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 1sg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.489 177.584 -0.158 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 2 G N 1.009 109.717 108.800 -0.154 0.000 2.535 2 G HA2 0.690 4.648 3.960 -0.004 0.000 0.303 2 G HA3 0.690 4.648 3.960 -0.004 0.000 0.303 2 G C -0.647 174.092 174.900 -0.269 0.000 1.237 2 G CA -0.524 44.456 45.100 -0.201 0.000 0.986 2 G HN 0.477 nan 8.290 nan 0.000 0.494 3 K N -0.127 120.078 120.400 -0.325 0.000 2.477 3 K HA 0.420 4.738 4.320 -0.004 0.000 0.255 3 K C -0.795 175.728 176.600 -0.129 0.000 0.952 3 K CA -0.679 55.392 56.287 -0.360 0.000 0.826 3 K CB 2.721 34.634 32.500 -0.978 0.000 1.331 3 K HN 0.462 nan 8.250 nan 0.000 0.437 4 K N 1.161 121.554 120.400 -0.012 0.000 2.221 4 K HA 0.590 4.908 4.320 -0.004 0.000 0.258 4 K C -0.734 175.961 176.600 0.158 0.000 0.944 4 K CA -0.899 55.427 56.287 0.065 0.000 0.823 4 K CB 2.015 34.549 32.500 0.056 0.000 1.113 4 K HN 0.182 nan 8.250 nan 0.000 0.431 5 V N 3.582 123.582 119.914 0.142 0.000 2.656 5 V HA 0.383 4.501 4.120 -0.004 0.000 0.307 5 V C -1.099 175.033 176.094 0.064 0.000 1.051 5 V CA -1.044 61.339 62.300 0.137 0.000 0.893 5 V CB 1.776 33.684 31.823 0.141 0.000 0.999 5 V HN 0.561 nan 8.190 nan 0.000 0.426 6 L N 6.091 127.332 121.223 0.030 0.000 2.333 6 L HA 0.688 5.026 4.340 -0.004 0.000 0.280 6 L C -0.773 176.022 176.870 -0.125 0.000 1.004 6 L CA 0.085 54.913 54.840 -0.020 0.000 0.820 6 L CB 1.287 43.355 42.059 0.015 0.000 1.247 6 L HN 0.571 nan 8.230 nan 0.000 0.416 7 I N 6.049 126.546 120.570 -0.122 0.000 2.355 7 I HA 0.336 4.504 4.170 -0.004 0.000 0.288 7 I C -0.665 175.326 176.117 -0.209 0.000 0.999 7 I CA -0.867 60.337 61.300 -0.160 0.000 1.163 7 I CB 1.714 39.673 38.000 -0.069 0.000 1.316 7 I HN 0.270 nan 8.210 nan 0.000 0.454 8 V N 7.258 126.932 119.914 -0.401 0.000 2.334 8 V HA 0.160 4.278 4.120 -0.004 0.000 0.267 8 V C -0.580 175.420 176.094 -0.158 0.000 1.040 8 V CA -0.562 61.462 62.300 -0.460 0.000 0.866 8 V CB 0.568 31.809 31.823 -0.970 0.000 1.019 8 V HN 0.464 nan 8.190 nan 0.000 0.468 9 Y N 4.490 124.679 120.300 -0.185 0.000 2.341 9 Y HA 0.691 5.239 4.550 -0.004 0.000 0.337 9 Y C 0.165 176.058 175.900 -0.012 0.000 1.014 9 Y CA -1.120 56.950 58.100 -0.049 0.000 1.111 9 Y CB 1.639 40.091 38.460 -0.012 0.000 1.194 9 Y HN 0.590 nan 8.280 nan 0.000 0.462 10 A N 6.669 129.252 122.820 -0.394 0.000 2.978 10 A HA 0.396 4.714 4.320 -0.004 0.000 0.341 10 A C -1.519 175.962 177.584 -0.172 0.000 1.105 10 A CA -0.330 51.513 52.037 -0.324 0.000 0.819 10 A CB -0.247 18.610 19.000 -0.237 0.000 1.080 10 A HN 0.829 nan 8.150 nan 0.000 0.476 11 H N 0.503 119.293 119.070 -0.467 0.000 2.974 11 H HA 0.286 4.839 4.556 -0.004 0.000 0.366 11 H C -0.020 175.160 175.328 -0.246 0.000 1.155 11 H CA -0.251 55.630 56.048 -0.278 0.000 1.186 11 H CB 1.956 31.560 29.762 -0.263 0.000 1.799 11 H HN 0.468 nan 8.280 nan 0.000 0.541 12 Q N 1.374 120.905 119.800 -0.447 0.000 2.311 12 Q HA -0.007 4.331 4.340 -0.004 0.000 0.203 12 Q C -0.046 175.994 176.000 0.067 0.000 0.954 12 Q CA 0.743 56.328 55.803 -0.363 0.000 0.885 12 Q CB 0.507 28.896 28.738 -0.582 0.000 0.963 12 Q HN 0.340 nan 8.270 nan 0.000 0.471 13 E N 0.172 120.593 120.200 0.369 0.000 2.155 13 E HA 0.204 4.552 4.350 -0.004 0.000 0.264 13 E C -2.197 174.493 176.600 0.150 0.000 0.886 13 E CA -2.716 53.813 56.400 0.214 0.000 0.752 13 E CB 1.280 31.096 29.700 0.193 0.000 1.133 13 E HN -0.196 nan 8.360 nan 0.000 0.414 14 P HA -0.131 nan 4.420 nan 0.000 0.218 14 P C 0.043 177.357 177.300 0.024 0.000 1.148 14 P CA 1.323 64.478 63.100 0.092 0.000 0.822 14 P CB 0.265 32.007 31.700 0.069 0.000 0.784 15 K N -0.330 120.081 120.400 0.019 0.000 2.487 15 K HA 0.084 4.402 4.320 -0.004 0.000 0.192 15 K C 0.965 177.556 176.600 -0.016 0.000 1.027 15 K CA 0.048 56.337 56.287 0.003 0.000 1.054 15 K CB -0.165 32.346 32.500 0.018 0.000 0.824 15 K HN 0.258 nan 8.250 nan 0.000 0.510 16 S N -0.254 115.399 115.700 -0.078 0.000 2.617 16 S HA 0.046 4.514 4.470 -0.004 0.000 0.259 16 S C 0.903 175.462 174.600 -0.069 0.000 1.301 16 S CA -0.698 57.413 58.200 -0.150 0.000 0.984 16 S CB 0.377 63.188 63.200 -0.649 0.000 0.954 16 S HN 0.184 nan 8.310 nan 0.000 0.572 17 F N 1.490 121.348 119.950 -0.154 0.000 2.171 17 F HA -0.054 4.472 4.527 -0.003 0.000 0.300 17 F C 2.259 178.001 175.800 -0.098 0.000 1.090 17 F CA 1.680 59.624 58.000 -0.093 0.000 1.293 17 F CB -0.606 38.354 39.000 -0.067 0.000 1.013 17 F HN 0.624 nan 8.300 nan 0.000 0.486 18 N N 0.270 118.937 118.700 -0.055 0.000 2.120 18 N HA -0.145 4.593 4.740 -0.004 0.000 0.188 18 N C 2.113 177.644 175.510 0.036 0.000 1.024 18 N CA 1.343 54.383 53.050 -0.017 0.000 0.852 18 N CB -0.778 37.767 38.487 0.097 0.000 1.003 18 N HN 0.446 nan 8.380 nan 0.000 0.424 19 G N 0.271 109.063 108.800 -0.013 0.000 2.422 19 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.218 19 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.218 19 G C 1.750 176.559 174.900 -0.151 0.000 1.146 19 G CA 0.757 45.831 45.100 -0.042 0.000 0.769 19 G HN 0.245 nan 8.290 nan 0.000 0.547 20 S N 0.321 115.916 115.700 -0.174 0.000 2.383 20 S HA 0.043 4.510 4.470 -0.004 0.000 0.227 20 S C 2.272 176.754 174.600 -0.197 0.000 1.026 20 S CA 0.592 58.675 58.200 -0.196 0.000 0.981 20 S CB -0.180 62.875 63.200 -0.242 0.000 0.818 20 S HN 0.309 nan 8.310 nan 0.000 0.472 21 L N 1.355 122.423 121.223 -0.259 0.000 2.093 21 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 21 L C 2.704 179.626 176.870 0.086 0.000 1.085 21 L CA 1.028 55.809 54.840 -0.098 0.000 0.755 21 L CB -0.428 41.441 42.059 -0.316 0.000 0.904 21 L HN 0.222 nan 8.230 nan 0.000 0.435 22 K N 0.590 120.958 120.400 -0.054 0.000 2.025 22 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 22 K C 1.741 178.264 176.600 -0.127 0.000 1.049 22 K CA 1.413 57.632 56.287 -0.113 0.000 0.933 22 K CB -0.126 32.093 32.500 -0.468 0.000 0.714 22 K HN 0.303 nan 8.250 nan 0.000 0.438 23 N N 0.899 119.507 118.700 -0.155 0.000 2.188 23 N HA -0.123 4.615 4.740 -0.004 0.000 0.184 23 N C 1.938 177.392 175.510 -0.093 0.000 1.018 23 N CA 0.991 53.965 53.050 -0.126 0.000 0.858 23 N CB -0.375 38.041 38.487 -0.118 0.000 0.989 23 N HN -0.014 nan 8.380 nan 0.000 0.426 24 V N 1.613 121.483 119.914 -0.072 0.000 2.407 24 V HA -0.187 3.931 4.120 -0.004 0.000 0.248 24 V C 2.382 178.381 176.094 -0.159 0.000 1.055 24 V CA 1.751 63.998 62.300 -0.088 0.000 1.049 24 V CB -0.849 30.949 31.823 -0.042 0.000 0.662 24 V HN 0.293 nan 8.190 nan 0.000 0.455 25 A N -0.382 122.355 122.820 -0.137 0.000 1.898 25 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 25 A C 2.377 179.872 177.584 -0.148 0.000 1.181 25 A CA 1.898 53.803 52.037 -0.221 0.000 0.620 25 A CB -0.595 18.372 19.000 -0.054 0.000 0.819 25 A HN 0.328 nan 8.150 nan 0.000 0.442 26 V N 0.780 120.633 119.914 -0.101 0.000 2.295 26 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 26 V C 2.193 178.241 176.094 -0.076 0.000 1.049 26 V CA 2.286 64.537 62.300 -0.081 0.000 1.024 26 V CB -0.823 30.952 31.823 -0.080 0.000 0.648 26 V HN 0.505 nan 8.190 nan 0.000 0.447 27 D N -0.240 120.109 120.400 -0.085 0.000 2.092 27 D HA -0.191 4.447 4.640 -0.004 0.000 0.193 27 D C 2.206 178.459 176.300 -0.078 0.000 0.994 27 D CA 1.661 55.616 54.000 -0.074 0.000 0.828 27 D CB -0.182 40.573 40.800 -0.074 0.000 0.963 27 D HN 0.473 nan 8.370 nan 0.000 0.450 28 E N 0.814 120.946 120.200 -0.113 0.000 2.047 28 E HA -0.075 4.273 4.350 -0.004 0.000 0.191 28 E C 2.278 178.830 176.600 -0.080 0.000 0.987 28 E CA 0.720 57.049 56.400 -0.117 0.000 0.799 28 E CB -0.462 29.120 29.700 -0.196 0.000 0.752 28 E HN 0.240 nan 8.360 nan 0.000 0.449 29 L N 0.054 121.228 121.223 -0.082 0.000 2.141 29 L HA -0.099 4.239 4.340 -0.004 0.000 0.209 29 L C 2.639 179.516 176.870 0.011 0.000 1.094 29 L CA 1.259 56.096 54.840 -0.004 0.000 0.763 29 L CB -0.541 41.519 42.059 0.002 0.000 0.908 29 L HN 0.157 nan 8.230 nan 0.000 0.437 30 S N 0.066 115.755 115.700 -0.018 0.000 2.368 30 S HA -0.219 4.249 4.470 -0.004 0.000 0.224 30 S C 2.216 176.807 174.600 -0.015 0.000 1.029 30 S CA 1.250 59.441 58.200 -0.015 0.000 0.988 30 S CB -0.161 63.024 63.200 -0.025 0.000 0.838 30 S HN 0.357 nan 8.310 nan 0.000 0.462 31 R N 0.449 120.935 120.500 -0.023 0.000 2.096 31 R HA -0.060 4.278 4.340 -0.004 0.000 0.235 31 R C 2.241 178.534 176.300 -0.012 0.000 1.127 31 R CA 1.753 57.840 56.100 -0.021 0.000 0.968 31 R CB -0.342 29.941 30.300 -0.029 0.000 0.861 31 R HN 0.522 nan 8.270 nan 0.000 0.440 32 Q N -0.998 118.803 119.800 0.001 0.000 2.437 32 Q HA 0.002 4.340 4.340 -0.004 0.000 0.210 32 Q C 0.828 176.824 176.000 -0.007 0.000 0.972 32 Q CA 0.848 56.660 55.803 0.015 0.000 0.903 32 Q CB 0.391 29.172 28.738 0.072 0.000 0.967 32 Q HN 0.735 nan 8.270 nan 0.000 0.486 33 G N -0.235 108.558 108.800 -0.011 0.000 2.159 33 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.227 33 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.227 33 G C 0.161 175.041 174.900 -0.033 0.000 0.986 33 G CA -0.174 44.910 45.100 -0.027 0.000 0.651 33 G HN 0.349 nan 8.290 nan 0.000 0.523 34 C N 1.171 120.465 119.300 -0.010 0.000 2.656 34 C HA 0.608 5.066 4.460 -0.004 0.000 0.391 34 C C 1.269 176.262 174.990 0.005 0.000 1.300 34 C CA 0.290 59.307 59.018 -0.003 0.000 2.302 34 C CB 0.715 28.512 27.740 0.096 0.000 2.655 34 C HN 0.512 nan 8.230 nan 0.000 0.656 35 T N 2.318 116.874 114.554 0.004 0.000 2.780 35 T HA 0.467 4.815 4.350 -0.004 0.000 0.294 35 T C -0.274 174.446 174.700 0.033 0.000 0.949 35 T CA -0.122 61.985 62.100 0.011 0.000 1.074 35 T CB 0.500 69.372 68.868 0.006 0.000 0.910 35 T HN 0.473 nan 8.240 nan 0.000 0.501 36 V N 3.859 123.787 119.914 0.023 0.000 2.588 36 V HA 0.621 4.739 4.120 -0.004 0.000 0.304 36 V C 0.028 176.131 176.094 0.015 0.000 1.042 36 V CA -0.794 61.519 62.300 0.022 0.000 0.877 36 V CB 2.264 34.091 31.823 0.006 0.000 0.996 36 V HN 0.935 nan 8.190 nan 0.000 0.425 37 T N 3.396 117.960 114.554 0.016 0.000 2.886 37 T HA 0.675 5.022 4.350 -0.004 0.000 0.292 37 T C -0.797 173.902 174.700 -0.001 0.000 1.012 37 T CA -0.497 61.613 62.100 0.017 0.000 0.982 37 T CB 1.986 70.876 68.868 0.038 0.000 1.018 37 T HN 0.365 nan 8.240 nan 0.000 0.451 38 V N 2.245 122.158 119.914 -0.001 0.000 2.540 38 V HA 0.517 4.634 4.120 -0.004 0.000 0.302 38 V C -0.145 175.959 176.094 0.016 0.000 1.035 38 V CA -0.761 61.532 62.300 -0.013 0.000 0.873 38 V CB 2.106 33.908 31.823 -0.034 0.000 0.992 38 V HN 0.948 nan 8.190 nan 0.000 0.428 39 S N 2.946 118.644 115.700 -0.004 0.000 2.474 39 S HA 0.221 4.689 4.470 -0.004 0.000 0.320 39 S C -0.271 174.351 174.600 0.036 0.000 1.067 39 S CA -0.371 57.834 58.200 0.008 0.000 1.127 39 S CB 0.259 63.429 63.200 -0.050 0.000 0.971 39 S HN 0.810 nan 8.310 nan 0.000 0.472 40 D N 4.242 124.715 120.400 0.122 0.000 2.483 40 D HA 0.164 4.802 4.640 -0.004 0.000 0.220 40 D C 1.293 177.676 176.300 0.137 0.000 1.173 40 D CA -0.285 53.858 54.000 0.239 0.000 0.964 40 D CB 0.124 41.087 40.800 0.271 0.000 1.046 40 D HN 0.423 nan 8.370 nan 0.000 0.517 41 L N 2.659 123.885 121.223 0.005 0.000 2.021 41 L HA -0.282 4.056 4.340 -0.004 0.000 0.215 41 L C 1.703 178.573 176.870 0.000 0.000 1.074 41 L CA 1.320 56.122 54.840 -0.063 0.000 0.760 41 L CB -0.620 41.270 42.059 -0.281 0.000 0.889 41 L HN 0.437 nan 8.230 nan 0.000 0.433 42 Y N -0.187 120.143 120.300 0.050 0.000 2.242 42 Y HA -0.159 4.389 4.550 -0.004 0.000 0.291 42 Y C 2.647 178.604 175.900 0.095 0.000 1.137 42 Y CA 1.090 59.228 58.100 0.063 0.000 1.181 42 Y CB -0.663 37.807 38.460 0.017 0.000 0.989 42 Y HN 0.120 nan 8.280 nan 0.000 0.527 43 A N -0.408 122.570 122.820 0.262 0.000 2.015 43 A HA -0.162 4.156 4.320 -0.004 0.000 0.219 43 A C 2.051 179.734 177.584 0.165 0.000 1.163 43 A CA 1.570 53.725 52.037 0.196 0.000 0.646 43 A CB -0.703 18.408 19.000 0.184 0.000 0.806 43 A HN 0.470 nan 8.150 nan 0.000 0.448 44 M N -0.733 118.972 119.600 0.175 0.000 2.595 44 M HA 0.063 4.541 4.480 -0.004 0.000 0.248 44 M C -0.054 176.351 176.300 0.175 0.000 1.119 44 M CA 0.096 55.502 55.300 0.178 0.000 1.079 44 M CB -0.033 32.703 32.600 0.225 0.000 1.472 44 M HN 0.373 nan 8.290 nan 0.000 0.501 45 N N 0.820 119.623 118.700 0.172 0.000 2.735 45 N HA -0.207 4.531 4.740 -0.004 0.000 0.248 45 N C -0.555 175.033 175.510 0.131 0.000 1.083 45 N CA 0.531 53.665 53.050 0.141 0.000 0.703 45 N CB -1.611 36.937 38.487 0.101 0.000 1.005 45 N HN 0.320 nan 8.380 nan 0.000 0.550 46 F N 1.868 121.835 119.950 0.028 0.000 2.623 46 F HA 0.001 4.525 4.527 -0.004 0.000 0.383 46 F C 1.214 177.029 175.800 0.025 0.000 1.077 46 F CA -0.000 58.022 58.000 0.038 0.000 1.268 46 F CB 0.506 39.539 39.000 0.055 0.000 1.053 46 F HN 0.054 nan 8.300 nan 0.000 0.571 47 E N 8.243 128.042 120.200 -0.668 0.000 2.265 47 E HA 0.187 4.535 4.350 -0.004 0.000 0.272 47 E C -2.277 174.104 176.600 -0.364 0.000 1.067 47 E CA -1.754 54.388 56.400 -0.430 0.000 0.900 47 E CB 1.041 30.502 29.700 -0.398 0.000 1.017 47 E HN 0.314 nan 8.360 nan 0.000 0.431 48 P HA 0.107 nan 4.420 nan 0.000 0.238 48 P C -0.597 176.699 177.300 -0.006 0.000 1.183 48 P CA 0.153 63.281 63.100 0.047 0.000 0.813 48 P CB 0.442 32.189 31.700 0.078 0.000 0.944 49 R N 0.885 121.356 120.500 -0.049 0.000 2.442 49 R HA 0.491 4.829 4.340 -0.004 0.000 0.291 49 R C 0.192 176.429 176.300 -0.104 0.000 1.069 49 R CA -0.355 55.705 56.100 -0.067 0.000 1.022 49 R CB 0.385 30.653 30.300 -0.054 0.000 0.976 49 R HN -0.009 nan 8.270 nan 0.000 0.443 50 A N 2.987 125.682 122.820 -0.208 0.000 2.415 50 A HA 0.284 4.602 4.320 -0.004 0.000 0.309 50 A C 0.312 177.746 177.584 -0.250 0.000 1.356 50 A CA -0.274 51.474 52.037 -0.482 0.000 0.998 50 A CB 0.016 18.391 19.000 -1.043 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.370 113.231 114.554 0.078 0.000 2.864 51 T HA 0.484 4.831 4.350 -0.004 0.000 0.289 51 T C 0.374 175.196 174.700 0.203 0.000 1.082 51 T CA 0.048 62.223 62.100 0.126 0.000 1.009 51 T CB 1.292 70.151 68.868 -0.015 0.000 1.234 51 T HN 0.398 nan 8.240 nan 0.000 0.526 52 D N -0.353 119.901 120.400 -0.243 0.000 2.378 52 D HA -0.036 4.602 4.640 -0.004 0.000 0.222 52 D C 1.227 177.457 176.300 -0.117 0.000 0.980 52 D CA 0.588 54.327 54.000 -0.435 0.000 0.907 52 D CB -0.265 39.948 40.800 -0.978 0.000 0.899 52 D HN 0.655 nan 8.370 nan 0.000 0.527 53 K N -0.112 120.255 120.400 -0.055 0.000 2.486 53 K HA -0.027 4.291 4.320 -0.004 0.000 0.194 53 K C 0.528 177.137 176.600 0.016 0.000 1.033 53 K CA 0.554 56.824 56.287 -0.029 0.000 1.004 53 K CB 0.229 32.707 32.500 -0.036 0.000 0.798 53 K HN 0.085 nan 8.250 nan 0.000 0.495 54 D N 0.429 120.879 120.400 0.083 0.000 2.355 54 D HA 0.030 4.668 4.640 -0.004 0.000 0.218 54 D C -0.140 176.192 176.300 0.053 0.000 1.004 54 D CA 0.701 54.758 54.000 0.095 0.000 0.880 54 D CB 0.196 41.129 40.800 0.221 0.000 0.911 54 D HN 0.071 nan 8.370 nan 0.000 0.528 55 I N -0.552 120.049 120.570 0.052 0.000 2.465 55 I HA 0.151 4.319 4.170 -0.004 0.000 0.291 55 I C 1.034 177.160 176.117 0.014 0.000 1.014 55 I CA -0.227 61.093 61.300 0.034 0.000 1.093 55 I CB 2.413 40.453 38.000 0.067 0.000 1.267 55 I HN -0.380 nan 8.210 nan 0.000 0.431 56 T N 2.631 117.186 114.554 0.002 0.000 3.001 56 T HA 0.243 4.590 4.350 -0.004 0.000 0.251 56 T C 0.866 175.562 174.700 -0.007 0.000 1.040 56 T CA 0.137 62.233 62.100 -0.006 0.000 0.985 56 T CB 0.344 69.206 68.868 -0.011 0.000 1.011 56 T HN 0.741 nan 8.240 nan 0.000 0.509 57 G N 1.153 109.950 108.800 -0.005 0.000 2.525 57 G HA2 0.423 4.381 3.960 -0.004 0.000 0.287 57 G HA3 0.423 4.381 3.960 -0.004 0.000 0.287 57 G C -0.375 174.525 174.900 0.001 0.000 1.350 57 G CA -0.475 44.620 45.100 -0.007 0.000 1.039 57 G HN 0.156 nan 8.290 nan 0.000 0.513 58 T N 1.083 115.636 114.554 -0.002 0.000 2.867 58 T HA 0.186 4.534 4.350 -0.004 0.000 0.297 58 T C 0.689 175.397 174.700 0.013 0.000 0.989 58 T CA 0.152 62.254 62.100 0.004 0.000 1.159 58 T CB 0.182 69.049 68.868 -0.003 0.000 0.928 58 T HN 0.207 nan 8.240 nan 0.000 0.538 59 L N 2.645 123.887 121.223 0.031 0.000 2.439 59 L HA 0.134 4.472 4.340 -0.004 0.000 0.269 59 L C 1.986 