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 1zx1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPX FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHF 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 0.000 177.482 177.584 -0.171 0.000 1.274 1 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 2 G N 1.192 109.890 108.800 -0.169 0.000 2.149 2 G HA2 -0.168 3.780 3.960 -0.020 0.000 0.235 2 G HA3 -0.168 3.780 3.960 -0.020 0.000 0.235 2 G C 0.011 174.811 174.900 -0.167 0.000 1.018 2 G CA 0.359 45.376 45.100 -0.137 0.000 0.728 2 G HN 0.776 nan 8.290 nan 0.000 0.508 3 K N 0.283 120.516 120.400 -0.279 0.000 2.295 3 K HA 0.367 4.675 4.320 -0.020 0.000 0.270 3 K C 0.486 177.019 176.600 -0.112 0.000 1.011 3 K CA 0.242 56.333 56.287 -0.326 0.000 0.953 3 K CB 0.939 32.934 32.500 -0.841 0.000 0.956 3 K HN 0.416 nan 8.250 nan 0.000 0.477 4 K N 1.216 121.611 120.400 -0.009 0.000 2.292 4 K HA 0.441 4.749 4.320 -0.020 0.000 0.257 4 K C -0.851 175.843 176.600 0.156 0.000 0.940 4 K CA -0.790 55.536 56.287 0.066 0.000 0.811 4 K CB 1.960 34.492 32.500 0.054 0.000 1.120 4 K HN 0.162 nan 8.250 nan 0.000 0.428 5 V N 3.510 123.510 119.914 0.144 0.000 2.540 5 V HA 0.373 4.481 4.120 -0.020 0.000 0.302 5 V C -1.059 175.077 176.094 0.070 0.000 1.035 5 V CA -1.029 61.357 62.300 0.142 0.000 0.873 5 V CB 1.646 33.554 31.823 0.142 0.000 0.992 5 V HN 0.575 nan 8.190 nan 0.000 0.428 6 L N 6.269 127.516 121.223 0.041 0.000 2.296 6 L HA 0.669 4.997 4.340 -0.020 0.000 0.286 6 L C -0.626 176.176 176.870 -0.113 0.000 1.023 6 L CA 0.160 54.992 54.840 -0.013 0.000 0.812 6 L CB 1.106 43.178 42.059 0.022 0.000 1.223 6 L HN 0.567 nan 8.230 nan 0.000 0.421 7 I N 6.004 126.510 120.570 -0.107 0.000 2.312 7 I HA 0.328 4.486 4.170 -0.020 0.000 0.290 7 I C -0.615 175.387 176.117 -0.193 0.000 1.008 7 I CA -0.751 60.462 61.300 -0.144 0.000 1.226 7 I CB 1.569 39.532 38.000 -0.061 0.000 1.371 7 I HN 0.285 nan 8.210 nan 0.000 0.468 8 V N 7.323 127.014 119.914 -0.371 0.000 2.350 8 V HA 0.211 4.319 4.120 -0.020 0.000 0.276 8 V C -0.713 175.295 176.094 -0.142 0.000 1.028 8 V CA -0.643 61.402 62.300 -0.425 0.000 0.860 8 V CB 0.783 32.056 31.823 -0.916 0.000 0.990 8 V HN 0.481 nan 8.190 nan 0.000 0.453 9 Y N 4.416 124.604 120.300 -0.186 0.000 2.341 9 Y HA 0.717 5.253 4.550 -0.023 0.000 0.338 9 Y C 0.045 175.943 175.900 -0.004 0.000 0.965 9 Y CA -1.189 56.882 58.100 -0.048 0.000 1.108 9 Y CB 1.804 40.254 38.460 -0.016 0.000 1.180 9 Y HN 0.602 nan 8.280 nan 0.000 0.458 10 A N 6.556 129.145 122.820 -0.385 0.000 3.105 10 A HA 0.381 4.689 4.320 -0.020 0.000 0.336 10 A C -1.487 176.005 177.584 -0.153 0.000 1.042 10 A CA -0.328 51.540 52.037 -0.282 0.000 0.851 10 A CB -0.305 18.576 19.000 -0.199 0.000 1.068 10 A HN 0.821 nan 8.150 nan 0.000 0.477 11 H N 0.281 119.033 119.070 -0.529 0.000 2.806 11 H HA 0.304 4.848 4.556 -0.021 0.000 0.367 11 H C 0.104 175.246 175.328 -0.310 0.000 1.136 11 H CA -0.264 55.593 56.048 -0.319 0.000 1.178 11 H CB 1.957 31.577 29.762 -0.237 0.000 1.718 11 H HN 0.442 nan 8.280 nan 0.000 0.540 12 Q N 1.410 120.845 119.800 -0.609 0.000 2.230 12 Q HA -0.055 4.273 4.340 -0.020 0.000 0.202 12 Q C -0.056 175.939 176.000 -0.008 0.000 0.963 12 Q CA 0.972 56.467 55.803 -0.514 0.000 0.866 12 Q CB 0.392 28.762 28.738 -0.613 0.000 0.931 12 Q HN 0.380 nan 8.270 nan 0.000 0.452 13 E N -0.265 120.119 120.200 0.308 0.000 2.182 13 E HA 0.203 4.541 4.350 -0.020 0.000 0.258 13 E C -2.244 174.473 176.600 0.194 0.000 0.879 13 E CA -2.579 53.957 56.400 0.226 0.000 0.754 13 E CB 1.285 31.110 29.700 0.209 0.000 1.162 13 E HN -0.195 nan 8.360 nan 0.000 0.419 14 P HA -0.138 nan 4.420 nan 0.000 0.218 14 P C 0.200 177.524 177.300 0.039 0.000 1.148 14 P CA 1.278 64.444 63.100 0.110 0.000 0.822 14 P CB 0.284 32.033 31.700 0.082 0.000 0.784 15 K N -0.410 120.011 120.400 0.035 0.000 2.444 15 K HA 0.093 4.401 4.320 -0.020 0.000 0.193 15 K C 0.945 177.546 176.600 0.001 0.000 1.024 15 K CA 0.078 56.375 56.287 0.015 0.000 1.077 15 K CB -0.081 32.435 32.500 0.027 0.000 0.833 15 K HN 0.255 nan 8.250 nan 0.000 0.517 16 S N -0.150 115.527 115.700 -0.039 0.000 2.596 16 S HA 0.017 4.475 4.470 -0.020 0.000 0.260 16 S C 0.954 175.510 174.600 -0.074 0.000 1.336 16 S CA -0.654 57.482 58.200 -0.106 0.000 0.993 16 S CB 0.364 63.278 63.200 -0.477 0.000 0.923 16 S HN 0.199 nan 8.310 nan 0.000 0.567 17 F N 1.717 121.569 119.950 -0.163 0.000 2.161 17 F HA -0.129 4.386 4.527 -0.019 0.000 0.300 17 F C 2.273 177.989 175.800 -0.140 0.000 1.089 17 F CA 1.953 59.880 58.000 -0.123 0.000 1.282 17 F CB -0.596 38.347 39.000 -0.095 0.000 1.010 17 F HN 0.655 nan 8.300 nan 0.000 0.485 18 N N 0.327 118.920 118.700 -0.178 0.000 2.104 18 N HA -0.168 4.560 4.740 -0.020 0.000 0.190 18 N C 2.109 177.578 175.510 -0.068 0.000 1.024 18 N CA 1.393 54.361 53.050 -0.136 0.000 0.853 18 N CB -0.819 37.655 38.487 -0.023 0.000 1.008 18 N HN 0.468 nan 8.380 nan 0.000 0.424 19 G N 0.269 109.018 108.800 -0.085 0.000 2.440 19 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.218 19 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.218 19 G C 1.763 176.545 174.900 -0.196 0.000 1.154 19 G CA 0.828 45.867 45.100 -0.102 0.000 0.767 19 G HN 0.253 nan 8.290 nan 0.000 0.552 20 S N 0.333 115.899 115.700 -0.224 0.000 2.383 20 S HA 0.031 4.489 4.470 -0.020 0.000 0.227 20 S C 2.289 176.749 174.600 -0.232 0.000 1.026 20 S CA 0.661 58.723 58.200 -0.230 0.000 0.981 20 S CB -0.197 62.842 63.200 -0.268 0.000 0.818 20 S HN 0.310 nan 8.310 nan 0.000 0.472 21 L N 1.321 122.345 121.223 -0.333 0.000 2.093 21 L HA -0.081 4.247 4.340 -0.020 0.000 0.208 21 L C 2.722 179.636 176.870 0.073 0.000 1.085 21 L CA 1.067 55.816 54.840 -0.151 0.000 0.755 21 L CB -0.458 41.335 42.059 -0.443 0.000 0.904 21 L HN 0.227 nan 8.230 nan 0.000 0.435 22 K N 0.648 120.987 120.400 -0.103 0.000 2.026 22 K HA -0.187 4.121 4.320 -0.020 0.000 0.208 22 K C 1.803 178.316 176.600 -0.145 0.000 1.048 22 K CA 1.650 57.834 56.287 -0.172 0.000 0.929 22 K CB -0.162 31.978 32.500 -0.600 0.000 0.713 22 K HN 0.305 nan 8.250 nan 0.000 0.439 23 N N 0.772 119.374 118.700 -0.164 0.000 2.166 23 N HA -0.127 4.601 4.740 -0.020 0.000 0.186 23 N C 1.896 177.354 175.510 -0.087 0.000 1.019 23 N CA 0.874 53.849 53.050 -0.124 0.000 0.856 23 N CB -0.428 37.992 38.487 -0.112 0.000 0.993 23 N HN -0.013 nan 8.380 nan 0.000 0.426 24 V N 1.398 121.274 119.914 -0.063 0.000 2.407 24 V HA -0.170 3.937 4.120 -0.020 0.000 0.248 24 V C 2.308 178.313 176.094 -0.148 0.000 1.055 24 V CA 1.710 63.964 62.300 -0.076 0.000 1.049 24 V CB -0.787 31.023 31.823 -0.021 0.000 0.662 24 V HN 0.301 nan 8.190 nan 0.000 0.455 25 A N -0.382 122.367 122.820 -0.119 0.000 1.873 25 A HA -0.138 4.170 4.320 -0.020 0.000 0.215 25 A C 2.379 179.880 177.584 -0.139 0.000 1.186 25 A CA 1.908 53.825 52.037 -0.200 0.000 0.616 25 A CB -0.678 18.304 19.000 -0.029 0.000 0.823 25 A HN 0.308 nan 8.150 nan 0.000 0.442 26 V N 0.625 120.483 119.914 -0.094 0.000 2.252 26 V HA -0.335 3.773 4.120 -0.020 0.000 0.249 26 V C 2.355 178.406 176.094 -0.072 0.000 1.056 26 V CA 2.712 64.966 62.300 -0.076 0.000 1.022 26 V CB -0.920 30.857 31.823 -0.076 0.000 0.641 26 V HN 0.777 nan 8.190 nan 0.000 0.445 27 D N -0.642 119.711 120.400 -0.079 0.000 2.117 27 D HA -0.228 4.400 4.640 -0.020 0.000 0.197 27 D C 2.120 178.376 176.300 -0.073 0.000 0.987 27 D CA 1.463 55.423 54.000 -0.068 0.000 0.829 27 D CB -0.048 40.713 40.800 -0.066 0.000 0.961 27 D HN 0.428 nan 8.370 nan 0.000 0.460 28 E N -0.067 120.068 120.200 -0.108 0.000 2.046 28 E HA -0.079 4.259 4.350 -0.020 0.000 0.190 28 E C 2.134 178.685 176.600 -0.081 0.000 0.982 28 E CA 0.976 57.306 56.400 -0.117 0.000 0.800 28 E CB -0.398 29.184 29.700 -0.197 0.000 0.756 28 E HN 0.403 nan 8.360 nan 0.000 0.449 29 L N 0.032 121.207 121.223 -0.080 0.000 2.093 29 L HA -0.117 4.211 4.340 -0.020 0.000 0.208 29 L C 2.645 179.520 176.870 0.010 0.000 1.085 29 L CA 1.344 56.180 54.840 -0.006 0.000 0.755 29 L CB -0.612 41.448 42.059 0.002 0.000 0.904 29 L HN 0.146 nan 8.230 nan 0.000 0.435 30 S N -0.103 115.588 115.700 -0.016 0.000 2.356 30 S HA -0.239 4.219 4.470 -0.020 0.000 0.223 30 S C 2.250 176.841 174.600 -0.014 0.000 1.032 30 S CA 1.299 59.491 58.200 -0.014 0.000 1.005 30 S CB -0.198 62.989 63.200 -0.023 0.000 0.867 30 S HN 0.294 nan 8.310 nan 0.000 0.449 31 R N 0.318 120.805 120.500 -0.022 0.000 2.096 31 R HA -0.059 4.269 4.340 -0.020 0.000 0.235 31 R C 2.434 178.727 176.300 -0.012 0.000 1.127 31 R CA 1.695 57.783 56.100 -0.020 0.000 0.968 31 R CB -0.306 29.977 30.300 -0.028 0.000 0.861 31 R HN 0.583 nan 8.270 nan 0.000 0.440 32 Q N -1.437 118.362 119.800 -0.001 0.000 2.364 32 Q HA -0.034 4.294 4.340 -0.020 0.000 0.207 32 Q C 0.906 176.903 176.000 -0.004 0.000 0.970 32 Q CA 0.958 56.769 55.803 0.014 0.000 0.888 32 Q CB 0.383 29.160 28.738 0.065 0.000 0.951 32 Q HN 0.679 nan 8.270 nan 0.000 0.469 33 G N -0.387 108.408 108.800 -0.009 0.000 2.163 33 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.213 33 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.213 33 G C 0.134 175.016 174.900 -0.030 0.000 0.991 33 G CA -0.224 44.861 45.100 -0.024 0.000 0.653 33 G HN 0.334 nan 8.290 nan 0.000 0.518 34 C N 1.518 120.814 119.300 -0.006 0.000 2.689 34 C HA 0.564 5.012 4.460 -0.020 0.000 0.409 34 C C 1.321 176.314 174.990 0.006 0.000 1.293 34 C CA 0.318 59.338 59.018 0.003 0.000 2.136 34 C CB 0.519 28.315 27.740 0.094 0.000 2.719 34 C HN 0.513 nan 8.230 nan 0.000 0.644 35 T N 2.617 117.174 114.554 0.005 0.000 2.761 35 T HA 0.445 4.783 4.350 -0.020 0.000 0.296 35 T C -0.115 174.604 174.700 0.032 0.000 0.934 35 T CA -0.077 62.030 62.100 0.012 0.000 1.091 35 T CB 0.369 69.242 68.868 0.007 0.000 0.896 35 T HN 0.491 nan 8.240 nan 0.000 0.515 36 V N 3.688 123.616 119.914 0.024 0.000 2.735 36 V HA 0.667 4.775 4.120 -0.020 0.000 0.310 36 V C 0.062 176.167 176.094 0.018 0.000 1.061 36 V CA -0.817 61.497 62.300 0.024 0.000 0.913 36 V CB 2.378 34.206 31.823 0.009 0.000 1.005 36 V HN 0.917 nan 8.190 nan 0.000 0.428 37 T N 2.853 117.419 114.554 0.019 0.000 2.916 37 T HA 0.635 4.973 4.350 -0.020 0.000 0.298 37 T C -0.873 173.830 174.700 0.004 0.000 1.031 37 T CA -0.465 61.648 62.100 0.021 0.000 0.993 37 T CB 1.947 70.840 68.868 0.041 0.000 1.045 37 T HN 0.383 nan 8.240 nan 0.000 0.454 38 V N 2.441 122.358 119.914 0.004 0.000 2.448 38 V HA 0.483 4.591 4.120 -0.020 0.000 0.295 38 V C -0.067 176.040 176.094 0.021 0.000 1.025 38 V CA -0.796 61.501 62.300 -0.005 0.000 0.859 38 V CB 2.001 33.813 31.823 -0.018 0.000 0.988 38 V HN 0.971 nan 8.190 nan 0.000 0.431 39 S N 3.087 118.787 115.700 0.000 0.000 2.466 39 S HA 0.196 4.654 4.470 -0.020 0.000 0.313 39 S C -0.187 174.430 174.600 0.029 0.000 1.078 39 S CA -0.386 57.819 58.200 0.008 0.000 1.115 39 S CB 0.215 63.388 63.200 -0.046 0.000 1.006 39 S HN 0.813 nan 8.310 nan 0.000 0.487 40 D N 3.874 124.343 120.400 0.116 0.000 2.453 40 D HA 0.157 4.785 4.640 -0.020 0.000 0.223 40 D C 1.120 177.488 176.300 0.113 0.000 1.183 40 D CA -0.300 53.834 54.000 0.222 0.000 0.933 40 D CB 0.186 41.149 40.800 0.271 0.000 1.038 40 D HN 0.399 nan 8.370 nan 0.000 0.513 41 L N 3.017 124.225 121.223 -0.025 0.000 2.042 41 L HA -0.242 4.086 4.340 -0.020 0.000 0.210 41 L C 1.694 178.551 176.870 -0.022 0.000 1.076 41 L CA 1.082 55.870 54.840 -0.087 0.000 0.749 41 L CB -0.546 41.341 42.059 -0.287 0.000 0.893 41 L HN 0.444 nan 8.230 nan 0.000 0.432 42 Y N -0.026 120.292 120.300 0.031 0.000 2.224 42 Y HA -0.181 4.359 4.550 -0.016 0.000 0.289 42 Y C 2.655 178.605 175.900 0.084 0.000 1.146 42 Y CA 1.105 59.236 58.100 0.051 0.000 1.182 42 Y CB -0.620 37.843 38.460 0.004 0.000 0.983 42 Y HN 0.122 nan 8.280 nan 0.000 0.524 43 A N -0.337 122.629 122.820 0.244 0.000 1.969 43 A HA -0.149 4.159 4.320 -0.020 0.000 0.218 43 A C 2.011 179.688 177.584 0.157 0.000 1.169 43 A CA 1.499 53.648 52.037 0.186 0.000 0.635 43 A CB -0.698 18.407 19.000 0.175 0.000 0.810 43 A HN 0.467 nan 8.150 nan 0.000 0.445 44 M N -1.121 118.578 119.600 0.165 0.000 2.618 44 M HA 0.072 4.540 4.480 -0.020 0.000 0.240 44 M C 0.666 177.066 176.300 0.166 0.000 1.123 44 M CA 0.238 55.640 55.300 0.169 0.000 1.060 44 M CB -0.153 32.578 32.600 0.219 0.000 1.535 44 M HN 0.413 nan 8.290 nan 0.000 0.507 45 N N 1.232 120.027 118.700 0.159 0.000 2.714 45 N HA -0.242 4.486 4.740 -0.020 0.000 0.252 45 N C -0.766 174.821 175.510 0.129 0.000 1.014 45 N CA 0.190 53.320 53.050 0.134 0.000 0.735 45 N CB -1.217 37.328 38.487 0.098 0.000 0.924 45 N HN 0.317 nan 8.380 nan 0.000 0.540 46 F N 0.993 120.949 119.950 0.011 0.000 2.612 46 F HA 0.056 4.559 4.527 -0.040 0.000 0.389 46 F C 1.042 176.849 175.800 0.012 0.000 1.055 46 F CA -0.110 57.905 58.000 0.025 0.000 1.232 46 F CB 0.442 39.466 39.000 0.041 0.000 1.044 46 F HN 0.232 nan 8.300 nan 0.000 0.560 47 E N 8.480 128.314 120.200 -0.610 0.000 2.220 47 E HA 0.187 4.525 4.350 -0.020 0.000 0.272 47 E C -2.204 174.136 176.600 -0.434 0.000 1.099 47 E CA -1.845 54.297 56.400 -0.430 0.000 0.907 47 E CB 0.948 30.435 29.700 -0.355 0.000 1.022 47 E HN 0.301 nan 8.360 nan 0.000 0.428 48 P HA 0.061 nan 4.420 nan 0.000 0.239 48 P C -0.510 176.771 177.300 -0.032 0.000 1.188 48 P CA 0.303 63.413 63.100 0.016 0.000 0.794 48 P CB 0.414 32.147 31.700 0.056 0.000 0.937 49 R N 0.728 121.184 120.500 -0.073 0.000 2.389 49 R HA 0.511 4.839 4.340 -0.020 0.000 0.295 49 R C 0.190 176.418 176.300 -0.121 0.000 1.075 49 R CA -0.422 55.629 56.100 -0.083 0.000 1.005 49 R CB 0.505 30.765 30.300 -0.067 0.000 0.987 49 R HN -0.024 nan 8.270 nan 0.000 0.452 50 A N 2.909 125.595 122.820 -0.222 0.000 2.527 50 A HA 0.277 4.585 4.320 -0.020 0.000 0.313 50 A C 0.242 177.681 177.584 -0.242 0.000 1.410 50 A CA -0.298 51.443 52.037 -0.494 0.000 1.060 50 A CB -0.085 18.258 19.000 -1.095 0.000 1.137 50 A HN 0.793 nan 8.150 nan 0.000 0.542 51 T N -1.418 113.187 114.554 0.085 0.000 2.831 51 T HA 0.483 4.821 4.350 -0.020 0.000 0.287 51 T C 0.523 175.347 174.700 0.206 0.000 1.070 51 T CA 0.059 62.222 62.100 0.105 0.000 1.010 51 T CB 1.262 70.103 68.868 -0.046 0.000 1.264 51 T HN 0.401 nan 8.240 nan 0.000 0.532 52 D N -0.185 120.057 120.400 -0.264 0.000 2.309 52 D HA -0.089 4.539 4.640 -0.020 0.000 0.212 52 D C 1.379 177.650 176.300 -0.048 0.000 0.968 52 D CA 0.818 54.653 54.000 -0.276 0.000 0.882 52 D CB -0.312 40.069 40.800 -0.698 0.000 0.918 52 D HN 0.635 nan 8.370 nan 0.000 0.503 53 K N -0.028 120.346 120.400 -0.042 0.000 2.360 53 K HA -0.092 4.216 4.320 -0.020 0.000 0.201 53 K C 0.729 177.342 176.600 0.021 0.000 1.046 53 K CA 1.020 57.296 56.287 -0.019 0.000 0.945 53 K CB 0.037 32.515 32.500 -0.036 0.000 0.750 53 K HN 0.175 nan 8.250 nan 0.000 0.464 54 D N 0.471 120.922 120.400 0.084 0.000 2.348 54 D HA -0.027 4.601 4.640 -0.020 0.000 0.216 54 D C 0.013 176.342 176.300 0.048 0.000 0.970 54 D CA 0.801 54.854 54.000 0.088 0.000 0.889 54 D CB 0.083 41.004 40.800 0.201 0.000 0.912 54 D HN 0.088 nan 8.370 nan 0.000 0.524 55 I N 0.698 121.299 120.570 0.052 0.000 2.355 55 I HA 0.100 4.258 4.170 -0.020 0.000 0.288 55 I C 0.188 176.314 176.117 0.015 0.000 0.999 55 I CA -0.324 60.994 61.300 0.030 0.000 1.163 55 I CB 1.839 39.874 38.000 0.059 0.000 1.316 55 I HN -0.366 nan 8.210 nan 0.000 0.454 56 T N 5.034 119.587 114.554 -0.001 0.000 2.869 56 T HA 0.587 4.925 4.350 -0.020 0.000 0.295 56 T C 0.705 175.400 174.700 -0.008 0.000 0.987 56 T CA 0.331 62.426 62.100 -0.008 0.000 1.109 56 T CB 1.000 69.859 68.868 -0.015 0.000 0.932 56 T HN 1.085 nan 8.240 nan 0.000 0.518 57 G N 3.164 111.959 108.800 -0.008 0.000 2.598 57 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.244 57 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.244 57 G C 0.091 174.990 