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 2qr2_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 0.000 177.505 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 2 G N 0.129 108.845 108.800 -0.139 0.000 2.671 2 G HA2 0.108 nan 3.960 nan 0.000 0.275 2 G HA3 0.108 nan 3.960 nan 0.000 0.275 2 G C -1.188 173.554 174.900 -0.263 0.000 1.368 2 G CA -0.414 44.565 45.100 -0.202 0.000 1.044 2 G HN 0.084 8.308 8.290 -0.109 0.000 0.543 3 K N -0.824 119.374 120.400 -0.336 0.000 2.375 3 K HA 0.275 nan 4.320 nan 0.000 0.249 3 K C -1.535 174.988 176.600 -0.127 0.000 0.942 3 K CA -1.522 54.545 56.287 -0.367 0.000 0.806 3 K CB 2.703 34.613 32.500 -0.982 0.000 1.227 3 K HN -0.032 8.031 8.250 -0.312 0.000 0.430 4 K N 0.697 121.086 120.400 -0.018 0.000 2.182 4 K HA 0.731 nan 4.320 nan 0.000 0.262 4 K C -1.066 175.622 176.600 0.147 0.000 0.957 4 K CA -0.825 55.496 56.287 0.058 0.000 0.842 4 K CB 1.929 34.461 32.500 0.054 0.000 1.099 4 K HN 0.147 8.707 8.250 -0.022 -0.324 0.438 5 V N 3.245 123.239 119.914 0.134 0.000 2.709 5 V HA 0.741 nan 4.120 nan 0.000 0.308 5 V C -2.064 174.068 176.094 0.063 0.000 1.062 5 V CA -1.115 61.265 62.300 0.133 0.000 0.901 5 V CB 3.174 35.082 31.823 0.142 0.000 1.003 5 V HN 0.866 9.113 8.190 0.095 0.000 0.425 6 L N 6.590 127.831 121.223 0.030 0.000 2.325 6 L HA 0.841 nan 4.340 nan 0.000 0.281 6 L C -2.296 174.502 176.870 -0.120 0.000 1.004 6 L CA -1.242 53.590 54.840 -0.014 0.000 0.823 6 L CB 3.397 45.473 42.059 0.029 0.000 1.236 6 L HN 0.649 8.899 8.230 0.033 0.000 0.415 7 I N 8.152 128.657 120.570 -0.107 0.000 2.359 7 I HA 0.325 nan 4.170 nan 0.000 0.284 7 I C -1.227 174.799 176.117 -0.151 0.000 1.018 7 I CA -0.986 60.231 61.300 -0.138 0.000 1.173 7 I CB 0.994 38.960 38.000 -0.057 0.000 1.326 7 I HN 0.981 9.050 8.210 -0.058 0.106 0.462 8 V N 8.948 128.675 119.914 -0.313 0.000 2.372 8 V HA 0.140 nan 4.120 nan 0.000 0.261 8 V C -1.300 174.764 176.094 -0.051 0.000 1.055 8 V CA -0.763 61.338 62.300 -0.331 0.000 0.930 8 V CB -1.485 29.920 31.823 -0.697 0.000 1.031 8 V HN 0.853 8.752 8.190 -0.485 0.000 0.479 9 Y N 9.924 130.160 120.300 -0.107 0.000 2.326 9 Y HA 0.472 nan 4.550 nan 0.000 0.337 9 Y C -2.681 173.253 175.900 0.056 0.000 1.023 9 Y CA -2.306 55.798 58.100 0.006 0.000 1.143 9 Y CB 2.607 41.080 38.460 0.022 0.000 1.183 9 Y HN 0.636 8.859 8.280 0.087 0.109 0.485 10 A N 9.412 132.056 122.820 -0.294 0.000 2.842 10 A HA 0.267 nan 4.320 nan 0.000 0.339 10 A C -2.363 175.160 177.584 -0.102 0.000 1.177 10 A CA -0.491 51.431 52.037 -0.192 0.000 0.797 10 A CB 0.427 19.356 19.000 -0.118 0.000 1.094 10 A HN 0.632 8.712 8.150 -0.117 0.000 0.474 11 H N 2.846 121.676 119.070 -0.400 0.000 3.112 11 H HA 0.158 nan 4.556 nan 0.000 0.347 11 H C -1.201 173.845 175.328 -0.469 0.000 1.188 11 H CA -0.071 55.728 56.048 -0.413 0.000 1.240 11 H CB 2.944 32.515 29.762 -0.318 0.000 1.920 11 H HN -0.367 7.652 8.280 -0.435 0.000 0.535 12 Q N 2.449 121.824 119.800 -0.709 0.000 2.096 12 Q HA -0.061 nan 4.340 nan 0.000 0.197 12 Q C -0.036 175.988 176.000 0.039 0.000 0.964 12 Q CA 2.084 57.623 55.803 -0.440 0.000 0.838 12 Q CB 0.611 29.006 28.738 -0.572 0.000 0.906 12 Q HN 0.310 7.847 8.270 -1.221 0.000 0.444 13 E N -0.200 120.183 120.200 0.305 0.000 2.130 13 E HA 0.265 nan 4.350 nan 0.000 0.284 13 E C -1.297 175.428 176.600 0.208 0.000 1.018 13 E CA -3.309 53.233 56.400 0.238 0.000 0.817 13 E CB 0.331 30.162 29.700 0.217 0.000 1.078 13 E HN -0.756 7.871 8.360 0.445 0.000 0.396 14 P HA -0.129 nan 4.420 nan 0.000 0.220 14 P C -0.431 176.893 177.300 0.041 0.000 1.148 14 P CA 1.533 64.704 63.100 0.120 0.000 0.803 14 P CB 0.292 32.046 31.700 0.090 0.000 0.782 15 K N -2.469 117.954 120.400 0.038 0.000 2.504 15 K HA -0.040 nan 4.320 nan 0.000 0.199 15 K C -0.158 176.445 176.600 0.005 0.000 1.028 15 K CA -0.180 56.117 56.287 0.017 0.000 1.164 15 K CB -0.422 32.095 32.500 0.029 0.000 0.877 15 K HN -0.466 8.033 8.250 0.059 -0.213 0.508 16 S N -0.039 115.634 115.700 -0.044 0.000 2.669 16 S HA 0.092 nan 4.470 nan 0.000 0.270 16 S C 0.455 175.021 174.600 -0.057 0.000 1.225 16 S CA -1.038 57.100 58.200 -0.102 0.000 0.991 16 S CB 1.281 64.199 63.200 -0.469 0.000 0.987 16 S HN -0.522 7.665 8.310 -0.047 0.094 0.552 17 F N 2.133 121.993 119.950 -0.151 0.000 2.269 17 F HA -0.280 nan 4.527 nan 0.000 0.301 17 F C 0.732 176.460 175.800 -0.120 0.000 1.082 17 F CA 3.236 61.173 58.000 -0.106 0.000 1.360 17 F CB 0.241 39.192 39.000 -0.082 0.000 1.041 17 F HN 0.331 8.714 8.300 0.138 0.000 0.512 18 N N -1.189 117.446 118.700 -0.107 0.000 2.171 18 N HA -0.283 nan 4.740 nan 0.000 0.184 18 N C 2.300 177.804 175.510 -0.010 0.000 1.021 18 N CA 3.699 56.706 53.050 -0.073 0.000 0.854 18 N CB -0.171 38.312 38.487 -0.006 0.000 0.994 18 N HN 0.011 8.274 8.380 -0.155 0.024 0.426 19 G N 0.174 108.950 108.800 -0.040 0.000 2.418 19 G HA2 -0.298 nan 3.960 nan 0.000 0.217 19 G HA3 -0.298 nan 3.960 nan 0.000 0.217 19 G C 1.473 176.249 174.900 -0.206 0.000 1.158 19 G CA 2.033 47.063 45.100 -0.117 0.000 0.771 19 G HN -0.320 7.795 8.290 -0.148 0.086 0.545 20 S N 3.237 118.826 115.700 -0.185 0.000 2.355 20 S HA -0.239 nan 4.470 nan 0.000 0.222 20 S C 2.091 176.569 174.600 -0.202 0.000 1.031 20 S CA 4.447 62.532 58.200 -0.191 0.000 0.993 20 S CB -0.272 62.809 63.200 -0.199 0.000 0.859 20 S HN -0.017 8.189 8.310 -0.173 0.000 0.453 21 L N 0.311 121.363 121.223 -0.286 0.000 2.265 21 L HA -0.324 nan 4.340 nan 0.000 0.215 21 L C 1.613 178.521 176.870 0.064 0.000 1.117 21 L CA 2.885 57.648 54.840 -0.128 0.000 0.782 21 L CB -0.619 41.214 42.059 -0.376 0.000 0.914 21 L HN -0.056 7.929 8.230 -0.407 0.000 0.441 22 K N -0.370 119.973 120.400 -0.095 0.000 2.067 22 K HA -0.261 nan 4.320 nan 0.000 0.203 22 K C 2.240 178.750 176.600 -0.151 0.000 1.048 22 K CA 2.959 59.163 56.287 -0.138 0.000 0.954 22 K CB -0.305 31.920 32.500 -0.458 0.000 0.737 22 K HN -0.231 7.766 8.250 -0.175 0.148 0.444 23 N N 0.646 119.236 118.700 -0.184 0.000 2.149 23 N HA -0.297 nan 4.740 nan 0.000 0.188 23 N C 2.582 178.024 175.510 -0.114 0.000 1.019 23 N CA 2.903 55.865 53.050 -0.146 0.000 0.857 23 N CB -0.335 38.072 38.487 -0.132 0.000 0.997 23 N HN 0.044 8.186 8.380 -0.219 0.107 0.426 24 V N 0.024 119.878 119.914 -0.100 0.000 2.295 24 V HA -0.365 nan 4.120 nan 0.000 0.246 24 V C 1.314 177.291 176.094 -0.194 0.000 1.049 24 V CA 4.743 66.973 62.300 -0.116 0.000 1.024 24 V CB -0.861 30.922 31.823 -0.067 0.000 0.648 24 V HN 0.547 8.669 8.190 -0.091 0.013 0.447 25 A N -1.267 121.437 122.820 -0.194 0.000 1.933 25 A HA -0.297 nan 4.320 nan 0.000 0.218 25 A C 2.117 179.593 177.584 -0.181 0.000 1.175 25 A CA 3.463 55.330 52.037 -0.283 0.000 0.628 25 A CB -0.872 18.049 19.000 -0.130 0.000 0.814 25 A HN -0.532 7.500 8.150 -0.072 0.076 0.444 26 V N -0.976 118.863 119.914 -0.124 0.000 2.307 26 V HA -0.507 nan 4.120 nan 0.000 0.245 26 V C 2.173 178.215 176.094 -0.087 0.000 1.045 26 V CA 4.617 66.861 62.300 -0.093 0.000 1.024 26 V CB -1.003 30.767 31.823 -0.088 0.000 0.651 26 V HN 0.176 8.207 8.190 -0.118 0.088 0.449 27 D N -0.724 119.618 120.400 -0.097 0.000 2.084 27 D HA -0.299 nan 4.640 nan 0.000 0.194 27 D C 2.461 178.709 176.300 -0.087 0.000 0.990 27 D CA 3.642 57.592 54.000 -0.082 0.000 0.826 27 D CB -0.670 40.081 40.800 -0.082 0.000 0.971 27 D HN 0.237 8.436 8.370 -0.108 0.106 0.453 28 E N 0.507 120.632 120.200 -0.124 0.000 2.017 28 E HA -0.229 nan 4.350 nan 0.000 0.193 28 E C 2.477 179.023 176.600 -0.091 0.000 0.997 28 E CA 2.521 58.843 56.400 -0.130 0.000 0.804 28 E CB -0.298 29.273 29.700 -0.215 0.000 0.757 28 E HN -0.164 8.104 8.360 -0.153 0.000 0.448 29 L N -1.877 119.289 121.223 -0.094 0.000 2.083 29 L HA -0.382 nan 4.340 nan 0.000 0.209 29 L C 2.178 179.049 176.870 0.002 0.000 1.083 29 L CA 2.925 57.756 54.840 -0.016 0.000 0.752 29 L CB -0.384 41.671 42.059 -0.007 0.000 0.899 29 L HN -0.021 8.125 8.230 -0.140 0.000 0.433 30 S N -1.619 114.066 115.700 -0.024 0.000 2.368 30 S HA -0.277 nan 4.470 nan 