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 2qx8_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 0.000 177.407 177.584 -0.296 0.000 1.274 1 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 2 G N -0.086 108.590 108.800 -0.207 0.000 2.179 2 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 2 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 2 G C -0.037 174.704 174.900 -0.265 0.000 1.010 2 G CA 1.046 46.029 45.100 -0.195 0.000 0.736 2 G HN 0.824 nan 8.290 nan 0.000 0.513 3 K N -0.303 119.908 120.400 -0.316 0.000 2.469 3 K HA 0.528 4.848 4.320 0.000 0.000 0.254 3 K C -0.247 176.273 176.600 -0.133 0.000 0.939 3 K CA -0.727 55.342 56.287 -0.364 0.000 0.812 3 K CB 1.985 33.913 32.500 -0.953 0.000 1.301 3 K HN 0.213 nan 8.250 nan 0.000 0.433 4 K N 1.261 121.646 120.400 -0.026 0.000 2.244 4 K HA 0.559 4.879 4.320 0.000 0.000 0.260 4 K C -0.703 175.989 176.600 0.152 0.000 0.951 4 K CA -0.864 55.459 56.287 0.058 0.000 0.826 4 K CB 1.978 34.511 32.500 0.054 0.000 1.108 4 K HN 0.189 nan 8.250 nan 0.000 0.433 5 V N 3.799 123.800 119.914 0.144 0.000 2.604 5 V HA 0.372 4.492 4.120 0.000 0.000 0.305 5 V C -1.020 175.116 176.094 0.070 0.000 1.043 5 V CA -1.042 61.344 62.300 0.144 0.000 0.888 5 V CB 1.714 33.627 31.823 0.150 0.000 0.995 5 V HN 0.557 nan 8.190 nan 0.000 0.429 6 L N 6.205 127.451 121.223 0.039 0.000 2.313 6 L HA 0.683 5.023 4.340 0.000 0.000 0.283 6 L C -0.716 176.085 176.870 -0.115 0.000 1.013 6 L CA 0.102 54.936 54.840 -0.011 0.000 0.816 6 L CB 1.271 43.346 42.059 0.026 0.000 1.236 6 L HN 0.565 nan 8.230 nan 0.000 0.419 7 I N 5.966 126.468 120.570 -0.114 0.000 2.330 7 I HA 0.348 4.518 4.170 0.000 0.000 0.289 7 I C -0.692 175.299 176.117 -0.210 0.000 1.001 7 I CA -0.826 60.380 61.300 -0.157 0.000 1.193 7 I CB 1.698 39.657 38.000 -0.068 0.000 1.345 7 I HN 0.279 nan 8.210 nan 0.000 0.461 8 V N 7.340 127.010 119.914 -0.407 0.000 2.333 8 V HA 0.209 4.329 4.120 0.000 0.000 0.274 8 V C -0.707 175.279 176.094 -0.180 0.000 1.028 8 V CA -0.606 61.408 62.300 -0.477 0.000 0.851 8 V CB 0.847 32.054 31.823 -1.025 0.000 1.000 8 V HN 0.478 nan 8.190 nan 0.000 0.456 9 Y N 4.481 124.661 120.300 -0.199 0.000 2.364 9 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 9 Y C 0.032 175.925 175.900 -0.011 0.000 0.975 9 Y CA -1.180 56.887 58.100 -0.055 0.000 1.089 9 Y CB 1.808 40.256 38.460 -0.020 0.000 1.192 9 Y HN 0.591 nan 8.280 nan 0.000 0.454 10 A N 6.599 129.175 122.820 -0.406 0.000 2.978 10 A HA 0.417 4.737 4.320 0.000 0.000 0.341 10 A C -1.566 175.927 177.584 -0.152 0.000 1.105 10 A CA -0.325 51.530 52.037 -0.303 0.000 0.819 10 A CB -0.234 18.634 19.000 -0.221 0.000 1.080 10 A HN 0.835 nan 8.150 nan 0.000 0.476 11 H N 0.530 119.315 119.070 -0.474 0.000 2.974 11 H HA 0.280 4.837 4.556 0.000 0.000 0.366 11 H C -0.001 175.167 175.328 -0.267 0.000 1.155 11 H CA -0.253 55.626 56.048 -0.283 0.000 1.186 11 H CB 1.956 31.577 29.762 -0.235 0.000 1.799 11 H HN 0.471 nan 8.280 nan 0.000 0.541 12 Q N 1.316 120.809 119.800 -0.512 0.000 2.297 12 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 12 Q C -0.051 175.972 176.000 0.038 0.000 0.962 12 Q CA 0.841 56.405 55.803 -0.398 0.000 0.879 12 Q CB 0.453 28.849 28.738 -0.570 0.000 0.947 12 Q HN 0.347 nan 8.270 nan 0.000 0.462 13 E N 0.044 120.444 120.200 0.333 0.000 2.155 13 E HA 0.198 4.548 4.350 0.000 0.000 0.264 13 E C -2.199 174.512 176.600 0.185 0.000 0.886 13 E CA -2.710 53.824 56.400 0.224 0.000 0.752 13 E CB 1.264 31.092 29.700 0.213 0.000 1.133 13 E HN -0.199 nan 8.360 nan 0.000 0.414 14 P HA -0.129 nan 4.420 nan 0.000 0.218 14 P C 0.081 177.404 177.300 0.038 0.000 1.148 14 P CA 1.304 64.468 63.100 0.105 0.000 0.822 14 P CB 0.261 32.007 31.700 0.077 0.000 0.784 15 K N -0.230 120.190 120.400 0.033 0.000 2.487 15 K HA 0.075 4.395 4.320 0.000 0.000 0.192 15 K C 0.993 177.591 176.600 -0.003 0.000 1.027 15 K CA 0.057 56.353 56.287 0.014 0.000 1.054 15 K CB -0.187 32.328 32.500 0.025 0.000 0.824 15 K HN 0.261 nan 8.250 nan 0.000 0.510 16 S N -0.275 115.393 115.700 -0.053 0.000 2.608 16 S HA 0.044 4.515 4.470 0.000 0.000 0.261 16 S C 0.917 175.478 174.600 -0.065 0.000 1.314 16 S CA -0.735 57.392 58.200 -0.121 0.000 0.992 16 S CB 0.404 63.278 63.200 -0.544 0.000 0.935 16 S HN 0.189 nan 8.310 nan 0.000 0.564 17 F N 1.611 121.465 119.950 -0.161 0.000 2.134 17 F HA -0.086 4.441 4.527 0.000 0.000 0.299 17 F C 2.258 177.984 175.800 -0.124 0.000 1.097 17 F CA 1.861 59.795 58.000 -0.110 0.000 1.264 17 F CB -0.695 38.253 39.000 -0.086 0.000 1.001 17 F HN 0.643 nan 8.300 nan 0.000 0.479 18 N N 0.350 118.983 118.700 -0.112 0.000 2.104 18 N HA -0.168 4.572 4.740 0.000 0.000 0.190 18 N C 2.101 177.596 175.510 -0.026 0.000 1.024 18 N CA 1.399 54.397 53.050 -0.088 0.000 0.853 18 N CB -0.826 37.679 38.487 0.031 0.000 1.008 18 N HN 0.470 nan 8.380 nan 0.000 0.424 19 G N 0.433 109.206 108.800 -0.045 0.000 2.440 19 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 19 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 19 G C 1.770 176.569 174.900 -0.168 0.000 1.154 19 G CA 0.888 45.950 45.100 -0.063 0.000 0.767 19 G HN 0.251 nan 8.290 nan 0.000 0.552 20 S N 0.459 116.046 115.700 -0.189 0.000 2.368 20 S HA -0.013 4.457 4.470 0.000 0.000 0.225 20 S C 2.305 176.777 174.600 -0.213 0.000 1.030 20 S CA 0.850 58.929 58.200 -0.202 0.000 0.999 20 S CB -0.253 62.808 63.200 -0.233 0.000 0.844 20 S HN 0.317 nan 8.310 nan 0.000 0.459 21 L N 1.365 122.397 121.223 -0.319 0.000 2.083 21 L HA -0.107 4.234 4.340 0.000 0.000 0.209 21 L C 2.726 179.622 176.870 0.043 0.000 1.083 21 L CA 1.125 55.858 54.840 -0.177 0.000 0.752 21 L CB -0.503 41.276 42.059 -0.467 0.000 0.899 21 L HN 0.248 nan 8.230 nan 0.000 0.433 22 K N 0.590 120.931 120.400 -0.098 0.000 2.057 22 K HA -0.165 4.155 4.320 0.000 0.000 0.206 22 K C 1.758 178.277 176.600 -0.135 0.000 1.050 22 K CA 1.426 57.625 56.287 -0.147 0.000 0.935 22 K CB -0.123 32.050 32.500 -0.544 0.000 0.715 22 K HN 0.298 nan 8.250 nan 0.000 0.439 23 N N 0.890 119.496 118.700 -0.158 0.000 2.166 23 N HA -0.124 4.616 4.740 0.000 0.000 0.186 23 N C 1.938 177.399 175.510 -0.081 0.000 1.019 23 N CA 1.000 53.977 53.050 -0.122 0.000 0.856 23 N CB -0.410 38.008 38.487 -0.114 0.000 0.993 23 N HN -0.019 nan 8.380 nan 0.000 0.426 24 V N 1.569 121.450 119.914 -0.054 0.000 2.343 24 V HA -0.208 3.912 4.120 0.000 0.000 0.247 24 V C 2.385 178.403 176.094 -0.127 0.000 1.051 24 V CA 1.832 64.094 62.300 -0.063 0.000 1.036 24 V CB -0.911 30.909 31.823 -0.005 0.000 0.654 24 V HN 0.301 nan 8.190 nan 0.000 0.451 25 A N -0.403 122.361 122.820 -0.094 0.000 1.877 25 A HA -0.152 4.169 4.320 0.000 0.000 0.216 25 A C 2.390 179.897 177.584 -0.128 0.000 1.186 25 A CA 2.012 53.940 52.037 -0.181 0.000 0.620 25 A CB -0.681 18.319 19.000 0.001 0.000 0.822 25 A HN 0.324 nan 8.150 nan 0.000 0.443 26 V N 0.697 120.559 119.914 -0.086 0.000 2.343 26 V HA -0.255 3.865 4.120 0.000 0.000 0.247 26 V C 2.217 178.270 176.094 -0.069 0.000 1.051 26 V CA 2.373 64.630 62.300 -0.071 0.000 1.036 26 V CB -0.839 30.940 31.823 -0.073 0.000 0.654 26 V HN 0.503 nan 8.190 nan 0.000 0.451 27 D N -0.353 120.001 120.400 -0.077 0.000 2.084 27 D HA -0.177 4.463 4.640 0.000 0.000 0.194 27 D C 2.209 178.466 176.300 -0.072 0.000 0.990 27 D CA 1.587 55.547 54.000 -0.066 0.000 0.826 27 D CB -0.215 40.545 40.800 -0.066 0.000 0.971 27 D HN 0.475 nan 8.370 nan 0.000 0.453 28 E N 0.615 120.751 120.200 -0.106 0.000 2.047 28 E HA -0.078 4.272 4.350 0.000 0.000 0.191 28 E C 2.198 178.751 176.600 -0.078 0.000 0.987 28 E CA 0.786 57.118 56.400 -0.113 0.000 0.799 28 E CB -0.432 29.153 29.700 -0.191 0.000 0.752 28 E HN 0.241 nan 8.360 nan 0.000 0.449 29 L N 0.002 121.177 121.223 -0.080 0.000 2.141 29 L HA -0.082 4.258 4.340 0.000 0.000 0.209 29 L C 2.628 179.505 176.870 0.011 0.000 1.094 29 L CA 1.222 56.059 54.840 -0.006 0.000 0.763 29 L CB -0.502 41.559 42.059 0.003 0.000 0.908 29 L HN 0.158 nan 8.230 nan 0.000 0.437 30 S N 0.003 115.694 