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 2qx4_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 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 G N 0.098 108.819 108.800 -0.131 0.000 2.849 2 G HA2 0.570 4.377 3.960 -0.255 0.000 0.174 2 G HA3 0.570 4.377 3.960 -0.255 0.000 0.174 2 G C -0.790 173.950 174.900 -0.266 0.000 1.370 2 G CA -0.196 44.788 45.100 -0.194 0.000 1.040 2 G HN 0.456 nan 8.290 nan 0.000 0.582 3 K N -0.129 120.079 120.400 -0.320 0.000 2.469 3 K HA 0.439 4.606 4.320 -0.255 0.000 0.254 3 K C -1.089 175.427 176.600 -0.140 0.000 0.939 3 K CA -0.607 55.458 56.287 -0.370 0.000 0.812 3 K CB 2.640 34.546 32.500 -0.990 0.000 1.301 3 K HN 0.428 nan 8.250 nan 0.000 0.433 4 K N 1.081 121.468 120.400 -0.023 0.000 2.221 4 K HA 0.593 4.760 4.320 -0.255 0.000 0.258 4 K C -0.697 176.002 176.600 0.164 0.000 0.944 4 K CA -0.879 55.446 56.287 0.064 0.000 0.823 4 K CB 2.010 34.544 32.500 0.056 0.000 1.113 4 K HN 0.170 nan 8.250 nan 0.000 0.431 5 V N 3.519 123.522 119.914 0.149 0.000 2.656 5 V HA 0.383 4.350 4.120 -0.255 0.000 0.307 5 V C -1.145 174.988 176.094 0.065 0.000 1.051 5 V CA -1.030 61.355 62.300 0.143 0.000 0.893 5 V CB 1.761 33.671 31.823 0.145 0.000 0.999 5 V HN 0.554 nan 8.190 nan 0.000 0.426 6 L N 6.061 127.302 121.223 0.030 0.000 2.313 6 L HA 0.688 4.876 4.340 -0.255 0.000 0.283 6 L C -0.753 176.039 176.870 -0.129 0.000 1.013 6 L CA 0.085 54.912 54.840 -0.021 0.000 0.816 6 L CB 1.302 43.370 42.059 0.014 0.000 1.236 6 L HN 0.566 nan 8.230 nan 0.000 0.419 7 I N 5.926 126.420 120.570 -0.127 0.000 2.330 7 I HA 0.351 4.368 4.170 -0.255 0.000 0.289 7 I C -0.697 175.290 176.117 -0.217 0.000 1.001 7 I CA -0.826 60.373 61.300 -0.169 0.000 1.193 7 I CB 1.737 39.689 38.000 -0.079 0.000 1.345 7 I HN 0.275 nan 8.210 nan 0.000 0.461 8 V N 7.334 127.001 119.914 -0.412 0.000 2.333 8 V HA 0.198 4.165 4.120 -0.255 0.000 0.274 8 V C -0.692 175.298 176.094 -0.174 0.000 1.028 8 V CA -0.597 61.421 62.300 -0.470 0.000 0.851 8 V CB 0.788 32.019 31.823 -0.987 0.000 1.000 8 V HN 0.475 nan 8.190 nan 0.000 0.456 9 Y N 4.521 124.701 120.300 -0.200 0.000 2.352 9 Y HA 0.719 5.056 4.550 -0.354 0.000 0.339 9 Y C 0.060 175.946 175.900 -0.024 0.000 0.992 9 Y CA -1.152 56.910 58.100 -0.063 0.000 1.100 9 Y CB 1.750 40.193 38.460 -0.029 0.000 1.192 9 Y HN 0.590 nan 8.280 nan 0.000 0.458 10 A N 6.652 129.221 122.820 -0.419 0.000 2.978 10 A HA 0.419 4.586 4.320 -0.255 0.000 0.341 10 A C -1.556 175.918 177.584 -0.182 0.000 1.105 10 A CA -0.326 51.508 52.037 -0.338 0.000 0.819 10 A CB -0.233 18.618 19.000 -0.249 0.000 1.080 10 A HN 0.837 nan 8.150 nan 0.000 0.476 11 H N 0.577 119.352 119.070 -0.491 0.000 2.974 11 H HA 0.280 4.784 4.556 -0.086 0.000 0.366 11 H C -0.027 175.144 175.328 -0.262 0.000 1.155 11 H CA -0.251 55.625 56.048 -0.287 0.000 1.186 11 H CB 1.956 31.569 29.762 -0.248 0.000 1.799 11 H HN 0.477 nan 8.280 nan 0.000 0.541 12 Q N 1.344 120.840 119.800 -0.506 0.000 2.311 12 Q HA -0.016 4.171 4.340 -0.255 0.000 0.203 12 Q C -0.060 175.956 176.000 0.027 0.000 0.954 12 Q CA 0.779 56.334 55.803 -0.414 0.000 0.885 12 Q CB 0.481 28.858 28.738 -0.600 0.000 0.963 12 Q HN 0.357 nan 8.270 nan 0.000 0.471 13 E N -0.028 120.368 120.200 0.326 0.000 2.155 13 E HA 0.204 4.401 4.350 -0.255 0.000 0.264 13 E C -2.200 174.505 176.600 0.173 0.000 0.886 13 E CA -2.641 53.889 56.400 0.215 0.000 0.752 13 E CB 1.306 31.125 29.700 0.198 0.000 1.133 13 E HN -0.208 nan 8.360 nan 0.000 0.414 14 P HA -0.142 nan 4.420 nan 0.000 0.216 14 P C 0.058 177.377 177.300 0.033 0.000 1.150 14 P CA 1.389 64.547 63.100 0.097 0.000 0.837 14 P CB 0.253 31.996 31.700 0.071 0.000 0.786 15 K N -0.247 120.169 120.400 0.028 0.000 2.487 15 K HA 0.074 4.241 4.320 -0.255 0.000 0.192 15 K C 0.958 177.554 176.600 -0.007 0.000 1.027 15 K CA 0.076 56.369 56.287 0.010 0.000 1.054 15 K CB -0.221 32.291 32.500 0.021 0.000 0.824 15 K HN 0.264 nan 8.250 nan 0.000 0.510 16 S N -0.204 115.460 115.700 -0.059 0.000 2.608 16 S HA 0.039 4.357 4.470 -0.255 0.000 0.261 16 S C 0.898 175.451 174.600 -0.078 0.000 1.314 16 S CA -0.734 57.384 58.200 -0.137 0.000 0.992 16 S CB 0.420 63.266 63.200 -0.590 0.000 0.935 16 S HN 0.202 nan 8.310 nan 0.000 0.564 17 F N 1.602 121.449 119.950 -0.171 0.000 2.171 17 F HA -0.067 4.398 4.527 -0.104 0.000 0.300 17 F C 2.174 177.900 175.800 -0.123 0.000 1.090 17 F CA 1.724 59.655 58.000 -0.115 0.000 1.293 17 F CB -0.670 38.275 39.000 -0.092 0.000 1.013 17 F HN 0.642 nan 8.300 nan 0.000 0.486 18 N N 0.330 118.918 118.700 -0.185 0.000 2.120 18 N HA -0.142 4.445 4.740 -0.255 0.000 0.188 18 N C 2.124 177.607 175.510 -0.044 0.000 1.024 18 N CA 1.303 54.272 53.050 -0.135 0.000 0.852 18 N CB -0.778 37.720 38.487 0.017 0.000 1.003 18 N HN 0.459 nan 8.380 nan 0.000 0.424 19 G N 0.506 109.279 108.800 -0.046 0.000 2.440 19 G HA2 -0.212 3.595 3.960 -0.255 0.000 0.218 19 G HA3 -0.212 3.595 3.960 -0.255 0.000 0.218 19 G C 1.757 176.551 174.900 -0.177 0.000 1.154 19 G CA 0.881 45.937 45.100 -0.072 0.000 0.767 19 G HN 0.248 nan 8.290 nan 0.000 0.552 20 S N 0.427 116.015 115.700 -0.186 0.000 2.368 20 S HA 0.004 4.322 4.470 -0.255 0.000 0.225 20 S C 2.303 176.781 174.600 -0.204 0.000 1.030 20 S CA 0.793 58.883 58.200 -0.185 0.000 0.999 20 S CB -0.231 62.862 63.200 -0.177 0.000 0.844 20 S HN 0.315 nan 8.310 nan 0.000 0.459 21 L N 1.393 122.426 121.223 -0.317 0.000 2.083 21 L HA -0.097 4.090 4.340 -0.255 0.000 0.209 21 L C 2.725 179.611 176.870 0.026 0.000 1.083 21 L CA 1.125 55.860 54.840 -0.174 0.000 0.752 21 L CB -0.487 41.302 42.059 -0.450 0.000 0.899 21 L HN 0.242 nan 8.230 nan 0.000 0.433 22 K N 0.568 120.901 120.400 -0.111 0.000 2.057 22 K HA -0.172 3.996 4.320 -0.255 0.000 0.206 22 K C 1.768 178.279 176.600 -0.149 0.000 1.050 22 K CA 1.457 57.651 56.287 -0.156 0.000 0.935 22 K CB -0.134 32.042 32.500 -0.540 0.000 0.715 22 K HN 0.296 nan 8.250 nan 0.000 0.439 23 N N 0.875 119.472 118.700 -0.172 0.000 2.166 23 N HA -0.126 4.461 4.740 -0.255 0.000 0.186 23 N C 1.886 177.342 175.510 -0.091 0.000 1.019 23 N CA 0.920 53.891 53.050 -0.132 0.000 0.856 23 N CB -0.356 38.059 38.487 -0.120 0.000 0.993 23 N HN -0.011 nan 8.380 nan 0.000 0.426 24 V N 1.361 121.236 119.914 -0.066 0.000 2.515 24 V HA -0.145 3.822 4.120 -0.255 0.000 0.250 24 V C 2.288 178.298 176.094 -0.141 0.000 1.058 24 V CA 1.634 63.889 62.300 -0.075 0.000 1.064 24 V CB -0.735 31.071 31.823 -0.029 0.000 0.675 24 V HN 0.287 nan 8.190 nan 0.000 0.461 25 A N -0.434 122.313 122.820 -0.122 0.000 1.898 25 A HA -0.133 4.034 4.320 -0.255 0.000 0.216 25 A C 2.374 179.872 177.584 -0.143 0.000 1.181 25 A CA 1.887 53.797 52.037 -0.210 0.000 0.620 25 A CB -0.601 18.373 19.000 -0.043 0.000 0.819 25 A HN 0.316 nan 8.150 nan 0.000 0.442 26 V N 0.802 120.657 119.914 -0.098 0.000 2.295 26 V HA -0.263 3.704 4.120 -0.255 0.000 0.246 26 V C 2.235 178.285 176.094 -0.074 0.000 1.049 26 V CA 2.376 64.629 62.300 -0.079 0.000 1.024 26 V CB -0.855 30.920 31.823 -0.080 0.000 0.648 26 V HN 0.507 nan 8.190 nan 0.000 0.447 27 D N -0.285 120.066 120.400 -0.081 0.000 2.092 27 D HA -0.200 4.288 4.640 -0.255 0.000 0.193 27 D C 2.204 178.461 176.300 -0.073 0.000 0.994 27 D CA 1.743 55.702 54.000 -0.069 0.000 0.828 27 D CB -0.229 40.531 40.800 -0.067 0.000 0.963 27 D HN 0.508 nan 8.370 nan 0.000 0.450 28 E N 0.568 120.705 120.200 -0.106 0.000 2.072 28 E HA -0.065 4.132 4.350 -0.255 0.000 0.191 28 E C 2.210 178.764 176.600 -0.077 0.000 0.985 28 E CA 0.679 57.014 56.400 -0.109 0.000 0.801 28 E CB -0.396 29.196 29.700 -0.181 0.000 0.750 28 E HN 0.244 nan 8.360 nan 0.000 0.452 29 L N -0.013 121.164 121.223 -0.078 0.000 2.156 29 L HA -0.073 4.114 4.340 -0.255 0.000 0.208 29 L C 2.604 179.480 176.870 0.009 0.000 1.095 29 L CA 1.183 56.020 54.840 -0.005 0.000 0.770 29 L CB -0.485 41.574 42.059 0.001 0.000 0.914 29 L HN 0.166 nan 8.230 nan 0.000 0.439 30 S N 0.028 115.718 115.700 -0.017 0.000 2.368 30 S HA -0.216 4.102 4.470 -0.255 0.000 0.224 