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 2bzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 2 G N 0.179 108.874 108.800 -0.175 0.000 2.877 2 G HA2 0.191 4.154 3.960 0.005 0.000 0.279 2 G HA3 0.191 4.154 3.960 0.005 0.000 0.279 2 G C -0.685 174.015 174.900 -0.335 0.000 1.431 2 G CA 0.181 45.147 45.100 -0.225 0.000 0.883 2 G HN 1.132 nan 8.290 nan 0.000 0.547 3 K N -0.122 120.036 120.400 -0.404 0.000 2.480 3 K HA 0.498 4.821 4.320 0.005 0.000 0.258 3 K C -0.502 176.023 176.600 -0.124 0.000 0.990 3 K CA -0.953 55.110 56.287 -0.373 0.000 0.857 3 K CB 2.476 34.424 32.500 -0.920 0.000 1.384 3 K HN 0.588 nan 8.250 nan 0.000 0.446 4 K N 1.168 121.567 120.400 -0.001 0.000 2.182 4 K HA 0.521 4.844 4.320 0.005 0.000 0.262 4 K C -0.658 176.041 176.600 0.166 0.000 0.957 4 K CA -0.837 55.493 56.287 0.072 0.000 0.842 4 K CB 1.852 34.388 32.500 0.059 0.000 1.099 4 K HN 0.197 nan 8.250 nan 0.000 0.438 5 V N 3.575 123.577 119.914 0.147 0.000 2.540 5 V HA 0.342 4.465 4.120 0.005 0.000 0.302 5 V C -0.990 175.142 176.094 0.063 0.000 1.035 5 V CA -1.045 61.336 62.300 0.134 0.000 0.873 5 V CB 1.628 33.530 31.823 0.132 0.000 0.992 5 V HN 0.542 nan 8.190 nan 0.000 0.428 6 L N 6.188 127.429 121.223 0.031 0.000 2.313 6 L HA 0.670 5.013 4.340 0.005 0.000 0.283 6 L C -0.638 176.158 176.870 -0.122 0.000 1.013 6 L CA 0.021 54.851 54.840 -0.017 0.000 0.816 6 L CB 1.264 43.334 42.059 0.019 0.000 1.236 6 L HN 0.562 nan 8.230 nan 0.000 0.419 7 I N 5.932 126.431 120.570 -0.118 0.000 2.330 7 I HA 0.339 4.512 4.170 0.005 0.000 0.289 7 I C -0.634 175.365 176.117 -0.197 0.000 1.001 7 I CA -0.770 60.436 61.300 -0.157 0.000 1.193 7 I CB 1.635 39.593 38.000 -0.071 0.000 1.345 7 I HN 0.249 nan 8.210 nan 0.000 0.461 8 V N 7.329 127.015 119.914 -0.379 0.000 2.364 8 V HA 0.201 4.324 4.120 0.005 0.000 0.272 8 V C -0.733 175.265 176.094 -0.161 0.000 1.036 8 V CA -0.577 61.460 62.300 -0.439 0.000 0.880 8 V CB 0.821 32.078 31.823 -0.943 0.000 0.991 8 V HN 0.478 nan 8.190 nan 0.000 0.460 9 Y N 4.588 124.771 120.300 -0.194 0.000 2.341 9 Y HA 0.724 5.277 4.550 0.005 0.000 0.338 9 Y C -0.020 175.883 175.900 0.005 0.000 0.965 9 Y CA -1.204 56.866 58.100 -0.051 0.000 1.108 9 Y CB 1.748 40.197 38.460 -0.017 0.000 1.180 9 Y HN 0.597 nan 8.280 nan 0.000 0.458 10 A N 6.668 129.251 122.820 -0.394 0.000 2.842 10 A HA 0.479 4.802 4.320 0.005 0.000 0.339 10 A C -1.617 175.897 177.584 -0.116 0.000 1.177 10 A CA -0.311 51.568 52.037 -0.263 0.000 0.797 10 A CB -0.116 18.764 19.000 -0.200 0.000 1.094 10 A HN 0.836 nan 8.150 nan 0.000 0.474 11 H N 0.774 119.614 119.070 -0.382 0.000 3.038 11 H HA 0.271 4.830 4.556 0.005 0.000 0.362 11 H C -0.188 174.917 175.328 -0.372 0.000 1.167 11 H CA -0.240 55.609 56.048 -0.332 0.000 1.197 11 H CB 1.940 31.537 29.762 -0.274 0.000 1.840 11 H HN 0.475 nan 8.280 nan 0.000 0.540 12 Q N 1.289 120.738 119.800 -0.585 0.000 2.389 12 Q HA 0.022 4.365 4.340 0.005 0.000 0.204 12 Q C -0.138 175.864 176.000 0.005 0.000 0.944 12 Q CA 0.653 56.161 55.803 -0.492 0.000 0.908 12 Q CB 0.588 28.952 28.738 -0.624 0.000 1.002 12 Q HN 0.336 nan 8.270 nan 0.000 0.493 13 E N 0.454 120.834 120.200 0.299 0.000 2.182 13 E HA 0.182 4.535 4.350 0.005 0.000 0.258 13 E C -2.160 174.542 176.600 0.171 0.000 0.879 13 E CA -2.675 53.849 56.400 0.206 0.000 0.754 13 E CB 1.159 30.982 29.700 0.205 0.000 1.162 13 E HN -0.188 nan 8.360 nan 0.000 0.419 14 P HA -0.167 nan 4.420 nan 0.000 0.219 14 P C 0.187 177.509 177.300 0.037 0.000 1.146 14 P CA 1.189 64.352 63.100 0.105 0.000 0.808 14 P CB 0.292 32.039 31.700 0.078 0.000 0.779 15 K N 0.138 120.558 120.400 0.033 0.000 2.487 15 K HA 0.071 4.394 4.320 0.005 0.000 0.192 15 K C 1.144 177.747 176.600 0.004 0.000 1.027 15 K CA 0.054 56.352 56.287 0.018 0.000 1.054 15 K CB -0.134 32.384 32.500 0.029 0.000 0.824 15 K HN 0.261 nan 8.250 nan 0.000 0.510 16 S N -0.066 115.604 115.700 -0.049 0.000 2.608 16 S HA 0.032 4.505 4.470 0.005 0.000 0.261 16 S C 0.908 175.477 174.600 -0.053 0.000 1.314 16 S CA -0.734 57.394 58.200 -0.121 0.000 0.992 16 S CB 0.404 63.253 63.200 -0.584 0.000 0.935 16 S HN 0.203 nan 8.310 nan 0.000 0.564 17 F N 1.730 121.589 119.950 -0.153 0.000 2.126 17 F HA -0.119 4.410 4.527 0.005 0.000 0.299 17 F C 2.200 177.931 175.800 -0.115 0.000 1.096 17 F CA 1.877 59.815 58.000 -0.103 0.000 1.255 17 F CB -0.690 38.264 39.000 -0.076 0.000 0.997 17 F HN 0.655 nan 8.300 nan 0.000 0.479 18 N N 0.423 119.033 118.700 -0.149 0.000 2.104 18 N HA -0.174 4.569 4.740 0.005 0.000 0.190 18 N C 2.113 177.601 175.510 -0.036 0.000 1.024 18 N CA 1.422 54.394 53.050 -0.130 0.000 0.853 18 N CB -0.844 37.632 38.487 -0.017 0.000 1.008 18 N HN 0.479 nan 8.380 nan 0.000 0.424 19 G N 0.287 109.060 108.800 -0.046 0.000 2.442 19 G HA2 -0.207 3.756 3.960 0.005 0.000 0.219 19 G HA3 -0.207 3.756 3.960 0.005 0.000 0.219 19 G C 1.759 176.572 174.900 -0.144 0.000 1.141 19 G CA 0.882 45.956 45.100 -0.044 0.000 0.763 19 G HN 0.259 nan 8.290 nan 0.000 0.554 20 S N 0.270 115.870 115.700 -0.166 0.000 2.383 20 S HA 0.053 4.526 4.470 0.005 0.000 0.227 20 S C 2.289 176.778 174.600 -0.186 0.000 1.026 20 S CA 0.581 58.680 58.200 -0.168 0.000 0.981 20 S CB -0.186 62.915 63.200 -0.165 0.000 0.818 20 S HN 0.307 nan 8.310 nan 0.000 0.472 21 L N 1.421 122.470 121.223 -0.289 0.000 2.046 21 L HA -0.100 4.243 4.340 0.005 0.000 0.208 21 L C 2.738 179.633 176.870 0.043 0.000 1.077 21 L CA 1.142 55.894 54.840 -0.148 0.000 0.747 21 L CB -0.444 41.365 42.059 -0.417 0.000 0.896 21 L HN 0.229 nan 8.230 nan 0.000 0.432 22 K N 0.457 120.809 120.400 -0.080 0.000 2.026 22 K HA -0.190 4.133 4.320 0.005 0.000 0.208 22 K C 1.814 178.329 176.600 -0.142 0.000 1.048 22 K CA 1.601 57.803 56.287 -0.143 0.000 0.929 22 K CB -0.137 32.056 32.500 -0.511 0.000 0.713 22 K HN 0.308 nan 8.250 nan 0.000 0.439 23 N N 0.878 119.484 118.700 -0.155 0.000 2.142 23 N HA -0.139 4.604 4.740 0.005 0.000 0.186 23 N C 1.788 177.246 175.510 -0.087 0.000 1.023 23 N CA 0.814 53.791 53.050 -0.122 0.000 0.852 23 N CB -0.509 37.913 38.487 -0.109 0.000 0.998 23 N HN 0.011 nan 8.380 nan 0.000 0.424 24 V N 1.282 121.157 119.914 -0.066 0.000 2.407 24 V HA -0.156 3.967 4.120 0.005 0.000 0.248 24 V C 2.141 178.156 176.094 -0.133 0.000 1.055 24 V CA 1.842 64.098 62.300 -0.073 0.000 1.049 24 V CB -0.692 31.105 31.823 -0.042 0.000 0.662 24 V HN 0.294 nan 8.190 nan 0.000 0.455 25 A N -0.564 122.186 122.820 -0.115 0.000 1.858 25 A HA -0.155 4.168 4.320 0.005 0.000 0.216 25 A C 2.338 179.840 177.584 -0.136 0.000 1.190 25 A CA 2.214 54.134 52.037 -0.194 0.000 0.617 25 A CB -0.847 18.125 19.000 -0.048 0.000 0.827 25 A HN 0.395 nan 8.150 nan 0.000 0.443 26 V N 0.880 120.737 119.914 -0.095 0.000 2.255 26 V HA -0.313 3.810 4.120 0.005 0.000 0.247 26 V C 2.266 178.318 176.094 -0.071 0.000 1.051 26 V CA 2.436 64.691 62.300 -0.076 0.000 1.018 26 V CB -1.060 30.717 31.823 -0.077 0.000 0.641 26 V HN 0.525 nan 8.190 nan 0.000 0.445 27 D N -0.186 120.169 120.400 -0.075 0.000 2.160 27 D HA -0.246 4.397 4.640 0.005 0.000 0.189 27 D C 2.192 178.451 176.300 -0.069 0.000 1.003 27 D CA 2.047 56.008 54.000 -0.065 0.000 0.846 27 D CB -0.310 40.451 40.800 -0.065 0.000 0.949 27 D HN 0.575 nan 8.370 nan 0.000 0.446 28 E N 0.298 120.437 120.200 -0.101 0.000 2.107 28 E HA -0.050 4.303 4.350 0.005 0.000 0.191 28 E C 2.213 178.769 176.600 -0.073 0.000 0.982 28 E CA 0.638 56.975 56.400 -0.105 0.000 0.809 28 E CB -0.386 29.211 29.700 -0.171 0.000 0.756 28 E HN 0.277 nan 8.360 nan 0.000 0.459 29 L N -0.124 121.055 121.223 -0.073 0.000 2.109 29 L HA -0.070 4.273 4.340 0.005 0.000 0.207 29 L C 2.619 179.496 176.870 0.012 0.000 1.086 29 L CA 1.114 55.953 54.840 -0.002 0.000 0.760 29 L CB -0.536 41.525 42.059 0.003 0.000 0.910 29 L HN 0.149 nan 8.230 nan 0.000 0.437 30 S N -0.046 115.646 115.700 -0.015 0.000 2.359 30 S HA -0.254 4.219 4.470 0.005 0.000 0.224 30 S C 2.209 176.800 174.600 -0.015 0.000 1.035 30 S CA 1.537 59.728 