115.700 -0.015 0.000 2.368 30 S HA -0.218 4.252 4.470 0.000 0.000 0.224 30 S C 2.220 176.813 174.600 -0.012 0.000 1.029 30 S CA 1.180 59.373 58.200 -0.012 0.000 0.988 30 S CB -0.166 63.021 63.200 -0.021 0.000 0.838 30 S HN 0.330 nan 8.310 nan 0.000 0.462 31 R N 0.414 120.903 120.500 -0.020 0.000 2.096 31 R HA -0.056 4.284 4.340 0.000 0.000 0.235 31 R C 2.255 178.549 176.300 -0.010 0.000 1.127 31 R CA 1.707 57.795 56.100 -0.019 0.000 0.968 31 R CB -0.303 29.980 30.300 -0.027 0.000 0.861 31 R HN 0.541 nan 8.270 nan 0.000 0.440 32 Q N -1.140 118.661 119.800 0.003 0.000 2.436 32 Q HA 0.006 4.347 4.340 0.000 0.000 0.209 32 Q C 0.828 176.827 176.000 -0.002 0.000 0.965 32 Q CA 0.806 56.620 55.803 0.017 0.000 0.910 32 Q CB 0.441 29.223 28.738 0.073 0.000 0.980 32 Q HN 0.712 nan 8.270 nan 0.000 0.491 33 G N -0.160 108.636 108.800 -0.007 0.000 2.159 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.227 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.227 33 G C 0.159 175.041 174.900 -0.030 0.000 0.986 33 G CA -0.177 44.909 45.100 -0.023 0.000 0.651 33 G HN 0.350 nan 8.290 nan 0.000 0.523 34 C N 1.125 120.421 119.300 -0.007 0.000 2.656 34 C HA 0.613 5.073 4.460 0.000 0.000 0.391 34 C C 1.281 176.274 174.990 0.006 0.000 1.300 34 C CA 0.264 59.282 59.018 -0.002 0.000 2.302 34 C CB 0.745 28.542 27.740 0.095 0.000 2.655 34 C HN 0.510 nan 8.230 nan 0.000 0.656 35 T N 2.356 116.912 114.554 0.004 0.000 2.749 35 T HA 0.451 4.802 4.350 0.000 0.000 0.295 35 T C -0.260 174.460 174.700 0.033 0.000 0.936 35 T CA -0.087 62.020 62.100 0.012 0.000 1.060 35 T CB 0.438 69.310 68.868 0.006 0.000 0.904 35 T HN 0.470 nan 8.240 nan 0.000 0.500 36 V N 3.977 123.906 119.914 0.025 0.000 2.540 36 V HA 0.612 4.732 4.120 0.000 0.000 0.302 36 V C 0.062 176.167 176.094 0.018 0.000 1.035 36 V CA -0.792 61.523 62.300 0.024 0.000 0.873 36 V CB 2.253 34.081 31.823 0.009 0.000 0.992 36 V HN 0.929 nan 8.190 nan 0.000 0.428 37 T N 3.399 117.965 114.554 0.020 0.000 2.893 37 T HA 0.668 5.018 4.350 0.000 0.000 0.293 37 T C -0.801 173.902 174.700 0.004 0.000 1.027 37 T CA -0.504 61.609 62.100 0.022 0.000 0.988 37 T CB 1.994 70.888 68.868 0.043 0.000 1.043 37 T HN 0.359 nan 8.240 nan 0.000 0.461 38 V N 2.337 122.254 119.914 0.005 0.000 2.487 38 V HA 0.470 4.590 4.120 0.000 0.000 0.298 38 V C -0.114 175.995 176.094 0.023 0.000 1.028 38 V CA -0.761 61.536 62.300 -0.006 0.000 0.860 38 V CB 2.017 33.824 31.823 -0.026 0.000 0.991 38 V HN 0.958 nan 8.190 nan 0.000 0.427 39 S N 3.212 118.913 115.700 0.002 0.000 2.434 39 S HA 0.206 4.676 4.470 0.000 0.000 0.318 39 S C -0.212 174.412 174.600 0.040 0.000 1.062 39 S CA -0.350 57.860 58.200 0.016 0.000 1.116 39 S CB 0.196 63.372 63.200 -0.040 0.000 0.977 39 S HN 0.813 nan 8.310 nan 0.000 0.480 40 D N 4.119 124.597 120.400 0.130 0.000 2.453 40 D HA 0.164 4.804 4.640 0.000 0.000 0.223 40 D C 1.146 177.532 176.300 0.143 0.000 1.183 40 D CA -0.310 53.843 54.000 0.254 0.000 0.933 40 D CB 0.239 41.210 40.800 0.285 0.000 1.038 40 D HN 0.405 nan 8.370 nan 0.000 0.513 41 L N 2.967 124.193 121.223 0.006 0.000 2.042 41 L HA -0.235 4.106 4.340 0.000 0.000 0.210 41 L C 1.666 178.543 176.870 0.011 0.000 1.076 41 L CA 1.067 55.875 54.840 -0.054 0.000 0.749 41 L CB -0.504 41.389 42.059 -0.276 0.000 0.893 41 L HN 0.443 nan 8.230 nan 0.000 0.432 42 Y N -0.106 120.219 120.300 0.041 0.000 2.242 42 Y HA -0.151 4.400 4.550 0.000 0.000 0.291 42 Y C 2.658 178.614 175.900 0.093 0.000 1.137 42 Y CA 1.022 59.158 58.100 0.060 0.000 1.181 42 Y CB -0.623 37.843 38.460 0.011 0.000 0.989 42 Y HN 0.110 nan 8.280 nan 0.000 0.527 43 A N -0.264 122.712 122.820 0.261 0.000 2.015 43 A HA -0.173 4.147 4.320 0.000 0.000 0.219 43 A C 2.042 179.726 177.584 0.167 0.000 1.163 43 A CA 1.582 53.737 52.037 0.196 0.000 0.646 43 A CB -0.725 18.386 19.000 0.184 0.000 0.806 43 A HN 0.476 nan 8.150 nan 0.000 0.448 44 M N -1.048 118.660 119.600 0.179 0.000 2.595 44 M HA 0.058 4.538 4.480 0.000 0.000 0.248 44 M C 0.651 177.055 176.300 0.174 0.000 1.119 44 M CA 0.363 55.773 55.300 0.183 0.000 1.079 44 M CB -0.273 32.473 32.600 0.244 0.000 1.472 44 M HN 0.599 nan 8.290 nan 0.000 0.501 45 N N 1.245 120.047 118.700 0.169 0.000 2.727 45 N HA -0.223 4.517 4.740 0.000 0.000 0.249 45 N C -0.643 174.939 175.510 0.119 0.000 1.048 45 N CA -0.302 52.830 53.050 0.136 0.000 0.714 45 N CB -0.654 37.889 38.487 0.093 0.000 0.959 45 N HN 0.259 nan 8.380 nan 0.000 0.544 46 F N 1.849 121.813 119.950 0.023 0.000 2.612 46 F HA 0.010 4.537 4.527 0.000 0.000 0.389 46 F C 0.906 176.718 175.800 0.020 0.000 1.055 46 F CA 0.186 58.206 58.000 0.033 0.000 1.232 46 F CB 0.489 39.516 39.000 0.045 0.000 1.044 46 F HN 0.188 nan 8.300 nan 0.000 0.560 47 E N 8.307 128.104 120.200 -0.672 0.000 2.265 47 E HA 0.173 4.523 4.350 0.000 0.000 0.272 47 E C -2.278 174.137 176.600 -0.308 0.000 1.067 47 E CA -1.689 54.464 56.400 -0.411 0.000 0.900 47 E CB 1.022 30.487 29.700 -0.392 0.000 1.017 47 E HN 0.317 nan 8.360 nan 0.000 0.431 48 P HA 0.108 nan 4.420 nan 0.000 0.245 48 P C -0.594 176.708 177.300 0.002 0.000 1.199 48 P CA 0.182 63.321 63.100 0.066 0.000 0.807 48 P CB 0.454 32.202 31.700 0.080 0.000 1.002 49 R N 0.797 121.269 120.500 -0.047 0.000 2.389 49 R HA 0.524 4.864 4.340 0.000 0.000 0.295 49 R C 0.168 176.399 176.300 -0.114 0.000 1.075 49 R CA -0.443 55.615 56.100 -0.071 0.000 1.005 49 R CB 0.514 30.780 30.300 -0.058 0.000 0.987 49 R HN -0.026 nan 8.270 nan 0.000 0.452 50 A N 2.838 125.521 122.820 -0.229 0.000 2.415 50 A HA 0.287 4.608 4.320 0.000 0.000 0.309 50 A C 0.284 177.698 177.584 -0.283 0.000 1.356 50 A CA -0.232 51.481 52.037 -0.541 0.000 0.998 50 A CB -0.039 18.294 19.000 -1.111 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.355 113.239 114.554 0.066 0.000 2.804 51 T HA 0.478 4.828 4.350 0.000 0.000 0.290 51 T C 0.401 175.222 174.700 0.201 0.000 1.099 51 T CA 0.063 62.235 62.100 0.119 0.000 1.011 51 T CB 1.309 70.160 68.868 -0.029 0.000 1.291 51 T HN 0.406 nan 8.240 nan 0.000 0.523 52 D N -0.267 119.973 120.400 -0.267 0.000 2.378 52 D HA -0.049 4.591 4.640 0.000 0.000 0.222 52 D C 1.211 177.450 176.300 -0.101 0.000 0.980 52 D CA 0.613 54.373 54.000 -0.399 0.000 0.907 52 D CB -0.263 39.965 40.800 -0.952 0.000 0.899 52 D HN 0.665 nan 8.370 nan 0.000 0.527 53 K N -0.064 120.304 120.400 -0.054 0.000 2.504 53 K HA -0.035 4.285 4.320 0.000 0.000 0.195 53 K C 0.544 177.154 176.600 0.017 0.000 1.036 53 K CA 0.587 56.857 56.287 -0.028 0.000 0.984 53 K CB 0.208 32.685 32.500 -0.039 0.000 0.788 53 K HN 0.092 nan 8.250 nan 0.000 0.488 54 D N 0.522 120.975 120.400 0.087 0.000 2.363 54 D HA 0.012 4.652 4.640 0.000 0.000 0.220 54 D C -0.066 176.266 176.300 0.054 0.000 0.994 54 D CA 0.722 54.781 54.000 0.099 0.000 0.890 54 D CB 0.144 41.083 40.800 0.232 0.000 0.906 54 D HN 0.083 nan 8.370 nan 0.000 0.530 55 I N 0.433 121.034 120.570 0.052 0.000 2.406 55 I HA 0.148 4.318 4.170 0.000 0.000 0.290 55 I C 0.496 176.620 176.117 0.012 0.000 0.999 55 I CA -0.630 60.688 61.300 0.030 0.000 1.124 55 I CB 1.906 39.942 38.000 0.059 0.000 1.289 55 I HN -0.256 nan 8.210 nan 0.000 0.441 56 T N 2.142 116.696 114.554 -0.001 0.000 2.928 56 T HA 0.844 5.194 4.350 0.000 0.000 0.284 56 T C 0.534 175.229 174.700 -0.009 0.000 1.008 56 T CA 0.003 62.097 62.100 -0.009 0.000 1.057 56 T CB 1.488 70.347 68.868 -0.014 0.000 1.018 56 T HN 1.258 nan 8.240 nan 0.000 0.493 57 G N 1.474 110.267 108.800 -0.011 0.000 2.593 57 G HA2 -0.152 3.808 3.960 0.000 0.000 0.237 57 G HA3 -0.152 3.808 3.960 0.000 0.000 0.237 57 G C -0.079 174.818 174.900 -0.005 0.000 1.312 57 G CA -0.301 44.793 45.100 -0.010 0.000 0.896 57 G HN 1.110 nan 8.290 nan 0.000 0.574 58 T N 1.412 115.964 114.554 -0.004 0.000 2.884 58 T HA 0.502 4.852 4.350 0.000 0.000 0.298 58 T C 1.003 175.711 174.700 0.014 0.000 0.998 58 T CA -0.027 62.074 62.100 0.003 0.000 1.124 58 T CB 0.621 69.488 68.868 -0.001 0.000 0.931 58 T HN 0.560 nan 8.240 nan 0.000 0.531 59 L N 2.003 123.244 121.223 