 4.460 0.010 0.000 0.404 34 C C 1.268 176.262 174.990 0.008 0.000 1.291 34 C CA 0.138 59.155 59.018 -0.002 0.000 2.218 34 C CB 0.677 28.477 27.740 0.102 0.000 2.687 34 C HN 0.511 nan 8.230 nan 0.000 0.634 35 T N 2.232 116.789 114.554 0.006 0.000 2.794 35 T HA 0.454 4.810 4.350 0.010 0.000 0.296 35 T C -0.224 174.497 174.700 0.036 0.000 0.949 35 T CA -0.073 62.035 62.100 0.015 0.000 1.101 35 T CB 0.432 69.305 68.868 0.009 0.000 0.905 35 T HN 0.491 nan 8.240 nan 0.000 0.516 36 V N 3.881 123.810 119.914 0.026 0.000 2.638 36 V HA 0.548 4.674 4.120 0.010 0.000 0.306 36 V C 0.019 176.123 176.094 0.017 0.000 1.052 36 V CA -0.823 61.492 62.300 0.025 0.000 0.885 36 V CB 2.296 34.125 31.823 0.010 0.000 0.999 36 V HN 0.936 nan 8.190 nan 0.000 0.424 37 T N 3.666 118.231 114.554 0.019 0.000 2.863 37 T HA 0.705 5.061 4.350 0.010 0.000 0.285 37 T C -0.690 174.010 174.700 -0.000 0.000 1.009 37 T CA -0.504 61.608 62.100 0.019 0.000 0.989 37 T CB 1.992 70.884 68.868 0.041 0.000 1.004 37 T HN 0.365 nan 8.240 nan 0.000 0.455 38 V N 2.189 122.102 119.914 -0.001 0.000 2.540 38 V HA 0.493 4.619 4.120 0.010 0.000 0.302 38 V C -0.111 175.994 176.094 0.018 0.000 1.035 38 V CA -0.793 61.498 62.300 -0.014 0.000 0.873 38 V CB 2.150 33.952 31.823 -0.036 0.000 0.992 38 V HN 0.941 nan 8.190 nan 0.000 0.428 39 S N 2.984 118.684 115.700 0.000 0.000 2.434 39 S HA 0.220 4.696 4.470 0.010 0.000 0.318 39 S C -0.332 174.298 174.600 0.048 0.000 1.062 39 S CA -0.353 57.860 58.200 0.021 0.000 1.116 39 S CB 0.224 63.411 63.200 -0.021 0.000 0.977 39 S HN 0.830 nan 8.310 nan 0.000 0.480 40 D N 4.112 124.593 120.400 0.136 0.000 2.441 40 D HA 0.183 4.829 4.640 0.010 0.000 0.221 40 D C 1.066 177.463 176.300 0.160 0.000 1.156 40 D CA -0.366 53.797 54.000 0.271 0.000 0.896 40 D CB 0.279 41.261 40.800 0.304 0.000 1.028 40 D HN 0.388 nan 8.370 nan 0.000 0.509 41 L N 3.028 124.264 121.223 0.022 0.000 2.046 41 L HA -0.201 4.145 4.340 0.010 0.000 0.208 41 L C 1.630 178.515 176.870 0.026 0.000 1.077 41 L CA 0.897 55.716 54.840 -0.035 0.000 0.747 41 L CB -0.469 41.441 42.059 -0.249 0.000 0.896 41 L HN 0.435 nan 8.230 nan 0.000 0.432 42 Y N 0.042 120.376 120.300 0.056 0.000 2.242 42 Y HA -0.172 4.384 4.550 0.010 0.000 0.291 42 Y C 2.655 178.615 175.900 0.100 0.000 1.137 42 Y CA 1.112 59.255 58.100 0.070 0.000 1.181 42 Y CB -0.604 37.870 38.460 0.023 0.000 0.989 42 Y HN 0.112 nan 8.280 nan 0.000 0.527 43 A N -0.381 122.600 122.820 0.268 0.000 1.968 43 A HA -0.142 4.184 4.320 0.010 0.000 0.217 43 A C 2.037 179.724 177.584 0.171 0.000 1.169 43 A CA 1.394 53.553 52.037 0.203 0.000 0.638 43 A CB -0.714 18.401 19.000 0.191 0.000 0.812 43 A HN 0.458 nan 8.150 nan 0.000 0.446 44 M N -1.048 118.660 119.600 0.182 0.000 2.619 44 M HA 0.027 4.513 4.480 0.010 0.000 0.251 44 M C 0.691 177.092 176.300 0.169 0.000 1.106 44 M CA 0.354 55.762 55.300 0.180 0.000 1.086 44 M CB -0.230 32.511 32.600 0.235 0.000 1.465 44 M HN 0.428 nan 8.290 nan 0.000 0.506 45 N N 1.150 119.951 118.700 0.168 0.000 2.714 45 N HA -0.240 4.506 4.740 0.010 0.000 0.252 45 N C -0.756 174.825 175.510 0.119 0.000 1.014 45 N CA 0.212 53.344 53.050 0.138 0.000 0.735 45 N CB -1.216 37.328 38.487 0.096 0.000 0.924 45 N HN 0.327 nan 8.380 nan 0.000 0.540 46 F N 0.949 120.918 119.950 0.031 0.000 2.608 46 F HA 0.108 4.640 4.527 0.009 0.000 0.380 46 F C 1.033 176.849 175.800 0.026 0.000 1.083 46 F CA -0.236 57.788 58.000 0.041 0.000 1.266 46 F CB 0.514 39.548 39.000 0.056 0.000 1.076 46 F HN 0.232 nan 8.300 nan 0.000 0.574 47 E N 8.169 127.955 120.200 -0.690 0.000 2.217 47 E HA 0.219 4.575 4.350 0.010 0.000 0.279 47 E C -2.319 174.096 176.600 -0.309 0.000 1.068 47 E CA -1.956 54.203 56.400 -0.402 0.000 0.882 47 E CB 1.088 30.555 29.700 -0.389 0.000 1.039 47 E HN 0.310 nan 8.360 nan 0.000 0.418 48 P HA 0.107 nan 4.420 nan 0.000 0.239 48 P C -0.593 176.710 177.300 0.006 0.000 1.188 48 P CA 0.210 63.353 63.100 0.072 0.000 0.794 48 P CB 0.442 32.192 31.700 0.084 0.000 0.937 49 R N 0.749 121.222 120.500 -0.045 0.000 2.340 49 R HA 0.533 4.879 4.340 0.010 0.000 0.300 49 R C 0.161 176.393 176.300 -0.113 0.000 1.069 49 R CA -0.476 55.583 56.100 -0.069 0.000 0.984 49 R CB 0.577 30.842 30.300 -0.059 0.000 1.003 49 R HN -0.039 nan 8.270 nan 0.000 0.459 50 A N 2.828 125.507 122.820 -0.234 0.000 2.415 50 A HA 0.285 4.611 4.320 0.010 0.000 0.309 50 A C 0.277 177.650 177.584 -0.353 0.000 1.356 50 A CA -0.217 51.472 52.037 -0.579 0.000 0.998 50 A CB -0.086 18.227 19.000 -1.145 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.389 113.182 114.554 0.028 0.000 2.804 51 T HA 0.480 4.836 4.350 0.010 0.000 0.290 51 T C 0.379 175.204 174.700 0.209 0.000 1.099 51 T CA 0.079 62.236 62.100 0.096 0.000 1.011 51 T CB 1.369 70.223 68.868 -0.023 0.000 1.291 51 T HN 0.404 nan 8.240 nan 0.000 0.523 52 D N -0.383 119.896 120.400 -0.201 0.000 2.371 52 D HA -0.005 4.641 4.640 0.010 0.000 0.221 52 D C 1.260 177.502 176.300 -0.096 0.000 0.986 52 D CA 0.286 54.068 54.000 -0.362 0.000 0.899 52 D CB -0.096 40.098 40.800 -1.011 0.000 0.902 52 D HN 0.331 nan 8.370 nan 0.000 0.530 53 K N 0.457 120.829 120.400 -0.046 0.000 2.439 53 K HA -0.033 4.293 4.320 0.010 0.000 0.197 53 K C 0.634 177.248 176.600 0.023 0.000 1.041 53 K CA 0.428 56.702 56.287 -0.022 0.000 0.970 53 K CB -0.024 32.457 32.500 -0.031 0.000 0.773 53 K HN 0.235 nan 8.250 nan 0.000 0.479 54 D N 0.164 120.619 120.400 0.092 0.000 2.355 54 D HA 0.035 4.681 4.640 0.010 0.000 0.218 54 D C 0.033 176.369 176.300 0.060 0.000 1.004 54 D CA 0.346 54.407 54.000 0.102 0.000 0.880 54 D CB 0.207 41.144 40.800 0.229 0.000 0.911 54 D HN 0.118 nan 8.370 nan 0.000 0.528 55 I N -0.016 120.589 120.570 0.060 0.000 2.433 55 I HA 0.113 4.289 4.170 0.010 0.000 0.292 55 I C 1.303 177.432 176.117 0.020 0.000 1.001 55 I CA -0.275 61.048 61.300 0.039 0.000 1.119 55 I CB 2.196 40.239 38.000 0.071 0.000 1.289 55 I HN -0.266 nan 8.210 nan 0.000 0.438 56 T N 0.324 114.882 114.554 0.006 0.000 3.023 56 T HA 0.369 4.725 4.350 0.010 0.000 0.253 56 T C 0.737 175.434 174.700 -0.004 0.000 1.038 56 T CA 0.117 62.216 62.100 -0.003 0.000 0.962 56 T CB 0.065 68.928 68.868 -0.009 0.000 1.018 56 T HN 0.630 nan 8.240 nan 0.000 0.521 57 G N 0.905 109.704 108.800 -0.002 0.000 2.828 57 G HA2 0.513 4.479 3.960 0.010 0.000 0.244 57 G HA3 0.513 4.479 3.960 0.010 0.000 0.244 57 G C -0.666 174.237 174.900 0.004 0.000 1.365 57 G CA -0.686 44.412 45.100 -0.004 0.000 1.041 57 G HN 0.210 nan 8.290 nan 0.000 0.560 58 T N 1.217 115.772 114.554 0.001 0.000 2.867 58 T HA 0.207 4.563 4.350 0.010 0.000 0.297 58 T C 0.637 175.348 174.700 0.018 0.000 0.989 58 T CA 0.198 62.302 62.100 0.008 0.000 1.159 58 T CB 0.113 68.981 68.868 0.001 0.000 0.928 58 T HN 0.227 nan 8.240 nan 0.000 0.538 59 L N 2.653 123.899 121.223 0.039 0.000 2.452 59 L HA 0.124 