58.200 -0.014 0.000 1.018 30 S CB -0.196 62.989 63.200 -0.025 0.000 0.876 30 S HN 0.324 nan 8.310 nan 0.000 0.448 31 R N 0.501 120.988 120.500 -0.021 0.000 2.105 31 R HA -0.093 4.250 4.340 0.005 0.000 0.239 31 R C 2.188 178.480 176.300 -0.013 0.000 1.135 31 R CA 1.770 57.858 56.100 -0.020 0.000 0.967 31 R CB -0.305 29.979 30.300 -0.027 0.000 0.861 31 R HN 0.534 nan 8.270 nan 0.000 0.442 32 Q N -1.068 118.731 119.800 -0.002 0.000 2.437 32 Q HA 0.013 4.356 4.340 0.005 0.000 0.210 32 Q C 0.900 176.892 176.000 -0.014 0.000 0.972 32 Q CA 0.787 56.595 55.803 0.009 0.000 0.903 32 Q CB 0.383 29.158 28.738 0.060 0.000 0.967 32 Q HN 0.709 nan 8.270 nan 0.000 0.486 33 G N 0.053 108.843 108.800 -0.016 0.000 2.141 33 G HA2 -0.269 3.694 3.960 0.005 0.000 0.231 33 G HA3 -0.269 3.694 3.960 0.005 0.000 0.231 33 G C 0.170 175.047 174.900 -0.039 0.000 0.984 33 G CA -0.160 44.922 45.100 -0.030 0.000 0.660 33 G HN 0.359 nan 8.290 nan 0.000 0.525 34 C N 1.088 120.377 119.300 -0.017 0.000 2.689 34 C HA 0.562 5.025 4.460 0.005 0.000 0.409 34 C C 1.373 176.364 174.990 0.001 0.000 1.293 34 C CA 0.343 59.356 59.018 -0.009 0.000 2.136 34 C CB 0.523 28.315 27.740 0.086 0.000 2.719 34 C HN 0.540 nan 8.230 nan 0.000 0.644 35 T N 2.271 116.826 114.554 0.002 0.000 2.832 35 T HA 0.460 4.813 4.350 0.005 0.000 0.296 35 T C -0.214 174.505 174.700 0.032 0.000 0.968 35 T CA -0.106 62.001 62.100 0.012 0.000 1.107 35 T CB 0.515 69.388 68.868 0.009 0.000 0.916 35 T HN 0.485 nan 8.240 nan 0.000 0.517 36 V N 3.563 123.491 119.914 0.023 0.000 2.709 36 V HA 0.621 4.744 4.120 0.005 0.000 0.308 36 V C -0.083 176.020 176.094 0.015 0.000 1.062 36 V CA -0.787 61.525 62.300 0.021 0.000 0.901 36 V CB 2.437 34.264 31.823 0.006 0.000 1.003 36 V HN 0.958 nan 8.190 nan 0.000 0.425 37 T N 3.302 117.866 114.554 0.017 0.000 2.921 37 T HA 0.618 4.971 4.350 0.005 0.000 0.297 37 T C -0.784 173.917 174.700 0.001 0.000 1.013 37 T CA -0.464 61.648 62.100 0.019 0.000 0.990 37 T CB 1.871 70.764 68.868 0.041 0.000 1.023 37 T HN 0.363 nan 8.240 nan 0.000 0.447 38 V N 2.441 122.354 119.914 -0.002 0.000 2.459 38 V HA 0.506 4.629 4.120 0.005 0.000 0.295 38 V C 0.087 176.194 176.094 0.023 0.000 1.029 38 V CA -0.760 61.532 62.300 -0.013 0.000 0.874 38 V CB 1.946 33.742 31.823 -0.044 0.000 0.985 38 V HN 0.943 nan 8.190 nan 0.000 0.438 39 S N 2.973 118.678 115.700 0.009 0.000 2.466 39 S HA 0.199 4.672 4.470 0.005 0.000 0.313 39 S C -0.228 174.403 174.600 0.053 0.000 1.078 39 S CA -0.362 57.854 58.200 0.026 0.000 1.115 39 S CB 0.126 63.310 63.200 -0.026 0.000 1.006 39 S HN 0.832 nan 8.310 nan 0.000 0.487 40 D N 4.115 124.598 120.400 0.139 0.000 2.453 40 D HA 0.173 4.816 4.640 0.005 0.000 0.223 40 D C 1.191 177.586 176.300 0.159 0.000 1.183 40 D CA -0.325 53.838 54.000 0.271 0.000 0.933 40 D CB 0.178 41.156 40.800 0.297 0.000 1.038 40 D HN 0.385 nan 8.370 nan 0.000 0.513 41 L N 2.944 124.179 121.223 0.021 0.000 2.012 41 L HA -0.257 4.086 4.340 0.005 0.000 0.210 41 L C 1.685 178.569 176.870 0.022 0.000 1.073 41 L CA 1.194 55.997 54.840 -0.062 0.000 0.748 41 L CB -0.589 41.291 42.059 -0.299 0.000 0.891 41 L HN 0.445 nan 8.230 nan 0.000 0.431 42 Y N -0.044 120.284 120.300 0.045 0.000 2.181 42 Y HA -0.188 4.365 4.550 0.005 0.000 0.288 42 Y C 2.664 178.620 175.900 0.093 0.000 1.146 42 Y CA 1.187 59.323 58.100 0.060 0.000 1.164 42 Y CB -0.666 37.799 38.460 0.008 0.000 0.982 42 Y HN 0.126 nan 8.280 nan 0.000 0.515 43 A N -0.406 122.574 122.820 0.265 0.000 2.015 43 A HA -0.160 4.163 4.320 0.005 0.000 0.219 43 A C 2.010 179.693 177.584 0.166 0.000 1.163 43 A CA 1.539 53.693 52.037 0.195 0.000 0.646 43 A CB -0.747 18.363 19.000 0.182 0.000 0.806 43 A HN 0.476 nan 8.150 nan 0.000 0.448 44 M N -1.229 118.478 119.600 0.178 0.000 2.595 44 M HA 0.063 4.546 4.480 0.005 0.000 0.248 44 M C 0.703 177.105 176.300 0.169 0.000 1.119 44 M CA 0.353 55.760 55.300 0.179 0.000 1.079 44 M CB -0.127 32.612 32.600 0.231 0.000 1.472 44 M HN 0.409 nan 8.290 nan 0.000 0.501 45 N N 0.990 119.789 118.700 0.165 0.000 2.725 45 N HA -0.238 4.505 4.740 0.005 0.000 0.251 45 N C -0.770 174.817 175.510 0.128 0.000 1.031 45 N CA 0.212 53.342 53.050 0.134 0.000 0.720 45 N CB -1.252 37.291 38.487 0.093 0.000 0.930 45 N HN 0.371 nan 8.380 nan 0.000 0.543 46 F N 0.976 120.937 119.950 0.019 0.000 2.578 46 F HA 0.156 4.686 4.527 0.005 0.000 0.376 46 F C 1.029 176.838 175.800 0.014 0.000 1.085 46 F CA -0.335 57.684 58.000 0.031 0.000 1.260 46 F CB 0.557 39.588 39.000 0.051 0.000 1.095 46 F HN 0.230 nan 8.300 nan 0.000 0.573 47 E N 8.251 128.073 120.200 -0.629 0.000 2.217 47 E HA 0.224 4.577 4.350 0.005 0.000 0.279 47 E C -2.265 174.157 176.600 -0.295 0.000 1.068 47 E CA -2.021 54.152 56.400 -0.379 0.000 0.882 47 E CB 1.051 30.534 29.700 -0.363 0.000 1.039 47 E HN 0.311 nan 8.360 nan 0.000 0.418 48 P HA 0.083 nan 4.420 nan 0.000 0.239 48 P C -0.547 176.754 177.300 0.002 0.000 1.188 48 P CA 0.248 63.389 63.100 0.069 0.000 0.794 48 P CB 0.430 32.182 31.700 0.087 0.000 0.937 49 R N 0.713 121.185 120.500 -0.047 0.000 2.340 49 R HA 0.552 4.895 4.340 0.005 0.000 0.300 49 R C 0.157 176.391 176.300 -0.109 0.000 1.069 49 R CA -0.498 55.560 56.100 -0.069 0.000 0.984 49 R CB 0.622 30.888 30.300 -0.057 0.000 1.003 49 R HN -0.044 nan 8.270 nan 0.000 0.459 50 A N 2.785 125.476 122.820 -0.215 0.000 2.415 50 A HA 0.302 4.625 4.320 0.005 0.000 0.309 50 A C 0.190 177.614 177.584 -0.266 0.000 1.356 50 A CA -0.241 51.496 52.037 -0.499 0.000 0.998 50 A CB -0.070 18.339 19.000 -0.984 0.000 1.145 50 A HN 0.787 nan 8.150 nan 0.000 0.545 51 T N -1.297 113.291 114.554 0.056 0.000 2.838 51 T HA 0.469 4.822 4.350 0.005 0.000 0.292 51 T C 0.490 175.264 174.700 0.123 0.000 1.113 51 T CA 0.042 62.190 62.100 0.080 0.000 1.008 51 T CB 1.404 70.242 68.868 -0.051 0.000 1.259 51 T HN 0.428 nan 8.240 nan 0.000 0.520 52 D N -0.038 120.157 120.400 -0.342 0.000 2.351 52 D HA -0.070 4.573 4.640 0.005 0.000 0.216 52 D C 1.312 177.536 176.300 -0.126 0.000 0.968 52 D CA 0.568 54.295 54.000 -0.453 0.000 0.899 52 D CB -0.178 40.059 40.800 -0.939 0.000 0.907 52 D HN 0.320 nan 8.370 nan 0.000 0.514 53 K N 0.461 120.811 120.400 -0.083 0.000 2.442 53 K HA -0.059 4.264 4.320 0.005 0.000 0.198 53 K C 0.801 177.403 176.600 0.003 0.000 1.044 53 K CA 0.494 56.756 56.287 -0.042 0.000 0.948 53 K CB -0.247 32.223 32.500 -0.050 0.000 0.762 53 K HN 0.261 nan 8.250 nan 0.000 0.472 54 D N -0.094 120.347 120.400 0.069 0.000 2.347 54 D HA 0.005 4.648 4.640 0.005 0.000 0.215 54 D C -0.034 176.292 176.300 0.043 0.000 0.976 54 D CA 0.359 54.409 54.000 0.083 0.000 0.884 54 D CB 0.151 41.078 40.800 0.211 0.000 0.915 54 D HN 0.114 nan 8.370 nan 0.000 0.526 55 I N 0.289 120.884 120.570 0.042 0.000 2.354 55 I HA 0.117 4.290 4.170 0.005 0.000 0.292 55 I C 0.449 176.569 176.117 0.006 0.000 0.989 55 I CA -0.288 61.028 61.300 0.025 0.000 1.188 55 I CB 2.055 40.089 38.000 0.056 0.000 1.342 55 I HN -0.393 nan 8.210 nan 0.000 0.457 56 T N 5.064 119.616 114.554 -0.004 0.000 2.869 56 T HA 0.532 4.885 4.350 0.005 0.000 0.295 56 T C 0.741 175.434 174.700 -0.011 0.000 0.987 56 T CA 0.790 62.883 62.100 -0.012 0.000 1.109 56 T CB 0.931 69.788 68.868 -0.017 0.000 0.932 56 T HN 1.043 nan 8.240 nan 0.000 0.518 57 G N 3.077 111.870 108.800 -0.012 0.000 2.531 57 G HA2 -0.258 3.705 3.960 0.005 0.000 0.274 57 G HA3 -0.258 3.705 3.960 0.005 0.000 0.274 57 G C 0.288 175.185 174.900 -0.006 0.000 1.159 57 G CA 0.158 45.251 45.100 -0.011 0.000 0.969 57 G HN 1.075 nan 8.290 nan 0.000 0.554 58 T N 1.081 115.633 114.554 -0.003 0.000 2.767 58 T HA 0.617 4.970 4.350 0.005 0.000 0.284 58 T C 0.729 175.438 174.700 0.015 0.000 0.973 58 T CA -0.443 61.659 62.100 0.004 0.000 0.996 58 T CB 0.315 69.183 68.868 -0.000 0.000 0.927 58 T HN 0.705 nan 8.240 nan 0.000 0.456 59 L N 4.121 125.364 121.223 0.033 0.000 2.464 59 L HA 0.255 4.598 4.340 0.005 0.000 0.264 59 L C 2.060 178.955 176.870 0.042 0.000 1.199 59 L CA -0.441 