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_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.436 177.584 -0.247 0.000 1.274 1 A CA 0.000 51.896 52.037 -0.234 0.000 0.836 1 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 2 G N 1.982 110.666 108.800 -0.194 0.000 2.351 2 G HA2 0.534 4.342 3.960 -0.254 0.000 0.287 2 G HA3 0.534 4.342 3.960 -0.254 0.000 0.287 2 G C -0.485 174.275 174.900 -0.235 0.000 1.159 2 G CA -0.149 44.848 45.100 -0.171 0.000 0.929 2 G HN 0.514 nan 8.290 nan 0.000 0.435 3 K N 2.113 122.344 120.400 -0.281 0.000 2.426 3 K HA 0.422 4.590 4.320 -0.254 0.000 0.251 3 K C -0.482 176.061 176.600 -0.096 0.000 0.941 3 K CA -0.763 55.336 56.287 -0.314 0.000 0.808 3 K CB 3.151 35.143 32.500 -0.847 0.000 1.265 3 K HN 0.454 nan 8.250 nan 0.000 0.432 4 K N 1.173 121.578 120.400 0.009 0.000 2.221 4 K HA 0.551 4.719 4.320 -0.254 0.000 0.258 4 K C -0.709 175.992 176.600 0.167 0.000 0.944 4 K CA -0.897 55.435 56.287 0.075 0.000 0.823 4 K CB 2.071 34.611 32.500 0.066 0.000 1.113 4 K HN 0.179 nan 8.250 nan 0.000 0.431 5 V N 3.631 123.635 119.914 0.151 0.000 2.540 5 V HA 0.341 4.308 4.120 -0.254 0.000 0.302 5 V C -0.959 175.176 176.094 0.068 0.000 1.035 5 V CA -1.028 61.358 62.300 0.144 0.000 0.873 5 V CB 1.664 33.573 31.823 0.144 0.000 0.992 5 V HN 0.544 nan 8.190 nan 0.000 0.428 6 L N 6.314 127.560 121.223 0.039 0.000 2.307 6 L HA 0.669 4.857 4.340 -0.254 0.000 0.284 6 L C -0.617 176.179 176.870 -0.123 0.000 1.023 6 L CA 0.072 54.900 54.840 -0.019 0.000 0.810 6 L CB 1.231 43.295 42.059 0.010 0.000 1.231 6 L HN 0.554 nan 8.230 nan 0.000 0.423 7 I N 5.859 126.354 120.570 -0.124 0.000 2.330 7 I HA 0.342 4.360 4.170 -0.254 0.000 0.289 7 I C -0.697 175.286 176.117 -0.223 0.000 1.001 7 I CA -0.785 60.415 61.300 -0.168 0.000 1.193 7 I CB 1.691 39.644 38.000 -0.078 0.000 1.345 7 I HN 0.252 nan 8.210 nan 0.000 0.461 8 V N 7.317 126.981 119.914 -0.417 0.000 2.333 8 V HA 0.217 4.185 4.120 -0.254 0.000 0.274 8 V C -0.641 175.346 176.094 -0.179 0.000 1.028 8 V CA -0.613 61.399 62.300 -0.480 0.000 0.851 8 V CB 0.673 31.874 31.823 -1.036 0.000 1.000 8 V HN 0.491 nan 8.190 nan 0.000 0.456 9 Y N 4.309 124.487 120.300 -0.203 0.000 2.409 9 Y HA 0.745 5.085 4.550 -0.350 0.000 0.339 9 Y C 0.031 175.916 175.900 -0.026 0.000 1.033 9 Y CA -1.049 57.013 58.100 -0.063 0.000 1.094 9 Y CB 1.913 40.358 38.460 -0.025 0.000 1.210 9 Y HN 0.579 nan 8.280 nan 0.000 0.456 10 A N 6.241 128.801 122.820 -0.435 0.000 3.082 10 A HA 0.373 4.541 4.320 -0.254 0.000 0.328 10 A C -1.695 175.772 177.584 -0.195 0.000 1.089 10 A CA -0.355 51.485 52.037 -0.328 0.000 0.802 10 A CB -0.204 18.647 19.000 -0.249 0.000 1.138 10 A HN 0.848 nan 8.150 nan 0.000 0.474 11 H N 0.544 119.279 119.070 -0.559 0.000 2.894 11 H HA 0.311 4.805 4.556 -0.103 0.000 0.367 11 H C 0.051 175.218 175.328 -0.268 0.000 1.144 11 H CA -0.253 55.604 56.048 -0.319 0.000 1.180 11 H CB 2.032 31.629 29.762 -0.276 0.000 1.758 11 H HN 0.478 nan 8.280 nan 0.000 0.541 12 Q N 1.262 120.709 119.800 -0.588 0.000 2.297 12 Q HA -0.035 4.153 4.340 -0.254 0.000 0.204 12 Q C -0.076 175.931 176.000 0.010 0.000 0.962 12 Q CA 0.818 56.338 55.803 -0.472 0.000 0.879 12 Q CB 0.420 28.783 28.738 -0.624 0.000 0.947 12 Q HN 0.366 nan 8.270 nan 0.000 0.462 13 E N 0.067 120.457 120.200 0.316 0.000 2.155 13 E HA 0.193 4.391 4.350 -0.254 0.000 0.264 13 E C -2.220 174.501 176.600 0.202 0.000 0.886 13 E CA -2.664 53.874 56.400 0.231 0.000 0.752 13 E CB 1.267 31.105 29.700 0.230 0.000 1.133 13 E HN -0.205 nan 8.360 nan 0.000 0.414 14 P HA -0.087 nan 4.420 nan 0.000 0.220 14 P C 0.031 177.359 177.300 0.046 0.000 1.148 14 P CA 1.134 64.300 63.100 0.111 0.000 0.803 14 P CB 0.259 32.005 31.700 0.077 0.000 0.782 15 K N -0.066 120.358 120.400 0.039 0.000 2.487 15 K HA 0.079 4.247 4.320 -0.254 0.000 0.192 15 K C 1.014 177.612 176.600 -0.004 0.000 1.027 15 K CA 0.007 56.302 56.287 0.015 0.000 1.054 15 K CB -0.191 32.323 32.500 0.024 0.000 0.824 15 K HN 0.241 nan 8.250 nan 0.000 0.510 16 S N -0.266 115.403 115.700 -0.052 0.000 2.617 16 S HA 0.048 4.365 4.470 -0.254 0.000 0.259 16 S C 0.901 175.453 174.600 -0.081 0.000 1.301 16 S CA -0.721 57.397 58.200 -0.136 0.000 0.984 16 S CB 0.355 63.174 63.200 -0.636 0.000 0.954 16 S HN 0.208 nan 8.310 nan 0.000 0.572 17 F N 1.449 121.288 119.950 -0.185 0.000 2.171 17 F HA -0.074 4.397 4.527 -0.094 0.000 0.300 17 F C 2.223 177.940 175.800 -0.138 0.000 1.090 17 F CA 1.705 59.627 58.000 -0.128 0.000 1.293 17 F CB -0.509 38.430 39.000 -0.101 0.000 1.013 17 F HN 0.621 nan 8.300 nan 0.000 0.486 18 N N 0.331 118.952 118.700 -0.132 0.000 2.120 18 N HA -0.148 4.439 4.740 -0.254 0.000 0.188 18 N C 2.145 177.658 175.510 0.005 0.000 1.024 18 N CA 1.280 54.283 53.050 -0.078 0.000 0.852 18 N CB -0.807 37.698 38.487 0.031 0.000 1.003 18 N HN 0.455 nan 8.380 nan 0.000 0.424 19 G N 0.632 109.428 108.800 -0.007 0.000 2.476 19 G HA2 -0.245 3.562 3.960 -0.254 0.000 0.218 19 G HA3 -0.245 3.562 3.960 -0.254 0.000 0.218 19 G C 1.748 176.551 174.900 -0.162 0.000 1.164 19 G CA 1.056 46.131 45.100 -0.043 0.000 0.768 19 G HN 0.263 nan 8.290 nan 0.000 0.560 20 S N 0.305 115.891 115.700 -0.189 0.000 2.383 20 S HA 0.039 4.357 4.470 -0.254 0.000 0.227 20 S C 2.299 176.767 174.600 -0.220 0.000 1.026 20 S CA 0.727 58.802 58.200 -0.207 0.000 0.981 20 S CB -0.189 62.866 63.200 -0.242 0.000 0.818 20 S HN 0.313 nan 8.310 nan 0.000 0.472 21 L N 1.343 122.382 121.223 -0.307 0.000 2.093 21 L HA -0.063 4.125 4.340 -0.254 0.000 0.208 21 L C 2.711 179.601 176.870 0.034 0.000 1.085 21 L CA 1.031 55.772 54.840 -0.164 0.000 0.755 21 L CB -0.440 41.387 42.059 -0.386 0.000 0.904 21 L HN 0.223 nan 8.230 nan 0.000 0.435 22 K N 0.649 120.993 120.400 -0.093 0.000 2.026 22 K HA -0.177 3.990 4.320 -0.254 0.000 0.208 22 K C 1.772 178.289 176.600 -0.138 0.000 1.048 22 K CA 1.528 57.728 56.287 -0.144 0.000 0.929 22 K CB -0.158 32.015 32.500 -0.545 0.000 0.713 22 K HN 0.276 nan 8.250 nan 0.000 0.439 23 N N 1.011 119.611 118.700 -0.167 0.000 2.120 23 N HA -0.142 4.445 4.740 -0.254 0.000 0.188 23 N C 1.920 177.375 175.510 -0.092 0.000 1.024 23 N CA 0.966 53.938 53.050 -0.130 0.000 0.852 23 N CB -0.577 37.836 38.487 -0.123 0.000 1.003 23 N HN -0.023 nan 8.380 nan 0.000 0.424 24 V N 1.411 121.283 119.914 -0.070 0.000 2.332 24 V HA -0.236 3.732 4.120 -0.254 0.000 0.248 24 V C 2.262 178.275 176.094 -0.136 0.000 1.055 24 V CA 1.955 64.208 62.300 -0.078 0.000 1.038 24 V CB -0.803 30.998 31.823 -0.036 0.000 0.651 24 V HN 0.336 nan 8.190 nan 0.000 0.450 25 A N -0.749 122.003 122.820 -0.113 0.000 1.873 25 A HA -0.154 4.014 4.320 -0.254 0.000 0.215 25 A C 2.348 179.849 177.584 -0.138 0.000 1.186 25 A CA 2.012 53.932 52.037 -0.195 0.000 0.616 25 A CB -0.683 18.313 19.000 -0.006 0.000 0.823 25 A HN 0.350 nan 8.150 nan 0.000 0.442 26 V N 0.761 120.618 119.914 -0.094 0.000 2.287 26 V HA -0.279 3.689 4.120 -0.254 0.000 0.248 26 V C 2.243 178.292 176.094 -0.075 0.000 1.053 26 V CA 2.415 64.668 62.300 -0.078 0.000 1.027 26 V CB -0.862 30.912 31.823 -0.081 0.000 0.646 26 V HN 0.501 nan 8.190 nan 0.000 0.447 27 D N -0.433 119.917 120.400 -0.084 0.000 2.097 27 D HA -0.179 4.308 4.640 -0.254 0.000 0.195 27 D C 2.216 178.471 176.300 -0.075 0.000 0.989 27 D CA 1.658 55.616 54.000 -0.071 0.000 0.827 27 D CB -0.183 40.575 40.800 -0.071 0.000 0.966 27 D HN 0.533 nan 8.370 nan 0.000 0.456 28 E N 0.614 120.749 120.200 -0.109 0.000 2.072 28 E HA -0.066 4.132 4.350 -0.254 0.000 0.191 28 E C 2.200 178.753 176.600 -0.078 0.000 0.985 28 E CA 0.730 57.062 56.400 -0.114 0.000 0.801 28 E CB -0.416 29.170 29.700 -0.189 0.000 0.750 28 E HN 0.232 nan 8.360 nan 0.000 0.452 29 L N 0.079 121.255 121.223 -0.079 0.000 2.141 29 L HA -0.084 4.103 4.340 -0.254 0.000 0.209 29 L C 2.639 179.514 176.870 0.010 0.000 1.094 29 L CA 1.204 56.041 54.840 -0.004 0.000 0.763 29 L CB -0.535 41.523 42.059 -0.002 0.000 0.908 29 L HN 0.168 nan 8.230 nan 0.000 0.437 30 S N 0.017 115.706 115.700 -0.018 0.000 2.355 30 S HA -0.220 4.098 4.470 -0.254 0.000 0.222 30 S C 2.229 176.821 174.600 -0.015 0.000 1.031 30 S CA 1.193 59.385 58.200 -0.014 0.000 0.993 30 S CB -0.184 63.002 63.200 -0.024 0.000 0.859 30 S HN 0.320 nan 8.310 nan 0.000 0.453 31 R N 0.445 120.931 120.500 -0.022 0.000 2.127 31 R HA -0.092 4.096 4.340 -0.254 0.000 0.238 31 R C 2.175 178.467 176.300 -0.012 0.000 1.134 31 R CA 1.797 57.884 56.100 -0.021 0.000 0.975 31 R CB -0.311 29.971 30.300 -0.030 0.000 0.865 31 R HN 0.555 nan 8.270 nan 0.000 0.447 32 Q N -1.319 118.482 119.800 0.001 0.000 2.435 32 Q HA 0.033 4.221 4.340 -0.254 0.000 0.207 32 Q C 0.844 176.840 176.000 -0.007 0.000 0.956 32 Q CA 0.748 56.559 55.803 0.013 0.000 0.917 32 Q CB 0.525 29.302 28.738 0.065 0.000 0.997 32 Q HN 0.693 nan 8.270 nan 0.000 0.497 33 G N -0.081 108.713 108.800 -0.010 0.000 2.144 33 G HA2 -0.239 3.568 3.960 -0.254 0.000 0.218 33 G HA3 -0.239 3.568 3.960 -0.254 0.000 0.218 33 G C 0.137 175.019 174.900 -0.029 0.000 0.988 33 G CA -0.249 44.836 45.100 -0.025 0.000 0.659 33 G HN 0.338 nan 8.290 nan 0.000 0.522 34 C N 1.266 120.564 119.300 -0.004 0.000 2.657 34 C HA 0.573 4.881 4.460 -0.254 0.000 0.404 34 C C 1.336 176.332 174.990 0.010 0.000 1.291 34 C CA 0.261 59.282 59.018 0.005 0.000 2.218 34 C CB 0.560 28.368 27.740 0.113 0.000 2.687 34 C HN 0.524 nan 8.230 nan 0.000 0.634 35 T N 2.456 117.015 114.554 0.008 0.000 2.761 35 T HA 0.423 4.621 4.350 -0.254 0.000 0.296 35 T C -0.149 174.573 174.700 0.036 0.000 0.934 35 T CA -0.052 62.057 62.100 0.016 0.000 1.091 35 T CB 0.341 69.215 68.868 0.010 0.000 0.896 35 T HN 0.481 nan 8.240 nan 0.000 0.515 36 V N 3.996 123.925 119.914 0.025 0.000 2.604 36 V HA 0.606 4.573 4.120 -0.254 0.000 0.305 36 V C 0.114 176.218 176.094 0.016 0.000 1.043 36 V CA -0.779 61.535 62.300 0.023 0.000 0.888 36 V CB 2.283 34.110 31.823 0.006 0.000 0.995 36 V HN 0.925 nan 8.190 nan 0.000 0.429 37 T N 3.348 117.912 114.554 0.017 0.000 2.893 37 T HA 0.661 4.859 4.350 -0.254 0.000 0.293 37 T C -0.769 173.930 174.700 -0.003 0.000 1.027 37 T CA -0.479 61.631 62.100 0.017 0.000 0.988 37 T CB 1.998 70.889 68.868 0.038 0.000 1.043 37 T HN 0.358 nan 8.240 nan 0.000 0.461 38 V N 2.232 122.142 119.914 -0.006 0.000 2.495 38 V HA 0.491 4.458 4.120 -0.254 0.000 0.298 38 V C -0.039 176.059 176.094 0.007 0.000 1.031 38 V CA -0.760 61.527 62.300 -0.021 0.000 0.871 38 V CB 2.039 33.838 31.823 -0.041 0.000 0.988 38 V HN 0.954 nan 8.190 nan 0.000 0.432 39 S N 2.999 118.688 115.700 -0.018 0.000 2.466 39 S HA 0.197 4.515 4.470 -0.254 0.000 0.313 39 S C -0.239 174.375 174.600 0.023 0.000 1.078 39 S CA -0.361 57.836 58.200 -0.005 0.000 1.115 39 S CB 0.152 63.313 63.200 -0.064 0.000 1.006 39 S HN 0.821 nan 8.310 nan 0.000 0.487 40 D N 4.009 124.477 120.400 0.113 0.000 2.453 40 D HA 0.159 4.647 4.640 -0.254 0.000 0.223 40 D C 1.130 177.514 176.300 0.140 0.000 1.183 40 D CA -0.285 53.856 54.000 0.235 0.000 0.933 40 D CB 0.225 41.186 40.800 0.268 0.000 1.038 40 D HN 0.398 nan 8.370 nan 0.000 0.513 41 L N 3.056 124.283 121.223 0.006 0.000 2.046 41 L HA -0.230 3.957 4.340 -0.254 0.000 0.208 41 L C 1.657 178.532 176.870 0.008 0.000 1.077 41 L CA 1.024 55.825 54.840 -0.065 0.000 0.747 41 L CB -0.491 41.396 42.059 -0.286 0.000 0.896 41 L HN 0.447 nan 8.230 nan 0.000 0.432 42 Y N -0.042 120.287 120.300 0.049 0.000 2.242 42 Y HA -0.170 4.222 4.550 -0.262 0.000 0.291 42 Y C 2.651 178.608 175.900 0.094 0.000 1.137 42 Y CA 1.115 59.253 58.100 0.062 0.000 1.181 42 Y CB -0.635 37.830 38.460 0.008 0.000 0.989 42 Y HN 0.114 nan 8.280 nan 0.000 0.527 43 A N -0.399 122.578 122.820 0.261 0.000 2.015 43 A HA -0.150 4.018 4.320 -0.254 0.000 0.219 43 A C 2.000 179.683 177.584 0.165 0.000 1.163 43 A CA 1.460 53.614 52.037 0.194 0.000 0.646 43 A CB -0.727 18.382 19.000 0.181 0.000 0.806 43 A HN 0.468 nan 8.150 nan 0.000 0.448 44 M N -1.057 118.649 119.600 0.178 0.000 2.618 44 M HA 0.062 4.390 4.480 -0.254 0.000 0.240 44 M C 0.721 177.127 176.300 0.176 0.000 1.123 44 M CA 0.249 55.657 55.300 0.181 0.000 1.060 44 M CB -0.235 32.505 32.600 0.233 0.000 1.535 44 M HN 0.436 nan 8.290 nan 0.000 0.507 45 N N 1.312 120.115 118.700 0.172 0.000 2.702 45 N HA -0.251 4.337 4.740 -0.254 0.000 0.255 45 N C -0.643 174.947 175.510 0.133 0.000 0.983 45 N CA 0.168 53.305 53.050 0.145 0.000 0.768 45 N CB -1.135 37.415 38.487 0.105 0.000 0.918 45 N HN 0.336 nan 8.380 nan 0.000 0.540 46 F N 0.894 120.862 119.950 0.031 0.000 2.623 46 F HA 0.054 4.431 4.527 -0.250 0.000 0.383 46 F C 1.010 176.825 175.800 0.026 0.000 1.077 46 F CA -0.072 57.952 58.000 0.041 0.000 1.268 46 F CB 0.463 39.496 39.000 0.055 0.000 1.053 46 F HN 0.249 nan 8.300 nan 0.000 0.571 47 E N 8.152 127.930 120.200 -0.703 0.000 2.217 47 E HA 0.220 4.418 4.350 -0.254 0.000 0.279 47 E C -2.257 174.130 176.600 -0.356 0.000 1.068 47 E CA -1.941 54.202 56.400 -0.428 0.000 0.882 47 E CB 1.082 30.536 29.700 -0.411 0.000 1.039 47 E HN 0.301 nan 8.360 nan 0.000 0.418 48 P HA 0.101 nan 4.420 nan 0.000 0.239 48 P C -0.537 176.760 177.300 -0.005 0.000 1.188 48 P CA 0.243 63.377 63.100 0.057 0.000 0.794 48 P CB 0.451 32.197 31.700 0.077 0.000 0.937 49 R N 0.674 121.143 120.500 -0.052 0.000 2.390 49 R HA 0.550 4.737 4.340 -0.254 0.000 0.291 49 R C 0.162 176.396 176.300 -0.110 0.000 1.070 49 R CA -0.506 55.553 56.100 -0.069 0.000 1.014 49 R CB 0.589 30.856 30.300 -0.056 0.000 1.007 49 R HN -0.043 nan 8.270 nan 0.000 0.466 50 A N 2.749 125.435 122.820 -0.222 0.000 2.527 50 A HA 0.286 4.454 4.320 -0.254 0.000 0.313 50 A C 0.210 177.615 177.584 -0.298 0.000 1.410 50 A CA -0.215 51.490 52.037 -0.553 0.000 1.060 50 A CB -0.189 18.154 19.000 -1.094 0.000 1.137 50 A HN 0.803 nan 8.150 nan 0.000 0.542 51 T N -1.532 113.079 114.554 0.095 0.000 2.804 51 T HA 0.479 4.677 4.350 -0.254 0.000 0.290 51 T C 0.382 175.219 174.700 0.229 0.000 1.099 51 T CA 0.067 62.257 62.100 0.150 0.000 1.011 51 T CB 1.221 70.083 68.868 -0.011 0.000 1.291 51 T HN 0.373 nan 8.240 nan 0.000 0.523 52 D N -0.315 119.916 120.400 -0.281 0.000 2.371 52 D HA -0.046 4.442 4.640 -0.254 0.000 0.221 52 D C 1.253 177.484 176.300 -0.114 0.000 0.986 52 D CA 0.543 54.287 54.000 -0.428 0.000 0.899 52 D CB -0.296 39.929 40.800 -0.957 0.000 0.902 52 D HN 0.653 nan 8.370 nan 0.000 0.530 53 K N 0.055 120.418 120.400 -0.061 0.000 2.442 53 K HA -0.074 4.094 4.320 -0.254 0.000 0.198 53 K C 0.566 177.177 176.600 0.018 0.000 1.042 53 K CA 0.834 57.105 56.287 -0.027 0.000 0.958 53 K CB 0.102 32.580 32.500 -0.037 0.000 0.766 53 K HN 0.130 nan 8.250 nan 0.000 0.474 54 D N 0.409 120.863 120.400 0.089 0.000 2.363 54 D HA 0.023 4.510 4.640 -0.254 0.000 0.220 54 D C -0.102 176.232 176.300 0.057 0.000 0.994 54 D CA 0.699 54.759 54.000 0.100 0.000 0.890 54 D CB 0.156 41.093 40.800 0.230 0.000 0.906 54 D HN 0.078 nan 8.370 nan 0.000 0.530 55 I N 0.486 121.089 120.570 0.054 0.000 2.436 55 I HA 0.125 4.142 4.170 -0.254 0.000 0.289 55 I C 0.463 176.587 176.117 0.013 0.000 1.010 55 I CA -0.571 60.749 61.300 0.034 0.000 1.098 55 I CB 1.927 39.969 38.000 0.071 0.000 1.266 55 I HN -0.251 nan 8.210 nan 0.000 0.434 56 T N 2.083 116.637 114.554 -0.000 0.000 2.918 56 T HA 0.821 5.019 4.350 -0.254 0.000 0.283 56 T C 0.742 175.437 174.700 -0.008 0.000 1.001 56 T CA 0.085 62.180 62.100 -0.008 0.000 1.041 56 T CB 1.527 70.386 68.868 -0.014 0.000 1.028 56 T HN 1.167 nan 8.240 nan 0.000 0.511 57 G N 1.354 110.148 108.800 -0.011 0.000 2.531 57 G HA2 -0.068 3.740 3.960 -0.254 0.000 0.274 57 G HA3 -0.068 3.740 3.960 -0.254 0.000 0.274 57 G C 0.164 175.061 174.900 -0.005 0.000 1.159 57 G CA 0.598 45.693 45.100 -0.010 0.000 0.969 57 G HN 2.104 nan 8.290 nan 0.000 0.554 58 T N -1.269 113.284 114.554 -0.001 0.000 2.887 58 T HA 0.710 4.908 4.350 -0.254 0.000 0.288 58 T C 0.271 174.983 174.700 0.020 0.000 1.021 58 T CA -0.489 61.615 62.100 0.007 0.000 1.000 58 T CB 1.632 70.502 68.868 0.003 0.000 1.034 58 T HN 0.908 nan 8.240 nan 0.000 0.467 59 L N 2.944 124.190 