30 S C 2.218 176.810 174.600 -0.015 0.000 1.029 30 S CA 1.161 59.352 58.200 -0.014 0.000 0.988 30 S CB -0.162 63.024 63.200 -0.023 0.000 0.838 30 S HN 0.325 nan 8.310 nan 0.000 0.462 31 R N 0.431 120.918 120.500 -0.022 0.000 2.105 31 R HA -0.069 4.118 4.340 -0.255 0.000 0.239 31 R C 2.235 178.528 176.300 -0.012 0.000 1.135 31 R CA 1.748 57.836 56.100 -0.020 0.000 0.967 31 R CB -0.313 29.971 30.300 -0.028 0.000 0.861 31 R HN 0.545 nan 8.270 nan 0.000 0.442 32 Q N -1.229 118.570 119.800 -0.001 0.000 2.436 32 Q HA 0.011 4.198 4.340 -0.255 0.000 0.209 32 Q C 0.872 176.866 176.000 -0.009 0.000 0.965 32 Q CA 0.808 56.617 55.803 0.011 0.000 0.910 32 Q CB 0.457 29.233 28.738 0.062 0.000 0.980 32 Q HN 0.713 nan 8.270 nan 0.000 0.491 33 G N -0.231 108.561 108.800 -0.013 0.000 2.176 33 G HA2 -0.248 3.559 3.960 -0.255 0.000 0.232 33 G HA3 -0.248 3.559 3.960 -0.255 0.000 0.232 33 G C 0.192 175.071 174.900 -0.036 0.000 0.986 33 G CA -0.190 44.893 45.100 -0.028 0.000 0.643 33 G HN 0.349 nan 8.290 nan 0.000 0.522 34 C N 1.301 120.592 119.300 -0.015 0.000 2.656 34 C HA 0.591 4.898 4.460 -0.255 0.000 0.391 34 C C 1.293 176.284 174.990 0.001 0.000 1.300 34 C CA 0.303 59.315 59.018 -0.010 0.000 2.302 34 C CB 0.659 28.451 27.740 0.086 0.000 2.655 34 C HN 0.509 nan 8.230 nan 0.000 0.656 35 T N 2.232 116.786 114.554 0.000 0.000 2.780 35 T HA 0.452 4.649 4.350 -0.255 0.000 0.294 35 T C -0.248 174.471 174.700 0.031 0.000 0.949 35 T CA -0.084 62.021 62.100 0.009 0.000 1.074 35 T CB 0.469 69.340 68.868 0.005 0.000 0.910 35 T HN 0.474 nan 8.240 nan 0.000 0.501 36 V N 4.021 123.949 119.914 0.022 0.000 2.588 36 V HA 0.588 4.555 4.120 -0.255 0.000 0.304 36 V C 0.033 176.137 176.094 0.015 0.000 1.042 36 V CA -0.782 61.531 62.300 0.021 0.000 0.877 36 V CB 2.286 34.112 31.823 0.006 0.000 0.996 36 V HN 0.942 nan 8.190 nan 0.000 0.425 37 T N 3.549 118.114 114.554 0.017 0.000 2.861 37 T HA 0.684 4.882 4.350 -0.255 0.000 0.287 37 T C -0.765 173.935 174.700 0.000 0.000 1.003 37 T CA -0.515 61.596 62.100 0.018 0.000 0.977 37 T CB 1.983 70.875 68.868 0.040 0.000 0.996 37 T HN 0.350 nan 8.240 nan 0.000 0.448 38 V N 2.258 122.173 119.914 0.001 0.000 2.487 38 V HA 0.496 4.463 4.120 -0.255 0.000 0.298 38 V C -0.150 175.955 176.094 0.019 0.000 1.028 38 V CA -0.765 61.528 62.300 -0.012 0.000 0.860 38 V CB 2.080 33.884 31.823 -0.032 0.000 0.991 38 V HN 0.956 nan 8.190 nan 0.000 0.427 39 S N 3.039 118.739 115.700 -0.000 0.000 2.488 39 S HA 0.217 4.535 4.470 -0.255 0.000 0.310 39 S C -0.274 174.348 174.600 0.037 0.000 1.093 39 S CA -0.374 57.834 58.200 0.014 0.000 1.129 39 S CB 0.246 63.426 63.200 -0.033 0.000 0.989 39 S HN 0.815 nan 8.310 nan 0.000 0.479 40 D N 4.103 124.577 120.400 0.124 0.000 2.453 40 D HA 0.158 4.645 4.640 -0.255 0.000 0.223 40 D C 1.206 177.584 176.300 0.130 0.000 1.183 40 D CA -0.293 53.854 54.000 0.244 0.000 0.933 40 D CB 0.206 41.171 40.800 0.276 0.000 1.038 40 D HN 0.414 nan 8.370 nan 0.000 0.513 41 L N 2.872 124.089 121.223 -0.010 0.000 2.042 41 L HA -0.243 3.944 4.340 -0.255 0.000 0.210 41 L C 1.644 178.508 176.870 -0.009 0.000 1.076 41 L CA 1.108 55.904 54.840 -0.073 0.000 0.749 41 L CB -0.515 41.364 42.059 -0.300 0.000 0.893 41 L HN 0.444 nan 8.230 nan 0.000 0.432 42 Y N -0.126 120.192 120.300 0.031 0.000 2.263 42 Y HA -0.119 4.273 4.550 -0.263 0.000 0.292 42 Y C 2.645 178.595 175.900 0.083 0.000 1.130 42 Y CA 0.987 59.115 58.100 0.048 0.000 1.179 42 Y CB -0.574 37.885 38.460 -0.002 0.000 0.998 42 Y HN 0.104 nan 8.280 nan 0.000 0.532 43 A N -0.331 122.639 122.820 0.249 0.000 2.015 43 A HA -0.157 4.010 4.320 -0.255 0.000 0.219 43 A C 2.005 179.685 177.584 0.159 0.000 1.163 43 A CA 1.505 53.654 52.037 0.188 0.000 0.646 43 A CB -0.699 18.407 19.000 0.178 0.000 0.806 43 A HN 0.463 nan 8.150 nan 0.000 0.448 44 M N -1.229 118.474 119.600 0.171 0.000 2.618 44 M HA 0.070 4.397 4.480 -0.255 0.000 0.240 44 M C 0.738 177.139 176.300 0.168 0.000 1.123 44 M CA 0.357 55.763 55.300 0.175 0.000 1.060 44 M CB -0.089 32.651 32.600 0.232 0.000 1.535 44 M HN 0.447 nan 8.290 nan 0.000 0.507 45 N N 1.034 119.832 118.700 0.163 0.000 2.727 45 N HA -0.246 4.341 4.740 -0.255 0.000 0.249 45 N C -0.690 174.891 175.510 0.119 0.000 1.048 45 N CA 0.175 53.303 53.050 0.131 0.000 0.714 45 N CB -1.406 37.136 38.487 0.091 0.000 0.959 45 N HN 0.351 nan 8.380 nan 0.000 0.544 46 F N 1.080 121.041 119.950 0.018 0.000 2.612 46 F HA 0.075 4.451 4.527 -0.251 0.000 0.389 46 F C 1.045 176.853 175.800 0.014 0.000 1.055 46 F CA -0.043 57.973 58.000 0.027 0.000 1.232 46 F CB 0.451 39.476 39.000 0.042 0.000 1.044 46 F HN 0.241 nan 8.300 nan 0.000 0.560 47 E N 8.377 128.197 120.200 -0.634 0.000 2.265 47 E HA 0.178 4.375 4.350 -0.255 0.000 0.272 47 E C -2.254 174.163 176.600 -0.305 0.000 1.067 47 E CA -1.756 54.403 56.400 -0.402 0.000 0.900 47 E CB 0.981 30.446 29.700 -0.392 0.000 1.017 47 E HN 0.306 nan 8.360 nan 0.000 0.431 48 P HA 0.084 nan 4.420 nan 0.000 0.239 48 P C -0.593 176.705 177.300 -0.003 0.000 1.188 48 P CA 0.234 63.369 63.100 0.059 0.000 0.794 48 P CB 0.411 32.156 31.700 0.075 0.000 0.937 49 R N 0.799 121.269 120.500 -0.051 0.000 2.438 49 R HA 0.518 4.705 4.340 -0.255 0.000 0.287 49 R C 0.192 176.421 176.300 -0.118 0.000 1.077 49 R CA -0.436 55.619 56.100 -0.075 0.000 1.034 49 R CB 0.440 30.702 30.300 -0.063 0.000 0.993 49 R HN -0.033 nan 8.270 nan 0.000 0.459 50 A N 2.827 125.506 122.820 -0.234 0.000 2.415 50 A HA 0.296 4.463 4.320 -0.255 0.000 0.309 50 A C 0.283 177.689 177.584 -0.298 0.000 1.356 50 A CA -0.270 51.438 52.037 -0.548 0.000 0.998 50 A CB -0.016 18.304 19.000 -1.133 0.000 1.145 50 A HN 0.808 nan 8.150 nan 0.000 0.545 51 T N -1.354 113.234 114.554 0.056 0.000 2.831 51 T HA 0.480 4.677 4.350 -0.255 0.000 0.287 51 T C 0.428 175.236 174.700 0.181 0.000 1.070 51 T CA 0.056 62.211 62.100 0.091 0.000 1.010 51 T CB 1.287 70.127 68.868 -0.046 0.000 1.264 51 T HN 0.405 nan 8.240 nan 0.000 0.532 52 D N -0.217 120.005 120.400 -0.296 0.000 2.350 52 D HA -0.066 4.421 4.640 -0.255 0.000 0.216 52 D C 1.233 177.483 176.300 -0.083 0.000 0.968 52 D CA 0.691 54.453 54.000 -0.398 0.000 0.894 52 D CB -0.280 39.967 40.800 -0.922 0.000 0.909 52 D HN 0.662 nan 8.370 nan 0.000 0.520 53 K N -0.073 120.297 120.400 -0.050 0.000 2.504 53 K HA -0.038 4.129 4.320 -0.255 0.000 0.195 53 K C 0.541 177.154 176.600 0.021 0.000 1.036 53 K CA 0.583 56.856 56.287 -0.024 0.000 0.984 53 K CB 0.191 32.667 32.500 -0.039 0.000 0.788 53 K HN 0.096 nan 8.250 nan 0.000 0.488 54 D N 0.556 121.011 120.400 0.091 0.000 2.363 54 D HA 0.009 4.496 4.640 -0.255 0.000 0.220 54 D C -0.077 176.256 176.300 0.056 0.000 0.994 54 D CA 0.722 54.781 54.000 0.099 0.000 0.890 54 D CB 0.139 41.077 40.800 0.230 0.000 0.906 54 D HN 0.079 nan 8.370 nan 0.000 0.530 55 I N 0.312 120.918 120.570 0.059 0.000 2.406 55 I HA 0.170 4.187 4.170 -0.255 0.000 0.290 55 I C 0.528 176.656 176.117 0.018 0.000 0.999 55 I CA -0.761 60.561 61.300 0.036 0.000 1.124 55 I CB 1.861 39.901 38.000 0.067 0.000 1.289 55 I HN -0.268 nan 8.210 nan 0.000 0.441 56 T N 1.878 116.433 114.554 0.002 0.000 2.934 56 T HA 0.868 5.065 4.350 -0.255 0.000 0.283 56 T C 0.534 175.230 174.700 -0.005 0.000 1.005 56 T CA 0.045 62.142 62.100 -0.005 0.000 1.041 56 T CB 1.542 70.402 68.868 -0.012 0.000 1.042 56 T HN 1.303 nan 8.240 nan 0.000 0.505 57 G N 1.552 110.348 108.800 -0.007 0.000 2.488 57 G HA2 0.026 3.833 3.960 -0.255 0.000 0.237 57 G HA3 0.026 3.833 3.960 -0.255 0.000 0.237 57 G C 0.013 174.913 174.900 0.000 0.000 1.209 57 G CA 0.071 45.167 45.100 -0.007 0.000 0.929 57 G HN 1.978 nan 8.290 nan 0.000 0.578 58 T N -0.878 113.677 114.554 0.002 0.000 2.855 58 T HA 0.722 4.919 4.350 -0.255 0.000 0.281 58 T C 0.455 175.168 174.700 0.021 0.000 1.007 58 T CA -0.613 61.493 62.100 0.010 0.000 1.009 58 T CB 1.619 70.490 68.868 0.005 0.000 0.983 58 T HN 0.854 nan 8.240 nan 0.000 0.455 59 L N 2.798 124.047 121.223 0.042 0.000 2.452 59 L HA 0.228 4.415 4.340 -0.255 