54.437 54.840 0.062 0.000 0.818 59 L CB 0.767 42.897 42.059 0.119 0.000 1.102 59 L HN 0.841 nan 8.230 nan 0.000 0.473 60 S N 1.024 116.745 115.700 0.035 0.000 2.406 60 S HA -0.091 4.382 4.470 0.005 0.000 0.228 60 S C 0.802 175.414 174.600 0.020 0.000 1.020 60 S CA 0.917 59.124 58.200 0.012 0.000 0.965 60 S CB -0.055 63.139 63.200 -0.010 0.000 0.798 60 S HN 0.763 nan 8.310 nan 0.000 0.488 61 N N 0.537 119.262 118.700 0.042 0.000 2.707 61 N HA 0.383 5.126 4.740 0.005 0.000 0.249 61 N C -2.722 172.839 175.510 0.086 0.000 1.299 61 N CA -1.828 51.250 53.050 0.046 0.000 0.769 61 N CB 1.717 40.220 38.487 0.027 0.000 1.236 61 N HN 0.055 nan 8.380 nan 0.000 0.524 62 P HA 0.034 nan 4.420 nan 0.000 0.233 62 P C 0.692 178.040 177.300 0.080 0.000 1.167 62 P CA 0.736 63.890 63.100 0.089 0.000 0.770 62 P CB 0.647 32.377 31.700 0.050 0.000 0.837 63 E N -0.089 120.149 120.200 0.063 0.000 2.046 63 E HA -0.001 4.352 4.350 0.005 0.000 0.190 63 E C 0.471 177.114 176.600 0.072 0.000 0.982 63 E CA 0.960 57.392 56.400 0.054 0.000 0.800 63 E CB -0.187 29.535 29.700 0.036 0.000 0.756 63 E HN 0.130 nan 8.360 nan 0.000 0.449 64 V N 2.529 122.492 119.914 0.082 0.000 2.325 64 V HA 0.167 4.290 4.120 0.005 0.000 0.280 64 V C -0.704 175.466 176.094 0.128 0.000 1.016 64 V CA -0.754 61.600 62.300 0.090 0.000 0.818 64 V CB 0.710 32.561 31.823 0.047 0.000 1.019 64 V HN 0.038 nan 8.190 nan 0.000 0.434 65 F N 5.317 125.283 119.950 0.026 0.000 2.471 65 F HA 0.380 4.911 4.527 0.006 0.000 0.365 65 F C 0.540 176.372 175.800 0.053 0.000 1.095 65 F CA -0.048 57.975 58.000 0.038 0.000 1.174 65 F CB 0.398 39.426 39.000 0.047 0.000 1.105 65 F HN 0.521 nan 8.300 nan 0.000 0.535 66 N N 6.194 124.520 118.700 -0.623 0.000 2.511 66 N HA 0.002 4.745 4.740 0.005 0.000 0.249 66 N C 0.540 175.586 175.510 -0.773 0.000 0.971 66 N CA -0.295 52.447 53.050 -0.514 0.000 0.938 66 N CB 0.379 38.727 38.487 -0.232 0.000 1.131 66 N HN 0.784 nan 8.380 nan 0.000 0.505 67 Y N 3.924 123.745 120.300 -0.798 0.000 2.128 67 Y HA -0.097 4.455 4.550 0.005 0.000 0.284 67 Y C 2.005 177.773 175.900 -0.221 0.000 1.154 67 Y CA 2.545 60.334 58.100 -0.518 0.000 1.149 67 Y CB -0.366 38.034 38.460 -0.099 0.000 0.976 67 Y HN 0.602 nan 8.280 nan 0.000 0.505 68 G N -0.523 108.233 108.800 -0.073 0.000 2.459 68 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 68 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 68 G C 1.729 176.574 174.900 -0.090 0.000 1.183 68 G CA 1.752 46.823 45.100 -0.049 0.000 0.776 68 G HN 0.365 nan 8.290 nan 0.000 0.552 69 V N 0.762 120.616 119.914 -0.100 0.000 2.343 69 V HA -0.139 3.984 4.120 0.005 0.000 0.247 69 V C 2.824 178.862 176.094 -0.094 0.000 1.051 69 V CA 2.053 64.321 62.300 -0.054 0.000 1.036 69 V CB -0.362 31.421 31.823 -0.068 0.000 0.654 69 V HN 0.325 nan 8.190 nan 0.000 0.451 70 E N 0.627 120.707 120.200 -0.199 0.000 2.106 70 E HA -0.161 4.192 4.350 0.005 0.000 0.192 70 E C 2.448 178.969 176.600 -0.131 0.000 0.984 70 E CA 1.957 58.271 56.400 -0.143 0.000 0.806 70 E CB -0.538 29.097 29.700 -0.109 0.000 0.750 70 E HN 0.831 nan 8.360 nan 0.000 0.458 71 T N -1.793 112.610 114.554 -0.253 0.000 2.857 71 T HA -0.140 4.213 4.350 0.005 0.000 0.266 71 T C 1.939 176.631 174.700 -0.013 0.000 1.048 71 T CA 1.367 63.341 62.100 -0.209 0.000 1.139 71 T CB -0.528 68.080 68.868 -0.434 0.000 0.874 71 T HN 0.321 nan 8.240 nan 0.000 0.455 72 H N 0.855 119.851 119.070 -0.123 0.000 2.319 72 H HA -0.114 4.446 4.556 0.005 0.000 0.299 72 H C 2.501 177.830 175.328 0.002 0.000 1.092 72 H CA 1.702 57.711 56.048 -0.065 0.000 1.302 72 H CB 0.008 29.716 29.762 -0.090 0.000 1.373 72 H HN 0.401 nan 8.280 nan 0.000 0.497 73 E N 0.820 120.972 120.200 -0.080 0.000 2.077 73 E HA -0.104 4.249 4.350 0.005 0.000 0.193 73 E C 2.238 178.805 176.600 -0.056 0.000 0.989 73 E CA 1.379 57.699 56.400 -0.134 0.000 0.800 73 E CB -0.432 29.202 29.700 -0.110 0.000 0.746 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 A N -0.524 122.284 122.820 -0.019 0.000 1.969 74 A HA -0.163 4.160 4.320 0.005 0.000 0.218 74 A C 2.180 179.764 177.584 0.000 0.000 1.169 74 A CA 1.465 53.493 52.037 -0.015 0.000 0.635 74 A CB -0.942 18.052 19.000 -0.010 0.000 0.810 74 A HN 0.513 nan 8.150 nan 0.000 0.445 75 Y N 1.046 121.320 120.300 -0.043 0.000 2.114 75 Y HA -0.211 4.343 4.550 0.005 0.000 0.284 75 Y C 2.236 178.126 175.900 -0.016 0.000 1.143 75 Y CA 2.299 60.389 58.100 -0.017 0.000 1.135 75 Y CB -0.161 38.315 38.460 0.026 0.000 0.980 75 Y HN 0.235 nan 8.280 nan 0.000 0.499 76 K N -0.508 119.871 120.400 -0.034 0.000 2.103 76 K HA -0.180 4.143 4.320 0.005 0.000 0.207 76 K C 1.557 178.064 176.600 -0.155 0.000 1.048 76 K CA 1.348 57.565 56.287 -0.116 0.000 0.930 76 K CB -0.184 32.275 32.500 -0.069 0.000 0.716 76 K HN 0.432 nan 8.250 nan 0.000 0.444 77 Q N 0.536 120.262 119.800 -0.125 0.000 2.320 77 Q HA 0.082 4.425 4.340 0.005 0.000 0.201 77 Q C -0.348 175.583 176.000 -0.114 0.000 0.910 77 Q CA 0.021 55.762 55.803 -0.103 0.000 0.946 77 Q CB 0.398 29.092 28.738 -0.073 0.000 1.062 77 Q HN 0.235 nan 8.270 nan 0.000 0.503 78 R N 0.058 120.457 120.500 -0.169 0.000 3.405 78 R HA -0.133 4.210 4.340 0.005 0.000 0.258 78 R C -0.174 176.070 176.300 -0.093 0.000 1.030 78 R CA 0.724 56.730 56.100 -0.156 0.000 0.691 78 R CB -2.573 27.643 30.300 -0.140 0.000 1.093 78 R HN 0.080 nan 8.270 nan 0.000 0.448 79 S N -0.261 115.395 115.700 -0.072 0.000 2.651 79 S HA 0.254 4.727 4.470 0.005 0.000 0.246 79 S C 0.463 175.047 174.600 -0.028 0.000 1.039 79 S CA -0.568 57.606 58.200 -0.043 0.000 1.013 79 S CB 0.452 63.632 63.200 -0.034 0.000 0.861 79 S HN 0.208 nan 8.310 nan 0.000 0.485 80 L N 2.119 123.326 121.223 -0.027 0.000 2.418 80 L HA 0.521 4.864 4.340 0.005 0.000 0.265 80 L C 0.874 177.735 176.870 -0.014 0.000 1.143 80 L CA -0.736 54.098 54.840 -0.009 0.000 0.809 80 L CB 0.487 42.554 42.059 0.013 0.000 1.124 80 L HN 0.304 nan 8.230 nan 0.000 0.456 81 A N 1.372 124.186 122.820 -0.010 0.000 2.520 81 A HA 0.086 4.409 4.320 0.005 0.000 0.235 81 A C 1.296 178.869 177.584 -0.018 0.000 1.065 81 A CA 0.391 52.418 52.037 -0.017 0.000 0.764 81 A CB 0.209 19.195 19.000 -0.023 0.000 1.002 81 A HN 0.929 nan 8.150 nan 0.000 0.502 82 S N 0.929 116.621 115.700 -0.014 0.000 2.419 82 S HA -0.195 4.278 4.470 0.005 0.000 0.233 82 S C 1.273 175.880 174.600 0.011 0.000 1.016 82 S CA 1.344 59.541 58.200 -0.004 0.000 0.974 82 S CB -0.437 62.764 63.200 0.001 0.000 0.786 82 S HN 0.877 nan 8.310 nan 0.000 0.492 83 D N 2.280 122.682 120.400 0.003 0.000 2.144 83 D HA -0.118 4.525 4.640 0.005 0.000 0.200 83 D C 1.895 178.243 176.300 0.080 0.000 0.978 83 D CA 0.951 54.973 54.000 0.036 0.000 0.833 83 D CB -0.640 40.134 40.800 -0.043 0.000 0.961 83 D HN 0.541 nan 8.370 nan 0.000 0.470 84 I N 1.267 121.846 120.570 0.015 0.000 2.202 84 I HA -0.231 3.942 4.170 0.005 0.000 0.242 84 I C 2.664 178.741 176.117 -0.067 0.000 1.091 84 I CA 1.869 63.162 61.300 -0.012 0.000 1.368 84 I CB -0.602 37.379 38.000 -0.033 0.000 1.058 84 I HN 0.177 nan 8.210 nan 0.000 0.410 85 T N -2.523 112.001 114.554 -0.049 0.000 2.951 85 T HA -0.128 4.225 4.350 0.005 0.000 0.268 85 T C 1.492 176.170 174.700 -0.038 0.000 1.073 85 T CA 1.088 63.146 62.100 -0.070 0.000 1.134 85 T CB -0.395 68.448 68.868 -0.042 0.000 0.884 85 T HN 0.169 nan 8.240 nan 0.000 0.479 86 D N 1.488 121.895 120.400 0.012 0.000 2.123 86 D HA -0.087 4.556 4.640 0.005 0.000 0.196 86 D C 2.333 178.673 176.300 0.067 0.000 0.992 86 D CA 1.062 55.092 54.000 0.050 0.000 0.833 86 D CB -0.158 40.693 40.800 0.084 0.000 0.954 86 D HN 0.437 nan 8.370 nan 0.000 0.455 87 E N 0.515 120.754 120.200 0.065 0.000 2.107 87 E HA -0.095 4.258 4.350 0.005 0.000 0.191 87 E C 2.148 178.752 176.600 0.007 0.000 0.982 87 E CA 0.466 56.925 56.400 0.098 0.000 0.809 87 E CB -0.219 29.514 29.700 0.054 0.000 0.756 87 E HN 0.500 nan 8.360 nan 0.000 0.459 88 Q N 0.705 120.384 119.800 -0.201 0.000 2.124 88 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 