0.000 0.224 30 S C 2.527 177.114 174.600 -0.021 0.000 1.029 30 S CA 3.270 61.458 58.200 -0.020 0.000 0.988 30 S CB -0.214 62.969 63.200 -0.029 0.000 0.838 30 S HN -0.032 8.251 8.310 -0.045 0.000 0.462 31 R N 1.848 122.331 120.500 -0.029 0.000 2.091 31 R HA -0.263 nan 4.340 nan 0.000 0.238 31 R C 1.999 178.288 176.300 -0.018 0.000 1.136 31 R CA 2.722 58.806 56.100 -0.027 0.000 0.959 31 R CB -0.172 30.106 30.300 -0.037 0.000 0.856 31 R HN -0.104 8.067 8.270 -0.040 0.075 0.437 32 Q N -3.942 115.854 119.800 -0.007 0.000 2.437 32 Q HA -0.126 nan 4.340 nan 0.000 0.210 32 Q C 0.332 176.325 176.000 -0.012 0.000 0.972 32 Q CA 0.697 56.504 55.803 0.007 0.000 0.903 32 Q CB 0.446 29.219 28.738 0.059 0.000 0.967 32 Q HN -0.315 7.857 8.270 -0.008 0.093 0.486 33 G N -2.594 106.196 108.800 -0.016 0.000 2.132 33 G HA2 -0.396 nan 3.960 nan 0.000 0.234 33 G HA3 -0.396 nan 3.960 nan 0.000 0.234 33 G C -0.172 174.706 174.900 -0.036 0.000 0.989 33 G CA -0.156 44.927 45.100 -0.029 0.000 0.676 33 G HN -0.187 7.881 8.290 -0.012 0.215 0.522 34 C N 0.100 119.391 119.300 -0.015 0.000 2.534 34 C HA 0.117 nan 4.460 nan 0.000 0.385 34 C C 0.651 175.642 174.990 0.001 0.000 1.264 34 C CA -0.200 58.812 59.018 -0.011 0.000 2.342 34 C CB 0.522 28.309 27.740 0.079 0.000 2.564 34 C HN -0.283 7.911 8.230 0.005 0.039 0.603 35 T N 6.668 121.221 114.554 -0.002 0.000 2.761 35 T HA 0.112 nan 4.350 nan 0.000 0.296 35 T C -1.443 173.275 174.700 0.030 0.000 0.934 35 T CA 1.249 63.355 62.100 0.008 0.000 1.091 35 T CB 0.115 68.985 68.868 0.004 0.000 0.896 35 T HN 0.443 8.672 8.240 -0.019 0.000 0.515 36 V N 6.545 126.473 119.914 0.022 0.000 2.628 36 V HA 0.651 nan 4.120 nan 0.000 0.306 36 V C -0.611 175.494 176.094 0.019 0.000 1.045 36 V CA -1.052 61.261 62.300 0.022 0.000 0.905 36 V CB 2.482 34.308 31.823 0.004 0.000 0.997 36 V HN 0.419 8.617 8.190 0.012 0.000 0.436 37 T N 7.279 121.846 114.554 0.022 0.000 2.916 37 T HA 0.410 nan 4.350 nan 0.000 0.298 37 T C -2.177 172.531 174.700 0.013 0.000 1.031 37 T CA -0.751 61.365 62.100 0.026 0.000 0.993 37 T CB 2.413 71.310 68.868 0.047 0.000 1.045 37 T HN 0.481 8.734 8.240 0.022 0.000 0.454 38 V N 3.174 123.097 119.914 0.016 0.000 2.588 38 V HA 0.524 nan 4.120 nan 0.000 0.304 38 V C -0.791 175.329 176.094 0.043 0.000 1.042 38 V CA -1.393 60.914 62.300 0.012 0.000 0.877 38 V CB 2.544 34.363 31.823 -0.007 0.000 0.996 38 V HN 0.212 8.418 8.190 0.026 0.000 0.425 39 S N 7.657 123.377 115.700 0.033 0.000 2.488 39 S HA 0.236 nan 4.470 nan 0.000 0.310 39 S C -1.615 173.035 174.600 0.083 0.000 1.093 39 S CA -0.888 57.338 58.200 0.042 0.000 1.129 39 S CB 0.503 63.687 63.200 -0.026 0.000 0.989 39 S HN 0.760 8.962 8.310 -0.002 0.106 0.479 40 D N 7.805 128.303 120.400 0.163 0.000 2.508 40 D HA 0.088 nan 4.640 nan 0.000 0.224 40 D C 0.616 177.010 176.300 0.157 0.000 1.171 40 D CA -1.760 52.401 54.000 0.269 0.000 1.006 40 D CB -0.557 40.432 40.800 0.315 0.000 1.073 40 D HN 0.398 8.855 8.370 0.144 0.000 0.513 41 L N 2.296 123.542 121.223 0.038 0.000 2.010 41 L HA -0.559 nan 4.340 nan 0.000 0.219 41 L C 1.616 178.496 176.870 0.018 0.000 1.077 41 L CA 3.529 58.355 54.840 -0.023 0.000 0.773 41 L CB -0.553 41.379 42.059 -0.213 0.000 0.892 41 L HN -0.422 7.776 8.230 -0.005 0.029 0.436 42 Y N -2.921 117.399 120.300 0.034 0.000 2.181 42 Y HA -0.409 nan 4.550 nan 0.000 0.288 42 Y C 2.189 178.137 175.900 0.081 0.000 1.146 42 Y CA 3.097 61.223 58.100 0.044 0.000 1.164 42 Y CB -0.875 37.577 38.460 -0.013 0.000 0.982 42 Y HN -0.168 8.162 8.280 0.084 0.000 0.515 43 A N -1.559 121.413 122.820 0.255 0.000 1.969 43 A HA -0.223 nan 4.320 nan 0.000 0.218 43 A C 1.217 178.899 177.584 0.163 0.000 1.169 43 A CA 2.449 54.601 52.037 0.193 0.000 0.635 43 A CB -0.385 18.728 19.000 0.188 0.000 0.810 43 A HN -0.444 8.108 8.150 0.268 -0.241 0.445 44 M N -4.083 115.620 119.600 0.172 0.000 2.506 44 M HA -0.121 nan 4.480 nan 0.000 0.260 44 M C -0.205 176.194 176.300 0.165 0.000 1.104 44 M CA 0.747 56.151 55.300 0.173 0.000 1.112 44 M CB 0.738 33.472 32.600 0.223 0.000 1.401 44 M HN -0.346 7.937 8.290 0.180 0.115 0.473 45 N N -3.197 115.599 118.700 0.161 0.000 2.727 45 N HA -0.293 nan 4.740 nan 0.000 0.251 45 N C -0.623 174.962 175.510 0.125 0.000 1.040 45 N CA 0.688 53.814 53.050 0.127 0.000 0.712 45 N CB -0.866 37.679 38.487 0.096 0.000 0.912 45 N HN -0.530 7.765 8.380 0.169 0.186 0.545 46 F N 0.079 120.035 119.950 0.011 0.000 2.578 46 F HA -0.191 nan 4.527 nan 0.000 0.376 46 F C -0.038 175.769 175.800 0.012 0.000 1.085 46 F CA 0.890 58.909 58.000 0.031 0.000 1.260 46 F CB 1.045 40.085 39.000 0.067 0.000 1.095 46 F HN -0.240 8.216 8.300 0.261 0.000 0.573 47 E N 8.284 128.147 120.200 -0.562 0.000 2.220 47 E HA 0.176 nan 4.350 nan 0.000 0.272 47 E C -1.925 174.538 176.600 -0.228 0.000 1.099 47 E CA -2.852 53.339 56.400 -0.348 0.000 0.907 47 E CB 0.202 29.681 29.700 -0.368 0.000 1.022 47 E HN 0.313 8.087 8.360 -0.976 0.000 0.428 48 P HA 0.005 nan 4.420 nan 0.000 0.226 48 P C -0.537 176.764 177.300 0.003 0.000 1.161 48 P CA 0.214 63.355 63.100 0.069 0.000 0.804 48 P CB 0.385 32.123 31.700 0.064 0.000 0.829 49 R N -0.004 120.470 120.500 -0.045 0.000 2.489 49 R HA -0.099 nan 4.340 nan 0.000 0.287 49 R C -0.670 175.559 176.300 -0.119 0.000 1.053 49 R CA 0.020 56.075 56.100 -0.075 0.000 1.036 49 R CB 0.269 30.529 30.300 -0.066 0.000 0.966 49 R HN -0.544 7.941 8.270 -0.051 -0.245 0.432 50 A N 4.641 127.324 122.820 -0.229 0.000 2.366 50 A HA 0.177 nan 4.320 nan 0.000 0.322 50 A C -0.955 176.407 177.584 -0.370 0.000 1.397 50 A CA -0.210 51.522 52.037 -0.510 0.000 0.984 50 A CB -0.254 18.093 19.000 -1.088 0.000 1.149 50 A HN 0.242 8.265 8.150 -0.213 0.000 0.540 51 T N 0.031 114.561 114.554 -0.040 0.000 2.773 51 T HA 0.345 nan 4.350 nan 0.000 0.278 51 T C -0.359 174.444 174.700 0.172 0.000 1.011 51 T CA -1.786 60.340 62.100 0.044 0.000 1.014 51 T CB 2.377 71.210 68.868 -0.060 0.000 1.293 51 T HN -0.392 8.014 8.240 0.046 -0.139 0.554 52 D N -2.407 117.837 120.400 -0.260 0.000 2.371 52 D HA -0.146 nan 4.640 nan 0.000 0.221 52 D C 1.422 177.668 176.300 -0.089 0.000 0.986 52 D CA 2.094 55.860 54.000 -0.390 0.000 0.899 52 D CB -0.935 39.307 40.800 -0.931 0.000 0.902 52 D HN 0.343 8.470 8.370 -0.405 0.000 0.530 53 K N -1.079 119.290 120.400 -0.051 0.000 2.504 53 K HA -0.145 nan 4.320 nan 0.000 0.195 53 K C 0.635 177.247 176.600 0.019 0.000 1.036 53 K CA 1.910 58.181 56.287 -0.026 0.000 0.984 53 K CB -0.198 32.277 32.500 -0.041 0.000 0.788 53 K HN -0.460 7.688 8.250 -0.061 0.066 0.488 54 D N -2.508 117.946 120.400 0.090 0.000 2.355 54 D HA 0.009 nan 4.640 nan 0.000 0.218 54 D C -0.669 175.672 176.300 0.068 0.000 1.004 54 D CA 1.100 55.161 54.000 0.102 0.000 0.880 54 D CB 0.564 41.497 40.800 0.222 0.000 0.911 54 D HN -0.605 7.788 8.370 0.145 0.064 0.528 55 I N -1.613 118.999 120.570 0.070 0.000 2.441 55 I HA 0.170 nan 4.170 nan 0.000 0.295 55 I C 0.151 176.282 176.117 0.023 0.000 0.994 55 I CA -0.740 60.589 61.300 0.049 0.000 1.144 55 I CB 1.975 40.027 38.000 0.087 0.000 1.314 55 I HN -0.665 7.428 8.210 0.076 0.163 0.445 56 T N 6.098 120.657 114.554 0.009 0.000 3.023 56 T HA 0.237 nan 4.350 nan 0.000 0.253 56 T C 0.118 174.816 174.700 -0.003 0.000 1.038 56 T CA 0.220 62.319 62.100 -0.001 0.000 0.962 56 T CB 0.375 69.238 68.868 -0.008 0.000 1.018 56 T HN 0.767 8.908 8.240 0.007 0.104 0.521 57 G N 1.775 110.576 108.800 0.001 0.000 2.642 57 G HA2 0.196 nan 3.960 nan 0.000 0.291 57 G HA3 0.196 nan 3.960 nan 0.000 0.291 57 G C -1.608 173.297 174.900 0.007 0.000 1.345 57 G CA -0.484 44.615 45.100 -0.001 0.000 1.043 57 G HN -0.543 7.751 8.290 0.006 0.000 0.528 58 T N 2.219 116.775 114.554 0.004 0.000 2.853 58 T HA -0.056 nan 4.350 nan 0.000 0.298 58 T C 0.514 175.227 174.700 0.022 0.000 0.978 58 T CA 0.536 62.642 62.100 0.010 0.000 1.152 58 T CB 0.172 69.042 68.868 0.004 0.000 0.914 58 T HN -0.152 8.087 8.240 -0.002 0.000 0.539 59 L N 5.844 127.091 121.223 0.041 0.000 2.485 59 L HA 0.014 