0.000 0.267 59 L C 2.077 178.970 176.870 0.037 0.000 1.188 59 L CA -0.608 54.271 54.840 0.065 0.000 0.821 59 L CB 0.792 42.929 42.059 0.131 0.000 1.102 59 L HN 1.041 nan 8.230 nan 0.000 0.470 60 S N 0.336 116.049 115.700 0.022 0.000 2.423 60 S HA -0.104 4.213 4.470 -0.255 0.000 0.231 60 S C 0.799 175.406 174.600 0.011 0.000 1.014 60 S CA 0.708 58.909 58.200 0.001 0.000 0.965 60 S CB -0.151 63.036 63.200 -0.023 0.000 0.785 60 S HN 0.772 nan 8.310 nan 0.000 0.495 61 N N 1.241 119.959 118.700 0.030 0.000 2.685 61 N HA 0.292 4.880 4.740 -0.255 0.000 0.252 61 N C -2.789 172.767 175.510 0.077 0.000 1.261 61 N CA -1.686 51.386 53.050 0.037 0.000 0.768 61 N CB 1.652 40.150 38.487 0.019 0.000 1.304 61 N HN 0.038 nan 8.380 nan 0.000 0.536 62 P HA 0.038 nan 4.420 nan 0.000 0.242 62 P C 0.406 177.752 177.300 0.076 0.000 1.197 62 P CA 0.573 63.725 63.100 0.086 0.000 0.765 62 P CB 0.772 32.504 31.700 0.053 0.000 0.936 63 E N -0.130 120.109 120.200 0.066 0.000 2.075 63 E HA 0.076 4.273 4.350 -0.255 0.000 0.190 63 E C 0.535 177.179 176.600 0.072 0.000 0.969 63 E CA 0.750 57.183 56.400 0.055 0.000 0.815 63 E CB 0.177 29.900 29.700 0.038 0.000 0.776 63 E HN 0.110 nan 8.360 nan 0.000 0.457 64 V N 2.453 122.417 119.914 0.082 0.000 2.380 64 V HA 0.188 4.155 4.120 -0.255 0.000 0.286 64 V C -0.835 175.336 176.094 0.128 0.000 1.015 64 V CA -0.791 61.565 62.300 0.093 0.000 0.834 64 V CB 1.126 32.980 31.823 0.051 0.000 1.009 64 V HN 0.047 nan 8.190 nan 0.000 0.428 65 F N 5.489 125.457 119.950 0.029 0.000 2.472 65 F HA 0.405 4.778 4.527 -0.256 0.000 0.364 65 F C 0.499 176.334 175.800 0.058 0.000 1.090 65 F CA 0.139 58.164 58.000 0.042 0.000 1.188 65 F CB 0.465 39.496 39.000 0.051 0.000 1.105 65 F HN 0.518 nan 8.300 nan 0.000 0.536 66 N N 6.204 124.542 118.700 -0.604 0.000 2.524 66 N HA 0.009 4.596 4.740 -0.255 0.000 0.261 66 N C 0.447 175.524 175.510 -0.722 0.000 0.998 66 N CA -0.339 52.443 53.050 -0.446 0.000 0.915 66 N CB 0.451 38.811 38.487 -0.212 0.000 1.187 66 N HN 0.793 nan 8.380 nan 0.000 0.507 67 Y N 3.731 123.572 120.300 -0.764 0.000 2.114 67 Y HA -0.119 4.278 4.550 -0.255 0.000 0.282 67 Y C 2.026 177.795 175.900 -0.219 0.000 1.165 67 Y CA 2.643 60.438 58.100 -0.508 0.000 1.148 67 Y CB -0.297 38.106 38.460 -0.095 0.000 0.972 67 Y HN 0.621 nan 8.280 nan 0.000 0.504 68 G N -0.873 107.884 108.800 -0.071 0.000 2.421 68 G HA2 -0.244 3.564 3.960 -0.255 0.000 0.216 68 G HA3 -0.244 3.564 3.960 -0.255 0.000 0.216 68 G C 1.741 176.585 174.900 -0.094 0.000 1.171 68 G CA 1.423 46.494 45.100 -0.048 0.000 0.775 68 G HN 0.364 nan 8.290 nan 0.000 0.543 69 V N 0.780 120.631 119.914 -0.105 0.000 2.295 69 V HA -0.130 3.837 4.120 -0.255 0.000 0.246 69 V C 2.830 178.863 176.094 -0.102 0.000 1.049 69 V CA 1.997 64.262 62.300 -0.057 0.000 1.024 69 V CB -0.342 31.438 31.823 -0.070 0.000 0.648 69 V HN 0.324 nan 8.190 nan 0.000 0.447 70 E N 0.658 120.722 120.200 -0.226 0.000 2.110 70 E HA -0.198 3.999 4.350 -0.255 0.000 0.193 70 E C 2.391 178.892 176.600 -0.165 0.000 0.988 70 E CA 2.068 58.354 56.400 -0.191 0.000 0.804 70 E CB -0.591 28.970 29.700 -0.231 0.000 0.745 70 E HN 0.827 nan 8.360 nan 0.000 0.458 71 T N -2.147 112.239 114.554 -0.280 0.000 2.985 71 T HA -0.116 4.081 4.350 -0.255 0.000 0.266 71 T C 1.896 176.584 174.700 -0.020 0.000 1.076 71 T CA 1.258 63.226 62.100 -0.220 0.000 1.135 71 T CB -0.389 68.215 68.868 -0.441 0.000 0.890 71 T HN 0.337 nan 8.240 nan 0.000 0.480 72 H N 1.009 120.004 119.070 -0.126 0.000 2.326 72 H HA -0.048 4.355 4.556 -0.255 0.000 0.301 72 H C 2.195 177.521 175.328 -0.003 0.000 1.081 72 H CA 1.243 57.251 56.048 -0.068 0.000 1.334 72 H CB 0.162 29.873 29.762 -0.086 0.000 1.385 72 H HN 0.255 nan 8.280 nan 0.000 0.504 73 E N 0.671 120.826 120.200 -0.075 0.000 2.077 73 E HA -0.121 4.076 4.350 -0.255 0.000 0.193 73 E C 2.357 178.917 176.600 -0.067 0.000 0.989 73 E CA 0.865 57.181 56.400 -0.140 0.000 0.800 73 E CB -0.376 29.259 29.700 -0.109 0.000 0.746 73 E HN 0.575 nan 8.360 nan 0.000 0.452 74 A N 0.623 123.425 122.820 -0.029 0.000 1.933 74 A HA -0.204 3.963 4.320 -0.255 0.000 0.218 74 A C 2.128 179.707 177.584 -0.008 0.000 1.175 74 A CA 1.367 53.390 52.037 -0.022 0.000 0.628 74 A CB -0.775 18.214 19.000 -0.018 0.000 0.814 74 A HN 0.331 nan 8.150 nan 0.000 0.444 75 Y N 0.880 121.150 120.300 -0.050 0.000 2.145 75 Y HA -0.194 4.203 4.550 -0.255 0.000 0.286 75 Y C 2.196 178.081 175.900 -0.024 0.000 1.145 75 Y CA 2.278 60.363 58.100 -0.025 0.000 1.148 75 Y CB -0.201 38.273 38.460 0.023 0.000 0.981 75 Y HN 0.258 nan 8.280 nan 0.000 0.507 76 K N -0.493 119.889 120.400 -0.030 0.000 2.148 76 K HA -0.142 4.025 4.320 -0.255 0.000 0.204 76 K C 1.507 178.014 176.600 -0.154 0.000 1.050 76 K CA 1.287 57.509 56.287 -0.109 0.000 0.942 76 K CB -0.079 32.373 32.500 -0.079 0.000 0.724 76 K HN 0.426 nan 8.250 nan 0.000 0.446 77 Q N 0.471 120.193 119.800 -0.129 0.000 2.320 77 Q HA 0.098 4.285 4.340 -0.255 0.000 0.201 77 Q C -0.451 175.478 176.000 -0.119 0.000 0.910 77 Q CA 0.044 55.783 55.803 -0.108 0.000 0.946 77 Q CB 0.563 29.255 28.738 -0.077 0.000 1.062 77 Q HN 0.218 nan 8.270 nan 0.000 0.503 78 R N -0.047 120.347 120.500 -0.177 0.000 3.416 78 R HA -0.128 4.059 4.340 -0.255 0.000 0.263 78 R C -0.011 176.229 176.300 -0.100 0.000 1.053 78 R CA 0.673 56.673 56.100 -0.167 0.000 0.705 78 R CB -2.607 27.608 30.300 -0.141 0.000 1.124 78 R HN 0.033 nan 8.270 nan 0.000 0.444 79 S N -0.120 115.531 115.700 -0.080 0.000 2.754 79 S HA 0.253 4.570 4.470 -0.255 0.000 0.247 79 S C 0.411 174.992 174.600 -0.031 0.000 1.031 79 S CA -0.479 57.692 58.200 -0.048 0.000 1.014 79 S CB 0.479 63.656 63.200 -0.039 0.000 0.918 79 S HN 0.204 nan 8.310 nan 0.000 0.519 80 L N 1.919 123.122 121.223 -0.033 0.000 2.439 80 L HA 0.549 4.736 4.340 -0.255 0.000 0.261 80 L C 0.812 177.672 176.870 -0.017 0.000 1.153 80 L CA -0.785 54.047 54.840 -0.014 0.000 0.808 80 L CB 0.466 42.526 42.059 0.001 0.000 1.126 80 L HN 0.222 nan 8.230 nan 0.000 0.460 81 A N 1.014 123.829 122.820 -0.009 0.000 2.520 81 A HA 0.105 4.273 4.320 -0.255 0.000 0.235 81 A C 1.277 178.852 177.584 -0.016 0.000 1.065 81 A CA 0.388 52.417 52.037 -0.013 0.000 0.764 81 A CB 0.238 19.228 19.000 -0.016 0.000 1.002 81 A HN 0.924 nan 8.150 nan 0.000 0.502 82 S N 0.898 116.590 115.700 -0.013 0.000 2.419 82 S HA -0.195 4.122 4.470 -0.255 0.000 0.233 82 S C 1.254 175.862 174.600 0.013 0.000 1.016 82 S CA 1.395 59.593 58.200 -0.003 0.000 0.974 82 S CB -0.482 62.718 63.200 0.001 0.000 0.786 82 S HN 0.861 nan 8.310 nan 0.000 0.492 83 D N 2.250 122.656 120.400 0.010 0.000 2.144 83 D HA -0.118 4.369 4.640 -0.255 0.000 0.199 83 D C 1.898 178.256 176.300 0.096 0.000 0.984 83 D CA 1.017 55.049 54.000 0.054 0.000 0.834 83 D CB -0.683 40.101 40.800 -0.027 0.000 0.955 83 D HN 0.548 nan 8.370 nan 0.000 0.465 84 I N 1.213 121.799 120.570 0.026 0.000 2.202 84 I HA -0.222 3.795 4.170 -0.255 0.000 0.242 84 I C 2.643 178.718 176.117 -0.070 0.000 1.091 84 I CA 1.786 63.080 61.300 -0.010 0.000 1.368 84 I CB -0.631 37.352 38.000 -0.029 0.000 1.058 84 I HN 0.165 nan 8.210 nan 0.000 0.410 85 T N -2.269 112.254 114.554 -0.052 0.000 2.867 85 T HA -0.159 4.039 4.350 -0.255 0.000 0.268 85 T C 1.506 176.179 174.700 -0.045 0.000 1.057 85 T CA 1.272 63.328 62.100 -0.073 0.000 1.136 85 T CB -0.406 68.432 68.868 -0.050 0.000 0.874 85 T HN 0.186 nan 8.240 nan 0.000 0.466 86 D N 1.350 121.755 120.400 0.007 0.000 2.117 86 D HA -0.072 4.415 4.640 -0.255 0.000 0.197 86 D C 2.379 178.716 176.300 0.062 0.000 0.987 86 D CA 1.026 55.053 54.000 0.046 0.000 0.829 86 D CB -0.187 40.661 40.800 0.082 0.000 0.961 86 D HN 0.409 nan 8.370 nan 0.000 0.460 87 E N 0.718 120.956 120.200 0.064 0.000 2.106 87 E HA -0.126 4.071 4.350 -0.255 0.000 0.192 87 E C 2.153 178.752 176.600 -0.002 0.000 0.984 87 E CA 0.592 57.048 56.400 0.093 0.000 0.806 87 E CB -0.278 29.437 29.700 0.025 0.000 0.750 87 E HN 0.501 nan 8.360 nan 0.000 0.458 88 Q N 0.525 120.199 119.800 -0.210 0.000 