121.223 0.039 0.000 2.439 59 L HA 0.272 4.460 4.340 -0.254 0.000 0.269 59 L C 2.012 178.909 176.870 0.046 0.000 1.179 59 L CA -0.434 54.447 54.840 0.069 0.000 0.828 59 L CB 0.937 43.070 42.059 0.123 0.000 1.106 59 L HN 1.036 nan 8.230 nan 0.000 0.467 60 S N 0.537 116.259 115.700 0.037 0.000 2.522 60 S HA -0.045 4.272 4.470 -0.254 0.000 0.227 60 S C 0.647 175.259 174.600 0.021 0.000 0.986 60 S CA 0.320 58.528 58.200 0.014 0.000 0.929 60 S CB -0.138 63.057 63.200 -0.009 0.000 0.769 60 S HN 0.763 nan 8.310 nan 0.000 0.529 61 N N 1.135 119.862 118.700 0.045 0.000 2.685 61 N HA 0.349 4.937 4.740 -0.254 0.000 0.252 61 N C -2.921 172.639 175.510 0.083 0.000 1.261 61 N CA -1.762 51.318 53.050 0.049 0.000 0.768 61 N CB 1.759 40.266 38.487 0.034 0.000 1.304 61 N HN -0.010 nan 8.380 nan 0.000 0.536 62 P HA 0.111 nan 4.420 nan 0.000 0.249 62 P C 0.426 177.769 177.300 0.072 0.000 1.241 62 P CA 0.493 63.641 63.100 0.079 0.000 0.781 62 P CB 0.709 32.437 31.700 0.046 0.000 1.088 63 E N -0.407 119.833 120.200 0.065 0.000 2.166 63 E HA 0.081 4.279 4.350 -0.254 0.000 0.192 63 E C 0.554 177.198 176.600 0.075 0.000 0.967 63 E CA 0.634 57.068 56.400 0.057 0.000 0.840 63 E CB 0.197 29.921 29.700 0.040 0.000 0.795 63 E HN 0.105 nan 8.360 nan 0.000 0.470 64 V N 2.037 122.003 119.914 0.088 0.000 2.483 64 V HA 0.243 4.210 4.120 -0.254 0.000 0.297 64 V C -0.870 175.316 176.094 0.154 0.000 1.027 64 V CA -0.910 61.451 62.300 0.102 0.000 0.855 64 V CB 1.622 33.481 31.823 0.060 0.000 0.995 64 V HN 0.009 nan 8.190 nan 0.000 0.424 65 F N 5.441 125.412 119.950 0.036 0.000 2.421 65 F HA 0.487 4.861 4.527 -0.255 0.000 0.358 65 F C 0.311 176.151 175.800 0.067 0.000 1.115 65 F CA -0.220 57.810 58.000 0.049 0.000 1.160 65 F CB 0.588 39.623 39.000 0.057 0.000 1.123 65 F HN 0.544 nan 8.300 nan 0.000 0.508 66 N N 6.014 124.384 118.700 -0.550 0.000 2.479 66 N HA 0.021 4.609 4.740 -0.254 0.000 0.261 66 N C 0.392 175.483 175.510 -0.699 0.000 0.979 66 N CA -0.308 52.479 53.050 -0.438 0.000 0.930 66 N CB 0.541 38.910 38.487 -0.195 0.000 1.172 66 N HN 0.782 nan 8.380 nan 0.000 0.499 67 Y N 3.781 123.624 120.300 -0.761 0.000 2.128 67 Y HA -0.054 4.344 4.550 -0.254 0.000 0.284 67 Y C 2.027 177.794 175.900 -0.222 0.000 1.154 67 Y CA 2.539 60.308 58.100 -0.552 0.000 1.149 67 Y CB -0.303 38.054 38.460 -0.172 0.000 0.976 67 Y HN 0.639 nan 8.280 nan 0.000 0.505 68 G N -0.813 107.949 108.800 -0.062 0.000 2.440 68 G HA2 -0.245 3.562 3.960 -0.254 0.000 0.218 68 G HA3 -0.245 3.562 3.960 -0.254 0.000 0.218 68 G C 1.683 176.540 174.900 -0.071 0.000 1.154 68 G CA 1.485 46.570 45.100 -0.025 0.000 0.767 68 G HN 0.366 nan 8.290 nan 0.000 0.552 69 V N 0.566 120.423 119.914 -0.095 0.000 2.379 69 V HA -0.085 3.883 4.120 -0.254 0.000 0.245 69 V C 2.742 178.789 176.094 -0.079 0.000 1.044 69 V CA 1.774 64.051 62.300 -0.038 0.000 1.036 69 V CB -0.261 31.535 31.823 -0.044 0.000 0.664 69 V HN 0.323 nan 8.190 nan 0.000 0.453 70 E N 0.735 120.820 120.200 -0.192 0.000 2.106 70 E HA -0.172 4.026 4.350 -0.254 0.000 0.192 70 E C 2.422 178.941 176.600 -0.134 0.000 0.984 70 E CA 1.977 58.291 56.400 -0.142 0.000 0.806 70 E CB -0.437 29.198 29.700 -0.109 0.000 0.750 70 E HN 0.813 nan 8.360 nan 0.000 0.458 71 T N -1.837 112.559 114.554 -0.262 0.000 2.857 71 T HA -0.148 4.050 4.350 -0.254 0.000 0.266 71 T C 1.928 176.621 174.700 -0.011 0.000 1.048 71 T CA 1.327 63.302 62.100 -0.208 0.000 1.139 71 T CB -0.546 68.067 68.868 -0.426 0.000 0.874 71 T HN 0.313 nan 8.240 nan 0.000 0.455 72 H N 1.073 120.072 119.070 -0.118 0.000 2.352 72 H HA -0.095 4.309 4.556 -0.254 0.000 0.299 72 H C 2.189 177.522 175.328 0.008 0.000 1.097 72 H CA 1.503 57.514 56.048 -0.062 0.000 1.311 72 H CB 0.151 29.864 29.762 -0.082 0.000 1.377 72 H HN 0.324 nan 8.280 nan 0.000 0.504 73 E N 0.377 120.540 120.200 -0.063 0.000 2.112 73 E HA -0.062 4.135 4.350 -0.254 0.000 0.190 73 E C 2.410 178.975 176.600 -0.057 0.000 0.979 73 E CA 0.718 57.038 56.400 -0.132 0.000 0.814 73 E CB -0.297 29.341 29.700 -0.102 0.000 0.762 73 E HN 0.552 nan 8.360 nan 0.000 0.460 74 A N 0.862 123.670 122.820 -0.020 0.000 1.940 74 A HA -0.230 3.938 4.320 -0.254 0.000 0.219 74 A C 2.137 179.721 177.584 0.000 0.000 1.176 74 A CA 1.548 53.577 52.037 -0.013 0.000 0.631 74 A CB -0.851 18.143 19.000 -0.009 0.000 0.814 74 A HN 0.349 nan 8.150 nan 0.000 0.446 75 Y N 0.617 120.888 120.300 -0.047 0.000 2.145 75 Y HA -0.187 4.210 4.550 -0.254 0.000 0.286 75 Y C 2.284 178.170 175.900 -0.025 0.000 1.145 75 Y CA 2.295 60.381 58.100 -0.023 0.000 1.148 75 Y CB -0.201 38.274 38.460 0.025 0.000 0.981 75 Y HN 0.240 nan 8.280 nan 0.000 0.507 76 K N -0.257 120.148 120.400 0.009 0.000 2.097 76 K HA -0.185 3.983 4.320 -0.254 0.000 0.206 76 K C 1.801 178.314 176.600 -0.145 0.000 1.049 76 K CA 1.685 57.927 56.287 -0.075 0.000 0.933 76 K CB -0.177 32.280 32.500 -0.071 0.000 0.717 76 K HN 0.468 nan 8.250 nan 0.000 0.442 77 Q N 0.385 120.112 119.800 -0.121 0.000 2.280 77 Q HA 0.090 4.278 4.340 -0.254 0.000 0.202 77 Q C -0.749 175.180 176.000 -0.119 0.000 0.903 77 Q CA -0.091 55.648 55.803 -0.106 0.000 0.948 77 Q CB 0.350 29.044 28.738 -0.074 0.000 1.058 77 Q HN 0.157 nan 8.270 nan 0.000 0.493 78 R N -0.769 119.624 120.500 -0.178 0.000 3.333 78 R HA -0.150 4.038 4.340 -0.254 0.000 0.256 78 R C -0.206 176.032 176.300 -0.104 0.000 1.010 78 R CA 0.627 56.624 56.100 -0.172 0.000 0.680 78 R CB -2.560 27.647 30.300 -0.154 0.000 1.102 78 R HN 0.019 nan 8.270 nan 0.000 0.440 79 S N -0.206 115.445 115.700 -0.082 0.000 2.855 79 S HA 0.251 4.569 4.470 -0.254 0.000 0.249 79 S C 0.385 174.966 174.600 -0.031 0.000 1.033 79 S CA -0.545 57.626 58.200 -0.048 0.000 1.038 79 S CB 0.489 63.667 63.200 -0.037 0.000 0.960 79 S HN 0.210 nan 8.310 nan 0.000 0.548 80 L N 2.071 123.275 121.223 -0.033 0.000 2.436 80 L HA 0.492 4.679 4.340 -0.254 0.000 0.265 80 L C 0.885 177.746 176.870 -0.014 0.000 1.168 80 L CA -0.647 54.186 54.840 -0.011 0.000 0.815 80 L CB 0.392 42.454 42.059 0.005 0.000 1.109 80 L HN 0.250 nan 8.230 nan 0.000 0.462 81 A N 1.170 123.987 122.820 -0.005 0.000 2.466 81 A HA 0.141 4.308 4.320 -0.254 0.000 0.238 81 A C 1.203 178.781 177.584 -0.010 0.000 1.074 81 A CA 0.360 52.392 52.037 -0.009 0.000 0.774 81 A CB 0.286 19.280 19.000 -0.011 0.000 1.015 81 A HN 0.904 nan 8.150 nan 0.000 0.498 82 S N 0.324 116.020 115.700 -0.008 0.000 2.428 82 S HA -0.145 4.173 4.470 -0.254 0.000 0.230 82 S C 1.230 175.843 174.600 0.020 0.000 1.014 82 S CA 1.165 59.366 58.200 0.001 0.000 0.957 82 S CB -0.422 62.780 63.200 0.003 0.000 0.784 82 S HN 0.846 nan 8.310 nan 0.000 0.499 83 D N 2.466 122.878 120.400 0.020 0.000 2.144 83 D HA -0.140 4.348 4.640 -0.254 0.000 0.199 83 D C 1.861 178.228 176.300 0.112 0.000 0.984 83 D CA 1.086 55.126 54.000 0.067 0.000 0.834 83 D CB -0.679 40.119 40.800 -0.003 0.000 0.955 83 D HN 0.551 nan 8.370 nan 0.000 0.465 84 I N 1.072 121.667 120.570 0.042 0.000 2.233 84 I HA -0.200 3.818 4.170 -0.254 0.000 0.243 84 I C 2.641 178.725 176.117 -0.055 0.000 1.093 84 I CA 1.690 62.995 61.300 0.009 0.000 1.380 84 I CB -0.578 37.413 38.000 -0.014 0.000 1.067 84 I HN 0.173 nan 8.210 nan 0.000 0.413 85 T N -2.326 112.203 114.554 -0.042 0.000 2.867 85 T HA -0.140 4.058 4.350 -0.254 0.000 0.268 85 T C 1.514 176.189 174.700 -0.042 0.000 1.057 85 T CA 1.156 63.213 62.100 -0.072 0.000 1.136 85 T CB -0.402 68.433 68.868 -0.055 0.000 0.874 85 T HN 0.160 nan 8.240 nan 0.000 0.466 86 D N 1.499 121.906 120.400 0.012 0.000 2.116 86 D HA -0.100 4.388 4.640 -0.254 0.000 0.193 86 D C 2.352 178.690 176.300 0.064 0.000 0.998 86 D CA 1.185 55.215 54.000 0.049 0.000 0.836 86 D CB -0.196 40.655 40.800 0.085 0.000 0.951 86 D HN 0.437 nan 8.370 nan 0.000 0.449 87 E N 0.682 120.922 120.200 0.068 0.000 2.072 87 E HA -0.129 4.069 4.350 -0.254 0.000 0.191 87 E C 2.188 178.787 176.600 -0.002 0.000 0.985 87 E CA 0.577 57.033 56.400 0.093 0.000 0.801 87 E CB -0.351 29.373 29.700 0.041 0.000 0.750 87 E HN 0.504 nan 8.360 nan 0.000 