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 1xi2_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 0.000 177.516 177.584 -0.114 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 G N 1.709 110.418 108.800 -0.152 0.000 2.915 2 G HA2 0.180 4.142 3.960 0.005 0.000 0.337 2 G HA3 0.180 4.142 3.960 0.005 0.000 0.337 2 G C -0.750 173.989 174.900 -0.268 0.000 1.477 2 G CA 0.013 44.997 45.100 -0.194 0.000 0.916 2 G HN 1.058 nan 8.290 nan 0.000 0.550 3 K N 0.259 120.466 120.400 -0.321 0.000 2.426 3 K HA 0.516 4.839 4.320 0.005 0.000 0.251 3 K C -0.266 176.254 176.600 -0.134 0.000 0.941 3 K CA -0.772 55.289 56.287 -0.377 0.000 0.808 3 K CB 2.316 34.210 32.500 -1.011 0.000 1.265 3 K HN 0.614 nan 8.250 nan 0.000 0.432 4 K N 1.258 121.642 120.400 -0.027 0.000 2.244 4 K HA 0.571 4.894 4.320 0.005 0.000 0.260 4 K C -0.680 176.008 176.600 0.146 0.000 0.951 4 K CA -0.874 55.447 56.287 0.056 0.000 0.826 4 K CB 1.968 34.497 32.500 0.049 0.000 1.108 4 K HN 0.174 nan 8.250 nan 0.000 0.433 5 V N 3.659 123.657 119.914 0.140 0.000 2.656 5 V HA 0.387 4.509 4.120 0.005 0.000 0.307 5 V C -1.109 175.024 176.094 0.066 0.000 1.051 5 V CA -1.040 61.344 62.300 0.140 0.000 0.893 5 V CB 1.770 33.684 31.823 0.150 0.000 0.999 5 V HN 0.560 nan 8.190 nan 0.000 0.426 6 L N 5.904 127.146 121.223 0.032 0.000 2.333 6 L HA 0.751 5.094 4.340 0.005 0.000 0.280 6 L C -1.038 175.759 176.870 -0.122 0.000 1.004 6 L CA -0.012 54.818 54.840 -0.017 0.000 0.820 6 L CB 1.414 43.485 42.059 0.020 0.000 1.247 6 L HN 0.525 nan 8.230 nan 0.000 0.416 7 I N 6.042 126.541 120.570 -0.120 0.000 2.355 7 I HA 0.361 4.534 4.170 0.005 0.000 0.288 7 I C -0.461 175.531 176.117 -0.208 0.000 0.999 7 I CA -0.376 60.828 61.300 -0.161 0.000 1.163 7 I CB 1.741 39.700 38.000 -0.070 0.000 1.316 7 I HN 0.252 nan 8.210 nan 0.000 0.454 8 V N 7.308 126.984 119.914 -0.398 0.000 2.348 8 V HA 0.226 4.348 4.120 0.005 0.000 0.270 8 V C -0.700 175.299 176.094 -0.160 0.000 1.037 8 V CA -0.720 61.306 62.300 -0.457 0.000 0.872 8 V CB 0.418 31.663 31.823 -0.964 0.000 1.002 8 V HN 0.525 nan 8.190 nan 0.000 0.464 9 Y N 4.535 124.722 120.300 -0.189 0.000 2.331 9 Y HA 0.697 5.249 4.550 0.004 0.000 0.338 9 Y C 0.144 176.035 175.900 -0.016 0.000 0.992 9 Y CA -1.119 56.948 58.100 -0.055 0.000 1.121 9 Y CB 1.641 40.090 38.460 -0.019 0.000 1.184 9 Y HN 0.589 nan 8.280 nan 0.000 0.469 10 A N 6.710 129.292 122.820 -0.397 0.000 2.978 10 A HA 0.402 4.725 4.320 0.005 0.000 0.341 10 A C -1.500 175.974 177.584 -0.183 0.000 1.105 10 A CA -0.325 51.511 52.037 -0.336 0.000 0.819 10 A CB -0.268 18.584 19.000 -0.247 0.000 1.080 10 A HN 0.831 nan 8.150 nan 0.000 0.476 11 H N 0.547 119.333 119.070 -0.474 0.000 2.974 11 H HA 0.277 4.836 4.556 0.004 0.000 0.366 11 H C -0.015 175.166 175.328 -0.246 0.000 1.155 11 H CA -0.255 55.628 56.048 -0.274 0.000 1.186 11 H CB 1.937 31.549 29.762 -0.250 0.000 1.799 11 H HN 0.475 nan 8.280 nan 0.000 0.541 12 Q N 1.407 120.929 119.800 -0.464 0.000 2.311 12 Q HA -0.014 4.329 4.340 0.005 0.000 0.203 12 Q C -0.015 176.018 176.000 0.055 0.000 0.954 12 Q CA 0.764 56.340 55.803 -0.380 0.000 0.885 12 Q CB 0.480 28.860 28.738 -0.596 0.000 0.963 12 Q HN 0.353 nan 8.270 nan 0.000 0.471 13 E N 0.169 120.577 120.200 0.347 0.000 2.129 13 E HA 0.201 4.553 4.350 0.005 0.000 0.268 13 E C -2.184 174.511 176.600 0.159 0.000 0.900 13 E CA -2.688 53.838 56.400 0.210 0.000 0.755 13 E CB 1.292 31.105 29.700 0.187 0.000 1.117 13 E HN -0.200 nan 8.360 nan 0.000 0.410 14 P HA -0.132 nan 4.420 nan 0.000 0.218 14 P C 0.058 177.373 177.300 0.026 0.000 1.148 14 P CA 1.365 64.520 63.100 0.093 0.000 0.822 14 P CB 0.263 32.004 31.700 0.068 0.000 0.784 15 K N -0.301 120.112 120.400 0.021 0.000 2.487 15 K HA 0.077 4.400 4.320 0.005 0.000 0.192 15 K C 0.944 177.535 176.600 -0.016 0.000 1.027 15 K CA 0.056 56.345 56.287 0.003 0.000 1.054 15 K CB -0.190 32.321 32.500 0.018 0.000 0.824 15 K HN 0.257 nan 8.250 nan 0.000 0.510 16 S N -0.198 115.458 115.700 -0.073 0.000 2.596 16 S HA 0.022 4.495 4.470 0.005 0.000 0.260 16 S C 0.913 175.465 174.600 -0.080 0.000 1.336 16 S CA -0.696 57.411 58.200 -0.156 0.000 0.993 16 S CB 0.385 63.185 63.200 -0.667 0.000 0.923 16 S HN 0.201 nan 8.310 nan 0.000 0.567 17 F N 1.582 121.433 119.950 -0.166 0.000 2.134 17 F HA -0.074 4.456 4.527 0.004 0.000 0.299 17 F C 2.253 177.986 175.800 -0.111 0.000 1.097 17 F CA 1.793 59.731 58.000 -0.104 0.000 1.264 17 F CB -0.618 38.336 39.000 -0.077 0.000 1.001 17 F HN 0.642 nan 8.300 nan 0.000 0.479 18 N N 0.323 118.978 118.700 -0.075 0.000 2.120 18 N HA -0.150 4.592 4.740 0.005 0.000 0.188 18 N C 2.105 177.625 175.510 0.017 0.000 1.024 18 N CA 1.350 54.377 53.050 -0.039 0.000 0.852 18 N CB -0.775 37.768 38.487 0.094 0.000 1.003 18 N HN 0.460 nan 8.380 nan 0.000 0.424 19 G N 0.302 109.093 108.800 -0.016 0.000 2.418 19 G HA2 -0.193 3.769 3.960 0.005 0.000 0.217 19 G HA3 -0.193 3.769 3.960 0.005 0.000 0.217 19 G C 1.755 176.552 174.900 -0.171 0.000 1.158 19 G CA 0.794 45.859 45.100 -0.060 0.000 0.771 19 G HN 0.247 nan 8.290 nan 0.000 0.545 20 S N 0.365 115.954 115.700 -0.185 0.000 2.383 20 S HA 0.022 4.495 4.470 0.005 0.000 0.227 20 S C 2.285 176.761 174.600 -0.207 0.000 1.026 20 S CA 0.677 58.756 58.200 -0.201 0.000 0.981 20 S CB -0.197 62.862 63.200 -0.235 0.000 0.818 20 S HN 0.312 nan 8.310 nan 0.000 0.472 21 L N 1.337 122.388 121.223 -0.287 0.000 2.093 21 L HA -0.072 4.271 4.340 0.005 0.000 0.208 21 L C 2.714 179.623 176.870 0.064 0.000 1.085 21 L CA 1.059 55.813 54.840 -0.145 0.000 0.755 21 L CB -0.458 41.355 42.059 -0.409 0.000 0.904 21 L HN 0.230 nan 8.230 nan 0.000 0.435 22 K N 0.601 120.955 120.400 -0.077 0.000 2.057 22 K HA -0.161 4.161 4.320 0.005 0.000 0.206 22 K C 1.725 178.249 176.600 -0.125 0.000 1.050 22 K CA 1.407 57.622 56.287 -0.120 0.000 0.935 22 K CB -0.125 32.096 32.500 -0.466 0.000 0.715 22 K HN 0.304 nan 8.250 nan 0.000 0.439 23 N N 0.860 119.466 118.700 -0.155 0.000 2.188 23 N HA -0.118 4.625 4.740 0.005 0.000 0.184 23 N C 1.901 177.359 175.510 -0.087 0.000 1.018 23 N CA 0.906 53.881 53.050 -0.124 0.000 0.858 23 N CB -0.296 38.119 38.487 -0.119 0.000 0.989 23 N HN -0.009 nan 8.380 nan 0.000 0.426 24 V N 1.486 121.363 119.914 -0.062 0.000 2.427 24 V HA -0.151 3.972 4.120 0.005 0.000 0.248 24 V C 2.366 178.374 176.094 -0.144 0.000 1.051 24 V CA 1.657 63.911 62.300 -0.077 0.000 1.048 24 V CB -0.807 30.998 31.823 -0.030 0.000 0.666 24 V HN 0.276 nan 8.190 nan 0.000 0.456 25 A N -0.288 122.466 122.820 -0.110 0.000 1.898 25 A HA -0.147 4.176 4.320 0.005 0.000 0.216 25 A C 2.387 179.889 177.584 -0.136 0.000 1.181 25 A CA 1.989 53.910 52.037 -0.193 0.000 0.620 25 A CB -0.645 18.352 19.000 -0.006 0.000 0.819 25 A HN 0.321 nan 8.150 nan 0.000 0.442 26 V N 0.764 120.623 119.914 -0.091 0.000 2.295 26 V HA -0.260 3.862 4.120 0.005 0.000 0.246 26 V C 2.233 178.284 176.094 -0.072 0.000 1.049 26 V CA 2.345 64.600 62.300 -0.075 0.000 1.024 26 V CB -0.848 30.930 31.823 -0.076 0.000 0.648 26 V HN 0.510 nan 8.190 nan 0.000 0.447 27 D N -0.291 120.061 120.400 -0.081 0.000 2.092 27 D HA -0.196 4.447 4.640 0.005 0.000 0.193 27 D C 2.206 178.460 176.300 -0.076 0.000 0.994 27 D CA 1.712 55.669 54.000 -0.071 0.000 0.828 27 D CB -0.220 40.537 40.800 -0.071 0.000 0.963 27 D HN 0.485 nan 8.370 nan 0.000 0.450 28 E N 0.718 120.851 120.200 -0.111 0.000 2.047 28 E HA -0.081 4.272 4.350 0.005 0.000 0.191 28 E C 2.265 178.815 176.600 -0.083 0.000 0.987 28 E CA 0.733 57.062 56.400 -0.119 0.000 0.799 28 E CB -0.451 29.130 29.700 -0.199 0.000 0.752 28 E HN 0.243 nan 8.360 nan 0.000 0.449 29 L N 0.012 121.185 121.223 -0.084 0.000 2.093 29 L HA -0.100 4.243 4.340 0.005 0.000 0.208 29 L C 2.630 179.508 176.870 0.013 0.000 1.085 29 L CA 1.273 56.108 54.840 -0.008 0.000 0.755 29 L CB -0.516 41.540 42.059 -0.004 0.000 0.904 29 L HN 0.165 nan 8.230 nan 0.000 0.435 30 S N -0.073 115.618 115.700 -0.015 0.000 2.383 30 S HA -0.207 4.266 4.470 0.005 