174.900 -0.001 0.000 1.302 57 G CA -0.450 44.645 45.100 -0.007 0.000 0.903 57 G HN 1.185 nan 8.290 nan 0.000 0.575 58 T N -0.215 114.339 114.554 -0.001 0.000 2.932 58 T HA 0.493 4.831 4.350 -0.020 0.000 0.312 58 T C 0.906 175.617 174.700 0.017 0.000 1.071 58 T CA -0.003 62.101 62.100 0.007 0.000 1.128 58 T CB 0.840 69.710 68.868 0.003 0.000 0.984 58 T HN 0.726 nan 8.240 nan 0.000 0.549 59 L N 2.279 123.523 121.223 0.035 0.000 2.375 59 L HA 0.238 4.565 4.340 -0.020 0.000 0.271 59 L C 2.005 178.898 176.870 0.039 0.000 1.107 59 L CA -0.554 54.322 54.840 0.061 0.000 0.806 59 L CB 1.109 43.237 42.059 0.115 0.000 1.146 59 L HN 0.860 nan 8.230 nan 0.000 0.447 60 S N 1.354 117.071 115.700 0.029 0.000 2.359 60 S HA -0.185 4.273 4.470 -0.020 0.000 0.222 60 S C 0.833 175.446 174.600 0.021 0.000 1.038 60 S CA 1.662 59.867 58.200 0.009 0.000 1.051 60 S CB -0.113 63.080 63.200 -0.012 0.000 0.944 60 S HN 0.723 nan 8.310 nan 0.000 0.433 61 N N -0.053 118.671 118.700 0.040 0.000 2.576 61 N HA 0.372 5.100 4.740 -0.020 0.000 0.269 61 N C -2.175 173.388 175.510 0.088 0.000 1.058 61 N CA -2.038 51.041 53.050 0.049 0.000 0.860 61 N CB 1.989 40.495 38.487 0.033 0.000 1.249 61 N HN 0.055 nan 8.380 nan 0.000 0.525 62 P HA -0.002 nan 4.420 nan 0.000 0.222 62 P C 1.027 178.374 177.300 0.079 0.000 1.153 62 P CA 0.982 64.131 63.100 0.082 0.000 0.798 62 P CB 0.347 32.076 31.700 0.048 0.000 0.796 63 E N 0.563 120.800 120.200 0.062 0.000 2.077 63 E HA -0.029 4.309 4.350 -0.020 0.000 0.193 63 E C 1.161 177.803 176.600 0.071 0.000 0.989 63 E CA 1.225 57.657 56.400 0.054 0.000 0.800 63 E CB -0.789 28.934 29.700 0.038 0.000 0.746 63 E HN 0.167 nan 8.360 nan 0.000 0.452 64 V N 0.252 120.219 119.914 0.087 0.000 2.524 64 V HA 0.475 4.583 4.120 -0.020 0.000 0.297 64 V C -1.221 174.961 176.094 0.145 0.000 1.035 64 V CA -0.883 61.479 62.300 0.103 0.000 0.867 64 V CB 1.455 33.315 31.823 0.061 0.000 1.004 64 V HN 0.489 nan 8.190 nan 0.000 0.426 65 F N 5.418 125.387 119.950 0.033 0.000 2.411 65 F HA 0.550 5.062 4.527 -0.025 0.000 0.355 65 F C 0.274 176.111 175.800 0.061 0.000 1.117 65 F CA -0.015 58.012 58.000 0.045 0.000 1.139 65 F CB 0.761 39.792 39.000 0.051 0.000 1.120 65 F HN 0.519 nan 8.300 nan 0.000 0.493 66 N N 6.054 124.373 118.700 -0.635 0.000 2.531 66 N HA 0.020 4.748 4.740 -0.020 0.000 0.268 66 N C 0.242 175.340 175.510 -0.687 0.000 1.023 66 N CA -0.343 52.429 53.050 -0.464 0.000 0.896 66 N CB 0.535 38.899 38.487 -0.205 0.000 1.233 66 N HN 0.826 nan 8.380 nan 0.000 0.512 67 Y N 3.493 123.356 120.300 -0.728 0.000 2.165 67 Y HA -0.053 4.484 4.550 -0.022 0.000 0.286 67 Y C 1.967 177.747 175.900 -0.199 0.000 1.155 67 Y CA 2.487 60.294 58.100 -0.489 0.000 1.164 67 Y CB -0.113 38.282 38.460 -0.108 0.000 0.978 67 Y HN 0.611 nan 8.280 nan 0.000 0.513 68 G N -0.830 107.949 108.800 -0.035 0.000 2.421 68 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.216 68 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.216 68 G C 1.680 176.541 174.900 -0.065 0.000 1.171 68 G CA 1.336 46.432 45.100 -0.006 0.000 0.775 68 G HN 0.348 nan 8.290 nan 0.000 0.543 69 V N 0.413 120.278 119.914 -0.083 0.000 2.379 69 V HA -0.093 4.015 4.120 -0.020 0.000 0.245 69 V C 2.597 178.645 176.094 -0.078 0.000 1.044 69 V CA 2.106 64.386 62.300 -0.032 0.000 1.036 69 V CB -0.342 31.457 31.823 -0.039 0.000 0.664 69 V HN 0.412 nan 8.190 nan 0.000 0.453 70 E N 0.083 120.161 120.200 -0.203 0.000 2.208 70 E HA -0.156 4.182 4.350 -0.020 0.000 0.193 70 E C 2.280 178.778 176.600 -0.170 0.000 0.988 70 E CA 1.545 57.840 56.400 -0.174 0.000 0.828 70 E CB -0.057 29.534 29.700 -0.181 0.000 0.763 70 E HN 0.841 nan 8.360 nan 0.000 0.478 71 T N -1.861 112.522 114.554 -0.286 0.000 2.896 71 T HA -0.158 4.180 4.350 -0.020 0.000 0.263 71 T C 1.802 176.478 174.700 -0.039 0.000 1.050 71 T CA 1.211 63.166 62.100 -0.242 0.000 1.140 71 T CB -0.350 68.240 68.868 -0.463 0.000 0.877 71 T HN 0.167 nan 8.240 nan 0.000 0.457 72 H N 2.039 121.032 119.070 -0.129 0.000 2.319 72 H HA -0.019 4.523 4.556 -0.024 0.000 0.299 72 H C 2.234 177.561 175.328 -0.002 0.000 1.092 72 H CA 1.964 57.970 56.048 -0.070 0.000 1.302 72 H CB -0.356 29.353 29.762 -0.088 0.000 1.373 72 H HN 0.251 nan 8.280 nan 0.000 0.497 73 E N 0.202 120.309 120.200 -0.154 0.000 2.072 73 E HA -0.083 4.255 4.350 -0.020 0.000 0.191 73 E C 2.415 178.951 176.600 -0.107 0.000 0.985 73 E CA 1.018 57.304 56.400 -0.190 0.000 0.801 73 E CB -0.642 28.985 29.700 -0.121 0.000 0.750 73 E HN 0.592 nan 8.360 nan 0.000 0.452 74 A N 0.403 123.188 122.820 -0.058 0.000 1.930 74 A HA -0.199 4.109 4.320 -0.020 0.000 0.217 74 A C 2.146 179.711 177.584 -0.032 0.000 1.175 74 A CA 1.358 53.369 52.037 -0.043 0.000 0.627 74 A CB -0.788 18.192 19.000 -0.033 0.000 0.815 74 A HN 0.347 nan 8.150 nan 0.000 0.443 75 Y N 0.691 120.937 120.300 -0.090 0.000 2.097 75 Y HA -0.224 4.302 4.550 -0.039 0.000 0.282 75 Y C 2.250 178.109 175.900 -0.067 0.000 1.152 75 Y CA 2.393 60.454 58.100 -0.064 0.000 1.136 75 Y CB -0.239 38.207 38.460 -0.022 0.000 0.975 75 Y HN 0.245 nan 8.280 nan 0.000 0.498 76 K N -0.307 120.062 120.400 -0.051 0.000 2.147 76 K HA -0.180 4.128 4.320 -0.020 0.000 0.205 76 K C 1.735 178.235 176.600 -0.166 0.000 1.049 76 K CA 1.726 57.941 56.287 -0.120 0.000 0.936 76 K CB -0.112 32.316 32.500 -0.121 0.000 0.722 76 K HN 0.484 nan 8.250 nan 0.000 0.446 77 Q N -0.074 119.639 119.800 -0.145 0.000 2.247 77 Q HA 0.139 4.467 4.340 -0.020 0.000 0.204 77 Q C -0.682 175.241 176.000 -0.128 0.000 0.872 77 Q CA -0.138 55.594 55.803 -0.118 0.000 0.951 77 Q CB 0.664 29.350 28.738 -0.087 0.000 1.099 77 Q HN 0.080 nan 8.270 nan 0.000 0.501 78 R N 0.006 120.395 120.500 -0.185 0.000 3.422 78 R HA -0.140 4.188 4.340 -0.020 0.000 0.267 78 R C -0.218 176.015 176.300 -0.112 0.000 1.074 78 R CA 0.945 56.936 56.100 -0.180 0.000 0.718 78 R CB -2.561 27.645 30.300 -0.156 0.000 1.157 78 R HN 0.281 nan 8.270 nan 0.000 0.440 79 S N -1.601 114.045 115.700 -0.090 0.000 2.751 79 S HA 0.394 4.852 4.470 -0.020 0.000 0.247 79 S C 0.268 174.845 174.600 -0.039 0.000 1.103 79 S CA -0.910 57.256 58.200 -0.056 0.000 1.090 79 S CB 0.401 63.574 63.200 -0.045 0.000 0.928 79 S HN 0.235 nan 8.310 nan 0.000 0.502 80 L N 2.093 123.292 121.223 -0.040 0.000 2.418 80 L HA 0.665 4.993 4.340 -0.020 0.000 0.265 80 L C 1.000 177.858 176.870 -0.019 0.000 1.143 80 L CA -0.695 54.133 54.840 -0.020 0.000 0.809 80 L CB 0.763 42.819 42.059 -0.005 0.000 1.124 80 L HN 0.451 nan 8.230 nan 0.000 0.456 81 A N 1.209 124.024 122.820 -0.009 0.000 2.531 81 A HA 0.094 4.402 4.320 -0.020 0.000 0.236 81 A C 1.323 178.901 177.584 -0.010 0.000 1.062 81 A CA 0.384 52.414 52.037 -0.011 0.000 0.760 81 A CB 0.201 19.194 19.000 -0.012 0.000 0.995 81 A HN 0.939 nan 8.150 nan 0.000 0.501 82 S N 1.222 116.918 115.700 -0.007 0.000 2.419 82 S HA -0.217 4.241 4.470 -0.020 0.000 0.235 82 S C 1.286 175.899 174.600 0.022 0.000 1.019 82 S CA 1.464 59.665 58.200 0.002 0.000 0.982 82 S CB -0.472 62.731 63.200 0.005 0.000 0.789 82 S HN 0.871 nan 8.310 nan 0.000 0.490 83 D N 1.977 122.394 120.400 0.028 0.000 2.178 83 D HA -0.101 4.527 4.640 -0.020 0.000 0.202 83 D C 1.935 178.307 176.300 0.120 0.000 0.974 83 D CA 0.879 54.928 54.000 0.082 0.000 0.841 83 D CB -0.547 40.282 40.800 0.048 0.000 0.953 83 D HN 0.541 nan 8.370 nan 0.000 0.478 84 I N 1.409 122.008 120.570 0.048 0.000 2.202 84 I HA -0.228 3.930 4.170 -0.020 0.000 0.242 84 I C 2.772 178.858 176.117 -0.052 0.000 1.091 84 I CA 1.824 63.131 61.300 0.011 0.000 1.368 84 I CB -0.537 37.456 38.000 -0.013 0.000 1.058 84 I HN 0.160 nan 8.210 nan 0.000 0.410 85 T N -2.286 112.243 114.554 -0.041 0.000 2.867 85 T HA -0.149 4.189 4.350 -0.020 0.000 0.268 85 T C 1.514 176.191 174.700 -0.038 0.000 1.057 85 T CA 1.250 63.311 62.100 -0.066 0.000 1.136 85 T CB -0.414 68.423 68.868 -0.052 0.000 0.874 85 T HN 0.182 