0.030 0.000 2.418 59 L HA 0.228 4.568 4.340 0.000 0.000 0.265 59 L C 1.941 178.834 176.870 0.038 0.000 1.143 59 L CA -0.321 54.553 54.840 0.058 0.000 0.809 59 L CB 0.860 42.983 42.059 0.108 0.000 1.124 59 L HN 0.694 nan 8.230 nan 0.000 0.456 60 S N 1.112 116.831 115.700 0.032 0.000 2.368 60 S HA -0.103 4.367 4.470 0.000 0.000 0.224 60 S C 0.871 175.480 174.600 0.015 0.000 1.029 60 S CA 1.193 59.397 58.200 0.006 0.000 0.988 60 S CB -0.030 63.160 63.200 -0.017 0.000 0.838 60 S HN 0.737 nan 8.310 nan 0.000 0.462 61 N N 0.265 118.988 118.700 0.037 0.000 2.707 61 N HA 0.304 5.044 4.740 0.000 0.000 0.249 61 N C -2.791 172.768 175.510 0.081 0.000 1.299 61 N CA -1.563 51.511 53.050 0.041 0.000 0.769 61 N CB 1.731 40.232 38.487 0.022 0.000 1.236 61 N HN 0.140 nan 8.380 nan 0.000 0.524 62 P HA 0.065 nan 4.420 nan 0.000 0.258 62 P C 0.230 177.572 177.300 0.070 0.000 1.319 62 P CA 0.542 63.691 63.100 0.082 0.000 0.785 62 P CB 0.656 32.385 31.700 0.048 0.000 1.252 63 E N -0.523 119.717 120.200 0.066 0.000 2.290 63 E HA 0.122 4.472 4.350 0.000 0.000 0.199 63 E C 0.382 177.023 176.600 0.070 0.000 0.912 63 E CA 0.551 56.983 56.400 0.053 0.000 0.924 63 E CB 0.682 30.404 29.700 0.036 0.000 0.901 63 E HN 0.098 nan 8.360 nan 0.000 0.487 64 V N 2.546 122.510 119.914 0.083 0.000 2.445 64 V HA 0.208 4.329 4.120 0.000 0.000 0.283 64 V C -0.890 175.279 176.094 0.125 0.000 1.014 64 V CA -0.830 61.524 62.300 0.090 0.000 0.852 64 V CB 1.163 33.014 31.823 0.047 0.000 1.021 64 V HN 0.043 nan 8.190 nan 0.000 0.435 65 F N 5.290 125.256 119.950 0.026 0.000 2.506 65 F HA 0.416 4.943 4.527 0.000 0.000 0.371 65 F C 0.482 176.314 175.800 0.053 0.000 1.078 65 F CA 0.129 58.152 58.000 0.038 0.000 1.195 65 F CB 0.468 39.497 39.000 0.048 0.000 1.099 65 F HN 0.534 nan 8.300 nan 0.000 0.548 66 N N 6.132 124.440 118.700 -0.652 0.000 2.524 66 N HA 0.012 4.752 4.740 0.000 0.000 0.261 66 N C 0.364 175.422 175.510 -0.753 0.000 0.998 66 N CA -0.359 52.401 53.050 -0.483 0.000 0.915 66 N CB 0.472 38.823 38.487 -0.227 0.000 1.187 66 N HN 0.774 nan 8.380 nan 0.000 0.507 67 Y N 3.705 123.539 120.300 -0.777 0.000 2.128 67 Y HA -0.065 4.485 4.550 0.000 0.000 0.284 67 Y C 2.002 177.769 175.900 -0.222 0.000 1.154 67 Y CA 2.574 60.362 58.100 -0.521 0.000 1.149 67 Y CB -0.243 38.137 38.460 -0.134 0.000 0.976 67 Y HN 0.631 nan 8.280 nan 0.000 0.505 68 G N -0.839 107.904 108.800 -0.094 0.000 2.421 68 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 68 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 68 G C 1.726 176.566 174.900 -0.100 0.000 1.171 68 G CA 1.403 46.469 45.100 -0.057 0.000 0.775 68 G HN 0.350 nan 8.290 nan 0.000 0.543 69 V N 0.842 120.690 119.914 -0.110 0.000 2.295 69 V HA -0.136 3.984 4.120 0.000 0.000 0.246 69 V C 2.819 178.849 176.094 -0.106 0.000 1.049 69 V CA 1.995 64.256 62.300 -0.065 0.000 1.024 69 V CB -0.362 31.416 31.823 -0.076 0.000 0.648 69 V HN 0.327 nan 8.190 nan 0.000 0.447 70 E N 0.688 120.757 120.200 -0.218 0.000 2.110 70 E HA -0.195 4.155 4.350 0.000 0.000 0.193 70 E C 2.402 178.909 176.600 -0.155 0.000 0.988 70 E CA 2.067 58.366 56.400 -0.170 0.000 0.804 70 E CB -0.565 29.036 29.700 -0.165 0.000 0.745 70 E HN 0.831 nan 8.360 nan 0.000 0.458 71 T N -2.076 112.312 114.554 -0.277 0.000 2.942 71 T HA -0.125 4.225 4.350 0.000 0.000 0.265 71 T C 1.914 176.603 174.700 -0.018 0.000 1.062 71 T CA 1.299 63.270 62.100 -0.215 0.000 1.139 71 T CB -0.433 68.177 68.868 -0.431 0.000 0.883 71 T HN 0.335 nan 8.240 nan 0.000 0.468 72 H N 1.024 120.017 119.070 -0.129 0.000 2.321 72 H HA -0.061 4.495 4.556 0.000 0.000 0.300 72 H C 2.235 177.560 175.328 -0.006 0.000 1.087 72 H CA 1.280 57.285 56.048 -0.072 0.000 1.319 72 H CB 0.150 29.856 29.762 -0.094 0.000 1.379 72 H HN 0.252 nan 8.280 nan 0.000 0.501 73 E N 0.615 120.774 120.200 -0.069 0.000 2.077 73 E HA -0.122 4.228 4.350 0.000 0.000 0.193 73 E C 2.354 178.918 176.600 -0.061 0.000 0.989 73 E CA 0.859 57.179 56.400 -0.134 0.000 0.800 73 E CB -0.372 29.261 29.700 -0.111 0.000 0.746 73 E HN 0.577 nan 8.360 nan 0.000 0.452 74 A N 0.577 123.383 122.820 -0.024 0.000 1.933 74 A HA -0.205 4.116 4.320 0.000 0.000 0.218 74 A C 2.131 179.714 177.584 -0.001 0.000 1.175 74 A CA 1.376 53.403 52.037 -0.018 0.000 0.628 74 A CB -0.777 18.214 19.000 -0.014 0.000 0.814 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 Y N 0.800 121.072 120.300 -0.046 0.000 2.145 75 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 75 Y C 2.213 178.100 175.900 -0.021 0.000 1.145 75 Y CA 2.254 60.340 58.100 -0.023 0.000 1.148 75 Y CB -0.190 38.283 38.460 0.021 0.000 0.981 75 Y HN 0.251 nan 8.280 nan 0.000 0.507 76 K N -0.607 119.783 120.400 -0.017 0.000 2.148 76 K HA -0.150 4.170 4.320 0.000 0.000 0.204 76 K C 1.527 178.034 176.600 -0.155 0.000 1.050 76 K CA 1.246 57.470 56.287 -0.104 0.000 0.942 76 K CB -0.057 32.396 32.500 -0.079 0.000 0.724 76 K HN 0.327 nan 8.250 nan 0.000 0.446 77 Q N 0.465 120.189 119.800 -0.127 0.000 2.320 77 Q HA 0.095 4.435 4.340 0.000 0.000 0.201 77 Q C -0.469 175.460 176.000 -0.118 0.000 0.910 77 Q CA 0.108 55.846 55.803 -0.108 0.000 0.946 77 Q CB 0.452 29.144 28.738 -0.077 0.000 1.062 77 Q HN 0.211 nan 8.270 nan 0.000 0.503 78 R N 0.168 120.564 120.500 -0.174 0.000 3.416 78 R HA -0.139 4.201 4.340 0.000 0.000 0.263 78 R C -0.053 176.188 176.300 -0.098 0.000 1.053 78 R CA 0.848 56.850 56.100 -0.164 0.000 0.705 78 R CB -2.856 27.358 30.300 -0.142 0.000 1.124 78 R HN 0.285 nan 8.270 nan 0.000 0.444 79 S N -1.447 114.207 115.700 -0.076 0.000 2.809 79 S HA 0.356 4.826 4.470 0.000 0.000 0.248 79 S C 0.359 174.942 174.600 -0.029 0.000 1.071 79 S CA -0.828 57.344 58.200 -0.046 0.000 1.059 79 S CB 0.494 63.672 63.200 -0.038 0.000 0.923 79 S HN 0.235 nan 8.310 nan 0.000 0.516 80 L N 1.996 123.202 121.223 -0.029 0.000 2.421 80 L HA 0.680 5.020 4.340 0.000 0.000 0.263 80 L C 0.969 177.830 176.870 -0.014 0.000 1.122 80 L CA -0.776 54.058 54.840 -0.010 0.000 0.804 80 L CB 0.786 42.847 42.059 0.004 0.000 1.150 80 L HN 0.405 nan 8.230 nan 0.000 0.457 81 A N 0.990 123.806 122.820 -0.006 0.000 2.520 81 A HA 0.111 4.431 4.320 0.000 0.000 0.235 81 A C 1.295 178.872 177.584 -0.012 0.000 1.065 81 A CA 0.387 52.417 52.037 -0.011 0.000 0.764 81 A CB 0.239 19.231 19.000 -0.013 0.000 1.002 81 A HN 0.929 nan 8.150 nan 0.000 0.502 82 S N 0.821 116.515 115.700 -0.010 0.000 2.399 82 S HA -0.212 4.258 4.470 0.000 0.000 0.231 82 S C 1.278 175.888 174.600 0.018 0.000 1.022 82 S CA 1.498 59.698 58.200 -0.000 0.000 0.983 82 S CB -0.520 62.682 63.200 0.004 0.000 0.803 82 S HN 0.870 nan 8.310 nan 0.000 0.480 83 D N 2.117 122.527 120.400 0.016 0.000 2.144 83 D HA -0.111 4.529 4.640 0.000 0.000 0.199 83 D C 1.891 178.255 176.300 0.106 0.000 0.984 83 D CA 1.010 55.048 54.000 0.063 0.000 0.834 83 D CB -0.673 40.117 40.800 -0.016 0.000 0.955 83 D HN 0.549 nan 8.370 nan 0.000 0.465 84 I N 1.157 121.749 120.570 0.035 0.000 2.202 84 I HA -0.219 3.951 4.170 0.000 0.000 0.242 84 I C 2.647 178.727 176.117 -0.063 0.000 1.091 84 I CA 1.784 63.084 61.300 0.000 0.000 1.368 84 I CB -0.576 37.411 38.000 -0.021 0.000 1.058 84 I HN 0.170 nan 8.210 nan 0.000 0.410 85 T N -2.343 112.183 114.554 -0.048 0.000 2.915 85 T HA -0.157 4.193 4.350 0.000 0.000 0.269 85 T C 1.495 176.170 174.700 -0.042 0.000 1.071 85 T CA 1.275 63.331 62.100 -0.072 0.000 1.132 85 T CB -0.402 68.437 68.868 -0.049 0.000 0.878 85 T HN 0.180 nan 8.240 nan 0.000 0.479 86 D N 1.323 121.730 120.400 0.011 0.000 2.117 86 D HA -0.065 4.575 4.640 0.000 0.000 0.197 86 D C 2.365 178.705 176.300 0.067 0.000 0.987 86 D CA 0.971 55.001 54.000 0.049 0.000 0.829 86 D CB -0.168 40.682 40.800 0.084 0.000 0.961 86 D HN 0.424 nan 8.370 nan 0.000 0.460 87 E N 0.662 120.902 120.200 0.068 0.000 2.107 87 E HA -0.108 4.242 4.350 0.000 0.000 0.191 87 E C 2.135 178.739 176.600 0.005 0.000 0.982 87 E CA 0.529 56.989 56.400 0.100 0.000 0.809 87 E CB -0.257 29.468 29.700 0.042 0.000 0.756 87 E HN 0.497 nan 8.360 nan 