0.452 88 Q N 0.687 120.360 119.800 -0.212 0.000 2.135 88 Q HA -0.164 4.024 4.340 -0.254 0.000 0.204 88 Q C 2.216 178.174 176.000 -0.070 0.000 0.981 88 Q CA 1.396 56.931 55.803 -0.446 0.000 0.856 88 Q CB -0.175 27.960 28.738 -1.003 0.000 0.902 88 Q HN 0.145 nan 8.270 nan 0.000 0.425 89 K N 1.401 121.799 120.400 -0.002 0.000 2.026 89 K HA -0.193 3.975 4.320 -0.254 0.000 0.208 89 K C 1.784 178.462 176.600 0.131 0.000 1.048 89 K CA 1.407 57.742 56.287 0.081 0.000 0.929 89 K CB 0.101 32.633 32.500 0.054 0.000 0.713 89 K HN 0.038 nan 8.250 nan 0.000 0.439 90 K N 0.111 120.593 120.400 0.137 0.000 2.097 90 K HA -0.092 4.076 4.320 -0.254 0.000 0.206 90 K C 2.004 178.737 176.600 0.222 0.000 1.049 90 K CA 1.270 57.655 56.287 0.163 0.000 0.933 90 K CB 0.025 32.628 32.500 0.172 0.000 0.717 90 K HN -0.009 nan 8.250 nan 0.000 0.442 91 V N 1.316 121.413 119.914 0.303 0.000 2.379 91 V HA -0.202 3.766 4.120 -0.254 0.000 0.245 91 V C 2.408 178.711 176.094 0.349 0.000 1.044 91 V CA 1.566 64.111 62.300 0.409 0.000 1.036 91 V CB -0.440 31.733 31.823 0.584 0.000 0.664 91 V HN 0.306 nan 8.190 nan 0.000 0.453 92 R N 0.359 121.082 120.500 0.372 0.000 2.091 92 R HA -0.195 3.993 4.340 -0.254 0.000 0.238 92 R C 2.100 178.501 176.300 0.168 0.000 1.136 92 R CA 2.028 58.295 56.100 0.280 0.000 0.959 92 R CB -0.147 30.349 30.300 0.327 0.000 0.856 92 R HN 0.622 nan 8.270 nan 0.000 0.437 93 E N 0.029 120.323 120.200 0.158 0.000 2.371 93 E HA 0.061 4.259 4.350 -0.254 0.000 0.194 93 E C 0.151 176.820 176.600 0.115 0.000 1.012 93 E CA 0.188 56.655 56.400 0.112 0.000 0.860 93 E CB 0.257 30.013 29.700 0.093 0.000 0.811 93 E HN 0.355 nan 8.360 nan 0.000 0.502 94 A N 1.706 124.618 122.820 0.152 0.000 2.477 94 A HA -0.017 4.151 4.320 -0.254 0.000 0.246 94 A C 0.474 178.163 177.584 0.175 0.000 1.078 94 A CA -0.112 52.025 52.037 0.167 0.000 0.770 94 A CB 0.327 19.448 19.000 0.200 0.000 1.011 94 A HN 0.025 nan 8.150 nan 0.000 0.494 95 D N 0.224 120.739 120.400 0.191 0.000 2.301 95 D HA 0.104 4.592 4.640 -0.254 0.000 0.206 95 D C -0.073 176.420 176.300 0.321 0.000 0.979 95 D CA 0.854 54.993 54.000 0.231 0.000 0.874 95 D CB 0.294 41.213 40.800 0.198 0.000 0.968 95 D HN 0.367 nan 8.370 nan 0.000 0.510 96 L N 0.700 122.110 121.223 0.311 0.000 2.464 96 L HA 0.364 4.552 4.340 -0.254 0.000 0.266 96 L C -1.611 175.331 176.870 0.120 0.000 0.965 96 L CA -0.772 54.197 54.840 0.215 0.000 0.833 96 L CB 2.451 44.570 42.059 0.100 0.000 1.296 96 L HN -0.353 nan 8.230 nan 0.000 0.405 97 V N 6.312 126.255 119.914 0.048 0.000 2.378 97 V HA 0.516 4.484 4.120 -0.254 0.000 0.288 97 V C 0.050 175.955 176.094 -0.316 0.000 1.016 97 V CA -0.367 61.831 62.300 -0.171 0.000 0.840 97 V CB 1.436 33.137 31.823 -0.204 0.000 0.994 97 V HN 0.640 nan 8.190 nan 0.000 0.431 98 I N 4.975 125.347 120.570 -0.330 0.000 2.359 98 I HA 0.472 4.489 4.170 -0.254 0.000 0.294 98 I C -0.859 175.004 176.117 -0.423 0.000 0.987 98 I CA -0.239 60.937 61.300 -0.206 0.000 1.225 98 I CB 1.409 39.401 38.000 -0.013 0.000 1.366 98 I HN 0.420 nan 8.210 nan 0.000 0.466 99 F N 4.296 124.231 119.950 -0.024 0.000 2.411 99 F HA 0.401 4.771 4.527 -0.261 0.000 0.352 99 F C 0.205 176.080 175.800 0.126 0.000 1.123 99 F CA -0.676 57.343 58.000 0.030 0.000 1.044 99 F CB 1.389 40.430 39.000 0.068 0.000 1.135 99 F HN 0.349 nan 8.300 nan 0.000 0.461 100 Q N 5.709 125.663 119.800 0.257 0.000 2.368 100 Q HA 0.616 4.804 4.340 -0.254 0.000 0.263 100 Q C -1.557 174.572 176.000 0.215 0.000 1.009 100 Q CA -0.547 55.333 55.803 0.128 0.000 0.818 100 Q CB 0.808 29.650 28.738 0.173 0.000 1.239 100 Q HN 0.520 nan 8.270 nan 0.000 0.464 101 F N 1.617 121.529 119.950 -0.064 0.000 2.693 101 F HA 0.817 5.197 4.527 -0.244 0.000 0.309 101 F C -2.905 172.830 175.800 -0.108 0.000 1.129 101 F CA -2.393 55.540 58.000 -0.111 0.000 0.948 101 F CB 1.105 40.008 39.000 -0.162 0.000 1.315 101 F HN 0.265 nan 8.300 nan 0.000 0.447 102 P HA 0.217 nan 4.420 nan 0.000 0.284 102 P C -0.797 176.535 177.300 0.054 0.000 1.253 102 P CA -0.194 62.894 63.100 -0.019 0.000 0.800 102 P CB 1.905 33.665 31.700 0.100 0.000 0.961 103 L N 4.488 125.693 121.223 -0.031 0.000 2.513 103 L HA 0.109 4.296 4.340 -0.254 0.000 0.272 103 L C -0.755 176.191 176.870 0.126 0.000 1.187 103 L CA 0.532 55.363 54.840 -0.015 0.000 0.895 103 L CB -1.051 40.811 42.059 -0.329 0.000 1.147 103 L HN 0.234 nan 8.230 nan 0.000 0.483 104 Y N 4.842 125.094 120.300 -0.081 0.000 2.326 104 Y HA 0.249 4.647 4.550 -0.254 0.000 0.331 104 Y C -0.589 175.305 175.900 -0.010 0.000 0.962 104 Y CA -1.657 56.349 58.100 -0.158 0.000 1.167 104 Y CB 0.606 39.049 38.460 -0.028 0.000 1.148 104 Y HN 0.689 nan 8.280 nan 0.000 0.463 105 W N 4.755 126.126 121.300 0.119 0.000 5.963 105 W HA -0.267 4.247 4.660 -0.244 0.000 0.400 105 W C -0.013 176.738 176.519 0.387 0.000 1.530 105 W CA -0.008 57.487 57.345 0.249 0.000 1.004 105 W CB -2.262 27.319 29.460 0.202 0.000 2.706 105 W HN 0.593 nan 8.180 nan 0.000 1.495 106 F N -1.038 118.994 119.950 0.136 0.000 3.048 106 F HA -0.334 4.046 4.527 -0.245 0.000 0.269 106 F C 1.017 176.850 175.800 0.055 0.000 0.960 106 F CA 1.562 59.521 58.000 -0.068 0.000 0.909 106 F CB -1.920 37.159 39.000 0.131 0.000 0.837 106 F HN 0.146 nan 8.300 nan 0.000 0.768 107 S N -1.590 114.229 115.700 0.199 0.000 2.873 107 S HA 0.814 5.131 4.470 -0.254 0.000 0.303 107 S C -0.486 174.165 174.600 0.086 0.000 1.222 107 S CA -0.285 58.028 58.200 0.190 0.000 0.923 107 S CB 0.879 64.200 63.200 0.201 0.000 1.286 107 S HN 0.681 nan 8.310 nan 0.000 0.571 108 V N 0.918 120.748 119.914 -0.141 0.000 2.785 108 V HA 0.667 4.635 4.120 -0.254 0.000 0.300 108 V C -2.709 173.269 176.094 -0.193 0.000 1.062 108 V CA -2.028 59.993 62.300 -0.465 0.000 1.029 108 V CB -0.004 31.351 31.823 -0.780 0.000 1.024 108 V HN 0.685 nan 8.190 nan 0.000 0.477 109 P HA 0.105 nan 4.420 nan 0.000 0.266 109 P C 0.775 178.033 177.300 -0.072 0.000 1.193 109 P CA 0.765 63.726 63.100 -0.232 0.000 0.770 109 P CB 0.581 31.982 31.700 -0.498 0.000 0.836 110 A N 3.543 126.409 122.820 0.078 0.000 1.978 110 A HA -0.208 3.960 4.320 -0.254 0.000 0.220 110 A C 2.020 179.618 177.584 0.023 0.000 1.170 110 A CA 1.505 53.584 52.037 0.069 0.000 0.636 110 A CB -1.444 17.628 19.000 0.120 0.000 0.810 110 A HN 0.681 nan 8.150 nan 0.000 0.448 111 I N -1.133 119.413 120.570 -0.040 0.000 2.361 111 I HA -0.196 3.822 4.170 -0.254 0.000 0.251 111 I C 2.127 178.221 176.117 -0.038 0.000 1.133 111 I CA 1.328 62.584 61.300 -0.074 0.000 1.413 111 I CB 0.047 37.819 38.000 -0.380 0.000 1.073 111 I HN 0.380 nan 8.210 nan 0.000 0.424 112 L N 0.761 121.896 121.223 -0.146 0.000 2.209 112 L HA -0.070 4.118 4.340 -0.254 0.000 0.207 112 L C 2.196 179.053 176.870 -0.022 0.000 1.094 112 L CA 1.616 56.371 54.840 -0.141 0.000 0.790 112 L CB -0.825 41.043 42.059 -0.318 0.000 0.932 112 L HN 0.023 nan 8.230 nan 0.000 0.447 113 K N 0.213 120.584 120.400 -0.048 0.000 2.103 113 K HA -0.045 4.122 4.320 -0.254 0.000 0.207 113 K C 1.977 178.635 176.600 0.097 0.000 1.048 113 K CA 1.640 57.927 56.287 -0.000 0.000 0.930 113 K CB -1.024 31.472 32.500 -0.006 0.000 0.716 113 K HN 0.383 nan 8.250 nan 0.000 0.444 114 G N -0.821 108.067 108.800 0.148 0.000 2.448 114 G HA2 -0.238 3.570 3.960 -0.254 0.000 0.218 114 G HA3 -0.238 3.570 3.960 -0.254 0.000 0.218 114 G C 1.459 176.602 174.900 0.404 0.000 1.135 114 G CA 0.560 45.792 45.100 0.220 0.000 0.784 114 G HN 0.509 nan 8.290 nan 0.000 0.543 115 W N 0.762 122.195 121.300 0.222 0.000 2.354 115 W HA -0.045 4.473 4.660 -0.237 0.000 0.315 115 W C 2.533 179.128 176.519 0.126 0.000 1.206 115 W CA 1.646 59.046 57.345 0.091 0.000 1.290 115 W CB -0.081 29.199 29.460 -0.300 0.000 1.152 115 W HN 0.193 nan 8.180 nan 0.000 0.489 116 M N 0.892 120.756 119.600 0.440 0.000 2.065 116 M HA -0.258 4.070 4.480 -0.254 0.000 0.259 116 M C 1.665 178.034 176.300 0.116 0.000 1.071 116 M CA 2.363 57.822 55.300 0.265 0.000 1.109 116 M CB -0.941 31.759 32.600 0.168 0.000 1.313 116 M HN -0.133 nan 