nan 4.340 nan 0.000 0.275 59 L C 0.894 177.791 176.870 0.046 0.000 1.207 59 L CA 0.190 55.072 54.840 0.070 0.000 0.855 59 L CB 0.474 42.605 42.059 0.119 0.000 1.114 59 L HN 0.161 8.414 8.230 0.037 0.000 0.485 60 S N 5.208 120.928 115.700 0.035 0.000 2.353 60 S HA -0.240 nan 4.470 nan 0.000 0.222 60 S C 0.372 174.984 174.600 0.020 0.000 1.035 60 S CA 2.573 60.780 58.200 0.010 0.000 1.025 60 S CB 0.581 63.774 63.200 -0.012 0.000 0.902 60 S HN 0.355 8.984 8.310 0.040 -0.295 0.440 61 N N 0.014 118.736 118.700 0.038 0.000 2.716 61 N HA 0.350 nan 4.740 nan 0.000 0.253 61 N C -1.764 173.796 175.510 0.082 0.000 1.170 61 N CA -2.419 50.657 53.050 0.043 0.000 0.807 61 N CB 0.930 39.433 38.487 0.026 0.000 1.183 61 N HN -0.502 8.210 8.380 0.049 -0.303 0.524 62 P HA -0.124 nan 4.420 nan 0.000 0.230 62 P C -0.266 177.082 177.300 0.081 0.000 1.158 62 P CA 1.194 64.346 63.100 0.088 0.000 0.769 62 P CB 0.511 32.242 31.700 0.052 0.000 0.807 63 E N -0.666 119.573 120.200 0.065 0.000 2.046 63 E HA -0.114 nan 4.350 nan 0.000 0.190 63 E C 0.028 176.671 176.600 0.073 0.000 0.982 63 E CA 1.271 57.704 56.400 0.055 0.000 0.800 63 E CB 0.813 30.535 29.700 0.038 0.000 0.756 63 E HN -0.426 8.091 8.360 0.058 -0.122 0.449 64 V N 0.838 120.802 119.914 0.083 0.000 2.357 64 V HA 0.125 nan 4.120 nan 0.000 0.281 64 V C -1.584 174.587 176.094 0.128 0.000 1.015 64 V CA -1.247 61.108 62.300 0.092 0.000 0.827 64 V CB 0.038 31.891 31.823 0.050 0.000 1.018 64 V HN -0.668 7.832 8.190 0.073 -0.265 0.432 65 F N 8.572 128.540 119.950 0.031 0.000 2.466 65 F HA -0.048 nan 4.527 nan 0.000 0.363 65 F C -1.296 174.541 175.800 0.062 0.000 1.109 65 F CA 0.131 58.158 58.000 0.045 0.000 1.161 65 F CB 0.152 39.183 39.000 0.051 0.000 1.117 65 F HN 0.228 8.702 8.300 0.290 0.000 0.539 66 N N 9.934 128.292 118.700 -0.569 0.000 2.558 66 N HA 0.114 nan 4.740 nan 0.000 0.242 66 N C -0.342 174.738 175.510 -0.717 0.000 0.979 66 N CA -1.724 51.046 53.050 -0.466 0.000 0.931 66 N CB 0.990 39.355 38.487 -0.203 0.000 1.122 66 N HN 0.169 8.276 8.380 -0.455 0.000 0.508 67 Y N 8.231 127.992 120.300 -0.899 0.000 2.069 67 Y HA -0.508 nan 4.550 nan 0.000 0.278 67 Y C 0.897 176.652 175.900 -0.241 0.000 1.175 67 Y CA 4.252 62.005 58.100 -0.578 0.000 1.134 67 Y CB 0.129 38.488 38.460 -0.169 0.000 0.965 67 Y HN 0.611 8.592 8.280 -0.498 0.000 0.498 68 G N -1.676 107.047 108.800 -0.128 0.000 2.459 68 G HA2 -0.486 nan 3.960 nan 0.000 0.217 68 G HA3 -0.486 nan 3.960 nan 0.000 0.217 68 G C 1.325 176.155 174.900 -0.117 0.000 1.183 68 G CA 2.106 47.143 45.100 -0.104 0.000 0.776 68 G HN -0.283 8.042 8.290 -0.021 -0.047 0.552 69 V N 2.992 122.843 119.914 -0.105 0.000 2.287 69 V HA -0.474 nan 4.120 nan 0.000 0.248 69 V C 2.592 178.632 176.094 -0.091 0.000 1.053 69 V CA 4.109 66.375 62.300 -0.058 0.000 1.027 69 V CB -0.658 31.122 31.823 -0.071 0.000 0.646 69 V HN 0.228 8.737 8.190 -0.125 -0.395 0.447 70 E N -2.084 118.006 120.200 -0.184 0.000 2.051 70 E HA -0.339 nan 4.350 nan 0.000 0.192 70 E C 2.671 179.202 176.600 -0.116 0.000 0.991 70 E CA 3.046 59.369 56.400 -0.129 0.000 0.799 70 E CB -0.658 28.981 29.700 -0.102 0.000 0.748 70 E HN 0.409 8.602 8.360 -0.279 0.000 0.449 71 T N -2.294 112.112 114.554 -0.246 0.000 2.821 71 T HA -0.254 nan 4.350 nan 0.000 0.267 71 T C 1.657 176.343 174.700 -0.024 0.000 1.046 71 T CA 4.354 66.327 62.100 -0.211 0.000 1.139 71 T CB -0.785 67.806 68.868 -0.462 0.000 0.871 71 T HN 0.373 8.378 8.240 -0.392 0.000 0.454 72 H N 3.074 122.058 119.070 -0.144 0.000 2.353 72 H HA -0.387 nan 4.556 nan 0.000 0.300 72 H C 1.750 177.074 175.328 -0.007 0.000 1.090 72 H CA 3.351 59.345 56.048 -0.090 0.000 1.327 72 H CB 0.336 30.026 29.762 -0.120 0.000 1.383 72 H HN -0.062 8.214 8.280 -0.008 0.000 0.508 73 E N -0.601 119.568 120.200 -0.052 0.000 2.072 73 E HA -0.298 nan 4.350 nan 0.000 0.191 73 E C 1.884 178.466 176.600 -0.031 0.000 0.985 73 E CA 2.204 58.537 56.400 -0.111 0.000 0.801 73 E CB -0.368 29.274 29.700 -0.098 0.000 0.750 73 E HN -0.226 8.118 8.360 -0.027 0.000 0.452 74 A N -0.477 122.343 122.820 0.000 0.000 1.908 74 A HA -0.267 nan 4.320 nan 0.000 0.218 74 A C 1.956 179.556 177.584 0.027 0.000 1.181 74 A CA 2.997 55.038 52.037 0.007 0.000 0.627 74 A CB -0.988 18.017 19.000 0.008 0.000 0.818 74 A HN 0.226 8.262 8.150 -0.008 0.109 0.445 75 Y N -0.800 119.480 120.300 -0.034 0.000 2.145 75 Y HA -0.429 nan 4.550 nan 0.000 0.286 75 Y C 2.612 178.507 175.900 -0.009 0.000 1.145 75 Y CA 3.758 61.848 58.100 -0.017 0.000 1.148 75 Y CB 0.134 38.605 38.460 0.019 0.000 0.981 75 Y HN 0.189 8.475 8.280 0.196 0.112 0.507 76 K N -1.493 118.917 120.400 0.016 0.000 2.148 76 K HA -0.280 nan 4.320 nan 0.000 0.204 76 K C 1.627 178.152 176.600 -0.125 0.000 1.050 76 K CA 2.465 58.706 56.287 -0.076 0.000 0.942 76 K CB -0.051 32.440 32.500 -0.015 0.000 0.724 76 K HN -0.731 7.613 8.250 0.158 0.000 0.446 77 Q N -3.354 116.390 119.800 -0.094 0.000 2.403 77 Q HA 0.014 nan 4.340 nan 0.000 0.203 77 Q C -0.862 175.081 176.000 -0.095 0.000 0.932 77 Q CA -0.794 54.960 55.803 -0.082 0.000 0.945 77 Q CB -0.252 28.453 28.738 -0.055 0.000 1.045 77 Q HN -0.368 7.760 8.270 -0.066 0.102 0.511 78 R N -2.601 117.813 120.500 -0.143 0.000 3.641 78 R HA -0.299 nan 4.340 nan 0.000 0.286 78 R C 0.038 176.288 176.300 -0.083 0.000 1.153 78 R CA 1.028 57.042 56.100 -0.143 0.000 0.775 78 R CB -1.941 28.283 30.300 -0.126 0.000 1.215 78 R HN -0.393 7.563 8.270 -0.191 0.199 0.474 79 S N -3.863 111.801 115.700 -0.060 0.000 2.624 79 S HA 0.164 nan 4.470 nan 0.000 0.246 79 S C -0.826 173.765 174.600 -0.016 0.000 1.072 79 S CA -0.875 57.305 58.200 -0.033 0.000 1.045 79 S CB 0.843 64.028 63.200 -0.024 0.000 0.851 79 S HN 0.283 8.428 8.310 -0.062 0.127 0.480 80 L N 1.010 122.222 121.223 -0.018 0.000 2.439 80 L HA 0.278 nan 4.340 nan 0.000 0.259 80 L C -0.146 176.721 176.870 -0.006 0.000 1.129 80 L CA -1.168 53.672 54.840 -0.000 0.000 0.803 80 L CB 1.400 43.467 42.059 0.014 0.000 1.161 80 L HN -0.313 7.829 8.230 -0.036 0.066 0.462 81 A N 2.022 124.843 122.820 0.001 0.000 2.498 81 A HA 0.042 nan 4.320 nan 0.000 0.239 81 A C 1.159 178.738 177.584 -0.009 0.000 1.068 81 A CA 0.026 52.059 52.037 -0.007 0.000 0.766 81 A CB 0.786 19.779 19.000 -0.013 0.000 1.003 81 A HN 0.277 8.435 8.150 0.012 0.000 0.497 82 S N 3.407 119.103 115.700 -0.008 0.000 2.359 82 S HA -0.469 nan 4.470 nan 0.000 0.223 82 S C 1.382 175.996 174.600 0.022 0.000 1.039 82 S CA 3.687 61.889 58.200 0.003 0.000 1.042 82 S CB -0.663 62.541 63.200 0.006 0.000 0.915 82 S HN 0.688 8.993 8.310 -0.010 0.000 0.439 83 D N 0.518 120.932 120.400 0.023 0.000 2.182 83 D HA -0.240 nan 4.640 nan 0.000 0.201 83 D C 2.246 178.628 176.300 0.138 0.000 0.986 83 D CA 2.570 56.618 54.000 0.080 0.000 0.847 83 D CB -1.264 39.533 40.800 -0.005 0.000 0.942 83 D HN 0.499 8.867 8.370 -0.002 0.000 0.467 84 I N -0.315 120.286 120.570 0.053 0.000 2.193 84 I HA -0.377 nan 4.170 nan 0.000 0.240 84 I C 1.722 177.816 176.117 -0.038 0.000 1.084 84 I CA 3.224 64.543 61.300 0.032 0.000 1.365 84 I CB 0.089 38.088 38.000 -0.002 0.000 1.064 84 I HN -0.580 7.506 8.210 0.012 0.131 0.410 85 T N -0.279 114.252 114.554 -0.038 0.000 2.833 85 T HA -0.389 nan 4.350 nan 0.000 0.269 85 T C 2.080 176.757 174.700 -0.039 0.000 1.054 85 T CA 4.100 66.158 62.100 -0.070 0.000 1.135 85 T CB -1.054 67.785 68.868 -0.047 0.000 0.869 85 T HN -0.329 7.901 8.240 -0.018 0.000 0.466 86 D N 1.972 122.385 120.400 0.023 0.000 2.104 86 D HA -0.250 nan 4.640 nan 0.000 0.194 86 D C 2.189 178.538 176.300 0.083 0.000 0.994 86 D CA 3.506 57.544 54.000 0.063 0.000 0.830 86 D CB -0.616 40.246 40.800 0.104 0.000 0.959 86 D HN 0.115 8.488 8.370 0.037 0.019 0.452 87 E N -1.196 119.063 120.200 0.097 0.000 2.110 87 E HA -0.285 nan 4.350 nan 0.000 0.193 87 E C 2.597 179.239 176.600 0.071 0.000 0.988 87 E CA 2.679 59.166 56.400 0.145 0.000 0.804 87 E CB -0.525 29.230 29.700 0.092 0.000 0.745 87 E HN -0.739 7.684 8.360 0.105 0.000 0.458 88 Q N -1.025 118.688 