0.000 0.227 30 S C 2.205 176.798 174.600 -0.011 0.000 1.026 30 S CA 1.116 59.309 58.200 -0.011 0.000 0.981 30 S CB -0.146 63.041 63.200 -0.021 0.000 0.818 30 S HN 0.320 nan 8.310 nan 0.000 0.472 31 R N 0.386 120.874 120.500 -0.020 0.000 2.096 31 R HA -0.036 4.307 4.340 0.005 0.000 0.235 31 R C 2.277 178.572 176.300 -0.008 0.000 1.127 31 R CA 1.636 57.725 56.100 -0.019 0.000 0.968 31 R CB -0.270 30.013 30.300 -0.029 0.000 0.861 31 R HN 0.532 nan 8.270 nan 0.000 0.440 32 Q N -1.180 118.624 119.800 0.006 0.000 2.436 32 Q HA 0.007 4.349 4.340 0.005 0.000 0.209 32 Q C 0.804 176.809 176.000 0.008 0.000 0.965 32 Q CA 0.812 56.630 55.803 0.025 0.000 0.910 32 Q CB 0.466 29.256 28.738 0.087 0.000 0.980 32 Q HN 0.699 nan 8.270 nan 0.000 0.491 33 G N -0.222 108.578 108.800 0.000 0.000 2.159 33 G HA2 -0.250 3.712 3.960 0.005 0.000 0.227 33 G HA3 -0.250 3.712 3.960 0.005 0.000 0.227 33 G C 0.157 175.044 174.900 -0.021 0.000 0.986 33 G CA -0.186 44.905 45.100 -0.016 0.000 0.651 33 G HN 0.348 nan 8.290 nan 0.000 0.523 34 C N 1.122 120.426 119.300 0.005 0.000 2.656 34 C HA 0.607 5.070 4.460 0.005 0.000 0.391 34 C C 1.272 176.270 174.990 0.013 0.000 1.300 34 C CA 0.268 59.293 59.018 0.012 0.000 2.302 34 C CB 0.728 28.537 27.740 0.115 0.000 2.655 34 C HN 0.510 nan 8.230 nan 0.000 0.656 35 T N 2.339 116.899 114.554 0.010 0.000 2.749 35 T HA 0.456 4.808 4.350 0.005 0.000 0.295 35 T C -0.259 174.462 174.700 0.036 0.000 0.936 35 T CA -0.093 62.016 62.100 0.015 0.000 1.060 35 T CB 0.433 69.306 68.868 0.008 0.000 0.904 35 T HN 0.471 nan 8.240 nan 0.000 0.500 36 V N 3.998 123.927 119.914 0.026 0.000 2.540 36 V HA 0.618 4.741 4.120 0.005 0.000 0.302 36 V C 0.052 176.157 176.094 0.018 0.000 1.035 36 V CA -0.790 61.525 62.300 0.025 0.000 0.873 36 V CB 2.245 34.074 31.823 0.010 0.000 0.992 36 V HN 0.928 nan 8.190 nan 0.000 0.428 37 T N 3.415 117.981 114.554 0.019 0.000 2.886 37 T HA 0.673 5.026 4.350 0.005 0.000 0.292 37 T C -0.792 173.910 174.700 0.003 0.000 1.012 37 T CA -0.505 61.608 62.100 0.020 0.000 0.982 37 T CB 1.995 70.888 68.868 0.041 0.000 1.018 37 T HN 0.360 nan 8.240 nan 0.000 0.451 38 V N 2.239 122.155 119.914 0.003 0.000 2.540 38 V HA 0.509 4.632 4.120 0.005 0.000 0.302 38 V C -0.141 175.965 176.094 0.020 0.000 1.035 38 V CA -0.758 61.537 62.300 -0.009 0.000 0.873 38 V CB 2.091 33.897 31.823 -0.029 0.000 0.992 38 V HN 0.954 nan 8.190 nan 0.000 0.428 39 S N 2.965 118.666 115.700 0.001 0.000 2.488 39 S HA 0.211 4.684 4.470 0.005 0.000 0.310 39 S C -0.238 174.385 174.600 0.039 0.000 1.093 39 S CA -0.375 57.833 58.200 0.014 0.000 1.129 39 S CB 0.204 63.379 63.200 -0.041 0.000 0.989 39 S HN 0.810 nan 8.310 nan 0.000 0.479 40 D N 4.165 124.640 120.400 0.125 0.000 2.483 40 D HA 0.151 4.793 4.640 0.005 0.000 0.220 40 D C 1.285 177.670 176.300 0.141 0.000 1.173 40 D CA -0.259 53.886 54.000 0.242 0.000 0.964 40 D CB 0.116 41.077 40.800 0.268 0.000 1.046 40 D HN 0.423 nan 8.370 nan 0.000 0.517 41 L N 2.700 123.927 121.223 0.007 0.000 2.013 41 L HA -0.278 4.064 4.340 0.005 0.000 0.212 41 L C 1.696 178.573 176.870 0.012 0.000 1.073 41 L CA 1.293 56.099 54.840 -0.057 0.000 0.753 41 L CB -0.602 41.287 42.059 -0.284 0.000 0.890 41 L HN 0.439 nan 8.230 nan 0.000 0.432 42 Y N -0.175 120.154 120.300 0.048 0.000 2.242 42 Y HA -0.156 4.397 4.550 0.005 0.000 0.291 42 Y C 2.653 178.609 175.900 0.094 0.000 1.137 42 Y CA 1.078 59.215 58.100 0.062 0.000 1.181 42 Y CB -0.668 37.799 38.460 0.012 0.000 0.989 42 Y HN 0.118 nan 8.280 nan 0.000 0.527 43 A N -0.320 122.658 122.820 0.264 0.000 1.969 43 A HA -0.170 4.153 4.320 0.005 0.000 0.218 43 A C 2.048 179.732 177.584 0.167 0.000 1.169 43 A CA 1.620 53.775 52.037 0.197 0.000 0.635 43 A CB -0.723 18.388 19.000 0.185 0.000 0.810 43 A HN 0.474 nan 8.150 nan 0.000 0.445 44 M N -0.684 119.023 119.600 0.179 0.000 2.595 44 M HA 0.059 4.541 4.480 0.005 0.000 0.248 44 M C -0.084 176.320 176.300 0.174 0.000 1.119 44 M CA 0.073 55.481 55.300 0.180 0.000 1.079 44 M CB -0.056 32.684 32.600 0.232 0.000 1.472 44 M HN 0.364 nan 8.290 nan 0.000 0.501 45 N N 0.766 119.569 118.700 0.172 0.000 2.735 45 N HA -0.207 4.536 4.740 0.005 0.000 0.248 45 N C -0.563 175.021 175.510 0.124 0.000 1.083 45 N CA 0.574 53.707 53.050 0.138 0.000 0.703 45 N CB -1.769 36.776 38.487 0.096 0.000 1.005 45 N HN 0.332 nan 8.380 nan 0.000 0.550 46 F N 1.773 121.742 119.950 0.032 0.000 2.612 46 F HA 0.005 4.535 4.527 0.005 0.000 0.389 46 F C 1.220 177.036 175.800 0.026 0.000 1.055 46 F CA -0.025 57.999 58.000 0.040 0.000 1.232 46 F CB 0.508 39.539 39.000 0.053 0.000 1.044 46 F HN 0.057 nan 8.300 nan 0.000 0.560 47 E N 8.282 128.077 120.200 -0.675 0.000 2.265 47 E HA 0.204 4.557 4.350 0.005 0.000 0.272 47 E C -2.283 174.116 176.600 -0.335 0.000 1.067 47 E CA -1.809 54.343 56.400 -0.413 0.000 0.900 47 E CB 1.090 30.564 29.700 -0.376 0.000 1.017 47 E HN 0.311 nan 8.360 nan 0.000 0.431 48 P HA 0.098 nan 4.420 nan 0.000 0.238 48 P C -0.579 176.721 177.300 0.000 0.000 1.183 48 P CA 0.188 63.324 63.100 0.060 0.000 0.813 48 P CB 0.426 32.175 31.700 0.082 0.000 0.944 49 R N 0.856 121.329 120.500 -0.044 0.000 2.442 49 R HA 0.485 4.828 4.340 0.005 0.000 0.291 49 R C 0.189 176.427 176.300 -0.105 0.000 1.069 49 R CA -0.341 55.720 56.100 -0.066 0.000 1.022 49 R CB 0.374 30.643 30.300 -0.052 0.000 0.976 49 R HN -0.007 nan 8.270 nan 0.000 0.443 50 A N 2.904 125.595 122.820 -0.215 0.000 2.415 50 A HA 0.297 4.620 4.320 0.005 0.000 0.309 50 A C 0.297 177.732 177.584 -0.247 0.000 1.356 50 A CA -0.300 51.436 52.037 -0.502 0.000 0.998 50 A CB 0.078 18.403 19.000 -1.125 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.351 113.258 114.554 0.091 0.000 2.864 51 T HA 0.485 4.838 4.350 0.005 0.000 0.289 51 T C 0.344 175.185 174.700 0.235 0.000 1.082 51 T CA 0.036 62.222 62.100 0.144 0.000 1.009 51 T CB 1.305 70.167 68.868 -0.009 0.000 1.234 51 T HN 0.404 nan 8.240 nan 0.000 0.526 52 D N -0.391 119.870 120.400 -0.231 0.000 2.392 52 D HA -0.031 4.612 4.640 0.005 0.000 0.228 52 D C 1.208 177.454 176.300 -0.090 0.000 1.003 52 D CA 0.548 54.321 54.000 -0.378 0.000 0.917 52 D CB -0.243 39.991 40.800 -0.943 0.000 0.890 52 D HN 0.646 nan 8.370 nan 0.000 0.532 53 K N -0.095 120.282 120.400 -0.040 0.000 2.486 53 K HA -0.024 4.299 4.320 0.005 0.000 0.194 53 K C 0.482 177.095 176.600 0.023 0.000 1.033 53 K CA 0.525 56.800 56.287 -0.021 0.000 1.004 53 K CB 0.241 32.722 32.500 -0.032 0.000 0.798 53 K HN 0.088 nan 8.250 nan 0.000 0.495 54 D N 0.505 120.960 120.400 0.092 0.000 2.363 54 D HA 0.023 4.666 4.640 0.005 0.000 0.220 54 D C -0.127 176.207 176.300 0.056 0.000 0.994 54 D CA 0.676 54.735 54.000 0.100 0.000 0.890 54 D CB 0.151 41.086 40.800 0.225 0.000 0.906 54 D HN 0.070 nan 8.370 nan 0.000 0.530 55 I N 0.023 120.625 120.570 0.054 0.000 2.433 55 I HA 0.173 4.346 4.170 0.005 0.000 0.292 55 I C 0.346 176.471 176.117 0.014 0.000 1.001 55 I CA -0.414 60.906 61.300 0.033 0.000 1.119 55 I CB 2.240 40.278 38.000 0.063 0.000 1.289 55 I HN -0.384 nan 8.210 nan 0.000 0.438 56 T N 3.924 118.479 114.554 0.002 0.000 2.929 56 T HA 0.725 5.078 4.350 0.005 0.000 0.284 56 T C 0.616 175.312 174.700 -0.006 0.000 1.014 56 T CA 0.394 62.491 62.100 -0.006 0.000 1.051 56 T CB 1.540 70.401 68.868 -0.011 0.000 1.028 56 T HN 1.083 nan 8.240 nan 0.000 0.485 57 G N 2.054 110.848 108.800 -0.009 0.000 2.554 57 G HA2 -0.174 3.789 3.960 0.005 0.000 0.253 57 G HA3 -0.174 3.789 3.960 0.005 0.000 0.253 57 G C 0.012 174.910 174.900 -0.004 0.000 1.172 57 G CA -0.008 45.087 45.100 -0.008 0.000 0.950 57 G HN 1.368 nan 8.290 nan 0.000 0.557 58 T N -0.784 113.769 114.554 -0.001 0.000 2.841 58 T HA 0.725 5.078 4.350 0.005 0.000 0.283 58 T C 0.328 175.038 174.700 0.017 0.000 1.000 58 T CA -0.593 61.510 62.100 0.006 0.000 0.977 58 T CB 1.736 70.605 68.868 0.002 0.000 0.979 58 T HN 0.850 nan 8.240 nan 0.000 0.446 59 L N 2.785 124.030 121.223 0.035 0.000 2.452 59 L HA 0.239 4.582 4.340 0.005 0.000 0.267 