nan 8.240 nan 0.000 0.466 86 D N 1.445 121.852 120.400 0.012 0.000 2.123 86 D HA -0.084 4.544 4.640 -0.020 0.000 0.196 86 D C 2.345 178.680 176.300 0.059 0.000 0.992 86 D CA 1.069 55.096 54.000 0.046 0.000 0.833 86 D CB -0.199 40.648 40.800 0.078 0.000 0.954 86 D HN 0.445 nan 8.370 nan 0.000 0.455 87 E N 0.748 120.983 120.200 0.059 0.000 2.106 87 E HA -0.124 4.214 4.350 -0.020 0.000 0.192 87 E C 2.162 178.762 176.600 -0.001 0.000 0.984 87 E CA 0.593 57.041 56.400 0.079 0.000 0.806 87 E CB -0.266 29.446 29.700 0.019 0.000 0.750 87 E HN 0.507 nan 8.360 nan 0.000 0.458 88 Q N 0.555 120.242 119.800 -0.188 0.000 2.124 88 Q HA -0.111 4.217 4.340 -0.020 0.000 0.202 88 Q C 2.303 178.267 176.000 -0.059 0.000 0.977 88 Q CA 1.291 56.843 55.803 -0.419 0.000 0.850 88 Q CB -0.067 28.128 28.738 -0.906 0.000 0.901 88 Q HN 0.003 nan 8.270 nan 0.000 0.429 89 K N 0.947 121.347 120.400 0.001 0.000 2.097 89 K HA -0.124 4.184 4.320 -0.020 0.000 0.206 89 K C 1.896 178.572 176.600 0.127 0.000 1.049 89 K CA 1.284 57.620 56.287 0.081 0.000 0.933 89 K CB -0.207 32.325 32.500 0.053 0.000 0.717 89 K HN 0.310 nan 8.250 nan 0.000 0.442 90 K N 0.095 120.574 120.400 0.132 0.000 2.057 90 K HA -0.047 4.261 4.320 -0.020 0.000 0.207 90 K C 2.157 178.884 176.600 0.213 0.000 1.049 90 K CA 1.429 57.810 56.287 0.157 0.000 0.931 90 K CB -0.307 32.292 32.500 0.165 0.000 0.714 90 K HN 0.035 nan 8.250 nan 0.000 0.440 91 V N 1.248 121.339 119.914 0.294 0.000 2.323 91 V HA -0.207 3.900 4.120 -0.020 0.000 0.244 91 V C 2.388 178.687 176.094 0.342 0.000 1.041 91 V CA 1.555 64.093 62.300 0.395 0.000 1.025 91 V CB -0.452 31.716 31.823 0.574 0.000 0.656 91 V HN 0.311 nan 8.190 nan 0.000 0.451 92 R N 0.259 120.985 120.500 0.377 0.000 2.103 92 R HA -0.237 4.091 4.340 -0.020 0.000 0.242 92 R C 2.146 178.544 176.300 0.162 0.000 1.142 92 R CA 2.237 58.499 56.100 0.270 0.000 0.960 92 R CB -0.189 30.300 30.300 0.315 0.000 0.858 92 R HN 0.619 nan 8.270 nan 0.000 0.439 93 E N -0.181 120.112 120.200 0.155 0.000 2.216 93 E HA 0.038 4.376 4.350 -0.020 0.000 0.192 93 E C 0.156 176.822 176.600 0.111 0.000 0.988 93 E CA 0.332 56.798 56.400 0.110 0.000 0.834 93 E CB 0.201 29.958 29.700 0.095 0.000 0.772 93 E HN 0.381 nan 8.360 nan 0.000 0.479 94 A N 1.354 124.262 122.820 0.147 0.000 2.388 94 A HA 0.028 4.336 4.320 -0.020 0.000 0.257 94 A C 0.395 178.080 177.584 0.169 0.000 1.095 94 A CA -0.249 51.883 52.037 0.157 0.000 0.791 94 A CB 0.420 19.530 19.000 0.182 0.000 1.029 94 A HN 0.016 nan 8.150 nan 0.000 0.489 95 D N -0.007 120.504 120.400 0.185 0.000 2.301 95 D HA 0.104 4.732 4.640 -0.020 0.000 0.206 95 D C -0.161 176.331 176.300 0.320 0.000 0.979 95 D CA 0.886 55.020 54.000 0.223 0.000 0.874 95 D CB 0.351 41.261 40.800 0.183 0.000 0.968 95 D HN 0.358 nan 8.370 nan 0.000 0.510 96 L N 0.635 122.046 121.223 0.313 0.000 2.464 96 L HA 0.361 4.688 4.340 -0.020 0.000 0.266 96 L C -1.597 175.354 176.870 0.134 0.000 0.965 96 L CA -0.720 54.258 54.840 0.229 0.000 0.833 96 L CB 2.474 44.616 42.059 0.140 0.000 1.296 96 L HN -0.360 nan 8.230 nan 0.000 0.405 97 V N 6.305 126.261 119.914 0.070 0.000 2.378 97 V HA 0.490 4.598 4.120 -0.020 0.000 0.288 97 V C 0.036 175.970 176.094 -0.268 0.000 1.016 97 V CA -0.363 61.853 62.300 -0.139 0.000 0.840 97 V CB 1.345 33.074 31.823 -0.156 0.000 0.994 97 V HN 0.622 nan 8.190 nan 0.000 0.431 98 I N 5.234 125.637 120.570 -0.278 0.000 2.331 98 I HA 0.436 4.594 4.170 -0.020 0.000 0.292 98 I C -0.738 175.160 176.117 -0.366 0.000 0.998 98 I CA -0.132 61.066 61.300 -0.170 0.000 1.267 98 I CB 1.042 39.050 38.000 0.013 0.000 1.386 98 I HN 0.413 nan 8.210 nan 0.000 0.476 99 F N 4.583 124.530 119.950 -0.005 0.000 2.404 99 F HA 0.413 4.926 4.527 -0.022 0.000 0.354 99 F C 0.276 176.159 175.800 0.137 0.000 1.122 99 F CA -0.662 57.365 58.000 0.044 0.000 1.080 99 F CB 1.295 40.343 39.000 0.080 0.000 1.131 99 F HN 0.374 nan 8.300 nan 0.000 0.471 100 Q N 5.690 125.664 119.800 0.290 0.000 2.341 100 Q HA 0.608 4.936 4.340 -0.020 0.000 0.268 100 Q C -1.596 174.554 176.000 0.249 0.000 1.013 100 Q CA -0.585 55.306 55.803 0.147 0.000 0.798 100 Q CB 0.909 29.753 28.738 0.176 0.000 1.253 100 Q HN 0.526 nan 8.270 nan 0.000 0.457 101 F N 1.764 121.697 119.950 -0.029 0.000 2.678 101 F HA 0.825 5.341 4.527 -0.019 0.000 0.308 101 F C -2.896 172.863 175.800 -0.067 0.000 1.118 101 F CA -2.419 55.537 58.000 -0.074 0.000 0.959 101 F CB 1.177 40.099 39.000 -0.130 0.000 1.305 101 F HN 0.279 nan 8.300 nan 0.000 0.443 102 P HA 0.196 nan 4.420 nan 0.000 0.278 102 P C -0.792 176.587 177.300 0.132 0.000 1.238 102 P CA -0.210 62.924 63.100 0.057 0.000 0.794 102 P CB 1.818 33.634 31.700 0.193 0.000 0.955 103 L N 4.290 125.553 121.223 0.067 0.000 2.500 103 L HA 0.140 4.468 4.340 -0.020 0.000 0.272 103 L C -0.759 176.273 176.870 0.270 0.000 1.149 103 L CA 0.329 55.229 54.840 0.099 0.000 0.897 103 L CB -1.108 40.846 42.059 -0.175 0.000 1.178 103 L HN 0.215 nan 8.230 nan 0.000 0.473 104 Y N 4.710 125.028 120.300 0.030 0.000 2.328 104 Y HA 0.246 4.785 4.550 -0.018 0.000 0.333 104 Y C -0.531 175.421 175.900 0.088 0.000 0.958 104 Y CA -1.604 56.462 58.100 -0.056 0.000 1.167 104 Y CB 0.552 39.027 38.460 0.025 0.000 1.151 104 Y HN 0.653 nan 8.280 nan 0.000 0.470 105 W N 4.994 126.432 121.300 0.230 0.000 6.486 105 W HA -0.271 4.376 4.660 -0.022 0.000 0.411 105 W C 0.012 176.719 176.519 0.313 0.000 1.595 105 W CA 0.035 57.498 57.345 0.195 0.000 1.075 105 W CB -1.737 27.786 29.460 0.105 0.000 2.798 105 W HN 0.591 nan 8.180 nan 0.000 1.534 106 F N -1.183 118.855 119.950 0.147 0.000 3.084 106 F HA -0.342 4.172 4.527 -0.021 0.000 0.286 106 F C 1.013 176.854 175.800 0.068 0.000 0.855 106 F CA 1.447 59.445 58.000 -0.004 0.000 1.091 106 F CB -1.901 37.228 39.000 0.215 0.000 1.177 106 F HN 0.180 nan 8.300 nan 0.000 0.542 107 S N -1.847 114.006 115.700 0.256 0.000 2.755 107 S HA 0.775 5.233 4.470 -0.020 0.000 0.286 107 S C -0.606 174.081 174.600 0.144 0.000 1.207 107 S CA -0.247 58.092 58.200 0.231 0.000 0.892 107 S CB 0.991 64.332 63.200 0.234 0.000 1.240 107 S HN 0.725 nan 8.310 nan 0.000 0.525 108 V N 0.938 120.814 119.914 -0.063 0.000 2.732 108 V HA 0.648 4.756 4.120 -0.020 0.000 0.297 108 V C -2.663 173.334 176.094 -0.160 0.000 1.060 108 V CA -1.841 60.242 62.300 -0.362 0.000 1.038 108 V CB -0.123 31.314 31.823 -0.642 0.000 1.003 108 V HN 0.697 nan 8.190 nan 0.000 0.481 109 P HA 0.134 nan 4.420 nan 0.000 0.266 109 P C 0.814 178.073 177.300 -0.068 0.000 1.193 109 P CA 0.692 63.650 63.100 -0.238 0.000 0.770 109 P CB 0.591 31.989 31.700 -0.502 0.000 0.836 110 A N 3.431 126.296 122.820 0.076 0.000 1.948 110 A HA -0.230 4.078 4.320 -0.020 0.000 0.220 110 A C 2.048 179.643 177.584 0.018 0.000 1.177 110 A CA 1.655 53.731 52.037 0.065 0.000 0.636 110 A CB -1.524 17.543 19.000 0.112 0.000 0.815 110 A HN 0.675 nan 8.150 nan 0.000 0.449 111 I N -1.199 119.343 120.570 -0.047 0.000 2.286 111 I HA -0.212 3.946 4.170 -0.020 0.000 0.248 111 I C 2.222 178.333 176.117 -0.010 0.000 1.115 111 I CA 1.455 62.709 61.300 -0.076 0.000 1.392 111 I CB 0.006 37.768 38.000 -0.397 0.000 1.065 111 I HN 0.399 nan 8.210 nan 0.000 0.418 112 L N 0.904 122.051 121.223 -0.126 0.000 2.131 112 L HA -0.132 4.196 4.340 -0.020 0.000 0.206 112 L C 2.274 179.138 176.870 -0.010 0.000 1.087 112 L CA 1.748 56.508 54.840 -0.133 0.000 0.767 112 L CB -0.870 40.997 42.059 -0.321 0.000 0.917 112 L HN 0.035 nan 8.230 nan 0.000 0.441 113 K N 0.160 120.537 120.400 -0.038 0.000 2.063 113 K HA -0.067 4.241 4.320 -0.020 0.000 0.208 113 K C 1.989 178.653 176.600 0.107 0.000 1.048 113 K CA 1.687 57.981 56.287 0.011 0.000 0.928 113 K CB -1.096 31.404 32.500 -0.000 0.000 0.713 113 K HN 0.404 nan 8.250 nan 0.000 0.442 114 G N -0.812 108.080 108.800 0.153 0.000 2.422 114 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.218 114 