178.877 176.870 0.034 0.000 1.179 59 L CA -0.260 54.614 54.840 0.056 0.000 0.828 59 L CB 0.592 42.713 42.059 0.103 0.000 1.106 59 L HN 0.695 nan 8.230 nan 0.000 0.467 60 S N 1.445 117.159 115.700 0.023 0.000 2.383 60 S HA -0.108 4.360 4.470 -0.004 0.000 0.227 60 S C 0.847 175.455 174.600 0.014 0.000 1.026 60 S CA 1.115 59.317 58.200 0.002 0.000 0.981 60 S CB -0.042 63.147 63.200 -0.019 0.000 0.818 60 S HN 0.745 nan 8.310 nan 0.000 0.472 61 N N 0.212 118.933 118.700 0.034 0.000 2.640 61 N HA 0.319 5.057 4.740 -0.004 0.000 0.262 61 N C -2.585 172.972 175.510 0.078 0.000 1.174 61 N CA -1.642 51.433 53.050 0.042 0.000 0.791 61 N CB 1.936 40.440 38.487 0.029 0.000 1.279 61 N HN 0.115 nan 8.380 nan 0.000 0.535 62 P HA -0.023 nan 4.420 nan 0.000 0.242 62 P C 0.674 178.014 177.300 0.066 0.000 1.197 62 P CA 0.709 63.851 63.100 0.070 0.000 0.765 62 P CB 0.764 32.488 31.700 0.040 0.000 0.936 63 E N 0.048 120.284 120.200 0.061 0.000 2.127 63 E HA 0.049 4.396 4.350 -0.004 0.000 0.191 63 E C -0.170 176.472 176.600 0.071 0.000 0.964 63 E CA 0.566 56.997 56.400 0.052 0.000 0.832 63 E CB 0.508 30.230 29.700 0.036 0.000 0.790 63 E HN -0.055 nan 8.360 nan 0.000 0.465 64 V N 2.036 122.000 119.914 0.084 0.000 2.443 64 V HA 0.239 4.357 4.120 -0.004 0.000 0.293 64 V C -0.884 175.295 176.094 0.142 0.000 1.021 64 V CA -0.744 61.614 62.300 0.097 0.000 0.848 64 V CB 1.144 32.999 31.823 0.054 0.000 0.998 64 V HN 0.169 nan 8.190 nan 0.000 0.424 65 F N 5.415 125.382 119.950 0.028 0.000 2.445 65 F HA 0.465 4.989 4.527 -0.004 0.000 0.359 65 F C 0.417 176.251 175.800 0.056 0.000 1.101 65 F CA -0.134 57.890 58.000 0.040 0.000 1.177 65 F CB 0.601 39.631 39.000 0.049 0.000 1.110 65 F HN 0.529 nan 8.300 nan 0.000 0.522 66 N N 6.167 124.493 118.700 -0.623 0.000 2.569 66 N HA 0.010 4.748 4.740 -0.004 0.000 0.254 66 N C 0.507 175.569 175.510 -0.746 0.000 1.004 66 N CA -0.311 52.453 53.050 -0.477 0.000 0.904 66 N CB 0.395 38.750 38.487 -0.219 0.000 1.165 66 N HN 0.790 nan 8.380 nan 0.000 0.513 67 Y N 3.751 123.563 120.300 -0.813 0.000 2.114 67 Y HA -0.159 4.389 4.550 -0.003 0.000 0.282 67 Y C 2.034 177.797 175.900 -0.229 0.000 1.165 67 Y CA 2.687 60.471 58.100 -0.527 0.000 1.148 67 Y CB -0.342 38.034 38.460 -0.139 0.000 0.972 67 Y HN 0.615 nan 8.280 nan 0.000 0.504 68 G N -0.823 107.932 108.800 -0.076 0.000 2.459 68 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.217 68 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.217 68 G C 1.758 176.605 174.900 -0.089 0.000 1.183 68 G CA 1.560 46.630 45.100 -0.049 0.000 0.776 68 G HN 0.368 nan 8.290 nan 0.000 0.552 69 V N 0.808 120.660 119.914 -0.103 0.000 2.295 69 V HA -0.139 3.979 4.120 -0.004 0.000 0.246 69 V C 2.862 178.898 176.094 -0.097 0.000 1.049 69 V CA 2.084 64.348 62.300 -0.061 0.000 1.024 69 V CB -0.350 31.427 31.823 -0.076 0.000 0.648 69 V HN 0.311 nan 8.190 nan 0.000 0.447 70 E N 0.617 120.697 120.200 -0.199 0.000 2.077 70 E HA -0.175 4.173 4.350 -0.004 0.000 0.193 70 E C 2.430 178.951 176.600 -0.132 0.000 0.989 70 E CA 1.976 58.290 56.400 -0.142 0.000 0.800 70 E CB -0.726 28.909 29.700 -0.109 0.000 0.746 70 E HN 0.830 nan 8.360 nan 0.000 0.452 71 T N -1.869 112.531 114.554 -0.256 0.000 2.904 71 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 71 T C 1.937 176.635 174.700 -0.004 0.000 1.059 71 T CA 1.455 63.430 62.100 -0.208 0.000 1.137 71 T CB -0.477 68.131 68.868 -0.433 0.000 0.879 71 T HN 0.352 nan 8.240 nan 0.000 0.467 72 H N 0.725 119.728 119.070 -0.111 0.000 2.326 72 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 72 H C 2.503 177.837 175.328 0.010 0.000 1.081 72 H CA 1.544 57.560 56.048 -0.053 0.000 1.334 72 H CB 0.031 29.744 29.762 -0.080 0.000 1.385 72 H HN 0.401 nan 8.280 nan 0.000 0.504 73 E N 0.903 121.067 120.200 -0.061 0.000 2.077 73 E HA -0.102 4.246 4.350 -0.004 0.000 0.193 73 E C 2.237 178.807 176.600 -0.051 0.000 0.989 73 E CA 1.343 57.667 56.400 -0.128 0.000 0.800 73 E CB -0.416 29.220 29.700 -0.106 0.000 0.746 73 E HN 0.526 nan 8.360 nan 0.000 0.452 74 A N -0.398 122.414 122.820 -0.013 0.000 1.933 74 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 74 A C 2.216 179.804 177.584 0.008 0.000 1.175 74 A CA 1.568 53.600 52.037 -0.008 0.000 0.628 74 A CB -0.995 18.002 19.000 -0.004 0.000 0.814 74 A HN 0.530 nan 8.150 nan 0.000 0.444 75 Y N 0.832 121.112 120.300 -0.033 0.000 2.145 75 Y HA -0.172 4.376 4.550 -0.003 0.000 0.286 75 Y C 2.175 178.070 175.900 -0.008 0.000 1.145 75 Y CA 2.230 60.323 58.100 -0.011 0.000 1.148 75 Y CB -0.214 38.265 38.460 0.032 0.000 0.981 75 Y HN 0.264 nan 8.280 nan 0.000 0.507 76 K N -0.542 119.821 120.400 -0.061 0.000 2.148 76 K HA -0.155 4.163 4.320 -0.004 0.000 0.204 76 K C 1.841 178.339 176.600 -0.170 0.000 1.050 76 K CA 1.335 57.539 56.287 -0.138 0.000 0.942 76 K CB -0.075 32.387 32.500 -0.064 0.000 0.724 76 K HN 0.366 nan 8.250 nan 0.000 0.446 77 Q N 0.256 119.977 119.800 -0.131 0.000 2.424 77 Q HA 0.078 4.416 4.340 -0.004 0.000 0.204 77 Q C -0.221 175.709 176.000 -0.117 0.000 0.933 77 Q CA 0.252 55.991 55.803 -0.106 0.000 0.929 77 Q CB 0.489 29.182 28.738 -0.074 0.000 1.037 77 Q HN 0.229 nan 8.270 nan 0.000 0.511 78 R N 0.268 120.674 120.500 -0.157 0.000 3.305 78 R HA -0.094 4.244 4.340 -0.004 0.000 0.268 78 R C -0.064 176.186 176.300 -0.083 0.000 1.087 78 R CA 0.689 56.701 56.100 -0.146 0.000 0.725 78 R CB -2.661 27.557 30.300 -0.136 0.000 1.233 78 R HN 0.306 nan 8.270 nan 0.000 0.416 79 S N -1.433 114.230 115.700 -0.062 0.000 2.741 79 S HA 0.324 4.791 4.470 -0.004 0.000 0.247 79 S C 0.514 175.102 174.600 -0.021 0.000 1.050 79 S CA -0.723 57.455 58.200 -0.036 0.000 1.025 79 S CB 0.520 63.702 63.200 -0.030 0.000 0.897 79 S HN 0.245 nan 8.310 nan 0.000 0.508 80 L N 2.056 123.268 121.223 -0.019 0.000 2.439 80 L HA 0.630 4.967 4.340 -0.004 0.000 0.261 80 L C 0.955 177.821 176.870 -0.006 0.000 1.153 80 L CA -0.686 54.152 54.840 -0.002 0.000 0.808 80 L CB 0.624 42.693 42.059 0.016 0.000 1.126 80 L HN 0.386 nan 8.230 nan 0.000 0.460 81 A N 0.927 123.747 122.820 -0.001 0.000 2.498 81 A HA 0.125 4.443 4.320 -0.004 0.000 0.239 81 A C 1.275 178.854 177.584 -0.008 0.000 1.068 81 A CA 0.344 52.377 52.037 -0.007 0.000 0.766 81 A CB 0.280 19.274 19.000 -0.011 0.000 1.003 81 A HN 0.923 nan 8.150 nan 0.000 0.497 82 S N 1.281 116.977 115.700 -0.006 0.000 2.400 82 S HA -0.226 4.242 4.470 -0.004 0.000 0.232 82 S C 1.288 175.898 174.600 0.017 0.000 1.025 82 S CA 1.525 59.726 58.200 0.002 0.000 0.993 82 S CB -0.509 62.694 63.200 0.005 0.000 0.808 82 S HN 0.875 nan 8.310 nan 0.000 0.478 83 D N 2.047 122.457 120.400 0.017 0.000 2.178 83 D HA -0.111 4.527 4.640 -0.004 0.000 0.201 83 D C 1.864 178.222 176.300 0.097 0.000 0.980 83 D CA 0.970 55.005 54.000 0.060 0.000 0.842 83 D CB -0.627 40.171 40.800 -0.003 0.000 0.948 83 D HN 0.558 nan 8.370 nan 0.000 0.472 84 I N 1.174 121.763 120.570 0.031 0.000 2.233 84 I HA -0.210 3.958 4.170 -0.004 0.000 0.243 84 I C 2.588 178.664 176.117 -0.068 0.000 1.093 84 I CA 1.693 62.990 61.300 -0.004 0.000 1.380 84 I CB -0.578 37.408 38.000 -0.022 0.000 1.067 84 I HN 0.146 nan 8.210 nan 0.000 0.413 85 T N -2.090 112.435 114.554 -0.049 0.000 2.833 85 T HA -0.170 4.178 4.350 -0.004 0.000 0.269 85 T C 1.504 176.178 174.700 -0.044 0.000 1.054 85 T CA 1.317 63.375 62.100 -0.070 0.000 1.135 85 T CB -0.447 68.398 68.868 -0.038 0.000 0.869 85 T HN 0.188 nan 8.240 nan 0.000 0.466 86 D N 1.337 121.743 120.400 0.011 0.000 2.117 86 D HA -0.078 4.560 4.640 -0.004 0.000 0.197 86 D C 2.363 178.701 176.300 0.064 0.000 0.987 86 D CA 1.025 55.054 54.000 0.049 0.000 0.829 86 D CB -0.187 40.664 40.800 0.086 0.000 0.961 86 D HN 0.414 nan 8.370 nan 0.000 0.460 87 E N 0.697 120.934 120.200 0.061 0.000 2.107 87 E HA -0.108 4.240 4.350 -0.004 0.000 0.191 87 E C 2.155 178.758 176.600 0.004 0.000 0.982 87 E CA 0.527 56.982 56.400 0.092 0.000 0.809 87 E CB -0.274 29.436 29.700 0.016 0.000 0.756 87 E HN 0.498 nan 8.360 nan 0.000 0.459 88 Q N 0.596 120.273 119.800 -0.206 0.000 2.124 88 