2.124 88 Q HA -0.129 4.058 4.340 -0.255 0.000 0.202 88 Q C 2.208 178.173 176.000 -0.057 0.000 0.977 88 Q CA 1.231 56.759 55.803 -0.459 0.000 0.850 88 Q CB -0.123 28.027 28.738 -0.979 0.000 0.901 88 Q HN 0.129 nan 8.270 nan 0.000 0.429 89 K N 1.383 121.785 120.400 0.004 0.000 2.057 89 K HA -0.168 3.999 4.320 -0.255 0.000 0.207 89 K C 1.750 178.430 176.600 0.134 0.000 1.049 89 K CA 1.241 57.580 56.287 0.086 0.000 0.931 89 K CB 0.144 32.679 32.500 0.059 0.000 0.714 89 K HN 0.022 nan 8.250 nan 0.000 0.440 90 K N 0.145 120.628 120.400 0.138 0.000 2.097 90 K HA -0.093 4.074 4.320 -0.255 0.000 0.206 90 K C 1.998 178.731 176.600 0.222 0.000 1.049 90 K CA 1.317 57.702 56.287 0.164 0.000 0.933 90 K CB 0.006 32.608 32.500 0.170 0.000 0.717 90 K HN -0.018 nan 8.250 nan 0.000 0.442 91 V N 1.324 121.421 119.914 0.306 0.000 2.379 91 V HA -0.207 3.760 4.120 -0.255 0.000 0.245 91 V C 2.411 178.718 176.094 0.355 0.000 1.044 91 V CA 1.557 64.104 62.300 0.411 0.000 1.036 91 V CB -0.456 31.728 31.823 0.601 0.000 0.664 91 V HN 0.301 nan 8.190 nan 0.000 0.453 92 R N 0.289 121.016 120.500 0.378 0.000 2.091 92 R HA -0.214 3.973 4.340 -0.255 0.000 0.238 92 R C 2.170 178.572 176.300 0.170 0.000 1.136 92 R CA 2.130 58.395 56.100 0.276 0.000 0.959 92 R CB -0.169 30.315 30.300 0.308 0.000 0.856 92 R HN 0.627 nan 8.270 nan 0.000 0.437 93 E N -0.099 120.196 120.200 0.159 0.000 2.285 93 E HA 0.036 4.234 4.350 -0.255 0.000 0.194 93 E C 0.199 176.868 176.600 0.115 0.000 0.997 93 E CA 0.252 56.720 56.400 0.114 0.000 0.845 93 E CB 0.202 29.959 29.700 0.095 0.000 0.782 93 E HN 0.356 nan 8.360 nan 0.000 0.491 94 A N 1.486 124.398 122.820 0.152 0.000 2.407 94 A HA 0.015 4.182 4.320 -0.255 0.000 0.248 94 A C 0.427 178.118 177.584 0.177 0.000 1.082 94 A CA -0.183 51.951 52.037 0.162 0.000 0.785 94 A CB 0.399 19.511 19.000 0.186 0.000 1.020 94 A HN 0.003 nan 8.150 nan 0.000 0.489 95 D N -0.138 120.378 120.400 0.193 0.000 2.355 95 D HA 0.137 4.624 4.640 -0.255 0.000 0.206 95 D C -0.254 176.237 176.300 0.318 0.000 1.010 95 D CA 0.743 54.880 54.000 0.229 0.000 0.875 95 D CB 0.435 41.349 40.800 0.190 0.000 0.966 95 D HN 0.346 nan 8.370 nan 0.000 0.512 96 L N 0.724 122.128 121.223 0.301 0.000 2.455 96 L HA 0.379 4.566 4.340 -0.255 0.000 0.264 96 L C -1.631 175.294 176.870 0.091 0.000 0.968 96 L CA -0.734 54.221 54.840 0.192 0.000 0.827 96 L CB 2.460 44.573 42.059 0.090 0.000 1.317 96 L HN -0.358 nan 8.230 nan 0.000 0.407 97 V N 6.263 126.174 119.914 -0.005 0.000 2.407 97 V HA 0.516 4.483 4.120 -0.255 0.000 0.291 97 V C -0.051 175.831 176.094 -0.353 0.000 1.018 97 V CA -0.357 61.817 62.300 -0.211 0.000 0.842 97 V CB 1.472 33.151 31.823 -0.239 0.000 0.996 97 V HN 0.628 nan 8.190 nan 0.000 0.426 98 I N 5.030 125.384 120.570 -0.361 0.000 2.377 98 I HA 0.473 4.490 4.170 -0.255 0.000 0.293 98 I C -0.910 174.946 176.117 -0.435 0.000 0.987 98 I CA -0.251 60.915 61.300 -0.224 0.000 1.185 98 I CB 1.449 39.436 38.000 -0.022 0.000 1.341 98 I HN 0.418 nan 8.210 nan 0.000 0.455 99 F N 4.479 124.415 119.950 -0.023 0.000 2.411 99 F HA 0.395 4.765 4.527 -0.262 0.000 0.352 99 F C 0.220 176.105 175.800 0.141 0.000 1.123 99 F CA -0.648 57.368 58.000 0.027 0.000 1.044 99 F CB 1.397 40.432 39.000 0.058 0.000 1.135 99 F HN 0.349 nan 8.300 nan 0.000 0.461 100 Q N 5.773 125.734 119.800 0.268 0.000 2.368 100 Q HA 0.615 4.802 4.340 -0.255 0.000 0.263 100 Q C -1.541 174.602 176.000 0.239 0.000 1.009 100 Q CA -0.534 55.354 55.803 0.141 0.000 0.818 100 Q CB 0.806 29.649 28.738 0.174 0.000 1.239 100 Q HN 0.516 nan 8.270 nan 0.000 0.464 101 F N 1.668 121.586 119.950 -0.052 0.000 2.719 101 F HA 0.825 5.203 4.527 -0.247 0.000 0.309 101 F C -2.966 172.779 175.800 -0.091 0.000 1.138 101 F CA -2.296 55.647 58.000 -0.095 0.000 0.943 101 F CB 1.171 40.079 39.000 -0.154 0.000 1.304 101 F HN 0.260 nan 8.300 nan 0.000 0.445 102 P HA 0.275 nan 4.420 nan 0.000 0.286 102 P C -1.005 176.343 177.300 0.081 0.000 1.261 102 P CA -0.265 62.843 63.100 0.014 0.000 0.821 102 P CB 2.214 34.006 31.700 0.154 0.000 1.013 103 L N 4.183 125.400 121.223 -0.011 0.000 2.418 103 L HA 0.179 4.367 4.340 -0.255 0.000 0.274 103 L C -0.815 176.113 176.870 0.096 0.000 1.135 103 L CA 0.253 55.089 54.840 -0.008 0.000 0.870 103 L CB -0.867 41.011 42.059 -0.302 0.000 1.154 103 L HN 0.222 nan 8.230 nan 0.000 0.462 104 Y N 4.862 125.084 120.300 -0.130 0.000 2.328 104 Y HA 0.251 4.646 4.550 -0.258 0.000 0.333 104 Y C -0.570 175.272 175.900 -0.096 0.000 0.958 104 Y CA -1.516 56.456 58.100 -0.213 0.000 1.167 104 Y CB 0.618 39.039 38.460 -0.066 0.000 1.151 104 Y HN 0.682 nan 8.280 nan 0.000 0.470 105 W N 4.850 126.133 121.300 -0.027 0.000 5.963 105 W HA -0.295 4.218 4.660 -0.245 0.000 0.400 105 W C 0.096 176.735 176.519 0.201 0.000 1.530 105 W CA 0.157 57.540 57.345 0.062 0.000 1.004 105 W CB -2.199 27.336 29.460 0.125 0.000 2.706 105 W HN 0.663 nan 8.180 nan 0.000 1.495 106 F N -1.479 118.556 119.950 0.141 0.000 3.100 106 F HA -0.369 4.009 4.527 -0.247 0.000 0.284 106 F C 1.078 176.870 175.800 -0.013 0.000 0.875 106 F CA 1.557 59.512 58.000 -0.075 0.000 1.039 106 F CB -1.928 37.146 39.000 0.124 0.000 1.111 106 F HN 0.139 nan 8.300 nan 0.000 0.575 107 S N -1.391 114.402 115.700 0.155 0.000 2.973 107 S HA 0.841 5.158 4.470 -0.255 0.000 0.317 107 S C -0.376 174.260 174.600 0.061 0.000 1.196 107 S CA -0.218 58.075 58.200 0.155 0.000 0.894 107 S CB 1.035 64.343 63.200 0.180 0.000 1.292 107 S HN 0.594 nan 8.310 nan 0.000 0.614 108 V N 0.756 120.587 119.914 -0.138 0.000 2.743 108 V HA 0.670 4.637 4.120 -0.255 0.000 0.301 108 V C -2.718 173.243 176.094 -0.221 0.000 1.057 108 V CA -2.089 59.952 62.300 -0.432 0.000 1.006 108 V CB 0.037 31.418 31.823 -0.737 0.000 1.024 108 V HN 0.668 nan 8.190 nan 0.000 0.473 109 P HA 0.180 nan 4.420 nan 0.000 0.268 109 P C 0.769 178.000 177.300 -0.115 0.000 1.208 109 P CA 0.584 63.490 63.100 -0.322 0.000 0.777 109 P CB 0.701 32.020 31.700 -0.635 0.000 0.875 110 A N 3.205 126.052 122.820 0.045 0.000 1.948 110 A HA -0.219 3.948 4.320 -0.255 0.000 0.220 110 A C 2.031 179.613 177.584 -0.003 0.000 1.177 110 A CA 1.601 53.664 52.037 0.043 0.000 0.636 110 A CB -1.532 17.529 19.000 0.102 0.000 0.815 110 A HN 0.670 nan 8.150 nan 0.000 0.449 111 I N -1.177 119.351 120.570 -0.070 0.000 2.286 111 I HA -0.206 3.812 4.170 -0.255 0.000 0.248 111 I C 2.183 178.265 176.117 -0.058 0.000 1.115 111 I CA 1.397 62.641 61.300 -0.094 0.000 1.392 111 I CB 0.022 37.777 38.000 -0.407 0.000 1.065 111 I HN 0.388 nan 8.210 nan 0.000 0.418 112 L N 0.884 122.001 121.223 -0.177 0.000 2.131 112 L HA -0.118 4.069 4.340 -0.255 0.000 0.206 112 L C 2.254 179.091 176.870 -0.056 0.000 1.087 112 L CA 1.718 56.449 54.840 -0.181 0.000 0.767 112 L CB -0.827 41.016 42.059 -0.360 0.000 0.917 112 L HN 0.045 nan 8.230 nan 0.000 0.441 113 K N 0.149 120.505 120.400 -0.073 0.000 2.103 113 K HA -0.052 4.115 4.320 -0.255 0.000 0.207 113 K C 1.996 178.644 176.600 0.081 0.000 1.048 113 K CA 1.633 57.908 56.287 -0.019 0.000 0.930 113 K CB -1.064 31.426 32.500 -0.017 0.000 0.716 113 K HN 0.390 nan 8.250 nan 0.000 0.444 114 G N -0.606 108.271 108.800 0.129 0.000 2.408 114 G HA2 -0.266 3.541 3.960 -0.255 0.000 0.217 114 G HA3 -0.266 3.541 3.960 -0.255 0.000 0.217 114 G C 1.516 176.646 174.900 0.382 0.000 1.150 114 G CA 0.694 45.921 45.100 0.212 0.000 0.776 114 G HN 0.544 nan 8.290 nan 0.000 0.542 115 W N 1.028 122.433 121.300 0.174 0.000 2.355 115 W HA -0.066 4.451 4.660 -0.238 0.000 0.309 115 W C 2.684 179.262 176.519 0.098 0.000 1.206 115 W CA 1.712 59.089 57.345 0.054 0.000 1.284 115 W CB -0.023 29.231 29.460 -0.344 0.000 1.145 115 W HN 0.172 nan 8.180 nan 0.000 0.502 116 M N 0.206 120.070 119.600 0.440 0.000 2.086 116 M HA -0.216 4.111 4.480 -0.255 0.000 0.261 116 M C 1.606 177.979 176.300 0.122 0.000 1.067 116 M CA 1.962 57.432 55.300 0.283 0.000 1.116 116 M CB -0.715 31.986 32.600 0.168 0.000 1.348 116 M HN -0.149 nan 8.290 nan 0.000 0.407 117 D N 0.121 