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.218 114 G C 1.512 176.661 174.900 0.415 0.000 1.140 114 G CA 0.609 45.838 45.100 0.215 0.000 0.775 114 G HN 0.523 nan 8.290 nan 0.000 0.545 115 W N 1.107 122.568 121.300 0.268 0.000 2.335 115 W HA -0.098 4.556 4.660 -0.009 0.000 0.311 115 W C 2.686 179.296 176.519 0.152 0.000 1.213 115 W CA 1.797 59.248 57.345 0.177 0.000 1.274 115 W CB -0.058 29.260 29.460 -0.236 0.000 1.148 115 W HN 0.174 nan 8.180 nan 0.000 0.498 116 M N 0.354 120.248 119.600 0.491 0.000 2.065 116 M HA -0.258 4.210 4.480 -0.020 0.000 0.259 116 M C 1.664 178.046 176.300 0.137 0.000 1.069 116 M CA 2.194 57.674 55.300 0.299 0.000 1.110 116 M CB -0.821 31.898 32.600 0.198 0.000 1.328 116 M HN -0.130 nan 8.290 nan 0.000 0.405 117 D N -0.098 120.377 120.400 0.126 0.000 2.149 117 D HA -0.134 4.494 4.640 -0.020 0.000 0.198 117 D C 2.111 178.503 176.300 0.153 0.000 0.990 117 D CA 1.265 55.323 54.000 0.096 0.000 0.839 117 D CB -0.226 40.589 40.800 0.025 0.000 0.948 117 D HN 0.390 nan 8.370 nan 0.000 0.460 118 R N -0.199 120.385 120.500 0.140 0.000 2.175 118 R HA 0.131 4.459 4.340 -0.020 0.000 0.202 118 R C 2.227 178.552 176.300 0.040 0.000 1.018 118 R CA 0.198 56.401 56.100 0.173 0.000 1.029 118 R CB 0.164 30.558 30.300 0.156 0.000 0.959 118 R HN 0.089 nan 8.270 nan 0.000 0.480 119 V N 1.606 121.430 119.914 -0.150 0.000 2.446 119 V HA -0.022 4.086 4.120 -0.020 0.000 0.244 119 V C 1.358 177.350 176.094 -0.170 0.000 1.039 119 V CA 0.994 63.077 62.300 -0.361 0.000 1.045 119 V CB -0.091 31.127 31.823 -1.009 0.000 0.681 119 V HN 0.171 nan 8.190 nan 0.000 0.459 120 L N 2.456 123.673 121.223 -0.010 0.000 2.423 120 L HA 0.226 4.554 4.340 -0.020 0.000 0.249 120 L C 0.332 177.357 176.870 0.258 0.000 1.276 120 L CA -0.472 54.505 54.840 0.228 0.000 1.199 120 L CB -0.487 41.736 42.059 0.272 0.000 1.407 120 L HN 0.473 nan 8.230 nan 0.000 0.410 121 C N -0.719 118.654 119.300 0.122 0.000 2.325 121 C HA 0.438 4.886 4.460 -0.020 0.000 0.370 121 C C 0.499 175.257 174.990 -0.386 0.000 1.217 121 C CA -1.005 58.005 59.018 -0.014 0.000 2.254 121 C CB 1.207 28.912 27.740 -0.058 0.000 2.282 121 C HN 0.712 nan 8.230 nan 0.000 0.564 122 Q N 0.468 119.873 119.800 -0.657 0.000 2.364 122 Q HA 0.423 4.751 4.340 -0.020 0.000 0.267 122 Q C 1.323 176.973 176.000 -0.584 0.000 0.999 122 Q CA 1.510 56.607 55.803 -1.177 0.000 0.886 122 Q CB 0.493 28.629 28.738 -1.004 0.000 1.243 122 Q HN 1.591 nan 8.270 nan 0.000 0.415 123 G N 3.195 111.662 108.800 -0.555 0.000 2.317 123 G HA2 -0.349 3.599 3.960 -0.020 0.000 0.227 123 G HA3 -0.349 3.599 3.960 -0.020 0.000 0.227 123 G C 0.254 174.849 174.900 -0.508 0.000 1.042 123 G CA 0.371 45.315 45.100 -0.261 0.000 0.623 123 G HN 0.676 nan 8.290 nan 0.000 0.509 124 F N 1.887 121.278 119.950 -0.931 0.000 2.298 124 F HA 0.638 5.192 4.527 0.045 0.000 0.282 124 F C 2.453 178.061 175.800 -0.320 0.000 1.045 124 F CA 2.140 59.708 58.000 -0.719 0.000 1.280 124 F CB -0.204 38.352 39.000 -0.740 0.000 1.114 124 F HN 0.354 nan 8.300 nan 0.000 0.546 125 A N -0.814 121.772 122.820 -0.390 0.000 2.085 125 A HA 0.335 4.643 4.320 -0.020 0.000 0.208 125 A C -0.220 177.349 177.584 -0.026 0.000 1.191 125 A CA 0.599 52.485 52.037 -0.251 0.000 0.799 125 A CB -0.557 18.535 19.000 0.154 0.000 0.877 125 A HN 0.473 nan 8.150 nan 0.000 0.473 126 F N -3.314 116.548 119.950 -0.146 0.000 2.741 126 F HA 0.765 5.283 4.527 -0.016 0.000 0.313 126 F C -1.517 174.218 175.800 -0.108 0.000 1.153 126 F CA -1.502 56.422 58.000 -0.128 0.000 0.931 126 F CB 0.646 39.614 39.000 -0.054 0.000 1.335 126 F HN -0.135 nan 8.300 nan 0.000 0.460 127 D N 0.589 120.998 120.400 0.015 0.000 2.531 127 D HA 0.517 5.145 4.640 -0.020 0.000 0.244 127 D C -1.327 175.098 176.300 0.208 0.000 1.090 127 D CA -0.362 53.600 54.000 -0.063 0.000 0.989 127 D CB 2.837 43.569 40.800 -0.113 0.000 1.433 127 D HN 0.518 nan 8.370 nan 0.000 0.492 128 I N 3.039 123.685 120.570 0.127 0.000 2.428 128 I HA 0.289 4.446 4.170 -0.020 0.000 0.279 128 I C -1.900 174.247 176.117 0.050 0.000 1.040 128 I CA -1.458 59.960 61.300 0.197 0.000 1.171 128 I CB 0.041 38.189 38.000 0.247 0.000 1.312 128 I HN 0.124 nan 8.210 nan 0.000 0.470 132 Y N 0.067 120.137 120.300 -0.383 0.000 2.079 132 Y HA -0.399 4.141 4.550 -0.017 0.000 0.322 132 Y C 2.084 177.898 175.900 -0.143 0.000 0.850 132 Y CA 1.900 59.792 58.100 -0.347 0.000 1.946 132 Y CB -1.835 36.390 38.460 -0.392 0.000 0.837 132 Y HN 0.729 nan 8.280 nan 0.000 0.736 133 D N -0.685 119.804 120.400 0.147 0.000 2.144 133 D HA -0.098 4.529 4.640 -0.020 0.000 0.199 133 D C 1.922 178.220 176.300 -0.004 0.000 0.984 133 D CA 1.713 55.775 54.000 0.103 0.000 0.834 133 D CB -0.629 40.240 40.800 0.115 0.000 0.955 133 D HN 0.329 nan 8.370 nan 0.000 0.465 134 S N 0.158 115.818 115.700 -0.068 0.000 2.641 134 S HA 0.074 4.532 4.470 -0.020 0.000 0.239 134 S C 1.086 175.602 174.600 -0.140 0.000 0.972 134 S CA 0.183 58.309 58.200 -0.124 0.000 0.954 134 S CB -0.496 62.587 63.200 -0.196 0.000 0.767 134 S HN 0.290 nan 8.310 nan 0.000 0.539 135 G N 0.405 109.129 108.800 -0.126 0.000 2.442 135 G HA2 0.344 4.292 3.960 -0.020 0.000 0.249 135 G HA3 0.344 4.292 3.960 -0.020 0.000 0.249 135 G C 0.671 175.485 174.900 -0.144 0.000 1.263 135 G CA -0.576 44.439 45.100 -0.142 0.000 0.846 135 G HN 0.392 nan 8.290 nan 0.000 0.555 136 L N 1.448 122.571 121.223 -0.167 0.000 2.465 136 L HA 0.088 4.416 4.340 -0.020 0.000 0.224 136 L C 1.764 178.460 176.870 -0.290 0.000 1.145 136 L CA 0.457 55.166 54.840 -0.217 0.000 0.834 136 L CB -0.209 41.698 42.059 -0.253 0.000 0.944 136 L HN 0.439 nan 8.230 nan 0.000 0.451 137 L N 0.909 121.921 121.223 -0.351 0.000 2.728 137 L HA 0.094 4.422 4.340 -0.020 0.000 0.235 137 L C 0.983 177.613 176.870 -0.400 0.000 1.197 137 L CA -0.271 54.281 54.840 -0.480 0.000 0.992 137 L CB -0.397 41.194 42.059 -0.782 0.000 1.263 137 L HN 0.384 nan 8.230 nan 0.000 0.484 138 Q N 0.082 119.743 119.800 -0.230 0.000 2.392 138 Q HA 0.250 4.578 4.340 -0.020 0.000 0.262 138 Q C 0.891 176.833 176.000 -0.097 0.000 1.003 138 Q CA 0.658 56.382 55.803 -0.133 0.000 0.888 138 Q CB 0.883 29.576 28.738 -0.074 0.000 1.260 138 Q HN 0.285 nan 8.270 nan 0.000 0.435 139 G N 1.841 110.617 108.800 -0.041 0.000 2.217 139 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.246 139 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.246 139 G C -0.246 174.674 174.900 0.034 0.000 0.990 139 G CA 0.185 45.284 45.100 -0.002 0.000 0.627 139 G HN 0.571 nan 8.290 nan 0.000 0.522 140 K N 0.360 120.761 120.400 0.002 0.000 2.130 140 K HA 0.689 4.997 4.320 -0.020 0.000 0.268 140 K C 0.130 176.929 176.600 0.331 0.000 0.983 140 K CA -0.600 55.762 56.287 0.125 0.000 0.893 140 K CB 1.633 34.137 32.500 0.006 0.000 1.066 140 K HN 0.195 nan 8.250 nan 0.000 0.450 141 L N 1.661 123.098 121.223 0.357 0.000 2.343 141 L HA 0.599 4.927 4.340 -0.020 0.000 0.275 141 L C -0.141 176.902 176.870 0.289 0.000 1.056 141 L CA -0.595 54.425 54.840 0.301 0.000 0.804 141 L CB 1.584 43.737 42.059 0.158 0.000 1.203 141 L HN 0.709 nan 8.230 nan 0.000 0.440 142 A N 3.554 126.447 122.820 0.121 0.000 2.475 142 A HA 0.860 5.168 4.320 -0.020 0.000 0.301 142 A C -1.370 176.216 177.584 0.002 0.000 1.059 142 A CA -0.495 51.501 52.037 -0.068 0.000 0.710 142 A CB 1.919 20.638 19.000 -0.468 0.000 1.288 142 A HN 0.698 nan 8.150 nan 0.000 0.408 143 L N 2.840 124.101 121.223 0.063 0.000 2.580 143 L HA 0.493 4.821 4.340 -0.020 0.000 0.266 143 L C -1.880 175.081 176.870 0.151 0.000 0.955 143 L CA -0.621 54.266 54.840 0.078 0.000 0.886 143 L CB 1.130 43.224 42.059 0.059 0.000 1.263 143 L HN 0.731 nan 8.230 nan 0.000 0.406 144 L N 3.792 125.088 121.223 0.122 0.000 2.319 144 L HA 0.327 4.655 4.340 -0.020 0.000 0.280 144 L C 0.485 177.298 176.870 -0.094 0.000 1.099 144 L CA 0.089 55.007 54.840 0.128 0.000 0.828 144 L CB 1.414 43.562 42.059 0.148 0.000 1.150 