119.800 -0.146 0.000 2.226 88 Q HA -0.299 nan 4.340 nan 0.000 0.204 88 Q C 2.624 178.603 176.000 -0.035 0.000 0.975 88 Q CA 2.929 58.493 55.803 -0.398 0.000 0.866 88 Q CB -0.271 27.894 28.738 -0.955 0.000 0.915 88 Q HN -0.225 7.874 8.270 -0.169 0.069 0.440 89 K N 0.228 120.642 120.400 0.023 0.000 2.031 89 K HA -0.302 nan 4.320 nan 0.000 0.205 89 K C 2.269 178.956 176.600 0.146 0.000 1.049 89 K CA 3.399 59.741 56.287 0.092 0.000 0.939 89 K CB -0.191 32.347 32.500 0.063 0.000 0.717 89 K HN -0.150 7.962 8.250 -0.007 0.134 0.438 90 K N -0.394 120.101 120.400 0.158 0.000 2.097 90 K HA -0.302 nan 4.320 nan 0.000 0.206 90 K C 2.729 179.468 176.600 0.231 0.000 1.049 90 K CA 3.283 59.676 56.287 0.176 0.000 0.933 90 K CB -0.119 32.490 32.500 0.182 0.000 0.717 90 K HN -0.634 7.702 8.250 0.143 0.000 0.442 91 V N -0.659 119.450 119.914 0.325 0.000 2.379 91 V HA -0.358 nan 4.120 nan 0.000 0.245 91 V C 1.714 178.014 176.094 0.343 0.000 1.044 91 V CA 3.997 66.546 62.300 0.416 0.000 1.036 91 V CB -0.878 31.317 31.823 0.620 0.000 0.664 91 V HN 0.164 8.544 8.190 0.317 0.000 0.453 92 R N -0.568 120.152 120.500 0.367 0.000 2.105 92 R HA -0.391 nan 4.340 nan 0.000 0.239 92 R C 2.645 179.043 176.300 0.163 0.000 1.135 92 R CA 3.692 59.954 56.100 0.271 0.000 0.967 92 R CB -0.190 30.300 30.300 0.318 0.000 0.861 92 R HN -0.016 8.499 8.270 0.408 0.000 0.442 93 E N -1.985 118.308 120.200 0.156 0.000 2.230 93 E HA -0.159 nan 4.350 nan 0.000 0.192 93 E C -0.342 176.324 176.600 0.110 0.000 0.987 93 E CA 0.690 57.156 56.400 0.110 0.000 0.841 93 E CB 0.186 29.942 29.700 0.094 0.000 0.783 93 E HN -0.504 7.953 8.360 0.178 0.010 0.481 94 A N -0.838 122.069 122.820 0.146 0.000 2.466 94 A HA -0.158 nan 4.320 nan 0.000 0.238 94 A C -0.454 177.227 177.584 0.163 0.000 1.074 94 A CA 0.608 52.738 52.037 0.156 0.000 0.774 94 A CB 0.609 19.720 19.000 0.185 0.000 1.015 94 A HN -0.606 7.549 8.150 0.174 0.100 0.498 95 D N -1.108 119.405 120.400 0.189 0.000 2.422 95 D HA 0.243 nan 4.640 nan 0.000 0.218 95 D C -0.824 175.660 176.300 0.307 0.000 1.047 95 D CA 2.284 56.416 54.000 0.221 0.000 0.885 95 D CB 3.156 44.068 40.800 0.187 0.000 1.035 95 D HN 0.358 8.734 8.370 0.196 0.111 0.502 96 L N -1.367 120.032 121.223 0.295 0.000 2.436 96 L HA 0.540 nan 4.340 nan 0.000 0.268 96 L C -2.953 173.967 176.870 0.084 0.000 0.974 96 L CA -0.256 54.694 54.840 0.184 0.000 0.826 96 L CB 3.585 45.698 42.059 0.089 0.000 1.291 96 L HN -0.643 7.751 8.230 0.274 0.000 0.406 97 V N 6.912 126.817 119.914 -0.016 0.000 2.444 97 V HA 0.642 nan 4.120 nan 0.000 0.294 97 V C -1.420 174.417 176.094 -0.427 0.000 1.022 97 V CA -1.338 60.818 62.300 -0.240 0.000 0.850 97 V CB 1.410 33.059 31.823 -0.290 0.000 0.992 97 V HN 0.236 8.429 8.190 0.006 0.000 0.426 98 I N 5.630 125.943 120.570 -0.428 0.000 2.441 98 I HA 0.658 nan 4.170 nan 0.000 0.295 98 I C -1.511 174.321 176.117 -0.474 0.000 0.994 98 I CA -1.450 59.670 61.300 -0.300 0.000 1.144 98 I CB 2.706 40.671 38.000 -0.059 0.000 1.314 98 I HN 0.903 8.893 8.210 -0.367 0.000 0.445 99 F N 5.859 125.800 119.950 -0.015 0.000 2.402 99 F HA 0.480 nan 4.527 nan 0.000 0.355 99 F C -1.834 174.011 175.800 0.075 0.000 1.123 99 F CA -1.657 56.377 58.000 0.058 0.000 1.021 99 F CB 1.580 40.688 39.000 0.181 0.000 1.160 99 F HN 0.697 9.049 8.300 0.087 0.000 0.451 100 Q N 5.397 125.346 119.800 0.248 0.000 2.347 100 Q HA 0.813 nan 4.340 nan 0.000 0.262 100 Q C -1.923 174.201 176.000 0.207 0.000 0.980 100 Q CA -1.784 54.078 55.803 0.099 0.000 0.867 100 Q CB 1.726 30.582 28.738 0.197 0.000 1.242 100 Q HN 0.546 8.969 8.270 0.254 0.000 0.453 101 F N 1.541 121.489 119.950 -0.003 0.000 2.703 101 F HA 0.659 nan 4.527 nan 0.000 0.308 101 F C -3.371 172.399 175.800 -0.051 0.000 1.126 101 F CA -2.624 55.349 58.000 -0.046 0.000 0.959 101 F CB 1.771 40.711 39.000 -0.101 0.000 1.297 101 F HN 0.512 8.447 8.300 -0.609 0.000 0.441 102 P HA 0.355 nan 4.420 nan 0.000 0.282 102 P C -1.852 175.573 177.300 0.210 0.000 1.249 102 P CA -0.719 62.454 63.100 0.121 0.000 0.806 102 P CB 1.073 32.886 31.700 0.188 0.000 0.984 103 L N 2.861 124.172 121.223 0.146 0.000 2.477 103 L HA -0.058 nan 4.340 nan 0.000 0.272 103 L C -0.953 176.083 176.870 0.276 0.000 1.157 103 L CA 0.334 55.256 54.840 0.136 0.000 0.889 103 L CB -0.010 41.963 42.059 -0.144 0.000 1.158 103 L HN 0.053 8.309 8.230 0.044 0.000 0.473 104 Y N 6.942 127.244 120.300 0.003 0.000 2.388 104 Y HA 0.190 nan 4.550 nan 0.000 0.328 104 Y C -0.403 175.550 175.900 0.088 0.000 0.963 104 Y CA -2.118 55.950 58.100 -0.053 0.000 1.240 104 Y CB 0.497 38.968 38.460 0.019 0.000 1.118 104 Y HN 0.643 9.098 8.280 0.290 0.000 0.484 105 W N 5.895 127.321 121.300 0.210 0.000 6.111 105 W HA -0.377 nan 4.660 nan 0.000 0.409 105 W C -1.078 175.649 176.519 0.347 0.000 1.586 105 W CA 0.394 57.871 57.345 0.220 0.000 1.027 105 W CB -1.906 27.620 29.460 0.110 0.000 2.784 105 W HN 0.535 8.466 8.180 -0.415 0.000 1.485 106 F N -4.799 115.213 119.950 0.103 0.000 3.069 106 F HA -0.405 nan 4.527 nan 0.000 0.285 106 F C -1.347 174.479 175.800 0.044 0.000 0.827 106 F CA 0.974 58.935 58.000 -0.065 0.000 1.108 106 F CB -2.256 36.832 39.000 0.147 0.000 1.252 106 F HN 0.191 8.784 8.300 0.488 0.000 0.483 107 S N -2.017 113.823 115.700 0.234 0.000 2.929 107 S HA 0.242 nan 4.470 nan 0.000 0.311 107 S C -1.849 172.793 174.600 0.069 0.000 1.213 107 S CA -1.076 57.236 58.200 0.186 0.000 0.908 107 S CB 2.379 65.698 63.200 0.199 0.000 1.287 107 S HN -0.469 7.826 8.310 0.248 0.164 0.594 108 V N -2.337 117.497 119.914 -0.134 0.000 2.644 108 V HA 0.532 nan 4.120 nan 0.000 0.295 108 V C -1.725 174.257 176.094 -0.188 0.000 1.053 108 V CA -4.416 57.626 62.300 -0.430 0.000 0.987 108 V CB -0.768 30.609 31.823 -0.743 0.000 1.006 108 V HN 0.127 8.250 8.190 -0.111 0.000 0.472 109 P HA 0.022 nan 4.420 nan 0.000 0.267 109 P C 0.457 177.722 177.300 -0.059 0.000 1.200 109 P CA 0.174 63.144 63.100 -0.216 0.000 0.772 109 P CB 0.611 31.997 31.700 -0.522 0.000 0.855 110 A N 5.592 128.466 122.820 0.090 0.000 1.927 110 A HA -0.330 nan 4.320 nan 0.000 0.220 110 A C 2.081 179.668 177.584 0.006 0.000 1.185 110 A CA 3.231 55.308 52.037 0.066 0.000 0.639 110 A CB -0.326 18.743 19.000 0.114 0.000 0.820 110 A HN 0.637 8.925 8.150 0.230 0.000 0.451 111 I N -2.606 117.922 120.570 -0.070 0.000 2.361 111 I HA -0.345 nan 4.170 nan 0.000 0.251 111 I C 1.203 177.290 176.117 -0.050 0.000 1.133 111 I CA 2.546 63.779 61.300 -0.112 0.000 1.413 111 I CB 0.134 37.862 38.000 -0.453 0.000 1.073 111 I HN -0.171 7.984 8.210 -0.077 0.008 0.424 112 L N -0.432 120.710 121.223 -0.136 0.000 2.131 112 L HA -0.201 nan 4.340 nan 0.000 0.206 112 L C 1.399 178.255 176.870 -0.023 0.000 1.087 112 L CA 2.689 57.450 54.840 -0.132 0.000 0.767 112 L CB -0.672 41.203 42.059 -0.308 0.000 0.917 112 L HN -0.267 7.729 8.230 -0.183 0.124 0.441 113 K N -0.084 120.289 120.400 -0.046 0.000 2.097 113 K HA -0.266 nan 4.320 nan 0.000 0.206 113 K C 2.585 179.237 176.600 0.087 0.000 1.049 113 K CA 2.463 58.747 56.287 -0.004 0.000 0.933 113 K CB -0.793 31.702 32.500 -0.008 0.000 0.717 113 K HN 0.044 8.170 8.250 -0.075 0.079 0.442 114 G N -2.618 106.260 108.800 0.129 0.000 2.408 114 G HA2 -0.277 nan 3.960 nan 0.000 0.217 114 G HA3 -0.277 nan 3.960 nan 0.000 0.217 114 G C 0.273 175.377 174.900 0.339 0.000 1.150 114 G CA 1.708 46.926 45.100 0.196 0.000 0.776 114 G HN 0.146 8.489 8.290 0.099 0.006 0.542 115 W N 2.995 124.389 121.300 0.157 0.000 2.333 115 W HA -0.416 nan 4.660 nan 0.000 0.316 115 W C 1.585 178.165 176.519 0.102 0.000 1.215 115 W CA 4.212 61.586 57.345 0.049 0.000 1.278 115 W CB 0.170 29.472 29.460 -0.262 0.000 1.154 115 W HN -0.625 7.694 8.180 0.381 0.089 0.486 116 M N -2.966 116.876 119.600 0.403 0.000 2.159 116 M HA -0.540 nan 4.480 nan 0.000 0.263 116 M C 2.432 178.798 176.300 0.111 0.000 1.063 116 M CA 4.254 59.707 55.300 0.254 0.000 1.110 116 M CB -0.317 32.390 32.600 0.178 0.000 1.374 116 M HN -0.241 8.302 8.290 0.421 0.000 0.411 117 