4.470 4.340 0.010 0.000 0.267 59 L C 1.961 178.851 176.870 0.032 0.000 1.188 59 L CA -0.326 54.550 54.840 0.060 0.000 0.821 59 L CB 0.331 42.462 42.059 0.121 0.000 1.102 59 L HN 0.641 nan 8.230 nan 0.000 0.470 60 S N 0.658 116.367 115.700 0.016 0.000 2.359 60 S HA -0.143 4.333 4.470 0.010 0.000 0.224 60 S C 0.867 175.473 174.600 0.010 0.000 1.035 60 S CA 1.508 59.707 58.200 -0.001 0.000 1.018 60 S CB -0.187 63.000 63.200 -0.021 0.000 0.876 60 S HN 0.712 nan 8.310 nan 0.000 0.448 61 N N 0.162 118.878 118.700 0.025 0.000 2.690 61 N HA 0.260 5.006 4.740 0.010 0.000 0.255 61 N C -2.392 173.161 175.510 0.071 0.000 1.195 61 N CA -1.905 51.165 53.050 0.033 0.000 0.790 61 N CB 1.463 39.959 38.487 0.016 0.000 1.216 61 N HN 0.019 nan 8.380 nan 0.000 0.528 62 P HA -0.089 nan 4.420 nan 0.000 0.226 62 P C 0.824 178.172 177.300 0.080 0.000 1.153 62 P CA 0.737 63.888 63.100 0.085 0.000 0.777 62 P CB 0.698 32.429 31.700 0.052 0.000 0.794 63 E N 0.392 120.629 120.200 0.062 0.000 2.107 63 E HA -0.008 4.348 4.350 0.010 0.000 0.191 63 E C -0.218 176.424 176.600 0.070 0.000 0.982 63 E CA 0.806 57.238 56.400 0.053 0.000 0.809 63 E CB 0.339 30.061 29.700 0.036 0.000 0.756 63 E HN 0.013 nan 8.360 nan 0.000 0.459 64 V N 1.809 121.773 119.914 0.082 0.000 2.532 64 V HA 0.199 4.325 4.120 0.010 0.000 0.294 64 V C -0.868 175.299 176.094 0.121 0.000 1.036 64 V CA -0.790 61.566 62.300 0.093 0.000 0.876 64 V CB 1.096 32.950 31.823 0.052 0.000 1.012 64 V HN 0.142 nan 8.190 nan 0.000 0.432 65 F N 5.400 125.369 119.950 0.031 0.000 2.445 65 F HA 0.518 5.046 4.527 0.001 0.000 0.359 65 F C 0.307 176.142 175.800 0.059 0.000 1.101 65 F CA 0.045 58.071 58.000 0.043 0.000 1.177 65 F CB 0.629 39.659 39.000 0.050 0.000 1.110 65 F HN 0.566 nan 8.300 nan 0.000 0.522 66 N N 6.107 124.424 118.700 -0.638 0.000 2.483 66 N HA 0.022 4.768 4.740 0.010 0.000 0.267 66 N C 0.274 175.369 175.510 -0.691 0.000 0.998 66 N CA -0.372 52.406 53.050 -0.453 0.000 0.918 66 N CB 0.622 38.990 38.487 -0.199 0.000 1.215 66 N HN 0.821 nan 8.380 nan 0.000 0.500 67 Y N 3.866 123.743 120.300 -0.704 0.000 2.128 67 Y HA -0.056 4.498 4.550 0.005 0.000 0.284 67 Y C 1.992 177.773 175.900 -0.199 0.000 1.154 67 Y CA 2.575 60.395 58.100 -0.467 0.000 1.149 67 Y CB -0.266 38.143 38.460 -0.085 0.000 0.976 67 Y HN 0.646 nan 8.280 nan 0.000 0.505 68 G N -0.788 107.984 108.800 -0.047 0.000 2.421 68 G HA2 -0.235 3.731 3.960 0.010 0.000 0.216 68 G HA3 -0.235 3.731 3.960 0.010 0.000 0.216 68 G C 1.747 176.600 174.900 -0.078 0.000 1.171 68 G CA 1.336 46.421 45.100 -0.025 0.000 0.775 68 G HN 0.355 nan 8.290 nan 0.000 0.543 69 V N 0.847 120.705 119.914 -0.094 0.000 2.295 69 V HA -0.148 3.978 4.120 0.010 0.000 0.246 69 V C 2.866 178.903 176.094 -0.094 0.000 1.049 69 V CA 2.106 64.373 62.300 -0.054 0.000 1.024 69 V CB -0.322 31.456 31.823 -0.074 0.000 0.648 69 V HN 0.329 nan 8.190 nan 0.000 0.447 70 E N 0.511 120.585 120.200 -0.209 0.000 2.072 70 E HA -0.170 4.186 4.350 0.010 0.000 0.191 70 E C 2.417 178.927 176.600 -0.151 0.000 0.985 70 E CA 1.957 58.258 56.400 -0.166 0.000 0.801 70 E CB -0.696 28.902 29.700 -0.170 0.000 0.750 70 E HN 0.825 nan 8.360 nan 0.000 0.452 71 T N -1.758 112.626 114.554 -0.283 0.000 2.904 71 T HA -0.155 4.201 4.350 0.010 0.000 0.267 71 T C 1.924 176.613 174.700 -0.019 0.000 1.059 71 T CA 1.421 63.387 62.100 -0.223 0.000 1.137 71 T CB -0.493 68.102 68.868 -0.455 0.000 0.879 71 T HN 0.333 nan 8.240 nan 0.000 0.467 72 H N 1.153 120.150 119.070 -0.122 0.000 2.321 72 H HA -0.076 4.485 4.556 0.008 0.000 0.300 72 H C 2.184 177.514 175.328 0.003 0.000 1.087 72 H CA 1.433 57.442 56.048 -0.064 0.000 1.319 72 H CB 0.146 29.856 29.762 -0.087 0.000 1.379 72 H HN 0.311 nan 8.280 nan 0.000 0.501 73 E N 0.464 120.615 120.200 -0.082 0.000 2.152 73 E HA -0.083 4.273 4.350 0.010 0.000 0.192 73 E C 2.316 178.879 176.600 -0.062 0.000 0.983 73 E CA 0.732 57.048 56.400 -0.139 0.000 0.818 73 E CB -0.238 29.387 29.700 -0.125 0.000 0.758 73 E HN 0.561 nan 8.360 nan 0.000 0.467 74 A N 0.777 123.582 122.820 -0.025 0.000 1.930 74 A HA -0.197 4.129 4.320 0.010 0.000 0.217 74 A C 2.113 179.698 177.584 0.002 0.000 1.175 74 A CA 1.265 53.292 52.037 -0.017 0.000 0.627 74 A CB -0.731 18.262 19.000 -0.012 0.000 0.815 74 A HN 0.319 nan 8.150 nan 0.000 0.443 75 Y N 0.898 121.170 120.300 -0.047 0.000 2.114 75 Y HA -0.197 4.359 4.550 0.010 0.000 0.284 75 Y C 2.213 178.100 175.900 -0.021 0.000 1.143 75 Y CA 2.248 60.334 58.100 -0.023 0.000 1.135 75 Y CB -0.298 38.175 38.460 0.022 0.000 0.980 75 Y HN 0.254 nan 8.280 nan 0.000 0.499 76 K N -0.458 119.915 120.400 -0.044 0.000 2.063 76 K HA -0.213 4.113 4.320 0.010 0.000 0.208 76 K C 1.849 178.346 176.600 -0.171 0.000 1.048 76 K CA 1.658 57.864 56.287 -0.136 0.000 0.928 76 K CB -0.155 32.291 32.500 -0.091 0.000 0.713 76 K HN 0.412 nan 8.250 nan 0.000 0.442 77 Q N 0.292 120.013 119.800 -0.132 0.000 2.451 77 Q HA 0.049 4.395 4.340 0.010 0.000 0.206 77 Q C -0.273 175.657 176.000 -0.116 0.000 0.947 77 Q CA 0.224 55.962 55.803 -0.108 0.000 0.937 77 Q CB 0.394 29.087 28.738 -0.076 0.000 1.025 77 Q HN 0.256 nan 8.270 nan 0.000 0.511 78 R N 0.515 120.920 120.500 -0.158 0.000 3.336 78 R HA -0.113 4.233 4.340 0.010 0.000 0.260 78 R C -0.074 176.178 176.300 -0.081 0.000 1.032 78 R CA 0.778 56.795 56.100 -0.139 0.000 0.693 78 R CB -2.828 27.393 30.300 -0.131 0.000 1.134 78 R HN 0.301 nan 8.270 nan 0.000 0.433 79 S N -1.379 114.285 115.700 -0.061 0.000 2.741 79 S HA 0.319 4.795 4.470 0.010 0.000 0.247 79 S C 0.497 175.084 174.600 -0.021 0.000 1.050 79 S CA -0.741 57.437 58.200 -0.037 0.000 1.025 79 S CB 0.498 63.681 63.200 -0.030 0.000 0.897 79 S HN 0.250 nan 8.310 nan 0.000 0.508 80 L N 2.214 123.425 121.223 -0.019 0.000 2.436 80 L HA 0.583 4.929 4.340 0.010 0.000 0.265 80 L C 1.017 177.883 176.870 -0.006 0.000 1.168 80 L CA -0.617 54.221 54.840 -0.003 0.000 0.815 80 L CB 0.577 42.646 42.059 0.017 0.000 1.109 80 L HN 0.417 nan 8.230 nan 0.000 0.462 81 A N 1.359 124.179 122.820 0.001 0.000 2.520 81 A HA 0.080 4.406 4.320 0.010 0.000 0.235 81 A C 1.271 178.851 177.584 -0.008 0.000 1.065 81 A CA 0.445 52.478 52.037 -0.005 0.000 0.764 81 A CB 0.235 19.231 19.000 -0.006 0.000 1.002 81 A HN 0.925 nan 8.150 nan 0.000 0.502 82 S N 0.768 116.463 115.700 -0.007 0.000 2.428 82 S HA -0.164 4.312 4.470 0.010 0.000 0.230 82 S C 1.264 175.872 174.600 0.013 0.000 1.014 82 S CA 1.267 59.466 58.200 -0.001 0.000 0.957 82 S CB -0.414 62.786 63.200 0.001 0.000 0.784 82 S HN 0.860 nan 8.310 nan 0.000 0.499 83 D N 2.192 122.598 120.400 0.011 0.000 2.178 83 D HA -0.120 4.526 4.640 0.010 0.000 0.201 83 D C 1.847 178.202 176.300 0.090 0.000 0.980 83 D CA 0.972 55.002 54.000 0.049 0.000 0.842 83 D CB -0.639 40.153 40.800 -0.013 0.000 0.948 83 D HN 0.558 nan 8.370 nan 0.000 0.472 84 I N 