144 L HN 0.616 nan 8.230 nan 0.000 0.442 145 S N 3.790 119.352 115.700 -0.230 0.000 2.594 145 S HA 0.535 4.993 4.470 -0.020 0.000 0.322 145 S C -0.808 173.389 174.600 -0.671 0.000 1.085 145 S CA -0.559 57.327 58.200 -0.523 0.000 1.116 145 S CB 1.215 63.981 63.200 -0.724 0.000 0.979 145 S HN 0.383 nan 8.310 nan 0.000 0.465 146 V N 5.411 124.924 119.914 -0.668 0.000 2.680 146 V HA 0.858 4.966 4.120 -0.020 0.000 0.309 146 V C -0.149 175.630 176.094 -0.525 0.000 1.052 146 V CA -0.286 61.538 62.300 -0.794 0.000 0.908 146 V CB 2.239 33.569 31.823 -0.821 0.000 1.001 146 V HN 0.999 nan 8.190 nan 0.000 0.431 147 T N 2.115 116.431 114.554 -0.397 0.000 2.895 147 T HA 0.797 5.135 4.350 -0.020 0.000 0.283 147 T C -0.175 174.391 174.700 -0.224 0.000 1.014 147 T CA -0.032 61.923 62.100 -0.241 0.000 1.037 147 T CB 1.550 70.394 68.868 -0.040 0.000 1.006 147 T HN 1.128 nan 8.240 nan 0.000 0.468 148 T N -1.271 113.157 114.554 -0.210 0.000 2.916 148 T HA 0.673 5.011 4.350 -0.020 0.000 0.292 148 T C 1.263 175.962 174.700 -0.002 0.000 1.064 148 T CA -0.340 61.685 62.100 -0.125 0.000 1.011 148 T CB 1.495 70.265 68.868 -0.164 0.000 1.152 148 T HN 0.752 nan 8.240 nan 0.000 0.510 149 G N 0.217 109.046 108.800 0.049 0.000 2.426 149 G HA2 0.394 4.342 3.960 -0.020 0.000 0.214 149 G HA3 0.394 4.342 3.960 -0.020 0.000 0.214 149 G C 0.798 175.766 174.900 0.114 0.000 1.156 149 G CA 0.052 45.182 45.100 0.050 0.000 0.802 149 G HN 1.112 nan 8.290 nan 0.000 0.534 150 G N 0.648 109.589 108.800 0.235 0.000 2.483 150 G HA2 0.416 4.364 3.960 -0.020 0.000 0.248 150 G HA3 0.416 4.364 3.960 -0.020 0.000 0.248 150 G C 0.532 175.664 174.900 0.387 0.000 1.248 150 G CA 0.437 45.705 45.100 0.280 0.000 0.838 150 G HN 0.425 nan 8.290 nan 0.000 0.566 151 T N -0.782 113.891 114.554 0.198 0.000 2.813 151 T HA 0.408 4.746 4.350 -0.020 0.000 0.297 151 T C 1.797 176.490 174.700 -0.012 0.000 1.036 151 T CA 0.246 62.414 62.100 0.114 0.000 1.044 151 T CB 1.319 70.186 68.868 -0.002 0.000 0.993 151 T HN 0.849 nan 8.240 nan 0.000 0.535 152 A N 0.713 123.251 122.820 -0.471 0.000 1.908 152 A HA -0.080 4.228 4.320 -0.020 0.000 0.218 152 A C 2.448 179.775 177.584 -0.428 0.000 1.181 152 A CA 1.804 53.200 52.037 -1.068 0.000 0.627 152 A CB -1.339 17.050 19.000 -1.018 0.000 0.818 152 A HN 0.863 nan 8.150 nan 0.000 0.445 153 E N -0.828 119.224 120.200 -0.247 0.000 2.160 153 E HA -0.214 4.124 4.350 -0.020 0.000 0.195 153 E C 2.013 178.541 176.600 -0.120 0.000 0.991 153 E CA 1.539 57.849 56.400 -0.151 0.000 0.810 153 E CB -0.530 29.106 29.700 -0.108 0.000 0.742 153 E HN 0.789 nan 8.360 nan 0.000 0.466 154 M N -0.979 118.548 119.600 -0.121 0.000 2.229 154 M HA -0.023 4.445 4.480 -0.020 0.000 0.264 154 M C 0.736 176.876 176.300 -0.267 0.000 1.063 154 M CA 1.213 56.404 55.300 -0.182 0.000 1.114 154 M CB 0.045 32.510 32.600 -0.225 0.000 1.387 154 M HN 0.264 nan 8.290 nan 0.000 0.420 155 Y N 0.824 121.096 120.300 -0.046 0.000 2.955 155 Y HA 0.140 4.678 4.550 -0.019 0.000 0.386 155 Y C 0.976 176.808 175.900 -0.114 0.000 1.069 155 Y CA -0.439 57.651 58.100 -0.017 0.000 1.764 155 Y CB -0.796 37.747 38.460 0.139 0.000 1.646 155 Y HN 0.089 nan 8.280 nan 0.000 0.486 156 T N -5.055 109.476 114.554 -0.038 0.000 2.949 156 T HA 0.500 4.838 4.350 -0.020 0.000 0.287 156 T C 1.423 176.073 174.700 -0.084 0.000 1.034 156 T CA -0.273 61.776 62.100 -0.086 0.000 1.018 156 T CB 1.555 70.368 68.868 -0.090 0.000 1.135 156 T HN 0.165 nan 8.240 nan 0.000 0.532 157 K N 0.277 120.616 120.400 -0.102 0.000 2.089 157 K HA -0.109 4.199 4.320 -0.020 0.000 0.210 157 K C 2.146 178.763 176.600 0.028 0.000 1.048 157 K CA 2.552 58.816 56.287 -0.038 0.000 0.926 157 K CB -2.014 30.478 32.500 -0.014 0.000 0.714 157 K HN 1.005 nan 8.250 nan 0.000 0.448 158 T N -3.007 111.547 114.554 0.000 0.000 3.122 158 T HA 0.390 4.728 4.350 -0.020 0.000 0.250 158 T C 1.040 175.739 174.700 -0.001 0.000 1.067 158 T CA 0.114 62.219 62.100 0.009 0.000 0.966 158 T CB 0.239 69.106 68.868 -0.002 0.000 1.002 158 T HN 0.534 nan 8.240 nan 0.000 0.542 159 G N 1.206 109.997 108.800 -0.014 0.000 2.528 159 G HA2 0.433 4.381 3.960 -0.020 0.000 0.289 159 G HA3 0.433 4.381 3.960 -0.020 0.000 0.289 159 G C 1.258 176.152 174.900 -0.010 0.000 1.192 159 G CA -0.238 44.843 45.100 -0.031 0.000 0.921 159 G HN 0.338 nan 8.290 nan 0.000 0.512 160 V N -0.746 119.155 119.914 -0.023 0.000 2.317 160 V HA -0.252 3.856 4.120 -0.020 0.000 0.251 160 V C 1.931 178.053 176.094 0.047 0.000 1.065 160 V CA 2.235 64.537 62.300 0.004 0.000 1.049 160 V CB -0.580 31.238 31.823 -0.009 0.000 0.651 160 V HN 0.549 nan 8.190 nan 0.000 0.450 161 N N 1.224 119.912 118.700 -0.019 0.000 2.422 161 N HA 0.281 5.009 4.740 -0.020 0.000 0.181 161 N C 1.117 176.789 175.510 0.271 0.000 1.080 161 N CA 1.108 54.224 53.050 0.110 0.000 0.893 161 N CB 0.377 38.598 38.487 -0.443 0.000 0.973 161 N HN 0.991 nan 8.380 nan 0.000 0.456 162 G N 0.905 109.803 108.800 0.162 0.000 2.829 162 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.628 162 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.628 162 G C -0.824 174.071 174.900 -0.009 0.000 1.412 162 G CA -0.564 44.651 45.100 0.191 0.000 0.864 162 G HN 0.226 nan 8.290 nan 0.000 0.544 163 D N 0.058 120.148 120.400 -0.516 0.000 2.455 163 D HA 0.297 4.925 4.640 -0.020 0.000 0.241 163 D C 2.094 178.185 176.300 -0.349 0.000 1.138 163 D CA 0.698 54.345 54.000 -0.588 0.000 0.877 163 D CB 0.980 41.148 40.800 -1.054 0.000 1.187 163 D HN 0.758 nan 8.370 nan 0.000 0.451 164 S N 3.859 119.472 115.700 -0.145 0.000 2.442 164 S HA -0.152 4.306 4.470 -0.020 0.000 0.236 164 S C 1.661 175.835 174.600 -0.710 0.000 1.007 164 S CA 0.580 58.593 58.200 -0.312 0.000 0.965 164 S CB 0.003 63.085 63.200 -0.197 0.000 0.773 164 S HN 0.503 nan 8.310 nan 0.000 0.504 165 R N -0.382 119.854 120.500 -0.439 0.000 2.148 165 R HA -0.008 4.320 4.340 -0.020 0.000 0.227 165 R C 1.806 178.157 176.300 0.085 0.000 1.103 165 R CA 1.371 57.303 56.100 -0.281 0.000 0.983 165 R CB -0.422 29.623 30.300 -0.426 0.000 0.874 165 R HN 0.462 nan 8.270 nan 0.000 0.451 166 Y N 0.291 120.635 120.300 0.074 0.000 2.128 166 Y HA -0.242 4.295 4.550 -0.021 0.000 0.284 166 Y C 2.031 178.176 175.900 0.409 0.000 1.154 166 Y CA 0.756 59.073 58.100 0.361 0.000 1.149 166 Y CB -1.124 37.559 38.460 0.372 0.000 0.976 166 Y HN 0.131 nan 8.280 nan 0.000 0.505 167 F N -1.412 118.817 119.950 0.465 0.000 2.661 167 F HA 0.115 4.629 4.527 -0.021 0.000 0.298 167 F C 1.476 177.495 175.800 0.364 0.000 1.137 167 F CA 0.486 58.723 58.000 0.396 0.000 1.454 167 F CB -1.313 37.812 39.000 0.209 0.000 1.103 167 F HN -0.079 nan 8.300 nan 0.000 0.577 168 L N -0.380 120.891 121.223 0.079 0.000 2.313 168 L HA -0.090 4.238 4.340 -0.020 0.000 0.214 168 L C 2.518 179.641 176.870 0.422 0.000 1.119 168 L CA 0.410 55.384 54.840 0.224 0.000 0.809 168 L CB -0.714 41.421 42.059 0.127 0.000 0.933 168 L HN 0.526 nan 8.230 nan 0.000 0.449 169 W N 2.930 124.393 121.300 0.271 0.000 2.335 169 W HA -0.160 4.490 4.660 -0.016 0.000 0.311 169 W C -0.875 175.726 176.519 0.136 0.000 1.213 169 W CA 1.572 58.947 57.345 0.050 0.000 1.274 169 W CB -1.307 28.212 29.460 0.098 0.000 1.148 169 W HN 0.107 nan 8.180 nan 0.000 0.498 170 P HA -0.179 nan 4.420 nan 0.000 0.218 170 P C 1.825 179.110 177.300 -0.026 0.000 1.149 170 P CA 2.079 65.218 63.100 0.064 0.000 0.817 170 P CB -0.326 31.483 31.700 0.180 0.000 0.785 171 L N -1.347 119.907 121.223 0.052 0.000 2.084 171 L HA -0.085 4.243 4.340 -0.020 0.000 0.202 171 L C 2.658 179.506 176.870 -0.036 0.000 1.074 171 L CA 1.294 56.124 54.840 -0.017 0.000 0.757 171 L CB -1.070 41.012 42.059 0.037 0.000 0.918 171 L HN -0.078 nan 8.230 nan 0.000 0.444 172 Q N -0.825 119.005 119.800 0.049 0.000 2.016 172 Q HA -0.228 4.100 4.340 -0.020 0.000 0.200 172 Q C 2.129 178.157 176.000 0.046 0.000 0.978 172 Q CA 1.923 57.770 