120.587 120.400 0.110 0.000 2.144 117 D HA -0.116 4.371 4.640 -0.255 0.000 0.199 117 D C 2.065 178.452 176.300 0.144 0.000 0.984 117 D CA 1.281 55.335 54.000 0.089 0.000 0.834 117 D CB -0.186 40.633 40.800 0.031 0.000 0.955 117 D HN 0.385 nan 8.370 nan 0.000 0.465 118 R N -0.201 120.378 120.500 0.130 0.000 2.128 118 R HA 0.117 4.305 4.340 -0.255 0.000 0.211 118 R C 2.271 178.584 176.300 0.021 0.000 1.067 118 R CA 0.186 56.381 56.100 0.159 0.000 1.010 118 R CB 0.171 30.569 30.300 0.163 0.000 0.922 118 R HN 0.037 nan 8.270 nan 0.000 0.457 119 V N 1.508 121.316 119.914 -0.176 0.000 2.535 119 V HA -0.038 3.929 4.120 -0.255 0.000 0.246 119 V C 1.291 177.277 176.094 -0.180 0.000 1.045 119 V CA 1.041 63.104 62.300 -0.394 0.000 1.058 119 V CB -0.132 31.022 31.823 -1.116 0.000 0.689 119 V HN 0.208 nan 8.190 nan 0.000 0.461 120 L N 2.468 123.679 121.223 -0.021 0.000 2.480 120 L HA 0.199 4.386 4.340 -0.255 0.000 0.243 120 L C 0.497 177.519 176.870 0.254 0.000 1.315 120 L CA -0.514 54.458 54.840 0.219 0.000 1.231 120 L CB -0.578 41.635 42.059 0.257 0.000 1.444 120 L HN 0.490 nan 8.230 nan 0.000 0.409 121 C N -0.741 118.635 119.300 0.127 0.000 2.422 121 C HA 0.370 4.678 4.460 -0.255 0.000 0.364 121 C C 0.609 175.377 174.990 -0.370 0.000 1.251 121 C CA -0.966 58.054 59.018 0.004 0.000 2.441 121 C CB 1.010 28.723 27.740 -0.045 0.000 2.393 121 C HN 0.719 nan 8.230 nan 0.000 0.606 122 Q N 0.737 120.163 119.800 -0.624 0.000 2.330 122 Q HA 0.422 4.609 4.340 -0.255 0.000 0.279 122 Q C 1.303 176.863 176.000 -0.734 0.000 1.024 122 Q CA 1.465 56.506 55.803 -1.269 0.000 0.900 122 Q CB 0.350 28.477 28.738 -1.019 0.000 1.221 122 Q HN 1.592 nan 8.270 nan 0.000 0.396 123 G N 3.220 111.596 108.800 -0.707 0.000 2.308 123 G HA2 -0.334 3.473 3.960 -0.255 0.000 0.221 123 G HA3 -0.334 3.473 3.960 -0.255 0.000 0.221 123 G C 0.207 174.734 174.900 -0.621 0.000 1.032 123 G CA 0.300 45.193 45.100 -0.345 0.000 0.623 123 G HN 0.669 nan 8.290 nan 0.000 0.506 124 F N 1.845 121.196 119.950 -0.999 0.000 2.298 124 F HA 0.654 5.027 4.527 -0.256 0.000 0.282 124 F C 2.419 177.987 175.800 -0.387 0.000 1.045 124 F CA 2.078 59.571 58.000 -0.845 0.000 1.280 124 F CB -0.195 38.303 39.000 -0.837 0.000 1.114 124 F HN 0.340 nan 8.300 nan 0.000 0.546 125 A N -0.773 121.750 122.820 -0.495 0.000 2.140 125 A HA 0.343 4.510 4.320 -0.255 0.000 0.209 125 A C -0.260 177.280 177.584 -0.073 0.000 1.181 125 A CA 0.606 52.455 52.037 -0.314 0.000 0.824 125 A CB -0.577 18.483 19.000 0.099 0.000 0.879 125 A HN 0.476 nan 8.150 nan 0.000 0.480 126 F N -3.720 116.131 119.950 -0.166 0.000 2.713 126 F HA 0.810 5.184 4.527 -0.256 0.000 0.311 126 F C -1.480 174.252 175.800 -0.114 0.000 1.141 126 F CA -1.335 56.596 58.000 -0.115 0.000 0.939 126 F CB 0.701 39.713 39.000 0.020 0.000 1.325 126 F HN -0.101 nan 8.300 nan 0.000 0.453 127 D N 0.048 120.448 120.400 0.000 0.000 2.865 127 D HA 0.468 4.956 4.640 -0.255 0.000 0.343 127 D C -1.568 174.821 176.300 0.149 0.000 1.372 127 D CA -0.418 53.542 54.000 -0.067 0.000 0.862 127 D CB 2.410 43.137 40.800 -0.122 0.000 1.425 127 D HN 0.671 nan 8.370 nan 0.000 0.501 128 I N 2.317 122.951 120.570 0.106 0.000 2.304 128 I HA 0.300 4.317 4.170 -0.255 0.000 0.291 128 I C -1.396 174.776 176.117 0.091 0.000 1.018 128 I CA -1.198 60.200 61.300 0.163 0.000 1.260 128 I CB 1.464 39.538 38.000 0.123 0.000 1.390 128 I HN 0.150 nan 8.210 nan 0.000 0.475 129 P HA 0.183 nan 4.420 nan 0.000 0.266 129 P C 0.507 177.735 177.300 -0.120 0.000 1.561 129 P CA -0.044 63.086 63.100 0.049 0.000 1.089 129 P CB 0.554 32.225 31.700 -0.049 0.000 1.534 130 G N 1.516 110.301 108.800 -0.024 0.000 2.821 130 G HA2 0.381 4.189 3.960 -0.255 0.000 0.289 130 G HA3 0.381 4.189 3.960 -0.255 0.000 0.289 130 G C -0.483 174.372 174.900 -0.074 0.000 0.771 130 G CA -0.214 44.824 45.100 -0.103 0.000 1.908 130 G HN 0.327 nan 8.290 nan 0.000 0.539 131 F N 0.552 120.318 119.950 -0.307 0.000 2.645 131 F HA 0.731 5.104 4.527 -0.256 0.000 0.310 131 F C 0.116 175.612 175.800 -0.505 0.000 1.102 131 F CA -2.220 55.377 58.000 -0.672 0.000 0.952 131 F CB 0.828 39.109 39.000 -1.198 0.000 1.326 131 F HN 0.269 nan 8.300 nan 0.000 0.456 132 Y N -0.243 119.851 120.300 -0.343 0.000 2.865 132 Y HA -0.373 4.023 4.550 -0.256 0.000 0.468 132 Y C 1.882 177.753 175.900 -0.049 0.000 1.176 132 Y CA 1.588 59.522 58.100 -0.275 0.000 2.599 132 Y CB -1.807 36.459 38.460 -0.324 0.000 1.207 132 Y HN 0.757 nan 8.280 nan 0.000 0.627 133 D N -0.135 120.388 120.400 0.206 0.000 2.221 133 D HA -0.067 4.420 4.640 -0.255 0.000 0.204 133 D C 1.732 178.021 176.300 -0.018 0.000 0.982 133 D CA 1.812 55.896 54.000 0.140 0.000 0.857 133 D CB -0.468 40.394 40.800 0.103 0.000 0.934 133 D HN 0.409 nan 8.370 nan 0.000 0.475 134 S N -0.874 114.745 115.700 -0.136 0.000 2.568 134 S HA 0.325 4.642 4.470 -0.255 0.000 0.232 134 S C 1.101 175.595 174.600 -0.177 0.000 0.975 134 S CA -0.345 57.755 58.200 -0.167 0.000 0.949 134 S CB 0.338 63.401 63.200 -0.229 0.000 0.829 134 S HN 0.131 nan 8.310 nan 0.000 0.479 135 G N 1.421 110.122 108.800 -0.164 0.000 2.562 135 G HA2 0.259 4.066 3.960 -0.255 0.000 0.233 135 G HA3 0.259 4.066 3.960 -0.255 0.000 0.233 135 G C 0.702 175.499 174.900 -0.171 0.000 1.266 135 G CA -0.477 44.525 45.100 -0.163 0.000 0.852 135 G HN 0.454 nan 8.290 nan 0.000 0.581 136 L N 0.799 121.910 121.223 -0.188 0.000 2.450 136 L HA 0.006 4.193 4.340 -0.255 0.000 0.224 136 L C 1.801 178.483 176.870 -0.315 0.000 1.149 136 L CA 0.572 55.267 54.840 -0.241 0.000 0.816 136 L CB -0.294 41.594 42.059 -0.285 0.000 0.932 136 L HN 0.426 nan 8.230 nan 0.000 0.449 137 L N 0.511 121.502 121.223 -0.386 0.000 2.848 137 L HA 0.116 4.304 4.340 -0.255 0.000 0.240 137 L C 0.827 177.469 176.870 -0.380 0.000 1.232 137 L CA -0.355 54.186 54.840 -0.500 0.000 1.031 137 L CB -0.388 41.131 42.059 -0.899 0.000 1.338 137 L HN 0.354 nan 8.230 nan 0.000 0.509 138 Q N 0.089 119.752 119.800 -0.228 0.000 2.395 138 Q HA 0.280 4.467 4.340 -0.255 0.000 0.271 138 Q C 0.936 176.883 176.000 -0.087 0.000 1.026 138 Q CA 0.623 56.349 55.803 -0.129 0.000 0.900 138 Q CB 0.698 29.381 28.738 -0.092 0.000 1.266 138 Q HN 0.296 nan 8.270 nan 0.000 0.430 139 G N 1.674 110.456 108.800 -0.030 0.000 2.232 139 G HA2 -0.236 3.571 3.960 -0.255 0.000 0.226 139 G HA3 -0.236 3.571 3.960 -0.255 0.000 0.226 139 G C -0.175 174.759 174.900 0.057 0.000 0.996 139 G CA 0.101 45.205 45.100 0.007 0.000 0.626 139 G HN 0.549 nan 8.290 nan 0.000 0.509 140 K N 0.159 120.597 120.400 0.063 0.000 2.098 140 K HA 0.759 4.926 4.320 -0.255 0.000 0.258 140 K C 0.015 176.817 176.600 0.337 0.000 0.973 140 K CA -0.681 55.727 56.287 0.201 0.000 0.898 140 K CB 1.706 34.331 32.500 0.209 0.000 1.057 140 K HN 0.156 nan 8.250 nan 0.000 0.447 141 L N 1.292 122.712 121.223 0.328 0.000 2.344 141 L HA 0.647 4.834 4.340 -0.255 0.000 0.272 141 L C -0.346 176.635 176.870 0.185 0.000 1.035 141 L CA -0.705 54.274 54.840 0.232 0.000 0.807 141 L CB 1.751 43.880 42.059 0.117 0.000 1.237 141 L HN 0.734 nan 8.230 nan 0.000 0.442 142 A N 3.263 126.097 122.820 0.023 0.000 2.498 142 A HA 0.870 5.037 4.320 -0.255 0.000 0.298 142 A C -1.560 175.994 177.584 -0.051 0.000 1.075 142 A CA -0.477 51.453 52.037 -0.179 0.000 0.714 142 A CB 2.011 20.616 19.000 -0.659 0.000 1.299 142 A HN 0.666 nan 8.150 nan 0.000 0.407 143 L N 1.839 123.075 121.223 0.021 0.000 2.526 143 L HA 0.583 4.770 4.340 -0.255 0.000 0.263 143 L C -1.899 175.065 176.870 0.158 0.000 0.943 143 L CA -0.683 54.194 54.840 0.063 0.000 0.859 143 L CB 1.607 43.698 42.059 0.053 0.000 1.313 143 L HN 0.713 nan 8.230 nan 0.000 0.406 144 L N 3.735 125.030 121.223 0.121 0.000 2.264 144 L HA 0.419 4.606 4.340 -0.255 0.000 0.289 144 L C 0.123 176.932 176.870 -0.102 0.000 1.044 144 L CA -0.192 54.735 54.840 0.145 0.000 0.807 144 L CB 1.603 43.775 42.059 0.189 0.000 1.192 144 L HN 0.571 nan 8.230 nan 0.000 0.425 145 S N 3.618 119.171 115.700 -0.245 0.000 2.532 145 S HA 0.584 4.901 4.470 -0.255 0.000 