8.290 nan 0.000 0.408 117 D N -0.685 119.784 120.400 0.114 0.000 2.133 117 D HA -0.161 4.326 4.640 -0.254 0.000 0.195 117 D C 2.139 178.529 176.300 0.150 0.000 0.997 117 D CA 1.352 55.408 54.000 0.094 0.000 0.840 117 D CB -0.161 40.661 40.800 0.037 0.000 0.947 117 D HN 0.400 nan 8.370 nan 0.000 0.452 118 R N -0.470 120.111 120.500 0.134 0.000 2.175 118 R HA 0.135 4.323 4.340 -0.254 0.000 0.202 118 R C 2.196 178.521 176.300 0.043 0.000 1.018 118 R CA 0.131 56.336 56.100 0.174 0.000 1.029 118 R CB 0.332 30.732 30.300 0.167 0.000 0.959 118 R HN 0.049 nan 8.270 nan 0.000 0.480 119 V N 1.375 121.196 119.914 -0.154 0.000 2.535 119 V HA -0.019 3.948 4.120 -0.254 0.000 0.246 119 V C 1.303 177.308 176.094 -0.149 0.000 1.045 119 V CA 0.990 63.070 62.300 -0.367 0.000 1.058 119 V CB -0.076 31.106 31.823 -1.068 0.000 0.689 119 V HN 0.205 nan 8.190 nan 0.000 0.461 120 L N 2.434 123.657 121.223 0.001 0.000 2.583 120 L HA 0.182 4.370 4.340 -0.254 0.000 0.239 120 L C 0.543 177.581 176.870 0.279 0.000 1.347 120 L CA -0.504 54.480 54.840 0.240 0.000 1.246 120 L CB -0.632 41.588 42.059 0.268 0.000 1.496 120 L HN 0.502 nan 8.230 nan 0.000 0.413 121 C N -0.957 118.436 119.300 0.155 0.000 2.362 121 C HA 0.400 4.708 4.460 -0.254 0.000 0.363 121 C C 0.596 175.372 174.990 -0.356 0.000 1.220 121 C CA -0.997 58.032 59.018 0.020 0.000 2.379 121 C CB 1.040 28.767 27.740 -0.021 0.000 2.351 121 C HN 0.714 nan 8.230 nan 0.000 0.582 122 Q N 0.863 120.301 119.800 -0.603 0.000 2.311 122 Q HA 0.433 4.621 4.340 -0.254 0.000 0.272 122 Q C 1.246 176.798 176.000 -0.746 0.000 1.012 122 Q CA 1.334 56.376 55.803 -1.268 0.000 0.891 122 Q CB 0.290 28.445 28.738 -0.971 0.000 1.201 122 Q HN 1.679 nan 8.270 nan 0.000 0.391 123 G N 3.322 111.679 108.800 -0.738 0.000 2.345 123 G HA2 -0.343 3.465 3.960 -0.254 0.000 0.218 123 G HA3 -0.343 3.465 3.960 -0.254 0.000 0.218 123 G C 0.217 174.700 174.900 -0.695 0.000 1.058 123 G CA 0.283 45.162 45.100 -0.370 0.000 0.632 123 G HN 0.670 nan 8.290 nan 0.000 0.508 124 F N 2.008 121.327 119.950 -1.053 0.000 2.208 124 F HA 0.633 5.006 4.527 -0.255 0.000 0.282 124 F C 2.511 178.083 175.800 -0.379 0.000 1.071 124 F CA 2.293 59.787 58.000 -0.843 0.000 1.228 124 F CB -0.309 38.230 39.000 -0.768 0.000 1.088 124 F HN 0.350 nan 8.300 nan 0.000 0.512 125 A N -0.852 121.660 122.820 -0.513 0.000 2.115 125 A HA 0.320 4.488 4.320 -0.254 0.000 0.211 125 A C -0.242 177.306 177.584 -0.061 0.000 1.169 125 A CA 0.725 52.580 52.037 -0.304 0.000 0.787 125 A CB -0.645 18.442 19.000 0.146 0.000 0.858 125 A HN 0.518 nan 8.150 nan 0.000 0.474 126 F N -3.537 116.301 119.950 -0.185 0.000 2.741 126 F HA 0.727 5.101 4.527 -0.255 0.000 0.311 126 F C -1.817 173.895 175.800 -0.147 0.000 1.149 126 F CA -1.539 56.368 58.000 -0.155 0.000 0.930 126 F CB 0.520 39.504 39.000 -0.026 0.000 1.312 126 F HN -0.183 nan 8.300 nan 0.000 0.450 127 D N 0.813 121.186 120.400 -0.045 0.000 2.497 127 D HA 0.547 5.035 4.640 -0.254 0.000 0.243 127 D C -1.120 175.279 176.300 0.165 0.000 1.039 127 D CA -0.195 53.712 54.000 -0.154 0.000 1.052 127 D CB 2.730 43.441 40.800 -0.149 0.000 1.344 127 D HN 0.444 nan 8.370 nan 0.000 0.553 128 I N 2.789 123.412 120.570 0.088 0.000 2.405 128 I HA 0.267 4.284 4.170 -0.254 0.000 0.280 128 I C -1.875 174.287 176.117 0.075 0.000 1.027 128 I CA -1.666 59.756 61.300 0.203 0.000 1.161 128 I CB 0.178 38.330 38.000 0.254 0.000 1.300 128 I HN 0.104 nan 8.210 nan 0.000 0.463 129 P HA 0.750 nan 4.420 nan 0.000 0.293 129 P C 0.096 177.228 177.300 -0.280 0.000 1.304 129 P CA -0.451 62.545 63.100 -0.172 0.000 0.767 129 P CB 1.180 32.724 31.700 -0.259 0.000 1.247 130 G N -0.594 107.831 108.800 -0.625 0.000 2.511 130 G HA2 0.265 4.073 3.960 -0.254 0.000 0.230 130 G HA3 0.265 4.073 3.960 -0.254 0.000 0.230 130 G C -0.649 174.013 174.900 -0.396 0.000 1.264 130 G CA -0.544 44.306 45.100 -0.417 0.000 0.866 130 G HN 0.499 nan 8.290 nan 0.000 0.523 131 F N -2.236 117.497 119.950 -0.361 0.000 2.849 131 F HA 0.859 5.234 4.527 -0.254 0.000 0.341 131 F C 1.280 176.743 175.800 -0.561 0.000 1.185 131 F CA -1.831 55.697 58.000 -0.786 0.000 1.007 131 F CB 0.004 37.877 39.000 -1.878 0.000 1.454 131 F HN 0.138 nan 8.300 nan 0.000 0.518 132 Y N 0.086 120.200 120.300 -0.309 0.000 2.677 132 Y HA -0.410 3.987 4.550 -0.255 0.000 0.481 132 Y C 1.479 177.370 175.900 -0.014 0.000 1.025 132 Y CA 2.273 60.240 58.100 -0.222 0.000 3.089 132 Y CB -1.835 36.462 38.460 -0.272 0.000 1.029 132 Y HN 0.759 nan 8.280 nan 0.000 0.594 133 D N -0.839 119.679 120.400 0.196 0.000 2.462 133 D HA 0.289 4.777 4.640 -0.254 0.000 0.221 133 D C 0.682 176.983 176.300 0.003 0.000 1.173 133 D CA 0.613 54.680 54.000 0.111 0.000 0.831 133 D CB -0.214 40.678 40.800 0.153 0.000 1.001 133 D HN 0.325 nan 8.370 nan 0.000 0.499 134 S N -0.787 114.874 115.700 -0.066 0.000 2.582 134 S HA 0.364 4.682 4.470 -0.254 0.000 0.234 134 S C 1.075 175.579 174.600 -0.160 0.000 0.961 134 S CA -0.656 57.469 58.200 -0.124 0.000 0.953 134 S CB -0.100 62.998 63.200 -0.170 0.000 0.800 134 S HN 0.245 nan 8.310 nan 0.000 0.471 135 G N 1.082 109.795 108.800 -0.145 0.000 2.406 135 G HA2 0.446 4.254 3.960 -0.254 0.000 0.251 135 G HA3 0.446 4.254 3.960 -0.254 0.000 0.251 135 G C 0.604 175.407 174.900 -0.162 0.000 1.271 135 G CA -0.704 44.301 45.100 -0.159 0.000 0.859 135 G HN 0.438 nan 8.290 nan 0.000 0.540 136 L N 1.739 122.847 121.223 -0.192 0.000 2.376 136 L HA 0.052 4.239 4.340 -0.254 0.000 0.219 136 L C 1.817 178.508 176.870 -0.299 0.000 1.133 136 L CA 0.502 55.198 54.840 -0.240 0.000 0.816 136 L CB -0.224 41.662 42.059 -0.288 0.000 0.933 136 L HN 0.470 nan 8.230 nan 0.000 0.449 137 L N 0.562 121.572 121.223 -0.356 0.000 2.653 137 L HA 0.090 4.278 4.340 -0.254 0.000 0.232 137 L C 0.823 177.464 176.870 -0.381 0.000 1.169 137 L CA -0.319 54.238 54.840 -0.472 0.000 0.951 137 L CB -0.543 41.037 42.059 -0.798 0.000 1.181 137 L HN 0.383 nan 8.230 nan 0.000 0.460 138 Q N 0.155 119.820 119.800 -0.224 0.000 2.349 138 Q HA 0.270 4.458 4.340 -0.254 0.000 0.287 138 Q C 0.995 176.936 176.000 -0.098 0.000 1.044 138 Q CA 0.611 56.337 55.803 -0.129 0.000 0.918 138 Q CB 0.551 29.244 28.738 -0.075 0.000 1.242 138 Q HN 0.285 nan 8.270 nan 0.000 0.405 139 G N 1.720 110.493 108.800 -0.045 0.000 2.254 139 G HA2 -0.238 3.570 3.960 -0.254 0.000 0.225 139 G HA3 -0.238 3.570 3.960 -0.254 0.000 0.225 139 G C -0.189 174.730 174.900 0.032 0.000 1.003 139 G CA 0.054 45.149 45.100 -0.008 0.000 0.622 139 G HN 0.546 nan 8.290 nan 0.000 0.507 140 K N 0.340 120.743 120.400 0.005 0.000 2.098 140 K HA 0.743 4.911 4.320 -0.254 0.000 0.258 140 K C -0.081 176.703 176.600 0.307 0.000 0.973 140 K CA -0.624 55.744 56.287 0.134 0.000 0.898 140 K CB 1.730 34.272 32.500 0.071 0.000 1.057 140 K HN 0.178 nan 8.250 nan 0.000 0.447 141 L N 1.439 122.874 121.223 0.353 0.000 2.322 141 L HA 0.592 4.780 4.340 -0.254 0.000 0.279 141 L C -0.286 176.760 176.870 0.292 0.000 1.036 141 L CA -0.664 54.351 54.840 0.291 0.000 0.807 141 L CB 1.722 43.872 42.059 0.152 0.000 1.226 141 L HN 0.743 nan 8.230 nan 0.000 0.433 142 A N 3.660 126.550 122.820 0.116 0.000 2.454 142 A HA 0.895 5.063 4.320 -0.254 0.000 0.302 142 A C -1.457 176.115 177.584 -0.020 0.000 1.079 142 A CA -0.513 51.457 52.037 -0.111 0.000 0.731 142 A CB 1.957 20.602 19.000 -0.591 0.000 1.299 142 A HN 0.669 nan 8.150 nan 0.000 0.413 143 L N 1.711 122.959 121.223 0.042 0.000 2.505 143 L HA 0.530 4.717 4.340 -0.254 0.000 0.266 143 L C -1.757 175.208 176.870 0.157 0.000 0.954 143 L CA -0.616 54.265 54.840 0.068 0.000 0.852 143 L CB 1.525 43.624 42.059 0.066 0.000 1.282 143 L HN 0.707 nan 8.230 nan 0.000 0.403 144 L N 3.754 125.047 121.223 0.117 0.000 2.281 144 L HA 0.383 4.571 4.340 -0.254 0.000 0.285 144 L C 0.332 177.131 176.870 -0.119 0.000 1.074 144 L CA -0.038 54.880 54.840 0.130 0.000 0.817 144 L CB 1.385 43.551 42.059 0.178 0.000 1.168 144 L HN 0.564 nan 8.230 nan 0.000 0.434 145 S N 3.770 119.309 115.700 -0.268 0.000 2.461 145 S HA 