55.803 0.074 0.000 0.833 172 Q CB -0.104 28.774 28.738 0.233 0.000 0.895 172 Q HN 0.505 nan 8.270 nan 0.000 0.427 173 H N -0.657 118.264 119.070 -0.250 0.000 2.344 173 H HA 0.081 4.626 4.556 -0.019 0.000 0.307 173 H C 1.958 177.133 175.328 -0.255 0.000 1.057 173 H CA 1.478 57.306 56.048 -0.367 0.000 1.373 173 H CB -0.216 28.755 29.762 -1.317 0.000 1.421 173 H HN 0.235 nan 8.280 nan 0.000 0.532 174 G N -1.452 107.124 108.800 -0.373 0.000 2.448 174 G HA2 -0.140 3.808 3.960 -0.020 0.000 0.218 174 G HA3 -0.140 3.808 3.960 -0.020 0.000 0.218 174 G C 1.225 175.900 174.900 -0.376 0.000 1.135 174 G CA 1.288 46.163 45.100 -0.375 0.000 0.784 174 G HN 0.471 nan 8.290 nan 0.000 0.543 175 T N 0.091 114.518 114.554 -0.210 0.000 3.205 175 T HA 0.208 4.546 4.350 -0.020 0.000 0.238 175 T C 2.349 177.076 174.700 0.044 0.000 0.974 175 T CA -0.036 61.992 62.100 -0.119 0.000 1.246 175 T CB -0.144 68.657 68.868 -0.112 0.000 1.007 175 T HN 0.047 nan 8.240 nan 0.000 0.414 176 L N 0.529 121.784 121.223 0.054 0.000 2.023 176 L HA -0.008 4.320 4.340 -0.020 0.000 0.205 176 L C 2.639 179.735 176.870 0.376 0.000 1.073 176 L CA 1.586 56.550 54.840 0.206 0.000 0.745 176 L CB -0.689 41.364 42.059 -0.010 0.000 0.900 176 L HN 0.456 nan 8.230 nan 0.000 0.435 177 H N -0.542 118.597 119.070 0.114 0.000 2.352 177 H HA -0.272 4.271 4.556 -0.021 0.000 0.299 177 H C 2.278 177.635 175.328 0.048 0.000 1.097 177 H CA 1.724 57.844 56.048 0.120 0.000 1.311 177 H CB 0.063 29.887 29.762 0.103 0.000 1.377 177 H HN 0.232 nan 8.280 nan 0.000 0.504 178 F N 0.842 120.580 119.950 -0.354 0.000 2.161 178 F HA -0.231 4.282 4.527 -0.024 0.000 0.300 178 F C 2.192 177.790 175.800 -0.337 0.000 1.089 178 F CA 1.362 58.866 58.000 -0.827 0.000 1.282 178 F CB -0.368 38.084 39.000 -0.913 0.000 1.010 178 F HN 0.234 nan 8.300 nan 0.000 0.485 179 C N 0.336 119.673 119.300 0.061 0.000 2.626 179 C HA 0.404 4.852 4.460 -0.020 0.000 0.266 179 C C 1.895 176.846 174.990 -0.066 0.000 1.317 179 C CA 0.716 59.775 59.018 0.069 0.000 1.716 179 C CB -1.092 26.794 27.740 0.243 0.000 1.819 179 C HN 0.863 nan 8.230 nan 0.000 0.578 180 G N -0.190 108.616 108.800 0.010 0.000 2.176 180 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.232 180 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.232 180 G C -0.017 174.889 174.900 0.010 0.000 0.986 180 G CA -0.492 44.606 45.100 -0.003 0.000 0.643 180 G HN 0.384 nan 8.290 nan 0.000 0.522 181 F N 1.005 121.017 119.950 0.103 0.000 2.506 181 F HA 0.546 5.058 4.527 -0.026 0.000 0.351 181 F C 1.065 176.900 175.800 0.058 0.000 1.136 181 F CA 0.142 58.197 58.000 0.092 0.000 1.298 181 F CB 0.739 39.810 39.000 0.119 0.000 1.145 181 F HN -0.130 nan 8.300 nan 0.000 0.593 182 K N 1.620 122.179 120.400 0.264 0.000 2.234 182 K HA 0.454 4.762 4.320 -0.020 0.000 0.282 182 K C -1.097 175.571 176.600 0.114 0.000 1.039 182 K CA -0.266 56.093 56.287 0.120 0.000 0.928 182 K CB 1.111 33.659 32.500 0.079 0.000 1.039 182 K HN 0.290 nan 8.250 nan 0.000 0.470 183 V N 5.425 125.339 119.914 0.001 0.000 2.394 183 V HA 0.337 4.445 4.120 -0.020 0.000 0.282 183 V C 0.065 176.104 176.094 -0.091 0.000 1.031 183 V CA -0.888 61.388 62.300 -0.041 0.000 0.881 183 V CB 0.888 32.656 31.823 -0.091 0.000 0.982 183 V HN 0.585 nan 8.190 nan 0.000 0.451 184 L N 3.366 124.555 121.223 -0.057 0.000 2.439 184 L HA 0.638 4.966 4.340 -0.020 0.000 0.259 184 L C 0.963 177.792 176.870 -0.069 0.000 1.129 184 L CA -0.504 54.299 54.840 -0.060 0.000 0.803 184 L CB 0.829 42.865 42.059 -0.039 0.000 1.161 184 L HN 0.742 nan 8.230 nan 0.000 0.462 185 A N 2.717 125.513 122.820 -0.039 0.000 2.540 185 A HA 0.321 4.629 4.320 -0.020 0.000 0.239 185 A C -2.138 175.468 177.584 0.036 0.000 1.061 185 A CA -0.847 51.203 52.037 0.021 0.000 0.758 185 A CB -0.754 18.302 19.000 0.095 0.000 0.991 185 A HN 0.429 nan 8.150 nan 0.000 0.502 186 P HA 0.190 nan 4.420 nan 0.000 0.272 186 P C -0.785 176.491 177.300 -0.040 0.000 1.230 186 P CA -0.204 62.894 63.100 -0.004 0.000 0.788 186 P CB 0.598 32.292 31.700 -0.009 0.000 0.949 187 Q N 1.508 121.229 119.800 -0.132 0.000 2.368 187 Q HA 0.465 4.793 4.340 -0.020 0.000 0.256 187 Q C -1.100 174.708 176.000 -0.320 0.000 0.980 187 Q CA -0.119 55.562 55.803 -0.204 0.000 0.887 187 Q CB -0.159 28.345 28.738 -0.391 0.000 1.221 187 Q HN 0.319 nan 8.270 nan 0.000 0.458 188 I N 2.621 123.017 120.570 -0.290 0.000 2.362 188 I HA 0.356 4.514 4.170 -0.020 0.000 0.289 188 I C -0.471 175.352 176.117 -0.490 0.000 0.994 188 I CA -0.607 60.395 61.300 -0.498 0.000 1.158 188 I CB 2.041 39.617 38.000 -0.706 0.000 1.315 188 I HN 0.479 nan 8.210 nan 0.000 0.451 189 S N 6.387 121.817 115.700 -0.450 0.000 2.423 189 S HA 0.470 4.928 4.470 -0.020 0.000 0.317 189 S C -0.380 174.033 174.600 -0.311 0.000 1.065 189 S CA -0.504 57.555 58.200 -0.235 0.000 1.111 189 S CB 0.019 63.215 63.200 -0.007 0.000 0.968 189 S HN 0.254 nan 8.310 nan 0.000 0.474 190 F N 2.180 122.085 119.950 -0.074 0.000 2.467 190 F HA 0.391 4.907 4.527 -0.019 0.000 0.362 190 F C 1.213 176.961 175.800 -0.086 0.000 1.090 190 F CA -0.177 57.785 58.000 -0.063 0.000 1.202 190 F CB 0.372 39.359 39.000 -0.022 0.000 1.113 190 F HN 0.791 nan 8.300 nan 0.000 0.541 191 A N 4.266 127.136 122.820 0.083 0.000 2.466 191 A HA -0.193 4.115 4.320 -0.020 0.000 0.295 191 A C -1.605 175.915 177.584 -0.106 0.000 1.465 191 A CA 0.295 52.342 52.037 0.017 0.000 0.744 191 A CB -1.601 17.442 19.000 0.073 0.000 1.098 191 A HN 0.587 nan 8.150 nan 0.000 0.402 192 P HA -0.070 nan 4.420 nan 0.000 0.218 192 P C 1.347 178.457 177.300 -0.317 0.000 1.149 192 P CA 1.847 64.651 63.100 -0.493 0.000 0.817 192 P CB -0.084 30.996 31.700 -1.033 0.000 0.785 193 E N 0.261 120.351 120.200 -0.183 0.000 2.204 193 E HA -0.121 4.217 4.350 -0.020 0.000 0.194 193 E C 1.980 178.532 176.600 -0.080 0.000 0.989 193 E CA 1.038 57.376 56.400 -0.104 0.000 0.824 193 E CB -1.337 28.331 29.700 -0.053 0.000 0.756 193 E HN 0.297 nan 8.360 nan 0.000 0.477 194 I N 0.102 120.627 120.570 -0.074 0.000 2.703 194 I HA 0.193 4.351 4.170 -0.020 0.000 0.259 194 I C 1.793 177.875 176.117 -0.058 0.000 1.151 194 I CA 0.350 61.620 61.300 -0.050 0.000 1.470 194 I CB 0.133 38.115 38.000 -0.030 0.000 1.112 194 I HN 0.358 nan 8.210 nan 0.000 0.437 195 A N 0.878 123.646 122.820 -0.087 0.000 2.536 195 A HA 0.148 4.456 4.320 -0.020 0.000 0.234 195 A C 0.815 178.360 177.584 -0.065 0.000 1.076 195 A CA 0.391 52.379 52.037 -0.083 0.000 0.769 195 A CB -0.043 18.877 19.000 -0.133 0.000 1.020 195 A HN 0.415 nan 8.150 nan 0.000 0.508 196 S N 0.177 115.852 115.700 -0.042 0.000 2.608 196 S HA 0.151 4.609 4.470 -0.020 0.000 0.261 196 S C 0.784 175.370 174.600 -0.023 0.000 1.314 196 S CA 0.154 58.339 58.200 -0.026 0.000 0.992 196 S CB 0.660 63.852 63.200 -0.014 0.000 0.935 196 S HN 0.664 nan 8.310 nan 0.000 0.564 197 E N 0.526 120.722 120.200 -0.008 0.000 2.204 197 E HA -0.093 4.245 4.350 -0.020 0.000 0.194 197 E C 2.102 178.714 176.600 0.020 0.000 0.989 197 E CA 1.018 57.423 56.400 0.008 0.000 0.824 197 E CB -0.298 29.410 29.700 0.014 0.000 0.756 197 E HN 0.774 nan 8.360 nan 0.000 0.477 198 E N 0.663 120.871 120.200 0.014 0.000 2.106 198 E HA -0.171 4.167 4.350 -0.020 0.000 0.192 198 E C 1.804 178.419 176.600 0.025 0.000 0.984 198 E CA 1.206 57.618 56.400 0.020 0.000 0.806 198 E CB -0.018 29.690 29.700 0.013 0.000 0.750 198 E HN 0.392 nan 8.360 nan 0.000 0.458 199 E N -0.500 119.707 120.200 0.011 0.000 2.072 199 E HA -0.066 4.271 4.350 -0.020 0.000 0.191 199 E C 2.512 179.126 176.600 0.024 0.000 0.985 199 E CA 1.073 57.479 56.400 0.010 0.000 0.801 199 E CB -0.078 29.614 29.700 -0.014 0.000 0.750 199 E HN 0.213 nan 8.360 nan 0.000 0.452 200 R N 0.454 120.960 120.500 0.011 0.000 2.081 200 R HA -0.117 4.211 4.340 -0.020 0.000 0.235 200 R C 2.181 178.607 176.300 0.210 0.000 1.131 200 R CA 1.126 57.264 56.100 0.064 0.000 0.960 