1.086 121.673 120.570 0.029 0.000 2.233 84 I HA -0.198 3.978 4.170 0.010 0.000 0.243 84 I C 2.517 178.594 176.117 -0.067 0.000 1.093 84 I CA 1.725 63.022 61.300 -0.005 0.000 1.380 84 I CB -0.532 37.458 38.000 -0.017 0.000 1.067 84 I HN 0.149 nan 8.210 nan 0.000 0.413 85 T N -2.699 111.826 114.554 -0.048 0.000 2.995 85 T HA -0.092 4.264 4.350 0.010 0.000 0.269 85 T C 1.442 176.113 174.700 -0.049 0.000 1.091 85 T CA 0.861 62.915 62.100 -0.076 0.000 1.128 85 T CB -0.336 68.504 68.868 -0.046 0.000 0.891 85 T HN 0.151 nan 8.240 nan 0.000 0.492 86 D N 1.490 121.891 120.400 0.002 0.000 2.117 86 D HA -0.079 4.568 4.640 0.010 0.000 0.197 86 D C 2.330 178.660 176.300 0.051 0.000 0.987 86 D CA 0.991 55.015 54.000 0.039 0.000 0.829 86 D CB -0.149 40.696 40.800 0.075 0.000 0.961 86 D HN 0.368 nan 8.370 nan 0.000 0.460 87 E N 0.641 120.869 120.200 0.046 0.000 2.072 87 E HA -0.128 4.228 4.350 0.010 0.000 0.191 87 E C 2.156 178.745 176.600 -0.019 0.000 0.985 87 E CA 0.575 57.014 56.400 0.065 0.000 0.801 87 E CB -0.299 29.381 29.700 -0.033 0.000 0.750 87 E HN 0.496 nan 8.360 nan 0.000 0.452 88 Q N 0.539 120.204 119.800 -0.224 0.000 2.135 88 Q HA -0.169 4.177 4.340 0.010 0.000 0.204 88 Q C 2.212 178.155 176.000 -0.094 0.000 0.981 88 Q CA 1.440 56.950 55.803 -0.489 0.000 0.856 88 Q CB -0.157 28.020 28.738 -0.935 0.000 0.902 88 Q HN 0.135 nan 8.270 nan 0.000 0.425 89 K N 1.278 121.667 120.400 -0.018 0.000 2.057 89 K HA -0.185 4.141 4.320 0.010 0.000 0.207 89 K C 1.794 178.470 176.600 0.126 0.000 1.049 89 K CA 1.366 57.697 56.287 0.074 0.000 0.931 89 K CB 0.129 32.661 32.500 0.053 0.000 0.714 89 K HN 0.018 nan 8.250 nan 0.000 0.440 90 K N 0.068 120.547 120.400 0.132 0.000 2.057 90 K HA -0.104 4.222 4.320 0.010 0.000 0.207 90 K C 2.015 178.747 176.600 0.219 0.000 1.049 90 K CA 1.436 57.819 56.287 0.160 0.000 0.931 90 K CB -0.042 32.560 32.500 0.170 0.000 0.714 90 K HN -0.020 nan 8.250 nan 0.000 0.440 91 V N 1.303 121.397 119.914 0.300 0.000 2.358 91 V HA -0.213 3.913 4.120 0.010 0.000 0.246 91 V C 2.408 178.714 176.094 0.352 0.000 1.047 91 V CA 1.569 64.112 62.300 0.405 0.000 1.035 91 V CB -0.452 31.724 31.823 0.589 0.000 0.658 91 V HN 0.302 nan 8.190 nan 0.000 0.452 92 R N 0.217 120.948 120.500 0.384 0.000 2.103 92 R HA -0.220 4.126 4.340 0.010 0.000 0.242 92 R C 2.155 178.561 176.300 0.176 0.000 1.142 92 R CA 2.162 58.436 56.100 0.290 0.000 0.960 92 R CB -0.162 30.331 30.300 0.322 0.000 0.858 92 R HN 0.625 nan 8.270 nan 0.000 0.439 93 E N -0.181 120.116 120.200 0.162 0.000 2.371 93 E HA 0.054 4.410 4.350 0.010 0.000 0.194 93 E C 0.156 176.827 176.600 0.117 0.000 1.012 93 E CA 0.195 56.665 56.400 0.116 0.000 0.860 93 E CB 0.251 30.008 29.700 0.096 0.000 0.811 93 E HN 0.353 nan 8.360 nan 0.000 0.502 94 A N 1.579 124.492 122.820 0.155 0.000 2.462 94 A HA -0.012 4.314 4.320 0.010 0.000 0.243 94 A C 0.478 178.167 177.584 0.176 0.000 1.076 94 A CA -0.112 52.025 52.037 0.166 0.000 0.773 94 A CB 0.361 19.479 19.000 0.196 0.000 1.010 94 A HN 0.014 nan 8.150 nan 0.000 0.493 95 D N 0.053 120.566 120.400 0.189 0.000 2.277 95 D HA 0.100 4.746 4.640 0.010 0.000 0.209 95 D C -0.062 176.421 176.300 0.306 0.000 0.970 95 D CA 0.852 54.985 54.000 0.222 0.000 0.874 95 D CB 0.291 41.211 40.800 0.201 0.000 0.982 95 D HN 0.369 nan 8.370 nan 0.000 0.504 96 L N 0.769 122.175 121.223 0.305 0.000 2.408 96 L HA 0.396 4.742 4.340 0.010 0.000 0.268 96 L C -1.489 175.459 176.870 0.130 0.000 0.986 96 L CA -0.746 54.223 54.840 0.215 0.000 0.820 96 L CB 2.462 44.590 42.059 0.114 0.000 1.303 96 L HN -0.356 nan 8.230 nan 0.000 0.411 97 V N 6.309 126.263 119.914 0.066 0.000 2.407 97 V HA 0.505 4.631 4.120 0.010 0.000 0.291 97 V C -0.013 175.925 176.094 -0.260 0.000 1.018 97 V CA -0.368 61.851 62.300 -0.135 0.000 0.842 97 V CB 1.444 33.179 31.823 -0.146 0.000 0.996 97 V HN 0.636 nan 8.190 nan 0.000 0.426 98 I N 4.929 125.323 120.570 -0.293 0.000 2.359 98 I HA 0.479 4.655 4.170 0.010 0.000 0.294 98 I C -0.871 175.019 176.117 -0.380 0.000 0.987 98 I CA -0.255 60.945 61.300 -0.168 0.000 1.225 98 I CB 1.464 39.472 38.000 0.013 0.000 1.366 98 I HN 0.418 nan 8.210 nan 0.000 0.466 99 F N 4.282 124.218 119.950 -0.023 0.000 2.411 99 F HA 0.404 4.938 4.527 0.011 0.000 0.352 99 F C 0.177 176.046 175.800 0.116 0.000 1.123 99 F CA -0.660 57.350 58.000 0.017 0.000 1.044 99 F CB 1.440 40.464 39.000 0.040 0.000 1.135 99 F HN 0.346 nan 8.300 nan 0.000 0.461 100 Q N 5.577 125.523 119.800 0.244 0.000 2.341 100 Q HA 0.625 4.971 4.340 0.010 0.000 0.268 100 Q C -1.581 174.548 176.000 0.216 0.000 1.013 100 Q CA -0.563 55.320 55.803 0.133 0.000 0.798 100 Q CB 0.904 29.747 28.738 0.176 0.000 1.253 100 Q HN 0.504 nan 8.270 nan 0.000 0.457 101 F N 1.825 121.742 119.950 -0.056 0.000 2.703 101 F HA 0.782 5.316 4.527 0.012 0.000 0.308 101 F C -2.970 172.769 175.800 -0.102 0.000 1.126 101 F CA -2.430 55.505 58.000 -0.108 0.000 0.959 101 F CB 1.046 39.950 39.000 -0.160 0.000 1.297 101 F HN 0.300 nan 8.300 nan 0.000 0.441 102 P HA 0.190 nan 4.420 nan 0.000 0.280 102 P C -0.651 176.676 177.300 0.046 0.000 1.244 102 P CA -0.108 62.979 63.100 -0.021 0.000 0.784 102 P CB 1.816 33.562 31.700 0.077 0.000 0.913 103 L N 5.023 126.243 121.223 -0.006 0.000 2.534 103 L HA 0.071 4.417 4.340 0.010 0.000 0.271 103 L C -0.655 176.354 176.870 0.232 0.000 1.178 103 L CA 0.659 55.531 54.840 0.052 0.000 0.907 103 L CB -1.041 40.889 42.059 -0.215 0.000 1.164 103 L HN 0.254 nan 8.230 nan 0.000 0.482 104 Y N 4.834 125.142 120.300 0.013 0.000 2.326 104 Y HA 0.229 4.784 4.550 0.009 0.000 0.331 104 Y C -0.541 175.402 175.900 0.072 0.000 0.962 104 Y CA -1.726 56.328 58.100 -0.076 0.000 1.167 104 Y CB 0.519 38.982 38.460 0.005 0.000 1.148 104 Y HN 0.682 nan 8.280 nan 0.000 0.463 105 W N 4.908 126.356 121.300 0.248 0.000 6.111 105 W HA -0.272 4.397 4.660 0.014 0.000 0.409 105 W C 0.025 176.750 176.519 0.344 0.000 1.586 105 W CA 0.079 57.558 57.345 0.222 0.000 1.027 105 W CB -1.730 27.802 29.460 0.120 0.000 2.784 105 W HN 0.597 nan 8.180 nan 0.000 1.485 106 F N -1.408 118.615 119.950 0.122 0.000 3.034 106 F HA -0.345 4.189 4.527 0.011 0.000 0.286 106 F C 1.026 176.840 175.800 0.023 0.000 0.804 106 F CA 1.472 59.459 58.000 -0.021 0.000 1.161 106 F CB -1.926 37.204 39.000 0.217 0.000 1.317 106 F HN 0.163 nan 8.300 nan 0.000 0.453 107 S N -1.787 114.037 115.700 0.207 0.000 2.800 107 S HA 0.796 5.272 4.470 0.010 0.000 0.293 107 S C -0.520 174.129 174.600 0.082 0.000 1.209 107 S CA -0.224 58.080 58.200 0.174 0.000 0.884 107 S CB 1.031 64.351 63.200 0.201 0.000 1.244 107 S HN 0.689 nan 8.310 nan 0.000 0.540 108 V N 0.868 120.694 119.914 -0.147 0.000 2.834 108 V HA 0.653 4.779 4.120 0.010 0.000 0.301 108 V C -2.657 173.338 176.094 -0.166 0.000 1.066 108 V CA -1.855 60.188 62.300 -0.429 0.000 1.052 108 V CB -0.171 31.227 