0.608 4.926 4.470 -0.254 0.000 0.322 145 S C -0.485 173.684 174.600 -0.719 0.000 1.063 145 S CA -0.584 57.265 58.200 -0.585 0.000 1.120 145 S CB 0.513 63.199 63.200 -0.857 0.000 0.968 145 S HN 0.316 nan 8.310 nan 0.000 0.467 146 V N 4.406 123.885 119.914 -0.725 0.000 2.628 146 V HA 0.709 4.676 4.120 -0.254 0.000 0.306 146 V C 0.393 176.154 176.094 -0.554 0.000 1.045 146 V CA -0.880 60.901 62.300 -0.864 0.000 0.905 146 V CB 1.923 33.355 31.823 -0.652 0.000 0.997 146 V HN 0.902 nan 8.190 nan 0.000 0.436 147 T N -0.298 113.998 114.554 -0.431 0.000 2.912 147 T HA 0.812 5.010 4.350 -0.254 0.000 0.288 147 T C -0.230 174.325 174.700 -0.243 0.000 1.030 147 T CA -0.410 61.537 62.100 -0.255 0.000 1.020 147 T CB 1.896 70.729 68.868 -0.057 0.000 1.056 147 T HN 0.964 nan 8.240 nan 0.000 0.480 148 T N -1.467 112.966 114.554 -0.202 0.000 2.930 148 T HA 0.678 4.876 4.350 -0.254 0.000 0.290 148 T C 1.282 175.950 174.700 -0.053 0.000 1.052 148 T CA -0.318 61.703 62.100 -0.132 0.000 1.017 148 T CB 1.461 70.292 68.868 -0.061 0.000 1.137 148 T HN 0.793 nan 8.240 nan 0.000 0.511 149 G N 0.059 108.830 108.800 -0.049 0.000 2.426 149 G HA2 0.397 4.205 3.960 -0.254 0.000 0.214 149 G HA3 0.397 4.205 3.960 -0.254 0.000 0.214 149 G C 0.762 175.680 174.900 0.030 0.000 1.156 149 G CA 0.047 45.122 45.100 -0.040 0.000 0.802 149 G HN 1.105 nan 8.290 nan 0.000 0.534 150 G N 0.542 109.417 108.800 0.125 0.000 2.415 150 G HA2 0.437 4.245 3.960 -0.254 0.000 0.269 150 G HA3 0.437 4.245 3.960 -0.254 0.000 0.269 150 G C 0.418 175.487 174.900 0.282 0.000 1.209 150 G CA 0.398 45.601 45.100 0.171 0.000 0.835 150 G HN 0.390 nan 8.290 nan 0.000 0.534 151 T N -0.763 113.866 114.554 0.125 0.000 2.828 151 T HA 0.427 4.625 4.350 -0.254 0.000 0.290 151 T C 1.805 176.461 174.700 -0.074 0.000 1.019 151 T CA 0.271 62.409 62.100 0.063 0.000 1.031 151 T CB 1.420 70.277 68.868 -0.019 0.000 1.001 151 T HN 0.840 nan 8.240 nan 0.000 0.531 152 A N 1.137 123.690 122.820 -0.446 0.000 1.978 152 A HA -0.126 4.042 4.320 -0.254 0.000 0.220 152 A C 2.154 179.503 177.584 -0.392 0.000 1.170 152 A CA 1.925 53.380 52.037 -0.971 0.000 0.636 152 A CB -1.085 17.328 19.000 -0.978 0.000 0.810 152 A HN 1.043 nan 8.150 nan 0.000 0.448 153 E N 0.275 120.342 120.200 -0.221 0.000 2.058 153 E HA -0.228 3.969 4.350 -0.254 0.000 0.194 153 E C 1.800 178.338 176.600 -0.104 0.000 0.997 153 E CA 1.775 58.096 56.400 -0.132 0.000 0.801 153 E CB -0.790 28.855 29.700 -0.092 0.000 0.746 153 E HN 0.664 nan 8.360 nan 0.000 0.450 154 M N -0.418 119.118 119.600 -0.106 0.000 2.202 154 M HA -0.106 4.222 4.480 -0.254 0.000 0.262 154 M C 0.714 176.882 176.300 -0.220 0.000 1.063 154 M CA 1.254 56.458 55.300 -0.159 0.000 1.097 154 M CB -0.320 32.163 32.600 -0.195 0.000 1.382 154 M HN 0.068 nan 8.290 nan 0.000 0.413 155 Y N 1.512 121.814 120.300 0.003 0.000 2.955 155 Y HA 0.141 4.541 4.550 -0.251 0.000 0.386 155 Y C 0.963 176.836 175.900 -0.045 0.000 1.069 155 Y CA -0.416 57.724 58.100 0.068 0.000 1.764 155 Y CB -0.892 37.714 38.460 0.243 0.000 1.646 155 Y HN 0.121 nan 8.280 nan 0.000 0.486 156 T N -4.202 110.359 114.554 0.013 0.000 2.950 156 T HA 0.249 4.447 4.350 -0.254 0.000 0.288 156 T C 1.079 175.760 174.700 -0.030 0.000 1.035 156 T CA -1.123 60.954 62.100 -0.039 0.000 1.028 156 T CB 1.654 70.488 68.868 -0.056 0.000 1.109 156 T HN 0.400 nan 8.240 nan 0.000 0.514 157 K N -0.181 120.189 120.400 -0.050 0.000 2.360 157 K HA -0.073 4.094 4.320 -0.254 0.000 0.201 157 K C 1.264 177.912 176.600 0.080 0.000 1.046 157 K CA 1.534 57.822 56.287 0.002 0.000 0.945 157 K CB -0.488 32.020 32.500 0.013 0.000 0.750 157 K HN 0.739 nan 8.250 nan 0.000 0.464 158 T N -2.997 111.579 114.554 0.036 0.000 3.275 158 T HA 0.289 4.486 4.350 -0.254 0.000 0.298 158 T C 0.645 175.353 174.700 0.013 0.000 0.988 158 T CA -0.402 61.719 62.100 0.034 0.000 0.936 158 T CB 0.539 69.419 68.868 0.019 0.000 1.159 158 T HN 0.222 nan 8.240 nan 0.000 0.519 159 G N 1.195 109.998 108.800 0.005 0.000 2.634 159 G HA2 0.415 4.223 3.960 -0.254 0.000 0.255 159 G HA3 0.415 4.223 3.960 -0.254 0.000 0.255 159 G C 1.325 176.223 174.900 -0.004 0.000 1.205 159 G CA -0.114 44.976 45.100 -0.017 0.000 0.884 159 G HN 0.600 nan 8.290 nan 0.000 0.549 160 V N -0.979 118.920 119.914 -0.024 0.000 2.324 160 V HA -0.209 3.759 4.120 -0.254 0.000 0.250 160 V C 1.997 178.094 176.094 0.005 0.000 1.060 160 V CA 2.116 64.410 62.300 -0.009 0.000 1.042 160 V CB -0.593 31.221 31.823 -0.015 0.000 0.650 160 V HN 0.514 nan 8.190 nan 0.000 0.450 161 N N 1.064 119.739 118.700 -0.042 0.000 2.422 161 N HA 0.300 4.888 4.740 -0.254 0.000 0.181 161 N C 1.096 176.716 175.510 0.183 0.000 1.080 161 N CA 1.045 54.106 53.050 0.017 0.000 0.893 161 N CB 0.413 38.680 38.487 -0.366 0.000 0.973 161 N HN 0.936 nan 8.380 nan 0.000 0.456 162 G N 0.861 109.758 108.800 0.161 0.000 2.828 162 G HA2 -0.259 3.549 3.960 -0.254 0.000 0.463 162 G HA3 -0.259 3.549 3.960 -0.254 0.000 0.463 162 G C -0.815 174.174 174.900 0.148 0.000 1.394 162 G CA -0.453 44.815 45.100 0.280 0.000 0.862 162 G HN 0.282 nan 8.290 nan 0.000 0.540 163 D N -0.117 120.071 120.400 -0.353 0.000 2.425 163 D HA 0.453 4.940 4.640 -0.254 0.000 0.247 163 D C 1.874 178.084 176.300 -0.150 0.000 1.147 163 D CA 0.849 54.558 54.000 -0.485 0.000 0.879 163 D CB 0.964 41.106 40.800 -1.096 0.000 1.179 163 D HN 0.468 nan 8.370 nan 0.000 0.456 164 S N 3.216 118.963 115.700 0.079 0.000 2.408 164 S HA -0.314 4.004 4.470 -0.254 0.000 0.241 164 S C 1.740 176.003 174.600 -0.561 0.000 1.080 164 S CA 1.570 59.669 58.200 -0.169 0.000 1.109 164 S CB -0.148 63.010 63.200 -0.069 0.000 0.966 164 S HN 0.580 nan 8.310 nan 0.000 0.449 165 R N -0.716 119.548 120.500 -0.393 0.000 2.189 165 R HA -0.058 4.129 4.340 -0.254 0.000 0.223 165 R C 1.930 178.269 176.300 0.064 0.000 1.092 165 R CA 1.093 57.037 56.100 -0.260 0.000 0.989 165 R CB -0.362 29.657 30.300 -0.469 0.000 0.876 165 R HN 0.454 nan 8.270 nan 0.000 0.457 166 Y N 0.552 120.908 120.300 0.093 0.000 2.181 166 Y HA -0.195 4.203 4.550 -0.253 0.000 0.288 166 Y C 2.048 178.192 175.900 0.407 0.000 1.146 166 Y CA 0.576 58.896 58.100 0.366 0.000 1.164 166 Y CB -0.857 37.817 38.460 0.357 0.000 0.982 166 Y HN 0.108 nan 8.280 nan 0.000 0.515 167 F N -1.592 118.700 119.950 0.569 0.000 2.615 167 F HA 0.129 4.502 4.527 -0.256 0.000 0.297 167 F C 1.455 177.514 175.800 0.431 0.000 1.124 167 F CA 0.383 58.677 58.000 0.490 0.000 1.451 167 F CB -1.399 37.927 39.000 0.543 0.000 1.103 167 F HN -0.099 nan 8.300 nan 0.000 0.569 168 L N -0.267 121.023 121.223 0.111 0.000 2.291 168 L HA -0.139 4.049 4.340 -0.254 0.000 0.214 168 L C 2.551 179.661 176.870 0.399 0.000 1.120 168 L CA 0.687 55.696 54.840 0.281 0.000 0.799 168 L CB -0.786 41.404 42.059 0.219 0.000 0.925 168 L HN 0.533 nan 8.230 nan 0.000 0.446 169 W N 2.906 124.316 121.300 0.183 0.000 2.317 169 W HA -0.184 4.323 4.660 -0.255 0.000 0.318 169 W C -0.811 175.752 176.519 0.073 0.000 1.227 169 W CA 1.716 59.012 57.345 -0.083 0.000 1.269 169 W CB -1.391 28.092 29.460 0.038 0.000 1.155 169 W HN 0.105 nan 8.180 nan 0.000 0.484 170 P HA -0.171 nan 4.420 nan 0.000 0.218 170 P C 1.855 179.129 177.300 -0.044 0.000 1.149 170 P CA 1.961 65.070 63.100 0.015 0.000 0.817 170 P CB -0.299 31.489 31.700 0.147 0.000 0.785 171 L N -1.280 119.968 121.223 0.041 0.000 2.071 171 L HA -0.094 4.094 4.340 -0.254 0.000 0.201 171 L C 2.604 179.450 176.870 -0.041 0.000 1.076 171 L CA 1.340 56.165 54.840 -0.025 0.000 0.755 171 L CB -0.970 41.118 42.059 0.048 0.000 0.915 171 L HN -0.082 nan 8.230 nan 0.000 0.445 172 Q N -1.012 118.815 119.800 0.045 0.000 2.046 172 Q HA -0.242 3.946 4.340 -0.254 0.000 0.200 172 Q C 2.010 178.047 176.000 0.061 0.000 0.975 172 Q CA 1.966 57.814 55.803 0.074 0.000 0.836 172 Q CB -0.052 28.810 28.738 0.206 0.000 0.896 172 Q HN 0.515 nan 8.270 nan 0.000 0.428 173 H N -1.048 117.895 119.070 -0.212 0.000 2.406 173 H HA 0.130 4.533 4.556 -0.255 0.000 0.304 173 H C 1.930 177.094 175.328 -0.275 0.000 