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 88 Q C 2.104 178.074 176.000 -0.050 0.000 0.977 88 Q CA 1.097 56.630 55.803 -0.450 0.000 0.850 88 Q CB -0.103 28.029 28.738 -1.010 0.000 0.901 88 Q HN 0.196 nan 8.270 nan 0.000 0.429 89 K N 0.919 121.324 120.400 0.008 0.000 2.057 89 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 89 K C 1.999 178.680 176.600 0.136 0.000 1.049 89 K CA 1.202 57.542 56.287 0.088 0.000 0.931 89 K CB 0.003 32.540 32.500 0.062 0.000 0.714 89 K HN 0.095 nan 8.250 nan 0.000 0.440 90 K N 0.475 120.960 120.400 0.142 0.000 2.057 90 K HA -0.107 4.211 4.320 -0.004 0.000 0.207 90 K C 2.080 178.812 176.600 0.219 0.000 1.049 90 K CA 1.232 57.618 56.287 0.165 0.000 0.931 90 K CB -0.108 32.495 32.500 0.173 0.000 0.714 90 K HN -0.063 nan 8.250 nan 0.000 0.440 91 V N 1.331 121.427 119.914 0.304 0.000 2.358 91 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 91 V C 2.394 178.689 176.094 0.335 0.000 1.047 91 V CA 1.572 64.109 62.300 0.396 0.000 1.035 91 V CB -0.474 31.695 31.823 0.576 0.000 0.658 91 V HN 0.300 nan 8.190 nan 0.000 0.452 92 R N 0.183 120.904 120.500 0.367 0.000 2.105 92 R HA -0.212 4.125 4.340 -0.004 0.000 0.239 92 R C 2.112 178.508 176.300 0.161 0.000 1.135 92 R CA 2.026 58.286 56.100 0.267 0.000 0.967 92 R CB -0.107 30.384 30.300 0.319 0.000 0.861 92 R HN 0.633 nan 8.270 nan 0.000 0.442 93 E N -0.296 119.996 120.200 0.155 0.000 2.318 93 E HA 0.082 4.430 4.350 -0.004 0.000 0.193 93 E C 0.091 176.758 176.600 0.111 0.000 0.998 93 E CA 0.179 56.646 56.400 0.110 0.000 0.859 93 E CB 0.343 30.099 29.700 0.094 0.000 0.812 93 E HN 0.337 nan 8.360 nan 0.000 0.492 94 A N 1.423 124.331 122.820 0.147 0.000 2.425 94 A HA 0.019 4.336 4.320 -0.004 0.000 0.249 94 A C 0.405 178.092 177.584 0.171 0.000 1.084 94 A CA -0.168 51.963 52.037 0.158 0.000 0.781 94 A CB 0.386 19.496 19.000 0.183 0.000 1.019 94 A HN 0.011 nan 8.150 nan 0.000 0.490 95 D N -0.065 120.447 120.400 0.187 0.000 2.338 95 D HA 0.126 4.764 4.640 -0.004 0.000 0.208 95 D C -0.202 176.278 176.300 0.300 0.000 0.997 95 D CA 0.811 54.942 54.000 0.218 0.000 0.880 95 D CB 0.392 41.308 40.800 0.194 0.000 0.980 95 D HN 0.357 nan 8.370 nan 0.000 0.509 96 L N 0.756 122.154 121.223 0.292 0.000 2.464 96 L HA 0.377 4.715 4.340 -0.004 0.000 0.266 96 L C -1.600 175.334 176.870 0.107 0.000 0.965 96 L CA -0.714 54.247 54.840 0.202 0.000 0.833 96 L CB 2.450 44.580 42.059 0.117 0.000 1.296 96 L HN -0.357 nan 8.230 nan 0.000 0.405 97 V N 6.308 126.238 119.914 0.027 0.000 2.378 97 V HA 0.517 4.635 4.120 -0.004 0.000 0.288 97 V C -0.052 175.849 176.094 -0.321 0.000 1.016 97 V CA -0.352 61.842 62.300 -0.176 0.000 0.840 97 V CB 1.453 33.156 31.823 -0.200 0.000 0.994 97 V HN 0.629 nan 8.190 nan 0.000 0.431 98 I N 4.977 125.346 120.570 -0.335 0.000 2.377 98 I HA 0.477 4.645 4.170 -0.004 0.000 0.293 98 I C -0.904 174.980 176.117 -0.389 0.000 0.987 98 I CA -0.269 60.910 61.300 -0.201 0.000 1.185 98 I CB 1.519 39.517 38.000 -0.003 0.000 1.341 98 I HN 0.418 nan 8.210 nan 0.000 0.455 99 F N 4.469 124.411 119.950 -0.014 0.000 2.411 99 F HA 0.396 4.921 4.527 -0.003 0.000 0.352 99 F C 0.238 176.127 175.800 0.149 0.000 1.123 99 F CA -0.632 57.387 58.000 0.032 0.000 1.044 99 F CB 1.358 40.390 39.000 0.053 0.000 1.135 99 F HN 0.353 nan 8.300 nan 0.000 0.461 100 Q N 5.642 125.610 119.800 0.280 0.000 2.348 100 Q HA 0.616 4.954 4.340 -0.004 0.000 0.265 100 Q C -1.531 174.623 176.000 0.258 0.000 0.998 100 Q CA -0.540 55.363 55.803 0.167 0.000 0.831 100 Q CB 0.823 29.682 28.738 0.202 0.000 1.251 100 Q HN 0.498 nan 8.270 nan 0.000 0.456 101 F N 1.728 121.661 119.950 -0.027 0.000 2.719 101 F HA 0.812 5.337 4.527 -0.004 0.000 0.309 101 F C -3.009 172.751 175.800 -0.065 0.000 1.138 101 F CA -2.354 55.602 58.000 -0.072 0.000 0.943 101 F CB 1.072 39.992 39.000 -0.133 0.000 1.304 101 F HN 0.277 nan 8.300 nan 0.000 0.445 102 P HA 0.288 nan 4.420 nan 0.000 0.290 102 P C -0.934 176.440 177.300 0.123 0.000 1.276 102 P CA -0.223 62.899 63.100 0.038 0.000 0.808 102 P CB 2.222 34.012 31.700 0.150 0.000 0.966 103 L N 4.675 125.934 121.223 0.059 0.000 2.462 103 L HA 0.143 4.481 4.340 -0.004 0.000 0.272 103 L C -0.829 176.208 176.870 0.277 0.000 1.166 103 L CA 0.446 55.353 54.840 0.113 0.000 0.880 103 L CB -0.826 41.136 42.059 -0.162 0.000 1.142 103 L HN 0.246 nan 8.230 nan 0.000 0.473 104 Y N 4.949 125.263 120.300 0.023 0.000 2.338 104 Y HA 0.259 4.807 4.550 -0.003 0.000 0.328 104 Y C -0.747 175.202 175.900 0.081 0.000 0.965 104 Y CA -1.451 56.604 58.100 -0.075 0.000 1.208 104 Y CB 0.620 39.079 38.460 -0.002 0.000 1.132 104 Y HN 0.682 nan 8.280 nan 0.000 0.469 105 W N 5.211 126.643 121.300 0.220 0.000 6.111 105 W HA -0.278 4.379 4.660 -0.005 0.000 0.409 105 W C 0.038 176.734 176.519 0.295 0.000 1.586 105 W CA -0.030 57.421 57.345 0.177 0.000 1.027 105 W CB -1.635 27.881 29.460 0.092 0.000 2.784 105 W HN 0.595 nan 8.180 nan 0.000 1.485 106 F N -1.211 118.834 119.950 0.159 0.000 3.084 106 F HA -0.352 4.172 4.527 -0.005 0.000 0.286 106 F C 1.054 176.892 175.800 0.063 0.000 0.855 106 F CA 1.476 59.478 58.000 0.004 0.000 1.091 106 F CB -1.921 37.206 39.000 0.211 0.000 1.177 106 F HN 0.176 nan 8.300 nan 0.000 0.542 107 S N -1.831 114.019 115.700 0.251 0.000 2.873 107 S HA 0.817 5.285 4.470 -0.004 0.000 0.303 107 S C -0.546 174.120 174.600 0.110 0.000 1.222 107 S CA -0.146 58.173 58.200 0.198 0.000 0.923 107 S CB 1.056 64.380 63.200 0.206 0.000 1.286 107 S HN 0.627 nan 8.310 nan 0.000 0.571 108 V N 0.681 120.531 119.914 -0.106 0.000 2.743 108 V HA 0.701 4.819 4.120 -0.004 0.000 0.301 108 V C -2.748 173.239 176.094 -0.179 0.000 1.057 108 V CA -2.088 59.972 62.300 -0.400 0.000 1.006 108 V CB 0.113 31.499 31.823 -0.727 0.000 1.024 108 V HN 0.674 nan 8.190 nan 0.000 0.473 109 P HA 0.213 nan 4.420 nan 0.000 0.269 109 P C 0.759 178.012 177.300 -0.079 0.000 1.209 109 P CA 0.530 63.470 63.100 -0.265 0.000 0.776 109 P CB 0.793 32.139 31.700 -0.589 0.000 0.876 110 A N 3.323 126.189 122.820 0.077 0.000 1.948 110 A HA -0.225 4.092 4.320 -0.004 0.000 0.220 110 A C 2.020 179.614 177.584 0.017 0.000 1.177 110 A CA 1.633 53.709 52.037 0.065 0.000 0.636 110 A CB -1.554 17.517 19.000 0.118 0.000 0.815 110 A HN 0.674 nan 8.150 nan 0.000 0.449 111 I N -1.200 119.339 120.570 -0.051 0.000 2.361 111 I HA -0.203 3.965 4.170 -0.004 0.000 0.251 111 I C 2.173 178.270 176.117 -0.034 0.000 1.133 111 I CA 1.366 62.620 61.300 -0.075 0.000 1.413 111 I CB 0.019 37.793 38.000 -0.376 0.000 1.073 111 I HN 0.386 nan 8.210 nan 0.000 0.424 112 L N 0.912 122.046 121.223 -0.148 0.000 2.131 112 L HA -0.121 4.217 4.340 -0.004 0.000 0.206 112 L C 2.248 179.105 176.870 -0.021 0.000 1.087 112 L CA 1.734 56.486 54.840 -0.146 0.000 0.767 112 L CB -0.845 41.025 42.059 -0.316 0.000 0.917 112 L HN 0.052 nan 8.230 nan 0.000 0.441 113 K N 0.094 120.469 120.400 -0.042 0.000 2.097 113 K HA -0.039 4.279 4.320 -0.004 0.000 0.206 113 K C 1.999 178.658 176.600 0.098 0.000 1.049 113 K CA 1.581 57.869 56.287 0.002 0.000 0.933 113 K CB -1.032 31.466 32.500 -0.003 0.000 0.717 113 K HN 0.377 nan 8.250 nan 0.000 0.442 114 G N -0.548 108.340 108.800 0.146 0.000 2.422 114 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 114 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 114 G C 1.497 176.633 174.900 0.393 0.000 1.146 114 G CA 0.707 45.939 45.100 0.221 0.000 0.769 114 G HN 0.542 nan 8.290 nan 0.000 0.547 115 W N 1.093 122.516 121.300 0.205 0.000 2.355 115 W HA -0.071 4.587 4.660 -0.004 0.000 0.309 115 W C 2.711 179.300 176.519 0.117 0.000 1.206 115 W CA 1.761 59.161 57.345 0.091 0.000 1.284 115 W CB -0.039 29.245 29.460 -0.293 0.000 1.145 115 W HN 0.168 nan 8.180 nan 0.000 0.502 116 M N 0.217 120.083 119.600 0.444 0.000 2.086 116 M HA -0.229 4.249 4.480 -0.004 0.000 0.261 116 M C 1.666 178.038 176.300 0.119 0.000 1.067 116 M CA 2.038 57.507 55.300 0.282 0.000 1.116 116 M CB -0.875 31.829 32.600 0.174 0.000 1.348 116 M HN -0.137 nan 8.290 nan 0.000 0.407 117 D N 0.186 120.651 120.400 0.108 0.000 2.123 117 D HA -0.132 4.506 