31.823 -0.708 0.000 1.021 108 V HN 0.687 nan 8.190 nan 0.000 0.480 109 P HA 0.177 nan 4.420 nan 0.000 0.267 109 P C 0.743 178.014 177.300 -0.049 0.000 1.200 109 P CA 0.570 63.563 63.100 -0.178 0.000 0.772 109 P CB 0.711 32.139 31.700 -0.453 0.000 0.855 110 A N 3.518 126.395 122.820 0.094 0.000 1.948 110 A HA -0.220 4.106 4.320 0.010 0.000 0.220 110 A C 2.042 179.640 177.584 0.023 0.000 1.177 110 A CA 1.556 53.635 52.037 0.071 0.000 0.636 110 A CB -1.510 17.561 19.000 0.119 0.000 0.815 110 A HN 0.668 nan 8.150 nan 0.000 0.449 111 I N -1.149 119.396 120.570 -0.041 0.000 2.286 111 I HA -0.220 3.956 4.170 0.010 0.000 0.248 111 I C 2.218 178.309 176.117 -0.042 0.000 1.115 111 I CA 1.491 62.742 61.300 -0.083 0.000 1.392 111 I CB 0.005 37.763 38.000 -0.404 0.000 1.065 111 I HN 0.396 nan 8.210 nan 0.000 0.418 112 L N 0.954 122.087 121.223 -0.151 0.000 2.131 112 L HA -0.140 4.206 4.340 0.010 0.000 0.206 112 L C 2.267 179.122 176.870 -0.026 0.000 1.087 112 L CA 1.739 56.495 54.840 -0.141 0.000 0.767 112 L CB -0.817 41.060 42.059 -0.304 0.000 0.917 112 L HN 0.051 nan 8.230 nan 0.000 0.441 113 K N 0.069 120.441 120.400 -0.047 0.000 2.103 113 K HA -0.062 4.264 4.320 0.010 0.000 0.207 113 K C 1.957 178.615 176.600 0.095 0.000 1.048 113 K CA 1.650 57.938 56.287 0.002 0.000 0.930 113 K CB -0.991 31.508 32.500 -0.001 0.000 0.716 113 K HN 0.396 nan 8.250 nan 0.000 0.444 114 G N -0.852 108.035 108.800 0.145 0.000 2.421 114 G HA2 -0.232 3.735 3.960 0.010 0.000 0.217 114 G HA3 -0.232 3.735 3.960 0.010 0.000 0.217 114 G C 1.466 176.598 174.900 0.387 0.000 1.143 114 G CA 0.484 45.715 45.100 0.218 0.000 0.784 114 G HN 0.510 nan 8.290 nan 0.000 0.541 115 W N 1.145 122.557 121.300 0.187 0.000 2.318 115 W HA -0.194 4.472 4.660 0.010 0.000 0.313 115 W C 2.568 179.142 176.519 0.092 0.000 1.221 115 W CA 1.934 59.296 57.345 0.029 0.000 1.266 115 W CB 0.045 29.299 29.460 -0.343 0.000 1.150 115 W HN 0.059 nan 8.180 nan 0.000 0.496 116 M N 0.191 120.058 119.600 0.444 0.000 2.086 116 M HA -0.209 4.277 4.480 0.010 0.000 0.261 116 M C 1.566 177.943 176.300 0.128 0.000 1.067 116 M CA 1.879 57.350 55.300 0.286 0.000 1.116 116 M CB -1.852 30.844 32.600 0.159 0.000 1.348 116 M HN -0.018 nan 8.290 nan 0.000 0.407 117 D N -0.126 120.345 120.400 0.119 0.000 2.144 117 D HA -0.111 4.535 4.640 0.010 0.000 0.199 117 D C 2.249 178.640 176.300 0.152 0.000 0.984 117 D CA 1.173 55.231 54.000 0.097 0.000 0.834 117 D CB -0.135 40.690 40.800 0.042 0.000 0.955 117 D HN 0.397 nan 8.370 nan 0.000 0.465 118 R N -0.300 120.283 120.500 0.137 0.000 2.146 118 R HA 0.126 4.472 4.340 0.010 0.000 0.206 118 R C 2.246 178.568 176.300 0.036 0.000 1.049 118 R CA 0.134 56.339 56.100 0.176 0.000 1.029 118 R CB 0.264 30.673 30.300 0.182 0.000 0.949 118 R HN 0.018 nan 8.270 nan 0.000 0.471 119 V N 1.435 121.253 119.914 -0.161 0.000 2.535 119 V HA -0.039 4.087 4.120 0.010 0.000 0.246 119 V C 1.317 177.314 176.094 -0.161 0.000 1.045 119 V CA 1.040 63.115 62.300 -0.375 0.000 1.058 119 V CB -0.099 31.081 31.823 -1.072 0.000 0.689 119 V HN 0.215 nan 8.190 nan 0.000 0.461 120 L N 2.365 123.580 121.223 -0.013 0.000 2.672 120 L HA 0.144 4.491 4.340 0.010 0.000 0.238 120 L C 0.691 177.715 176.870 0.256 0.000 1.392 120 L CA -0.551 54.427 54.840 0.231 0.000 1.238 120 L CB -0.854 41.364 42.059 0.264 0.000 1.548 120 L HN 0.505 nan 8.230 nan 0.000 0.423 121 C N -1.322 118.055 119.300 0.128 0.000 2.480 121 C HA 0.333 4.799 4.460 0.010 0.000 0.358 121 C C 0.692 175.502 174.990 -0.300 0.000 1.309 121 C CA -0.988 58.039 59.018 0.016 0.000 2.465 121 C CB 0.803 28.514 27.740 -0.049 0.000 2.379 121 C HN 0.673 nan 8.230 nan 0.000 0.642 122 Q N 0.592 120.066 119.800 -0.543 0.000 2.330 122 Q HA 0.422 4.768 4.340 0.010 0.000 0.279 122 Q C 1.315 176.918 176.000 -0.661 0.000 1.024 122 Q CA 1.379 56.479 55.803 -1.171 0.000 0.900 122 Q CB 0.380 28.497 28.738 -1.035 0.000 1.221 122 Q HN 1.589 nan 8.270 nan 0.000 0.396 123 G N 3.118 111.531 108.800 -0.645 0.000 2.317 123 G HA2 -0.339 3.627 3.960 0.010 0.000 0.227 123 G HA3 -0.339 3.627 3.960 0.010 0.000 0.227 123 G C 0.195 174.821 174.900 -0.457 0.000 1.042 123 G CA 0.348 45.315 45.100 -0.222 0.000 0.623 123 G HN 0.674 nan 8.290 nan 0.000 0.509 124 F N 1.649 121.064 119.950 -0.892 0.000 2.390 124 F HA 0.678 5.210 4.527 0.008 0.000 0.281 124 F C 2.372 177.958 175.800 -0.357 0.000 1.016 124 F CA 1.945 59.456 58.000 -0.815 0.000 1.286 124 F CB -0.285 38.155 39.000 -0.934 0.000 1.134 124 F HN 0.331 nan 8.300 nan 0.000 0.597 125 A N -0.572 121.960 122.820 -0.480 0.000 2.063 125 A HA 0.341 4.667 4.320 0.010 0.000 0.211 125 A C -0.181 177.367 177.584 -0.060 0.000 1.177 125 A CA 0.724 52.568 52.037 -0.322 0.000 0.759 125 A CB -0.605 18.466 19.000 0.120 0.000 0.857 125 A HN 0.496 nan 8.150 nan 0.000 0.468 126 F N -3.031 116.818 119.950 -0.169 0.000 2.713 126 F HA 0.774 5.305 4.527 0.007 0.000 0.311 126 F C -1.879 173.855 175.800 -0.110 0.000 1.141 126 F CA -1.660 56.266 58.000 -0.123 0.000 0.939 126 F CB 0.672 39.667 39.000 -0.008 0.000 1.325 126 F HN -0.182 nan 8.300 nan 0.000 0.453 127 D N 1.104 121.485 120.400 -0.033 0.000 2.531 127 D HA 0.535 5.181 4.640 0.010 0.000 0.244 127 D C -0.996 175.458 176.300 0.257 0.000 1.090 127 D CA -0.196 53.754 54.000 -0.083 0.000 0.989 127 D CB 2.819 43.578 40.800 -0.068 0.000 1.433 127 D HN 0.493 nan 8.370 nan 0.000 0.492 128 I N 2.918 123.604 120.570 0.194 0.000 2.428 128 I HA 0.241 4.417 4.170 0.010 0.000 0.279 128 I C -2.042 174.180 176.117 0.175 0.000 1.040 128 I CA -1.629 59.857 61.300 0.310 0.000 1.171 128 I CB 0.600 38.753 38.000 0.255 0.000 1.312 128 I HN 0.022 nan 8.210 nan 0.000 0.470 129 P HA 0.521 nan 4.420 nan 0.000 0.278 129 P C 0.164 177.449 177.300 -0.025 0.000 1.266 129 P CA -0.268 62.867 63.100 0.058 0.000 0.807 129 P CB 1.901 33.563 31.700 -0.063 0.000 1.094 130 G N 0.233 108.887 108.800 -0.243 0.000 2.678 130 G HA2 0.195 4.161 3.960 0.010 0.000 0.175 130 G HA3 0.195 4.161 3.960 0.010 0.000 0.175 130 G C -0.676 174.118 174.900 -0.177 0.000 1.078 130 G CA -0.428 44.554 45.100 -0.198 0.000 0.864 130 G HN 0.608 nan 8.290 nan 0.000 0.521 131 F N -1.878 117.863 119.950 -0.348 0.000 2.726 131 F HA 0.838 5.373 4.527 0.015 0.000 0.324 131 F C 0.981 176.436 175.800 -0.574 0.000 1.140 131 F CA -1.746 55.799 58.000 -0.759 0.000 0.964 131 F CB 0.410 38.415 39.000 -1.657 0.000 1.399 131 F HN 0.278 nan 8.300 nan 0.000 0.491 132 Y N -0.400 119.674 120.300 -0.377 0.000 2.831 132 Y HA -0.376 4.180 4.550 0.010 0.000 0.469 132 Y C 1.789 177.622 175.900 -0.112 0.000 1.152 132 Y CA 1.641 59.555 58.100 -0.310 0.000 2.680 132 Y CB -1.806 36.436 38.460 -0.362 0.000 1.183 132 Y HN 0.715 nan 8.280 nan 0.000 0.623 133 D N -0.445 120.043 120.400 0.147 0.000 2.350 133 D HA -0.003 4.643 4.640 0.010 0.000 0.216 133 D C 1.453 