0.000 0.459 88 Q N 0.560 120.237 119.800 -0.205 0.000 2.170 88 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 88 Q C 2.191 178.156 176.000 -0.058 0.000 0.976 88 Q CA 1.215 56.743 55.803 -0.458 0.000 0.858 88 Q CB -0.115 28.023 28.738 -0.999 0.000 0.907 88 Q HN 0.125 nan 8.270 nan 0.000 0.433 89 K N 1.395 121.798 120.400 0.005 0.000 2.057 89 K HA -0.162 4.158 4.320 0.000 0.000 0.206 89 K C 1.751 178.431 176.600 0.134 0.000 1.050 89 K CA 1.201 57.540 56.287 0.086 0.000 0.935 89 K CB 0.154 32.689 32.500 0.059 0.000 0.715 89 K HN 0.014 nan 8.250 nan 0.000 0.439 90 K N 0.193 120.676 120.400 0.139 0.000 2.057 90 K HA -0.106 4.214 4.320 0.000 0.000 0.207 90 K C 2.013 178.746 176.600 0.222 0.000 1.049 90 K CA 1.462 57.848 56.287 0.165 0.000 0.931 90 K CB -0.059 32.545 32.500 0.173 0.000 0.714 90 K HN -0.024 nan 8.250 nan 0.000 0.440 91 V N 1.391 121.489 119.914 0.307 0.000 2.358 91 V HA -0.227 3.894 4.120 0.000 0.000 0.246 91 V C 2.431 178.733 176.094 0.348 0.000 1.047 91 V CA 1.672 64.215 62.300 0.406 0.000 1.035 91 V CB -0.490 31.688 31.823 0.592 0.000 0.658 91 V HN 0.315 nan 8.190 nan 0.000 0.452 92 R N 0.381 121.107 120.500 0.377 0.000 2.091 92 R HA -0.209 4.131 4.340 0.000 0.000 0.238 92 R C 2.149 178.550 176.300 0.168 0.000 1.136 92 R CA 2.118 58.384 56.100 0.276 0.000 0.959 92 R CB -0.198 30.291 30.300 0.316 0.000 0.856 92 R HN 0.630 nan 8.270 nan 0.000 0.437 93 E N 0.005 120.299 120.200 0.157 0.000 2.358 93 E HA 0.032 4.382 4.350 0.000 0.000 0.195 93 E C 0.194 176.861 176.600 0.112 0.000 1.010 93 E CA 0.249 56.716 56.400 0.112 0.000 0.856 93 E CB 0.208 29.964 29.700 0.094 0.000 0.795 93 E HN 0.364 nan 8.360 nan 0.000 0.504 94 A N 1.569 124.479 122.820 0.151 0.000 2.425 94 A HA 0.021 4.341 4.320 0.000 0.000 0.249 94 A C 0.469 178.156 177.584 0.171 0.000 1.084 94 A CA -0.222 51.911 52.037 0.161 0.000 0.781 94 A CB 0.423 19.539 19.000 0.193 0.000 1.019 94 A HN -0.011 nan 8.150 nan 0.000 0.490 95 D N -0.068 120.440 120.400 0.180 0.000 2.301 95 D HA 0.125 4.765 4.640 0.000 0.000 0.206 95 D C -0.206 176.277 176.300 0.306 0.000 0.979 95 D CA 0.807 54.933 54.000 0.210 0.000 0.874 95 D CB 0.400 41.296 40.800 0.159 0.000 0.968 95 D HN 0.357 nan 8.370 nan 0.000 0.510 96 L N 0.686 122.090 121.223 0.302 0.000 2.464 96 L HA 0.375 4.716 4.340 0.000 0.000 0.266 96 L C -1.624 175.315 176.870 0.116 0.000 0.965 96 L CA -0.721 54.250 54.840 0.218 0.000 0.833 96 L CB 2.462 44.611 42.059 0.150 0.000 1.296 96 L HN -0.359 nan 8.230 nan 0.000 0.405 97 V N 6.324 126.255 119.914 0.028 0.000 2.378 97 V HA 0.511 4.631 4.120 0.000 0.000 0.288 97 V C -0.027 175.877 176.094 -0.317 0.000 1.016 97 V CA -0.339 61.858 62.300 -0.172 0.000 0.840 97 V CB 1.429 33.137 31.823 -0.192 0.000 0.994 97 V HN 0.632 nan 8.190 nan 0.000 0.431 98 I N 5.044 125.419 120.570 -0.324 0.000 2.359 98 I HA 0.470 4.640 4.170 0.000 0.000 0.294 98 I C -0.862 175.011 176.117 -0.408 0.000 0.987 98 I CA -0.243 60.938 61.300 -0.197 0.000 1.225 98 I CB 1.425 39.426 38.000 0.001 0.000 1.366 98 I HN 0.411 nan 8.210 nan 0.000 0.466 99 F N 4.464 124.405 119.950 -0.015 0.000 2.411 99 F HA 0.407 4.934 4.527 0.000 0.000 0.352 99 F C 0.219 176.106 175.800 0.144 0.000 1.123 99 F CA -0.622 57.395 58.000 0.028 0.000 1.044 99 F CB 1.422 40.460 39.000 0.063 0.000 1.135 99 F HN 0.352 nan 8.300 nan 0.000 0.461 100 Q N 5.710 125.670 119.800 0.267 0.000 2.341 100 Q HA 0.647 4.987 4.340 0.000 0.000 0.268 100 Q C -1.539 174.611 176.000 0.250 0.000 1.013 100 Q CA -0.553 55.336 55.803 0.144 0.000 0.798 100 Q CB 0.962 29.801 28.738 0.168 0.000 1.253 100 Q HN 0.517 nan 8.270 nan 0.000 0.457 101 F N 1.545 121.472 119.950 -0.038 0.000 2.719 101 F HA 0.804 5.332 4.527 0.000 0.000 0.309 101 F C -2.972 172.787 175.800 -0.069 0.000 1.138 101 F CA -2.251 55.703 58.000 -0.075 0.000 0.943 101 F CB 1.104 40.024 39.000 -0.133 0.000 1.304 101 F HN 0.284 nan 8.300 nan 0.000 0.445 102 P HA 0.278 nan 4.420 nan 0.000 0.284 102 P C -0.990 176.390 177.300 0.133 0.000 1.253 102 P CA -0.240 62.891 63.100 0.052 0.000 0.800 102 P CB 2.165 33.968 31.700 0.171 0.000 0.961 103 L N 4.380 125.649 121.223 0.076 0.000 2.410 103 L HA 0.190 4.530 4.340 0.000 0.000 0.273 103 L C -0.835 176.209 176.870 0.289 0.000 1.144 103 L CA 0.259 55.174 54.840 0.125 0.000 0.863 103 L CB -0.799 41.180 42.059 -0.132 0.000 1.140 103 L HN 0.223 nan 8.230 nan 0.000 0.463 104 Y N 4.829 125.152 120.300 0.038 0.000 2.345 104 Y HA 0.253 4.803 4.550 0.000 0.000 0.331 104 Y C -0.668 175.288 175.900 0.093 0.000 0.959 104 Y CA -1.586 56.485 58.100 -0.048 0.000 1.204 104 Y CB 0.574 39.055 38.460 0.035 0.000 1.135 104 Y HN 0.681 nan 8.280 nan 0.000 0.477 105 W N 4.936 126.373 121.300 0.228 0.000 6.111 105 W HA -0.268 4.392 4.660 0.000 0.000 0.409 105 W C 0.008 176.697 176.519 0.284 0.000 1.586 105 W CA 0.018 57.464 57.345 0.169 0.000 1.027 105 W CB -1.720 27.793 29.460 0.088 0.000 2.784 105 W HN 0.578 nan 8.180 nan 0.000 1.485 106 F N -1.313 118.719 119.950 0.137 0.000 3.084 106 F HA -0.345 4.182 4.527 0.000 0.000 0.286 106 F C 1.060 176.860 175.800 0.001 0.000 0.855 106 F CA 1.379 59.358 58.000 -0.034 0.000 1.091 106 F CB -1.936 37.201 39.000 0.228 0.000 1.177 106 F HN 0.173 nan 8.300 nan 0.000 0.542 107 S N -1.808 114.022 115.700 0.216 0.000 2.873 107 S HA 0.808 5.279 4.470 0.000 0.000 0.303 107 S C -0.570 174.084 174.600 0.090 0.000 1.222 107 S CA -0.148 58.157 58.200 0.175 0.000 0.923 107 S CB 1.126 64.446 63.200 0.200 0.000 1.286 107 S HN 0.593 nan 8.310 nan 0.000 0.571 108 V N 0.945 120.785 119.914 -0.123 0.000 2.686 108 V HA 0.656 4.776 4.120 0.000 0.000 0.295 108 V C -2.696 173.285 176.094 -0.188 0.000 1.057 108 V CA -1.960 60.089 62.300 -0.419 0.000 1.012 108 V CB 0.012 31.414 31.823 -0.701 0.000 1.006 108 V HN 0.672 nan 8.190 nan 0.000 0.477 109 P HA 0.166 nan 4.420 nan 0.000 0.268 109 P C 0.795 178.052 177.300 -0.072 0.000 1.208 109 P CA 0.602 63.549 63.100 -0.255 0.000 0.777 109 P CB 0.671 32.036 31.700 -0.558 0.000 0.875 110 A N 3.176 126.046 122.820 0.083 0.000 1.948 110 A HA -0.220 4.100 4.320 0.000 0.000 0.220 110 A C 2.039 179.632 177.584 0.015 0.000 1.177 110 A CA 1.600 53.676 52.037 0.065 0.000 0.636 110 A CB -1.533 17.537 19.000 0.115 0.000 0.815 110 A HN 0.672 nan 8.150 nan 0.000 0.449 111 I N -1.128 119.411 120.570 -0.052 0.000 2.286 111 I HA -0.212 3.958 4.170 0.000 0.000 0.248 111 I C 2.196 178.285 176.117 -0.046 0.000 1.115 111 I CA 1.453 62.703 61.300 -0.082 0.000 1.392 111 I CB 0.017 37.780 38.000 -0.394 0.000 1.065 111 I HN 0.396 nan 8.210 nan 0.000 0.418 112 L N 0.893 122.020 121.223 -0.159 0.000 2.131 112 L HA -0.123 4.218 4.340 0.000 0.000 0.206 112 L C 2.252 179.104 176.870 -0.030 0.000 1.087 112 L CA 1.715 56.461 54.840 -0.157 0.000 0.767 112 L CB -0.820 41.044 42.059 -0.324 0.000 0.917 112 L HN 0.039 nan 8.230 nan 0.000 0.441 113 K N 0.186 120.556 120.400 -0.050 0.000 2.103 113 K HA -0.055 4.265 4.320 0.000 0.000 0.207 113 K C 2.000 178.657 176.600 0.095 0.000 1.048 113 K CA 1.622 57.909 56.287 -0.000 0.000 0.930 113 K CB -1.073 31.426 32.500 -0.002 0.000 0.716 113 K HN 0.396 nan 8.250 nan 0.000 0.444 114 G N -0.560 108.325 108.800 0.142 0.000 2.418 114 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 114 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 114 G C 1.524 176.658 174.900 0.390 0.000 1.158 114 G CA 0.729 45.964 45.100 0.223 0.000 0.771 114 G HN 0.553 nan 8.290 nan 0.000 0.545 115 W N 0.958 122.365 121.300 0.177 0.000 2.358 115 W HA -0.096 4.564 4.660 0.000 0.000 0.303 115 W C 2.589 179.168 176.519 0.100 0.000 1.208 115 W CA 1.668 59.038 57.345 0.042 0.000 1.274 115 W CB 0.043 29.291 29.460 -0.353 0.000 1.138 115 W HN 0.047 nan 8.180 nan 0.000 0.515 116 M N 0.306 120.177 119.600 0.452 0.000 2.086 116 M HA -0.199 4.281 4.480 0.000 0.000 0.261 116 M C 1.482 177.862 176.300 0.133 0.000 1.067 116 M CA 1.848 57.328 55.300 0.300 0.000 1.116 116 M CB -1.634 31.067 32.600 0.168 0.000 1.348 116 M HN -0.021 nan 