4.640 -0.004 0.000 0.196 117 D C 2.127 178.505 176.300 0.131 0.000 0.992 117 D CA 1.320 55.368 54.000 0.080 0.000 0.833 117 D CB -0.261 40.553 40.800 0.024 0.000 0.954 117 D HN 0.375 nan 8.370 nan 0.000 0.455 118 R N -0.082 120.493 120.500 0.125 0.000 2.156 118 R HA 0.103 4.441 4.340 -0.004 0.000 0.207 118 R C 2.281 178.598 176.300 0.027 0.000 1.040 118 R CA 0.218 56.411 56.100 0.155 0.000 1.013 118 R CB 0.099 30.493 30.300 0.157 0.000 0.931 118 R HN 0.084 nan 8.270 nan 0.000 0.465 119 V N 1.569 121.386 119.914 -0.161 0.000 2.535 119 V HA -0.055 4.062 4.120 -0.004 0.000 0.246 119 V C 1.452 177.448 176.094 -0.164 0.000 1.045 119 V CA 1.064 63.147 62.300 -0.362 0.000 1.058 119 V CB -0.129 31.080 31.823 -1.023 0.000 0.689 119 V HN 0.204 nan 8.190 nan 0.000 0.461 120 L N 2.277 123.491 121.223 -0.015 0.000 2.727 120 L HA 0.178 4.516 4.340 -0.004 0.000 0.237 120 L C 0.655 177.675 176.870 0.249 0.000 1.370 120 L CA -0.558 54.407 54.840 0.209 0.000 1.248 120 L CB -0.744 41.462 42.059 0.244 0.000 1.556 120 L HN 0.490 nan 8.230 nan 0.000 0.420 121 C N -1.279 118.096 119.300 0.126 0.000 2.480 121 C HA 0.359 4.817 4.460 -0.004 0.000 0.358 121 C C 0.679 175.502 174.990 -0.278 0.000 1.309 121 C CA -0.939 58.095 59.018 0.026 0.000 2.465 121 C CB 0.806 28.516 27.740 -0.050 0.000 2.379 121 C HN 0.675 nan 8.230 nan 0.000 0.642 122 Q N 0.455 119.932 119.800 -0.538 0.000 2.364 122 Q HA 0.433 4.771 4.340 -0.004 0.000 0.267 122 Q C 1.310 176.833 176.000 -0.795 0.000 0.999 122 Q CA 1.378 56.432 55.803 -1.249 0.000 0.886 122 Q CB 0.469 28.497 28.738 -1.183 0.000 1.243 122 Q HN 1.553 nan 8.270 nan 0.000 0.415 123 G N 2.880 111.231 108.800 -0.748 0.000 2.358 123 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.224 123 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.224 123 G C 0.254 174.832 174.900 -0.536 0.000 1.073 123 G CA 0.363 45.276 45.100 -0.311 0.000 0.635 123 G HN 0.670 nan 8.290 nan 0.000 0.509 124 F N 1.929 121.263 119.950 -1.026 0.000 2.298 124 F HA 0.649 5.174 4.527 -0.004 0.000 0.282 124 F C 2.509 178.091 175.800 -0.363 0.000 1.045 124 F CA 2.101 59.611 58.000 -0.817 0.000 1.280 124 F CB -0.322 38.148 39.000 -0.883 0.000 1.114 124 F HN 0.347 nan 8.300 nan 0.000 0.546 125 A N -0.572 121.984 122.820 -0.441 0.000 2.044 125 A HA 0.288 4.606 4.320 -0.004 0.000 0.213 125 A C -0.164 177.369 177.584 -0.085 0.000 1.169 125 A CA 0.860 52.723 52.037 -0.289 0.000 0.724 125 A CB -0.731 18.352 19.000 0.138 0.000 0.840 125 A HN 0.517 nan 8.150 nan 0.000 0.463 126 F N -3.586 116.221 119.950 -0.237 0.000 2.773 126 F HA 0.760 5.285 4.527 -0.003 0.000 0.314 126 F C -1.831 173.863 175.800 -0.176 0.000 1.160 126 F CA -1.738 56.129 58.000 -0.221 0.000 0.920 126 F CB 0.570 39.423 39.000 -0.245 0.000 1.323 126 F HN -0.174 nan 8.300 nan 0.000 0.457 127 D N 0.777 121.113 120.400 -0.106 0.000 2.559 127 D HA 0.556 5.194 4.640 -0.004 0.000 0.250 127 D C -1.250 175.157 176.300 0.178 0.000 1.135 127 D CA -0.171 53.748 54.000 -0.134 0.000 0.955 127 D CB 2.912 43.662 40.800 -0.084 0.000 1.442 127 D HN 0.482 nan 8.370 nan 0.000 0.471 128 I N 2.892 123.546 120.570 0.139 0.000 2.495 128 I HA 0.229 4.397 4.170 -0.004 0.000 0.277 128 I C -1.771 174.449 176.117 0.172 0.000 1.045 128 I CA -1.516 59.939 61.300 0.258 0.000 1.135 128 I CB 0.327 38.448 38.000 0.201 0.000 1.241 128 I HN 0.120 nan 8.210 nan 0.000 0.469 129 P HA 0.564 nan 4.420 nan 0.000 0.274 129 P C 0.213 177.549 177.300 0.060 0.000 1.256 129 P CA -0.163 63.029 63.100 0.152 0.000 0.795 129 P CB 1.480 33.190 31.700 0.016 0.000 1.038 130 G N 0.359 109.101 108.800 -0.097 0.000 2.587 130 G HA2 0.229 4.187 3.960 -0.004 0.000 0.216 130 G HA3 0.229 4.187 3.960 -0.004 0.000 0.216 130 G C -0.671 174.172 174.900 -0.095 0.000 1.124 130 G CA -0.485 44.543 45.100 -0.120 0.000 0.858 130 G HN 0.601 nan 8.290 nan 0.000 0.523 131 F N -1.952 117.818 119.950 -0.300 0.000 2.692 131 F HA 0.881 5.406 4.527 -0.004 0.000 0.320 131 F C 0.796 176.314 175.800 -0.471 0.000 1.123 131 F CA -1.928 55.661 58.000 -0.684 0.000 0.961 131 F CB 0.457 38.606 39.000 -1.419 0.000 1.383 131 F HN 0.294 nan 8.300 nan 0.000 0.483 132 Y N -0.486 119.589 120.300 -0.375 0.000 2.887 132 Y HA -0.355 4.193 4.550 -0.004 0.000 0.467 132 Y C 1.821 177.645 175.900 -0.127 0.000 1.191 132 Y CA 1.408 59.316 58.100 -0.320 0.000 2.539 132 Y CB -1.755 36.515 38.460 -0.317 0.000 1.225 132 Y HN 0.745 nan 8.280 nan 0.000 0.630 133 D N -0.334 120.164 120.400 0.164 0.000 2.311 133 D HA -0.061 4.577 4.640 -0.004 0.000 0.212 133 D C 1.424 177.721 176.300 -0.004 0.000 0.972 133 D CA 1.676 55.755 54.000 0.131 0.000 0.887 133 D CB -0.323 40.546 40.800 0.114 0.000 0.915 133 D HN 0.327 nan 8.370 nan 0.000 0.497 134 S N -0.308 115.330 115.700 -0.104 0.000 2.568 134 S HA 0.261 4.729 4.470 -0.004 0.000 0.232 134 S C 0.986 175.490 174.600 -0.160 0.000 0.975 134 S CA -0.339 57.773 58.200 -0.147 0.000 0.949 134 S CB 0.803 63.874 63.200 -0.215 0.000 0.829 134 S HN 0.254 nan 8.310 nan 0.000 0.479 135 G N 0.837 109.546 108.800 -0.152 0.000 2.630 135 G HA2 0.239 4.197 3.960 -0.004 0.000 0.236 135 G HA3 0.239 4.197 3.960 -0.004 0.000 0.236 135 G C 0.692 175.491 174.900 -0.170 0.000 1.248 135 G CA -0.426 44.573 45.100 -0.168 0.000 0.844 135 G HN 0.416 nan 8.290 nan 0.000 0.588 136 L N 0.541 121.647 121.223 -0.196 0.000 2.465 136 L HA 0.078 4.416 4.340 -0.004 0.000 0.224 136 L C 1.798 178.478 176.870 -0.317 0.000 1.145 136 L CA 0.445 55.139 54.840 -0.245 0.000 0.834 136 L CB -0.220 41.664 42.059 -0.292 0.000 0.944 136 L HN 0.410 nan 8.230 nan 0.000 0.451 137 L N 0.461 121.454 121.223 -0.383 0.000 2.728 137 L HA 0.106 4.443 4.340 -0.004 0.000 0.235 137 L C 0.884 177.512 176.870 -0.404 0.000 1.197 137 L CA -0.303 54.225 54.840 -0.520 0.000 0.992 137 L CB -0.348 41.153 42.059 -0.930 0.000 1.263 137 L HN 0.369 nan 8.230 nan 0.000 0.484 138 Q N 0.048 119.709 119.800 -0.233 0.000 2.395 138 Q HA 0.274 4.611 4.340 -0.004 0.000 0.271 138 Q C 0.967 176.913 176.000 -0.089 0.000 1.026 138 Q CA 0.623 56.352 55.803 -0.124 0.000 0.900 138 Q CB 0.668 29.357 28.738 -0.081 0.000 1.266 138 Q HN 0.274 nan 8.270 nan 0.000 0.430 139 G N 1.693 110.476 108.800 -0.029 0.000 2.234 139 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.235 139 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.235 139 G C -0.156 174.772 174.900 0.047 0.000 0.997 139 G CA 0.167 45.270 45.100 0.005 0.000 0.623 139 G HN 0.561 nan 8.290 nan 0.000 0.514 140 K N 0.213 120.635 120.400 0.036 0.000 2.098 140 K HA 0.741 5.058 4.320 -0.004 0.000 0.258 140 K C 0.080 176.881 176.600 0.336 0.000 0.973 140 K CA -0.599 55.785 56.287 0.161 0.000 0.898 140 K CB 1.469 34.023 32.500 0.089 0.000 1.057 140 K HN 0.189 nan 8.250 nan 0.000 0.447 141 L N 1.358 122.795 121.223 0.355 0.000 2.331 141 L HA 0.663 5.001 4.340 -0.004 0.000 0.275 141 L C -0.369 176.636 176.870 0.225 0.000 1.022 141 L CA -0.834 54.170 54.840 0.274 0.000 0.812 141 L CB 1.814 43.960 42.059 0.145 0.000 1.257 141 L HN 0.692 nan 8.230 nan 0.000 0.435 142 A N 3.317 126.168 122.820 0.053 0.000 2.435 142 A HA 0.876 5.194 4.320 -0.004 0.000 0.304 142 A C -1.459 176.108 177.584 -0.029 0.000 1.064 142 A CA -0.477 51.473 52.037 -0.145 0.000 0.727 142 A CB 1.949 20.620 19.000 -0.549 0.000 1.284 142 A HN 0.685 nan 8.150 nan 0.000 0.415 143 L N 2.207 123.453 121.223 0.039 0.000 2.493 143 L HA 0.599 4.937 4.340 -0.004 0.000 0.265 143 L C -1.857 175.105 176.870 0.154 0.000 0.954 143 L CA -0.686 54.194 54.840 0.067 0.000 0.844 143 L CB 1.608 43.703 42.059 0.060 0.000 1.302 143 L HN 0.710 nan 8.230 nan 0.000 0.405 144 L N 3.788 125.078 121.223 0.111 0.000 2.264 144 L HA 0.427 4.765 4.340 -0.004 0.000 0.289 144 L C 0.147 176.957 176.870 -0.101 0.000 1.044 144 L CA -0.187 54.737 54.840 0.141 0.000 0.807 144 L CB 1.608 43.772 42.059 0.176 0.000 1.192 144 L HN 0.567 nan 8.230 nan 0.000 0.425 145 S N 3.601 119.163 115.700 -0.229 0.000 2.532 145 S HA 0.593 5.061 4.470 -0.004 0.000 0.318 145 S C -0.498 173.696 174.600 -0.676 0.000 1.083 145 S CA -0.563 57.312 58.200 -0.542 0.000 1.131 145 S CB 0.466 63.240 63.200 -0.710 0.000 0.973 145 S HN 0.302 nan 8.310 nan 0.000 0.468 146 V N 4.371 123.873 119.914 -0.686 0.000 2.667 146 V HA 0.709 4.826 4.120 -0.004 0.000 0.308 146 V C 0.448 176.229 176.094 -0.522 0.000 1.048 146 V CA -0.855 60.963 62.300 -0.803 0.000 0.928 146 V CB 1.923 33.345 31.823 -0.667 0.000 1.004 146 V HN 0.888 nan 8.190 nan 0.000 0.444 147 T N -0.266 114.048 114.554 -0.400 0.000 2.885 147 T HA 0.835 5.183 4.350 -0.004 0.000 0.285 147 T C -0.272 174.313 174.700 -0.191 0.000 1.019 147 T CA -0.413 61.557 62.100 -0.216 0.000 1.010 147 T CB 1.907 70.765 68.868 -0.017 0.000 1.022 147 T HN 0.974 nan 8.240 nan 0.000 0.466 148 T N -1.636 112.833 114.554 -0.141 0.000 2.887 148 T HA 0.708 5.056 4.350 -0.004 0.000 0.292 148 T C 1.112 175.839 174.700 0.046 0.000 1.087 148 T CA -0.313 61.764 62.100 -0.039 0.000 1.009 148 T CB 1.468 70.345 68.868 0.016 0.000 1.203 148 T HN 0.787 nan 8.240 nan 0.000 0.518 149 G N -0.231 108.625 108.800 0.093 0.000 2.510 149 G HA2 0.453 4.411 3.960 -0.004 0.000 0.212 149 G HA3 0.453 4.411 3.960 -0.004 0.000 0.212 149 G C 0.778 175.753 174.900 0.124 0.000 1.151 149 G CA 0.063 45.203 45.100 0.067 0.000 0.817 149 G HN 1.094 nan 8.290 nan 0.000 0.534 150 G N 0.472 109.416 108.800 0.241 0.000 2.527 150 G HA2 0.420 4.378 3.960 -0.004 0.000 0.248 150 G HA3 0.420 4.378 3.960 -0.004 0.000 0.248 150 G C 0.470 175.563 174.900 0.321 0.000 1.231 150 G CA 0.511 45.740 45.100 0.216 0.000 0.838 150 G HN 0.447 nan 8.290 nan 0.000 0.570 151 T N -1.465 113.166 114.554 0.129 0.000 2.816 151 T HA 0.479 4.827 4.350 -0.004 0.000 0.282 151 T C 1.761 176.403 174.700 -0.097 0.000 0.993 151 T CA 0.275 62.414 62.100 0.065 0.000 0.994 151 T CB 1.447 70.297 68.868 -0.031 0.000 1.025 151 T HN 0.849 nan 8.240 nan 0.000 0.529 152 A N 0.501 123.025 122.820 -0.493 0.000 1.908 152 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 152 A C 2.349 179.675 177.584 -0.429 0.000 1.181 152 A CA 1.346 52.773 52.037 -1.016 0.000 0.627 152 A CB -0.925 17.525 19.000 -0.917 0.000 0.818 152 A HN 0.915 nan 8.150 nan 0.000 0.445 153 E N -0.441 119.606 120.200 -0.254 0.000 2.085 153 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 153 E C 2.042 178.559 176.600 -0.138 0.000 0.994 153 E CA 1.468 57.770 56.400 -0.162 0.000 0.801 153 E CB -0.339 29.292 29.700 -0.114 0.000 0.743 153 E HN 0.745 nan 8.360 nan 0.000 0.453 154 M N -0.621 118.887 119.600 -0.155 0.000 2.229 154 M HA -0.149 4.329 4.480 -0.004 0.000 0.264 154 M C 0.610 176.763 176.300 -0.245 0.000 1.063 154 M CA 0.971 56.152 55.300 -0.199 0.000 1.114 154 M CB -0.085 32.357 32.600 -0.263 0.000 1.387 154 M HN -0.012 nan 8.290 nan 0.000 0.420 155 Y N 1.322 121.580 120.300 -0.069 0.000 2.960 155 Y HA 0.159 4.708 4.550 -0.001 0.000 0.393 155 Y C 0.747 176.563 175.900 -0.141 0.000 1.118 155 Y CA -0.461 57.617 58.100 -0.037 0.000 1.850 155 Y CB -0.789 37.728 38.460 0.096 0.000 1.827 155 Y HN 0.075 nan 8.280 nan 0.000 0.463 156 T N -4.673 109.859 114.554 -0.036 0.000 2.916 156 T HA 0.356 4.704 4.350 -0.004 0.000 0.292 156 T C 1.089 175.742 174.700 -0.078 0.000 1.064 156 T CA -1.087 60.955 62.100 -0.096 0.000 1.011 156 T CB 2.087 70.897 68.868 -0.096 0.000 1.152 156 T HN 0.114 nan 8.240 nan 0.000 0.510 157 K N 0.451 120.790 120.400 -0.101 0.000 2.034 157 K HA -0.163 4.154 4.320 -0.004 0.000 0.214 157 K C 2.194 178.827 176.600 0.054 0.000 1.051 157 K CA 2.330 58.613 56.287 -0.006 0.000 0.931 157 K CB -0.710 31.793 32.500 0.005 0.000 0.715 157 K HN 0.887 nan 8.250 nan 0.000 0.446 158 T N -1.764 112.798 114.554 0.014 0.000 3.129 158 T HA 0.109 4.457 4.350 -0.004 0.000 0.251 158 T C 0.872 175.578 174.700 0.011 0.000 1.117 158 T CA -0.036 62.075 62.100 0.018 0.000 1.034 158 T CB 0.117 68.984 68.868 -0.000 0.000 0.968 158 T HN 0.163 nan 8.240 nan 0.000 0.526 159 G N 0.388 109.190 108.800 0.002 0.000 2.572 159 G HA2 0.387 4.345 3.960 -0.004 0.000 0.261 159 G HA3 0.387 4.345 3.960 -0.004 0.000 0.261 159 G C 0.973 175.882 174.900 0.015 0.000 1.197 159 G CA -0.303 44.788 45.100 -0.016 0.000 0.870 159 G HN 0.121 nan 8.290 nan 0.000 0.548 160 V N 0.609 120.517 119.914 -0.009 0.000 2.626 160 V HA -0.136 3.982 4.120 -0.004 0.000 0.252 160 V C 1.955 178.090 176.094 0.069 0.000 1.067 160 V CA 2.200 64.512 62.300 0.019 0.000 1.081 160 V CB -0.635 31.185 31.823 -0.004 0.000 0.686 160 V HN 0.754 nan 8.190 nan 0.000 0.468 161 N N -0.635 118.079 118.700 0.024 0.000 2.299 161 N HA 0.340 5.078 4.740 -0.004 0.000 0.187 161 N C 0.695 176.419 175.510 0.358 0.000 1.099 161 N CA 0.437 53.586 53.050 0.165 0.000 0.867 161 N CB 0.538 38.789 38.487 -0.394 0.000 0.974 161 N HN 0.619 nan 8.380 nan 0.000 0.477 162 G N 1.684 110.632 108.800 0.247 0.000 2.781 162 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.683 162 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.683 162 G C -0.983 173.963 174.900 0.076 0.000 1.390 162 G CA -0.769 44.528 45.100 0.329 0.000 0.850 162 G HN 0.271 nan 8.290 nan 0.000 0.557 163 D N -0.396 119.706 120.400 -0.497 0.000 2.443 163 D HA 0.416 5.054 4.640 -0.004 0.000 0.239 163 D C 2.080 178.148 176.300 -0.386 0.000 1.136 163 D CA 1.066 54.715 54.000 -0.584 0.000 0.879 163 D CB 0.825 41.033 40.800 -0.988 0.000 1.195 163 D HN 0.980 nan 8.370 nan 0.000 0.443 164 S N 3.544 119.112 115.700 -0.220 0.000 2.400 164 S HA -0.248 4.220 4.470 -0.004 0.000 0.232 164 S C 1.741 175.826 174.600 -0.858 0.000 1.025 164 S CA 0.798 58.725 58.200 -0.456 0.000 0.993 164 S CB -0.230 62.860 63.200 -0.183 0.000 0.808 164 S HN 0.562 nan 8.310 nan 0.000 0.478 165 R N -0.360 119.814 120.500 -0.544 0.000 2.152 165 R HA -0.018 4.320 4.340 -0.004 0.000 0.232 165 R C 1.934 178.206 176.300 -0.046 0.000 1.117 165 R CA 1.294 57.170 56.100 -0.374 0.000 0.981 165 R CB -0.480 29.492 30.300 -0.546 0.000 0.870 165 R HN 0.461 nan 8.270 nan 0.000 0.451 166 Y N 0.578 120.850 120.300 -0.048 0.000 2.128 166 Y HA -0.239 4.308 4.550 -0.005 0.000 0.284 166 Y C 2.050 178.173 175.900 0.371 0.000 1.154 166 Y CA 0.821 59.090 58.100 0.282 0.000 1.149 166 Y CB -1.028 37.644 38.460 0.353 0.000 0.976 166 Y HN 0.124 nan 8.280 nan 0.000 0.505 167 F N -1.575 118.634 119.950 0.433 0.000 2.748 167 F HA 0.139 4.663 4.527 -0.005 0.000 0.299 167 F C 1.358 177.356 175.800 0.331 0.000 1.154 167 F CA 0.326 58.539 58.000 0.355 0.000 1.446 167 F CB -1.381 37.678 39.000 0.099 0.000 1.112 167 F HN -0.069 nan 8.300 nan 0.000 0.584 168 L N -0.567 120.798 121.223 0.237 0.000 2.418 168 L HA -0.071 4.267 4.340 -0.004 0.000 0.218 168 L C 2.482 179.613 176.870 0.434 0.000 1.125 168 L CA 0.286 55.329 54.840 0.338 0.000 0.835 168 L CB -0.706 41.494 42.059 0.234 0.000 0.953 168 L HN 0.505 nan 8.230 nan 0.000 0.454 169 W N 3.110 124.547 121.300 0.230 0.000 2.302 169 W HA -0.206 4.452 4.660 -0.003 0.000 0.320 169 W C -0.803 175.792 176.519 0.127 0.000 1.241 169 W CA 1.862 59.210 57.345 0.005 0.000 1.264 169 W CB -1.309 28.251 29.460 0.168 0.000 1.154 169 W HN 0.105 nan 8.180 nan 0.000 0.483 170 P HA -0.184 nan 4.420 nan 0.000 0.217 170 P C 1.867 179.137 177.300 -0.050 0.000 1.150 170 P CA 2.076 65.182 63.100 0.010 0.000 0.832 170 P CB -0.362 31.428 31.700 0.150 0.000 0.787 171 L N -1.172 120.072 121.223 0.035 0.000 2.049 171 L HA -0.130 4.207 4.340 -0.004 0.000 0.203 171 L C 2.639 179.489 176.870 -0.033 0.000 1.074 171 L CA 1.471 56.296 54.840 -0.025 0.000 0.749 171 L CB -1.082 40.989 42.059 0.019 0.000 0.907 171 L HN -0.049 nan 8.230 nan 0.000 0.439 172 Q N -1.091 118.741 119.800 0.053 0.000 2.049 172 Q HA -0.211 4.127 4.340 -0.004 0.000 0.198 172 Q C 2.083 178.128 176.000 0.074 0.000 0.971 172 Q CA 1.708 57.560 55.803 0.082 0.000 0.833 172 Q CB -0.092 28.775 28.738 0.214 0.000 0.896 172 Q HN 0.501 nan 8.270 nan 0.000 0.434 173 H N -0.398 118.553 119.070 -0.199 0.000 2.320 173 H HA 0.080 4.634 4.556 -0.003 0.000 0.309 173 H C 2.026 177.244 175.328 -0.184 0.000 1.057 173 H CA 1.530 57.407 56.048 -0.284 0.000 1.374 173 H CB -0.363 28.722 29.762 -1.128 0.000 