88 Q C 2.123 178.102 176.000 -0.034 0.000 0.977 88 Q CA 1.104 56.623 55.803 -0.474 0.000 0.850 88 Q CB -0.098 28.055 28.738 -0.975 0.000 0.901 88 Q HN 0.187 nan 8.270 nan 0.000 0.429 89 K N 0.980 121.390 120.400 0.018 0.000 2.032 89 K HA -0.179 4.144 4.320 0.005 0.000 0.209 89 K C 2.025 178.711 176.600 0.143 0.000 1.048 89 K CA 1.380 57.727 56.287 0.099 0.000 0.927 89 K CB -0.053 32.486 32.500 0.065 0.000 0.712 89 K HN 0.087 nan 8.250 nan 0.000 0.441 90 K N 0.464 120.951 120.400 0.146 0.000 2.057 90 K HA -0.115 4.208 4.320 0.005 0.000 0.207 90 K C 2.088 178.822 176.600 0.223 0.000 1.049 90 K CA 1.264 57.653 56.287 0.170 0.000 0.931 90 K CB -0.111 32.496 32.500 0.178 0.000 0.714 90 K HN -0.057 nan 8.250 nan 0.000 0.440 91 V N 1.233 121.333 119.914 0.309 0.000 2.358 91 V HA -0.207 3.916 4.120 0.005 0.000 0.246 91 V C 2.373 178.673 176.094 0.343 0.000 1.047 91 V CA 1.583 64.125 62.300 0.403 0.000 1.035 91 V CB -0.446 31.733 31.823 0.594 0.000 0.658 91 V HN 0.296 nan 8.190 nan 0.000 0.452 92 R N 0.288 121.010 120.500 0.370 0.000 2.105 92 R HA -0.206 4.137 4.340 0.005 0.000 0.239 92 R C 2.089 178.484 176.300 0.158 0.000 1.135 92 R CA 2.038 58.297 56.100 0.265 0.000 0.967 92 R CB -0.126 30.359 30.300 0.307 0.000 0.861 92 R HN 0.607 nan 8.270 nan 0.000 0.442 93 E N -0.298 119.995 120.200 0.156 0.000 2.385 93 E HA 0.099 4.452 4.350 0.005 0.000 0.194 93 E C -0.051 176.615 176.600 0.110 0.000 1.013 93 E CA 0.181 56.647 56.400 0.110 0.000 0.866 93 E CB 0.411 30.168 29.700 0.096 0.000 0.832 93 E HN 0.365 nan 8.360 nan 0.000 0.500 94 A N 1.429 124.337 122.820 0.147 0.000 2.425 94 A HA 0.015 4.338 4.320 0.005 0.000 0.249 94 A C 0.422 178.106 177.584 0.167 0.000 1.084 94 A CA -0.186 51.947 52.037 0.160 0.000 0.781 94 A CB 0.361 19.474 19.000 0.189 0.000 1.019 94 A HN 0.037 nan 8.150 nan 0.000 0.490 95 D N 0.312 120.823 120.400 0.185 0.000 2.271 95 D HA 0.078 4.721 4.640 0.005 0.000 0.206 95 D C -0.138 176.343 176.300 0.302 0.000 0.967 95 D CA 0.910 55.043 54.000 0.222 0.000 0.867 95 D CB 0.300 41.224 40.800 0.207 0.000 0.960 95 D HN 0.361 nan 8.370 nan 0.000 0.509 96 L N 0.981 122.381 121.223 0.295 0.000 2.438 96 L HA 0.330 4.673 4.340 0.005 0.000 0.270 96 L C -1.441 175.497 176.870 0.114 0.000 0.972 96 L CA -0.673 54.284 54.840 0.195 0.000 0.831 96 L CB 2.396 44.498 42.059 0.072 0.000 1.273 96 L HN -0.364 nan 8.230 nan 0.000 0.405 97 V N 6.447 126.395 119.914 0.057 0.000 2.384 97 V HA 0.491 4.614 4.120 0.005 0.000 0.287 97 V C 0.079 175.968 176.094 -0.341 0.000 1.020 97 V CA -0.364 61.838 62.300 -0.163 0.000 0.850 97 V CB 1.424 33.146 31.823 -0.168 0.000 0.987 97 V HN 0.616 nan 8.190 nan 0.000 0.436 98 I N 5.134 125.484 120.570 -0.366 0.000 2.336 98 I HA 0.440 4.613 4.170 0.005 0.000 0.292 98 I C -0.770 175.053 176.117 -0.490 0.000 0.991 98 I CA -0.191 60.958 61.300 -0.251 0.000 1.227 98 I CB 1.276 39.260 38.000 -0.026 0.000 1.366 98 I HN 0.430 nan 8.210 nan 0.000 0.466 99 F N 4.723 124.667 119.950 -0.010 0.000 2.405 99 F HA 0.413 4.943 4.527 0.004 0.000 0.355 99 F C 0.286 176.189 175.800 0.171 0.000 1.121 99 F CA -0.622 57.400 58.000 0.038 0.000 1.112 99 F CB 1.116 40.132 39.000 0.028 0.000 1.126 99 F HN 0.358 nan 8.300 nan 0.000 0.481 100 Q N 5.848 125.825 119.800 0.295 0.000 2.341 100 Q HA 0.626 4.969 4.340 0.005 0.000 0.268 100 Q C -1.525 174.652 176.000 0.294 0.000 1.013 100 Q CA -0.576 55.344 55.803 0.194 0.000 0.798 100 Q CB 0.886 29.740 28.738 0.194 0.000 1.253 100 Q HN 0.535 nan 8.270 nan 0.000 0.457 101 F N 1.563 121.490 119.950 -0.039 0.000 2.703 101 F HA 0.787 5.316 4.527 0.004 0.000 0.308 101 F C -2.902 172.859 175.800 -0.065 0.000 1.126 101 F CA -2.355 55.598 58.000 -0.078 0.000 0.959 101 F CB 1.180 40.102 39.000 -0.129 0.000 1.297 101 F HN 0.281 nan 8.300 nan 0.000 0.441 102 P HA 0.186 nan 4.420 nan 0.000 0.280 102 P C -0.726 176.642 177.300 0.113 0.000 1.244 102 P CA -0.146 62.972 63.100 0.031 0.000 0.784 102 P CB 1.787 33.584 31.700 0.161 0.000 0.913 103 L N 4.828 126.081 121.223 0.050 0.000 2.534 103 L HA 0.111 4.454 4.340 0.005 0.000 0.271 103 L C -0.766 176.275 176.870 0.286 0.000 1.178 103 L CA 0.486 55.390 54.840 0.107 0.000 0.907 103 L CB -1.067 40.897 42.059 -0.157 0.000 1.164 103 L HN 0.243 nan 8.230 nan 0.000 0.482 104 Y N 4.991 125.329 120.300 0.062 0.000 2.338 104 Y HA 0.255 4.808 4.550 0.005 0.000 0.328 104 Y C -0.634 175.333 175.900 0.112 0.000 0.965 104 Y CA -1.550 56.534 58.100 -0.027 0.000 1.208 104 Y CB 0.547 39.041 38.460 0.056 0.000 1.132 104 Y HN 0.680 nan 8.280 nan 0.000 0.469 105 W N 5.012 126.454 121.300 0.237 0.000 5.963 105 W HA -0.268 4.395 4.660 0.004 0.000 0.400 105 W C -0.017 176.684 176.519 0.304 0.000 1.530 105 W CA 0.047 57.503 57.345 0.185 0.000 1.004 105 W CB -1.870 27.643 29.460 0.090 0.000 2.706 105 W HN 0.577 nan 8.180 nan 0.000 1.495 106 F N -1.285 118.736 119.950 0.118 0.000 3.057 106 F HA -0.325 4.205 4.527 0.005 0.000 0.287 106 F C 0.993 176.824 175.800 0.052 0.000 0.834 106 F CA 1.343 59.315 58.000 -0.047 0.000 1.147 106 F CB -1.954 37.151 39.000 0.176 0.000 1.245 106 F HN 0.176 nan 8.300 nan 0.000 0.509 107 S N -1.800 114.052 115.700 0.255 0.000 2.755 107 S HA 0.787 5.260 4.470 0.005 0.000 0.286 107 S C -0.620 174.078 174.600 0.163 0.000 1.207 107 S CA -0.214 58.126 58.200 0.233 0.000 0.892 107 S CB 1.032 64.369 63.200 0.229 0.000 1.240 107 S HN 0.728 nan 8.310 nan 0.000 0.525 108 V N 0.964 120.847 119.914 -0.052 0.000 2.785 108 V HA 0.679 4.802 4.120 0.005 0.000 0.300 108 V C -2.681 173.342 176.094 -0.119 0.000 1.062 108 V CA -1.956 60.150 62.300 -0.324 0.000 1.029 108 V CB 0.018 31.461 31.823 -0.634 0.000 1.024 108 V HN 0.695 nan 8.190 nan 0.000 0.477 109 P HA 0.163 nan 4.420 nan 0.000 0.266 109 P C 0.787 178.056 177.300 -0.052 0.000 1.195 109 P CA 0.573 63.551 63.100 -0.203 0.000 0.768 109 P CB 0.725 32.093 31.700 -0.552 0.000 0.838 110 A N 3.791 126.669 122.820 0.097 0.000 1.997 110 A HA -0.235 4.088 4.320 0.005 0.000 0.221 110 A C 2.020 179.613 177.584 0.015 0.000 1.172 110 A CA 1.669 53.746 52.037 0.068 0.000 0.645 110 A CB -1.536 17.531 19.000 0.112 0.000 0.813 110 A HN 0.673 nan 8.150 nan 0.000 0.454 111 I N -1.315 119.222 120.570 -0.055 0.000 2.286 111 I HA -0.204 3.969 4.170 0.005 0.000 0.248 111 I C 2.158 178.242 176.117 -0.055 0.000 1.115 111 I CA 1.348 62.590 61.300 -0.096 0.000 1.392 111 I CB 0.020 37.772 38.000 -0.414 0.000 1.065 111 I HN 0.374 nan 8.210 nan 0.000 0.418 112 L N 0.846 121.976 121.223 -0.155 0.000 2.131 112 L HA -0.110 4.233 4.340 0.005 0.000 0.206 112 L C 2.264 179.113 176.870 -0.035 0.000 1.087 112 L CA 1.715 56.461 54.840 -0.156 0.000 0.767 112 L CB -0.906 40.961 42.059 -0.321 0.000 0.917 112 L HN 0.065 nan 8.230 nan 0.000 0.441 113 K N 0.087 120.457 120.400 -0.049 0.000 2.103 113 K HA -0.080 4.243 4.320 0.005 0.000 0.207 113 K C 1.943 178.597 176.600 0.091 0.000 1.048 113 K CA 1.721 58.008 56.287 0.001 0.000 0.930 113 K CB -1.020 31.481 32.500 0.002 0.000 0.716 113 K HN 0.391 nan 8.250 nan 0.000 0.444 114 G N -1.016 107.867 108.800 0.138 0.000 2.511 114 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 114 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 114 G C 1.414 176.539 174.900 0.375 0.000 1.133 114 G CA 0.426 45.647 45.100 0.202 0.000 0.792 114 G HN 0.492 nan 8.290 nan 0.000 0.539 115 W N 1.278 122.679 121.300 0.169 0.000 2.333 115 W HA -0.148 4.514 4.660 0.004 0.000 0.316 115 W C 2.655 179.231 176.519 0.095 0.000 1.215 115 W CA 1.955 59.323 57.345 0.039 0.000 1.278 115 W CB -0.071 29.203 29.460 -0.310 0.000 1.154 115 W HN 0.181 nan 8.180 nan 0.000 0.486 116 M N 0.205 120.050 119.600 0.408 0.000 2.080 116 M HA -0.248 4.235 4.480 0.005 0.000 0.260 116 M C 1.680 178.038 176.300 0.096 0.000 1.068 116 M CA 2.107 57.553 55.300 0.245 0.000 1.109 116 M CB -0.807 31.891 32.600 0.163 0.000 1.342 116 M HN -0.116 nan 8.290 nan 0.000 0.405 117 D N 0.012 120.469 120.400 0.095 0.000 