8.290 nan 0.000 0.407 117 D N -0.113 120.357 120.400 0.117 0.000 2.144 117 D HA -0.087 4.553 4.640 0.000 0.000 0.200 117 D C 2.208 178.593 176.300 0.142 0.000 0.978 117 D CA 1.138 55.194 54.000 0.093 0.000 0.833 117 D CB -0.144 40.676 40.800 0.034 0.000 0.961 117 D HN 0.389 nan 8.370 nan 0.000 0.470 118 R N -0.158 120.418 120.500 0.128 0.000 2.156 118 R HA 0.120 4.460 4.340 0.000 0.000 0.207 118 R C 2.230 178.546 176.300 0.026 0.000 1.040 118 R CA 0.180 56.377 56.100 0.161 0.000 1.013 118 R CB 0.229 30.630 30.300 0.169 0.000 0.931 118 R HN 0.028 nan 8.270 nan 0.000 0.465 119 V N 1.454 121.266 119.914 -0.170 0.000 2.446 119 V HA -0.030 4.090 4.120 0.000 0.000 0.244 119 V C 1.267 177.252 176.094 -0.181 0.000 1.039 119 V CA 1.009 63.078 62.300 -0.385 0.000 1.045 119 V CB -0.107 31.069 31.823 -1.078 0.000 0.681 119 V HN 0.207 nan 8.190 nan 0.000 0.459 120 L N 2.511 123.715 121.223 -0.031 0.000 2.480 120 L HA 0.197 4.537 4.340 0.000 0.000 0.243 120 L C 0.467 177.477 176.870 0.234 0.000 1.315 120 L CA -0.497 54.466 54.840 0.205 0.000 1.231 120 L CB -0.614 41.597 42.059 0.254 0.000 1.444 120 L HN 0.491 nan 8.230 nan 0.000 0.409 121 C N -0.676 118.680 119.300 0.093 0.000 2.362 121 C HA 0.392 4.852 4.460 0.000 0.000 0.363 121 C C 0.587 175.303 174.990 -0.457 0.000 1.220 121 C CA -0.973 58.018 59.018 -0.045 0.000 2.379 121 C CB 1.072 28.766 27.740 -0.076 0.000 2.351 121 C HN 0.716 nan 8.230 nan 0.000 0.582 122 Q N 0.631 120.002 119.800 -0.715 0.000 2.330 122 Q HA 0.422 4.762 4.340 0.000 0.000 0.279 122 Q C 1.322 176.833 176.000 -0.815 0.000 1.024 122 Q CA 1.516 56.512 55.803 -1.345 0.000 0.900 122 Q CB 0.392 28.469 28.738 -1.101 0.000 1.221 122 Q HN 1.589 nan 8.270 nan 0.000 0.396 123 G N 3.085 111.430 108.800 -0.758 0.000 2.308 123 G HA2 -0.339 3.621 3.960 0.000 0.000 0.221 123 G HA3 -0.339 3.621 3.960 0.000 0.000 0.221 123 G C 0.229 174.767 174.900 -0.603 0.000 1.032 123 G CA 0.324 45.208 45.100 -0.360 0.000 0.623 123 G HN 0.668 nan 8.290 nan 0.000 0.506 124 F N 1.893 121.229 119.950 -1.023 0.000 2.298 124 F HA 0.648 5.176 4.527 0.000 0.000 0.282 124 F C 2.451 178.004 175.800 -0.410 0.000 1.045 124 F CA 2.122 59.609 58.000 -0.856 0.000 1.280 124 F CB -0.223 38.258 39.000 -0.865 0.000 1.114 124 F HN 0.349 nan 8.300 nan 0.000 0.546 125 A N -0.770 121.743 122.820 -0.513 0.000 2.115 125 A HA 0.329 4.650 4.320 0.000 0.000 0.211 125 A C -0.243 177.267 177.584 -0.123 0.000 1.169 125 A CA 0.612 52.442 52.037 -0.345 0.000 0.787 125 A CB -0.594 18.452 19.000 0.077 0.000 0.858 125 A HN 0.469 nan 8.150 nan 0.000 0.474 126 F N -3.536 116.286 119.950 -0.214 0.000 2.713 126 F HA 0.808 5.335 4.527 0.000 0.000 0.311 126 F C -1.589 174.104 175.800 -0.178 0.000 1.141 126 F CA -1.416 56.468 58.000 -0.195 0.000 0.939 126 F CB 0.782 39.702 39.000 -0.134 0.000 1.325 126 F HN -0.123 nan 8.300 nan 0.000 0.453 127 D N 0.416 120.808 120.400 -0.013 0.000 2.665 127 D HA 0.398 5.038 4.640 0.000 0.000 0.287 127 D C 0.987 177.354 176.300 0.112 0.000 1.266 127 D CA -0.516 53.433 54.000 -0.084 0.000 0.830 127 D CB 2.172 42.906 40.800 -0.110 0.000 1.356 127 D HN 0.494 nan 8.370 nan 0.000 0.437 128 I N 1.142 121.759 120.570 0.078 0.000 2.113 128 I HA -0.185 3.985 4.170 0.000 0.000 0.242 128 I C -0.543 175.724 176.117 0.251 0.000 1.057 128 I CA 1.806 63.187 61.300 0.135 0.000 1.314 128 I CB -2.365 35.691 38.000 0.093 0.000 1.022 128 I HN 0.476 nan 8.210 nan 0.000 0.408 129 P HA 0.039 nan 4.420 nan 0.000 0.230 129 P C 0.771 178.091 177.300 0.034 0.000 1.168 129 P CA 0.840 64.001 63.100 0.102 0.000 0.793 129 P CB 0.096 31.816 31.700 0.033 0.000 0.851 130 G N 1.087 109.929 108.800 0.070 0.000 2.741 130 G HA2 0.507 4.467 3.960 0.000 0.000 0.336 130 G HA3 0.507 4.467 3.960 0.000 0.000 0.336 130 G C -0.816 174.080 174.900 -0.006 0.000 1.022 130 G CA -0.348 44.732 45.100 -0.033 0.000 1.193 130 G HN 0.226 nan 8.290 nan 0.000 0.455 131 F N 1.291 121.025 119.950 -0.359 0.000 2.693 131 F HA 0.700 5.227 4.527 0.000 0.000 0.309 131 F C -0.028 175.434 175.800 -0.563 0.000 1.129 131 F CA -1.877 55.666 58.000 -0.761 0.000 0.948 131 F CB 0.839 39.045 39.000 -1.324 0.000 1.315 131 F HN 0.382 nan 8.300 nan 0.000 0.447 132 Y N -0.165 119.807 120.300 -0.547 0.000 2.877 132 Y HA -0.359 4.191 4.550 0.000 0.000 0.467 132 Y C 1.831 177.580 175.900 -0.252 0.000 1.184 132 Y CA 1.465 59.245 58.100 -0.532 0.000 2.567 132 Y CB -1.824 36.289 38.460 -0.578 0.000 1.217 132 Y HN 0.778 nan 8.280 nan 0.000 0.629 133 D N -0.049 120.380 120.400 0.048 0.000 2.228 133 D HA -0.073 4.567 4.640 0.000 0.000 0.203 133 D C 1.729 177.998 176.300 -0.051 0.000 0.988 133 D CA 1.861 55.901 54.000 0.066 0.000 0.864 133 D CB -0.505 40.322 40.800 0.046 0.000 0.928 133 D HN 0.409 nan 8.370 nan 0.000 0.469 134 S N -0.662 114.944 115.700 -0.157 0.000 2.582 134 S HA 0.320 4.790 4.470 0.000 0.000 0.234 134 S C 1.092 175.589 174.600 -0.173 0.000 0.961 134 S CA -0.372 57.731 58.200 -0.161 0.000 0.953 134 S CB 0.212 63.298 63.200 -0.189 0.000 0.800 134 S HN 0.140 nan 8.310 nan 0.000 0.471 135 G N 1.273 109.961 108.800 -0.187 0.000 2.562 135 G HA2 0.285 4.245 3.960 0.000 0.000 0.233 135 G HA3 0.285 4.245 3.960 0.000 0.000 0.233 135 G C 0.696 175.480 174.900 -0.193 0.000 1.266 135 G CA -0.525 44.455 45.100 -0.200 0.000 0.852 135 G HN 0.449 nan 8.290 nan 0.000 0.581 136 L N 0.863 121.958 121.223 -0.215 0.000 2.362 136 L HA 0.007 4.348 4.340 0.000 0.000 0.219 136 L C 1.855 178.525 176.870 -0.333 0.000 1.134 136 L CA 0.597 55.282 54.840 -0.260 0.000 0.807 136 L CB -0.265 41.612 42.059 -0.303 0.000 0.927 136 L HN 0.430 nan 8.230 nan 0.000 0.447 137 L N 0.460 121.434 121.223 -0.415 0.000 2.728 137 L HA 0.108 4.448 4.340 0.000 0.000 0.235 137 L C 0.825 177.450 176.870 -0.409 0.000 1.197 137 L CA -0.365 54.153 54.840 -0.537 0.000 0.992 137 L CB -0.441 41.036 42.059 -0.970 0.000 1.263 137 L HN 0.352 nan 8.230 nan 0.000 0.484 138 Q N -0.026 119.628 119.800 -0.243 0.000 2.395 138 Q HA 0.298 4.638 4.340 0.000 0.000 0.271 138 Q C 0.991 176.937 176.000 -0.090 0.000 1.026 138 Q CA 0.557 56.281 55.803 -0.133 0.000 0.900 138 Q CB 0.639 29.321 28.738 -0.093 0.000 1.266 138 Q HN 0.282 nan 8.270 nan 0.000 0.430 139 G N 1.595 110.378 108.800 -0.029 0.000 2.258 139 G HA2 -0.249 3.712 3.960 0.000 0.000 0.233 139 G HA3 -0.249 3.712 3.960 0.000 0.000 0.233 139 G C -0.157 174.775 174.900 0.054 0.000 1.006 139 G CA 0.131 45.235 45.100 0.007 0.000 0.620 139 G HN 0.553 nan 8.290 nan 0.000 0.511 140 K N 0.294 120.724 120.400 0.051 0.000 2.098 140 K HA 0.735 5.055 4.320 0.000 0.000 0.261 140 K C 0.075 176.881 176.600 0.343 0.000 0.987 140 K CA -0.605 55.794 56.287 0.186 0.000 0.916 140 K CB 1.571 34.167 32.500 0.161 0.000 1.039 140 K HN 0.179 nan 8.250 nan 0.000 0.455 141 L N 1.386 122.819 121.223 0.351 0.000 2.334 141 L HA 0.638 4.978 4.340 0.000 0.000 0.275 141 L C -0.316 176.680 176.870 0.210 0.000 1.036 141 L CA -0.740 54.256 54.840 0.261 0.000 0.807 141 L CB 1.746 43.894 42.059 0.149 0.000 1.231 141 L HN 0.732 nan 8.230 nan 0.000 0.438 142 A N 3.463 126.310 122.820 0.044 0.000 2.498 142 A HA 0.868 5.188 4.320 0.000 0.000 0.298 142 A C -1.542 176.021 177.584 -0.035 0.000 1.075 142 A CA -0.478 51.469 52.037 -0.150 0.000 0.714 142 A CB 2.049 20.679 19.000 -0.616 0.000 1.299 142 A HN 0.668 nan 8.150 nan 0.000 0.407 143 L N 1.900 123.145 121.223 0.038 0.000 2.543 143 L HA 0.556 4.896 4.340 0.000 0.000 0.265 143 L C -1.835 175.137 176.870 0.171 0.000 0.945 143 L CA -0.661 54.223 54.840 0.073 0.000 0.869 143 L CB 1.603 43.699 42.059 0.061 0.000 1.294 143 L HN 0.719 nan 8.230 nan 0.000 0.405 144 L N 3.769 125.070 121.223 0.129 0.000 2.257 144 L HA 0.404 4.744 4.340 0.000 0.000 0.290 144 L C 0.169 176.985 176.870 -0.090 0.000 1.044 144 L CA -0.129 54.803 54.840 0.152 0.000 0.810 144 L CB 1.547 43.715 42.059 0.182 0.000 1.193 144 L HN 0.556 nan 8.230 nan 0.000 0.425 145 S N 3.720 119.278 115.700 -0.236 0.000 2.532 145 S HA 0.584 5.054 4.470 0.000 0.000 0.318 