D N -1.177 119.291 120.400 0.113 0.000 2.144 117 D HA -0.219 nan 4.640 nan 0.000 0.200 117 D C 1.702 178.106 176.300 0.174 0.000 0.978 117 D CA 2.908 56.975 54.000 0.113 0.000 0.833 117 D CB -0.353 40.489 40.800 0.070 0.000 0.961 117 D HN 0.049 8.422 8.370 0.131 0.076 0.470 118 R N -2.260 118.332 120.500 0.154 0.000 2.156 118 R HA 0.067 nan 4.340 nan 0.000 0.207 118 R C 2.297 178.622 176.300 0.042 0.000 1.040 118 R CA 1.321 57.530 56.100 0.182 0.000 1.013 118 R CB 0.845 31.259 30.300 0.190 0.000 0.931 118 R HN -0.251 8.106 8.270 0.144 0.000 0.465 119 V N -1.306 118.522 119.914 -0.143 0.000 2.379 119 V HA -0.115 nan 4.120 nan 0.000 0.243 119 V C 1.090 177.112 176.094 -0.121 0.000 1.035 119 V CA 3.369 65.471 62.300 -0.331 0.000 1.035 119 V CB 0.442 31.675 31.823 -0.984 0.000 0.673 119 V HN 0.143 8.226 8.190 -0.179 0.000 0.457 120 L N 0.054 121.276 121.223 -0.002 0.000 2.650 120 L HA -0.010 nan 4.340 nan 0.000 0.239 120 L C 0.010 177.038 176.870 0.264 0.000 1.412 120 L CA -0.570 54.416 54.840 0.242 0.000 1.219 120 L CB -2.351 39.865 42.059 0.262 0.000 1.534 120 L HN -0.318 7.862 8.230 -0.083 0.000 0.430 121 C N -0.855 118.527 119.300 0.137 0.000 2.580 121 C HA 0.214 nan 4.460 nan 0.000 0.371 121 C C -0.481 174.323 174.990 -0.310 0.000 1.308 121 C CA -3.090 55.926 59.018 -0.004 0.000 2.428 121 C CB 2.031 29.722 27.740 -0.083 0.000 2.529 121 C HN 0.141 8.357 8.230 0.109 0.079 0.657 122 Q N 3.088 122.519 119.800 -0.616 0.000 2.395 122 Q HA -0.332 nan 4.340 nan 0.000 0.271 122 Q C 0.824 176.308 176.000 -0.859 0.000 1.026 122 Q CA 1.563 56.589 55.803 -1.294 0.000 0.900 122 Q CB 0.371 28.389 28.738 -1.201 0.000 1.266 122 Q HN 0.462 8.521 8.270 -0.351 0.000 0.430 123 G N 4.707 113.023 108.800 -0.807 0.000 2.383 123 G HA2 -0.343 nan 3.960 nan 0.000 0.229 123 G HA3 -0.343 nan 3.960 nan 0.000 0.229 123 G C -1.278 173.250 174.900 -0.621 0.000 1.089 123 G CA 0.562 45.413 45.100 -0.415 0.000 0.640 123 G HN 0.734 8.530 8.290 -0.941 -0.071 0.510 124 F N 2.726 122.031 119.950 -1.076 0.000 2.289 124 F HA 0.179 nan 4.527 nan 0.000 0.280 124 F C -0.016 175.587 175.800 -0.330 0.000 1.045 124 F CA 0.908 58.430 58.000 -0.797 0.000 1.236 124 F CB 1.249 39.765 39.000 -0.806 0.000 1.116 124 F HN -0.484 7.235 8.300 -0.791 0.107 0.550 125 A N -3.391 119.158 122.820 -0.452 0.000 2.081 125 A HA 0.042 nan 4.320 nan 0.000 0.214 125 A C -1.933 175.635 177.584 -0.027 0.000 1.158 125 A CA 1.500 53.358 52.037 -0.297 0.000 0.724 125 A CB 1.860 20.921 19.000 0.102 0.000 0.826 125 A HN -0.019 8.014 8.150 -0.194 0.000 0.463 126 F N -9.215 110.606 119.950 -0.215 0.000 2.807 126 F HA 0.534 nan 4.527 nan 0.000 0.316 126 F C -3.391 172.317 175.800 -0.154 0.000 1.162 126 F CA -1.835 56.059 58.000 -0.175 0.000 0.910 126 F CB 1.411 40.347 39.000 -0.106 0.000 1.314 126 F HN -0.899 7.102 8.300 -0.498 0.000 0.454 127 D N -1.152 119.241 120.400 -0.012 0.000 2.592 127 D HA 0.336 nan 4.640 nan 0.000 0.263 127 D C -2.107 174.315 176.300 0.202 0.000 1.132 127 D CA -1.103 52.854 54.000 -0.072 0.000 0.996 127 D CB 4.632 45.390 40.800 -0.069 0.000 1.442 127 D HN 0.143 8.480 8.370 0.155 0.126 0.486 128 I N 0.129 120.790 120.570 0.152 0.000 2.464 128 I HA 0.241 nan 4.170 nan 0.000 0.277 128 I C -1.216 174.994 176.117 0.154 0.000 1.040 128 I CA -3.149 58.304 61.300 0.255 0.000 1.153 128 I CB 0.469 38.599 38.000 0.216 0.000 1.274 128 I HN -0.149 8.096 8.210 0.058 0.000 0.469 129 P HA 0.371 nan 4.420 nan 0.000 0.276 129 P C -1.453 175.830 177.300 -0.028 0.000 1.244 129 P CA -0.623 62.517 63.100 0.067 0.000 0.801 129 P CB 1.963 33.634 31.700 -0.049 0.000 1.006 130 G N -2.234 106.448 108.800 -0.196 0.000 2.556 130 G HA2 -0.160 nan 3.960 nan 0.000 0.231 130 G HA3 -0.160 nan 3.960 nan 0.000 0.231 130 G C -2.420 172.377 174.900 -0.173 0.000 1.687 130 G CA -0.200 44.791 45.100 -0.181 0.000 0.917 130 G HN 0.112 8.092 8.290 -0.517 0.000 0.492 131 F N -5.186 114.533 119.950 -0.385 0.000 2.706 131 F HA 0.833 nan 4.527 nan 0.000 0.328 131 F C -1.063 174.367 175.800 -0.617 0.000 1.123 131 F CA -2.416 55.078 58.000 -0.844 0.000 0.978 131 F CB 1.526 39.420 39.000 -1.844 0.000 1.404 131 F HN -0.604 7.039 8.300 -1.096 0.000 0.497 132 Y N -1.461 118.522 120.300 -0.528 0.000 2.850 132 Y HA -0.627 nan 4.550 nan 0.000 0.469 132 Y C 1.958 177.660 175.900 -0.330 0.000 1.165 132 Y CA 2.502 60.254 58.100 -0.580 0.000 2.638 132 Y CB -1.937 36.241 38.460 -0.470 0.000 1.196 132 Y HN 0.389 7.890 8.280 -1.073 0.136 0.625 133 D N 0.888 121.298 120.400 0.016 0.000 2.182 133 D HA -0.136 nan 4.640 nan 0.000 0.201 133 D C 0.474 176.751 176.300 -0.038 0.000 0.986 133 D CA 2.513 56.557 54.000 0.074 0.000 0.847 133 D CB -0.252 40.584 40.800 0.059 0.000 0.942 133 D HN 0.345 8.727 8.370 0.020 0.000 0.467 134 S N -2.382 113.230 115.700 -0.148 0.000 2.561 134 S HA 0.197 nan 4.470 nan 0.000 0.245 134 S C 0.418 174.904 174.600 -0.191 0.000 1.001 134 S CA -0.584 57.516 58.200 -0.167 0.000 1.002 134 S CB 0.350 63.427 63.200 -0.206 0.000 0.805 134 S HN -0.511 7.648 8.310 -0.221 0.019 0.458 135 G N 0.392 109.081 108.800 -0.185 0.000 2.491 135 G HA2 -0.001 nan 3.960 nan 0.000 0.238 135 G HA3 -0.001 nan 3.960 nan 0.000 0.238 135 G C 0.011 174.806 174.900 -0.175 0.000 1.277 135 G CA -0.398 44.588 45.100 -0.190 0.000 0.851 135 G HN -0.556 7.489 8.290 -0.146 0.157 0.573 136 L N 3.563 124.678 121.223 -0.180 0.000 2.081 136 L HA -0.366 nan 4.340 nan 0.000 0.212 136 L C 1.279 177.979 176.870 -0.283 0.000 1.080 136 L CA 2.800 57.509 54.840 -0.219 0.000 0.754 136 L CB -0.037 41.867 42.059 -0.258 0.000 0.893 136 L HN 0.316 8.461 8.230 -0.142 0.000 0.433 137 L N -4.590 116.408 121.223 -0.376 0.000 2.682 137 L HA 0.059 nan 4.340 nan 0.000 0.240 137 L C -0.343 176.274 176.870 -0.421 0.000 1.178 137 L CA -1.099 53.437 54.840 -0.507 0.000 0.970 137 L CB -1.764 39.785 42.059 -0.849 0.000 1.179 137 L HN -0.291 7.714 8.230 -0.345 0.018 0.435 138 Q N -1.009 118.646 119.800 -0.243 0.000 2.395 138 Q HA -0.235 nan 4.340 nan 0.000 0.271 138 Q C 0.997 176.935 176.000 -0.103 0.000 1.026 138 Q CA 0.914 56.634 55.803 -0.138 0.000 0.900 138 Q CB -0.035 28.651 28.738 -0.088 0.000 1.266 138 Q HN -0.401 7.626 8.270 -0.218 0.112 0.430 139 G N 3.280 112.054 108.800 -0.043 0.000 2.308 139 G HA2 -0.454 nan 3.960 nan 0.000 0.221 139 G HA3 -0.454 nan 3.960 nan 0.000 0.221 139 G C -0.472 174.449 174.900 0.034 0.000 1.032 139 G CA -0.337 44.759 45.100 -0.007 0.000 0.623 139 G HN 0.371 8.649 8.290 -0.020 0.000 0.506 140 K N 2.232 122.639 120.400 0.011 0.000 2.168 140 K HA 0.294 nan 4.320 nan 0.000 0.258 140 K C -1.289 175.478 176.600 0.280 0.000 1.010 140 K CA -0.066 56.299 56.287 0.131 0.000 0.929 140 K CB 1.043 33.589 32.500 0.076 0.000 0.998 140 K HN -0.691 7.419 8.250 -0.090 0.085 0.479 141 L N -1.130 120.287 121.223 0.323 0.000 2.334 141 L HA 0.869 nan 4.340 nan 0.000 0.270 141 L C -1.554 175.459 176.870 0.237 0.000 1.018 141 L CA -1.429 53.561 54.840 0.251 0.000 0.811 141 L CB 2.589 44.723 42.059 0.125 0.000 1.271 141 L HN 0.121 8.532 8.230 0.303 0.000 0.443 142 A N 0.297 123.166 122.820 0.081 0.000 2.486 142 A HA 0.992 nan 4.320 nan 0.000 0.300 142 A C -3.066 174.498 177.584 -0.033 0.000 1.048 142 A CA -1.089 50.889 52.037 -0.098 0.000 0.696 142 A CB 3.531 22.328 19.000 -0.338 0.000 1.278 142 A HN 0.711 8.910 8.150 0.083 0.000 0.405 143 L N 1.128 122.345 121.223 -0.011 0.000 2.455 143 L HA 0.667 nan 4.340 nan 0.000 0.264 143 L C -2.591 174.344 176.870 0.107 0.000 0.968 143 L CA -1.023 53.834 54.840 0.028 0.000 0.827 143 L CB 3.835 45.908 42.059 0.023 0.000 1.317 143 L HN 0.470 8.667 8.230 -0.055 0.000 0.407 144 L N 4.321 125.590 121.223 0.076 0.000 2.280 144 L HA 0.490 nan 4.340 nan 0.000 0.287 144 L C -1.362 175.380 176.870 -0.213 0.000 1.023 144 L CA -1.097 53.791 54.840 0.079 0.000 0.819 144 L CB 1.105 43.258 42.059 0.156 0.000 1.212 144 L HN 0.630 8.877 8.230 0.028 0.000 0.420 145 S N 4.796 120.272 115.700 -0.374 0.000 2.466 145 S HA 0.474 nan 4.470 