59 L C 1.971 178.865 176.870 0.040 0.000 1.188 59 L CA -0.618 54.259 54.840 0.063 0.000 0.821 59 L CB 0.728 42.861 42.059 0.123 0.000 1.102 59 L HN 1.029 nan 8.230 nan 0.000 0.470 60 S N -0.004 115.714 115.700 0.029 0.000 2.555 60 S HA -0.071 4.402 4.470 0.005 0.000 0.230 60 S C 0.682 175.291 174.600 0.015 0.000 0.978 60 S CA 0.346 58.550 58.200 0.006 0.000 0.934 60 S CB -0.243 62.947 63.200 -0.018 0.000 0.766 60 S HN 0.802 nan 8.310 nan 0.000 0.533 61 N N 0.807 119.532 118.700 0.041 0.000 3.153 61 N HA 0.158 4.900 4.740 0.005 0.000 0.208 61 N C -3.006 172.554 175.510 0.083 0.000 1.462 61 N CA -0.898 52.180 53.050 0.046 0.000 0.754 61 N CB 1.406 39.913 38.487 0.032 0.000 1.558 61 N HN 0.025 nan 8.380 nan 0.000 0.605 62 P HA 0.025 nan 4.420 nan 0.000 0.244 62 P C 0.510 177.849 177.300 0.064 0.000 1.211 62 P CA 0.608 63.750 63.100 0.071 0.000 0.760 62 P CB 0.714 32.437 31.700 0.038 0.000 0.961 63 E N -0.066 120.171 120.200 0.063 0.000 2.045 63 E HA 0.071 4.424 4.350 0.005 0.000 0.190 63 E C 0.606 177.250 176.600 0.072 0.000 0.968 63 E CA 0.797 57.229 56.400 0.053 0.000 0.813 63 E CB -0.009 29.714 29.700 0.037 0.000 0.780 63 E HN 0.109 nan 8.360 nan 0.000 0.455 64 V N 2.367 122.331 119.914 0.084 0.000 2.407 64 V HA 0.218 4.340 4.120 0.005 0.000 0.291 64 V C -0.802 175.381 176.094 0.148 0.000 1.018 64 V CA -0.777 61.582 62.300 0.099 0.000 0.842 64 V CB 1.300 33.156 31.823 0.055 0.000 0.996 64 V HN 0.050 nan 8.190 nan 0.000 0.426 65 F N 5.509 125.476 119.950 0.028 0.000 2.421 65 F HA 0.455 4.985 4.527 0.005 0.000 0.358 65 F C 0.413 176.247 175.800 0.058 0.000 1.115 65 F CA -0.270 57.754 58.000 0.041 0.000 1.160 65 F CB 0.564 39.594 39.000 0.050 0.000 1.123 65 F HN 0.532 nan 8.300 nan 0.000 0.508 66 N N 6.145 124.518 118.700 -0.545 0.000 2.564 66 N HA 0.002 4.745 4.740 0.005 0.000 0.248 66 N C 0.582 175.672 175.510 -0.700 0.000 0.986 66 N CA -0.272 52.516 53.050 -0.436 0.000 0.921 66 N CB 0.364 38.732 38.487 -0.199 0.000 1.136 66 N HN 0.792 nan 8.380 nan 0.000 0.509 67 Y N 3.747 123.550 120.300 -0.829 0.000 2.114 67 Y HA -0.154 4.399 4.550 0.004 0.000 0.282 67 Y C 2.029 177.784 175.900 -0.241 0.000 1.165 67 Y CA 2.632 60.386 58.100 -0.576 0.000 1.148 67 Y CB -0.299 38.050 38.460 -0.186 0.000 0.972 67 Y HN 0.610 nan 8.280 nan 0.000 0.504 68 G N -0.881 107.877 108.800 -0.070 0.000 2.446 68 G HA2 -0.250 3.713 3.960 0.005 0.000 0.217 68 G HA3 -0.250 3.713 3.960 0.005 0.000 0.217 68 G C 1.729 176.582 174.900 -0.079 0.000 1.168 68 G CA 1.506 46.587 45.100 -0.032 0.000 0.771 68 G HN 0.363 nan 8.290 nan 0.000 0.551 69 V N 0.734 120.590 119.914 -0.097 0.000 2.307 69 V HA -0.123 4.000 4.120 0.005 0.000 0.245 69 V C 2.838 178.871 176.094 -0.101 0.000 1.045 69 V CA 1.966 64.231 62.300 -0.060 0.000 1.024 69 V CB -0.354 31.426 31.823 -0.071 0.000 0.651 69 V HN 0.292 nan 8.190 nan 0.000 0.449 70 E N 0.787 120.865 120.200 -0.202 0.000 2.085 70 E HA -0.206 4.147 4.350 0.005 0.000 0.194 70 E C 2.440 178.950 176.600 -0.150 0.000 0.994 70 E CA 2.161 58.462 56.400 -0.164 0.000 0.801 70 E CB -0.720 28.872 29.700 -0.180 0.000 0.743 70 E HN 0.826 nan 8.360 nan 0.000 0.453 71 T N -2.013 112.378 114.554 -0.272 0.000 2.904 71 T HA -0.146 4.207 4.350 0.005 0.000 0.267 71 T C 1.940 176.634 174.700 -0.011 0.000 1.059 71 T CA 1.475 63.448 62.100 -0.212 0.000 1.137 71 T CB -0.496 68.120 68.868 -0.420 0.000 0.879 71 T HN 0.356 nan 8.240 nan 0.000 0.467 72 H N 0.866 119.861 119.070 -0.125 0.000 2.321 72 H HA -0.086 4.473 4.556 0.004 0.000 0.300 72 H C 2.515 177.840 175.328 -0.006 0.000 1.087 72 H CA 1.594 57.597 56.048 -0.075 0.000 1.319 72 H CB 0.016 29.714 29.762 -0.107 0.000 1.379 72 H HN 0.449 nan 8.280 nan 0.000 0.501 73 E N 0.778 120.952 120.200 -0.043 0.000 2.077 73 E HA -0.121 4.232 4.350 0.005 0.000 0.193 73 E C 2.247 178.825 176.600 -0.037 0.000 0.989 73 E CA 1.339 57.673 56.400 -0.110 0.000 0.800 73 E CB -0.370 29.270 29.700 -0.100 0.000 0.746 73 E HN 0.525 nan 8.360 nan 0.000 0.452 74 A N -0.334 122.482 122.820 -0.007 0.000 1.933 74 A HA -0.188 4.135 4.320 0.005 0.000 0.218 74 A C 2.213 179.805 177.584 0.014 0.000 1.175 74 A CA 1.607 53.642 52.037 -0.004 0.000 0.628 74 A CB -1.052 17.944 19.000 -0.007 0.000 0.814 74 A HN 0.555 nan 8.150 nan 0.000 0.444 75 Y N 0.763 121.047 120.300 -0.027 0.000 2.145 75 Y HA -0.173 4.380 4.550 0.005 0.000 0.286 75 Y C 2.164 178.065 175.900 0.001 0.000 1.145 75 Y CA 2.261 60.358 58.100 -0.005 0.000 1.148 75 Y CB -0.192 38.290 38.460 0.036 0.000 0.981 75 Y HN 0.254 nan 8.280 nan 0.000 0.507 76 K N -0.593 119.817 120.400 0.017 0.000 2.283 76 K HA -0.123 4.200 4.320 0.005 0.000 0.202 76 K C 1.287 177.811 176.600 -0.128 0.000 1.048 76 K CA 1.034 57.280 56.287 -0.068 0.000 0.948 76 K CB 0.018 32.506 32.500 -0.019 0.000 0.742 76 K HN 0.350 nan 8.250 nan 0.000 0.458 77 Q N 0.260 119.994 119.800 -0.111 0.000 2.198 77 Q HA 0.135 4.477 4.340 0.005 0.000 0.209 77 Q C -0.559 175.376 176.000 -0.108 0.000 0.848 77 Q CA 0.008 55.754 55.803 -0.096 0.000 0.974 77 Q CB 0.740 29.438 28.738 -0.067 0.000 1.115 77 Q HN 0.186 nan 8.270 nan 0.000 0.494 78 R N -0.220 120.182 120.500 -0.163 0.000 3.333 78 R HA -0.122 4.221 4.340 0.005 0.000 0.256 78 R C -0.109 176.137 176.300 -0.090 0.000 1.010 78 R CA 0.704 56.712 56.100 -0.154 0.000 0.680 78 R CB -2.675 27.546 30.300 -0.132 0.000 1.102 78 R HN -0.016 nan 8.270 nan 0.000 0.440 79 S N 0.097 115.755 115.700 -0.069 0.000 2.741 79 S HA 0.269 4.742 4.470 0.005 0.000 0.247 79 S C 0.282 174.868 174.600 -0.023 0.000 1.050 79 S CA -0.491 57.685 58.200 -0.040 0.000 1.025 79 S CB 0.475 63.657 63.200 -0.031 0.000 0.897 79 S HN 0.206 nan 8.310 nan 0.000 0.508 80 L N 1.859 123.068 121.223 -0.024 0.000 2.399 80 L HA 0.599 4.942 4.340 0.005 0.000 0.266 80 L C 0.777 177.641 176.870 -0.009 0.000 1.114 80 L CA -0.809 54.027 54.840 -0.006 0.000 0.804 80 L CB 0.629 42.694 42.059 0.010 0.000 1.146 80 L HN 0.237 nan 8.230 nan 0.000 0.451 81 A N 1.028 123.847 122.820 -0.002 0.000 2.520 81 A HA 0.122 4.445 4.320 0.005 0.000 0.235 81 A C 1.284 178.864 177.584 -0.007 0.000 1.065 81 A CA 0.373 52.406 52.037 -0.006 0.000 0.764 81 A CB 0.263 19.258 19.000 -0.008 0.000 1.002 81 A HN 0.929 nan 8.150 nan 0.000 0.502 82 S N 0.883 116.581 115.700 -0.005 0.000 2.399 82 S HA -0.206 4.266 4.470 0.005 0.000 0.231 82 S C 1.276 175.889 174.600 0.021 0.000 1.022 82 S CA 1.460 59.662 58.200 0.004 0.000 0.983 82 S CB -0.496 62.708 63.200 0.008 0.000 0.803 82 S HN 0.867 nan 8.310 nan 0.000 0.480 83 D N 1.958 122.370 120.400 0.020 0.000 2.178 83 D HA -0.117 4.526 4.640 0.005 0.000 0.201 83 D C 1.910 178.274 176.300 0.108 0.000 0.980 83 D CA 0.732 54.771 54.000 0.065 0.000 0.842 83 D CB -0.416 40.380 40.800 -0.006 0.000 0.948 83 D HN 0.416 nan 8.370 nan 0.000 0.472 84 I N 1.782 122.376 120.570 0.040 0.000 2.233 84 I HA -0.173 3.999 4.170 0.005 0.000 0.243 84 I C 2.652 178.734 176.117 -0.058 0.000 1.093 84 I CA 1.661 62.965 61.300 0.006 0.000 1.380 84 I CB -1.558 36.433 38.000 -0.015 0.000 1.067 84 I HN 0.237 nan 8.210 nan 0.000 0.413 85 T N -1.639 112.889 114.554 -0.044 0.000 2.833 85 T HA -0.152 4.201 4.350 0.005 0.000 0.269 85 T C 1.542 176.220 174.700 -0.037 0.000 1.054 85 T CA 1.241 63.301 62.100 -0.067 0.000 1.135 85 T CB -0.357 68.487 68.868 -0.041 0.000 0.869 85 T HN 0.142 nan 8.240 nan 0.000 0.466 86 D N 1.317 121.727 120.400 0.016 0.000 2.117 86 D HA -0.069 4.574 4.640 0.005 0.000 0.197 86 D C 2.377 178.720 176.300 0.071 0.000 0.987 86 D CA 0.991 55.023 54.000 0.053 0.000 0.829 86 D CB -0.182 40.672 40.800 0.089 0.000 0.961 86 D HN 0.413 nan 8.370 nan 0.000 0.460 87 E N 0.676 120.919 120.200 0.073 0.000 2.106 87 E HA -0.116 4.237 4.350 0.005 0.000 0.192 87 E C 2.145 178.759 176.600 0.023 0.000 0.984 87 E CA 0.562 57.027 56.400 0.107 0.000 0.806 87 E CB -0.269 29.456 29.700 0.042 0.000 0.750 87 E HN 0.508 nan 8.360 nan 0.000 0.458 88 Q N 0.556 120.245 119.800 -0.185 0.000 2.124 88 