145 S C -0.517 173.665 174.600 -0.695 0.000 1.083 145 S CA -0.563 57.313 58.200 -0.541 0.000 1.131 145 S CB 0.531 63.267 63.200 -0.773 0.000 0.973 145 S HN 0.294 nan 8.310 nan 0.000 0.468 146 V N 4.422 123.911 119.914 -0.709 0.000 2.581 146 V HA 0.702 4.822 4.120 0.000 0.000 0.303 146 V C 0.478 176.247 176.094 -0.542 0.000 1.041 146 V CA -0.826 60.958 62.300 -0.860 0.000 0.907 146 V CB 1.893 33.303 31.823 -0.687 0.000 0.994 146 V HN 0.894 nan 8.190 nan 0.000 0.442 147 T N -0.164 114.142 114.554 -0.413 0.000 2.885 147 T HA 0.805 5.156 4.350 0.000 0.000 0.285 147 T C -0.249 174.343 174.700 -0.180 0.000 1.019 147 T CA -0.423 61.546 62.100 -0.218 0.000 1.010 147 T CB 1.861 70.715 68.868 -0.024 0.000 1.022 147 T HN 0.943 nan 8.240 nan 0.000 0.466 148 T N -1.399 113.074 114.554 -0.134 0.000 2.916 148 T HA 0.702 5.052 4.350 0.000 0.000 0.292 148 T C 1.164 175.899 174.700 0.058 0.000 1.064 148 T CA -0.318 61.765 62.100 -0.029 0.000 1.011 148 T CB 1.509 70.393 68.868 0.028 0.000 1.152 148 T HN 0.789 nan 8.240 nan 0.000 0.510 149 G N -0.126 108.737 108.800 0.106 0.000 2.510 149 G HA2 0.442 4.402 3.960 0.000 0.000 0.212 149 G HA3 0.442 4.402 3.960 0.000 0.000 0.212 149 G C 0.768 175.752 174.900 0.140 0.000 1.151 149 G CA 0.032 45.181 45.100 0.082 0.000 0.817 149 G HN 1.093 nan 8.290 nan 0.000 0.534 150 G N 0.547 109.510 108.800 0.271 0.000 2.503 150 G HA2 0.422 4.382 3.960 0.000 0.000 0.257 150 G HA3 0.422 4.382 3.960 0.000 0.000 0.257 150 G C 0.458 175.568 174.900 0.350 0.000 1.214 150 G CA 0.471 45.733 45.100 0.269 0.000 0.839 150 G HN 0.423 nan 8.290 nan 0.000 0.559 151 T N -1.228 113.417 114.554 0.152 0.000 2.828 151 T HA 0.450 4.801 4.350 0.000 0.000 0.290 151 T C 1.759 176.411 174.700 -0.080 0.000 1.019 151 T CA 0.266 62.408 62.100 0.071 0.000 1.031 151 T CB 1.479 70.334 68.868 -0.022 0.000 1.001 151 T HN 0.864 nan 8.240 nan 0.000 0.531 152 A N 0.658 123.186 122.820 -0.486 0.000 1.940 152 A HA -0.093 4.227 4.320 0.000 0.000 0.219 152 A C 2.239 179.547 177.584 -0.460 0.000 1.176 152 A CA 1.893 53.272 52.037 -1.096 0.000 0.631 152 A CB -1.139 17.211 19.000 -1.083 0.000 0.814 152 A HN 0.937 nan 8.150 nan 0.000 0.446 153 E N -0.637 119.404 120.200 -0.266 0.000 2.153 153 E HA -0.091 4.259 4.350 0.000 0.000 0.194 153 E C 1.980 178.494 176.600 -0.144 0.000 0.988 153 E CA 1.217 57.515 56.400 -0.170 0.000 0.811 153 E CB -0.283 29.345 29.700 -0.119 0.000 0.746 153 E HN 0.693 nan 8.360 nan 0.000 0.466 154 M N -1.087 118.418 119.600 -0.159 0.000 2.319 154 M HA -0.094 4.386 4.480 0.000 0.000 0.265 154 M C 0.375 176.498 176.300 -0.295 0.000 1.068 154 M CA 0.865 56.037 55.300 -0.214 0.000 1.118 154 M CB 0.141 32.585 32.600 -0.261 0.000 1.395 154 M HN 0.056 nan 8.290 nan 0.000 0.435 155 Y N 1.120 121.369 120.300 -0.085 0.000 2.955 155 Y HA 0.140 4.690 4.550 0.000 0.000 0.386 155 Y C 0.834 176.643 175.900 -0.151 0.000 1.069 155 Y CA -0.434 57.629 58.100 -0.062 0.000 1.764 155 Y CB -0.798 37.697 38.460 0.059 0.000 1.646 155 Y HN 0.071 nan 8.280 nan 0.000 0.486 156 T N -4.715 109.801 114.554 -0.063 0.000 2.942 156 T HA 0.326 4.676 4.350 0.000 0.000 0.289 156 T C 1.014 175.661 174.700 -0.089 0.000 1.044 156 T CA -1.111 60.929 62.100 -0.099 0.000 1.023 156 T CB 1.885 70.697 68.868 -0.094 0.000 1.123 156 T HN 0.133 nan 8.240 nan 0.000 0.512 157 K N 0.371 120.711 120.400 -0.099 0.000 2.218 157 K HA -0.083 4.237 4.320 0.000 0.000 0.205 157 K C 1.621 178.242 176.600 0.034 0.000 1.046 157 K CA 1.750 58.021 56.287 -0.027 0.000 0.933 157 K CB -0.302 32.194 32.500 -0.006 0.000 0.728 157 K HN 0.853 nan 8.250 nan 0.000 0.454 158 T N -2.867 111.687 114.554 0.002 0.000 3.182 158 T HA 0.238 4.588 4.350 0.000 0.000 0.277 158 T C 0.575 175.273 174.700 -0.002 0.000 1.013 158 T CA -0.546 61.560 62.100 0.011 0.000 0.900 158 T CB 0.804 69.672 68.868 -0.001 0.000 1.098 158 T HN 0.094 nan 8.240 nan 0.000 0.543 159 G N 1.005 109.796 108.800 -0.015 0.000 2.477 159 G HA2 0.459 4.419 3.960 0.000 0.000 0.304 159 G HA3 0.459 4.419 3.960 0.000 0.000 0.304 159 G C 1.190 176.084 174.900 -0.011 0.000 1.175 159 G CA -0.230 44.848 45.100 -0.037 0.000 0.907 159 G HN 0.398 nan 8.290 nan 0.000 0.509 160 V N -0.963 118.936 119.914 -0.025 0.000 2.469 160 V HA -0.164 3.956 4.120 0.000 0.000 0.251 160 V C 1.849 177.979 176.094 0.060 0.000 1.064 160 V CA 1.924 64.231 62.300 0.012 0.000 1.066 160 V CB -0.516 31.306 31.823 -0.002 0.000 0.667 160 V HN 0.507 nan 8.190 nan 0.000 0.461 161 N N 1.180 119.878 118.700 -0.004 0.000 2.422 161 N HA 0.307 5.047 4.740 0.000 0.000 0.181 161 N C 1.090 176.768 175.510 0.279 0.000 1.080 161 N CA 1.109 54.240 53.050 0.135 0.000 0.893 161 N CB 0.514 38.779 38.487 -0.368 0.000 0.973 161 N HN 0.916 nan 8.380 nan 0.000 0.456 162 G N 0.778 109.675 108.800 0.161 0.000 2.756 162 G HA2 -0.221 3.739 3.960 0.000 0.000 0.678 162 G HA3 -0.221 3.739 3.960 0.000 0.000 0.678 162 G C -0.956 173.916 174.900 -0.047 0.000 1.349 162 G CA -0.606 44.615 45.100 0.203 0.000 0.847 162 G HN 0.207 nan 8.290 nan 0.000 0.548 163 D N 0.136 120.160 120.400 -0.628 0.000 2.455 163 D HA 0.299 4.939 4.640 0.000 0.000 0.241 163 D C 2.109 178.148 176.300 -0.436 0.000 1.138 163 D CA 0.710 54.307 54.000 -0.672 0.000 0.877 163 D CB 1.047 41.179 40.800 -1.114 0.000 1.187 163 D HN 0.794 nan 8.370 nan 0.000 0.451 164 S N 4.403 119.967 115.700 -0.228 0.000 2.400 164 S HA -0.204 4.266 4.470 0.000 0.000 0.232 164 S C 1.666 175.772 174.600 -0.823 0.000 1.025 164 S CA 0.706 58.590 58.200 -0.526 0.000 0.993 164 S CB -0.107 62.906 63.200 -0.313 0.000 0.808 164 S HN 0.560 nan 8.310 nan 0.000 0.478 165 R N -0.311 119.915 120.500 -0.455 0.000 2.159 165 R HA -0.058 4.282 4.340 0.000 0.000 0.237 165 R C 1.883 178.258 176.300 0.124 0.000 1.131 165 R CA 1.406 57.374 56.100 -0.221 0.000 0.982 165 R CB -0.521 29.553 30.300 -0.377 0.000 0.868 165 R HN 0.477 nan 8.270 nan 0.000 0.453 166 Y N 0.522 120.836 120.300 0.023 0.000 2.145 166 Y HA -0.221 4.330 4.550 0.000 0.000 0.286 166 Y C 2.096 178.212 175.900 0.359 0.000 1.145 166 Y CA 0.733 59.009 58.100 0.294 0.000 1.148 166 Y CB -1.005 37.639 38.460 0.306 0.000 0.981 166 Y HN 0.117 nan 8.280 nan 0.000 0.507 167 F N -1.484 118.730 119.950 0.440 0.000 2.615 167 F HA 0.130 4.657 4.527 0.000 0.000 0.297 167 F C 1.516 177.536 175.800 0.367 0.000 1.124 167 F CA 0.312 58.534 58.000 0.371 0.000 1.451 167 F CB -1.474 37.607 39.000 0.136 0.000 1.103 167 F HN -0.092 nan 8.300 nan 0.000 0.569 168 L N -0.320 121.032 121.223 0.215 0.000 2.291 168 L HA -0.137 4.203 4.340 0.000 0.000 0.214 168 L C 2.550 179.702 176.870 0.471 0.000 1.120 168 L CA 0.673 55.744 54.840 0.385 0.000 0.799 168 L CB -0.813 41.424 42.059 0.296 0.000 0.925 168 L HN 0.519 nan 8.230 nan 0.000 0.446 169 W N 3.087 124.518 121.300 0.219 0.000 2.302 169 W HA -0.205 4.455 4.660 0.000 0.000 0.320 169 W C -0.823 175.761 176.519 0.109 0.000 1.241 169 W CA 1.854 59.164 57.345 -0.059 0.000 1.264 169 W CB -1.369 28.139 29.460 0.080 0.000 1.154 169 W HN 0.122 nan 8.180 nan 0.000 0.483 170 P HA -0.151 nan 4.420 nan 0.000 0.218 170 P C 1.870 179.158 177.300 -0.019 0.000 1.149 170 P CA 1.886 65.003 63.100 0.029 0.000 0.817 170 P CB -0.343 31.459 31.700 0.170 0.000 0.785 171 L N -1.214 120.053 121.223 0.074 0.000 2.084 171 L HA -0.078 4.262 4.340 0.000 0.000 0.202 171 L C 2.646 179.518 176.870 0.004 0.000 1.074 171 L CA 1.335 56.184 54.840 0.015 0.000 0.757 171 L CB -0.958 41.145 42.059 0.073 0.000 0.918 171 L HN -0.074 nan 8.230 nan 0.000 0.444 172 Q N -1.057 118.798 119.800 0.091 0.000 2.049 172 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 172 Q C 2.058 178.120 176.000 0.103 0.000 0.971 172 Q CA 1.689 57.558 55.803 0.109 0.000 0.833 172 Q CB -0.032 28.844 28.738 0.230 0.000 0.896 172 Q HN 0.501 nan 8.270 nan 0.000 0.434 173 H N -0.520 118.456 119.070 -0.157 0.000 2.320 173 H HA 0.078 4.634 4.556 0.000 0.000 0.309 173 H C 1.994 177.221 175.328 -0.168 0.000 1.057 173 H CA 1.500 57.397 56.048 -0.251 0.000 1.374 