nan 0.000 0.313 145 S C -1.858 172.268 174.600 -0.791 0.000 1.078 145 S CA -1.058 56.762 58.200 -0.633 0.000 1.115 145 S CB 0.131 62.902 63.200 -0.715 0.000 1.006 145 S HN 0.881 8.941 8.310 -0.243 0.104 0.487 146 V N 7.895 127.369 119.914 -0.733 0.000 2.417 146 V HA 0.680 nan 4.120 nan 0.000 0.291 146 V C -0.949 174.858 176.094 -0.479 0.000 1.024 146 V CA -1.966 59.885 62.300 -0.748 0.000 0.861 146 V CB 1.673 33.177 31.823 -0.532 0.000 0.985 146 V HN 0.697 8.531 8.190 -0.592 0.000 0.436 147 T N 4.423 118.780 114.554 -0.328 0.000 2.902 147 T HA 0.715 nan 4.350 nan 0.000 0.283 147 T C -0.835 173.763 174.700 -0.171 0.000 1.009 147 T CA -2.452 59.541 62.100 -0.178 0.000 1.051 147 T CB 1.690 70.576 68.868 0.029 0.000 0.999 147 T HN 0.138 8.177 8.240 -0.335 0.000 0.474 148 T N -0.666 113.790 114.554 -0.163 0.000 2.916 148 T HA 0.527 nan 4.350 nan 0.000 0.292 148 T C 0.210 174.913 174.700 0.005 0.000 1.064 148 T CA -1.126 60.922 62.100 -0.087 0.000 1.011 148 T CB 3.143 71.954 68.868 -0.095 0.000 1.152 148 T HN -0.276 7.860 8.240 -0.175 0.000 0.510 149 G N -0.899 107.928 108.800 0.044 0.000 2.545 149 G HA2 0.156 nan 3.960 nan 0.000 0.212 149 G HA3 0.156 nan 3.960 nan 0.000 0.212 149 G C -0.533 174.418 174.900 0.085 0.000 1.144 149 G CA 0.069 45.190 45.100 0.035 0.000 0.813 149 G HN 0.333 8.650 8.290 0.044 0.000 0.531 150 G N -0.211 108.704 108.800 0.192 0.000 2.537 150 G HA2 0.180 nan 3.960 nan 0.000 0.273 150 G HA3 0.180 nan 3.960 nan 0.000 0.273 150 G C -0.968 174.103 174.900 0.284 0.000 1.189 150 G CA -1.295 43.928 45.100 0.205 0.000 0.881 150 G HN -0.453 7.989 8.290 0.254 0.000 0.535 151 T N -3.312 111.327 114.554 0.142 0.000 2.770 151 T HA 0.121 nan 4.350 nan 0.000 0.281 151 T C 1.110 175.765 174.700 -0.076 0.000 0.981 151 T CA -1.712 60.427 62.100 0.065 0.000 0.955 151 T CB 2.260 71.113 68.868 -0.025 0.000 1.060 151 T HN -0.322 7.955 8.240 0.062 0.000 0.531 152 A N -1.181 121.376 122.820 -0.439 0.000 1.902 152 A HA -0.132 nan 4.320 nan 0.000 0.217 152 A C 2.798 180.140 177.584 -0.402 0.000 1.181 152 A CA 3.005 54.487 52.037 -0.925 0.000 0.623 152 A CB -0.686 17.839 19.000 -0.791 0.000 0.818 152 A HN 0.427 8.399 8.150 -0.298 0.000 0.443 153 E N -1.831 118.231 120.200 -0.230 0.000 2.118 153 E HA -0.286 nan 4.350 nan 0.000 0.195 153 E C 2.126 178.658 176.600 -0.115 0.000 0.992 153 E CA 2.801 59.117 56.400 -0.141 0.000 0.804 153 E CB -0.653 28.987 29.700 -0.100 0.000 0.741 153 E HN 0.349 8.581 8.360 -0.213 0.000 0.458 154 M N -2.685 116.841 119.600 -0.125 0.000 2.279 154 M HA -0.321 nan 4.480 nan 0.000 0.264 154 M C 1.246 177.375 176.300 -0.285 0.000 1.062 154 M CA 3.446 58.631 55.300 -0.191 0.000 1.099 154 M CB 0.398 32.858 32.600 -0.233 0.000 1.394 154 M HN -0.768 7.441 8.290 -0.114 0.012 0.426 155 Y N -2.424 117.851 120.300 -0.043 0.000 2.867 155 Y HA 0.095 nan 4.550 nan 0.000 0.351 155 Y C -1.207 174.648 175.900 -0.075 0.000 1.046 155 Y CA -1.208 56.898 58.100 0.010 0.000 1.520 155 Y CB -1.832 36.714 38.460 0.144 0.000 1.337 155 Y HN -0.541 7.575 8.280 -0.010 0.157 0.525 156 T N -5.219 109.336 114.554 0.002 0.000 2.949 156 T HA 0.339 nan 4.350 nan 0.000 0.287 156 T C 0.894 175.585 174.700 -0.015 0.000 1.034 156 T CA -2.724 59.349 62.100 -0.044 0.000 1.018 156 T CB 2.612 71.446 68.868 -0.058 0.000 1.135 156 T HN -0.694 7.456 8.240 -0.023 0.076 0.532 157 K N 0.983 121.368 120.400 -0.025 0.000 2.044 157 K HA -0.275 nan 4.320 nan 0.000 0.210 157 K C 0.814 177.473 176.600 0.097 0.000 1.049 157 K CA 3.417 59.745 56.287 0.068 0.000 0.927 157 K CB -0.330 32.207 32.500 0.061 0.000 0.713 157 K HN 0.418 8.632 8.250 -0.060 0.000 0.443 158 T N -6.980 107.599 114.554 0.043 0.000 3.129 158 T HA 0.130 nan 4.350 nan 0.000 0.251 158 T C 0.278 174.992 174.700 0.024 0.000 1.117 158 T CA -0.816 61.305 62.100 0.035 0.000 1.034 158 T CB -0.621 68.255 68.868 0.014 0.000 0.968 158 T HN -0.336 7.914 8.240 0.017 0.000 0.526 159 G N 2.007 110.819 108.800 0.020 0.000 2.539 159 G HA2 -0.057 nan 3.960 nan 0.000 0.258 159 G HA3 -0.057 nan 3.960 nan 0.000 0.258 159 G C 0.548 175.454 174.900 0.012 0.000 1.202 159 G CA -1.007 44.089 45.100 -0.008 0.000 0.851 159 G HN -0.453 7.622 8.290 0.031 0.234 0.556 160 V N 2.936 122.841 119.914 -0.015 0.000 2.469 160 V HA -0.274 nan 4.120 nan 0.000 0.251 160 V C 0.299 176.417 176.094 0.040 0.000 1.064 160 V CA 2.369 64.672 62.300 0.006 0.000 1.066 160 V CB 0.036 31.852 31.823 -0.011 0.000 0.667 160 V HN 0.285 8.452 8.190 -0.037 0.000 0.461 161 N N -3.991 114.699 118.700 -0.016 0.000 2.280 161 N HA 0.102 nan 4.740 nan 0.000 0.192 161 N C -0.795 174.889 175.510 0.290 0.000 1.109 161 N CA -0.159 52.951 53.050 0.099 0.000 0.855 161 N CB 1.131 39.373 38.487 -0.408 0.000 0.974 161 N HN -0.184 8.103 8.380 -0.115 0.024 0.482 162 G N -1.558 107.371 108.800 0.214 0.000 2.860 162 G HA2 -0.342 nan 3.960 nan 0.000 0.553 162 G HA3 -0.342 nan 3.960 nan 0.000 0.553 162 G C -1.560 173.478 174.900 0.229 0.000 1.439 162 G CA -0.647 44.663 45.100 0.350 0.000 0.879 162 G HN -0.570 7.590 8.290 0.111 0.196 0.545 163 D N 0.117 120.440 120.400 -0.129 0.000 2.493 163 D HA -0.102 nan 4.640 nan 0.000 0.240 163 D C 1.677 177.791 176.300 -0.311 0.000 1.142 163 D CA -0.008 53.699 54.000 -0.488 0.000 0.872 163 D CB 0.489 40.614 40.800 -1.126 0.000 1.173 163 D HN -0.047 8.318 8.370 -0.007 0.000 0.467 164 S N 8.253 123.899 115.700 -0.090 0.000 2.400 164 S HA -0.352 nan 4.470 nan 0.000 0.232 164 S C 1.566 175.733 174.600 -0.723 0.000 1.025 164 S CA 3.375 61.438 58.200 -0.228 0.000 0.993 164 S CB 0.079 63.217 63.200 -0.104 0.000 0.808 164 S HN 0.133 8.421 8.310 -0.036 0.000 0.478 165 R N 0.350 120.539 120.500 -0.518 0.000 2.241 165 R HA -0.293 nan 4.340 nan 0.000 0.224 165 R C 2.257 178.535 176.300 -0.036 0.000 1.101 165 R CA 2.470 58.354 56.100 -0.360 0.000 0.995 165 R CB -0.330 29.621 30.300 -0.581 0.000 0.870 165 R HN -0.881 7.376 8.270 -0.514 -0.295 0.463 166 Y N -2.003 118.306 120.300 0.015 0.000 2.114 166 Y HA -0.324 nan 4.550 nan 0.000 0.284 166 Y C 2.503 178.641 175.900 0.397 0.000 1.143 166 Y CA 1.145 59.430 58.100 0.309 0.000 1.135 166 Y CB -0.588 38.123 38.460 0.419 0.000 0.980 166 Y HN -0.234 7.709 8.280 -0.289 0.163 0.499 167 F N -3.806 116.472 119.950 0.546 0.000 2.748 167 F HA -0.035 nan 4.527 nan 0.000 0.299 167 F C 0.413 176.439 175.800 0.376 0.000 1.154 167 F CA 0.501 58.784 58.000 0.473 0.000 1.446 167 F CB -1.133 38.117 39.000 0.417 0.000 1.112 167 F HN -0.761 7.698 8.300 0.264 0.000 0.584 168 L N -1.813 119.481 121.223 0.118 0.000 2.418 168 L HA -0.213 nan 4.340 nan 0.000 0.218 168 L C 1.313 178.371 176.870 0.313 0.000 1.125 168 L CA 1.315 56.294 54.840 0.231 0.000 0.835 168 L CB -0.409 41.766 42.059 0.194 0.000 0.953 168 L HN -0.931 7.071 8.230 -0.082 0.179 0.454 169 W N 0.676 122.013 121.300 0.061 0.000 2.301 169 W HA -0.316 nan 4.660 nan 0.000 0.325 169 W C -1.861 174.703 176.519 0.075 0.000 1.250 169 W CA 4.972 62.215 57.345 -0.169 0.000 1.261 169 W CB -2.727 26.739 29.460 0.010 0.000 1.157 169 W HN -0.661 7.768 8.180 0.479 0.038 0.473 170 P HA -0.298 nan 4.420 nan 0.000 0.215 170 P C 1.773 179.056 177.300 -0.028 0.000 1.157 170 P CA 3.420 66.551 63.100 0.052 0.000 0.868 170 P CB -0.235 31.579 31.700 0.191 0.000 0.788 171 L N -3.154 118.098 121.223 0.048 0.000 1.973 171 L HA -0.430 nan 4.340 nan 0.000 0.208 171 L C 2.198 179.064 176.870 -0.007 0.000 1.073 171 L CA 3.297 58.135 54.840 -0.002 0.000 0.746 171 L CB -0.618 41.470 42.059 0.049 0.000 0.891 171 L HN -0.431 7.885 8.230 0.143 0.000 0.433 172 Q N -2.925 116.911 119.800 0.060 0.000 2.016 172 Q HA -0.399 nan 4.340 nan 0.000 0.200 172 Q C 2.624 178.669 176.000 0.076 0.000 0.978 172 Q CA 3.604 59.461 55.803 0.090 0.000 0.833 172 Q CB 0.080 28.940 28.738 0.205 0.000 0.895 172 Q HN 0.406 8.744 8.270 0.114 0.000 0.427 173 H N -0.221 118.737 119.070 -0.188 0.000 2.344 173 H HA -0.109 nan 4.556 nan 0.000 0.307 173 H C 2.341 177.570 175.328 -0.165 0.000 1.057 173 H CA 