0.318 145 S C -0.511 173.677 174.600 -0.686 0.000 1.083 145 S CA -0.540 57.329 58.200 -0.552 0.000 1.131 145 S CB 0.497 63.250 63.200 -0.746 0.000 0.973 145 S HN 0.300 nan 8.310 nan 0.000 0.468 146 V N 4.388 123.885 119.914 -0.695 0.000 2.667 146 V HA 0.691 4.658 4.120 -0.255 0.000 0.308 146 V C 0.433 176.210 176.094 -0.528 0.000 1.048 146 V CA -0.839 60.960 62.300 -0.835 0.000 0.928 146 V CB 2.026 33.436 31.823 -0.689 0.000 1.004 146 V HN 0.890 nan 8.190 nan 0.000 0.444 147 T N -0.241 114.069 114.554 -0.406 0.000 2.885 147 T HA 0.803 5.000 4.350 -0.255 0.000 0.285 147 T C -0.250 174.327 174.700 -0.206 0.000 1.019 147 T CA -0.444 61.531 62.100 -0.208 0.000 1.010 147 T CB 1.821 70.689 68.868 0.000 0.000 1.022 147 T HN 0.936 nan 8.240 nan 0.000 0.466 148 T N -1.460 112.994 114.554 -0.166 0.000 2.907 148 T HA 0.703 4.900 4.350 -0.255 0.000 0.290 148 T C 1.138 175.833 174.700 -0.008 0.000 1.066 148 T CA -0.336 61.703 62.100 -0.103 0.000 1.012 148 T CB 1.519 70.356 68.868 -0.051 0.000 1.184 148 T HN 0.783 nan 8.240 nan 0.000 0.522 149 G N -0.328 108.473 108.800 0.002 0.000 2.608 149 G HA2 0.453 4.260 3.960 -0.255 0.000 0.210 149 G HA3 0.453 4.260 3.960 -0.255 0.000 0.210 149 G C 0.723 175.673 174.900 0.083 0.000 1.139 149 G CA -0.002 45.098 45.100 -0.000 0.000 0.812 149 G HN 1.091 nan 8.290 nan 0.000 0.529 150 G N 0.722 109.650 108.800 0.214 0.000 2.415 150 G HA2 0.436 4.243 3.960 -0.255 0.000 0.269 150 G HA3 0.436 4.243 3.960 -0.255 0.000 0.269 150 G C 0.456 175.593 174.900 0.396 0.000 1.209 150 G CA 0.377 45.637 45.100 0.267 0.000 0.835 150 G HN 0.364 nan 8.290 nan 0.000 0.534 151 T N -0.805 113.862 114.554 0.189 0.000 2.802 151 T HA 0.383 4.580 4.350 -0.255 0.000 0.305 151 T C 1.801 176.479 174.700 -0.037 0.000 1.053 151 T CA 0.299 62.461 62.100 0.103 0.000 1.058 151 T CB 1.342 70.207 68.868 -0.004 0.000 0.988 151 T HN 0.870 nan 8.240 nan 0.000 0.539 152 A N 0.566 123.095 122.820 -0.485 0.000 1.978 152 A HA -0.091 4.076 4.320 -0.255 0.000 0.220 152 A C 2.277 179.625 177.584 -0.393 0.000 1.170 152 A CA 1.974 53.372 52.037 -1.065 0.000 0.636 152 A CB -1.130 17.243 19.000 -1.044 0.000 0.810 152 A HN 0.988 nan 8.150 nan 0.000 0.448 153 E N -0.042 120.026 120.200 -0.220 0.000 2.077 153 E HA -0.156 4.042 4.350 -0.255 0.000 0.193 153 E C 1.951 178.495 176.600 -0.094 0.000 0.989 153 E CA 1.717 58.041 56.400 -0.127 0.000 0.800 153 E CB -0.386 29.260 29.700 -0.091 0.000 0.746 153 E HN 0.649 nan 8.360 nan 0.000 0.452 154 M N -0.862 118.678 119.600 -0.100 0.000 2.279 154 M HA -0.149 4.178 4.480 -0.255 0.000 0.264 154 M C 0.540 176.710 176.300 -0.217 0.000 1.062 154 M CA 1.045 56.251 55.300 -0.156 0.000 1.099 154 M CB -0.059 32.420 32.600 -0.200 0.000 1.394 154 M HN 0.084 nan 8.290 nan 0.000 0.426 155 Y N 0.866 121.195 120.300 0.047 0.000 2.882 155 Y HA 0.138 4.536 4.550 -0.252 0.000 0.361 155 Y C 0.933 176.828 175.900 -0.009 0.000 1.058 155 Y CA -0.526 57.643 58.100 0.116 0.000 1.575 155 Y CB -0.744 37.895 38.460 0.298 0.000 1.383 155 Y HN 0.076 nan 8.280 nan 0.000 0.515 156 T N -3.902 110.673 114.554 0.035 0.000 2.945 156 T HA 0.261 4.459 4.350 -0.255 0.000 0.286 156 T C 1.300 175.985 174.700 -0.024 0.000 1.025 156 T CA -1.037 61.048 62.100 -0.024 0.000 1.039 156 T CB 1.828 70.669 68.868 -0.045 0.000 1.068 156 T HN -0.066 nan 8.240 nan 0.000 0.497 157 K N 1.140 121.504 120.400 -0.060 0.000 2.097 157 K HA -0.152 4.015 4.320 -0.255 0.000 0.214 157 K C 1.989 178.623 176.600 0.055 0.000 1.052 157 K CA 2.329 58.604 56.287 -0.020 0.000 0.932 157 K CB -1.067 31.421 32.500 -0.021 0.000 0.716 157 K HN 0.939 nan 8.250 nan 0.000 0.455 158 T N -1.951 112.615 114.554 0.021 0.000 3.223 158 T HA 0.307 4.505 4.350 -0.255 0.000 0.259 158 T C 0.697 175.402 174.700 0.007 0.000 1.015 158 T CA -0.264 61.849 62.100 0.022 0.000 0.908 158 T CB 0.405 69.277 68.868 0.007 0.000 1.054 158 T HN 0.122 nan 8.240 nan 0.000 0.567 159 G N 0.906 109.709 108.800 0.004 0.000 2.528 159 G HA2 0.432 4.239 3.960 -0.255 0.000 0.289 159 G HA3 0.432 4.239 3.960 -0.255 0.000 0.289 159 G C 1.197 176.086 174.900 -0.018 0.000 1.192 159 G CA -0.260 44.828 45.100 -0.020 0.000 0.921 159 G HN 0.389 nan 8.290 nan 0.000 0.512 160 V N -1.167 118.724 119.914 -0.039 0.000 2.490 160 V HA -0.155 3.812 4.120 -0.255 0.000 0.250 160 V C 1.845 177.914 176.094 -0.042 0.000 1.061 160 V CA 1.904 64.186 62.300 -0.030 0.000 1.064 160 V CB -0.505 31.303 31.823 -0.024 0.000 0.670 160 V HN 0.512 nan 8.190 nan 0.000 0.461 161 N N 1.017 119.656 118.700 -0.101 0.000 2.424 161 N HA 0.310 4.897 4.740 -0.255 0.000 0.178 161 N C 1.106 176.638 175.510 0.036 0.000 1.060 161 N CA 1.136 54.107 53.050 -0.131 0.000 0.901 161 N CB 0.655 38.882 38.487 -0.434 0.000 0.979 161 N HN 0.875 nan 8.380 nan 0.000 0.451 162 G N 0.987 109.845 108.800 0.096 0.000 2.757 162 G HA2 -0.235 3.572 3.960 -0.255 0.000 0.638 162 G HA3 -0.235 3.572 3.960 -0.255 0.000 0.638 162 G C -1.012 174.005 174.900 0.194 0.000 1.344 162 G CA -0.509 44.742 45.100 0.252 0.000 0.855 162 G HN 0.304 nan 8.290 nan 0.000 0.537 163 D N -0.551 119.754 120.400 -0.158 0.000 2.414 163 D HA 0.464 4.951 4.640 -0.255 0.000 0.242 163 D C 2.037 178.232 176.300 -0.175 0.000 1.129 163 D CA 0.968 54.755 54.000 -0.356 0.000 0.885 163 D CB 0.827 41.098 40.800 -0.882 0.000 1.198 163 D HN 0.871 nan 8.370 nan 0.000 0.437 164 S N 3.304 118.955 115.700 -0.083 0.000 2.399 164 S HA -0.214 4.104 4.470 -0.255 0.000 0.231 164 S C 1.727 175.893 174.600 -0.723 0.000 1.022 164 S CA 0.615 58.553 58.200 -0.436 0.000 0.983 164 S CB -0.193 62.839 63.200 -0.281 0.000 0.803 164 S HN 0.530 nan 8.310 nan 0.000 0.480 165 R N -0.291 119.968 120.500 -0.402 0.000 2.200 165 R HA -0.053 4.135 4.340 -0.255 0.000 0.234 165 R C 1.835 178.224 176.300 0.147 0.000 1.127 165 R CA 1.357 57.351 56.100 -0.176 0.000 0.989 165 R CB -0.486 29.574 30.300 -0.400 0.000 0.869 165 R HN 0.464 nan 8.270 nan 0.000 0.459 166 Y N 0.484 120.836 120.300 0.087 0.000 2.114 166 Y HA -0.222 4.175 4.550 -0.255 0.000 0.284 166 Y C 2.122 178.254 175.900 0.386 0.000 1.143 166 Y CA 0.831 59.128 58.100 0.328 0.000 1.135 166 Y CB -1.041 37.584 38.460 0.275 0.000 0.980 166 Y HN 0.102 nan 8.280 nan 0.000 0.499 167 F N -1.377 118.897 119.950 0.540 0.000 2.558 167 F HA 0.078 4.452 4.527 -0.256 0.000 0.298 167 F C 1.590 177.654 175.800 0.440 0.000 1.119 167 F CA 0.518 58.799 58.000 0.468 0.000 1.451 167 F CB -1.486 37.815 39.000 0.501 0.000 1.091 167 F HN -0.077 nan 8.300 nan 0.000 0.563 168 L N -0.356 121.021 121.223 0.258 0.000 2.291 168 L HA -0.149 4.038 4.340 -0.255 0.000 0.214 168 L C 2.580 179.731 176.870 0.468 0.000 1.120 168 L CA 0.773 55.847 54.840 0.390 0.000 0.799 168 L CB -0.804 41.418 42.059 0.272 0.000 0.925 168 L HN 0.523 nan 8.230 nan 0.000 0.446 169 W N 3.014 124.460 121.300 0.244 0.000 2.301 169 W HA -0.222 4.284 4.660 -0.256 0.000 0.325 169 W C -0.772 175.807 176.519 0.100 0.000 1.250 169 W CA 1.958 59.277 57.345 -0.044 0.000 1.261 169 W CB -1.487 28.019 29.460 0.076 0.000 1.157 169 W HN 0.118 nan 8.180 nan 0.000 0.473 170 P HA -0.171 nan 4.420 nan 0.000 0.218 170 P C 1.838 179.121 177.300 -0.028 0.000 1.148 170 P CA 1.985 65.102 63.100 0.028 0.000 0.822 170 P CB -0.352 31.449 31.700 0.168 0.000 0.784 171 L N -1.309 119.954 121.223 0.065 0.000 2.071 171 L HA -0.076 4.112 4.340 -0.255 0.000 0.201 171 L C 2.701 179.569 176.870 -0.004 0.000 1.076 171 L CA 1.283 56.129 54.840 0.009 0.000 0.755 171 L CB -1.012 41.091 42.059 0.074 0.000 0.915 171 L HN -0.091 nan 8.230 nan 0.000 0.445 172 Q N -0.861 118.989 119.800 0.083 0.000 2.016 172 Q HA -0.238 3.949 4.340 -0.255 0.000 0.200 172 Q C 2.120 178.170 176.000 0.083 0.000 0.978 172 Q CA 2.001 57.865 55.803 0.101 0.000 0.833 172 Q CB -0.137 28.738 28.738 0.229 0.000 0.895 172 Q HN 0.503 nan 8.270 nan 0.000 0.427 173 H N -0.557 118.408 119.070 -0.175 0.000 2.306 173 H HA 0.051 4.453 4.556 -0.256 0.000 0.307 173 H C 1.998 177.196 175.328 -0.216 0.000 1.061 173 H CA 1.588 