1.042 173 H CA 1.132 56.992 56.048 -0.314 0.000 1.360 173 H CB -0.021 29.109 29.762 -1.053 0.000 1.448 173 H HN 0.208 nan 8.280 nan 0.000 0.553 174 G N -1.225 107.349 108.800 -0.377 0.000 2.484 174 G HA2 -0.116 3.692 3.960 -0.254 0.000 0.218 174 G HA3 -0.116 3.692 3.960 -0.254 0.000 0.218 174 G C 1.142 175.842 174.900 -0.333 0.000 1.130 174 G CA 1.210 46.096 45.100 -0.358 0.000 0.784 174 G HN 0.448 nan 8.290 nan 0.000 0.543 175 T N 0.261 114.701 114.554 -0.192 0.000 3.234 175 T HA 0.193 4.390 4.350 -0.254 0.000 0.235 175 T C 2.348 177.083 174.700 0.058 0.000 0.971 175 T CA 0.022 62.056 62.100 -0.111 0.000 1.292 175 T CB -0.221 68.578 68.868 -0.114 0.000 0.994 175 T HN 0.042 nan 8.240 nan 0.000 0.412 176 L N 0.615 121.877 121.223 0.064 0.000 1.988 176 L HA -0.076 4.111 4.340 -0.254 0.000 0.207 176 L C 2.628 179.726 176.870 0.380 0.000 1.071 176 L CA 1.814 56.789 54.840 0.224 0.000 0.744 176 L CB -0.763 41.297 42.059 0.002 0.000 0.893 176 L HN 0.465 nan 8.230 nan 0.000 0.433 177 H N -0.666 118.473 119.070 0.116 0.000 2.353 177 H HA -0.287 4.117 4.556 -0.254 0.000 0.298 177 H C 2.244 177.612 175.328 0.067 0.000 1.103 177 H CA 1.787 57.901 56.048 0.109 0.000 1.293 177 H CB 0.044 29.833 29.762 0.045 0.000 1.372 177 H HN 0.269 nan 8.280 nan 0.000 0.501 178 F N 0.612 120.418 119.950 -0.239 0.000 2.216 178 F HA -0.196 4.179 4.527 -0.254 0.000 0.300 178 F C 2.112 177.741 175.800 -0.285 0.000 1.085 178 F CA 1.237 58.807 58.000 -0.716 0.000 1.326 178 F CB -0.352 38.121 39.000 -0.877 0.000 1.027 178 F HN 0.226 nan 8.300 nan 0.000 0.497 179 C N 0.619 119.991 119.300 0.120 0.000 2.576 179 C HA 0.379 4.687 4.460 -0.254 0.000 0.267 179 C C 1.996 176.950 174.990 -0.060 0.000 1.364 179 C CA 0.774 59.846 59.018 0.090 0.000 1.723 179 C CB -1.158 26.723 27.740 0.235 0.000 1.778 179 C HN 0.885 nan 8.230 nan 0.000 0.572 180 G N -0.279 108.534 108.800 0.022 0.000 2.195 180 G HA2 -0.221 3.587 3.960 -0.254 0.000 0.224 180 G HA3 -0.221 3.587 3.960 -0.254 0.000 0.224 180 G C 0.043 174.943 174.900 -0.001 0.000 0.990 180 G CA -0.475 44.620 45.100 -0.009 0.000 0.639 180 G HN 0.386 nan 8.290 nan 0.000 0.514 181 F N 2.333 122.332 119.950 0.082 0.000 2.602 181 F HA 0.341 4.720 4.527 -0.248 0.000 0.367 181 F C 1.462 177.269 175.800 0.013 0.000 1.126 181 F CA 0.431 58.472 58.000 0.068 0.000 1.321 181 F CB 0.590 39.652 39.000 0.104 0.000 1.094 181 F HN -0.042 nan 8.300 nan 0.000 0.594 182 K N 2.546 123.074 120.400 0.213 0.000 2.234 182 K HA 0.451 4.619 4.320 -0.254 0.000 0.282 182 K C -0.979 175.672 176.600 0.085 0.000 1.039 182 K CA -0.647 55.688 56.287 0.080 0.000 0.928 182 K CB 1.435 33.965 32.500 0.051 0.000 1.039 182 K HN 0.267 nan 8.250 nan 0.000 0.470 183 V N 5.103 125.004 119.914 -0.023 0.000 2.350 183 V HA 0.212 4.180 4.120 -0.254 0.000 0.276 183 V C 0.351 176.379 176.094 -0.110 0.000 1.028 183 V CA -0.824 61.441 62.300 -0.059 0.000 0.860 183 V CB 0.779 32.541 31.823 -0.102 0.000 0.990 183 V HN 0.604 nan 8.190 nan 0.000 0.453 184 L N 3.670 124.851 121.223 -0.070 0.000 2.436 184 L HA 0.492 4.679 4.340 -0.254 0.000 0.265 184 L C 1.123 177.938 176.870 -0.091 0.000 1.168 184 L CA -0.286 54.509 54.840 -0.075 0.000 0.815 184 L CB 0.609 42.639 42.059 -0.049 0.000 1.109 184 L HN 0.763 nan 8.230 nan 0.000 0.462 185 A N 3.816 126.594 122.820 -0.070 0.000 2.565 185 A HA 0.235 4.402 4.320 -0.254 0.000 0.237 185 A C -2.112 175.477 177.584 0.008 0.000 1.053 185 A CA -0.733 51.291 52.037 -0.021 0.000 0.755 185 A CB -0.792 18.243 19.000 0.059 0.000 0.980 185 A HN 0.444 nan 8.150 nan 0.000 0.506 186 P HA 0.217 nan 4.420 nan 0.000 0.274 186 P C -0.738 176.527 177.300 -0.058 0.000 1.231 186 P CA -0.209 62.879 63.100 -0.021 0.000 0.790 186 P CB 0.606 32.303 31.700 -0.005 0.000 0.951 187 Q N 1.850 121.550 119.800 -0.167 0.000 2.331 187 Q HA 0.451 4.639 4.340 -0.254 0.000 0.257 187 Q C -1.041 174.748 176.000 -0.352 0.000 0.957 187 Q CA -0.020 55.633 55.803 -0.250 0.000 0.923 187 Q CB -0.044 28.385 28.738 -0.515 0.000 1.212 187 Q HN 0.338 nan 8.270 nan 0.000 0.443 188 I N 2.966 123.342 120.570 -0.324 0.000 2.382 188 I HA 0.308 4.326 4.170 -0.254 0.000 0.285 188 I C -0.528 175.252 176.117 -0.561 0.000 1.007 188 I CA -0.672 60.300 61.300 -0.547 0.000 1.142 188 I CB 1.925 39.461 38.000 -0.774 0.000 1.289 188 I HN 0.483 nan 8.210 nan 0.000 0.453 189 S N 6.511 121.941 115.700 -0.450 0.000 2.466 189 S HA 0.435 4.753 4.470 -0.254 0.000 0.313 189 S C -0.290 174.170 174.600 -0.235 0.000 1.078 189 S CA -0.496 57.582 58.200 -0.204 0.000 1.115 189 S CB -0.194 63.047 63.200 0.069 0.000 1.006 189 S HN 0.251 nan 8.310 nan 0.000 0.487 190 F N 2.122 122.035 119.950 -0.061 0.000 2.504 190 F HA 0.357 4.738 4.527 -0.243 0.000 0.369 190 F C 1.241 176.981 175.800 -0.101 0.000 1.082 190 F CA -0.240 57.725 58.000 -0.059 0.000 1.216 190 F CB 0.200 39.197 39.000 -0.005 0.000 1.108 190 F HN 0.749 nan 8.300 nan 0.000 0.554 191 A N 4.225 127.088 122.820 0.071 0.000 2.466 191 A HA -0.192 3.976 4.320 -0.254 0.000 0.295 191 A C -1.514 175.980 177.584 -0.150 0.000 1.465 191 A CA 0.342 52.367 52.037 -0.019 0.000 0.744 191 A CB -1.592 17.431 19.000 0.039 0.000 1.098 191 A HN 0.603 nan 8.150 nan 0.000 0.402 192 P HA -0.129 nan 4.420 nan 0.000 0.225 192 P C 0.986 178.095 177.300 -0.319 0.000 1.148 192 P CA 1.372 64.145 63.100 -0.544 0.000 0.779 192 P CB 0.118 31.100 31.700 -1.196 0.000 0.780 193 E N 0.178 120.261 120.200 -0.195 0.000 2.274 193 E HA -0.045 4.152 4.350 -0.254 0.000 0.194 193 E C 1.790 178.335 176.600 -0.090 0.000 0.996 193 E CA 0.645 56.974 56.400 -0.120 0.000 0.840 193 E CB -0.263 29.391 29.700 -0.075 0.000 0.772 193 E HN 0.427 nan 8.360 nan 0.000 0.491 194 I N -3.516 117.002 120.570 -0.088 0.000 3.941 194 I HA 0.386 4.404 4.170 -0.254 0.000 0.335 194 I C 1.439 177.519 176.117 -0.061 0.000 1.402 194 I CA -0.081 61.183 61.300 -0.061 0.000 1.112 194 I CB 0.549 38.523 38.000 -0.043 0.000 1.043 194 I HN -0.130 nan 8.210 nan 0.000 0.395 195 A N 1.270 124.039 122.820 -0.085 0.000 2.195 195 A HA 0.286 4.454 4.320 -0.254 0.000 0.210 195 A C 1.004 178.563 177.584 -0.041 0.000 1.165 195 A CA 0.590 52.586 52.037 -0.069 0.000 0.806 195 A CB -0.359 18.580 19.000 -0.103 0.000 0.847 195 A HN 0.826 nan 8.150 nan 0.000 0.482 196 S N -1.447 114.232 115.700 -0.035 0.000 3.215 196 S HA -0.108 4.210 4.470 -0.254 0.000 0.857 196 S C 0.197 174.788 174.600 -0.014 0.000 1.076 196 S CA 0.994 59.183 58.200 -0.017 0.000 1.173 196 S CB -0.830 62.366 63.200 -0.007 0.000 0.827 196 S HN 1.545 nan 8.310 nan 0.000 0.258 197 E N 1.189 121.390 120.200 0.002 0.000 3.242 197 E HA -0.293 3.904 4.350 -0.254 0.000 0.415 197 E C 0.308 176.925 176.600 0.030 0.000 1.511 197 E CA 2.484 58.895 56.400 0.018 0.000 1.206 197 E CB -1.607 28.099 29.700 0.010 0.000 1.484 197 E HN 1.079 nan 8.360 nan 0.000 0.468 198 E N 0.974 121.188 120.200 0.023 0.000 2.585 198 E HA 0.227 4.425 4.350 -0.254 0.000 0.256 198 E C 1.097 177.714 176.600 0.029 0.000 1.383 198 E CA 0.347 56.764 56.400 0.028 0.000 1.029 198 E CB 0.080 29.792 29.700 0.020 0.000 1.044 198 E HN 0.480 nan 8.360 nan 0.000 0.595 199 E N -0.890 119.331 120.200 0.034 0.000 4.540 199 E HA -0.377 3.821 4.350 -0.254 0.000 0.175 199 E C 1.717 178.349 176.600 0.053 0.000 1.236 199 E CA 1.978 58.397 56.400 0.032 0.000 2.396 199 E CB -0.733 28.971 29.700 0.006 0.000 1.797 199 E HN 0.431 nan 8.360 nan 0.000 0.437 200 R N 0.624 121.155 120.500 0.052 0.000 2.052 200 R HA -0.001 4.187 4.340 -0.254 0.000 0.226 200 R C 2.174 178.621 176.300 0.245 0.000 1.145 200 R CA 1.132 57.311 56.100 0.133 0.000 0.952 200 R CB -0.178 30.166 30.300 0.072 0.000 0.847 200 R HN 0.046 nan 8.270 nan 0.000 0.431 201 K N 0.142 120.630 120.400 0.147 0.000 2.077 201 K HA -0.177 3.990 4.320 -0.254 0.000 0.213 201 K C 2.081 178.743 176.600 0.102 0.000 1.051 201 K CA 1.885 58.236 56.287 0.106 0.000 0.929 201 K CB -0.925 31.613 32.500 0.064 0.000 0.715 201 K HN 0.377 nan 8.250 nan 0.000 0.451 202 G N 0.859 109.716 108.800 