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 88 Q C 2.200 178.183 176.000 -0.028 0.000 0.977 88 Q CA 1.214 56.764 55.803 -0.421 0.000 0.850 88 Q CB -0.143 28.015 28.738 -0.966 0.000 0.901 88 Q HN 0.134 nan 8.270 nan 0.000 0.429 89 K N 1.451 121.863 120.400 0.020 0.000 2.057 89 K HA -0.170 4.153 4.320 0.005 0.000 0.207 89 K C 1.790 178.475 176.600 0.142 0.000 1.049 89 K CA 1.252 57.597 56.287 0.096 0.000 0.931 89 K CB 0.144 32.683 32.500 0.066 0.000 0.714 89 K HN 0.020 nan 8.250 nan 0.000 0.440 90 K N 0.144 120.633 120.400 0.148 0.000 2.057 90 K HA -0.104 4.218 4.320 0.005 0.000 0.207 90 K C 2.024 178.759 176.600 0.225 0.000 1.049 90 K CA 1.458 57.847 56.287 0.170 0.000 0.931 90 K CB -0.056 32.551 32.500 0.178 0.000 0.714 90 K HN -0.020 nan 8.250 nan 0.000 0.440 91 V N 1.334 121.437 119.914 0.314 0.000 2.358 91 V HA -0.217 3.906 4.120 0.005 0.000 0.246 91 V C 2.412 178.713 176.094 0.346 0.000 1.047 91 V CA 1.646 64.192 62.300 0.409 0.000 1.035 91 V CB -0.458 31.727 31.823 0.602 0.000 0.658 91 V HN 0.301 nan 8.190 nan 0.000 0.452 92 R N 0.394 121.117 120.500 0.372 0.000 2.091 92 R HA -0.195 4.148 4.340 0.005 0.000 0.238 92 R C 2.082 178.480 176.300 0.163 0.000 1.136 92 R CA 1.992 58.252 56.100 0.267 0.000 0.959 92 R CB -0.149 30.341 30.300 0.317 0.000 0.856 92 R HN 0.635 nan 8.270 nan 0.000 0.437 93 E N -0.128 120.165 120.200 0.155 0.000 2.435 93 E HA 0.073 4.426 4.350 0.005 0.000 0.195 93 E C 0.035 176.699 176.600 0.107 0.000 1.029 93 E CA 0.166 56.631 56.400 0.109 0.000 0.865 93 E CB 0.362 30.117 29.700 0.092 0.000 0.833 93 E HN 0.348 nan 8.360 nan 0.000 0.510 94 A N 1.449 124.356 122.820 0.145 0.000 2.388 94 A HA 0.057 4.380 4.320 0.005 0.000 0.257 94 A C 0.406 178.088 177.584 0.162 0.000 1.095 94 A CA -0.323 51.805 52.037 0.153 0.000 0.791 94 A CB 0.471 19.579 19.000 0.181 0.000 1.029 94 A HN -0.020 nan 8.150 nan 0.000 0.489 95 D N -0.050 120.451 120.400 0.168 0.000 2.338 95 D HA 0.127 4.770 4.640 0.005 0.000 0.208 95 D C -0.257 176.212 176.300 0.281 0.000 0.997 95 D CA 0.821 54.934 54.000 0.189 0.000 0.880 95 D CB 0.433 41.316 40.800 0.137 0.000 0.980 95 D HN 0.351 nan 8.370 nan 0.000 0.509 96 L N 0.713 122.106 121.223 0.284 0.000 2.464 96 L HA 0.368 4.710 4.340 0.005 0.000 0.266 96 L C -1.631 175.308 176.870 0.115 0.000 0.965 96 L CA -0.726 54.246 54.840 0.221 0.000 0.833 96 L CB 2.428 44.604 42.059 0.195 0.000 1.296 96 L HN -0.358 nan 8.230 nan 0.000 0.405 97 V N 6.136 126.068 119.914 0.030 0.000 2.378 97 V HA 0.516 4.639 4.120 0.005 0.000 0.288 97 V C -0.374 175.522 176.094 -0.330 0.000 1.016 97 V CA -0.337 61.854 62.300 -0.182 0.000 0.840 97 V CB 1.389 33.077 31.823 -0.226 0.000 0.994 97 V HN 0.586 nan 8.190 nan 0.000 0.431 98 I N 5.346 125.716 120.570 -0.333 0.000 2.359 98 I HA 0.480 4.652 4.170 0.005 0.000 0.294 98 I C -0.461 175.413 176.117 -0.404 0.000 0.987 98 I CA -0.059 61.117 61.300 -0.207 0.000 1.225 98 I CB 1.147 39.145 38.000 -0.005 0.000 1.366 98 I HN 0.351 nan 8.210 nan 0.000 0.466 99 F N 4.561 124.497 119.950 -0.023 0.000 2.411 99 F HA 0.535 5.064 4.527 0.004 0.000 0.352 99 F C 0.279 176.142 175.800 0.105 0.000 1.123 99 F CA -0.660 57.355 58.000 0.026 0.000 1.044 99 F CB 1.350 40.398 39.000 0.080 0.000 1.135 99 F HN 0.320 nan 8.300 nan 0.000 0.461 100 Q N 5.669 125.613 119.800 0.239 0.000 2.348 100 Q HA 0.616 4.959 4.340 0.005 0.000 0.265 100 Q C -1.540 174.587 176.000 0.211 0.000 0.998 100 Q CA -0.551 55.319 55.803 0.113 0.000 0.831 100 Q CB 0.855 29.690 28.738 0.163 0.000 1.251 100 Q HN 0.507 nan 8.270 nan 0.000 0.456 101 F N 1.768 121.697 119.950 -0.036 0.000 2.719 101 F HA 0.803 5.333 4.527 0.004 0.000 0.309 101 F C -3.002 172.759 175.800 -0.065 0.000 1.138 101 F CA -2.264 55.691 58.000 -0.075 0.000 0.943 101 F CB 1.183 40.104 39.000 -0.132 0.000 1.304 101 F HN 0.278 nan 8.300 nan 0.000 0.445 102 P HA 0.265 nan 4.420 nan 0.000 0.284 102 P C -0.918 176.491 177.300 0.182 0.000 1.253 102 P CA -0.225 62.923 63.100 0.081 0.000 0.800 102 P CB 2.208 34.017 31.700 0.182 0.000 0.961 103 L N 4.569 125.855 121.223 0.106 0.000 2.462 103 L HA 0.145 4.487 4.340 0.005 0.000 0.272 103 L C -0.817 176.227 176.870 0.290 0.000 1.166 103 L CA 0.397 55.320 54.840 0.138 0.000 0.880 103 L CB -0.851 41.123 42.059 -0.141 0.000 1.142 103 L HN 0.241 nan 8.230 nan 0.000 0.473 104 Y N 4.969 125.281 120.300 0.020 0.000 2.338 104 Y HA 0.261 4.813 4.550 0.005 0.000 0.328 104 Y C -0.741 175.210 175.900 0.085 0.000 0.965 104 Y CA -1.421 56.642 58.100 -0.061 0.000 1.208 104 Y CB 0.595 39.066 38.460 0.018 0.000 1.132 104 Y HN 0.679 nan 8.280 nan 0.000 0.469 105 W N 5.138 126.568 121.300 0.216 0.000 6.111 105 W HA -0.278 4.385 4.660 0.004 0.000 0.409 105 W C 0.046 176.745 176.519 0.300 0.000 1.586 105 W CA 0.021 57.474 57.345 0.180 0.000 1.027 105 W CB -1.685 27.829 29.460 0.090 0.000 2.784 105 W HN 0.597 nan 8.180 nan 0.000 1.485 106 F N -1.244 118.791 119.950 0.141 0.000 3.084 106 F HA -0.353 4.177 4.527 0.004 0.000 0.286 106 F C 1.067 176.887 175.800 0.033 0.000 0.855 106 F CA 1.488 59.483 58.000 -0.007 0.000 1.091 106 F CB -1.916 37.214 39.000 0.216 0.000 1.177 106 F HN 0.173 nan 8.300 nan 0.000 0.542 107 S N -1.821 114.014 115.700 0.224 0.000 2.873 107 S HA 0.817 5.290 4.470 0.005 0.000 0.303 107 S C -0.558 174.081 174.600 0.065 0.000 1.222 107 S CA -0.153 58.148 58.200 0.168 0.000 0.923 107 S CB 1.051 64.365 63.200 0.190 0.000 1.286 107 S HN 0.629 nan 8.310 nan 0.000 0.571 108 V N 0.709 120.535 119.914 -0.146 0.000 2.743 108 V HA 0.695 4.817 4.120 0.005 0.000 0.301 108 V C -2.738 173.234 176.094 -0.204 0.000 1.057 108 V CA -2.092 59.941 62.300 -0.445 0.000 1.006 108 V CB 0.098 31.471 31.823 -0.751 0.000 1.024 108 V HN 0.677 nan 8.190 nan 0.000 0.473 109 P HA 0.190 nan 4.420 nan 0.000 0.267 109 P C 0.780 178.023 177.300 -0.095 0.000 1.200 109 P CA 0.576 63.501 63.100 -0.292 0.000 0.772 109 P CB 0.731 32.049 31.700 -0.638 0.000 0.855 110 A N 3.311 126.171 122.820 0.066 0.000 1.948 110 A HA -0.227 4.096 4.320 0.005 0.000 0.220 110 A C 2.024 179.615 177.584 0.011 0.000 1.177 110 A CA 1.639 53.711 52.037 0.059 0.000 0.636 110 A CB -1.545 17.524 19.000 0.115 0.000 0.815 110 A HN 0.674 nan 8.150 nan 0.000 0.449 111 I N -1.216 119.319 120.570 -0.058 0.000 2.286 111 I HA -0.201 3.972 4.170 0.005 0.000 0.248 111 I C 2.176 178.267 176.117 -0.043 0.000 1.115 111 I CA 1.366 62.617 61.300 -0.081 0.000 1.392 111 I CB 0.020 37.789 38.000 -0.386 0.000 1.065 111 I HN 0.388 nan 8.210 nan 0.000 0.418 112 L N 0.882 122.010 121.223 -0.159 0.000 2.179 112 L HA -0.118 4.225 4.340 0.005 0.000 0.208 112 L C 2.238 179.091 176.870 -0.027 0.000 1.096 112 L CA 1.705 56.453 54.840 -0.152 0.000 0.779 112 L CB -0.807 41.061 42.059 -0.319 0.000 0.922 112 L HN 0.043 nan 8.230 nan 0.000 0.443 113 K N 0.108 120.480 120.400 -0.047 0.000 2.097 113 K HA -0.036 4.287 4.320 0.005 0.000 0.206 113 K C 2.004 178.659 176.600 0.092 0.000 1.049 113 K CA 1.592 57.877 56.287 -0.003 0.000 0.933 113 K CB -1.050 31.446 32.500 -0.008 0.000 0.717 113 K HN 0.373 nan 8.250 nan 0.000 0.442 114 G N -0.543 108.341 108.800 0.140 0.000 2.422 114 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 114 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 114 G C 1.507 176.640 174.900 0.389 0.000 1.146 114 G CA 0.725 45.957 45.100 0.220 0.000 0.769 114 G HN 0.541 nan 8.290 nan 0.000 0.547 115 W N 1.062 122.472 121.300 0.184 0.000 2.355 115 W HA -0.065 4.597 4.660 0.004 0.000 0.309 115 W C 2.706 179.286 176.519 0.103 0.000 1.206 115 W CA 1.757 59.132 57.345 0.050 0.000 1.284 115 W CB -0.040 29.222 29.460 -0.331 0.000 1.145 115 W HN 0.166 nan 8.180 nan 0.000 0.502 116 M N 0.198 120.056 119.600 0.431 0.000 2.086 116 M HA -0.223 4.260 4.480 0.005 0.000 0.261 116 M C 1.677 178.044 176.300 0.111 0.000 1.067 116 M CA 2.012 57.475 55.300 0.272 0.000 1.116 116 M CB -0.846 31.858 32.600 0.174 0.000 1.348 116 M HN -0.137 nan 8.290 nan 0.000 0.407 117 D N 0.207 120.668 120.400 