173 H CB -0.284 28.857 29.762 -1.036 0.000 1.421 173 H HN 0.224 nan 8.280 nan 0.000 0.532 174 G N -1.326 107.269 108.800 -0.341 0.000 2.448 174 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 174 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 174 G C 1.209 175.965 174.900 -0.239 0.000 1.127 174 G CA 1.416 46.342 45.100 -0.292 0.000 0.766 174 G HN 0.486 nan 8.290 nan 0.000 0.552 175 T N 0.129 114.613 114.554 -0.116 0.000 3.205 175 T HA 0.189 4.540 4.350 0.000 0.000 0.238 175 T C 2.369 177.142 174.700 0.121 0.000 0.974 175 T CA 0.037 62.114 62.100 -0.039 0.000 1.246 175 T CB -0.214 68.614 68.868 -0.066 0.000 1.007 175 T HN 0.059 nan 8.240 nan 0.000 0.414 176 L N 0.690 121.983 121.223 0.117 0.000 1.994 176 L HA -0.089 4.251 4.340 0.000 0.000 0.208 176 L C 2.645 179.756 176.870 0.402 0.000 1.071 176 L CA 1.799 56.803 54.840 0.275 0.000 0.745 176 L CB -0.735 41.367 42.059 0.071 0.000 0.892 176 L HN 0.465 nan 8.230 nan 0.000 0.431 177 H N -0.672 118.487 119.070 0.148 0.000 2.387 177 H HA -0.251 4.306 4.556 0.000 0.000 0.299 177 H C 2.267 177.662 175.328 0.112 0.000 1.090 177 H CA 1.495 57.628 56.048 0.142 0.000 1.332 177 H CB 0.100 29.922 29.762 0.099 0.000 1.386 177 H HN 0.253 nan 8.280 nan 0.000 0.516 178 F N 0.857 120.714 119.950 -0.155 0.000 2.161 178 F HA -0.219 4.308 4.527 0.000 0.000 0.300 178 F C 2.102 177.756 175.800 -0.244 0.000 1.089 178 F CA 1.315 58.969 58.000 -0.577 0.000 1.282 178 F CB -0.385 38.202 39.000 -0.689 0.000 1.010 178 F HN 0.224 nan 8.300 nan 0.000 0.485 179 C N 0.590 119.939 119.300 0.083 0.000 2.576 179 C HA 0.395 4.856 4.460 0.000 0.000 0.267 179 C C 1.957 176.867 174.990 -0.133 0.000 1.364 179 C CA 0.714 59.747 59.018 0.024 0.000 1.723 179 C CB -1.168 26.673 27.740 0.168 0.000 1.778 179 C HN 0.882 nan 8.230 nan 0.000 0.572 180 G N -0.225 108.552 108.800 -0.039 0.000 2.176 180 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 180 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 180 G C -0.003 174.894 174.900 -0.005 0.000 0.986 180 G CA -0.474 44.594 45.100 -0.054 0.000 0.643 180 G HN 0.385 nan 8.290 nan 0.000 0.522 181 F N 1.657 121.657 119.950 0.082 0.000 2.506 181 F HA 0.482 5.010 4.527 0.000 0.000 0.351 181 F C 1.111 176.931 175.800 0.033 0.000 1.136 181 F CA 0.010 58.055 58.000 0.075 0.000 1.298 181 F CB 0.711 39.778 39.000 0.112 0.000 1.145 181 F HN -0.218 nan 8.300 nan 0.000 0.593 182 K N 2.580 123.124 120.400 0.239 0.000 2.227 182 K HA 0.373 4.693 4.320 0.000 0.000 0.280 182 K C -0.875 175.769 176.600 0.073 0.000 1.041 182 K CA -0.459 55.875 56.287 0.079 0.000 0.905 182 K CB 1.458 33.992 32.500 0.056 0.000 1.068 182 K HN 0.281 nan 8.250 nan 0.000 0.470 183 V N 5.519 125.414 119.914 -0.031 0.000 2.364 183 V HA 0.249 4.370 4.120 0.000 0.000 0.272 183 V C 0.693 176.719 176.094 -0.113 0.000 1.036 183 V CA -0.734 61.526 62.300 -0.067 0.000 0.880 183 V CB 0.622 32.377 31.823 -0.114 0.000 0.991 183 V HN 0.542 nan 8.190 nan 0.000 0.460 184 L N 3.612 124.792 121.223 -0.071 0.000 2.453 184 L HA 0.517 4.857 4.340 0.000 0.000 0.261 184 L C 1.109 177.925 176.870 -0.090 0.000 1.179 184 L CA -0.329 54.467 54.840 -0.074 0.000 0.813 184 L CB 0.562 42.589 42.059 -0.052 0.000 1.110 184 L HN 0.736 nan 8.230 nan 0.000 0.466 185 A N 3.178 125.959 122.820 -0.065 0.000 2.540 185 A HA 0.243 4.564 4.320 0.000 0.000 0.239 185 A C -2.080 175.507 177.584 0.005 0.000 1.061 185 A CA -0.805 51.218 52.037 -0.024 0.000 0.758 185 A CB -0.766 18.267 19.000 0.055 0.000 0.991 185 A HN 0.454 nan 8.150 nan 0.000 0.502 186 P HA 0.136 nan 4.420 nan 0.000 0.271 186 P C -0.799 176.475 177.300 -0.043 0.000 1.218 186 P CA -0.115 62.980 63.100 -0.008 0.000 0.780 186 P CB 0.691 32.399 31.700 0.014 0.000 0.901 187 Q N 2.244 121.962 119.800 -0.136 0.000 2.368 187 Q HA 0.435 4.775 4.340 0.000 0.000 0.256 187 Q C -0.966 174.838 176.000 -0.328 0.000 0.980 187 Q CA -0.136 55.539 55.803 -0.213 0.000 0.887 187 Q CB -0.066 28.419 28.738 -0.422 0.000 1.221 187 Q HN 0.352 nan 8.270 nan 0.000 0.458 188 I N 2.892 123.275 120.570 -0.311 0.000 2.355 188 I HA 0.326 4.496 4.170 0.000 0.000 0.288 188 I C -0.490 175.312 176.117 -0.525 0.000 0.999 188 I CA -0.715 60.270 61.300 -0.525 0.000 1.163 188 I CB 1.921 39.472 38.000 -0.749 0.000 1.316 188 I HN 0.480 nan 8.210 nan 0.000 0.454 189 S N 6.494 121.932 115.700 -0.437 0.000 2.466 189 S HA 0.451 4.921 4.470 0.000 0.000 0.313 189 S C -0.324 174.122 174.600 -0.256 0.000 1.078 189 S CA -0.504 57.576 58.200 -0.199 0.000 1.115 189 S CB -0.100 63.146 63.200 0.077 0.000 1.006 189 S HN 0.246 nan 8.310 nan 0.000 0.487 190 F N 2.124 122.038 119.950 -0.058 0.000 2.495 190 F HA 0.361 4.888 4.527 0.000 0.000 0.365 190 F C 1.257 177.008 175.800 -0.083 0.000 1.090 190 F CA -0.415 57.556 58.000 -0.049 0.000 1.235 190 F CB 0.212 39.210 39.000 -0.003 0.000 1.119 190 F HN 0.747 nan 8.300 nan 0.000 0.562 191 A N 4.368 127.263 122.820 0.124 0.000 2.364 191 A HA -0.202 4.119 4.320 0.000 0.000 0.288 191 A C -1.436 176.075 177.584 -0.122 0.000 1.433 191 A CA 0.381 52.429 52.037 0.019 0.000 0.757 191 A CB -1.515 17.525 19.000 0.067 0.000 1.098 191 A HN 0.613 nan 8.150 nan 0.000 0.380 192 P HA -0.160 nan 4.420 nan 0.000 0.220 192 P C 1.013 178.115 177.300 -0.330 0.000 1.148 192 P CA 1.512 64.277 63.100 -0.559 0.000 0.803 192 P CB 0.080 30.978 31.700 -1.337 0.000 0.782 193 E N -0.371 119.717 120.200 -0.187 0.000 2.208 193 E HA -0.034 4.316 4.350 0.000 0.000 0.193 193 E C 2.051 178.608 176.600 -0.072 0.000 0.988 193 E CA 0.656 56.996 56.400 -0.100 0.000 0.828 193 E CB -0.287 29.384 29.700 -0.048 0.000 0.763 193 E HN 0.339 nan 8.360 nan 0.000 0.478 194 I N 0.749 121.277 120.570 -0.069 0.000 3.228 194 I HA 0.040 4.210 4.170 0.000 0.000 0.279 194 I C 1.173 177.261 176.117 -0.049 0.000 1.221 194 I CA -0.382 60.892 61.300 -0.044 0.000 1.458 194 I CB 0.129 38.113 38.000 -0.026 0.000 1.105 194 I HN -0.038 nan 8.210 nan 0.000 0.445 195 A N 1.115 123.889 122.820 -0.077 0.000 2.406 195 A HA 0.324 4.644 4.320 0.000 0.000 0.243 195 A C 0.721 178.274 177.584 -0.052 0.000 1.082 195 A CA -0.163 51.834 52.037 -0.068 0.000 0.786 195 A CB 0.130 19.068 19.000 -0.103 0.000 1.029 195 A HN 0.357 nan 8.150 nan 0.000 0.495 196 S N 0.198 115.880 115.700 -0.030 0.000 2.614 196 S HA 0.195 4.665 4.470 0.000 0.000 0.265 196 S C 0.637 175.232 174.600 -0.009 0.000 1.303 196 S CA 0.042 58.233 58.200 -0.015 0.000 1.000 196 S CB 0.644 63.840 63.200 -0.006 0.000 0.935 196 S HN 0.698 nan 8.310 nan 0.000 0.551 197 E N 0.854 121.056 120.200 0.004 0.000 2.118 197 E HA -0.184 4.166 4.350 0.000 0.000 0.195 197 E C 1.858 178.478 176.600 0.033 0.000 0.992 197 E CA 1.471 57.884 56.400 0.021 0.000 0.804 197 E CB -0.143 29.570 29.700 0.023 0.000 0.741 197 E HN 0.752 nan 8.360 nan 0.000 0.458 198 E N 0.782 120.997 120.200 0.024 0.000 2.106 198 E HA -0.170 4.180 4.350 0.000 0.000 0.192 198 E C 1.927 178.549 176.600 0.036 0.000 0.984 198 E CA 0.801 57.219 56.400 0.029 0.000 0.806 198 E CB 0.000 29.712 29.700 0.020 0.000 0.750 198 E HN 0.314 nan 8.360 nan 0.000 0.458 199 E N 0.550 120.765 120.200 0.024 0.000 2.150 199 E HA -0.115 4.235 4.350 0.000 0.000 0.193 199 E C 2.138 178.765 176.600 0.045 0.000 0.985 199 E CA 0.458 56.874 56.400 0.026 0.000 0.814 199 E CB 0.059 29.761 29.700 0.003 0.000 0.752 199 E HN 0.132 nan 8.360 nan 0.000 0.466 200 R N 0.703 121.229 120.500 0.044 0.000 2.062 200 R HA -0.039 4.302 4.340 0.000 0.000 0.229 200 R C 2.158 178.598 176.300 0.232 0.000 1.128 200 R CA 0.781 56.953 56.100 0.121 0.000 0.960 200 R CB 0.001 30.353 30.300 0.085 0.000 0.855 200 R HN -0.044 nan 8.270 nan 0.000 0.432 201 K N -0.023 120.462 120.400 0.142 0.000 2.147 201 K HA -0.067 4.253 4.320 0.000 0.000 0.205 201 K C 2.028 178.692 176.600 0.106 0.000 1.049 201 K CA 1.358 57.713 56.287 0.113 0.000 0.936 201 K CB -0.622 31.920 32.500 0.070 0.000 0.722 201 K HN 0.313 nan 8.250 nan 0.000 0.446 202 G N 0.960 109.818 108.800 0.097 0.000 2.418 202 