57.454 56.048 -0.302 0.000 1.359 173 H CB -0.362 28.730 29.762 -1.116 0.000 1.407 173 H HN 0.244 nan 8.280 nan 0.000 0.517 174 G N -1.389 107.182 108.800 -0.382 0.000 2.470 174 G HA2 -0.181 3.626 3.960 -0.255 0.000 0.220 174 G HA3 -0.181 3.626 3.960 -0.255 0.000 0.220 174 G C 1.206 175.946 174.900 -0.267 0.000 1.121 174 G CA 1.416 46.335 45.100 -0.302 0.000 0.766 174 G HN 0.487 nan 8.290 nan 0.000 0.553 175 T N 0.026 114.493 114.554 -0.146 0.000 3.286 175 T HA 0.193 4.391 4.350 -0.255 0.000 0.237 175 T C 2.357 177.115 174.700 0.098 0.000 0.969 175 T CA 0.023 62.076 62.100 -0.078 0.000 1.298 175 T CB -0.207 68.605 68.868 -0.093 0.000 1.053 175 T HN 0.053 nan 8.240 nan 0.000 0.402 176 L N 0.660 121.951 121.223 0.113 0.000 1.976 176 L HA -0.084 4.104 4.340 -0.255 0.000 0.209 176 L C 2.623 179.741 176.870 0.413 0.000 1.071 176 L CA 1.851 56.868 54.840 0.297 0.000 0.746 176 L CB -0.741 41.362 42.059 0.075 0.000 0.890 176 L HN 0.464 nan 8.230 nan 0.000 0.432 177 H N -0.661 118.497 119.070 0.146 0.000 2.387 177 H HA -0.258 4.145 4.556 -0.255 0.000 0.299 177 H C 2.259 177.648 175.328 0.102 0.000 1.090 177 H CA 1.526 57.659 56.048 0.141 0.000 1.332 177 H CB 0.075 29.895 29.762 0.096 0.000 1.386 177 H HN 0.244 nan 8.280 nan 0.000 0.516 178 F N 0.690 120.556 119.950 -0.140 0.000 2.161 178 F HA -0.238 4.136 4.527 -0.255 0.000 0.300 178 F C 2.044 177.697 175.800 -0.245 0.000 1.089 178 F CA 1.349 58.989 58.000 -0.599 0.000 1.282 178 F CB -0.312 38.253 39.000 -0.725 0.000 1.010 178 F HN 0.237 nan 8.300 nan 0.000 0.485 179 C N 0.574 119.965 119.300 0.152 0.000 2.626 179 C HA 0.403 4.710 4.460 -0.255 0.000 0.266 179 C C 1.941 176.871 174.990 -0.100 0.000 1.317 179 C CA 0.711 59.778 59.018 0.082 0.000 1.716 179 C CB -1.107 26.739 27.740 0.177 0.000 1.819 179 C HN 0.887 nan 8.230 nan 0.000 0.578 180 G N -0.166 108.629 108.800 -0.008 0.000 2.195 180 G HA2 -0.220 3.588 3.960 -0.255 0.000 0.224 180 G HA3 -0.220 3.588 3.960 -0.255 0.000 0.224 180 G C 0.031 174.921 174.900 -0.017 0.000 0.990 180 G CA -0.475 44.599 45.100 -0.045 0.000 0.639 180 G HN 0.370 nan 8.290 nan 0.000 0.514 181 F N 1.783 121.775 119.950 0.070 0.000 2.553 181 F HA 0.457 4.834 4.527 -0.249 0.000 0.356 181 F C 1.127 176.918 175.800 -0.015 0.000 1.142 181 F CA 0.133 58.165 58.000 0.054 0.000 1.322 181 F CB 0.657 39.716 39.000 0.099 0.000 1.126 181 F HN -0.211 nan 8.300 nan 0.000 0.599 182 K N 2.618 123.141 120.400 0.206 0.000 2.234 182 K HA 0.381 4.548 4.320 -0.255 0.000 0.277 182 K C -0.917 175.714 176.600 0.052 0.000 1.038 182 K CA -0.475 55.837 56.287 0.042 0.000 0.888 182 K CB 1.460 33.982 32.500 0.035 0.000 1.091 182 K HN 0.280 nan 8.250 nan 0.000 0.467 183 V N 5.462 125.349 119.914 -0.044 0.000 2.406 183 V HA 0.267 4.234 4.120 -0.255 0.000 0.272 183 V C 0.696 176.728 176.094 -0.103 0.000 1.043 183 V CA -0.746 61.514 62.300 -0.066 0.000 0.915 183 V CB 0.659 32.419 31.823 -0.106 0.000 0.988 183 V HN 0.532 nan 8.190 nan 0.000 0.466 184 L N 3.586 124.770 121.223 -0.064 0.000 2.439 184 L HA 0.570 4.757 4.340 -0.255 0.000 0.261 184 L C 1.059 177.893 176.870 -0.061 0.000 1.153 184 L CA -0.446 54.358 54.840 -0.059 0.000 0.808 184 L CB 0.719 42.753 42.059 -0.043 0.000 1.126 184 L HN 0.742 nan 8.230 nan 0.000 0.460 185 A N 3.177 125.980 122.820 -0.029 0.000 2.565 185 A HA 0.239 4.406 4.320 -0.255 0.000 0.237 185 A C -2.091 175.511 177.584 0.030 0.000 1.053 185 A CA -0.773 51.277 52.037 0.021 0.000 0.755 185 A CB -0.784 18.265 19.000 0.083 0.000 0.980 185 A HN 0.449 nan 8.150 nan 0.000 0.506 186 P HA 0.132 nan 4.420 nan 0.000 0.271 186 P C -0.783 176.489 177.300 -0.046 0.000 1.218 186 P CA -0.106 62.995 63.100 0.000 0.000 0.780 186 P CB 0.676 32.393 31.700 0.028 0.000 0.901 187 Q N 2.332 122.037 119.800 -0.158 0.000 2.368 187 Q HA 0.422 4.609 4.340 -0.255 0.000 0.256 187 Q C -0.948 174.848 176.000 -0.339 0.000 0.980 187 Q CA -0.112 55.540 55.803 -0.251 0.000 0.887 187 Q CB -0.119 28.283 28.738 -0.560 0.000 1.221 187 Q HN 0.353 nan 8.270 nan 0.000 0.458 188 I N 2.931 123.324 120.570 -0.294 0.000 2.355 188 I HA 0.312 4.330 4.170 -0.255 0.000 0.288 188 I C -0.462 175.377 176.117 -0.463 0.000 0.999 188 I CA -0.695 60.318 61.300 -0.479 0.000 1.163 188 I CB 1.849 39.448 38.000 -0.669 0.000 1.316 188 I HN 0.476 nan 8.210 nan 0.000 0.454 189 S N 6.529 122.001 115.700 -0.381 0.000 2.466 189 S HA 0.433 4.750 4.470 -0.255 0.000 0.313 189 S C -0.272 174.207 174.600 -0.202 0.000 1.078 189 S CA -0.506 57.607 58.200 -0.144 0.000 1.115 189 S CB -0.151 63.133 63.200 0.140 0.000 1.006 189 S HN 0.243 nan 8.310 nan 0.000 0.487 190 F N 2.154 122.089 119.950 -0.026 0.000 2.495 190 F HA 0.322 4.702 4.527 -0.244 0.000 0.365 190 F C 1.296 177.059 175.800 -0.062 0.000 1.090 190 F CA -0.386 57.603 58.000 -0.019 0.000 1.235 190 F CB 0.178 39.193 39.000 0.026 0.000 1.119 190 F HN 0.744 nan 8.300 nan 0.000 0.562 191 A N 4.510 127.415 122.820 0.142 0.000 2.311 191 A HA -0.208 3.960 4.320 -0.255 0.000 0.284 191 A C -1.373 176.144 177.584 -0.112 0.000 1.409 191 A CA 0.409 52.461 52.037 0.025 0.000 0.764 191 A CB -1.493 17.547 19.000 0.067 0.000 1.095 191 A HN 0.621 nan 8.150 nan 0.000 0.369 192 P HA -0.166 nan 4.420 nan 0.000 0.220 192 P C 1.039 178.132 177.300 -0.346 0.000 1.148 192 P CA 1.501 64.271 63.100 -0.550 0.000 0.803 192 P CB 0.107 31.049 31.700 -1.264 0.000 0.782 193 E N -0.420 119.659 120.200 -0.201 0.000 2.204 193 E HA -0.057 4.140 4.350 -0.255 0.000 0.194 193 E C 2.042 178.589 176.600 -0.088 0.000 0.989 193 E CA 0.734 57.064 56.400 -0.117 0.000 0.824 193 E CB -0.286 29.374 29.700 -0.067 0.000 0.756 193 E HN 0.345 nan 8.360 nan 0.000 0.477 194 I N 0.545 121.066 120.570 -0.082 0.000 3.265 194 I HA 0.047 4.064 4.170 -0.255 0.000 0.282 194 I C 1.196 177.278 176.117 -0.059 0.000 1.207 194 I CA -0.391 60.876 61.300 -0.055 0.000 1.449 194 I CB 0.095 38.074 38.000 -0.035 0.000 1.121 194 I HN -0.045 nan 8.210 nan 0.000 0.442 195 A N 1.265 124.034 122.820 -0.085 0.000 2.429 195 A HA 0.261 4.429 4.320 -0.255 0.000 0.242 195 A C 0.772 178.318 177.584 -0.065 0.000 1.088 195 A CA -0.030 51.961 52.037 -0.076 0.000 0.784 195 A CB 0.055 18.990 19.000 -0.107 0.000 1.038 195 A HN 0.387 nan 8.150 nan 0.000 0.501 196 S N -0.100 115.575 115.700 -0.041 0.000 2.614 196 S HA 0.157 4.474 4.470 -0.255 0.000 0.265 196 S C 0.966 175.552 174.600 -0.024 0.000 1.303 196 S CA 0.117 58.301 58.200 -0.027 0.000 1.000 196 S CB 0.996 64.188 63.200 -0.014 0.000 0.935 196 S HN 0.750 nan 8.310 nan 0.000 0.551 197 E N 0.893 121.087 120.200 -0.011 0.000 2.097 197 E HA -0.196 4.001 4.350 -0.255 0.000 0.196 197 E C 1.598 178.208 176.600 0.017 0.000 1.000 197 E CA 1.517 57.919 56.400 0.003 0.000 0.804 197 E CB -0.228 29.477 29.700 0.008 0.000 0.740 197 E HN 0.732 nan 8.360 nan 0.000 0.454 198 E N 0.305 120.514 120.200 0.014 0.000 2.158 198 E HA -0.101 4.096 4.350 -0.255 0.000 0.191 198 E C 2.008 178.624 176.600 0.028 0.000 0.982 198 E CA 0.463 56.877 56.400 0.023 0.000 0.823 198 E CB -0.123 29.587 29.700 0.017 0.000 0.766 198 E HN 0.429 nan 8.360 nan 0.000 0.468 199 E N 0.440 120.648 120.200 0.014 0.000 2.150 199 E HA -0.146 4.051 4.350 -0.255 0.000 0.193 199 E C 2.149 178.763 176.600 0.024 0.000 0.985 199 E CA 0.599 57.008 56.400 0.014 0.000 0.814 199 E CB 0.071 29.766 29.700 -0.007 0.000 0.752 199 E HN 0.009 nan 8.360 nan 0.000 0.466 200 R N 1.119 121.626 120.500 0.012 0.000 2.064 200 R HA -0.062 4.125 4.340 -0.255 0.000 0.228 200 R C 2.081 178.496 176.300 0.192 0.000 1.144 200 R CA 1.396 57.525 56.100 0.048 0.000 0.932 200 R CB 0.080 30.386 30.300 0.011 0.000 0.833 200 R HN -0.089 nan 8.270 nan 0.000 0.429 201 K N -0.762 119.716 120.400 0.130 0.000 2.218 201 K HA -0.127 4.040 4.320 -0.255 0.000 0.205 201 K C 1.888 178.554 176.600 0.109 0.000 1.046 201 K CA 1.284 57.641 56.287 0.116 0.000 0.933 201 K CB -0.192 32.350 32.500 0.070 0.000 0.728 201 K HN 0.409 nan 8.250 nan 0.000 0.454 202 G N 0.885 109.744 108.800 0.099 0.000 