0.103 0.000 2.123 117 D HA -0.133 4.509 4.640 0.005 0.000 0.196 117 D C 2.116 178.497 176.300 0.136 0.000 0.992 117 D CA 1.331 55.380 54.000 0.081 0.000 0.833 117 D CB -0.278 40.538 40.800 0.027 0.000 0.954 117 D HN 0.376 nan 8.370 nan 0.000 0.455 118 R N -0.031 120.547 120.500 0.130 0.000 2.140 118 R HA 0.093 4.436 4.340 0.005 0.000 0.213 118 R C 2.290 178.607 176.300 0.029 0.000 1.059 118 R CA 0.249 56.446 56.100 0.161 0.000 1.000 118 R CB 0.104 30.506 30.300 0.170 0.000 0.910 118 R HN 0.089 nan 8.270 nan 0.000 0.455 119 V N 1.524 121.338 119.914 -0.167 0.000 2.535 119 V HA -0.049 4.074 4.120 0.005 0.000 0.246 119 V C 1.447 177.444 176.094 -0.161 0.000 1.045 119 V CA 1.033 63.107 62.300 -0.377 0.000 1.058 119 V CB -0.134 31.043 31.823 -1.077 0.000 0.689 119 V HN 0.204 nan 8.190 nan 0.000 0.461 120 L N 2.408 123.624 121.223 -0.012 0.000 2.583 120 L HA 0.188 4.530 4.340 0.005 0.000 0.239 120 L C 0.615 177.652 176.870 0.278 0.000 1.347 120 L CA -0.547 54.428 54.840 0.226 0.000 1.246 120 L CB -0.685 41.519 42.059 0.242 0.000 1.496 120 L HN 0.492 nan 8.230 nan 0.000 0.413 121 C N -1.006 118.387 119.300 0.155 0.000 2.500 121 C HA 0.361 4.824 4.460 0.005 0.000 0.367 121 C C 0.671 175.491 174.990 -0.284 0.000 1.283 121 C CA -0.959 58.087 59.018 0.046 0.000 2.456 121 C CB 0.840 28.558 27.740 -0.037 0.000 2.457 121 C HN 0.718 nan 8.230 nan 0.000 0.632 122 Q N 0.801 120.224 119.800 -0.628 0.000 2.337 122 Q HA 0.432 4.774 4.340 0.005 0.000 0.270 122 Q C 1.273 176.747 176.000 -0.877 0.000 1.002 122 Q CA 1.348 56.318 55.803 -1.389 0.000 0.888 122 Q CB 0.315 28.270 28.738 -1.304 0.000 1.222 122 Q HN 1.666 nan 8.270 nan 0.000 0.400 123 G N 3.101 111.417 108.800 -0.807 0.000 2.308 123 G HA2 -0.341 3.622 3.960 0.005 0.000 0.221 123 G HA3 -0.341 3.622 3.960 0.005 0.000 0.221 123 G C 0.234 174.784 174.900 -0.583 0.000 1.032 123 G CA 0.308 45.177 45.100 -0.385 0.000 0.623 123 G HN 0.677 nan 8.290 nan 0.000 0.506 124 F N 1.879 121.237 119.950 -0.988 0.000 2.315 124 F HA 0.654 5.185 4.527 0.007 0.000 0.284 124 F C 2.423 178.010 175.800 -0.355 0.000 1.049 124 F CA 2.075 59.578 58.000 -0.828 0.000 1.323 124 F CB -0.188 38.303 39.000 -0.848 0.000 1.113 124 F HN 0.353 nan 8.300 nan 0.000 0.544 125 A N -0.758 121.822 122.820 -0.400 0.000 2.140 125 A HA 0.341 4.664 4.320 0.005 0.000 0.209 125 A C -0.240 177.334 177.584 -0.017 0.000 1.181 125 A CA 0.611 52.494 52.037 -0.256 0.000 0.824 125 A CB -0.562 18.507 19.000 0.115 0.000 0.879 125 A HN 0.478 nan 8.150 nan 0.000 0.480 126 F N -3.365 116.475 119.950 -0.184 0.000 2.713 126 F HA 0.796 5.325 4.527 0.003 0.000 0.311 126 F C -1.675 174.041 175.800 -0.141 0.000 1.141 126 F CA -1.521 56.396 58.000 -0.137 0.000 0.939 126 F CB 0.768 39.763 39.000 -0.009 0.000 1.325 126 F HN -0.117 nan 8.300 nan 0.000 0.453 127 D N 0.852 121.220 120.400 -0.053 0.000 2.639 127 D HA 0.234 4.877 4.640 0.005 0.000 0.271 127 D C 0.627 177.012 176.300 0.142 0.000 1.254 127 D CA -0.393 53.529 54.000 -0.130 0.000 0.810 127 D CB 2.744 43.471 40.800 -0.123 0.000 1.351 127 D HN 0.923 nan 8.370 nan 0.000 0.427 128 I N 1.115 121.755 120.570 0.117 0.000 2.185 128 I HA -0.164 4.009 4.170 0.005 0.000 0.246 128 I C -1.197 175.107 176.117 0.312 0.000 1.088 128 I CA 1.508 62.927 61.300 0.197 0.000 1.347 128 I CB -0.456 37.624 38.000 0.132 0.000 1.041 128 I HN 0.264 nan 8.210 nan 0.000 0.415 129 P HA 0.087 nan 4.420 nan 0.000 0.216 129 P C 0.553 177.834 177.300 -0.032 0.000 1.154 129 P CA 0.907 64.055 63.100 0.079 0.000 0.857 129 P CB -0.190 31.523 31.700 0.021 0.000 0.787 130 G N 0.683 109.478 108.800 -0.009 0.000 2.639 130 G HA2 0.480 4.443 3.960 0.005 0.000 0.312 130 G HA3 0.480 4.443 3.960 0.005 0.000 0.312 130 G C -0.806 174.052 174.900 -0.070 0.000 0.911 130 G CA -0.162 44.877 45.100 -0.103 0.000 1.410 130 G HN 0.150 nan 8.290 nan 0.000 0.469 131 F N 1.478 121.240 119.950 -0.314 0.000 2.668 131 F HA 0.737 5.270 4.527 0.009 0.000 0.309 131 F C 0.030 175.517 175.800 -0.522 0.000 1.117 131 F CA -2.068 55.506 58.000 -0.710 0.000 0.951 131 F CB 0.848 39.120 39.000 -1.212 0.000 1.323 131 F HN 0.385 nan 8.300 nan 0.000 0.451 132 Y N 0.071 120.100 120.300 -0.452 0.000 2.877 132 Y HA -0.375 4.178 4.550 0.004 0.000 0.467 132 Y C 1.834 177.652 175.900 -0.137 0.000 1.184 132 Y CA 1.454 59.317 58.100 -0.395 0.000 2.567 132 Y CB -1.856 36.349 38.460 -0.426 0.000 1.217 132 Y HN 0.771 nan 8.280 nan 0.000 0.629 133 D N -0.460 120.031 120.400 0.151 0.000 2.190 133 D HA -0.091 4.551 4.640 0.005 0.000 0.200 133 D C 1.659 177.940 176.300 -0.031 0.000 0.992 133 D CA 1.944 56.016 54.000 0.119 0.000 0.854 133 D CB -0.284 40.561 40.800 0.075 0.000 0.936 133 D HN 0.347 nan 8.370 nan 0.000 0.462 134 S N -0.339 115.268 115.700 -0.155 0.000 2.577 134 S HA 0.232 4.704 4.470 0.005 0.000 0.219 134 S C 1.038 175.529 174.600 -0.183 0.000 0.962 134 S CA -0.071 58.018 58.200 -0.185 0.000 0.921 134 S CB 0.411 63.451 63.200 -0.268 0.000 0.789 134 S HN 0.322 nan 8.310 nan 0.000 0.497 135 G N 1.177 109.875 108.800 -0.170 0.000 2.464 135 G HA2 0.091 4.054 3.960 0.005 0.000 0.231 135 G HA3 0.091 4.054 3.960 0.005 0.000 0.231 135 G C 0.751 175.546 174.900 -0.175 0.000 1.267 135 G CA -0.302 44.695 45.100 -0.171 0.000 0.863 135 G HN 0.426 nan 8.290 nan 0.000 0.559 136 L N 1.175 122.284 121.223 -0.189 0.000 2.362 136 L HA 0.002 4.345 4.340 0.005 0.000 0.219 136 L C 1.935 178.619 176.870 -0.309 0.000 1.134 136 L CA 0.632 55.333 54.840 -0.233 0.000 0.807 136 L CB -0.264 41.635 42.059 -0.267 0.000 0.927 136 L HN 0.456 nan 8.230 nan 0.000 0.447 137 L N 0.369 121.360 121.223 -0.386 0.000 2.728 137 L HA 0.109 4.451 4.340 0.005 0.000 0.235 137 L C 0.823 177.446 176.870 -0.413 0.000 1.197 137 L CA -0.364 54.167 54.840 -0.515 0.000 0.992 137 L CB -0.389 41.134 42.059 -0.893 0.000 1.263 137 L HN 0.358 nan 8.230 nan 0.000 0.484 138 Q N -0.027 119.625 119.800 -0.246 0.000 2.395 138 Q HA 0.292 4.635 4.340 0.005 0.000 0.271 138 Q C 1.005 176.944 176.000 -0.102 0.000 1.026 138 Q CA 0.566 56.284 55.803 -0.142 0.000 0.900 138 Q CB 0.541 29.221 28.738 -0.097 0.000 1.266 138 Q HN 0.270 nan 8.270 nan 0.000 0.430 139 G N 1.393 110.167 108.800 -0.043 0.000 2.213 139 G HA2 -0.247 3.715 3.960 0.005 0.000 0.236 139 G HA3 -0.247 3.715 3.960 0.005 0.000 0.236 139 G C -0.188 174.733 174.900 0.035 0.000 0.991 139 G CA 0.139 45.235 45.100 -0.007 0.000 0.629 139 G HN 0.549 nan 8.290 nan 0.000 0.517 140 K N 0.112 120.530 120.400 0.030 0.000 2.098 140 K HA 0.753 5.076 4.320 0.005 0.000 0.258 140 K C -0.019 176.772 176.600 0.318 0.000 0.973 140 K CA -0.648 55.732 56.287 0.156 0.000 0.898 140 K CB 1.638 34.199 32.500 0.102 0.000 1.057 140 K HN 0.163 nan 8.250 nan 0.000 0.447 141 L N 1.413 122.843 121.223 0.345 0.000 2.331 141 L HA 0.643 4.986 4.340 0.005 0.000 0.275 141 L C -0.405 176.607 176.870 0.235 0.000 1.022 141 L CA -0.777 54.226 54.840 0.272 0.000 0.812 141 L CB 1.827 43.985 42.059 0.166 0.000 1.257 141 L HN 0.709 nan 8.230 nan 0.000 0.435 142 A N 3.573 126.441 122.820 0.079 0.000 2.435 142 A HA 0.873 5.195 4.320 0.005 0.000 0.304 142 A C -1.457 176.119 177.584 -0.014 0.000 1.064 142 A CA -0.481 51.485 52.037 -0.118 0.000 0.727 142 A CB 1.908 20.603 19.000 -0.509 0.000 1.284 142 A HN 0.678 nan 8.150 nan 0.000 0.415 143 L N 2.282 123.534 121.223 0.048 0.000 2.505 143 L HA 0.559 4.902 4.340 0.005 0.000 0.266 143 L C -1.806 175.157 176.870 0.155 0.000 0.954 143 L CA -0.645 54.238 54.840 0.073 0.000 0.852 143 L CB 1.560 43.656 42.059 0.061 0.000 1.282 143 L HN 0.715 nan 8.230 nan 0.000 0.403 144 L N 3.812 125.104 121.223 0.114 0.000 2.264 144 L HA 0.405 4.748 4.340 0.005 0.000 0.289 144 L C 0.189 176.992 176.870 -0.112 0.000 1.044 144 L CA -0.145 54.774 54.840 0.131 0.000 0.807 144 L CB 1.577 43.740 42.059 0.173 0.000 1.192 144 L HN 0.558 nan 8.230 nan 0.000 0.425 145 S N 3.726 119.271 115.700 -0.258 0.000 2.532 145 S HA 0.472 4.945 4.470 0.005 0.000 0.318 145 S C -0.711 173.459 