177.741 176.300 -0.020 0.000 0.968 133 D CA 1.418 55.484 54.000 0.110 0.000 0.894 133 D CB -0.306 40.566 40.800 0.120 0.000 0.909 133 D HN 0.317 nan 8.370 nan 0.000 0.520 134 S N -0.155 115.474 115.700 -0.120 0.000 2.572 134 S HA 0.232 4.708 4.470 0.010 0.000 0.228 134 S C 1.112 175.609 174.600 -0.172 0.000 0.963 134 S CA -0.335 57.769 58.200 -0.160 0.000 0.939 134 S CB 0.575 63.636 63.200 -0.231 0.000 0.804 134 S HN 0.271 nan 8.310 nan 0.000 0.480 135 G N 1.019 109.722 108.800 -0.163 0.000 2.568 135 G HA2 0.140 4.106 3.960 0.010 0.000 0.231 135 G HA3 0.140 4.106 3.960 0.010 0.000 0.231 135 G C 0.671 175.476 174.900 -0.159 0.000 1.261 135 G CA -0.307 44.700 45.100 -0.155 0.000 0.855 135 G HN 0.433 nan 8.290 nan 0.000 0.576 136 L N 0.754 121.867 121.223 -0.182 0.000 2.478 136 L HA 0.108 4.454 4.340 0.010 0.000 0.223 136 L C 1.833 178.517 176.870 -0.310 0.000 1.140 136 L CA 0.357 55.056 54.840 -0.235 0.000 0.842 136 L CB -0.245 41.649 42.059 -0.275 0.000 0.953 136 L HN 0.413 nan 8.230 nan 0.000 0.452 137 L N 0.659 121.657 121.223 -0.375 0.000 2.728 137 L HA 0.101 4.447 4.340 0.010 0.000 0.235 137 L C 0.873 177.502 176.870 -0.402 0.000 1.197 137 L CA -0.336 54.205 54.840 -0.498 0.000 0.992 137 L CB -0.541 41.002 42.059 -0.860 0.000 1.263 137 L HN 0.373 nan 8.230 nan 0.000 0.484 138 Q N 0.299 119.957 119.800 -0.236 0.000 2.369 138 Q HA 0.174 4.520 4.340 0.010 0.000 0.295 138 Q C 1.012 176.952 176.000 -0.099 0.000 1.075 138 Q CA 0.719 56.441 55.803 -0.134 0.000 0.941 138 Q CB 0.375 29.061 28.738 -0.086 0.000 1.260 138 Q HN 0.307 nan 8.270 nan 0.000 0.417 139 G N 1.703 110.477 108.800 -0.043 0.000 2.234 139 G HA2 -0.256 3.710 3.960 0.010 0.000 0.235 139 G HA3 -0.256 3.710 3.960 0.010 0.000 0.235 139 G C -0.173 174.750 174.900 0.038 0.000 0.997 139 G CA 0.182 45.280 45.100 -0.003 0.000 0.623 139 G HN 0.561 nan 8.290 nan 0.000 0.514 140 K N 0.265 120.678 120.400 0.022 0.000 2.110 140 K HA 0.722 5.048 4.320 0.010 0.000 0.263 140 K C 0.093 176.879 176.600 0.310 0.000 0.975 140 K CA -0.605 55.767 56.287 0.143 0.000 0.895 140 K CB 1.545 34.077 32.500 0.053 0.000 1.060 140 K HN 0.182 nan 8.250 nan 0.000 0.448 141 L N 1.617 123.047 121.223 0.344 0.000 2.334 141 L HA 0.629 4.975 4.340 0.010 0.000 0.275 141 L C -0.244 176.796 176.870 0.283 0.000 1.036 141 L CA -0.664 54.348 54.840 0.287 0.000 0.807 141 L CB 1.720 43.875 42.059 0.159 0.000 1.231 141 L HN 0.711 nan 8.230 nan 0.000 0.438 142 A N 3.329 126.216 122.820 0.113 0.000 2.454 142 A HA 0.882 5.208 4.320 0.010 0.000 0.302 142 A C -1.495 176.086 177.584 -0.004 0.000 1.079 142 A CA -0.512 51.480 52.037 -0.075 0.000 0.731 142 A CB 1.999 20.687 19.000 -0.519 0.000 1.299 142 A HN 0.676 nan 8.150 nan 0.000 0.413 143 L N 1.745 123.004 121.223 0.059 0.000 2.493 143 L HA 0.585 4.931 4.340 0.010 0.000 0.265 143 L C -1.867 175.098 176.870 0.158 0.000 0.954 143 L CA -0.724 54.162 54.840 0.076 0.000 0.844 143 L CB 1.587 43.687 42.059 0.069 0.000 1.302 143 L HN 0.717 nan 8.230 nan 0.000 0.405 144 L N 3.817 125.102 121.223 0.104 0.000 2.265 144 L HA 0.423 4.769 4.340 0.010 0.000 0.288 144 L C 0.186 176.990 176.870 -0.111 0.000 1.058 144 L CA -0.151 54.761 54.840 0.121 0.000 0.809 144 L CB 1.528 43.680 42.059 0.156 0.000 1.179 144 L HN 0.568 nan 8.230 nan 0.000 0.429 145 S N 3.622 119.182 115.700 -0.235 0.000 2.498 145 S HA 0.654 5.130 4.470 0.010 0.000 0.324 145 S C -0.626 173.577 174.600 -0.662 0.000 1.071 145 S CA -0.519 57.359 58.200 -0.538 0.000 1.113 145 S CB 0.723 63.480 63.200 -0.738 0.000 0.976 145 S HN 0.311 nan 8.310 nan 0.000 0.462 146 V N 4.606 124.112 119.914 -0.680 0.000 2.604 146 V HA 0.674 4.800 4.120 0.010 0.000 0.305 146 V C 0.351 176.116 176.094 -0.548 0.000 1.043 146 V CA -0.796 61.000 62.300 -0.841 0.000 0.888 146 V CB 2.063 33.485 31.823 -0.669 0.000 0.995 146 V HN 0.937 nan 8.190 nan 0.000 0.429 147 T N 0.041 114.343 114.554 -0.420 0.000 2.940 147 T HA 0.856 5.212 4.350 0.010 0.000 0.288 147 T C -0.232 174.341 174.700 -0.212 0.000 1.033 147 T CA -0.452 61.509 62.100 -0.231 0.000 1.033 147 T CB 1.980 70.837 68.868 -0.017 0.000 1.079 147 T HN 0.920 nan 8.240 nan 0.000 0.496 148 T N -1.857 112.607 114.554 -0.151 0.000 2.906 148 T HA 0.654 5.010 4.350 0.010 0.000 0.295 148 T C 1.339 176.056 174.700 0.028 0.000 1.075 148 T CA -0.341 61.723 62.100 -0.061 0.000 1.005 148 T CB 1.411 70.265 68.868 -0.023 0.000 1.136 148 T HN 0.791 nan 8.240 nan 0.000 0.498 149 G N 0.598 109.434 108.800 0.061 0.000 2.402 149 G HA2 0.312 4.278 3.960 0.010 0.000 0.216 149 G HA3 0.312 4.278 3.960 0.010 0.000 0.216 149 G C 0.867 175.838 174.900 0.117 0.000 1.162 149 G CA 0.162 45.297 45.100 0.059 0.000 0.777 149 G HN 1.159 nan 8.290 nan 0.000 0.539 150 G N 0.545 109.488 108.800 0.238 0.000 2.441 150 G HA2 0.400 4.366 3.960 0.010 0.000 0.243 150 G HA3 0.400 4.366 3.960 0.010 0.000 0.243 150 G C 0.566 175.670 174.900 0.340 0.000 1.281 150 G CA 0.479 45.740 45.100 0.269 0.000 0.854 150 G HN 0.515 nan 8.290 nan 0.000 0.560 151 T N -0.610 114.023 114.554 0.131 0.000 2.813 151 T HA 0.439 4.795 4.350 0.010 0.000 0.297 151 T C 1.800 176.394 174.700 -0.177 0.000 1.036 151 T CA 0.228 62.347 62.100 0.032 0.000 1.044 151 T CB 1.378 70.214 68.868 -0.053 0.000 0.993 151 T HN 0.868 nan 8.240 nan 0.000 0.535 152 A N 0.510 122.965 122.820 -0.609 0.000 1.908 152 A HA -0.120 4.207 4.320 0.010 0.000 0.218 152 A C 2.356 179.646 177.584 -0.489 0.000 1.181 152 A CA 1.540 52.884 52.037 -1.156 0.000 0.627 152 A CB -1.029 17.409 19.000 -0.938 0.000 0.818 152 A HN 0.932 nan 8.150 nan 0.000 0.445 153 E N -0.323 119.706 120.200 -0.285 0.000 2.097 153 E HA -0.214 4.142 4.350 0.010 0.000 0.196 153 E C 2.015 178.522 176.600 -0.154 0.000 1.000 153 E CA 1.603 57.896 56.400 -0.178 0.000 0.804 153 E CB -0.301 29.324 29.700 -0.124 0.000 0.740 153 E HN 0.736 nan 8.360 nan 0.000 0.454 154 M N -0.978 118.524 119.600 -0.164 0.000 2.296 154 M HA -0.162 4.324 4.480 0.010 0.000 0.265 154 M C 0.601 176.725 176.300 -0.292 0.000 1.064 154 M CA 0.970 56.143 55.300 -0.212 0.000 1.109 154 M CB -0.051 32.400 32.600 -0.248 0.000 1.396 154 M HN -0.004 nan 8.290 nan 0.000 0.430 155 Y N 0.948 121.188 120.300 -0.100 0.000 2.928 155 Y HA 0.175 4.730 4.550 0.009 0.000 0.390 155 Y C 0.826 176.635 175.900 -0.152 0.000 1.101 155 Y CA -0.527 57.537 58.100 -0.059 0.000 1.777 155 Y CB -0.611 37.903 38.460 0.089 0.000 1.720 155 Y HN 0.075 nan 8.280 nan 0.000 0.484 156 T N -4.757 109.759 114.554 -0.064 0.000 2.926 156 T HA 0.272 4.628 4.350 0.010 0.000 0.289 156 T C 1.152 175.796 174.700 -0.094 0.000 1.054 156 T CA -1.066 60.971 62.100 -0.106 0.000 1.015 156 T CB 2.118 70.923 68.868 -0.105 0.000 1.167 156 T HN 0.208 nan 8.240 nan 0.000 0.526 157 K N 0.203 120.541 120.400 -0.104 0.000 2.103 157 K HA -0.132 4.194 4.320 0.010 0.000 0.207 157 