2.104 117 D HA -0.120 4.523 4.640 0.005 0.000 0.194 117 D C 2.169 178.542 176.300 0.121 0.000 0.994 117 D CA 1.328 55.372 54.000 0.072 0.000 0.830 117 D CB -0.209 40.605 40.800 0.023 0.000 0.959 117 D HN 0.358 nan 8.370 nan 0.000 0.452 118 R N -0.032 120.537 120.500 0.114 0.000 2.156 118 R HA 0.093 4.436 4.340 0.005 0.000 0.207 118 R C 2.310 178.625 176.300 0.024 0.000 1.040 118 R CA 0.224 56.416 56.100 0.152 0.000 1.013 118 R CB 0.065 30.453 30.300 0.147 0.000 0.931 118 R HN 0.086 nan 8.270 nan 0.000 0.465 119 V N 1.666 121.484 119.914 -0.160 0.000 2.407 119 V HA -0.078 4.045 4.120 0.005 0.000 0.245 119 V C 1.514 177.507 176.094 -0.169 0.000 1.041 119 V CA 1.128 63.208 62.300 -0.367 0.000 1.040 119 V CB -0.182 31.030 31.823 -1.017 0.000 0.671 119 V HN 0.212 nan 8.190 nan 0.000 0.455 120 L N 2.387 123.607 121.223 -0.005 0.000 2.583 120 L HA 0.179 4.522 4.340 0.005 0.000 0.239 120 L C 0.612 177.633 176.870 0.251 0.000 1.347 120 L CA -0.575 54.400 54.840 0.226 0.000 1.246 120 L CB -0.743 41.467 42.059 0.252 0.000 1.496 120 L HN 0.503 nan 8.230 nan 0.000 0.413 121 C N -1.160 118.210 119.300 0.118 0.000 2.480 121 C HA 0.378 4.841 4.460 0.005 0.000 0.358 121 C C 0.654 175.449 174.990 -0.325 0.000 1.309 121 C CA -0.955 58.062 59.018 -0.001 0.000 2.465 121 C CB 0.847 28.550 27.740 -0.062 0.000 2.379 121 C HN 0.697 nan 8.230 nan 0.000 0.642 122 Q N 0.528 119.964 119.800 -0.607 0.000 2.364 122 Q HA 0.436 4.779 4.340 0.005 0.000 0.267 122 Q C 1.310 176.856 176.000 -0.758 0.000 0.999 122 Q CA 1.276 56.305 55.803 -1.290 0.000 0.886 122 Q CB 0.443 28.458 28.738 -1.206 0.000 1.243 122 Q HN 1.628 nan 8.270 nan 0.000 0.415 123 G N 3.035 111.419 108.800 -0.692 0.000 2.383 123 G HA2 -0.369 3.594 3.960 0.005 0.000 0.229 123 G HA3 -0.369 3.594 3.960 0.005 0.000 0.229 123 G C 0.300 174.860 174.900 -0.567 0.000 1.089 123 G CA 0.408 45.312 45.100 -0.326 0.000 0.640 123 G HN 0.688 nan 8.290 nan 0.000 0.510 124 F N 2.004 121.336 119.950 -1.030 0.000 2.222 124 F HA 0.619 5.150 4.527 0.007 0.000 0.285 124 F C 2.528 178.123 175.800 -0.341 0.000 1.068 124 F CA 2.222 59.751 58.000 -0.785 0.000 1.265 124 F CB -0.292 38.235 39.000 -0.789 0.000 1.087 124 F HN 0.364 nan 8.300 nan 0.000 0.511 125 A N -0.728 121.860 122.820 -0.387 0.000 2.063 125 A HA 0.293 4.616 4.320 0.005 0.000 0.211 125 A C -0.147 177.414 177.584 -0.038 0.000 1.177 125 A CA 0.680 52.566 52.037 -0.251 0.000 0.759 125 A CB -0.675 18.425 19.000 0.168 0.000 0.857 125 A HN 0.493 nan 8.150 nan 0.000 0.468 126 F N -3.489 116.358 119.950 -0.173 0.000 2.711 126 F HA 0.810 5.339 4.527 0.004 0.000 0.313 126 F C -1.440 174.284 175.800 -0.127 0.000 1.141 126 F CA -1.499 56.415 58.000 -0.143 0.000 0.941 126 F CB 0.692 39.644 39.000 -0.080 0.000 1.349 126 F HN -0.125 nan 8.300 nan 0.000 0.464 127 D N 0.119 120.527 120.400 0.013 0.000 2.744 127 D HA 0.594 5.237 4.640 0.005 0.000 0.304 127 D C -1.483 174.963 176.300 0.243 0.000 1.179 127 D CA -0.426 53.542 54.000 -0.053 0.000 1.024 127 D CB 2.883 43.637 40.800 -0.077 0.000 1.453 127 D HN 0.665 nan 8.370 nan 0.000 0.529 128 I N 2.569 123.242 120.570 0.173 0.000 2.466 128 I HA 0.263 4.436 4.170 0.005 0.000 0.279 128 I C -1.886 174.328 176.117 0.161 0.000 1.033 128 I CA -1.332 60.130 61.300 0.269 0.000 1.123 128 I CB 1.640 39.771 38.000 0.218 0.000 1.237 128 I HN 0.130 nan 8.210 nan 0.000 0.460 129 P HA 0.510 nan 4.420 nan 0.000 0.277 129 P C 0.184 177.513 177.300 0.047 0.000 1.271 129 P CA -0.243 62.916 63.100 0.098 0.000 0.795 129 P CB 1.246 32.939 31.700 -0.012 0.000 1.101 130 G N 0.055 108.797 108.800 -0.097 0.000 2.756 130 G HA2 0.201 4.164 3.960 0.005 0.000 0.151 130 G HA3 0.201 4.164 3.960 0.005 0.000 0.151 130 G C -0.649 174.219 174.900 -0.053 0.000 1.071 130 G CA -0.372 44.673 45.100 -0.091 0.000 0.881 130 G HN 0.652 nan 8.290 nan 0.000 0.517 131 F N -1.956 117.807 119.950 -0.312 0.000 2.715 131 F HA 0.837 5.370 4.527 0.010 0.000 0.318 131 F C 0.710 176.186 175.800 -0.540 0.000 1.141 131 F CA -1.713 55.874 58.000 -0.689 0.000 0.950 131 F CB 0.490 38.651 39.000 -1.399 0.000 1.374 131 F HN 0.406 nan 8.300 nan 0.000 0.477 132 Y N -0.594 119.440 120.300 -0.445 0.000 2.877 132 Y HA -0.355 4.200 4.550 0.007 0.000 0.467 132 Y C 1.743 177.552 175.900 -0.151 0.000 1.184 132 Y CA 1.448 59.319 58.100 -0.382 0.000 2.567 132 Y CB -1.829 36.357 38.460 -0.456 0.000 1.217 132 Y HN 0.727 nan 8.280 nan 0.000 0.629 133 D N -0.257 120.217 120.400 0.124 0.000 2.263 133 D HA -0.042 4.601 4.640 0.005 0.000 0.208 133 D C 1.578 177.865 176.300 -0.021 0.000 0.971 133 D CA 1.598 55.658 54.000 0.099 0.000 0.867 133 D CB -0.400 40.454 40.800 0.089 0.000 0.929 133 D HN 0.361 nan 8.370 nan 0.000 0.492 134 S N -0.106 115.529 115.700 -0.109 0.000 2.605 134 S HA 0.217 4.690 4.470 0.005 0.000 0.217 134 S C 1.176 175.687 174.600 -0.148 0.000 0.958 134 S CA -0.170 57.945 58.200 -0.141 0.000 0.919 134 S CB 0.327 63.408 63.200 -0.198 0.000 0.780 134 S HN 0.274 nan 8.310 nan 0.000 0.507 135 G N 0.935 109.647 108.800 -0.147 0.000 2.630 135 G HA2 0.251 4.214 3.960 0.005 0.000 0.236 135 G HA3 0.251 4.214 3.960 0.005 0.000 0.236 135 G C 0.627 175.437 174.900 -0.150 0.000 1.248 135 G CA -0.476 44.537 45.100 -0.146 0.000 0.844 135 G HN 0.399 nan 8.290 nan 0.000 0.588 136 L N 0.520 121.641 121.223 -0.171 0.000 2.552 136 L HA 0.104 4.447 4.340 0.005 0.000 0.227 136 L C 1.736 178.425 176.870 -0.301 0.000 1.146 136 L CA 0.390 55.096 54.840 -0.223 0.000 0.858 136 L CB -0.209 41.688 42.059 -0.270 0.000 0.969 136 L HN 0.408 nan 8.230 nan 0.000 0.451 137 L N 0.300 121.307 121.223 -0.360 0.000 2.741 137 L HA 0.111 4.454 4.340 0.005 0.000 0.237 137 L C 0.846 177.476 176.870 -0.399 0.000 1.178 137 L CA -0.304 54.237 54.840 -0.499 0.000 0.973 137 L CB -0.300 41.245 42.059 -0.857 0.000 1.255 137 L HN 0.357 nan 8.230 nan 0.000 0.498 138 Q N 0.046 119.706 119.800 -0.233 0.000 2.361 138 Q HA 0.314 4.657 4.340 0.005 0.000 0.276 138 Q C 1.012 176.954 176.000 -0.098 0.000 1.022 138 Q CA 0.544 56.267 55.803 -0.132 0.000 0.898 138 Q CB 0.631 29.317 28.738 -0.087 0.000 1.246 138 Q HN 0.255 nan 8.270 nan 0.000 0.410 139 G N 1.493 110.267 108.800 -0.044 0.000 2.199 139 G HA2 -0.268 3.695 3.960 0.005 0.000 0.254 139 G HA3 -0.268 3.695 3.960 0.005 0.000 0.254 139 G C -0.161 174.754 174.900 0.026 0.000 0.982 139 G CA 0.261 45.356 45.100 -0.008 0.000 0.632 139 G HN 0.566 nan 8.290 nan 0.000 0.529 140 K N -0.182 120.221 120.400 0.005 0.000 2.123 140 K HA 0.774 5.097 4.320 0.005 0.000 0.248 140 K C 0.017 176.788 176.600 0.286 0.000 0.969 140 K CA -0.676 55.682 56.287 0.118 0.000 0.882 140 K CB 1.504 34.009 32.500 0.007 0.000 1.080 140 K HN 0.146 nan 8.250 nan 0.000 0.441 141 L N 1.240 122.668 121.223 0.342 0.000 2.334 141 L HA 0.661 5.004 4.340 0.005 0.000 0.273 141 L C -0.542 176.493 176.870 0.274 0.000 1.013 141 L CA -0.798 54.204 54.840 0.270 0.000 0.816 141 L CB 1.934 44.077 42.059 0.140 0.000 1.278 141 L HN 0.712 nan 8.230 nan 0.000 0.431 142 A N 3.325 126.213 122.820 0.113 0.000 2.454 142 A HA 0.891 5.214 4.320 0.005 0.000 0.302 142 A C -1.524 176.063 177.584 0.005 0.000 1.079 142 A CA -0.493 51.510 52.037 -0.056 0.000 0.731 142 A CB 1.990 20.770 19.000 -0.367 0.000 1.299 142 A HN 0.669 nan 8.150 nan 0.000 0.413 143 L N 1.912 123.172 121.223 0.061 0.000 2.505 143 L HA 0.528 4.871 4.340 0.005 0.000 0.266 143 L C -1.760 175.208 176.870 0.164 0.000 0.954 143 L CA -0.647 54.240 54.840 0.078 0.000 0.852 143 L CB 1.609 43.711 42.059 0.072 0.000 1.282 143 L HN 0.719 nan 8.230 nan 0.000 0.403 144 L N 3.694 124.993 121.223 0.127 0.000 2.278 144 L HA 0.363 4.706 4.340 0.005 0.000 0.287 144 L C 0.333 177.152 176.870 -0.085 0.000 1.072 144 L CA -0.041 54.898 54.840 0.166 0.000 0.819 144 L CB 1.454 43.634 42.059 0.203 0.000 1.176 144 L HN 0.550 nan 8.230 nan 0.000 0.435 145 S N 3.847 119.434 115.700 -0.188 0.000 2.434 145 S HA 0.461 4.934 4.470 0.005 0.000 0.318 145 S C -0.666 173.544 174.600 -0.651 0.000 1.062 145 S CA -0.543 57.341 58.200 -0.527 0.000 1.116 145 S CB 0.933 63.702 63.200 -0.718 0.000 0.977 145 S HN 0.387 nan 8.310 nan 0.000 0.480 146 V N 5.822 125.315 119.914 -0.701 0.000 2.604 146 V HA 0.838 4.961 4.120 0.005 0.000 0.305 146 V C -0.129 175.638 176.094 -0.546 0.000 1.043 146 V CA -0.315 61.465 62.300 -0.867 0.000 0.888 146 V CB 2.072 33.315 31.823 -0.968 0.000 0.995 146 V HN 0.955 nan 8.190 nan 0.000 0.429 147 T N 2.474 116.787 114.554 -0.403 0.000 2.859 147 T HA 0.751 5.104 4.350 0.005 0.000 0.281 147 T C -0.073 174.523 174.700 -0.172 0.000 1.005 147 T CA -0.029 61.956 62.100 -0.192 0.000 1.025 147 T CB 1.431 70.316 68.868 0.028 0.000 0.977 147 T HN 1.092 nan 8.240 nan 0.000 0.458 148 T N -0.804 113.672 114.554 -0.131 0.000 2.942 148 T HA 0.665 5.018 4.350 0.005 0.000 0.289 148 T C 1.358 176.088 174.700 0.051 0.000 1.044 148 T CA -0.346 61.732 62.100 -0.037 0.000 1.023 148 T CB 1.451 70.330 68.868 0.018 0.000 1.123 148 T HN 0.726 nan 8.240 nan 0.000 0.512 149 G N 0.059 108.908 108.800 0.082 0.000 2.426 149 G HA2 0.402 4.365 3.960 0.005 0.000 0.214 149 G HA3 0.402 4.365 3.960 0.005 0.000 0.214 149 G C 0.767 175.739 174.900 0.120 0.000 1.156 149 G CA 0.071 45.210 45.100 0.065 0.000 0.802 149 G HN 1.080 nan 8.290 nan 0.000 0.534 150 G N 0.041 108.983 108.800 0.237 0.000 2.572 150 G HA2 0.436 4.399 3.960 0.005 0.000 0.261 150 G HA3 0.436 4.399 3.960 0.005 0.000 0.261 150 G C 0.317 175.406 174.900 0.314 0.000 1.197 150 G CA 0.443 45.683 45.100 0.234 0.000 0.870 150 G HN 0.431 nan 8.290 nan 0.000 0.548 151 T N -2.117 112.514 114.554 0.129 0.000 2.902 151 T HA 0.516 4.869 4.350 0.005 0.000 0.280 151 T C 1.708 176.305 174.700 -0.171 0.000 0.992 151 T CA 0.240 62.355 62.100 0.025 0.000 1.015 151 T CB 1.553 70.384 68.868 -0.061 0.000 1.044 151 T HN 0.846 nan 8.240 nan 0.000 0.520 152 A N 0.344 122.751 122.820 -0.688 0.000 1.917 152 A HA -0.141 4.182 4.320 0.005 0.000 0.219 152 A C 2.270 179.558 177.584 -0.493 0.000 1.182 152 A CA 1.762 53.054 52.037 -1.241 0.000 0.633 152 A CB -1.054 17.239 19.000 -1.179 0.000 0.819 152 A HN 0.968 nan 8.150 nan 0.000 0.448 153 E N -0.153 119.870 120.200 -0.295 0.000 2.118 153 E HA -0.197 4.156 4.350 0.005 0.000 0.195 153 E C 1.978 178.487 176.600 -0.151 0.000 0.992 153 E CA 1.510 57.802 56.400 -0.180 0.000 0.804 153 E CB -0.275 29.346 29.700 -0.131 0.000 0.741 153 E HN 0.714 nan 8.360 nan 0.000 0.458 154 M N -0.703 118.797 119.600 -0.166 0.000 2.279 154 M HA -0.178 4.305 4.480 0.005 0.000 0.264 154 M C 0.713 176.825 176.300 -0.313 0.000 1.062 154 M CA 1.130 56.292 55.300 -0.230 0.000 1.099 154 M CB -0.102 32.328 32.600 -0.283 0.000 1.394 154 M HN 0.034 nan 8.290 nan 0.000 0.426 155 Y N 0.444 120.701 120.300 -0.071 0.000 2.811 155 Y HA 0.160 4.712 4.550 0.005 0.000 0.330 155 Y C 0.994 176.823 175.900 -0.119 0.000 1.081 155 Y CA -0.579 57.502 58.100 -0.032 0.000 1.408 155 Y CB -0.684 37.855 38.460 0.131 0.000 1.235 155 Y HN 0.089 nan 8.280 nan 0.000 0.529 156 T N -4.473 110.052 114.554 -0.048 0.000 2.937 156 T HA 0.296 4.649 4.350 0.005 0.000 0.283 156 T C 1.219 175.854 174.700 -0.109 0.000 1.012 156 T CA -0.990 61.053 62.100 -0.093 0.000 0.997 156 T CB 1.693 70.506 68.868 -0.093 0.000 1.136 156 T HN 0.105 nan 8.240 nan 0.000 0.551 157 K N 0.269 120.597 120.400 -0.120 0.000 2.152 157 K HA -0.096 4.227 4.320 0.005 0.000 0.206 157 K C 2.063 178.661 176.600 -0.003 0.000 1.048 157 K CA 1.847 58.093 56.287 -0.067 0.000 0.933 157 K CB -0.437 32.048 32.500 -0.026 0.000 0.721 157 K HN 0.856 nan 8.250 nan 0.000 0.447 158 T N -2.338 112.202 114.554 -0.022 0.000 3.069 158 T HA 0.161 4.514 4.350 0.005 0.000 0.252 158 T C 0.851 175.538 174.700 -0.022 0.000 1.053 158 T CA -0.322 61.771 62.100 -0.011 0.000 0.964 158 T CB 0.474 69.333 68.868 -0.015 0.000 1.005 158 T HN 0.104 nan 8.240 nan 0.000 0.532 159 G N 1.193 109.969 108.800 -0.041 0.000 2.616 159 G HA2 0.414 4.377 3.960 0.005 0.000 0.268 159 G HA3 0.414 4.377 3.960 0.005 0.000 0.268 159 G C 1.179 176.055 174.900 -0.040 0.000 1.213 159 G CA -0.155 44.908 45.100 -0.061 0.000 0.926 159 G HN 0.328 nan 8.290 nan 0.000 0.523 160 V N -1.150 118.731 119.914 -0.055 0.000 2.427 160 V HA -0.131 3.992 4.120 0.005 0.000 0.248 160 V C 2.014 178.122 176.094 0.023 0.000 1.051 160 V CA 1.710 64.000 62.300 -0.017 0.000 1.048 160 V CB -0.585 31.224 31.823 -0.024 0.000 0.666 160 V HN 0.503 nan 8.190 nan 0.000 0.456 161 N N 1.209 119.884 118.700 -0.042 0.000 2.463 161 N HA 0.255 4.998 4.740 0.005 0.000 0.181 161 N C 1.134 176.765 175.510 0.202 0.000 1.078 161 N CA 1.101 54.191 53.050 0.066 0.000 0.902 161 N CB 0.259 38.504 38.487 -0.403 0.000 0.970 161 N HN 0.852 nan 8.380 nan 0.000 0.451 162 G N 0.990 109.851 108.800 0.102 0.000 2.829 162 G HA2 -0.245 3.718 3.960 0.005 0.000 0.628 162 G HA3 -0.245 3.718 3.960 0.005 0.000 0.628 162 G C -0.789 174.040 174.900 -0.119 0.000 1.412 162 G CA -0.430 44.724 45.100 0.091 0.000 0.864 162 G HN 0.281 nan 8.290 nan 0.000 0.544 163 D N -0.147 119.864 120.400 -0.647 0.000 2.472 163 D HA 0.330 4.973 4.640 0.005 0.000 0.237 163 D C 2.094 178.183 176.300 -0.352 0.000 1.141 163 D CA 0.792 54.426 54.000 -0.610 0.000 0.875 163 D CB 0.979 41.204 40.800 -0.959 0.000 1.192 163 D HN 0.972 nan 8.370 nan 0.000 0.450 164 S N 3.995 119.602 115.700 -0.155 0.000 2.399 164 S HA -0.197 4.276 4.470 0.005 0.000 0.231 164 S C 1.725 175.901 174.600 -0.706 0.000 1.022 164 S CA 0.726 58.705 58.200 -0.369 0.000 0.983 164 S CB -0.165 62.868 63.200 -0.279 0.000 0.803 164 S HN 0.575 nan 8.310 nan 0.000 0.480 165 R N -0.371 119.878 120.500 -0.417 0.000 2.193 165 R HA -0.038 4.305 4.340 0.005 0.000 0.229 165 R C 1.845 178.239 176.300 0.157 0.000 1.110 165 R CA 1.365 57.333 56.100 -0.221 0.000 0.988 165 R CB -0.451 29.588 30.300 -0.436 0.000 0.871 165 R HN 0.482 nan 8.270 nan 0.000 0.458 166 Y N 0.327 120.677 120.300 0.084 0.000 2.145 166 Y HA -0.212 4.340 4.550 0.004 0.000 0.286 166 Y C 2.062 178.224 175.900 0.436 0.000 1.145 166 Y CA 0.612 58.938 58.100 0.377 0.000 1.148 166 Y CB -1.076 37.606 38.460 0.371 0.000 0.981 166 Y HN 0.112 nan 8.280 nan 0.000 0.507 167 F N -1.083 119.168 119.950 0.502 0.000 2.661 167 F HA 0.100 4.630 4.527 0.006 0.000 0.298 167 F C 1.412 177.440 175.800 0.380 0.000 1.137 167 F CA 0.506 58.754 58.000 0.414 0.000 1.454 167 F CB -1.344 37.806 39.000 0.249 0.000 1.103 167 F HN -0.079 nan 8.300 nan 0.000 0.577 168 L N -0.407 120.906 121.223 0.149 0.000 2.395 168 L HA -0.093 4.250 4.340 0.005 0.000 0.218 168 L C 2.525 179.652 176.870 0.428 0.000 1.130 168 L CA 0.388 55.399 54.840 0.286 0.000 0.826 168 L CB -0.757 41.433 42.059 0.219 0.000 0.941 168 L HN 0.514 nan 8.230 nan 0.000 0.451 169 W N 3.058 124.501 121.300 0.239 0.000 2.333 169 W HA -0.171 4.490 4.660 0.002 0.000 0.316 169 W C -0.880 175.704 176.519 0.109 0.000 1.215 169 W CA 1.738 59.071 57.345 -0.019 0.000 1.278 169 W CB -1.396 28.128 29.460 0.107 0.000 1.154 169 W HN 0.103 nan 8.180 nan 0.000 0.486 170 P HA -0.150 nan 4.420 nan 0.000 0.220 170 P C 1.890 179.179 177.300 -0.017 0.000 1.148 170 P CA 1.837 64.979 63.100 0.069 0.000 0.803 170 P CB -0.326 31.488 31.700 0.191 0.000 0.782 171 L N -1.197 120.062 121.223 0.060 0.000 2.034 171 L HA -0.104 4.239 4.340 0.005 0.000 0.203 171 L C 2.639 179.490 176.870 -0.032 0.000 1.074 171 L CA 1.437 56.272 54.840 -0.008 0.000 0.748 171 L CB -0.967 41.122 42.059 0.049 0.000 0.905 171 L HN -0.063 nan 8.230 nan 0.000 0.439 172 Q N -1.151 118.676 119.800 0.045 0.000 2.049 172 Q HA -0.202 4.141 4.340 0.005 0.000 0.198 172 Q C 2.076 178.108 176.000 0.054 0.000 0.971 172 Q CA 1.681 57.524 55.803 0.067 0.000 0.833 172 Q CB 0.013 28.872 28.738 0.202 0.000 0.896 172 Q HN 0.489 nan 8.270 nan 0.000 0.434 173 H N -0.678 118.262 119.070 -0.217 0.000 2.337 173 H HA 0.084 4.642 4.556 0.003 0.000 0.311 173 H C 1.981 177.195 175.328 -0.191 0.000 1.054 173 H CA 1.440 57.308 56.048 -0.300 0.000 1.385 173 H