2.880 58.764 56.048 -0.274 0.000 1.373 173 H CB 0.577 29.693 29.762 -1.076 0.000 1.421 173 H HN -0.110 7.989 8.280 -0.134 0.100 0.532 174 G N -2.838 105.796 108.800 -0.276 0.000 2.422 174 G HA2 -0.312 nan 3.960 nan 0.000 0.218 174 G HA3 -0.312 nan 3.960 nan 0.000 0.218 174 G C 0.619 175.376 174.900 -0.239 0.000 1.140 174 G CA 1.871 46.832 45.100 -0.230 0.000 0.775 174 G HN -0.006 8.041 8.290 -0.405 0.000 0.545 175 T N 3.266 117.746 114.554 -0.123 0.000 3.252 175 T HA 0.173 nan 4.350 nan 0.000 0.233 175 T C 2.081 176.840 174.700 0.099 0.000 0.975 175 T CA 1.731 63.795 62.100 -0.060 0.000 1.318 175 T CB 0.257 69.085 68.868 -0.067 0.000 1.014 175 T HN -0.592 7.586 8.240 -0.102 0.000 0.418 176 L N 1.343 122.634 121.223 0.114 0.000 1.955 176 L HA -0.511 nan 4.340 nan 0.000 0.213 176 L C 1.671 178.781 176.870 0.401 0.000 1.072 176 L CA 4.027 59.022 54.840 0.259 0.000 0.755 176 L CB -0.402 41.708 42.059 0.084 0.000 0.888 176 L HN 0.004 8.254 8.230 0.033 0.000 0.432 177 H N -0.966 118.194 119.070 0.151 0.000 2.387 177 H HA -0.355 nan 4.556 nan 0.000 0.299 177 H C 2.788 178.189 175.328 0.122 0.000 1.099 177 H CA 2.665 58.798 56.048 0.141 0.000 1.315 177 H CB 0.422 30.225 29.762 0.068 0.000 1.380 177 H HN -0.038 8.402 8.280 0.265 0.000 0.513 178 F N 0.577 120.403 119.950 -0.207 0.000 2.202 178 F HA -0.271 nan 4.527 nan 0.000 0.301 178 F C 1.100 176.730 175.800 -0.284 0.000 1.082 178 F CA 3.428 61.053 58.000 -0.625 0.000 1.313 178 F CB 0.100 38.632 39.000 -0.780 0.000 1.024 178 F HN -0.444 7.912 8.300 0.116 0.014 0.495 179 C N -2.537 116.798 119.300 0.058 0.000 2.626 179 C HA 0.086 nan 4.460 nan 0.000 0.266 179 C C -0.107 174.828 174.990 -0.093 0.000 1.317 179 C CA 0.169 59.214 59.018 0.044 0.000 1.716 179 C CB -1.512 26.362 27.740 0.222 0.000 1.819 179 C HN -0.284 7.943 8.230 0.210 0.129 0.578 180 G N -2.193 106.595 108.800 -0.020 0.000 2.213 180 G HA2 -0.373 nan 3.960 nan 0.000 0.226 180 G HA3 -0.373 nan 3.960 nan 0.000 0.226 180 G C -0.642 174.282 174.900 0.039 0.000 0.992 180 G CA 0.063 45.145 45.100 -0.030 0.000 0.632 180 G HN -0.015 8.100 8.290 0.045 0.201 0.511 181 F N 1.013 121.025 119.950 0.103 0.000 2.589 181 F HA -0.238 nan 4.527 nan 0.000 0.352 181 F C -0.014 175.829 175.800 0.071 0.000 1.168 181 F CA 2.018 60.076 58.000 0.097 0.000 1.353 181 F CB 0.439 39.517 39.000 0.129 0.000 1.116 181 F HN -0.802 7.582 8.300 0.249 0.065 0.608 182 K N 2.546 123.109 120.400 0.271 0.000 2.293 182 K HA 0.259 nan 4.320 nan 0.000 0.267 182 K C -1.632 175.011 176.600 0.072 0.000 1.010 182 K CA -0.894 55.451 56.287 0.097 0.000 0.875 182 K CB 1.182 33.721 32.500 0.065 0.000 1.106 182 K HN 0.434 8.890 8.250 0.343 0.000 0.450 183 V N 5.195 125.094 119.914 -0.025 0.000 2.432 183 V HA 0.399 nan 4.120 nan 0.000 0.271 183 V C -0.633 175.387 176.094 -0.123 0.000 1.046 183 V CA -0.339 61.920 62.300 -0.068 0.000 0.945 183 V CB -0.176 31.578 31.823 -0.114 0.000 0.992 183 V HN 0.673 8.812 8.190 -0.086 0.000 0.471 184 L N 5.858 127.031 121.223 -0.084 0.000 2.421 184 L HA 0.333 nan 4.340 nan 0.000 0.263 184 L C -0.565 176.246 176.870 -0.099 0.000 1.122 184 L CA -1.033 53.755 54.840 -0.087 0.000 0.804 184 L CB 1.298 43.320 42.059 -0.061 0.000 1.150 184 L HN 0.455 8.654 8.230 -0.051 0.000 0.457 185 A N 1.090 123.864 122.820 -0.076 0.000 2.580 185 A HA -0.069 nan 4.320 nan 0.000 0.244 185 A C -1.450 176.127 177.584 -0.012 0.000 1.045 185 A CA -1.348 50.673 52.037 -0.027 0.000 0.761 185 A CB -1.054 17.971 19.000 0.042 0.000 0.962 185 A HN 0.480 8.592 8.150 -0.063 0.000 0.512 186 P HA 0.044 nan 4.420 nan 0.000 0.270 186 P C -1.697 175.540 177.300 -0.104 0.000 1.223 186 P CA -0.450 62.621 63.100 -0.047 0.000 0.785 186 P CB 0.553 32.243 31.700 -0.016 0.000 0.923 187 Q N 1.575 121.234 119.800 -0.235 0.000 2.394 187 Q HA 0.329 nan 4.340 nan 0.000 0.259 187 Q C -1.587 174.156 176.000 -0.428 0.000 1.021 187 Q CA -1.187 54.403 55.803 -0.355 0.000 0.805 187 Q CB 1.151 29.464 28.738 -0.709 0.000 1.226 187 Q HN 0.627 8.633 8.270 -0.262 0.107 0.476 188 I N 7.252 127.589 120.570 -0.388 0.000 2.359 188 I HA 0.234 nan 4.170 nan 0.000 0.284 188 I C -0.517 175.244 176.117 -0.592 0.000 1.018 188 I CA -1.188 59.753 61.300 -0.599 0.000 1.173 188 I CB 0.789 38.278 38.000 -0.852 0.000 1.326 188 I HN 0.468 8.511 8.210 -0.278 0.000 0.462 189 S N 8.754 124.189 115.700 -0.440 0.000 2.955 189 S HA 0.175 nan 4.470 nan 0.000 0.294 189 S C -0.799 173.664 174.600 -0.227 0.000 1.198 189 S CA -1.189 56.905 58.200 -0.177 0.000 1.008 189 S CB -0.372 62.919 63.200 0.151 0.000 1.279 189 S HN 0.499 8.546 8.310 -0.438 0.000 0.508 190 F N 4.285 124.187 119.950 -0.080 0.000 2.578 190 F HA -0.330 nan 4.527 nan 0.000 0.376 190 F C 0.087 175.819 175.800 -0.113 0.000 1.085 190 F CA 1.049 59.002 58.000 -0.078 0.000 1.260 190 F CB 0.120 39.100 39.000 -0.032 0.000 1.095 190 F HN -0.453 7.824 8.300 -0.038 0.000 0.573 191 A N 4.394 127.279 122.820 0.108 0.000 2.208 191 A HA -0.308 nan 4.320 nan 0.000 0.277 191 A C -0.816 176.686 177.584 -0.137 0.000 1.377 191 A CA 0.149 52.186 52.037 -0.001 0.000 0.758 191 A CB -1.669 17.360 19.000 0.047 0.000 1.122 191 A HN 0.247 8.499 8.150 0.170 0.000 0.350 192 P HA -0.269 nan 4.420 nan 0.000 0.216 192 P C 0.381 177.492 177.300 -0.316 0.000 1.150 192 P CA 2.217 64.977 63.100 -0.568 0.000 0.837 192 P CB -0.080 30.894 31.700 -1.211 0.000 0.786 193 E N -3.471 116.612 120.200 -0.195 0.000 2.204 193 E HA -0.236 nan 4.350 nan 0.000 0.195 193 E C 1.519 178.074 176.600 -0.076 0.000 0.990 193 E CA 1.750 58.088 56.400 -0.103 0.000 0.821 193 E CB -0.462 29.204 29.700 -0.058 0.000 0.750 193 E HN 0.114 8.349 8.360 -0.183 0.015 0.477 194 I N -1.485 119.040 120.570 -0.075 0.000 2.703 194 I HA -0.139 nan 4.170 nan 0.000 0.259 194 I C 0.412 176.498 176.117 -0.052 0.000 1.151 194 I CA 0.282 61.553 61.300 -0.048 0.000 1.470 194 I CB 0.777 38.758 38.000 -0.031 0.000 1.112 194 I HN -0.562 7.452 8.210 -0.089 0.142 0.437 195 A N -0.073 122.700 122.820 -0.078 0.000 2.448 195 A HA -0.018 nan 4.320 nan 0.000 0.239 195 A C -0.607 176.946 177.584 -0.052 0.000 1.080 195 A CA 0.144 52.140 52.037 -0.068 0.000 0.779 195 A CB 0.562 19.503 19.000 -0.099 0.000 1.026 195 A HN -0.304 7.689 8.150 -0.109 0.092 0.499 196 S N 0.754 116.436 115.700 -0.029 0.000 2.617 196 S HA 0.044 nan 4.470 nan 0.000 0.269 196 S C 1.230 175.827 174.600 -0.004 0.000 1.292 196 S CA -0.485 57.706 58.200 -0.014 0.000 1.010 196 S CB 2.129 65.325 63.200 -0.006 0.000 0.944 196 S HN 0.036 8.648 8.310 -0.024 -0.316 0.536 197 E N 3.604 123.807 120.200 0.006 0.000 2.136 197 E HA -0.439 nan 4.350 nan 0.000 0.202 197 E C 1.760 178.380 176.600 0.034 0.000 1.019 197 E CA 4.001 60.414 56.400 0.023 0.000 0.819 197 E CB -0.526 29.187 29.700 0.021 0.000 0.739 197 E HN 0.824 9.186 8.360 0.003 0.000 0.458 198 E N -2.677 117.538 120.200 0.025 0.000 2.047 198 E HA -0.261 nan 4.350 nan 0.000 0.191 198 E C 2.687 179.310 176.600 0.038 0.000 0.987 198 E CA 3.075 59.492 56.400 0.029 0.000 0.799 198 E CB -0.686 29.026 29.700 0.020 0.000 0.752 198 E HN 0.344 8.702 8.360 0.017 0.012 0.449 199 E N -0.229 119.987 120.200 0.027 0.000 2.118 199 E HA -0.386 nan 4.350 nan 0.000 0.195 199 E C 2.705 179.337 176.600 0.054 0.000 0.992 199 E CA 2.929 59.346 56.400 0.029 0.000 0.804 199 E CB -0.228 29.475 29.700 0.006 0.000 0.741 199 E HN -0.672 7.630 8.360 0.016 0.067 0.458 200 R N -0.976 119.555 120.500 0.052 0.000 2.070 200 R HA -0.332 nan 4.340 nan 0.000 0.233 200 R C 2.407 178.851 176.300 0.240 0.000 1.137 200 R CA 3.517 59.699 56.100 0.136 0.000 0.945 200 R CB -0.100 30.262 30.300 0.104 0.000 0.845 200 R HN 0.281 8.559 8.270 0.028 0.009 0.430 201 K N -1.017 119.468 120.400 0.142 0.000 2.152 201 K HA -0.332 nan 4.320 nan 0.000 0.206 201 K C 2.571 179.231 176.600 0.100 0.000 1.048 201 K CA 3.142 59.494 56.287 0.109 0.000 0.933 201 K CB -0.466 32.073 32.500 0.066 0.000 0.721 201 K HN -0.032 8.280 8.250 0.103 0.000 0.447 202 G N -1.507 107.350 108.800 0.096 