K C 1.598 178.215 176.600 0.029 0.000 1.048 157 K CA 1.983 58.254 56.287 -0.027 0.000 0.930 157 K CB -0.637 31.867 32.500 0.007 0.000 0.716 157 K HN 0.819 nan 8.250 nan 0.000 0.444 158 T N -2.285 112.267 114.554 -0.003 0.000 3.186 158 T HA 0.294 4.650 4.350 0.010 0.000 0.257 158 T C 0.565 175.260 174.700 -0.007 0.000 1.029 158 T CA -0.372 61.731 62.100 0.006 0.000 0.916 158 T CB 0.711 69.577 68.868 -0.003 0.000 1.041 158 T HN 0.208 nan 8.240 nan 0.000 0.562 159 G N 0.949 109.736 108.800 -0.021 0.000 2.522 159 G HA2 0.449 4.415 3.960 0.010 0.000 0.304 159 G HA3 0.449 4.415 3.960 0.010 0.000 0.304 159 G C 1.145 176.036 174.900 -0.016 0.000 1.210 159 G CA -0.262 44.815 45.100 -0.040 0.000 0.960 159 G HN 0.280 nan 8.290 nan 0.000 0.497 160 V N -1.066 118.828 119.914 -0.034 0.000 2.407 160 V HA -0.162 3.964 4.120 0.010 0.000 0.248 160 V C 1.921 178.043 176.094 0.046 0.000 1.055 160 V CA 1.815 64.114 62.300 -0.001 0.000 1.049 160 V CB -0.574 31.240 31.823 -0.016 0.000 0.662 160 V HN 0.521 nan 8.190 nan 0.000 0.455 161 N N 1.089 119.780 118.700 -0.014 0.000 2.412 161 N HA 0.283 5.029 4.740 0.010 0.000 0.184 161 N C 1.104 176.787 175.510 0.288 0.000 1.101 161 N CA 1.056 54.186 53.050 0.133 0.000 0.881 161 N CB 0.471 38.741 38.487 -0.360 0.000 0.969 161 N HN 0.845 nan 8.380 nan 0.000 0.459 162 G N 1.139 110.043 108.800 0.172 0.000 2.829 162 G HA2 -0.259 3.707 3.960 0.010 0.000 0.628 162 G HA3 -0.259 3.707 3.960 0.010 0.000 0.628 162 G C -0.827 174.068 174.900 -0.009 0.000 1.412 162 G CA -0.502 44.726 45.100 0.214 0.000 0.864 162 G HN 0.305 nan 8.290 nan 0.000 0.544 163 D N -0.375 119.720 120.400 -0.509 0.000 2.472 163 D HA 0.384 5.030 4.640 0.010 0.000 0.237 163 D C 2.087 178.140 176.300 -0.412 0.000 1.141 163 D CA 1.172 54.805 54.000 -0.611 0.000 0.875 163 D CB 0.803 40.973 40.800 -1.050 0.000 1.192 163 D HN 0.967 nan 8.370 nan 0.000 0.450 164 S N 3.630 119.202 115.700 -0.214 0.000 2.400 164 S HA -0.235 4.242 4.470 0.010 0.000 0.232 164 S C 1.736 175.837 174.600 -0.832 0.000 1.025 164 S CA 0.770 58.704 58.200 -0.443 0.000 0.993 164 S CB -0.187 62.885 63.200 -0.215 0.000 0.808 164 S HN 0.545 nan 8.310 nan 0.000 0.478 165 R N -0.288 119.897 120.500 -0.525 0.000 2.152 165 R HA -0.041 4.305 4.340 0.010 0.000 0.232 165 R C 1.990 178.287 176.300 -0.005 0.000 1.117 165 R CA 1.438 57.335 56.100 -0.339 0.000 0.981 165 R CB -0.531 29.463 30.300 -0.509 0.000 0.870 165 R HN 0.474 nan 8.270 nan 0.000 0.451 166 Y N 0.565 120.861 120.300 -0.007 0.000 2.165 166 Y HA -0.228 4.328 4.550 0.011 0.000 0.286 166 Y C 2.073 178.213 175.900 0.400 0.000 1.155 166 Y CA 0.719 59.005 58.100 0.311 0.000 1.164 166 Y CB -1.025 37.667 38.460 0.387 0.000 0.978 166 Y HN 0.130 nan 8.280 nan 0.000 0.513 167 F N -1.392 118.856 119.950 0.496 0.000 2.661 167 F HA 0.120 4.652 4.527 0.009 0.000 0.298 167 F C 1.391 177.400 175.800 0.349 0.000 1.137 167 F CA 0.352 58.597 58.000 0.409 0.000 1.454 167 F CB -1.415 37.717 39.000 0.219 0.000 1.103 167 F HN -0.074 nan 8.300 nan 0.000 0.577 168 L N -0.500 120.841 121.223 0.198 0.000 2.395 168 L HA -0.094 4.252 4.340 0.010 0.000 0.218 168 L C 2.516 179.629 176.870 0.405 0.000 1.130 168 L CA 0.458 55.496 54.840 0.329 0.000 0.826 168 L CB -0.790 41.422 42.059 0.255 0.000 0.941 168 L HN 0.508 nan 8.230 nan 0.000 0.451 169 W N 3.143 124.542 121.300 0.164 0.000 2.317 169 W HA -0.190 4.475 4.660 0.008 0.000 0.318 169 W C -0.846 175.731 176.519 0.097 0.000 1.227 169 W CA 1.672 58.967 57.345 -0.083 0.000 1.269 169 W CB -1.201 28.323 29.460 0.107 0.000 1.155 169 W HN 0.099 nan 8.180 nan 0.000 0.484 170 P HA -0.139 nan 4.420 nan 0.000 0.221 170 P C 1.732 179.001 177.300 -0.052 0.000 1.150 170 P CA 1.849 64.948 63.100 -0.002 0.000 0.800 170 P CB -0.278 31.512 31.700 0.149 0.000 0.787 171 L N -1.352 119.889 121.223 0.031 0.000 2.130 171 L HA -0.051 4.295 4.340 0.010 0.000 0.200 171 L C 2.596 179.441 176.870 -0.041 0.000 1.075 171 L CA 1.199 56.019 54.840 -0.032 0.000 0.768 171 L CB -1.043 41.023 42.059 0.012 0.000 0.933 171 L HN -0.102 nan 8.230 nan 0.000 0.451 172 Q N -0.794 119.036 119.800 0.049 0.000 2.046 172 Q HA -0.238 4.108 4.340 0.010 0.000 0.200 172 Q C 2.096 178.142 176.000 0.078 0.000 0.975 172 Q CA 1.992 57.843 55.803 0.080 0.000 0.836 172 Q CB -0.107 28.758 28.738 0.211 0.000 0.896 172 Q HN 0.493 nan 8.270 nan 0.000 0.428 173 H N -0.777 118.181 119.070 -0.188 0.000 2.388 173 H HA 0.107 4.668 4.556 0.009 0.000 0.304 173 H C 1.949 177.174 175.328 -0.171 0.000 1.049 173 H CA 1.367 57.262 56.048 -0.256 0.000 1.371 173 H CB -0.200 28.932 29.762 -1.050 0.000 1.436 173 H HN 0.221 nan 8.280 nan 0.000 0.544 174 G N -1.325 107.265 108.800 -0.349 0.000 2.471 174 G HA2 -0.142 3.824 3.960 0.010 0.000 0.219 174 G HA3 -0.142 3.824 3.960 0.010 0.000 0.219 174 G C 1.187 175.927 174.900 -0.267 0.000 1.125 174 G CA 1.307 46.220 45.100 -0.312 0.000 0.775 174 G HN 0.478 nan 8.290 nan 0.000 0.548 175 T N 0.023 114.488 114.554 -0.149 0.000 3.205 175 T HA 0.207 4.563 4.350 0.010 0.000 0.238 175 T C 2.343 177.096 174.700 0.089 0.000 0.974 175 T CA -0.059 61.992 62.100 -0.082 0.000 1.246 175 T CB -0.143 68.661 68.868 -0.106 0.000 1.007 175 T HN 0.047 nan 8.240 nan 0.000 0.414 176 L N 0.578 121.855 121.223 0.091 0.000 1.988 176 L HA -0.027 4.319 4.340 0.010 0.000 0.207 176 L C 2.634 179.753 176.870 0.414 0.000 1.071 176 L CA 1.689 56.674 54.840 0.241 0.000 0.744 176 L CB -0.681 41.375 42.059 -0.004 0.000 0.893 176 L HN 0.454 nan 8.230 nan 0.000 0.433 177 H N -0.681 118.482 119.070 0.154 0.000 2.387 177 H HA -0.249 4.314 4.556 0.011 0.000 0.299 177 H C 2.286 177.703 175.328 0.148 0.000 1.090 177 H CA 1.506 57.655 56.048 0.167 0.000 1.332 177 H CB 0.105 29.940 29.762 0.122 0.000 1.386 177 H HN 0.225 nan 8.280 nan 0.000 0.516 178 F N 0.992 120.860 119.950 -0.138 0.000 2.120 178 F HA -0.264 4.271 4.527 0.014 0.000 0.300 178 F C 2.269 177.934 175.800 -0.226 0.000 1.095 178 F CA 1.523 59.183 58.000 -0.567 0.000 1.249 178 F CB -0.489 38.077 39.000 -0.723 0.000 0.995 178 F HN 0.238 nan 8.300 nan 0.000 0.480 179 C N 0.555 119.937 119.300 0.137 0.000 2.539 179 C HA 0.327 4.793 4.460 0.010 0.000 0.271 179 C C 1.974 176.925 174.990 -0.064 0.000 1.412 179 C CA 0.822 59.895 59.018 0.092 0.000 1.729 179 C CB -1.294 26.584 27.740 0.231 0.000 1.739 179 C HN 0.895 nan 8.230 nan 0.000 0.570 180 G N -0.435 108.381 108.800 0.026 0.000 2.176 180 G HA2 -0.228 3.738 3.960 0.010 0.000 0.232 180 G HA3 -0.228 3.738 3.960 0.010 0.000 0.232 180 G C 0.010 174.921 174.900 0.019 0.000 0.986 180 G CA -0.461 44.643 45.100 0.007 0.000 0.643 180 G HN 0.411 nan 8.290 nan 0.000 0.522 181 F N 1.469 121.477 119.950 0.096 0.000 2.506 181 F HA 0.431 4.964 4.527 0.009 0.000 0.351 181 F C 1.339 177.159 175.800 0.034 0.000 1.136 181 F CA 0.353 58.401 58.000 0.080 0.000 