CB -0.330 28.788 29.762 -1.074 0.000 1.437 173 H HN 0.236 nan 8.280 nan 0.000 0.553 174 G N -1.266 107.324 108.800 -0.351 0.000 2.462 174 G HA2 -0.226 3.737 3.960 0.005 0.000 0.220 174 G HA3 -0.226 3.737 3.960 0.005 0.000 0.220 174 G C 1.217 175.972 174.900 -0.241 0.000 1.121 174 G CA 1.611 46.549 45.100 -0.271 0.000 0.758 174 G HN 0.499 nan 8.290 nan 0.000 0.559 175 T N -0.184 114.290 114.554 -0.134 0.000 3.238 175 T HA 0.206 4.559 4.350 0.005 0.000 0.242 175 T C 2.359 177.109 174.700 0.082 0.000 0.980 175 T CA -0.004 62.052 62.100 -0.073 0.000 1.235 175 T CB -0.164 68.649 68.868 -0.092 0.000 1.069 175 T HN 0.063 nan 8.240 nan 0.000 0.407 176 L N 0.668 121.935 121.223 0.072 0.000 2.005 176 L HA -0.066 4.277 4.340 0.005 0.000 0.207 176 L C 2.622 179.715 176.870 0.371 0.000 1.072 176 L CA 1.765 56.730 54.840 0.207 0.000 0.744 176 L CB -0.708 41.348 42.059 -0.005 0.000 0.895 176 L HN 0.457 nan 8.230 nan 0.000 0.433 177 H N -0.597 118.548 119.070 0.124 0.000 2.319 177 H HA -0.277 4.281 4.556 0.002 0.000 0.299 177 H C 2.281 177.672 175.328 0.106 0.000 1.092 177 H CA 1.799 57.925 56.048 0.130 0.000 1.302 177 H CB 0.033 29.835 29.762 0.066 0.000 1.373 177 H HN 0.240 nan 8.280 nan 0.000 0.497 178 F N 0.863 120.723 119.950 -0.150 0.000 2.161 178 F HA -0.244 4.287 4.527 0.006 0.000 0.300 178 F C 2.164 177.816 175.800 -0.246 0.000 1.089 178 F CA 1.422 59.050 58.000 -0.620 0.000 1.282 178 F CB -0.403 38.137 39.000 -0.766 0.000 1.010 178 F HN 0.234 nan 8.300 nan 0.000 0.485 179 C N 0.709 120.075 119.300 0.111 0.000 2.576 179 C HA 0.354 4.817 4.460 0.005 0.000 0.267 179 C C 1.953 176.911 174.990 -0.052 0.000 1.364 179 C CA 0.736 59.805 59.018 0.084 0.000 1.723 179 C CB -1.304 26.582 27.740 0.243 0.000 1.778 179 C HN 0.891 nan 8.230 nan 0.000 0.572 180 G N -0.117 108.699 108.800 0.026 0.000 2.176 180 G HA2 -0.250 3.713 3.960 0.005 0.000 0.253 180 G HA3 -0.250 3.713 3.960 0.005 0.000 0.253 180 G C 0.007 174.924 174.900 0.028 0.000 0.979 180 G CA -0.379 44.729 45.100 0.013 0.000 0.641 180 G HN 0.434 nan 8.290 nan 0.000 0.530 181 F N 1.308 121.306 119.950 0.080 0.000 2.496 181 F HA 0.480 5.010 4.527 0.004 0.000 0.344 181 F C 1.225 177.039 175.800 0.022 0.000 1.155 181 F CA 0.042 58.083 58.000 0.067 0.000 1.302 181 F CB 0.682 39.744 39.000 0.104 0.000 1.159 181 F HN -0.205 nan 8.300 nan 0.000 0.595 182 K N 1.822 122.355 120.400 0.222 0.000 2.143 182 K HA 0.474 4.797 4.320 0.005 0.000 0.272 182 K C -0.920 175.722 176.600 0.069 0.000 1.001 182 K CA -0.507 55.823 56.287 0.072 0.000 0.915 182 K CB 1.787 34.310 32.500 0.039 0.000 1.047 182 K HN 0.284 nan 8.250 nan 0.000 0.458 183 V N 4.732 124.623 119.914 -0.038 0.000 2.384 183 V HA 0.324 4.447 4.120 0.005 0.000 0.287 183 V C 0.441 176.473 176.094 -0.103 0.000 1.020 183 V CA -0.864 61.396 62.300 -0.067 0.000 0.850 183 V CB 1.206 32.958 31.823 -0.118 0.000 0.987 183 V HN 0.547 nan 8.190 nan 0.000 0.436 184 L N 3.386 124.570 121.223 -0.064 0.000 2.439 184 L HA 0.573 4.916 4.340 0.005 0.000 0.261 184 L C 1.069 177.898 176.870 -0.069 0.000 1.153 184 L CA -0.390 54.413 54.840 -0.062 0.000 0.808 184 L CB 0.752 42.786 42.059 -0.042 0.000 1.126 184 L HN 0.763 nan 8.230 nan 0.000 0.460 185 A N 3.158 125.955 122.820 -0.039 0.000 2.540 185 A HA 0.264 4.587 4.320 0.005 0.000 0.239 185 A C -2.123 175.472 177.584 0.017 0.000 1.061 185 A CA -0.808 51.234 52.037 0.008 0.000 0.758 185 A CB -0.754 18.292 19.000 0.077 0.000 0.991 185 A HN 0.437 nan 8.150 nan 0.000 0.502 186 P HA 0.141 nan 4.420 nan 0.000 0.271 186 P C -0.765 176.490 177.300 -0.076 0.000 1.218 186 P CA -0.129 62.955 63.100 -0.026 0.000 0.780 186 P CB 0.590 32.279 31.700 -0.018 0.000 0.901 187 Q N 2.235 121.922 119.800 -0.187 0.000 2.390 187 Q HA 0.389 4.732 4.340 0.005 0.000 0.249 187 Q C -0.927 174.830 176.000 -0.405 0.000 0.996 187 Q CA -0.001 55.618 55.803 -0.306 0.000 0.899 187 Q CB -0.526 27.828 28.738 -0.640 0.000 1.216 187 Q HN 0.339 nan 8.270 nan 0.000 0.465 188 I N 2.652 123.000 120.570 -0.369 0.000 2.330 188 I HA 0.294 4.467 4.170 0.005 0.000 0.289 188 I C -0.324 175.454 176.117 -0.565 0.000 1.001 188 I CA -0.554 60.402 61.300 -0.574 0.000 1.193 188 I CB 1.801 39.317 38.000 -0.806 0.000 1.345 188 I HN 0.445 nan 8.210 nan 0.000 0.461 189 S N 6.576 122.015 115.700 -0.435 0.000 2.466 189 S HA 0.425 4.898 4.470 0.005 0.000 0.313 189 S C -0.281 174.212 174.600 -0.179 0.000 1.078 189 S CA -0.504 57.596 58.200 -0.168 0.000 1.115 189 S CB -0.192 63.073 63.200 0.108 0.000 1.006 189 S HN 0.236 nan 8.310 nan 0.000 0.487 190 F N 2.123 122.047 119.950 -0.043 0.000 2.495 190 F HA 0.351 4.881 4.527 0.004 0.000 0.365 190 F C 1.266 177.023 175.800 -0.073 0.000 1.090 190 F CA -0.298 57.678 58.000 -0.042 0.000 1.235 190 F CB 0.238 39.233 39.000 -0.009 0.000 1.119 190 F HN 0.745 nan 8.300 nan 0.000 0.562 191 A N 4.113 127.018 122.820 0.141 0.000 2.560 191 A HA -0.204 4.119 4.320 0.005 0.000 0.299 191 A C -1.479 176.039 177.584 -0.111 0.000 1.484 191 A CA 0.419 52.473 52.037 0.029 0.000 0.749 191 A CB -1.697 17.338 19.000 0.059 0.000 1.072 191 A HN 0.592 nan 8.150 nan 0.000 0.426 192 P HA -0.161 nan 4.420 nan 0.000 0.218 192 P C 1.144 178.249 177.300 -0.325 0.000 1.148 192 P CA 1.525 64.302 63.100 -0.540 0.000 0.822 192 P CB 0.073 31.089 31.700 -1.139 0.000 0.784 193 E N -0.659 119.429 120.200 -0.187 0.000 2.204 193 E HA -0.067 4.286 4.350 0.005 0.000 0.194 193 E C 2.022 178.572 176.600 -0.083 0.000 0.989 193 E CA 0.605 56.940 56.400 -0.108 0.000 0.824 193 E CB -0.308 29.360 29.700 -0.054 0.000 0.756 193 E HN 0.290 nan 8.360 nan 0.000 0.477 194 I N 0.469 120.991 120.570 -0.081 0.000 3.228 194 I HA 0.022 4.195 4.170 0.005 0.000 0.279 194 I C 0.993 177.073 176.117 -0.061 0.000 1.221 194 I CA -0.376 60.890 61.300 -0.055 0.000 1.458 194 I CB 0.214 38.191 38.000 -0.038 0.000 1.105 194 I HN -0.032 nan 8.210 nan 0.000 0.445 195 A N 0.899 123.665 122.820 -0.091 0.000 2.366 195 A HA 0.314 4.637 4.320 0.005 0.000 0.249 195 A C 0.767 178.312 177.584 -0.066 0.000 1.084 195 A CA -0.120 51.867 52.037 -0.083 0.000 0.794 195 A CB 0.160 19.086 19.000 -0.124 0.000 1.034 195 A HN 0.371 nan 8.150 nan 0.000 0.491 196 S N 0.154 115.828 115.700 -0.042 0.000 2.589 196 S HA 0.093 4.566 4.470 0.005 0.000 0.265 196 S C 0.890 175.475 174.600 -0.026 0.000 1.342 196 S CA 0.609 58.792 58.200 -0.027 0.000 1.005 196 S CB 0.657 63.848 63.200 -0.014 0.000 0.909 196 S HN 0.813 nan 8.310 nan 0.000 0.555 197 E N 0.853 121.047 120.200 -0.010 0.000 2.085 197 E HA -0.188 4.165 4.350 0.005 0.000 0.194 197 E C 1.610 178.222 176.600 0.020 0.000 0.994 197 E CA 1.886 58.290 56.400 0.006 0.000 0.801 197 E CB -0.318 29.390 29.700 0.013 0.000 0.743 197 E HN 0.789 nan 8.360 nan 0.000 0.453 198 E N 0.416 120.625 120.200 0.015 0.000 2.106 198 E HA -0.150 4.203 4.350 0.005 0.000 0.192 198 E C 1.954 178.572 176.600 0.029 0.000 0.984 198 E CA 1.320 57.734 56.400 0.023 0.000 0.806 198 E CB -0.105 29.604 29.700 0.016 0.000 0.750 198 E HN 0.393 nan 8.360 nan 0.000 0.458 199 E N 0.268 120.476 120.200 0.014 0.000 2.047 199 E HA -0.139 4.214 4.350 0.005 0.000 0.191 199 E C 2.160 178.777 176.600 0.030 0.000 0.987 199 E CA 0.724 57.132 56.400 0.013 0.000 0.799 199 E CB -0.035 29.657 29.700 -0.012 0.000 0.752 199 E HN 0.111 nan 8.360 nan 0.000 0.449 200 R N 0.903 121.407 120.500 0.007 0.000 2.096 200 R HA -0.174 4.169 4.340 0.005 0.000 0.240 200 R C 2.293 178.732 176.300 0.232 0.000 1.139 200 R CA 1.653 57.791 56.100 0.064 0.000 0.952 200 R CB -0.113 30.196 30.300 0.016 0.000 0.854 200 R HN -0.007 nan 8.270 nan 0.000 0.436 201 K N -0.710 119.775 120.400 0.142 0.000 2.074 201 K HA -0.131 4.192 4.320 0.005 0.000 0.209 201 K C 2.065 178.732 176.600 0.112 0.000 1.048 201 K CA 1.499 57.858 56.287 0.120 0.000 0.926 201 K CB -0.345 32.199 32.500 0.074 0.000 0.713 201 K HN 0.339 nan 8.250 nan 0.000 0.444 202 G N 0.633 109.492 108.800 0.097 0.000 2.422 202 G HA2 -0.242 3.721 3.960 0.005 0.000 