200 R CB -0.110 30.205 30.300 0.025 0.000 0.856 200 R HN -0.089 nan 8.270 nan 0.000 0.436 201 K N 0.015 120.493 120.400 0.130 0.000 2.063 201 K HA -0.084 4.224 4.320 -0.020 0.000 0.208 201 K C 1.981 178.644 176.600 0.105 0.000 1.048 201 K CA 1.548 57.902 56.287 0.111 0.000 0.928 201 K CB -0.899 31.642 32.500 0.068 0.000 0.713 201 K HN 0.316 nan 8.250 nan 0.000 0.442 202 G N 0.471 109.324 108.800 0.087 0.000 2.476 202 G HA2 -0.292 3.655 3.960 -0.020 0.000 0.218 202 G HA3 -0.292 3.655 3.960 -0.020 0.000 0.218 202 G C 1.482 176.449 174.900 0.111 0.000 1.164 202 G CA 1.307 46.455 45.100 0.080 0.000 0.768 202 G HN 0.233 nan 8.290 nan 0.000 0.560 203 M N -0.096 119.593 119.600 0.148 0.000 2.229 203 M HA -0.013 4.455 4.480 -0.020 0.000 0.264 203 M C 2.649 179.080 176.300 0.218 0.000 1.063 203 M CA 0.691 56.106 55.300 0.192 0.000 1.114 203 M CB -0.223 32.523 32.600 0.243 0.000 1.387 203 M HN 0.114 nan 8.290 nan 0.000 0.420 204 V N 0.418 120.461 119.914 0.216 0.000 2.358 204 V HA -0.201 3.907 4.120 -0.020 0.000 0.246 204 V C 2.636 178.817 176.094 0.144 0.000 1.047 204 V CA 1.983 64.367 62.300 0.139 0.000 1.035 204 V CB -1.002 30.865 31.823 0.073 0.000 0.658 204 V HN 0.493 nan 8.190 nan 0.000 0.452 205 A N -0.067 122.818 122.820 0.108 0.000 1.930 205 A HA -0.046 4.262 4.320 -0.020 0.000 0.217 205 A C 2.416 180.050 177.584 0.083 0.000 1.175 205 A CA 1.797 53.877 52.037 0.072 0.000 0.627 205 A CB -0.725 18.307 19.000 0.053 0.000 0.815 205 A HN 0.548 nan 8.150 nan 0.000 0.443 206 A N -1.205 121.684 122.820 0.114 0.000 1.940 206 A HA -0.211 4.096 4.320 -0.020 0.000 0.219 206 A C 2.112 179.811 177.584 0.191 0.000 1.176 206 A CA 1.341 53.451 52.037 0.123 0.000 0.631 206 A CB -0.935 18.138 19.000 0.121 0.000 0.814 206 A HN 0.870 nan 8.150 nan 0.000 0.446 207 W N 1.275 122.558 121.300 -0.028 0.000 2.379 207 W HA -0.230 4.417 4.660 -0.023 0.000 0.307 207 W C 2.624 179.105 176.519 -0.064 0.000 1.200 207 W CA 1.898 59.209 57.345 -0.057 0.000 1.297 207 W CB -0.096 29.314 29.460 -0.083 0.000 1.140 207 W HN 0.512 nan 8.180 nan 0.000 0.507 208 S N 0.467 116.119 115.700 -0.081 0.000 2.383 208 S HA -0.272 4.186 4.470 -0.020 0.000 0.227 208 S C 1.658 176.148 174.600 -0.184 0.000 1.026 208 S CA 1.536 59.587 58.200 -0.249 0.000 0.981 208 S CB -0.779 62.333 63.200 -0.147 0.000 0.818 208 S HN 0.479 nan 8.310 nan 0.000 0.472 209 Q N 0.898 120.652 119.800 -0.076 0.000 2.061 209 Q HA -0.157 4.171 4.340 -0.020 0.000 0.204 209 Q C 2.484 178.438 176.000 -0.076 0.000 0.984 209 Q CA 1.920 57.691 55.803 -0.053 0.000 0.846 209 Q CB -0.267 28.468 28.738 -0.006 0.000 0.902 209 Q HN 0.706 nan 8.270 nan 0.000 0.421 210 R N 0.681 121.144 120.500 -0.062 0.000 2.091 210 R HA -0.158 4.170 4.340 -0.020 0.000 0.238 210 R C 2.093 178.268 176.300 -0.207 0.000 1.136 210 R CA 1.216 57.271 56.100 -0.076 0.000 0.959 210 R CB -0.277 30.045 30.300 0.037 0.000 0.856 210 R HN 0.225 nan 8.270 nan 0.000 0.437 211 L N 0.631 121.627 121.223 -0.378 0.000 2.187 211 L HA -0.201 4.127 4.340 -0.020 0.000 0.213 211 L C 2.498 179.204 176.870 -0.275 0.000 1.100 211 L CA 1.404 55.967 54.840 -0.461 0.000 0.765 211 L CB -0.402 41.275 42.059 -0.638 0.000 0.904 211 L HN 0.367 nan 8.230 nan 0.000 0.437 212 Q N -0.623 119.067 119.800 -0.183 0.000 2.297 212 Q HA -0.158 4.170 4.340 -0.020 0.000 0.208 212 Q C 1.326 177.297 176.000 -0.048 0.000 0.981 212 Q CA 1.816 57.566 55.803 -0.088 0.000 0.876 212 Q CB -0.061 28.638 28.738 -0.065 0.000 0.921 212 Q HN 0.614 nan 8.270 nan 0.000 0.446 213 T N -3.309 111.194 114.554 -0.085 0.000 3.231 213 T HA 0.201 4.539 4.350 -0.020 0.000 0.292 213 T C 1.167 175.805 174.700 -0.104 0.000 1.001 213 T CA -0.277 61.796 62.100 -0.045 0.000 0.920 213 T CB -0.155 68.701 68.868 -0.019 0.000 1.140 213 T HN 0.137 nan 8.240 nan 0.000 0.525 214 I N -1.933 118.475 120.570 -0.270 0.000 2.454 214 I HA 0.140 4.297 4.170 -0.020 0.000 0.254 214 I C 1.776 177.665 176.117 -0.381 0.000 1.156 214 I CA 0.563 61.627 61.300 -0.394 0.000 1.433 214 I CB -1.134 36.498 38.000 -0.614 0.000 1.082 214 I HN 0.277 nan 8.210 nan 0.000 0.432 215 W N 1.175 122.461 121.300 -0.023 0.000 2.699 215 W HA 0.016 4.661 4.660 -0.024 0.000 0.249 215 W C 1.982 178.498 176.519 -0.005 0.000 1.280 215 W CA 0.091 57.428 57.345 -0.012 0.000 1.345 215 W CB -0.171 29.279 29.460 -0.017 0.000 1.128 215 W HN -0.042 nan 8.180 nan 0.000 0.642 216 K N 0.258 120.733 120.400 0.126 0.000 2.353 216 K HA 0.070 4.378 4.320 -0.020 0.000 0.195 216 K C 0.156 176.783 176.600 0.046 0.000 1.031 216 K CA 0.213 56.552 56.287 0.087 0.000 1.079 216 K CB 0.138 32.677 32.500 0.065 0.000 0.857 216 K HN 0.042 nan 8.250 nan 0.000 0.535 217 E N 1.371 121.579 120.200 0.013 0.000 2.360 217 E HA 0.015 4.353 4.350 -0.020 0.000 0.269 217 E C -0.626 175.982 176.600 0.013 0.000 1.022 217 E CA 0.117 56.517 56.400 -0.001 0.000 0.887 217 E CB 0.687 30.366 29.700 -0.035 0.000 0.990 217 E HN 0.139 nan 8.360 nan 0.000 0.426 218 E N 3.215 123.422 120.200 0.013 0.000 2.313 218 E HA 0.150 4.488 4.350 -0.020 0.000 0.276 218 E C -2.141 174.452 176.600 -0.011 0.000 1.031 218 E CA -1.828 54.578 56.400 0.011 0.000 0.857 218 E CB 0.522 30.230 29.700 0.015 0.000 1.040 218 E HN 0.242 nan 8.360 nan 0.000 0.408 219 P HA -0.022 nan 4.420 nan 0.000 0.270 219 P C -0.342 176.894 177.300 -0.107 0.000 1.223 219 P CA -0.032 63.032 63.100 -0.060 0.000 0.785 219 P CB 0.310 31.981 31.700 -0.048 0.000 0.923 220 I N -0.839 119.604 120.570 -0.212 0.000 2.823 220 I HA 0.396 4.554 4.170 -0.020 0.000 0.290 220 I C -2.194 173.714 176.117 -0.349 0.000 1.091 220 I CA -2.425 58.659 61.300 -0.360 0.000 1.365 220 I CB -0.291 37.224 38.000 -0.808 0.000 1.427 220 I HN 0.130 nan 8.210 nan 0.000 0.583 221 P HA 0.112 nan 4.420 nan 0.000 0.274 221 P C -0.617 176.556 177.300 -0.211 0.000 1.291 221 P CA -0.380 62.634 63.100 -0.144 0.000 0.815 221 P CB 0.337 32.066 31.700 0.048 0.000 0.897 222 C N 5.298 124.491 119.300 -0.179 0.000 2.518 222 C HA 0.364 4.812 4.460 -0.020 0.000 0.456 222 C C 0.766 175.941 174.990 0.309 0.000 1.016 222 C CA 0.191 59.196 59.018 -0.021 0.000 1.210 222 C CB -2.419 25.248 27.740 -0.121 0.000 1.542 222 C HN 0.694 nan 8.230 nan 0.000 0.545 223 T N 0.635 115.448 114.554 0.432 0.000 2.907 223 T HA 0.636 4.974 4.350 -0.020 0.000 0.290 223 T C 1.043 176.101 174.700 0.596 0.000 1.066 223 T CA 0.011 62.384 62.100 0.455 0.000 1.012 223 T CB 1.611 70.681 68.868 0.338 0.000 1.184 223 T HN 0.521 nan 8.240 nan 0.000 0.522 224 A N 0.387 123.427 122.820 0.368 0.000 1.883 224 A HA -0.144 4.164 4.320 -0.020 0.000 0.217 224 A C 2.219 179.900 177.584 0.162 0.000 1.186 224 A CA 2.062 54.121 52.037 0.037 0.000 0.624 224 A CB -1.709 17.322 19.000 0.052 0.000 0.822 224 A HN 1.078 nan 8.150 nan 0.000 0.444 225 H N -2.584 116.585 119.070 0.166 0.000 2.390 225 H HA -0.247 4.297 4.556 -0.021 0.000 0.298 225 H C 2.004 177.417 175.328 0.142 0.000 1.106 225 H CA 2.224 58.360 56.048 0.147 0.000 1.297 225 H CB -0.223 29.624 29.762 0.140 0.000 1.375 225 H HN 0.764 nan 8.280 nan 0.000 0.509 226 W N 0.986 122.317 121.300 0.051 0.000 2.418 226 W HA -0.122 4.528 4.660 -0.018 0.000 0.292 226 W C 2.001 178.379 176.519 -0.236 0.000 1.213 226 W CA 1.574 58.866 57.345 -0.088 0.000 1.283 226 W CB -0.203 29.233 29.460 -0.039 0.000 1.119 226 W HN 0.277 nan 8.180 nan 0.000 0.542 227 H N -2.034 116.999 119.070 -0.062 0.000 2.482 227 H HA 0.149 4.693 4.556 -0.021 0.000 0.286 227 H C -0.173 174.841 175.328 -0.523 0.000 1.017 227 H CA 1.064 56.851 56.048 -0.435 0.000 1.322 227 H CB -0.177 29.097 29.762 -0.813 0.000 1.426 227 H HN -0.096 nan 8.280 nan 0.000 0.546 228 F N 0.000 120.011 119.950 0.102 0.000 2.286 228 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 228 F CA 0.000 58.038 58.000 0.063 0.000 1.383 228 F CB 0.000 38.920 39.000 -0.134 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574