1.298 181 F CB 0.636 39.703 39.000 0.111 0.000 1.145 181 F HN -0.114 nan 8.300 nan 0.000 0.593 182 K N 1.745 122.286 120.400 0.234 0.000 2.201 182 K HA 0.453 4.779 4.320 0.010 0.000 0.278 182 K C -1.090 175.566 176.600 0.093 0.000 1.027 182 K CA -0.602 55.736 56.287 0.086 0.000 0.909 182 K CB 1.436 33.971 32.500 0.059 0.000 1.062 182 K HN 0.276 nan 8.250 nan 0.000 0.465 183 V N 5.419 125.323 119.914 -0.016 0.000 2.370 183 V HA 0.234 4.360 4.120 0.010 0.000 0.279 183 V C 0.262 176.294 176.094 -0.102 0.000 1.029 183 V CA -0.798 61.471 62.300 -0.053 0.000 0.870 183 V CB 0.799 32.562 31.823 -0.099 0.000 0.984 183 V HN 0.615 nan 8.190 nan 0.000 0.451 184 L N 3.629 124.812 121.223 -0.066 0.000 2.439 184 L HA 0.561 4.907 4.340 0.010 0.000 0.261 184 L C 1.036 177.854 176.870 -0.087 0.000 1.153 184 L CA -0.346 54.450 54.840 -0.072 0.000 0.808 184 L CB 0.732 42.763 42.059 -0.046 0.000 1.126 184 L HN 0.754 nan 8.230 nan 0.000 0.460 185 A N 3.482 126.262 122.820 -0.068 0.000 2.531 185 A HA 0.289 4.615 4.320 0.010 0.000 0.236 185 A C -2.117 175.470 177.584 0.005 0.000 1.062 185 A CA -0.836 51.183 52.037 -0.029 0.000 0.760 185 A CB -0.686 18.345 19.000 0.051 0.000 0.995 185 A HN 0.461 nan 8.150 nan 0.000 0.501 186 P HA 0.145 nan 4.420 nan 0.000 0.271 186 P C -0.830 176.434 177.300 -0.061 0.000 1.218 186 P CA -0.129 62.960 63.100 -0.019 0.000 0.780 186 P CB 0.673 32.373 31.700 -0.000 0.000 0.901 187 Q N 2.374 122.073 119.800 -0.168 0.000 2.360 187 Q HA 0.398 4.744 4.340 0.010 0.000 0.254 187 Q C -0.860 174.922 176.000 -0.362 0.000 0.975 187 Q CA -0.109 55.538 55.803 -0.259 0.000 0.912 187 Q CB -0.241 28.179 28.738 -0.531 0.000 1.212 187 Q HN 0.345 nan 8.270 nan 0.000 0.452 188 I N 2.709 123.073 120.570 -0.343 0.000 2.339 188 I HA 0.328 4.504 4.170 0.010 0.000 0.290 188 I C -0.376 175.403 176.117 -0.564 0.000 0.994 188 I CA -0.766 60.189 61.300 -0.575 0.000 1.191 188 I CB 1.862 39.337 38.000 -0.876 0.000 1.343 188 I HN 0.462 nan 8.210 nan 0.000 0.458 189 S N 6.524 121.950 115.700 -0.456 0.000 2.434 189 S HA 0.448 4.924 4.470 0.010 0.000 0.318 189 S C -0.340 174.117 174.600 -0.239 0.000 1.062 189 S CA -0.501 57.578 58.200 -0.203 0.000 1.116 189 S CB -0.155 63.090 63.200 0.075 0.000 0.977 189 S HN 0.252 nan 8.310 nan 0.000 0.480 190 F N 1.928 121.841 119.950 -0.062 0.000 2.456 190 F HA 0.418 4.950 4.527 0.010 0.000 0.358 190 F C 1.210 176.951 175.800 -0.098 0.000 1.095 190 F CA -0.338 57.626 58.000 -0.060 0.000 1.216 190 F CB 0.380 39.373 39.000 -0.012 0.000 1.125 190 F HN 0.748 nan 8.300 nan 0.000 0.549 191 A N 3.708 126.584 122.820 0.093 0.000 2.687 191 A HA -0.189 4.137 4.320 0.010 0.000 0.299 191 A C -1.555 175.948 177.584 -0.135 0.000 1.497 191 A CA 0.426 52.467 52.037 0.006 0.000 0.751 191 A CB -1.798 17.237 19.000 0.058 0.000 1.048 191 A HN 0.591 nan 8.150 nan 0.000 0.464 192 P HA -0.146 nan 4.420 nan 0.000 0.220 192 P C 1.129 178.242 177.300 -0.310 0.000 1.148 192 P CA 1.463 64.233 63.100 -0.550 0.000 0.803 192 P CB 0.070 30.976 31.700 -1.323 0.000 0.782 193 E N -0.177 119.914 120.200 -0.182 0.000 2.153 193 E HA -0.108 4.248 4.350 0.010 0.000 0.194 193 E C 2.099 178.655 176.600 -0.073 0.000 0.988 193 E CA 0.885 57.226 56.400 -0.097 0.000 0.811 193 E CB -0.429 29.241 29.700 -0.050 0.000 0.746 193 E HN 0.317 nan 8.360 nan 0.000 0.466 194 I N 0.882 121.412 120.570 -0.068 0.000 2.584 194 I HA -0.028 4.148 4.170 0.010 0.000 0.255 194 I C 1.232 177.319 176.117 -0.051 0.000 1.145 194 I CA -0.312 60.961 61.300 -0.046 0.000 1.462 194 I CB -0.115 37.867 38.000 -0.029 0.000 1.102 194 I HN -0.030 nan 8.210 nan 0.000 0.433 195 A N 1.322 124.097 122.820 -0.075 0.000 2.507 195 A HA 0.217 4.543 4.320 0.010 0.000 0.235 195 A C 0.805 178.359 177.584 -0.050 0.000 1.070 195 A CA 0.063 52.060 52.037 -0.067 0.000 0.768 195 A CB 0.013 18.950 19.000 -0.105 0.000 1.011 195 A HN 0.415 nan 8.150 nan 0.000 0.502 196 S N 0.324 116.007 115.700 -0.028 0.000 2.614 196 S HA 0.198 4.674 4.470 0.010 0.000 0.265 196 S C 0.913 175.508 174.600 -0.007 0.000 1.303 196 S CA 0.472 58.663 58.200 -0.015 0.000 1.000 196 S CB 0.874 64.071 63.200 -0.006 0.000 0.935 196 S HN 0.828 nan 8.310 nan 0.000 0.551 197 E N 0.937 121.139 120.200 0.004 0.000 2.130 197 E HA -0.216 4.140 4.350 0.010 0.000 0.196 197 E C 1.472 178.090 176.600 0.030 0.000 0.998 197 E CA 2.059 58.471 56.400 0.019 0.000 0.806 197 E CB -0.383 29.328 29.700 0.019 0.000 0.738 197 E HN 0.793 nan 8.360 nan 0.000 0.459 198 E N 0.482 120.695 120.200 0.023 0.000 2.150 198 E HA -0.133 4.223 4.350 0.010 0.000 0.193 198 E C 1.920 178.542 176.600 0.036 0.000 0.985 198 E CA 1.406 57.823 56.400 0.028 0.000 0.814 198 E CB -0.164 29.548 29.700 0.020 0.000 0.752 198 E HN 0.461 nan 8.360 nan 0.000 0.466 199 E N 0.524 120.739 120.200 0.026 0.000 2.112 199 E HA -0.020 4.336 4.350 0.010 0.000 0.190 199 E C 2.091 178.722 176.600 0.052 0.000 0.979 199 E CA 0.390 56.808 56.400 0.030 0.000 0.814 199 E CB -0.029 29.676 29.700 0.008 0.000 0.762 199 E HN 0.134 nan 8.360 nan 0.000 0.460 200 R N 1.090 121.617 120.500 0.045 0.000 2.091 200 R HA -0.122 4.224 4.340 0.010 0.000 0.238 200 R C 2.245 178.685 176.300 0.232 0.000 1.136 200 R CA 1.183 57.357 56.100 0.124 0.000 0.959 200 R CB -0.150 30.212 30.300 0.103 0.000 0.856 200 R HN 0.052 nan 8.270 nan 0.000 0.437 201 K N -0.365 120.118 120.400 0.137 0.000 2.097 201 K HA -0.079 4.247 4.320 0.010 0.000 0.205 201 K C 2.160 178.822 176.600 0.104 0.000 1.050 201 K CA 1.235 57.589 56.287 0.111 0.000 0.938 201 K CB -0.219 32.322 32.500 0.068 0.000 0.718 201 K HN 0.289 nan 8.250 nan 0.000 0.442 202 G N 1.302 110.159 108.800 0.095 0.000 2.421 202 G HA2 -0.262 3.704 3.960 0.010 0.000 0.216 202 G HA3 -0.262 3.704 3.960 0.010 0.000 0.216 202 G C 1.480 176.450 174.900 0.116 0.000 1.171 202 G CA 0.725 45.877 45.100 0.086 0.000 0.775 202 G HN 0.146 nan 8.290 nan 0.000 0.543 203 M N 0.013 119.712 119.600 0.165 0.000 2.175 203 M HA -0.047 4.439 4.480 0.010 0.000 0.264 203 M C 2.680 179.093 176.300 0.188 0.000 1.063 203 M CA 0.812 56.237 55.300 0.208 0.000 1.119 203 M CB -0.257 32.540 32.600 0.329 0.000 1.377 203 M HN 0.120 nan 8.290 nan 0.000 0.415 204 V N 0.345 120.355 119.914 0.160 0.000 2.295 204 V HA -0.234 3.892 4.120 0.010 0.000 0.246 204 V C 2.567 178.724 176.094 0.104 0.000 1.049 204 V CA 2.067 64.404 62.300 0.061 0.000 1.024 204 V CB -1.169 30.643 31.823 -0.017 0.000 0.648 204 V HN 0.520 nan 8.190 nan 0.000 0.447 205 A N -0.317 122.554 122.820 0.084 0.000 2.014 205 A HA 0.096 4.423 4.320 0.010 0.000 0.218 205 A C 2.364 179.990 177.584 0.071 0.000 1.163 205 A CA 1.511 53.581 52.037 0.056 0.000 0.652 205 A CB -0.540 18.484 19.000 0.039 0.000 0.808 205 A HN 0.537 nan 8.150 nan 0.000 0.449 206 A N -0.959 121.925 122.820 0.106 0.000 1.933 206 A HA -0.173 4.153 4.320 0.010 