0.095 0.000 2.422 202 G HA2 -0.239 3.568 3.960 -0.254 0.000 0.218 202 G HA3 -0.239 3.568 3.960 -0.254 0.000 0.218 202 G C 1.643 176.613 174.900 0.116 0.000 1.146 202 G CA 0.866 46.018 45.100 0.086 0.000 0.769 202 G HN 0.210 nan 8.290 nan 0.000 0.547 203 M N -0.056 119.645 119.600 0.168 0.000 2.175 203 M HA -0.022 4.305 4.480 -0.254 0.000 0.264 203 M C 2.662 179.078 176.300 0.193 0.000 1.063 203 M CA 0.764 56.193 55.300 0.215 0.000 1.119 203 M CB -0.152 32.651 32.600 0.339 0.000 1.377 203 M HN 0.114 nan 8.290 nan 0.000 0.415 204 V N 0.312 120.320 119.914 0.158 0.000 2.358 204 V HA -0.228 3.740 4.120 -0.254 0.000 0.246 204 V C 2.603 178.747 176.094 0.085 0.000 1.047 204 V CA 1.971 64.295 62.300 0.040 0.000 1.035 204 V CB -1.126 30.677 31.823 -0.035 0.000 0.658 204 V HN 0.506 nan 8.190 nan 0.000 0.452 205 A N -0.052 122.813 122.820 0.075 0.000 1.933 205 A HA -0.106 4.062 4.320 -0.254 0.000 0.218 205 A C 2.381 180.004 177.584 0.065 0.000 1.175 205 A CA 2.043 54.111 52.037 0.051 0.000 0.628 205 A CB -0.657 18.368 19.000 0.042 0.000 0.814 205 A HN 0.568 nan 8.150 nan 0.000 0.444 206 A N -1.457 121.425 122.820 0.103 0.000 1.929 206 A HA -0.121 4.047 4.320 -0.254 0.000 0.216 206 A C 2.089 179.773 177.584 0.167 0.000 1.176 206 A CA 1.109 53.213 52.037 0.111 0.000 0.628 206 A CB -0.850 18.220 19.000 0.115 0.000 0.816 206 A HN 0.864 nan 8.150 nan 0.000 0.444 207 W N 0.479 121.753 121.300 -0.043 0.000 2.355 207 W HA -0.178 4.327 4.660 -0.259 0.000 0.309 207 W C 2.409 178.883 176.519 -0.075 0.000 1.206 207 W CA 1.530 58.833 57.345 -0.071 0.000 1.284 207 W CB -0.157 29.242 29.460 -0.101 0.000 1.145 207 W HN 0.390 nan 8.180 nan 0.000 0.502 208 S N 0.652 116.288 115.700 -0.107 0.000 2.359 208 S HA -0.306 4.012 4.470 -0.254 0.000 0.224 208 S C 1.756 176.238 174.600 -0.196 0.000 1.035 208 S CA 2.071 60.126 58.200 -0.242 0.000 1.018 208 S CB -0.514 62.617 63.200 -0.116 0.000 0.876 208 S HN 0.447 nan 8.310 nan 0.000 0.448 209 Q N 0.221 119.968 119.800 -0.088 0.000 2.061 209 Q HA -0.169 4.019 4.340 -0.254 0.000 0.204 209 Q C 2.447 178.395 176.000 -0.087 0.000 0.984 209 Q CA 1.808 57.572 55.803 -0.065 0.000 0.846 209 Q CB -0.250 28.479 28.738 -0.015 0.000 0.902 209 Q HN 0.528 nan 8.270 nan 0.000 0.421 210 R N 0.639 121.093 120.500 -0.076 0.000 2.081 210 R HA -0.142 4.046 4.340 -0.254 0.000 0.235 210 R C 2.056 178.223 176.300 -0.222 0.000 1.131 210 R CA 1.098 57.146 56.100 -0.087 0.000 0.960 210 R CB -0.231 30.085 30.300 0.026 0.000 0.856 210 R HN 0.250 nan 8.270 nan 0.000 0.436 211 L N 0.896 121.875 121.223 -0.407 0.000 2.191 211 L HA -0.187 4.001 4.340 -0.254 0.000 0.212 211 L C 2.508 179.207 176.870 -0.286 0.000 1.103 211 L CA 1.241 55.785 54.840 -0.494 0.000 0.769 211 L CB -0.385 41.263 42.059 -0.685 0.000 0.908 211 L HN 0.365 nan 8.230 nan 0.000 0.438 212 Q N -0.452 119.234 119.800 -0.191 0.000 2.152 212 Q HA -0.208 3.980 4.340 -0.254 0.000 0.206 212 Q C 1.379 177.353 176.000 -0.044 0.000 0.985 212 Q CA 2.021 57.770 55.803 -0.089 0.000 0.863 212 Q CB -0.272 28.428 28.738 -0.063 0.000 0.904 212 Q HN 0.603 nan 8.270 nan 0.000 0.422 213 T N -2.784 111.726 114.554 -0.073 0.000 3.252 213 T HA 0.215 4.413 4.350 -0.254 0.000 0.286 213 T C 1.100 175.749 174.700 -0.085 0.000 1.013 213 T CA -0.397 61.684 62.100 -0.031 0.000 0.914 213 T CB 0.141 69.001 68.868 -0.012 0.000 1.131 213 T HN -0.002 nan 8.240 nan 0.000 0.529 214 I N 0.947 121.375 120.570 -0.237 0.000 2.264 214 I HA 0.051 4.069 4.170 -0.254 0.000 0.248 214 I C 1.401 177.291 176.117 -0.378 0.000 1.111 214 I CA 0.860 61.922 61.300 -0.396 0.000 1.382 214 I CB -0.356 37.239 38.000 -0.675 0.000 1.060 214 I HN 0.462 nan 8.210 nan 0.000 0.418 215 W N 0.448 121.728 121.300 -0.032 0.000 2.611 215 W HA -0.058 4.452 4.660 -0.249 0.000 0.251 215 W C 2.027 178.540 176.519 -0.011 0.000 1.265 215 W CA 0.094 57.428 57.345 -0.018 0.000 1.295 215 W CB -0.302 29.145 29.460 -0.022 0.000 1.129 215 W HN -0.071 nan 8.180 nan 0.000 0.630 216 K N 0.628 121.104 120.400 0.128 0.000 2.356 216 K HA 0.079 4.247 4.320 -0.254 0.000 0.195 216 K C 0.310 176.937 176.600 0.045 0.000 1.037 216 K CA 0.402 56.739 56.287 0.084 0.000 1.014 216 K CB -0.154 32.382 32.500 0.059 0.000 0.815 216 K HN 0.286 nan 8.250 nan 0.000 0.507 217 E N 1.736 121.943 120.200 0.012 0.000 2.415 217 E HA -0.018 4.180 4.350 -0.254 0.000 0.262 217 E C -0.531 176.075 176.600 0.010 0.000 1.038 217 E CA 0.408 56.807 56.400 -0.002 0.000 0.921 217 E CB 0.504 30.181 29.700 -0.038 0.000 0.950 217 E HN 0.081 nan 8.360 nan 0.000 0.438 218 E N 2.927 123.132 120.200 0.007 0.000 2.249 218 E HA 0.194 4.391 4.350 -0.254 0.000 0.280 218 E C -2.156 174.432 176.600 -0.020 0.000 1.016 218 E CA -2.010 54.393 56.400 0.005 0.000 0.830 218 E CB 0.836 30.543 29.700 0.011 0.000 1.081 218 E HN 0.253 nan 8.360 nan 0.000 0.395 219 P HA -0.041 nan 4.420 nan 0.000 0.268 219 P C -0.131 177.098 177.300 -0.119 0.000 1.208 219 P CA 0.094 63.151 63.100 -0.072 0.000 0.777 219 P CB 0.272 31.935 31.700 -0.060 0.000 0.875 220 I N -0.552 119.880 120.570 -0.231 0.000 2.823 220 I HA 0.376 4.394 4.170 -0.254 0.000 0.290 220 I C -2.079 173.843 176.117 -0.325 0.000 1.091 220 I CA -2.408 58.664 61.300 -0.378 0.000 1.365 220 I CB -0.224 37.248 38.000 -0.880 0.000 1.427 220 I HN 0.137 nan 8.210 nan 0.000 0.583 221 P HA 0.103 nan 4.420 nan 0.000 0.286 221 P C -0.708 176.511 177.300 -0.136 0.000 1.321 221 P CA -0.338 62.702 63.100 -0.101 0.000 0.790 221 P CB 0.880 32.619 31.700 0.065 0.000 0.897 222 C N 5.501 124.760 119.300 -0.068 0.000 2.298 222 C HA 0.396 4.704 4.460 -0.254 0.000 0.451 222 C C 0.589 175.854 174.990 0.458 0.000 1.028 222 C CA 0.156 59.234 59.018 0.100 0.000 1.324 222 C CB -2.202 25.558 27.740 0.032 0.000 1.534 222 C HN 0.702 nan 8.230 nan 0.000 0.528 223 T N 0.261 115.103 114.554 0.480 0.000 2.916 223 T HA 0.630 4.828 4.350 -0.254 0.000 0.292 223 T C 1.091 176.136 174.700 0.576 0.000 1.064 223 T CA -0.024 62.362 62.100 0.477 0.000 1.011 223 T CB 1.590 70.675 68.868 0.362 0.000 1.152 223 T HN 0.458 nan 8.240 nan 0.000 0.510 224 A N 0.064 123.116 122.820 0.388 0.000 1.948 224 A HA -0.188 3.980 4.320 -0.254 0.000 0.220 224 A C 2.116 179.834 177.584 0.223 0.000 1.177 224 A CA 2.155 54.264 52.037 0.120 0.000 0.636 224 A CB -1.604 17.423 19.000 0.045 0.000 0.815 224 A HN 1.085 nan 8.150 nan 0.000 0.449 225 H N -2.849 116.328 119.070 0.179 0.000 2.290 225 H HA -0.245 4.159 4.556 -0.253 0.000 0.298 225 H C 2.084 177.491 175.328 0.131 0.000 1.087 225 H CA 1.928 58.062 56.048 0.145 0.000 1.291 225 H CB -0.288 29.554 29.762 0.133 0.000 1.369 225 H HN 0.712 nan 8.280 nan 0.000 0.492 226 W N 1.462 122.679 121.300 -0.137 0.000 2.318 226 W HA -0.253 4.253 4.660 -0.258 0.000 0.313 226 W C 2.371 178.687 176.519 -0.338 0.000 1.221 226 W CA 2.435 59.613 57.345 -0.278 0.000 1.266 226 W CB -0.378 28.952 29.460 -0.216 0.000 1.150 226 W HN 0.398 nan 8.180 nan 0.000 0.496 227 H N -2.429 116.629 119.070 -0.018 0.000 2.395 227 H HA -0.023 4.380 4.556 -0.255 0.000 0.299 227 H C 1.350 176.372 175.328 -0.510 0.000 1.070 227 H CA 2.308 58.093 56.048 -0.439 0.000 1.356 227 H CB -0.469 28.794 29.762 -0.832 0.000 1.401 227 H HN 0.150 nan 8.280 nan 0.000 0.524 228 F N -1.534 118.501 119.950 0.142 0.000 2.699 228 F HA 0.335 4.710 4.527 -0.253 0.000 0.295 228 F C 1.861 177.715 175.800 0.090 0.000 1.052 228 F CA 0.192 58.274 58.000 0.136 0.000 1.239 228 F CB -0.393 38.579 39.000 -0.047 0.000 1.018 228 F HN 0.094 nan 8.300 nan 0.000 0.627 229 G N -0.143 108.797 108.800 0.234 0.000 2.485 229 G HA2 0.425 4.233 3.960 -0.254 0.000 0.260 229 G HA3 0.425 4.233 3.960 -0.254 0.000 0.260 229 G C -0.798 174.185 174.900 0.139 0.000 1.459 229 G CA 0.236 45.515 45.100 0.299 0.000 1.060 229 G HN 0.198 nan 8.290 nan 0.000 0.546 230 Q N 0.000 119.969 119.800 0.281 0.000 2.315 230 Q HA 0.000 4.188 4.340 -0.254 0.000 0.214 230 Q CA 0.000 55.904 55.803 0.168 0.000 1.022 230 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481