1.421 173 H HN 0.225 nan 8.280 nan 0.000 0.532 174 G N -1.301 107.267 108.800 -0.388 0.000 2.448 174 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.219 174 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.219 174 G C 1.190 175.914 174.900 -0.294 0.000 1.127 174 G CA 1.504 46.401 45.100 -0.338 0.000 0.766 174 G HN 0.495 nan 8.290 nan 0.000 0.552 175 T N 0.093 114.552 114.554 -0.159 0.000 3.286 175 T HA 0.189 4.537 4.350 -0.004 0.000 0.237 175 T C 2.363 177.117 174.700 0.090 0.000 0.969 175 T CA 0.059 62.117 62.100 -0.070 0.000 1.298 175 T CB -0.252 68.568 68.868 -0.080 0.000 1.053 175 T HN 0.057 nan 8.240 nan 0.000 0.402 176 L N 0.703 121.986 121.223 0.100 0.000 1.994 176 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 176 L C 2.652 179.757 176.870 0.392 0.000 1.071 176 L CA 1.848 56.848 54.840 0.266 0.000 0.745 176 L CB -0.746 41.346 42.059 0.055 0.000 0.892 176 L HN 0.470 nan 8.230 nan 0.000 0.431 177 H N -0.678 118.480 119.070 0.146 0.000 2.353 177 H HA -0.253 4.300 4.556 -0.004 0.000 0.300 177 H C 2.266 177.669 175.328 0.124 0.000 1.090 177 H CA 1.529 57.676 56.048 0.165 0.000 1.327 177 H CB 0.086 29.937 29.762 0.149 0.000 1.383 177 H HN 0.244 nan 8.280 nan 0.000 0.508 178 F N 0.919 120.755 119.950 -0.191 0.000 2.161 178 F HA -0.232 4.293 4.527 -0.003 0.000 0.300 178 F C 2.086 177.715 175.800 -0.284 0.000 1.089 178 F CA 1.342 58.939 58.000 -0.672 0.000 1.282 178 F CB -0.457 38.057 39.000 -0.809 0.000 1.010 178 F HN 0.232 nan 8.300 nan 0.000 0.485 179 C N 0.504 119.820 119.300 0.028 0.000 2.576 179 C HA 0.406 4.864 4.460 -0.004 0.000 0.267 179 C C 1.987 176.913 174.990 -0.105 0.000 1.364 179 C CA 0.710 59.730 59.018 0.004 0.000 1.723 179 C CB -1.126 26.717 27.740 0.171 0.000 1.778 179 C HN 0.883 nan 8.230 nan 0.000 0.572 180 G N -0.249 108.546 108.800 -0.009 0.000 2.194 180 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.236 180 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.236 180 G C 0.024 174.940 174.900 0.027 0.000 0.987 180 G CA -0.471 44.620 45.100 -0.016 0.000 0.635 180 G HN 0.371 nan 8.290 nan 0.000 0.520 181 F N 1.767 121.772 119.950 0.091 0.000 2.553 181 F HA 0.427 4.952 4.527 -0.003 0.000 0.356 181 F C 1.319 177.141 175.800 0.035 0.000 1.142 181 F CA 0.460 58.507 58.000 0.079 0.000 1.322 181 F CB 0.632 39.699 39.000 0.113 0.000 1.126 181 F HN -0.078 nan 8.300 nan 0.000 0.599 182 K N 2.092 122.643 120.400 0.252 0.000 2.227 182 K HA 0.468 4.786 4.320 -0.004 0.000 0.280 182 K C -1.134 175.514 176.600 0.080 0.000 1.041 182 K CA -0.643 55.697 56.287 0.088 0.000 0.905 182 K CB 1.476 34.017 32.500 0.068 0.000 1.068 182 K HN 0.264 nan 8.250 nan 0.000 0.470 183 V N 5.531 125.427 119.914 -0.029 0.000 2.364 183 V HA 0.217 4.335 4.120 -0.004 0.000 0.272 183 V C 0.270 176.294 176.094 -0.118 0.000 1.036 183 V CA -0.761 61.498 62.300 -0.068 0.000 0.880 183 V CB 0.602 32.358 31.823 -0.113 0.000 0.991 183 V HN 0.625 nan 8.190 nan 0.000 0.460 184 L N 3.588 124.767 121.223 -0.074 0.000 2.453 184 L HA 0.547 4.884 4.340 -0.004 0.000 0.261 184 L C 1.085 177.902 176.870 -0.088 0.000 1.179 184 L CA -0.379 54.417 54.840 -0.074 0.000 0.813 184 L CB 0.666 42.697 42.059 -0.047 0.000 1.110 184 L HN 0.739 nan 8.230 nan 0.000 0.466 185 A N 3.279 126.063 122.820 -0.060 0.000 2.540 185 A HA 0.248 4.566 4.320 -0.004 0.000 0.239 185 A C -2.080 175.509 177.584 0.008 0.000 1.061 185 A CA -0.775 51.254 52.037 -0.013 0.000 0.758 185 A CB -0.750 18.286 19.000 0.060 0.000 0.991 185 A HN 0.460 nan 8.150 nan 0.000 0.502 186 P HA 0.156 nan 4.420 nan 0.000 0.272 186 P C -0.840 176.419 177.300 -0.069 0.000 1.223 186 P CA -0.136 62.950 63.100 -0.023 0.000 0.784 186 P CB 0.710 32.407 31.700 -0.005 0.000 0.923 187 Q N 1.999 121.687 119.800 -0.186 0.000 2.400 187 Q HA 0.439 4.777 4.340 -0.004 0.000 0.255 187 Q C -1.048 174.726 176.000 -0.376 0.000 1.008 187 Q CA -0.165 55.469 55.803 -0.281 0.000 0.841 187 Q CB -0.193 28.198 28.738 -0.579 0.000 1.220 187 Q HN 0.345 nan 8.270 nan 0.000 0.474 188 I N 2.801 123.169 120.570 -0.337 0.000 2.354 188 I HA 0.317 4.485 4.170 -0.004 0.000 0.286 188 I C -0.405 175.388 176.117 -0.540 0.000 1.007 188 I CA -0.686 60.290 61.300 -0.541 0.000 1.167 188 I CB 1.807 39.357 38.000 -0.751 0.000 1.320 188 I HN 0.471 nan 8.210 nan 0.000 0.458 189 S N 6.590 122.031 115.700 -0.431 0.000 2.464 189 S HA 0.418 4.886 4.470 -0.004 0.000 0.313 189 S C -0.240 174.217 174.600 -0.238 0.000 1.078 189 S CA -0.508 57.580 58.200 -0.187 0.000 1.096 189 S CB -0.215 63.027 63.200 0.070 0.000 1.032 189 S HN 0.240 nan 8.310 nan 0.000 0.498 190 F N 2.120 122.042 119.950 -0.048 0.000 2.495 190 F HA 0.323 4.849 4.527 -0.002 0.000 0.365 190 F C 1.277 177.032 175.800 -0.074 0.000 1.090 190 F CA -0.457 57.521 58.000 -0.037 0.000 1.235 190 F CB 0.157 39.160 39.000 0.005 0.000 1.119 190 F HN 0.728 nan 8.300 nan 0.000 0.562 191 A N 4.562 127.470 122.820 0.146 0.000 2.049 191 A HA -0.201 4.117 4.320 -0.004 0.000 0.263 191 A C -1.487 176.032 177.584 -0.109 0.000 1.316 191 A CA 0.294 52.348 52.037 0.028 0.000 0.759 191 A CB -1.375 17.668 19.000 0.071 0.000 1.141 191 A HN 0.605 nan 8.150 nan 0.000 0.325 192 P HA -0.141 nan 4.420 nan 0.000 0.221 192 P C 1.064 178.173 177.300 -0.318 0.000 1.150 192 P CA 1.387 64.170 63.100 -0.528 0.000 0.800 192 P CB 0.152 31.102 31.700 -1.249 0.000 0.787 193 E N -0.216 119.869 120.200 -0.192 0.000 2.150 193 E HA -0.066 4.282 4.350 -0.004 0.000 0.193 193 E C 2.092 178.647 176.600 -0.075 0.000 0.985 193 E CA 0.782 57.118 56.400 -0.106 0.000 0.814 193 E CB -0.337 29.327 29.700 -0.060 0.000 0.752 193 E HN 0.320 nan 8.360 nan 0.000 0.466 194 I N 0.901 121.430 120.570 -0.068 0.000 2.852 194 I HA -0.006 4.162 4.170 -0.004 0.000 0.264 194 I C 1.264 177.353 176.117 -0.047 0.000 1.179 194 I CA -0.360 60.914 61.300 -0.043 0.000 1.480 194 I CB -0.047 37.937 38.000 -0.026 0.000 1.111 194 I HN -0.037 nan 8.210 nan 0.000 0.441 195 A N 1.176 123.953 122.820 -0.072 0.000 2.448 195 A HA 0.269 4.587 4.320 -0.004 0.000 0.239 195 A C 0.776 178.332 177.584 -0.048 0.000 1.080 195 A CA 0.042 52.041 52.037 -0.062 0.000 0.779 195 A CB 0.087 19.030 19.000 -0.095 0.000 1.026 195 A HN 0.389 nan 8.150 nan 0.000 0.499 196 S N -0.314 115.371 115.700 -0.025 0.000 2.681 196 S HA 0.293 4.761 4.470 -0.004 0.000 0.270 196 S C 0.910 175.509 174.600 -0.001 0.000 1.209 196 S CA 0.403 58.596 58.200 -0.011 0.000 0.988 196 S CB 0.871 64.069 63.200 -0.003 0.000 1.006 196 S HN 0.787 nan 8.310 nan 0.000 0.558 197 E N 0.755 120.961 120.200 0.009 0.000 2.058 197 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 197 E C 1.634 178.256 176.600 0.036 0.000 0.997 197 E CA 1.956 58.370 56.400 0.025 0.000 0.801 197 E CB -0.479 29.234 29.700 0.022 0.000 0.746 197 E HN 0.733 nan 8.360 nan 0.000 0.450 198 E N 0.601 120.818 120.200 0.028 0.000 2.077 198 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 198 E C 2.053 178.679 176.600 0.043 0.000 0.989 198 E CA 1.492 57.912 56.400 0.033 0.000 0.800 198 E CB -0.193 29.521 29.700 0.024 0.000 0.746 198 E HN 0.432 nan 8.360 nan 0.000 0.452 199 E N 0.269 120.488 120.200 0.032 0.000 2.110 199 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 199 E C 2.181 178.819 176.600 0.062 0.000 0.988 199 E CA 0.820 57.242 56.400 0.036 0.000 0.804 199 E CB -0.098 29.608 29.700 0.011 0.000 0.745 199 E HN 0.155 nan 8.360 nan 0.000 0.458 200 R N 0.958 121.494 120.500 0.061 0.000 2.073 200 R HA -0.094 4.244 4.340 -0.004 0.000 0.234 200 R C 2.294 178.755 176.300 0.268 0.000 1.134 200 R CA 1.266 57.455 56.100 0.149 0.000 0.952 200 R CB -0.099 30.269 30.300 0.114 0.000 0.850 200 R HN 0.032 nan 8.270 nan 0.000 0.433 201 K N -0.330 120.165 120.400 0.159 0.000 2.147 201 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 201 K C 2.123 178.789 176.600 0.110 0.000 1.049 201 K CA 1.258 57.618 56.287 0.121 0.000 0.936 201 K CB -0.198 32.347 32.500 0.074 0.000 0.722 201 K HN 0.300 nan 8.250 nan 0.000 0.446 202 G N 1.282 110.145 108.800 0.105 0.000 2.418 202 