0.000 0.218 206 A C 2.090 179.781 177.584 0.178 0.000 1.175 206 A CA 1.249 53.355 52.037 0.116 0.000 0.628 206 A CB -0.856 18.215 19.000 0.119 0.000 0.814 206 A HN 0.872 nan 8.150 nan 0.000 0.444 207 W N 0.265 121.540 121.300 -0.041 0.000 2.379 207 W HA -0.136 4.530 4.660 0.010 0.000 0.307 207 W C 2.398 178.873 176.519 -0.072 0.000 1.200 207 W CA 1.379 58.684 57.345 -0.068 0.000 1.297 207 W CB -0.164 29.238 29.460 -0.096 0.000 1.140 207 W HN 0.382 nan 8.180 nan 0.000 0.507 208 S N 0.352 115.998 115.700 -0.089 0.000 2.370 208 S HA -0.328 4.148 4.470 0.010 0.000 0.226 208 S C 1.896 176.377 174.600 -0.198 0.000 1.033 208 S CA 1.994 60.053 58.200 -0.236 0.000 1.011 208 S CB -0.590 62.549 63.200 -0.102 0.000 0.852 208 S HN 0.501 nan 8.310 nan 0.000 0.457 209 Q N 0.381 120.127 119.800 -0.090 0.000 2.119 209 Q HA -0.108 4.238 4.340 0.010 0.000 0.201 209 Q C 2.359 178.308 176.000 -0.085 0.000 0.972 209 Q CA 1.198 56.962 55.803 -0.065 0.000 0.847 209 Q CB -0.193 28.536 28.738 -0.015 0.000 0.903 209 Q HN 0.543 nan 8.270 nan 0.000 0.433 210 R N 0.158 120.613 120.500 -0.075 0.000 2.096 210 R HA -0.105 4.241 4.340 0.010 0.000 0.235 210 R C 2.194 178.363 176.300 -0.218 0.000 1.127 210 R CA 1.137 57.187 56.100 -0.083 0.000 0.968 210 R CB -0.236 30.080 30.300 0.027 0.000 0.861 210 R HN 0.327 nan 8.270 nan 0.000 0.440 211 L N 0.812 121.796 121.223 -0.398 0.000 2.265 211 L HA -0.162 4.184 4.340 0.010 0.000 0.215 211 L C 2.434 179.135 176.870 -0.281 0.000 1.117 211 L CA 1.181 55.732 54.840 -0.482 0.000 0.782 211 L CB -0.341 41.311 42.059 -0.677 0.000 0.914 211 L HN 0.337 nan 8.230 nan 0.000 0.441 212 Q N -0.446 119.243 119.800 -0.186 0.000 2.197 212 Q HA -0.186 4.160 4.340 0.010 0.000 0.207 212 Q C 1.384 177.354 176.000 -0.050 0.000 0.984 212 Q CA 1.949 57.698 55.803 -0.090 0.000 0.869 212 Q CB -0.208 28.493 28.738 -0.062 0.000 0.906 212 Q HN 0.586 nan 8.270 nan 0.000 0.426 213 T N -2.815 111.691 114.554 -0.080 0.000 3.228 213 T HA 0.213 4.569 4.350 0.010 0.000 0.278 213 T C 1.090 175.732 174.700 -0.097 0.000 1.014 213 T CA -0.398 61.677 62.100 -0.041 0.000 0.904 213 T CB 0.141 68.996 68.868 -0.021 0.000 1.110 213 T HN 0.011 nan 8.240 nan 0.000 0.541 214 I N 0.719 121.140 120.570 -0.248 0.000 2.361 214 I HA 0.092 4.268 4.170 0.010 0.000 0.251 214 I C 1.312 177.196 176.117 -0.389 0.000 1.133 214 I CA 0.748 61.813 61.300 -0.392 0.000 1.413 214 I CB -0.330 37.285 38.000 -0.643 0.000 1.073 214 I HN 0.448 nan 8.210 nan 0.000 0.424 215 W N 0.449 121.730 121.300 -0.032 0.000 2.699 215 W HA -0.009 4.657 4.660 0.010 0.000 0.249 215 W C 2.055 178.567 176.519 -0.011 0.000 1.280 215 W CA 0.192 57.526 57.345 -0.018 0.000 1.345 215 W CB -0.332 29.116 29.460 -0.021 0.000 1.128 215 W HN -0.030 nan 8.180 nan 0.000 0.642 216 K N 0.346 120.818 120.400 0.120 0.000 2.393 216 K HA 0.047 4.373 4.320 0.010 0.000 0.193 216 K C 0.327 176.951 176.600 0.040 0.000 1.026 216 K CA 0.262 56.597 56.287 0.080 0.000 1.064 216 K CB 0.147 32.681 32.500 0.057 0.000 0.833 216 K HN 0.171 nan 8.250 nan 0.000 0.521 217 E N 1.499 121.703 120.200 0.008 0.000 2.373 217 E HA 0.061 4.417 4.350 0.010 0.000 0.263 217 E C -0.208 176.395 176.600 0.006 0.000 1.073 217 E CA -0.130 56.267 56.400 -0.005 0.000 0.894 217 E CB 0.830 30.507 29.700 -0.037 0.000 1.008 217 E HN 0.035 nan 8.360 nan 0.000 0.420 218 E N 2.116 122.318 120.200 0.004 0.000 2.248 218 E HA 0.286 4.642 4.350 0.010 0.000 0.272 218 E C -2.095 174.491 176.600 -0.024 0.000 1.008 218 E CA -1.973 54.427 56.400 0.000 0.000 0.856 218 E CB 0.527 30.229 29.700 0.004 0.000 1.120 218 E HN 0.306 nan 8.360 nan 0.000 0.397 219 P HA 0.160 nan 4.420 nan 0.000 0.272 219 P C 0.305 177.526 177.300 -0.132 0.000 1.240 219 P CA -0.302 62.751 63.100 -0.080 0.000 0.791 219 P CB 0.365 32.021 31.700 -0.072 0.000 0.978 220 I N -1.667 118.755 120.570 -0.247 0.000 3.004 220 I HA 0.347 4.523 4.170 0.010 0.000 0.287 220 I C -2.100 173.813 176.117 -0.341 0.000 1.144 220 I CA -2.404 58.657 61.300 -0.399 0.000 1.353 220 I CB -0.217 37.213 38.000 -0.949 0.000 1.417 220 I HN 0.111 nan 8.210 nan 0.000 0.602 221 P HA 0.096 nan 4.420 nan 0.000 0.279 221 P C -0.508 176.689 177.300 -0.172 0.000 1.318 221 P CA -0.302 62.720 63.100 -0.129 0.000 0.819 221 P CB 0.547 32.275 31.700 0.047 0.000 0.927 222 C N 5.457 124.680 119.300 -0.129 0.000 2.756 222 C HA 0.328 4.794 4.460 0.010 0.000 0.504 222 C C 0.785 176.007 174.990 0.387 0.000 1.028 222 C CA 0.222 59.270 59.018 0.050 0.000 1.167 222 C CB -2.363 25.362 27.740 -0.025 0.000 1.444 222 C HN 0.710 nan 8.230 nan 0.000 0.577 223 T N 0.035 114.854 114.554 0.440 0.000 2.907 223 T HA 0.631 4.987 4.350 0.010 0.000 0.290 223 T C 1.098 176.139 174.700 0.569 0.000 1.066 223 T CA -0.018 62.350 62.100 0.446 0.000 1.012 223 T CB 1.509 70.575 68.868 0.330 0.000 1.184 223 T HN 0.439 nan 8.240 nan 0.000 0.522 224 A N 0.186 123.231 122.820 0.375 0.000 1.948 224 A HA -0.187 4.139 4.320 0.010 0.000 0.220 224 A C 2.194 179.910 177.584 0.220 0.000 1.177 224 A CA 2.117 54.243 52.037 0.149 0.000 0.636 224 A CB -1.551 17.503 19.000 0.090 0.000 0.815 224 A HN 1.059 nan 8.150 nan 0.000 0.449 225 H N -2.697 116.488 119.070 0.191 0.000 2.357 225 H HA -0.202 4.360 4.556 0.010 0.000 0.301 225 H C 2.044 177.450 175.328 0.130 0.000 1.082 225 H CA 1.990 58.127 56.048 0.148 0.000 1.342 225 H CB -0.359 29.479 29.762 0.126 0.000 1.389 225 H HN 0.708 nan 8.280 nan 0.000 0.511 226 W N 1.537 122.832 121.300 -0.009 0.000 2.338 226 W HA -0.206 4.459 4.660 0.009 0.000 0.304 226 W C 2.187 178.516 176.519 -0.317 0.000 1.212 226 W CA 2.242 59.491 57.345 -0.160 0.000 1.264 226 W CB -0.383 29.006 29.460 -0.118 0.000 1.142 226 W HN 0.348 nan 8.180 nan 0.000 0.512 227 H N -2.466 116.549 119.070 -0.092 0.000 2.403 227 H HA 0.008 4.571 4.556 0.012 0.000 0.298 227 H C 1.250 176.175 175.328 -0.672 0.000 1.059 227 H CA 2.251 57.997 56.048 -0.503 0.000 1.363 227 H CB -0.323 28.930 29.762 -0.849 0.000 1.410 227 H HN 0.111 nan 8.280 nan 0.000 0.528 228 F N -1.379 118.601 119.950 0.051 0.000 2.752 228 F HA 0.355 4.888 4.527 0.010 0.000 0.310 228 F C 1.593 177.350 175.800 -0.073 0.000 1.097 228 F CA 0.511 58.522 58.000 0.018 0.000 1.238 228 F CB 0.294 39.206 39.000 -0.147 0.000 1.061 228 F HN 0.280 nan 8.300 nan 0.000 0.591 229 G N 0.535 109.260 108.800 -0.125 0.000 2.553 229 G HA2 -0.075 3.891 3.960 0.010 0.000 0.242 229 G HA3 -0.075 3.891 3.960 0.010 0.000 0.242 229 G C -0.323 174.559 174.900 -0.031 0.000 1.277 229 G CA 0.027 44.942 45.100 -0.308 0.000 0.910 229 G HN 0.536 nan 8.290 nan 0.000 0.576 230 Q N 0.000 119.830 119.800 0.050 0.000 2.315 230 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 230 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 230 Q CB 0.000 28.789 28.738 0.084 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481