0.218 202 G HA3 -0.242 3.721 3.960 0.005 0.000 0.218 202 G C 1.417 176.389 174.900 0.119 0.000 1.146 202 G CA 0.838 45.990 45.100 0.087 0.000 0.769 202 G HN 0.169 nan 8.290 nan 0.000 0.547 203 M N 0.466 120.170 119.600 0.172 0.000 2.236 203 M HA 0.029 4.512 4.480 0.005 0.000 0.266 203 M C 2.784 179.210 176.300 0.209 0.000 1.070 203 M CA 1.086 56.517 55.300 0.220 0.000 1.137 203 M CB -0.266 32.535 32.600 0.334 0.000 1.378 203 M HN 0.184 nan 8.290 nan 0.000 0.426 204 V N -0.397 119.633 119.914 0.194 0.000 2.295 204 V HA -0.192 3.931 4.120 0.005 0.000 0.246 204 V C 2.382 178.542 176.094 0.110 0.000 1.049 204 V CA 2.038 64.394 62.300 0.093 0.000 1.024 204 V CB -1.462 30.368 31.823 0.012 0.000 0.648 204 V HN 0.361 nan 8.190 nan 0.000 0.447 205 A N 0.756 123.630 122.820 0.090 0.000 1.917 205 A HA -0.078 4.245 4.320 0.005 0.000 0.219 205 A C 2.548 180.176 177.584 0.074 0.000 1.182 205 A CA 2.961 55.035 52.037 0.062 0.000 0.633 205 A CB -1.285 17.746 19.000 0.052 0.000 0.819 205 A HN 1.177 nan 8.150 nan 0.000 0.448 206 A N -1.684 121.203 122.820 0.111 0.000 1.930 206 A HA -0.153 4.170 4.320 0.005 0.000 0.217 206 A C 2.107 179.801 177.584 0.183 0.000 1.175 206 A CA 1.229 53.338 52.037 0.121 0.000 0.627 206 A CB -0.818 18.257 19.000 0.125 0.000 0.815 206 A HN 0.873 nan 8.150 nan 0.000 0.443 207 W N 0.217 121.494 121.300 -0.038 0.000 2.408 207 W HA -0.147 4.516 4.660 0.004 0.000 0.311 207 W C 2.519 178.996 176.519 -0.070 0.000 1.190 207 W CA 1.341 58.645 57.345 -0.068 0.000 1.321 207 W CB -0.187 29.210 29.460 -0.104 0.000 1.143 207 W HN 0.385 nan 8.180 nan 0.000 0.501 208 S N 0.592 116.242 115.700 -0.084 0.000 2.368 208 S HA -0.378 4.095 4.470 0.005 0.000 0.226 208 S C 1.810 176.304 174.600 -0.177 0.000 1.044 208 S CA 2.315 60.389 58.200 -0.211 0.000 1.062 208 S CB -0.698 62.441 63.200 -0.101 0.000 0.931 208 S HN 0.442 nan 8.310 nan 0.000 0.440 209 Q N 1.353 121.108 119.800 -0.075 0.000 2.077 209 Q HA -0.124 4.219 4.340 0.005 0.000 0.206 209 Q C 2.199 178.152 176.000 -0.079 0.000 0.989 209 Q CA 2.149 57.919 55.803 -0.054 0.000 0.853 209 Q CB -0.530 28.205 28.738 -0.005 0.000 0.907 209 Q HN 0.594 nan 8.270 nan 0.000 0.418 210 R N -0.590 119.871 120.500 -0.065 0.000 2.091 210 R HA -0.099 4.244 4.340 0.005 0.000 0.238 210 R C 2.227 178.397 176.300 -0.217 0.000 1.136 210 R CA 1.474 57.530 56.100 -0.073 0.000 0.959 210 R CB -0.329 30.008 30.300 0.060 0.000 0.856 210 R HN 0.404 nan 8.270 nan 0.000 0.437 211 L N 0.612 121.593 121.223 -0.404 0.000 2.201 211 L HA -0.171 4.172 4.340 0.005 0.000 0.212 211 L C 2.449 179.148 176.870 -0.285 0.000 1.105 211 L CA 1.160 55.703 54.840 -0.495 0.000 0.775 211 L CB -0.311 41.334 42.059 -0.689 0.000 0.913 211 L HN 0.345 nan 8.230 nan 0.000 0.440 212 Q N -0.490 119.199 119.800 -0.184 0.000 2.181 212 Q HA -0.174 4.169 4.340 0.005 0.000 0.205 212 Q C 1.278 177.254 176.000 -0.040 0.000 0.980 212 Q CA 1.918 57.671 55.803 -0.084 0.000 0.862 212 Q CB -0.107 28.596 28.738 -0.058 0.000 0.905 212 Q HN 0.574 nan 8.270 nan 0.000 0.429 213 T N -2.574 111.935 114.554 -0.074 0.000 3.266 213 T HA 0.206 4.559 4.350 0.005 0.000 0.278 213 T C 1.080 175.724 174.700 -0.094 0.000 1.010 213 T CA -0.358 61.722 62.100 -0.034 0.000 0.909 213 T CB 0.146 69.004 68.868 -0.016 0.000 1.122 213 T HN 0.006 nan 8.240 nan 0.000 0.536 214 I N 0.667 121.083 120.570 -0.256 0.000 2.361 214 I HA 0.086 4.259 4.170 0.005 0.000 0.251 214 I C 1.376 177.248 176.117 -0.409 0.000 1.133 214 I CA 0.903 61.949 61.300 -0.422 0.000 1.413 214 I CB -0.265 37.337 38.000 -0.663 0.000 1.073 214 I HN 0.432 nan 8.210 nan 0.000 0.424 215 W N 0.378 121.659 121.300 -0.032 0.000 2.699 215 W HA -0.035 4.628 4.660 0.004 0.000 0.249 215 W C 1.997 178.510 176.519 -0.010 0.000 1.280 215 W CA 0.028 57.362 57.345 -0.018 0.000 1.345 215 W CB -0.279 29.167 29.460 -0.022 0.000 1.128 215 W HN -0.117 nan 8.180 nan 0.000 0.642 216 K N 0.786 121.266 120.400 0.134 0.000 2.400 216 K HA 0.076 4.399 4.320 0.005 0.000 0.194 216 K C 0.218 176.844 176.600 0.043 0.000 1.033 216 K CA 0.508 56.846 56.287 0.084 0.000 1.021 216 K CB -0.174 32.361 32.500 0.060 0.000 0.808 216 K HN 0.311 nan 8.250 nan 0.000 0.505 217 E N 1.542 121.749 120.200 0.011 0.000 2.366 217 E HA 0.063 4.416 4.350 0.005 0.000 0.266 217 E C -0.436 176.170 176.600 0.010 0.000 1.051 217 E CA 0.051 56.450 56.400 -0.002 0.000 0.884 217 E CB 0.768 30.447 29.700 -0.035 0.000 1.006 217 E HN 0.101 nan 8.360 nan 0.000 0.417 218 E N 2.456 122.661 120.200 0.009 0.000 2.277 218 E HA 0.238 4.591 4.350 0.005 0.000 0.274 218 E C -2.229 174.362 176.600 -0.014 0.000 1.022 218 E CA -1.976 54.427 56.400 0.006 0.000 0.853 218 E CB 0.648 30.354 29.700 0.011 0.000 1.086 218 E HN 0.235 nan 8.360 nan 0.000 0.397 219 P HA 0.008 nan 4.420 nan 0.000 0.269 219 P C -0.192 177.045 177.300 -0.104 0.000 1.215 219 P CA -0.106 62.954 63.100 -0.068 0.000 0.780 219 P CB 0.261 31.920 31.700 -0.067 0.000 0.898 220 I N -0.002 120.449 120.570 -0.197 0.000 2.993 220 I HA 0.274 4.447 4.170 0.005 0.000 0.286 220 I C -2.017 173.927 176.117 -0.288 0.000 1.215 220 I CA -2.008 59.100 61.300 -0.319 0.000 1.393 220 I CB -0.419 37.111 38.000 -0.783 0.000 1.371 220 I HN 0.176 nan 8.210 nan 0.000 0.602 221 P HA 0.093 nan 4.420 nan 0.000 0.280 221 P C -0.593 176.611 177.300 -0.159 0.000 1.300 221 P CA -0.329 62.700 63.100 -0.120 0.000 0.785 221 P CB 0.823 32.544 31.700 0.034 0.000 0.874 222 C N 5.366 124.591 119.300 -0.125 0.000 2.861 222 C HA 0.303 4.766 4.460 0.005 0.000 0.542 222 C C 0.913 176.129 174.990 0.376 0.000 1.074 222 C CA 0.117 59.161 59.018 0.043 0.000 1.232 222 C CB -2.266 25.448 27.740 -0.045 0.000 1.433 222 C HN 0.695 nan 8.230 nan 0.000 0.606 223 T N -0.341 114.443 114.554 0.383 0.000 2.949 223 T HA 0.633 4.986 4.350 0.005 0.000 0.287 223 T C 1.122 176.140 174.700 0.529 0.000 1.034 223 T CA -0.016 62.317 62.100 0.388 0.000 1.018 223 T CB 1.624 70.681 68.868 0.314 0.000 1.135 223 T HN 0.402 nan 8.240 nan 0.000 0.532 224 A N -0.018 123.029 122.820 0.379 0.000 1.930 224 A HA -0.103 4.220 4.320 0.005 0.000 0.217 224 A C 2.223 179.904 177.584 0.161 0.000 1.175 224 A CA 1.689 53.827 52.037 0.170 0.000 0.627 224 A CB -1.467 17.599 19.000 0.110 0.000 0.815 224 A HN 1.067 nan 8.150 nan 0.000 0.443 225 H N -2.064 117.106 119.070 0.168 0.000 2.319 225 H HA -0.239 4.323 4.556 0.009 0.000 0.299 225 H C 2.024 177.433 175.328 0.135 0.000 1.092 225 H CA 2.279 58.411 56.048 0.141 0.000 1.302 225 H CB -0.451 29.388 29.762 0.127 0.000 1.373 225 H HN 0.710 nan 8.280 nan 0.000 0.497 226 W N 1.298 122.651 121.300 0.088 0.000 2.358 226 W HA -0.207 4.455 4.660 0.003 0.000 0.303 226 W C 2.346 178.722 176.519 -0.239 0.000 1.208 226 W CA 2.228 59.536 57.345 -0.061 0.000 1.274 226 W CB -0.402 29.019 29.460 -0.066 0.000 1.138 226 W HN 0.347 nan 8.180 nan 0.000 0.515 227 H N -2.150 116.927 119.070 0.013 0.000 2.372 227 H HA 0.000 4.558 4.556 0.004 0.000 0.301 227 H C 1.264 176.261 175.328 -0.551 0.000 1.065 227 H CA 2.281 58.116 56.048 -0.355 0.000 1.364 227 H CB -0.450 28.922 29.762 -0.649 0.000 1.406 227 H HN 0.121 nan 8.280 nan 0.000 0.521 228 F N -0.815 119.188 119.950 0.089 0.000 2.706 228 F HA 0.325 4.855 4.527 0.004 0.000 0.308 228 F C 1.653 177.396 175.800 -0.095 0.000 1.095 228 F CA -0.070 57.923 58.000 -0.012 0.000 1.244 228 F CB -0.321 38.567 39.000 -0.187 0.000 1.063 228 F HN 0.010 nan 8.300 nan 0.000 0.582 229 G N 0.085 108.777 108.800 -0.180 0.000 2.699 229 G HA2 0.390 4.353 3.960 0.005 0.000 0.246 229 G HA3 0.390 4.353 3.960 0.005 0.000 0.246 229 G C -0.438 174.348 174.900 -0.190 0.000 1.219 229 G CA 0.384 45.263 45.100 -0.367 0.000 0.866 229 G HN 0.302 nan 8.290 nan 0.000 0.572 230 Q N 0.000 119.722 119.800 -0.129 0.000 2.315 230 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 230 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 230 Q CB 0.000 28.662 28.738 -0.126 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481