2.394 202 G HA2 -0.213 3.594 3.960 -0.255 0.000 0.215 202 G HA3 -0.213 3.594 3.960 -0.255 0.000 0.215 202 G C 1.436 176.409 174.900 0.121 0.000 1.165 202 G CA 0.369 45.523 45.100 0.089 0.000 0.784 202 G HN 0.127 nan 8.290 nan 0.000 0.535 203 M N 0.127 119.828 119.600 0.169 0.000 2.254 203 M HA -0.010 4.318 4.480 -0.255 0.000 0.265 203 M C 2.644 179.075 176.300 0.217 0.000 1.066 203 M CA 0.635 56.062 55.300 0.212 0.000 1.123 203 M CB -0.111 32.668 32.600 0.298 0.000 1.388 203 M HN 0.109 nan 8.290 nan 0.000 0.425 204 V N 0.439 120.480 119.914 0.212 0.000 2.295 204 V HA -0.257 3.710 4.120 -0.255 0.000 0.246 204 V C 2.637 178.813 176.094 0.137 0.000 1.049 204 V CA 2.083 64.454 62.300 0.117 0.000 1.024 204 V CB -1.208 30.654 31.823 0.064 0.000 0.648 204 V HN 0.512 nan 8.190 nan 0.000 0.447 205 A N 0.053 122.936 122.820 0.105 0.000 1.908 205 A HA -0.183 3.984 4.320 -0.255 0.000 0.218 205 A C 2.417 180.051 177.584 0.083 0.000 1.181 205 A CA 2.291 54.370 52.037 0.072 0.000 0.627 205 A CB -0.847 18.187 19.000 0.057 0.000 0.818 205 A HN 0.603 nan 8.150 nan 0.000 0.445 206 A N -1.477 121.413 122.820 0.118 0.000 1.933 206 A HA -0.187 3.980 4.320 -0.255 0.000 0.218 206 A C 2.117 179.811 177.584 0.183 0.000 1.175 206 A CA 1.310 53.422 52.037 0.124 0.000 0.628 206 A CB -0.882 18.194 19.000 0.127 0.000 0.814 206 A HN 0.887 nan 8.150 nan 0.000 0.444 207 W N 0.236 121.517 121.300 -0.032 0.000 2.379 207 W HA -0.142 4.363 4.660 -0.258 0.000 0.307 207 W C 2.454 178.932 176.519 -0.069 0.000 1.200 207 W CA 1.371 58.678 57.345 -0.063 0.000 1.297 207 W CB -0.137 29.266 29.460 -0.095 0.000 1.140 207 W HN 0.394 nan 8.180 nan 0.000 0.507 208 S N 0.628 116.279 115.700 -0.081 0.000 2.359 208 S HA -0.273 4.044 4.470 -0.255 0.000 0.224 208 S C 1.784 176.272 174.600 -0.186 0.000 1.035 208 S CA 1.843 59.904 58.200 -0.232 0.000 1.018 208 S CB -0.480 62.654 63.200 -0.110 0.000 0.876 208 S HN 0.423 nan 8.310 nan 0.000 0.448 209 Q N 0.226 119.978 119.800 -0.079 0.000 2.061 209 Q HA -0.165 4.022 4.340 -0.255 0.000 0.204 209 Q C 2.482 178.435 176.000 -0.080 0.000 0.984 209 Q CA 1.536 57.305 55.803 -0.057 0.000 0.846 209 Q CB -0.285 28.448 28.738 -0.008 0.000 0.902 209 Q HN 0.533 nan 8.270 nan 0.000 0.421 210 R N 0.883 121.342 120.500 -0.067 0.000 2.091 210 R HA -0.140 4.047 4.340 -0.255 0.000 0.238 210 R C 2.146 178.320 176.300 -0.209 0.000 1.136 210 R CA 1.039 57.095 56.100 -0.074 0.000 0.959 210 R CB -0.234 30.093 30.300 0.046 0.000 0.856 210 R HN 0.236 nan 8.270 nan 0.000 0.437 211 L N 0.736 121.726 121.223 -0.387 0.000 2.265 211 L HA -0.183 4.004 4.340 -0.255 0.000 0.215 211 L C 2.528 179.232 176.870 -0.276 0.000 1.117 211 L CA 1.223 55.777 54.840 -0.477 0.000 0.782 211 L CB -0.365 41.288 42.059 -0.676 0.000 0.914 211 L HN 0.366 nan 8.230 nan 0.000 0.441 212 Q N -0.459 119.234 119.800 -0.179 0.000 2.181 212 Q HA -0.178 4.009 4.340 -0.255 0.000 0.205 212 Q C 1.403 177.377 176.000 -0.042 0.000 0.980 212 Q CA 1.959 57.711 55.803 -0.085 0.000 0.862 212 Q CB -0.060 28.642 28.738 -0.060 0.000 0.905 212 Q HN 0.593 nan 8.270 nan 0.000 0.429 213 T N -2.842 111.668 114.554 -0.073 0.000 3.296 213 T HA 0.199 4.396 4.350 -0.255 0.000 0.285 213 T C 1.082 175.722 174.700 -0.099 0.000 1.014 213 T CA -0.359 61.720 62.100 -0.034 0.000 0.920 213 T CB 0.092 68.951 68.868 -0.014 0.000 1.143 213 T HN 0.016 nan 8.240 nan 0.000 0.522 214 I N 0.774 121.187 120.570 -0.262 0.000 2.264 214 I HA -0.002 4.015 4.170 -0.255 0.000 0.248 214 I C 1.372 177.235 176.117 -0.423 0.000 1.111 214 I CA 1.291 62.330 61.300 -0.435 0.000 1.382 214 I CB -0.226 37.335 38.000 -0.732 0.000 1.060 214 I HN 0.474 nan 8.210 nan 0.000 0.418 215 W N -0.071 121.210 121.300 -0.031 0.000 2.937 215 W HA -0.034 4.476 4.660 -0.251 0.000 0.245 215 W C 1.991 178.504 176.519 -0.009 0.000 1.306 215 W CA -0.020 57.315 57.345 -0.017 0.000 1.470 215 W CB -0.250 29.198 29.460 -0.021 0.000 1.132 215 W HN -0.096 nan 8.180 nan 0.000 0.675 216 K N 0.451 120.926 120.400 0.125 0.000 2.379 216 K HA 0.053 4.220 4.320 -0.255 0.000 0.194 216 K C 0.422 177.050 176.600 0.046 0.000 1.031 216 K CA 0.309 56.647 56.287 0.085 0.000 1.037 216 K CB -0.026 32.511 32.500 0.061 0.000 0.824 216 K HN 0.097 nan 8.250 nan 0.000 0.516 217 E N 1.051 121.259 120.200 0.013 0.000 2.408 217 E HA 0.032 4.229 4.350 -0.255 0.000 0.259 217 E C -0.624 175.985 176.600 0.014 0.000 1.110 217 E CA 0.272 56.672 56.400 -0.000 0.000 0.929 217 E CB 0.549 30.228 29.700 -0.035 0.000 0.971 217 E HN 0.112 nan 8.360 nan 0.000 0.438 218 E N 1.794 122.001 120.200 0.012 0.000 2.179 218 E HA 0.273 4.470 4.350 -0.255 0.000 0.275 218 E C -2.384 174.212 176.600 -0.006 0.000 0.945 218 E CA -2.069 54.338 56.400 0.013 0.000 0.792 218 E CB 1.181 30.893 29.700 0.020 0.000 1.125 218 E HN 0.218 nan 8.360 nan 0.000 0.397 219 P HA 0.022 nan 4.420 nan 0.000 0.268 219 P C -0.246 177.001 177.300 -0.088 0.000 1.205 219 P CA -0.150 62.916 63.100 -0.057 0.000 0.771 219 P CB 0.260 31.927 31.700 -0.054 0.000 0.858 220 I N 1.160 121.630 120.570 -0.168 0.000 3.060 220 I HA 0.292 4.309 4.170 -0.255 0.000 0.285 220 I C -1.954 173.998 176.117 -0.275 0.000 1.190 220 I CA -2.028 59.114 61.300 -0.263 0.000 1.363 220 I CB -0.149 37.469 38.000 -0.637 0.000 1.396 220 I HN 0.204 nan 8.210 nan 0.000 0.607 221 P HA 0.139 nan 4.420 nan 0.000 0.251 221 P C -0.526 176.718 177.300 -0.095 0.000 1.718 221 P CA -0.318 62.750 63.100 -0.054 0.000 1.119 221 P CB 0.266 32.037 31.700 0.118 0.000 1.762 222 C N 4.969 124.204 119.300 -0.108 0.000 2.663 222 C HA 0.266 4.573 4.460 -0.255 0.000 0.379 222 C C 0.950 176.202 174.990 0.437 0.000 1.255 222 C CA 0.715 59.801 59.018 0.114 0.000 1.503 222 C CB -2.209 25.618 27.740 0.145 0.000 2.187 222 C HN 0.697 nan 8.230 nan 0.000 0.580 223 T N 1.196 116.040 114.554 0.483 0.000 2.843 223 T HA 0.600 4.797 4.350 -0.255 0.000 0.302 223 T C 0.707 175.738 174.700 0.553 0.000 1.232 223 T CA -0.104 62.274 62.100 0.464 0.000 1.009 223 T CB 1.409 70.494 68.868 0.360 0.000 1.254 223 T HN 0.466 nan 8.240 nan 0.000 0.504 224 A N 0.363 123.404 122.820 0.368 0.000 1.940 224 A HA -0.105 4.062 4.320 -0.255 0.000 0.219 224 A C 2.074 179.749 177.584 0.152 0.000 1.176 224 A CA 2.451 54.538 52.037 0.083 0.000 0.631 224 A CB -1.498 17.543 19.000 0.069 0.000 0.814 224 A HN 1.092 nan 8.150 nan 0.000 0.446 225 H N -2.219 116.954 119.070 0.172 0.000 2.321 225 H HA -0.196 4.207 4.556 -0.254 0.000 0.300 225 H C 1.766 177.171 175.328 0.129 0.000 1.087 225 H CA 2.022 58.155 56.048 0.142 0.000 1.319 225 H CB -0.607 29.235 29.762 0.132 0.000 1.379 225 H HN 0.651 nan 8.280 nan 0.000 0.501 226 W N 0.827 122.032 121.300 -0.157 0.000 2.338 226 W HA -0.227 4.278 4.660 -0.259 0.000 0.304 226 W C 2.010 178.310 176.519 -0.365 0.000 1.212 226 W CA 2.479 59.653 57.345 -0.285 0.000 1.264 226 W CB -0.362 29.008 29.460 -0.151 0.000 1.142 226 W HN 0.396 nan 8.180 nan 0.000 0.512 227 H N -2.247 116.814 119.070 -0.015 0.000 2.372 227 H HA 0.000 4.403 4.556 -0.256 0.000 0.301 227 H C 1.445 176.452 175.328 -0.535 0.000 1.065 227 H CA 2.410 58.238 56.048 -0.366 0.000 1.364 227 H CB -0.524 28.861 29.762 -0.629 0.000 1.406 227 H HN 0.157 nan 8.280 nan 0.000 0.521 228 F N -1.031 118.996 119.950 0.128 0.000 2.619 228 F HA 0.319 4.693 4.527 -0.255 0.000 0.281 228 F C 1.910 177.740 175.800 0.050 0.000 1.065 228 F CA 0.147 58.245 58.000 0.162 0.000 1.304 228 F CB -0.633 38.394 39.000 0.044 0.000 1.059 228 F HN 0.067 nan 8.300 nan 0.000 0.648 229 G N 0.307 109.198 108.800 0.152 0.000 2.661 229 G HA2 0.272 4.079 3.960 -0.255 0.000 0.272 229 G HA3 0.272 4.079 3.960 -0.255 0.000 0.272 229 G C -0.428 174.463 174.900 -0.016 0.000 1.296 229 G CA 0.016 45.228 45.100 0.187 0.000 0.998 229 G HN 0.179 nan 8.290 nan 0.000 0.553 230 Q N 0.000 119.917 119.800 0.195 0.000 2.315 230 Q HA 0.000 4.187 4.340 -0.255 0.000 0.214 230 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 230 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481