174.600 -0.716 0.000 1.083 145 S CA -0.510 57.356 58.200 -0.556 0.000 1.131 145 S CB 1.002 63.753 63.200 -0.748 0.000 0.973 145 S HN 0.378 nan 8.310 nan 0.000 0.468 146 V N 5.414 124.901 119.914 -0.711 0.000 2.715 146 V HA 0.883 5.005 4.120 0.005 0.000 0.310 146 V C -0.125 175.657 176.094 -0.521 0.000 1.054 146 V CA -0.249 61.550 62.300 -0.835 0.000 0.928 146 V CB 2.164 33.535 31.823 -0.753 0.000 1.007 146 V HN 0.954 nan 8.190 nan 0.000 0.437 147 T N 2.004 116.327 114.554 -0.386 0.000 2.885 147 T HA 0.809 5.162 4.350 0.005 0.000 0.285 147 T C -0.246 174.345 174.700 -0.181 0.000 1.019 147 T CA -0.054 61.919 62.100 -0.212 0.000 1.010 147 T CB 1.603 70.463 68.868 -0.014 0.000 1.022 147 T HN 1.127 nan 8.240 nan 0.000 0.466 148 T N -1.400 113.066 114.554 -0.145 0.000 2.916 148 T HA 0.698 5.051 4.350 0.005 0.000 0.292 148 T C 1.184 175.912 174.700 0.046 0.000 1.064 148 T CA -0.309 61.765 62.100 -0.044 0.000 1.011 148 T CB 1.493 70.360 68.868 -0.003 0.000 1.152 148 T HN 0.771 nan 8.240 nan 0.000 0.510 149 G N -0.035 108.819 108.800 0.090 0.000 2.490 149 G HA2 0.436 4.399 3.960 0.005 0.000 0.211 149 G HA3 0.436 4.399 3.960 0.005 0.000 0.211 149 G C 0.777 175.754 174.900 0.127 0.000 1.159 149 G CA 0.068 45.209 45.100 0.067 0.000 0.819 149 G HN 1.096 nan 8.290 nan 0.000 0.539 150 G N 0.399 109.347 108.800 0.248 0.000 2.503 150 G HA2 0.424 4.387 3.960 0.005 0.000 0.257 150 G HA3 0.424 4.387 3.960 0.005 0.000 0.257 150 G C 0.458 175.557 174.900 0.333 0.000 1.214 150 G CA 0.468 45.714 45.100 0.243 0.000 0.839 150 G HN 0.443 nan 8.290 nan 0.000 0.559 151 T N -1.475 113.164 114.554 0.141 0.000 2.828 151 T HA 0.457 4.810 4.350 0.005 0.000 0.290 151 T C 1.748 176.374 174.700 -0.124 0.000 1.019 151 T CA 0.265 62.395 62.100 0.050 0.000 1.031 151 T CB 1.443 70.291 68.868 -0.034 0.000 1.001 151 T HN 0.843 nan 8.240 nan 0.000 0.531 152 A N 0.361 122.836 122.820 -0.575 0.000 1.940 152 A HA -0.074 4.249 4.320 0.005 0.000 0.219 152 A C 2.254 179.580 177.584 -0.430 0.000 1.176 152 A CA 1.951 53.328 52.037 -1.100 0.000 0.631 152 A CB -1.193 17.165 19.000 -1.070 0.000 0.814 152 A HN 0.984 nan 8.150 nan 0.000 0.446 153 E N -0.139 119.908 120.200 -0.256 0.000 2.110 153 E HA -0.160 4.192 4.350 0.005 0.000 0.193 153 E C 1.932 178.458 176.600 -0.123 0.000 0.988 153 E CA 1.692 58.000 56.400 -0.153 0.000 0.804 153 E CB -0.353 29.282 29.700 -0.109 0.000 0.745 153 E HN 0.666 nan 8.360 nan 0.000 0.458 154 M N -0.999 118.518 119.600 -0.138 0.000 2.229 154 M HA -0.100 4.383 4.480 0.005 0.000 0.264 154 M C 0.436 176.595 176.300 -0.235 0.000 1.063 154 M CA 0.850 56.042 55.300 -0.180 0.000 1.114 154 M CB 0.050 32.511 32.600 -0.231 0.000 1.387 154 M HN 0.050 nan 8.290 nan 0.000 0.420 155 Y N 1.394 121.661 120.300 -0.054 0.000 2.960 155 Y HA 0.136 4.689 4.550 0.005 0.000 0.393 155 Y C 0.859 176.710 175.900 -0.082 0.000 1.118 155 Y CA -0.424 57.674 58.100 -0.004 0.000 1.850 155 Y CB -0.762 37.762 38.460 0.107 0.000 1.827 155 Y HN 0.079 nan 8.280 nan 0.000 0.463 156 T N -4.673 109.886 114.554 0.009 0.000 2.942 156 T HA 0.345 4.698 4.350 0.005 0.000 0.289 156 T C 1.119 175.813 174.700 -0.010 0.000 1.044 156 T CA -1.072 61.004 62.100 -0.041 0.000 1.023 156 T CB 1.930 70.764 68.868 -0.058 0.000 1.123 156 T HN 0.165 nan 8.240 nan 0.000 0.512 157 K N 0.422 120.797 120.400 -0.041 0.000 2.059 157 K HA -0.150 4.173 4.320 0.005 0.000 0.212 157 K C 2.116 178.784 176.600 0.113 0.000 1.050 157 K CA 2.195 58.516 56.287 0.056 0.000 0.927 157 K CB -0.581 31.937 32.500 0.030 0.000 0.714 157 K HN 0.869 nan 8.250 nan 0.000 0.447 158 T N -2.080 112.504 114.554 0.050 0.000 3.086 158 T HA 0.160 4.512 4.350 0.005 0.000 0.250 158 T C 0.906 175.626 174.700 0.032 0.000 1.074 158 T CA -0.198 61.928 62.100 0.043 0.000 0.988 158 T CB 0.309 69.187 68.868 0.017 0.000 0.988 158 T HN 0.162 nan 8.240 nan 0.000 0.530 159 G N 1.348 110.164 108.800 0.026 0.000 2.634 159 G HA2 0.379 4.342 3.960 0.005 0.000 0.255 159 G HA3 0.379 4.342 3.960 0.005 0.000 0.255 159 G C 1.258 176.173 174.900 0.025 0.000 1.205 159 G CA -0.126 44.974 45.100 0.001 0.000 0.884 159 G HN 0.420 nan 8.290 nan 0.000 0.549 160 V N -1.303 118.609 119.914 -0.003 0.000 2.490 160 V HA -0.140 3.983 4.120 0.005 0.000 0.250 160 V C 1.750 177.889 176.094 0.074 0.000 1.061 160 V CA 1.895 64.209 62.300 0.023 0.000 1.064 160 V CB -0.464 31.360 31.823 0.001 0.000 0.670 160 V HN 0.525 nan 8.190 nan 0.000 0.461 161 N N 1.046 119.762 118.700 0.027 0.000 2.353 161 N HA 0.312 5.055 4.740 0.005 0.000 0.185 161 N C 1.091 176.816 175.510 0.360 0.000 1.098 161 N CA 1.048 54.204 53.050 0.177 0.000 0.872 161 N CB 0.711 38.965 38.487 -0.389 0.000 0.970 161 N HN 0.861 nan 8.380 nan 0.000 0.467 162 G N 1.280 110.244 108.800 0.273 0.000 2.829 162 G HA2 -0.252 3.711 3.960 0.005 0.000 0.628 162 G HA3 -0.252 3.711 3.960 0.005 0.000 0.628 162 G C -0.843 174.210 174.900 0.256 0.000 1.412 162 G CA -0.466 44.891 45.100 0.428 0.000 0.864 162 G HN 0.311 nan 8.290 nan 0.000 0.544 163 D N -0.422 119.874 120.400 -0.173 0.000 2.414 163 D HA 0.422 5.065 4.640 0.005 0.000 0.242 163 D C 2.060 178.198 176.300 -0.271 0.000 1.129 163 D CA 0.984 54.724 54.000 -0.433 0.000 0.885 163 D CB 0.872 41.111 40.800 -0.935 0.000 1.198 163 D HN 0.969 nan 8.370 nan 0.000 0.437 164 S N 3.634 119.226 115.700 -0.179 0.000 2.400 164 S HA -0.228 4.245 4.470 0.005 0.000 0.232 164 S C 1.731 175.820 174.600 -0.852 0.000 1.025 164 S CA 0.720 58.611 58.200 -0.514 0.000 0.993 164 S CB -0.236 62.753 63.200 -0.353 0.000 0.808 164 S HN 0.567 nan 8.310 nan 0.000 0.478 165 R N -0.333 119.848 120.500 -0.531 0.000 2.193 165 R HA -0.040 4.303 4.340 0.005 0.000 0.229 165 R C 1.821 178.106 176.300 -0.026 0.000 1.110 165 R CA 1.345 57.236 56.100 -0.349 0.000 0.988 165 R CB -0.480 29.494 30.300 -0.544 0.000 0.871 165 R HN 0.477 nan 8.270 nan 0.000 0.458 166 Y N 0.335 120.637 120.300 0.003 0.000 2.181 166 Y HA -0.213 4.339 4.550 0.004 0.000 0.288 166 Y C 2.036 178.176 175.900 0.400 0.000 1.146 166 Y CA 0.778 59.062 58.100 0.307 0.000 1.164 166 Y CB -0.864 37.810 38.460 0.357 0.000 0.982 166 Y HN 0.117 nan 8.280 nan 0.000 0.515 167 F N -1.826 118.404 119.950 0.465 0.000 2.615 167 F HA 0.142 4.672 4.527 0.005 0.000 0.297 167 F C 1.475 177.493 175.800 0.363 0.000 1.124 167 F CA 0.383 58.622 58.000 0.398 0.000 1.451 167 F CB -1.362 37.757 39.000 0.197 0.000 1.103 167 F HN -0.089 nan 8.300 nan 0.000 0.569 168 L N -0.408 120.919 121.223 0.174 0.000 2.291 168 L HA -0.122 4.221 4.340 0.005 0.000 0.214 168 L C 2.557 179.699 176.870 0.453 0.000 1.120 168 L CA 0.645 55.672 54.840 0.313 0.000 0.799 168 L CB -0.756 41.421 42.059 0.196 0.000 0.925 168 L HN 0.508 nan 8.230 nan 0.000 0.446 169 W N 2.883 124.343 121.300 0.268 0.000 2.301 169 W HA -0.231 4.431 4.660 0.002 0.000 0.325 169 W C -0.751 175.860 176.519 0.154 0.000 1.250 169 W CA 1.955 59.328 57.345 0.047 0.000 1.261 169 W CB -1.400 28.186 29.460 0.210 0.000 1.157 169 W HN 0.113 nan 8.180 nan 0.000 0.473 170 P HA -0.178 nan 4.420 nan 0.000 0.217 170 P C 1.847 179.138 177.300 -0.014 0.000 1.150 170 P CA 2.052 65.187 63.100 0.059 0.000 0.832 170 P CB -0.351 31.465 31.700 0.194 0.000 0.787 171 L N -1.210 120.055 121.223 0.071 0.000 2.034 171 L HA -0.109 4.233 4.340 0.005 0.000 0.203 171 L C 2.654 179.520 176.870 -0.008 0.000 1.074 171 L CA 1.412 56.257 54.840 0.008 0.000 0.748 171 L CB -1.067 41.032 42.059 0.068 0.000 0.905 171 L HN -0.069 nan 8.230 nan 0.000 0.439 172 Q N -1.034 118.814 119.800 0.081 0.000 2.049 172 Q HA -0.219 4.124 4.340 0.005 0.000 0.198 172 Q C 2.085 178.138 176.000 0.089 0.000 0.971 172 Q CA 1.788 57.653 55.803 0.103 0.000 0.833 172 Q CB -0.103 28.777 28.738 0.237 0.000 0.896 172 Q HN 0.502 nan 8.270 nan 0.000 0.434 173 H N -0.437 118.530 119.070 -0.172 0.000 2.320 173 H HA 0.081 4.638 4.556 0.003 0.000 0.309 173 H C 2.022 177.239 175.328 -0.184 0.000 1.057 173 H CA 1.503 57.387 56.048 -0.273 0.000 1.374 173 H CB -0.330 