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.217 202 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.217 202 G C 1.485 176.458 174.900 0.120 0.000 1.158 202 G CA 0.607 45.762 45.100 0.092 0.000 0.771 202 G HN 0.120 nan 8.290 nan 0.000 0.545 203 M N 0.083 119.787 119.600 0.173 0.000 2.175 203 M HA -0.040 4.438 4.480 -0.004 0.000 0.264 203 M C 2.653 179.068 176.300 0.192 0.000 1.063 203 M CA 0.791 56.218 55.300 0.212 0.000 1.119 203 M CB -0.211 32.586 32.600 0.328 0.000 1.377 203 M HN 0.120 nan 8.290 nan 0.000 0.415 204 V N 0.308 120.319 119.914 0.160 0.000 2.307 204 V HA -0.213 3.905 4.120 -0.004 0.000 0.245 204 V C 2.623 178.777 176.094 0.098 0.000 1.045 204 V CA 1.975 64.306 62.300 0.051 0.000 1.024 204 V CB -1.185 30.618 31.823 -0.033 0.000 0.651 204 V HN 0.501 nan 8.190 nan 0.000 0.449 205 A N 0.012 122.880 122.820 0.079 0.000 1.933 205 A HA -0.081 4.237 4.320 -0.004 0.000 0.218 205 A C 2.400 180.026 177.584 0.070 0.000 1.175 205 A CA 1.940 54.009 52.037 0.054 0.000 0.628 205 A CB -0.690 18.335 19.000 0.043 0.000 0.814 205 A HN 0.563 nan 8.150 nan 0.000 0.444 206 A N -1.259 121.626 122.820 0.107 0.000 1.933 206 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 206 A C 2.105 179.798 177.584 0.181 0.000 1.175 206 A CA 1.249 53.356 52.037 0.117 0.000 0.628 206 A CB -0.870 18.202 19.000 0.120 0.000 0.814 206 A HN 0.873 nan 8.150 nan 0.000 0.444 207 W N 1.634 122.908 121.300 -0.042 0.000 2.378 207 W HA -0.243 4.416 4.660 -0.003 0.000 0.313 207 W C 2.536 179.010 176.519 -0.075 0.000 1.197 207 W CA 1.941 59.244 57.345 -0.069 0.000 1.304 207 W CB -0.149 29.251 29.460 -0.099 0.000 1.148 207 W HN 0.511 nan 8.180 nan 0.000 0.494 208 S N 0.353 115.990 115.700 -0.105 0.000 2.370 208 S HA -0.371 4.097 4.470 -0.004 0.000 0.226 208 S C 1.842 176.323 174.600 -0.198 0.000 1.033 208 S CA 1.714 59.757 58.200 -0.261 0.000 1.011 208 S CB -1.111 62.007 63.200 -0.136 0.000 0.852 208 S HN 0.575 nan 8.310 nan 0.000 0.457 209 Q N 1.443 121.191 119.800 -0.087 0.000 2.084 209 Q HA -0.153 4.185 4.340 -0.004 0.000 0.202 209 Q C 2.521 178.472 176.000 -0.081 0.000 0.978 209 Q CA 1.374 57.140 55.803 -0.061 0.000 0.844 209 Q CB -0.189 28.543 28.738 -0.011 0.000 0.898 209 Q HN 0.695 nan 8.270 nan 0.000 0.426 210 R N 0.116 120.575 120.500 -0.069 0.000 2.081 210 R HA -0.118 4.219 4.340 -0.004 0.000 0.235 210 R C 2.280 178.460 176.300 -0.200 0.000 1.131 210 R CA 1.227 57.283 56.100 -0.072 0.000 0.960 210 R CB -0.269 30.059 30.300 0.046 0.000 0.856 210 R HN 0.348 nan 8.270 nan 0.000 0.436 211 L N 0.746 121.744 121.223 -0.375 0.000 2.191 211 L HA -0.194 4.144 4.340 -0.004 0.000 0.212 211 L C 2.499 179.202 176.870 -0.278 0.000 1.103 211 L CA 1.270 55.831 54.840 -0.465 0.000 0.769 211 L CB -0.390 41.271 42.059 -0.664 0.000 0.908 211 L HN 0.367 nan 8.230 nan 0.000 0.438 212 Q N -0.484 119.207 119.800 -0.181 0.000 2.135 212 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 212 Q C 1.507 177.481 176.000 -0.044 0.000 0.981 212 Q CA 1.991 57.741 55.803 -0.088 0.000 0.856 212 Q CB -0.110 28.591 28.738 -0.062 0.000 0.902 212 Q HN 0.597 nan 8.270 nan 0.000 0.425 213 T N -2.797 111.712 114.554 -0.075 0.000 3.228 213 T HA 0.182 4.530 4.350 -0.004 0.000 0.278 213 T C 1.139 175.781 174.700 -0.096 0.000 1.014 213 T CA -0.371 61.708 62.100 -0.036 0.000 0.904 213 T CB 0.118 68.976 68.868 -0.017 0.000 1.110 213 T HN 0.019 nan 8.240 nan 0.000 0.541 214 I N 0.786 121.205 120.570 -0.251 0.000 2.335 214 I HA 0.049 4.217 4.170 -0.004 0.000 0.251 214 I C 1.313 177.187 176.117 -0.405 0.000 1.129 214 I CA 0.865 61.922 61.300 -0.406 0.000 1.402 214 I CB -0.349 37.248 38.000 -0.670 0.000 1.069 214 I HN 0.466 nan 8.210 nan 0.000 0.424 215 W N 0.428 121.710 121.300 -0.030 0.000 2.825 215 W HA -0.002 4.657 4.660 -0.003 0.000 0.243 215 W C 2.011 178.524 176.519 -0.010 0.000 1.293 215 W CA 0.137 57.471 57.345 -0.018 0.000 1.403 215 W CB -0.253 29.194 29.460 -0.022 0.000 1.134 215 W HN -0.014 nan 8.180 nan 0.000 0.666 216 K N 0.182 120.657 120.400 0.125 0.000 2.353 216 K HA 0.074 4.392 4.320 -0.004 0.000 0.195 216 K C 0.278 176.904 176.600 0.044 0.000 1.031 216 K CA 0.125 56.463 56.287 0.085 0.000 1.079 216 K CB 0.262 32.799 32.500 0.062 0.000 0.857 216 K HN 0.144 nan 8.250 nan 0.000 0.535 217 E N 1.533 121.740 120.200 0.012 0.000 2.373 217 E HA 0.053 4.401 4.350 -0.004 0.000 0.263 217 E C -0.225 176.381 176.600 0.010 0.000 1.073 217 E CA 0.026 56.425 56.400 -0.003 0.000 0.894 217 E CB 0.796 30.474 29.700 -0.038 0.000 1.008 217 E HN 0.005 nan 8.360 nan 0.000 0.420 218 E N 2.480 122.684 120.200 0.006 0.000 2.214 218 E HA 0.308 4.656 4.350 -0.004 0.000 0.274 218 E C -2.107 174.482 176.600 -0.019 0.000 0.977 218 E CA -1.998 54.404 56.400 0.005 0.000 0.827 218 E CB 1.062 30.768 29.700 0.010 0.000 1.130 218 E HN 0.345 nan 8.360 nan 0.000 0.394 219 P HA 0.248 nan 4.420 nan 0.000 0.276 219 P C 0.221 177.448 177.300 -0.122 0.000 1.252 219 P CA -0.405 62.650 63.100 -0.075 0.000 0.802 219 P CB 0.688 32.352 31.700 -0.062 0.000 1.035 220 I N -1.959 118.469 120.570 -0.237 0.000 2.886 220 I HA 0.420 4.588 4.170 -0.004 0.000 0.299 220 I C -2.334 173.566 176.117 -0.360 0.000 1.044 220 I CA -2.757 58.311 61.300 -0.387 0.000 1.310 220 I CB -0.053 37.401 38.000 -0.910 0.000 1.441 220 I HN 0.059 nan 8.210 nan 0.000 0.578 221 P HA 0.181 nan 4.420 nan 0.000 0.274 221 P C -0.617 176.595 177.300 -0.147 0.000 1.470 221 P CA -0.356 62.676 63.100 -0.113 0.000 1.001 221 P CB 0.280 32.019 31.700 0.065 0.000 1.332 222 C N 5.051 124.259 119.300 -0.153 0.000 2.773 222 C HA 0.261 4.719 4.460 -0.004 0.000 0.442 222 C C 0.854 176.074 174.990 0.383 0.000 1.028 222 C CA 0.310 59.359 59.018 0.051 0.000 1.164 222 C CB -2.560 25.157 27.740 -0.039 0.000 1.593 222 C HN 0.639 nan 8.230 nan 0.000 0.557 223 T N 0.095 114.918 114.554 0.448 0.000 2.888 223 T HA 0.641 4.989 4.350 -0.004 0.000 0.288 223 T C 1.009 176.051 174.700 0.570 0.000 1.063 223 T CA -0.053 62.320 62.100 0.456 0.000 1.010 223 T CB 1.535 70.604 68.868 0.335 0.000 1.214 223 T HN 0.384 nan 8.240 nan 0.000 0.533 224 A N 0.077 123.119 122.820 0.369 0.000 1.933 224 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 224 A C 2.196 179.907 177.584 0.211 0.000 1.175 224 A CA 1.899 54.032 52.037 0.161 0.000 0.628 224 A CB -1.507 17.559 19.000 0.110 0.000 0.814 224 A HN 1.058 nan 8.150 nan 0.000 0.444 225 H N -2.415 116.766 119.070 0.185 0.000 2.353 225 H HA -0.218 4.336 4.556 -0.003 0.000 0.300 225 H C 2.027 177.426 175.328 0.119 0.000 1.090 225 H CA 2.118 58.252 56.048 0.143 0.000 1.327 225 H CB -0.377 29.460 29.762 0.126 0.000 1.383 225 H HN 0.704 nan 8.280 nan 0.000 0.508 226 W N 1.476 122.790 121.300 0.023 0.000 2.358 226 W HA -0.197 4.462 4.660 -0.002 0.000 0.303 226 W C 2.268 178.601 176.519 -0.310 0.000 1.208 226 W CA 2.214 59.483 57.345 -0.126 0.000 1.274 226 W CB -0.400 29.010 29.460 -0.082 0.000 1.138 226 W HN 0.347 nan 8.180 nan 0.000 0.515 227 H N -2.263 116.761 119.070 -0.077 0.000 2.403 227 H HA 0.010 4.564 4.556 -0.004 0.000 0.298 227 H C 1.175 176.041 175.328 -0.771 0.000 1.059 227 H CA 2.189 57.909 56.048 -0.547 0.000 1.363 227 H CB -0.414 28.815 29.762 -0.889 0.000 1.410 227 H HN 0.133 nan 8.280 nan 0.000 0.528 228 F N -1.584 118.399 119.950 0.055 0.000 2.767 228 F HA 0.362 4.887 4.527 -0.004 0.000 0.323 228 F C 1.765 177.522 175.800 -0.072 0.000 1.091 228 F CA 0.380 58.404 58.000 0.040 0.000 1.192 228 F CB 0.289 39.226 39.000 -0.105 0.000 1.056 228 F HN 0.286 nan 8.300 nan 0.000 0.571 229 G N 0.671 109.378 108.800 -0.154 0.000 2.543 229 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.286 229 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.286 229 G C -0.001 174.880 174.900 -0.030 0.000 1.153 229 G CA 0.662 45.573 45.100 -0.316 0.000 0.968 229 G HN 0.666 nan 8.290 nan 0.000 0.544 230 Q N 0.000 119.821 119.800 0.035 0.000 2.315 230 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 230 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 230 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481