0.000 2.408 202 G HA2 -0.236 nan 3.960 nan 0.000 0.217 202 G HA3 -0.236 nan 3.960 nan 0.000 0.217 202 G C 1.215 176.183 174.900 0.114 0.000 1.150 202 G CA 1.985 47.136 45.100 0.085 0.000 0.776 202 G HN 0.157 8.393 8.290 0.089 0.109 0.542 203 M N 1.873 121.573 119.600 0.167 0.000 2.132 203 M HA -0.360 nan 4.480 nan 0.000 0.263 203 M C 2.273 178.684 176.300 0.186 0.000 1.065 203 M CA 4.019 59.451 55.300 0.219 0.000 1.122 203 M CB -0.010 32.818 32.600 0.381 0.000 1.365 203 M HN -0.316 7.984 8.290 0.176 0.096 0.411 204 V N -0.869 119.135 119.914 0.150 0.000 2.358 204 V HA -0.417 nan 4.120 nan 0.000 0.246 204 V C 1.836 177.983 176.094 0.089 0.000 1.047 204 V CA 4.342 66.665 62.300 0.038 0.000 1.035 204 V CB -1.333 30.475 31.823 -0.025 0.000 0.658 204 V HN 0.161 8.478 8.190 0.213 0.000 0.452 205 A N -1.118 121.747 122.820 0.075 0.000 1.877 205 A HA -0.355 nan 4.320 nan 0.000 0.216 205 A C 1.620 179.247 177.584 0.071 0.000 1.186 205 A CA 3.406 55.474 52.037 0.052 0.000 0.620 205 A CB -0.857 18.169 19.000 0.042 0.000 0.822 205 A HN 0.286 8.378 8.150 0.082 0.107 0.443 206 A N -1.492 121.390 122.820 0.103 0.000 1.940 206 A HA -0.299 nan 4.320 nan 0.000 0.219 206 A C 1.599 179.298 177.584 0.191 0.000 1.176 206 A CA 2.921 55.029 52.037 0.118 0.000 0.631 206 A CB -0.945 18.124 19.000 0.116 0.000 0.814 206 A HN 0.129 8.235 8.150 0.106 0.107 0.446 207 W N -1.066 120.201 121.300 -0.055 0.000 2.380 207 W HA -0.479 nan 4.660 nan 0.000 0.317 207 W C 1.439 177.905 176.519 -0.088 0.000 1.196 207 W CA 2.564 59.857 57.345 -0.087 0.000 1.307 207 W CB 0.495 29.879 29.460 -0.127 0.000 1.157 207 W HN -0.426 7.827 8.180 0.291 0.102 0.483 208 S N -0.640 114.994 115.700 -0.109 0.000 2.359 208 S HA -0.570 nan 4.470 nan 0.000 0.224 208 S C 1.907 176.390 174.600 -0.194 0.000 1.035 208 S CA 4.093 62.139 58.200 -0.258 0.000 1.018 208 S CB -0.697 62.419 63.200 -0.140 0.000 0.876 208 S HN -0.429 7.910 8.310 0.049 0.000 0.448 209 Q N 1.186 120.937 119.800 -0.082 0.000 2.077 209 Q HA -0.427 nan 4.340 nan 0.000 0.206 209 Q C 1.980 177.938 176.000 -0.071 0.000 0.989 209 Q CA 3.028 58.799 55.803 -0.054 0.000 0.853 209 Q CB -0.001 28.733 28.738 -0.006 0.000 0.907 209 Q HN 0.146 8.395 8.270 -0.035 0.000 0.418 210 R N -1.162 119.309 120.500 -0.049 0.000 2.081 210 R HA -0.256 nan 4.340 nan 0.000 0.235 210 R C 3.013 179.210 176.300 -0.172 0.000 1.131 210 R CA 2.879 58.950 56.100 -0.048 0.000 0.960 210 R CB -0.134 30.213 30.300 0.079 0.000 0.856 210 R HN -0.411 7.859 8.270 -0.000 0.000 0.436 211 L N -2.956 118.061 121.223 -0.343 0.000 2.191 211 L HA -0.281 nan 4.340 nan 0.000 0.212 211 L C 2.379 179.088 176.870 -0.270 0.000 1.103 211 L CA 2.531 57.100 54.840 -0.452 0.000 0.769 211 L CB -0.431 41.219 42.059 -0.681 0.000 0.908 211 L HN -0.059 7.853 8.230 -0.383 0.088 0.438 212 Q N -1.960 117.735 119.800 -0.175 0.000 2.181 212 Q HA -0.264 nan 4.340 nan 0.000 0.205 212 Q C 0.941 176.918 176.000 -0.039 0.000 0.980 212 Q CA 2.686 58.438 55.803 -0.084 0.000 0.862 212 Q CB 0.079 28.780 28.738 -0.062 0.000 0.905 212 Q HN -0.364 7.664 8.270 -0.180 0.134 0.429 213 T N -6.712 107.803 114.554 -0.066 0.000 3.228 213 T HA 0.392 nan 4.350 nan 0.000 0.278 213 T C 0.449 175.100 174.700 -0.081 0.000 1.014 213 T CA -1.479 60.603 62.100 -0.029 0.000 0.904 213 T CB 0.194 69.053 68.868 -0.015 0.000 1.110 213 T HN -0.506 7.657 8.240 -0.098 0.018 0.541 214 I N 3.405 123.843 120.570 -0.220 0.000 2.335 214 I HA -0.337 nan 4.170 nan 0.000 0.251 214 I C 0.322 176.193 176.117 -0.410 0.000 1.129 214 I CA 2.795 63.861 61.300 -0.391 0.000 1.402 214 I CB 0.218 37.830 38.000 -0.647 0.000 1.069 214 I HN -0.479 7.404 8.210 -0.232 0.188 0.424 215 W N -4.223 117.057 121.300 -0.035 0.000 3.180 215 W HA -0.138 nan 4.660 nan 0.000 0.254 215 W C 0.207 176.717 176.519 -0.014 0.000 1.318 215 W CA 0.802 58.134 57.345 -0.022 0.000 1.608 215 W CB -0.505 28.939 29.460 -0.026 0.000 1.124 215 W HN -0.224 7.847 8.180 -0.143 0.023 0.694 216 K N -3.245 117.230 120.400 0.125 0.000 2.353 216 K HA 0.067 nan 4.320 nan 0.000 0.195 216 K C 0.103 176.728 176.600 0.042 0.000 1.031 216 K CA -0.209 56.129 56.287 0.084 0.000 1.079 216 K CB 0.677 33.214 32.500 0.062 0.000 0.857 216 K HN -0.472 7.640 8.250 0.060 0.174 0.535 217 E N 0.753 120.960 120.200 0.011 0.000 2.390 217 E HA -0.095 nan 4.350 nan 0.000 0.261 217 E C -0.891 175.712 176.600 0.004 0.000 1.076 217 E CA 0.454 56.851 56.400 -0.006 0.000 0.905 217 E CB 0.805 30.481 29.700 -0.040 0.000 0.984 217 E HN -0.664 7.638 8.360 -0.007 0.054 0.427 218 E N 1.707 121.907 120.200 -0.001 0.000 2.202 218 E HA 0.363 nan 4.350 nan 0.000 0.272 218 E C -1.678 174.905 176.600 -0.029 0.000 0.951 218 E CA -2.654 53.743 56.400 -0.004 0.000 0.813 218 E CB 0.022 29.723 29.700 0.002 0.000 1.151 218 E HN 0.135 8.494 8.360 -0.002 0.000 0.398 219 P HA 0.212 nan 4.420 nan 0.000 0.271 219 P C -0.569 176.650 177.300 -0.135 0.000 1.218 219 P CA -0.432 62.617 63.100 -0.086 0.000 0.780 219 P CB 0.562 32.219 31.700 -0.072 0.000 0.901 220 I N -2.028 118.398 120.570 -0.239 0.000 2.882 220 I HA 0.311 nan 4.170 nan 0.000 0.286 220 I C -1.397 174.485 176.117 -0.391 0.000 1.139 220 I CA -2.809 58.260 61.300 -0.384 0.000 1.379 220 I CB -0.853 36.665 38.000 -0.803 0.000 1.410 220 I HN 0.303 8.364 8.210 -0.249 0.000 0.594 221 P HA 0.061 nan 4.420 nan 0.000 0.268 221 P C -1.446 175.732 177.300 -0.203 0.000 1.541 221 P CA -0.756 62.251 63.100 -0.155 0.000 1.093 221 P CB -1.235 30.486 31.700 0.035 0.000 1.551 222 C N 5.957 125.121 119.300 -0.226 0.000 2.894 222 C HA -0.030 nan 4.460 nan 0.000 0.430 222 C C -0.232 174.938 174.990 0.300 0.000 1.048 222 C CA 0.375 59.366 59.018 -0.045 0.000 1.158 222 C CB -2.439 25.213 27.740 -0.147 0.000 1.634 222 C HN 0.127 8.193 8.230 -0.274 0.000 0.565 223 T N 2.529 117.317 114.554 0.390 0.000 2.910 223 T HA 0.305 nan 4.350 nan 0.000 0.287 223 T C -0.023 175.057 174.700 0.632 0.000 1.050 223 T CA -1.701 60.679 62.100 0.466 0.000 1.011 223 T CB 3.093 72.167 68.868 0.343 0.000 1.195 223 T HN 0.070 8.478 8.240 0.337 0.035 0.540 224 A N -0.505 122.618 122.820 0.504 0.000 1.969 224 A HA -0.122 nan 4.320 nan 0.000 0.218 224 A C 1.593 179.374 177.584 0.328 0.000 1.169 224 A CA 2.957 55.212 52.037 0.362 0.000 0.635 224 A CB -0.691 18.435 19.000 0.210 0.000 0.810 224 A HN 0.627 9.026 8.150 0.414 0.000 0.445 225 H N -1.768 117.454 119.070 0.253 0.000 2.387 225 H HA -0.222 nan 4.556 nan 0.000 0.299 225 H C 2.307 177.728 175.328 0.155 0.000 1.090 225 H CA 3.656 59.817 56.048 0.189 0.000 1.332 225 H CB -0.001 29.855 29.762 0.155 0.000 1.386 225 H HN -0.008 8.513 8.280 0.430 0.017 0.516 226 W N -0.057 121.250 121.300 0.012 0.000 2.358 226 W HA -0.395 nan 4.660 nan 0.000 0.303 226 W C 1.951 178.282 176.519 -0.313 0.000 1.208 226 W CA 4.962 62.216 57.345 -0.152 0.000 1.274 226 W CB -0.031 29.343 29.460 -0.143 0.000 1.138 226 W HN -0.424 8.048 8.180 0.487 0.000 0.515 227 H N -2.518 116.526 119.070 -0.042 0.000 2.403 227 H HA -0.212 nan 4.556 nan 0.000 0.298 227 H C 1.561 176.510 175.328 -0.632 0.000 1.059 227 H CA 3.856 59.629 56.048 -0.458 0.000 1.363 227 H CB 0.475 29.838 29.762 -0.665 0.000 1.410 227 H HN -0.712 7.734 8.280 0.276 0.000 0.528 228 F N -5.892 114.151 119.950 0.154 0.000 2.694 228 F HA 0.076 nan 4.527 nan 0.000 0.292 228 F C -0.364 175.429 175.800 -0.011 0.000 1.121 228 F CA -0.449 57.636 58.000 0.143 0.000 1.352 228 F CB 1.363 40.352 39.000 -0.018 0.000 1.107 228 F HN -0.254 7.885 8.300 -0.268 0.000 0.597 229 G N -0.505 108.213 108.800 -0.136 0.000 2.367 229 G HA2 -0.412 nan 3.960 nan 0.000 0.295 229 G HA3 -0.412 nan 3.960 nan 0.000 0.295 229 G C -1.037 173.819 174.900 -0.073 0.000 1.019 229 G CA 0.076 44.962 45.100 -0.356 0.000 1.224 229 G HN -0.186 7.857 8.290 -0.215 0.118 0.510 230 Q N 0.000 119.851 119.800 0.084 0.000 2.315 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 230 Q CB 0.000 28.833 28.738 0.158 0.000 1.108 230 Q HN 0.000 8.343 8.270 0.121 0.000 0.481