28.783 29.762 -1.081 0.000 1.421 173 H HN 0.226 nan 8.280 nan 0.000 0.532 174 G N -1.308 107.273 108.800 -0.364 0.000 2.448 174 G HA2 -0.188 3.775 3.960 0.005 0.000 0.219 174 G HA3 -0.188 3.775 3.960 0.005 0.000 0.219 174 G C 1.206 175.937 174.900 -0.282 0.000 1.127 174 G CA 1.465 46.377 45.100 -0.314 0.000 0.766 174 G HN 0.489 nan 8.290 nan 0.000 0.552 175 T N 0.060 114.520 114.554 -0.156 0.000 3.286 175 T HA 0.194 4.546 4.350 0.005 0.000 0.237 175 T C 2.363 177.107 174.700 0.074 0.000 0.969 175 T CA 0.023 62.069 62.100 -0.089 0.000 1.298 175 T CB -0.227 68.583 68.868 -0.097 0.000 1.053 175 T HN 0.053 nan 8.240 nan 0.000 0.402 176 L N 0.701 121.978 121.223 0.091 0.000 1.994 176 L HA -0.109 4.233 4.340 0.005 0.000 0.208 176 L C 2.639 179.744 176.870 0.393 0.000 1.071 176 L CA 1.875 56.872 54.840 0.261 0.000 0.745 176 L CB -0.733 41.361 42.059 0.057 0.000 0.892 176 L HN 0.469 nan 8.230 nan 0.000 0.431 177 H N -0.726 118.425 119.070 0.135 0.000 2.353 177 H HA -0.252 4.306 4.556 0.003 0.000 0.300 177 H C 2.268 177.636 175.328 0.068 0.000 1.090 177 H CA 1.502 57.630 56.048 0.134 0.000 1.327 177 H CB 0.082 29.914 29.762 0.117 0.000 1.383 177 H HN 0.232 nan 8.280 nan 0.000 0.508 178 F N 0.815 120.633 119.950 -0.219 0.000 2.154 178 F HA -0.239 4.292 4.527 0.007 0.000 0.301 178 F C 2.060 177.698 175.800 -0.269 0.000 1.087 178 F CA 1.349 58.951 58.000 -0.664 0.000 1.274 178 F CB -0.340 38.200 39.000 -0.767 0.000 1.009 178 F HN 0.239 nan 8.300 nan 0.000 0.485 179 C N 0.464 119.815 119.300 0.086 0.000 2.626 179 C HA 0.417 4.880 4.460 0.005 0.000 0.266 179 C C 1.916 176.841 174.990 -0.107 0.000 1.317 179 C CA 0.677 59.721 59.018 0.043 0.000 1.716 179 C CB -1.110 26.734 27.740 0.173 0.000 1.819 179 C HN 0.874 nan 8.230 nan 0.000 0.578 180 G N -0.119 108.672 108.800 -0.015 0.000 2.176 180 G HA2 -0.227 3.736 3.960 0.005 0.000 0.232 180 G HA3 -0.227 3.736 3.960 0.005 0.000 0.232 180 G C -0.001 174.893 174.900 -0.009 0.000 0.986 180 G CA -0.488 44.588 45.100 -0.039 0.000 0.643 180 G HN 0.374 nan 8.290 nan 0.000 0.522 181 F N 1.283 121.279 119.950 0.076 0.000 2.563 181 F HA 0.533 5.063 4.527 0.005 0.000 0.363 181 F C 1.007 176.810 175.800 0.006 0.000 1.123 181 F CA 0.150 58.188 58.000 0.063 0.000 1.307 181 F CB 0.749 39.812 39.000 0.105 0.000 1.115 181 F HN -0.151 nan 8.300 nan 0.000 0.592 182 K N 2.090 122.624 120.400 0.223 0.000 2.227 182 K HA 0.425 4.747 4.320 0.005 0.000 0.280 182 K C -1.048 175.591 176.600 0.064 0.000 1.041 182 K CA -0.337 55.987 56.287 0.061 0.000 0.905 182 K CB 1.114 33.644 32.500 0.050 0.000 1.068 182 K HN 0.285 nan 8.250 nan 0.000 0.470 183 V N 5.537 125.429 119.914 -0.037 0.000 2.364 183 V HA 0.259 4.382 4.120 0.005 0.000 0.272 183 V C 0.269 176.297 176.094 -0.110 0.000 1.036 183 V CA -0.800 61.462 62.300 -0.064 0.000 0.880 183 V CB 0.350 32.110 31.823 -0.106 0.000 0.991 183 V HN 0.581 nan 8.190 nan 0.000 0.460 184 L N 3.685 124.869 121.223 -0.065 0.000 2.453 184 L HA 0.523 4.865 4.340 0.005 0.000 0.261 184 L C 1.112 177.933 176.870 -0.080 0.000 1.179 184 L CA -0.338 54.462 54.840 -0.067 0.000 0.813 184 L CB 0.675 42.710 42.059 -0.041 0.000 1.110 184 L HN 0.745 nan 8.230 nan 0.000 0.466 185 A N 3.724 126.508 122.820 -0.059 0.000 2.565 185 A HA 0.226 4.549 4.320 0.005 0.000 0.237 185 A C -2.065 175.525 177.584 0.010 0.000 1.053 185 A CA -0.743 51.285 52.037 -0.015 0.000 0.755 185 A CB -0.760 18.274 19.000 0.057 0.000 0.980 185 A HN 0.469 nan 8.150 nan 0.000 0.506 186 P HA 0.161 nan 4.420 nan 0.000 0.272 186 P C -0.828 176.441 177.300 -0.052 0.000 1.223 186 P CA -0.141 62.951 63.100 -0.013 0.000 0.784 186 P CB 0.712 32.414 31.700 0.004 0.000 0.923 187 Q N 1.952 121.660 119.800 -0.154 0.000 2.372 187 Q HA 0.465 4.808 4.340 0.005 0.000 0.259 187 Q C -1.069 174.724 176.000 -0.345 0.000 0.993 187 Q CA -0.172 55.491 55.803 -0.235 0.000 0.854 187 Q CB -0.029 28.434 28.738 -0.457 0.000 1.231 187 Q HN 0.349 nan 8.270 nan 0.000 0.462 188 I N 2.856 123.233 120.570 -0.322 0.000 2.382 188 I HA 0.326 4.499 4.170 0.005 0.000 0.286 188 I C -0.499 175.295 176.117 -0.537 0.000 1.002 188 I CA -0.699 60.283 61.300 -0.530 0.000 1.135 188 I CB 1.951 39.507 38.000 -0.740 0.000 1.288 188 I HN 0.481 nan 8.210 nan 0.000 0.448 189 S N 6.504 121.945 115.700 -0.432 0.000 2.466 189 S HA 0.439 4.912 4.470 0.005 0.000 0.313 189 S C -0.258 174.188 174.600 -0.257 0.000 1.078 189 S CA -0.514 57.567 58.200 -0.197 0.000 1.115 189 S CB -0.182 63.067 63.200 0.082 0.000 1.006 189 S HN 0.239 nan 8.310 nan 0.000 0.487 190 F N 2.030 121.945 119.950 -0.057 0.000 2.484 190 F HA 0.336 4.866 4.527 0.004 0.000 0.360 190 F C 1.288 177.036 175.800 -0.087 0.000 1.101 190 F CA -0.499 57.471 58.000 -0.050 0.000 1.251 190 F CB 0.177 39.175 39.000 -0.004 0.000 1.132 190 F HN 0.721 nan 8.300 nan 0.000 0.570 191 A N 4.171 127.072 122.820 0.135 0.000 2.049 191 A HA -0.200 4.122 4.320 0.005 0.000 0.263 191 A C -1.511 176.003 177.584 -0.118 0.000 1.316 191 A CA 0.326 52.374 52.037 0.018 0.000 0.759 191 A CB -1.410 17.625 19.000 0.058 0.000 1.141 191 A HN 0.601 nan 8.150 nan 0.000 0.325 192 P HA -0.126 nan 4.420 nan 0.000 0.221 192 P C 1.052 178.162 177.300 -0.318 0.000 1.150 192 P CA 1.302 64.081 63.100 -0.535 0.000 0.800 192 P CB 0.166 31.102 31.700 -1.273 0.000 0.787 193 E N -0.601 119.486 120.200 -0.189 0.000 2.150 193 E HA -0.083 4.270 4.350 0.005 0.000 0.193 193 E C 1.894 178.450 176.600 -0.073 0.000 0.985 193 E CA 0.680 57.019 56.400 -0.101 0.000 0.814 193 E CB -0.174 29.494 29.700 -0.054 0.000 0.752 193 E HN 0.202 nan 8.360 nan 0.000 0.466 194 I N 0.772 121.301 120.570 -0.069 0.000 2.585 194 I HA 0.043 4.216 4.170 0.005 0.000 0.254 194 I C 1.358 177.447 176.117 -0.048 0.000 1.129 194 I CA 0.203 61.477 61.300 -0.044 0.000 1.455 194 I CB -1.084 36.901 38.000 -0.025 0.000 1.111 194 I HN -0.101 nan 8.210 nan 0.000 0.433 195 A N 1.415 124.193 122.820 -0.071 0.000 2.475 195 A HA 0.266 4.589 4.320 0.005 0.000 0.239 195 A C 0.919 178.474 177.584 -0.049 0.000 1.087 195 A CA 0.263 52.263 52.037 -0.061 0.000 0.779 195 A CB 0.000 18.947 19.000 -0.089 0.000 1.036 195 A HN 0.451 nan 8.150 nan 0.000 0.506 196 S N -0.289 115.395 115.700 -0.026 0.000 2.707 196 S HA 0.345 4.818 4.470 0.005 0.000 0.276 196 S C 0.655 175.254 174.600 -0.002 0.000 1.179 196 S CA -0.296 57.897 58.200 -0.012 0.000 0.992 196 S CB 0.721 63.919 63.200 -0.003 0.000 1.030 196 S HN 0.639 nan 8.310 nan 0.000 0.554 197 E N 1.200 121.406 120.200 0.010 0.000 2.058 197 E HA -0.164 4.189 4.350 0.005 0.000 0.194 197 E C 1.850 178.472 176.600 0.036 0.000 0.997 197 E CA 1.647 58.063 56.400 0.027 0.000 0.801 197 E CB -0.641 29.074 29.700 0.025 0.000 0.746 197 E HN 0.766 nan 8.360 nan 0.000 0.450 198 E N 1.052 121.268 120.200 0.027 0.000 2.118 198 E HA -0.169 4.184 4.350 0.005 0.000 0.195 198 E C 2.009 178.632 176.600 0.038 0.000 0.992 198 E CA 1.248 57.666 56.400 0.030 0.000 0.804 198 E CB -0.183 29.530 29.700 0.021 0.000 0.741 198 E HN 0.418 nan 8.360 nan 0.000 0.458 199 E N 0.250 120.469 120.200 0.031 0.000 2.072 199 E HA -0.065 4.287 4.350 0.005 0.000 0.190 199 E C 2.172 178.807 176.600 0.059 0.000 0.982 199 E CA 0.613 57.034 56.400 0.035 0.000 0.803 199 E CB -0.080 29.628 29.700 0.012 0.000 0.755 199 E HN 0.147 nan 8.360 nan 0.000 0.453 200 R N 0.961 121.494 120.500 0.056 0.000 2.073 200 R HA -0.085 4.258 4.340 0.005 0.000 0.234 200 R C 2.276 178.715 176.300 0.231 0.000 1.134 200 R CA 0.997 57.180 56.100 0.138 0.000 0.952 200 R CB -0.087 30.284 30.300 0.117 0.000 0.850 200 R HN -0.036 nan 8.270 nan 0.000 0.433 201 K N 0.025 120.510 120.400 0.140 0.000 2.063 201 K HA -0.085 4.238 4.320 0.005 0.000 0.208 201 K C 2.168 178.829 176.600 0.103 0.000 1.048 201 K CA 1.615 57.968 56.287 0.110 0.000 0.928 201 K CB -0.767 31.774 32.500 0.068 0.000 0.713 201 K HN 0.355 nan 8.250 nan 0.000 0.442 202 G N 1.292 110.148 108.800 0.093 0.000 2.422 202 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 