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 202 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 202 G C 1.616 176.585 174.900 0.115 0.000 1.158 202 G CA 0.594 45.746 45.100 0.086 0.000 0.771 202 G HN 0.194 nan 8.290 nan 0.000 0.545 203 M N -0.023 119.676 119.600 0.164 0.000 2.254 203 M HA 0.005 4.486 4.480 0.000 0.000 0.265 203 M C 2.634 179.057 176.300 0.205 0.000 1.066 203 M CA 0.635 56.060 55.300 0.208 0.000 1.123 203 M CB -0.076 32.710 32.600 0.310 0.000 1.388 203 M HN 0.104 nan 8.290 nan 0.000 0.425 204 V N 0.326 120.350 119.914 0.184 0.000 2.358 204 V HA -0.216 3.904 4.120 0.000 0.000 0.246 204 V C 2.599 178.764 176.094 0.119 0.000 1.047 204 V CA 1.958 64.310 62.300 0.086 0.000 1.035 204 V CB -1.038 30.797 31.823 0.020 0.000 0.658 204 V HN 0.494 nan 8.190 nan 0.000 0.452 205 A N -0.018 122.859 122.820 0.095 0.000 1.933 205 A HA -0.087 4.233 4.320 0.000 0.000 0.218 205 A C 2.418 180.047 177.584 0.075 0.000 1.175 205 A CA 1.930 54.006 52.037 0.064 0.000 0.628 205 A CB -0.714 18.316 19.000 0.050 0.000 0.814 205 A HN 0.555 nan 8.150 nan 0.000 0.444 206 A N -1.249 121.637 122.820 0.109 0.000 1.933 206 A HA -0.188 4.132 4.320 0.000 0.000 0.218 206 A C 2.126 179.812 177.584 0.170 0.000 1.175 206 A CA 1.314 53.420 52.037 0.114 0.000 0.628 206 A CB -0.903 18.168 19.000 0.119 0.000 0.814 206 A HN 0.874 nan 8.150 nan 0.000 0.444 207 W N 0.317 121.592 121.300 -0.041 0.000 2.379 207 W HA -0.154 4.506 4.660 0.000 0.000 0.307 207 W C 2.494 178.967 176.519 -0.077 0.000 1.200 207 W CA 1.500 58.803 57.345 -0.071 0.000 1.297 207 W CB -0.197 29.203 29.460 -0.100 0.000 1.140 207 W HN 0.394 nan 8.180 nan 0.000 0.507 208 S N 0.633 116.284 115.700 -0.083 0.000 2.359 208 S HA -0.286 4.184 4.470 0.000 0.000 0.224 208 S C 1.779 176.264 174.600 -0.192 0.000 1.035 208 S CA 1.959 60.023 58.200 -0.227 0.000 1.018 208 S CB -0.496 62.641 63.200 -0.105 0.000 0.876 208 S HN 0.438 nan 8.310 nan 0.000 0.448 209 Q N 0.168 119.914 119.800 -0.090 0.000 2.084 209 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 209 Q C 2.472 178.414 176.000 -0.097 0.000 0.978 209 Q CA 1.459 57.220 55.803 -0.071 0.000 0.844 209 Q CB -0.263 28.463 28.738 -0.021 0.000 0.898 209 Q HN 0.531 nan 8.270 nan 0.000 0.426 210 R N 0.905 121.350 120.500 -0.093 0.000 2.081 210 R HA -0.136 4.204 4.340 0.000 0.000 0.235 210 R C 2.097 178.253 176.300 -0.239 0.000 1.131 210 R CA 1.033 57.070 56.100 -0.105 0.000 0.960 210 R CB -0.198 30.104 30.300 0.003 0.000 0.856 210 R HN 0.234 nan 8.270 nan 0.000 0.436 211 L N 0.696 121.673 121.223 -0.410 0.000 2.191 211 L HA -0.170 4.170 4.340 0.000 0.000 0.212 211 L C 2.522 179.211 176.870 -0.302 0.000 1.103 211 L CA 1.205 55.747 54.840 -0.497 0.000 0.769 211 L CB -0.357 41.287 42.059 -0.692 0.000 0.908 211 L HN 0.345 nan 8.230 nan 0.000 0.438 212 Q N -0.431 119.249 119.800 -0.201 0.000 2.135 212 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 212 Q C 1.433 177.397 176.000 -0.060 0.000 0.981 212 Q CA 1.948 57.690 55.803 -0.101 0.000 0.856 212 Q CB -0.084 28.610 28.738 -0.074 0.000 0.902 212 Q HN 0.589 nan 8.270 nan 0.000 0.425 213 T N -2.699 111.800 114.554 -0.092 0.000 3.266 213 T HA 0.198 4.548 4.350 0.000 0.000 0.278 213 T C 1.115 175.742 174.700 -0.121 0.000 1.010 213 T CA -0.356 61.712 62.100 -0.053 0.000 0.909 213 T CB 0.096 68.947 68.868 -0.029 0.000 1.122 213 T HN 0.017 nan 8.240 nan 0.000 0.536 214 I N 0.797 121.192 120.570 -0.292 0.000 2.335 214 I HA 0.009 4.179 4.170 0.000 0.000 0.251 214 I C 1.341 177.189 176.117 -0.449 0.000 1.129 214 I CA 1.179 62.199 61.300 -0.466 0.000 1.402 214 I CB -0.256 37.291 38.000 -0.755 0.000 1.069 214 I HN 0.474 nan 8.210 nan 0.000 0.424 215 W N 0.233 121.512 121.300 -0.035 0.000 2.825 215 W HA -0.010 4.651 4.660 0.000 0.000 0.243 215 W C 1.912 178.423 176.519 -0.014 0.000 1.293 215 W CA -0.131 57.201 57.345 -0.021 0.000 1.403 215 W CB -0.241 29.205 29.460 -0.024 0.000 1.134 215 W HN -0.111 nan 8.180 nan 0.000 0.666 216 K N 0.743 121.212 120.400 0.115 0.000 2.379 216 K HA 0.098 4.418 4.320 0.000 0.000 0.194 216 K C 0.204 176.827 176.600 0.039 0.000 1.031 216 K CA 0.436 56.768 56.287 0.076 0.000 1.037 216 K CB -0.140 32.389 32.500 0.048 0.000 0.824 216 K HN 0.309 nan 8.250 nan 0.000 0.516 217 E N 1.554 121.758 120.200 0.006 0.000 2.383 217 E HA 0.060 4.410 4.350 0.000 0.000 0.264 217 E C -0.136 176.469 176.600 0.008 0.000 1.050 217 E CA 0.016 56.412 56.400 -0.007 0.000 0.896 217 E CB 0.784 30.457 29.700 -0.045 0.000 0.982 217 E HN -0.027 nan 8.360 nan 0.000 0.424 218 E N 2.747 122.950 120.200 0.005 0.000 2.214 218 E HA 0.275 4.625 4.350 0.000 0.000 0.274 218 E C -2.087 174.503 176.600 -0.017 0.000 0.977 218 E CA -1.944 54.459 56.400 0.005 0.000 0.827 218 E CB 1.239 30.945 29.700 0.009 0.000 1.130 218 E HN 0.357 nan 8.360 nan 0.000 0.394 219 P HA 0.158 nan 4.420 nan 0.000 0.272 219 P C 0.297 177.532 177.300 -0.108 0.000 1.240 219 P CA -0.269 62.789 63.100 -0.068 0.000 0.791 219 P CB 0.569 32.232 31.700 -0.062 0.000 0.978 220 I N -1.298 119.151 120.570 -0.202 0.000 2.945 220 I HA 0.384 4.555 4.170 0.000 0.000 0.292 220 I C -2.120 173.818 176.117 -0.299 0.000 1.093 220 I CA -2.457 58.658 61.300 -0.307 0.000 1.336 220 I CB -0.061 37.503 38.000 -0.726 0.000 1.435 220 I HN 0.140 nan 8.210 nan 0.000 0.593 221 P HA 0.140 nan 4.420 nan 0.000 0.288 221 P C -0.738 176.465 177.300 -0.161 0.000 1.363 221 P CA -0.327 62.703 63.100 -0.117 0.000 0.837 221 P CB 0.847 32.568 31.700 0.033 0.000 0.981 222 C N 5.396 124.590 119.300 -0.177 0.000 2.365 222 C HA 0.314 4.774 4.460 0.000 0.000 0.412 222 C C 0.943 176.132 174.990 0.332 0.000 1.023 222 C CA 0.335 59.359 59.018 0.010 0.000 1.287 222 C CB -2.253 25.423 27.740 -0.107 0.000 1.675 222 C HN 0.706 nan 8.230 nan 0.000 0.520 223 T N 0.464 115.231 114.554 0.355 0.000 2.907 223 T HA 0.633 4.983 4.350 0.000 0.000 0.290 223 T C 0.944 175.909 174.700 0.441 0.000 1.066 223 T CA -0.041 62.244 62.100 0.307 0.000 1.012 223 T CB 1.594 70.515 68.868 0.088 0.000 1.184 223 T HN 0.393 nan 8.240 nan 0.000 0.522 224 A N -0.240 122.728 122.820 0.248 0.000 1.972 224 A HA -0.034 4.286 4.320 0.000 0.000 0.219 224 A C 1.986 179.711 177.584 0.236 0.000 1.169 224 A CA 1.540 53.642 52.037 0.108 0.000 0.635 224 A CB -1.473 17.621 19.000 0.157 0.000 0.810 224 A HN 1.011 nan 8.150 nan 0.000 0.446 225 H N -3.235 115.929 119.070 0.156 0.000 2.321 225 H HA -0.210 4.346 4.556 0.000 0.000 0.300 225 H C 1.988 177.376 175.328 0.102 0.000 1.087 225 H CA 1.336 57.459 56.048 0.124 0.000 1.319 225 H CB -0.201 29.634 29.762 0.123 0.000 1.379 225 H HN 0.769 nan 8.280 nan 0.000 0.501 226 W N 1.867 123.233 121.300 0.110 0.000 2.338 226 W HA -0.210 4.450 4.660 0.000 0.000 0.304 226 W C 1.986 178.396 176.519 -0.181 0.000 1.212 226 W CA 1.994 59.314 57.345 -0.042 0.000 1.264 226 W CB -0.211 29.193 29.460 -0.093 0.000 1.142 226 W HN 0.230 nan 8.180 nan 0.000 0.512 227 H N -2.048 117.053 119.070 0.051 0.000 2.343 227 H HA -0.009 4.547 4.556 0.000 0.000 0.303 227 H C 1.329 176.372 175.328 -0.475 0.000 1.068 227 H CA 2.195 58.038 56.048 -0.342 0.000 1.359 227 H CB -0.663 28.669 29.762 -0.717 0.000 1.402 227 H HN 0.071 nan 8.280 nan 0.000 0.515 228 F N -0.024 120.038 119.950 0.187 0.000 2.664 228 F HA 0.317 4.844 4.527 0.000 0.000 0.303 228 F C 1.804 177.644 175.800 0.067 0.000 1.092 228 F CA 0.182 58.256 58.000 0.124 0.000 1.305 228 F CB -0.425 38.536 39.000 -0.064 0.000 1.054 228 F HN 0.237 nan 8.300 nan 0.000 0.565 229 G N 0.612 109.460 108.800 0.081 0.000 2.596 229 G HA2 -0.328 3.632 3.960 0.000 0.000 0.334 229 G HA3 -0.328 3.632 3.960 0.000 0.000 0.334 229 G C 0.200 175.114 174.900 0.022 0.000 1.351 229 G CA 0.605 45.711 45.100 0.010 0.000 0.965 229 G HN 0.460 nan 8.290 nan 0.000 0.533 230 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 230 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 230 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 230 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481