202 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 202 G C 1.638 176.605 174.900 0.112 0.000 1.146 202 G CA 0.863 46.013 45.100 0.084 0.000 0.769 202 G HN 0.195 nan 8.290 nan 0.000 0.547 203 M N 0.570 120.265 119.600 0.158 0.000 2.099 203 M HA -0.056 4.427 4.480 0.005 0.000 0.262 203 M C 2.864 179.278 176.300 0.191 0.000 1.067 203 M CA 1.654 57.075 55.300 0.203 0.000 1.124 203 M CB -0.553 32.244 32.600 0.328 0.000 1.353 203 M HN 0.236 nan 8.290 nan 0.000 0.410 204 V N -1.549 118.465 119.914 0.167 0.000 2.358 204 V HA -0.087 4.036 4.120 0.005 0.000 0.246 204 V C 2.416 178.575 176.094 0.110 0.000 1.047 204 V CA 1.689 64.031 62.300 0.070 0.000 1.035 204 V CB -1.730 30.078 31.823 -0.024 0.000 0.658 204 V HN 0.368 nan 8.190 nan 0.000 0.452 205 A N 0.807 123.678 122.820 0.085 0.000 1.933 205 A HA 0.097 4.420 4.320 0.005 0.000 0.218 205 A C 2.496 180.119 177.584 0.066 0.000 1.175 205 A CA 2.274 54.344 52.037 0.054 0.000 0.628 205 A CB -1.068 17.958 19.000 0.043 0.000 0.814 205 A HN 0.967 nan 8.150 nan 0.000 0.444 206 A N -1.278 121.604 122.820 0.103 0.000 1.933 206 A HA -0.184 4.139 4.320 0.005 0.000 0.218 206 A C 2.118 179.802 177.584 0.166 0.000 1.175 206 A CA 1.285 53.387 52.037 0.109 0.000 0.628 206 A CB -0.904 18.166 19.000 0.116 0.000 0.814 206 A HN 0.869 nan 8.150 nan 0.000 0.444 207 W N 1.629 122.900 121.300 -0.049 0.000 2.378 207 W HA -0.248 4.414 4.660 0.004 0.000 0.313 207 W C 2.566 179.035 176.519 -0.084 0.000 1.197 207 W CA 2.032 59.330 57.345 -0.078 0.000 1.304 207 W CB -0.145 29.250 29.460 -0.108 0.000 1.148 207 W HN 0.522 nan 8.180 nan 0.000 0.494 208 S N 0.736 116.370 115.700 -0.111 0.000 2.359 208 S HA -0.318 4.154 4.470 0.005 0.000 0.224 208 S C 1.637 176.110 174.600 -0.212 0.000 1.035 208 S CA 1.704 59.750 58.200 -0.257 0.000 1.018 208 S CB -1.062 62.061 63.200 -0.128 0.000 0.876 208 S HN 0.499 nan 8.310 nan 0.000 0.448 209 Q N 0.856 120.594 119.800 -0.103 0.000 2.084 209 Q HA -0.095 4.248 4.340 0.005 0.000 0.202 209 Q C 2.534 178.470 176.000 -0.107 0.000 0.978 209 Q CA 1.504 57.260 55.803 -0.079 0.000 0.844 209 Q CB -0.268 28.454 28.738 -0.027 0.000 0.898 209 Q HN 0.658 nan 8.270 nan 0.000 0.426 210 R N 0.919 121.357 120.500 -0.103 0.000 2.081 210 R HA -0.128 4.215 4.340 0.005 0.000 0.235 210 R C 2.103 178.252 176.300 -0.252 0.000 1.131 210 R CA 1.004 57.036 56.100 -0.114 0.000 0.960 210 R CB -0.200 30.098 30.300 -0.003 0.000 0.856 210 R HN 0.244 nan 8.270 nan 0.000 0.436 211 L N 0.795 121.759 121.223 -0.432 0.000 2.265 211 L HA -0.187 4.155 4.340 0.005 0.000 0.215 211 L C 2.455 179.131 176.870 -0.323 0.000 1.117 211 L CA 1.229 55.759 54.840 -0.517 0.000 0.782 211 L CB -0.355 41.286 42.059 -0.697 0.000 0.914 211 L HN 0.355 nan 8.230 nan 0.000 0.441 212 Q N -0.515 119.156 119.800 -0.216 0.000 2.170 212 Q HA -0.163 4.180 4.340 0.005 0.000 0.203 212 Q C 1.406 177.358 176.000 -0.080 0.000 0.976 212 Q CA 1.891 57.624 55.803 -0.117 0.000 0.858 212 Q CB -0.105 28.584 28.738 -0.082 0.000 0.907 212 Q HN 0.586 nan 8.270 nan 0.000 0.433 213 T N -2.773 111.714 114.554 -0.112 0.000 3.296 213 T HA 0.257 4.610 4.350 0.005 0.000 0.285 213 T C 1.327 175.944 174.700 -0.138 0.000 1.014 213 T CA -0.373 61.685 62.100 -0.070 0.000 0.920 213 T CB -0.493 68.352 68.868 -0.038 0.000 1.143 213 T HN 0.348 nan 8.240 nan 0.000 0.522 214 I N -2.753 117.627 120.570 -0.318 0.000 2.361 214 I HA 0.060 4.233 4.170 0.005 0.000 0.251 214 I C 1.736 177.598 176.117 -0.424 0.000 1.133 214 I CA 0.837 61.860 61.300 -0.461 0.000 1.413 214 I CB -0.650 36.894 38.000 -0.761 0.000 1.073 214 I HN 0.257 nan 8.210 nan 0.000 0.424 215 W N 1.519 122.796 121.300 -0.037 0.000 2.825 215 W HA 0.044 4.706 4.660 0.003 0.000 0.243 215 W C 1.891 178.400 176.519 -0.017 0.000 1.293 215 W CA -0.190 57.140 57.345 -0.024 0.000 1.403 215 W CB -0.072 29.372 29.460 -0.027 0.000 1.134 215 W HN -0.003 nan 8.180 nan 0.000 0.666 216 K N 0.364 120.837 120.400 0.122 0.000 2.361 216 K HA 0.066 4.389 4.320 0.005 0.000 0.194 216 K C 0.307 176.931 176.600 0.040 0.000 1.032 216 K CA 0.286 56.620 56.287 0.080 0.000 1.048 216 K CB -0.029 32.503 32.500 0.054 0.000 0.842 216 K HN 0.074 nan 8.250 nan 0.000 0.526 217 E N 1.268 121.473 120.200 0.008 0.000 2.404 217 E HA 0.022 4.374 4.350 0.005 0.000 0.261 217 E C -0.558 176.046 176.600 0.008 0.000 1.074 217 E CA 0.316 56.712 56.400 -0.007 0.000 0.917 217 E CB 0.563 30.237 29.700 -0.044 0.000 0.965 217 E HN 0.130 nan 8.360 nan 0.000 0.433 218 E N 2.377 122.578 120.200 0.002 0.000 2.191 218 E HA 0.285 4.637 4.350 0.005 0.000 0.274 218 E C -2.303 174.283 176.600 -0.023 0.000 0.948 218 E CA -2.085 54.315 56.400 -0.000 0.000 0.802 218 E CB 1.215 30.917 29.700 0.003 0.000 1.137 218 E HN 0.253 nan 8.360 nan 0.000 0.397 219 P HA 0.013 nan 4.420 nan 0.000 0.269 219 P C -0.296 176.932 177.300 -0.120 0.000 1.215 219 P CA -0.059 62.997 63.100 -0.074 0.000 0.780 219 P CB 0.334 31.995 31.700 -0.065 0.000 0.898 220 I N -0.120 120.318 120.570 -0.219 0.000 2.764 220 I HA 0.414 4.586 4.170 0.005 0.000 0.294 220 I C -2.059 173.847 176.117 -0.352 0.000 1.045 220 I CA -2.504 58.585 61.300 -0.352 0.000 1.340 220 I CB 0.579 38.121 38.000 -0.763 0.000 1.436 220 I HN 0.166 nan 8.210 nan 0.000 0.567 221 P HA 0.093 nan 4.420 nan 0.000 0.268 221 P C -0.312 176.907 177.300 -0.135 0.000 1.541 221 P CA -0.253 62.771 63.100 -0.127 0.000 1.093 221 P CB 0.221 31.932 31.700 0.018 0.000 1.551 222 C N 5.289 124.510 119.300 -0.132 0.000 2.894 222 C HA 0.209 4.672 4.460 0.005 0.000 0.430 222 C C 1.011 176.249 174.990 0.413 0.000 1.048 222 C CA 0.395 59.475 59.018 0.103 0.000 1.158 222 C CB -2.352 25.418 27.740 0.050 0.000 1.634 222 C HN 0.669 nan 8.230 nan 0.000 0.565 223 T N 0.427 115.264 114.554 0.471 0.000 2.907 223 T HA 0.637 4.990 4.350 0.005 0.000 0.290 223 T C 0.955 176.009 174.700 0.591 0.000 1.066 223 T CA -0.079 62.296 62.100 0.459 0.000 1.012 223 T CB 1.557 70.627 68.868 0.337 0.000 1.184 223 T HN 0.400 nan 8.240 nan 0.000 0.522 224 A N 0.087 123.156 122.820 0.414 0.000 1.972 224 A HA -0.121 4.202 4.320 0.005 0.000 0.219 224 A C 2.185 179.922 177.584 0.255 0.000 1.169 224 A CA 1.835 53.997 52.037 0.208 0.000 0.635 224 A CB -1.421 17.662 19.000 0.139 0.000 0.810 224 A HN 1.033 nan 8.150 nan 0.000 0.446 225 H N -2.001 117.198 119.070 0.215 0.000 2.321 225 H HA -0.211 4.348 4.556 0.006 0.000 0.300 225 H C 1.991 177.409 175.328 0.151 0.000 1.087 225 H CA 2.142 58.291 56.048 0.168 0.000 1.319 225 H CB -0.566 29.287 29.762 0.151 0.000 1.379 225 H HN 0.683 nan 8.280 nan 0.000 0.501 226 W N 1.376 122.847 121.300 0.285 0.000 2.335 226 W HA -0.222 4.440 4.660 0.004 0.000 0.311 226 W C 2.432 178.874 176.519 -0.129 0.000 1.213 226 W CA 2.404 59.807 57.345 0.097 0.000 1.274 226 W CB -0.470 29.003 29.460 0.022 0.000 1.148 226 W HN 0.372 nan 8.180 nan 0.000 0.498 227 H N -2.392 116.717 119.070 0.065 0.000 2.403 227 H HA 0.011 4.570 4.556 0.004 0.000 0.298 227 H C 1.335 176.243 175.328 -0.700 0.000 1.059 227 H CA 2.296 58.084 56.048 -0.432 0.000 1.363 227 H CB -0.442 28.904 29.762 -0.692 0.000 1.410 227 H HN 0.157 nan 8.280 nan 0.000 0.528 228 F N -1.335 118.672 119.950 0.095 0.000 2.640 228 F HA 0.320 4.849 4.527 0.003 0.000 0.285 228 F C 1.936 177.680 175.800 -0.093 0.000 1.031 228 F CA 0.159 58.188 58.000 0.049 0.000 1.240 228 F CB -0.557 38.407 39.000 -0.061 0.000 1.011 228 F HN 0.079 nan 8.300 nan 0.000 0.656 229 G N 0.301 109.050 108.800 -0.084 0.000 2.593 229 G HA2 0.266 4.229 3.960 0.005 0.000 0.279 229 G HA3 0.266 4.229 3.960 0.005 0.000 0.279 229 G C -0.462 174.194 174.900 -0.408 0.000 1.329 229 G CA 0.146 44.977 45.100 -0.449 0.000 1.036 229 G HN 0.209 nan 8.290 nan 0.000 0.555 230 Q N 0.000 119.515 119.800 -0.475 0.000 2.315 230 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 230 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 230 Q CB 0.000 28.691 28.738 -0.079 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481