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_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 0.000 177.523 177.584 -0.101 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 G N 0.977 109.692 108.800 -0.142 0.000 2.796 2 G HA2 -0.179 nan 3.960 nan 0.000 0.571 2 G HA3 -0.179 nan 3.960 nan 0.000 0.571 2 G C -1.559 173.194 174.900 -0.244 0.000 1.370 2 G CA -0.490 44.504 45.100 -0.177 0.000 0.856 2 G HN 0.260 8.460 8.290 -0.149 0.000 0.538 3 K N 0.322 120.550 120.400 -0.285 0.000 2.464 3 K HA 0.271 nan 4.320 nan 0.000 0.253 3 K C -1.861 174.662 176.600 -0.128 0.000 0.933 3 K CA -1.339 54.743 56.287 -0.341 0.000 0.801 3 K CB 3.235 35.199 32.500 -0.895 0.000 1.271 3 K HN 0.178 8.285 8.250 -0.238 0.000 0.430 4 K N 1.316 121.704 120.400 -0.020 0.000 2.292 4 K HA 0.748 nan 4.320 nan 0.000 0.257 4 K C -1.278 175.408 176.600 0.143 0.000 0.940 4 K CA -0.890 55.431 56.287 0.056 0.000 0.811 4 K CB 2.352 34.883 32.500 0.051 0.000 1.120 4 K HN 0.289 8.823 8.250 -0.020 -0.296 0.428 5 V N 3.920 123.913 119.914 0.132 0.000 2.540 5 V HA 0.776 nan 4.120 nan 0.000 0.302 5 V C -2.038 174.087 176.094 0.051 0.000 1.035 5 V CA -1.177 61.199 62.300 0.127 0.000 0.873 5 V CB 2.809 34.713 31.823 0.136 0.000 0.992 5 V HN 1.024 9.271 8.190 0.094 0.000 0.428 6 L N 7.091 128.322 121.223 0.014 0.000 2.305 6 L HA 0.862 nan 4.340 nan 0.000 0.284 6 L C -2.258 174.521 176.870 -0.151 0.000 1.013 6 L CA -1.348 53.468 54.840 -0.040 0.000 0.819 6 L CB 3.310 45.366 42.059 -0.005 0.000 1.227 6 L HN 0.732 8.974 8.230 0.020 0.000 0.417 7 I N 8.117 128.604 120.570 -0.139 0.000 2.330 7 I HA 0.284 nan 4.170 nan 0.000 0.286 7 I C -1.159 174.834 176.117 -0.207 0.000 1.025 7 I CA -0.923 60.275 61.300 -0.170 0.000 1.197 7 I CB 0.713 38.669 38.000 -0.074 0.000 1.358 7 I HN 0.970 9.127 8.210 -0.088 0.000 0.467 8 V N 9.051 128.725 119.914 -0.400 0.000 2.338 8 V HA 0.103 nan 4.120 nan 0.000 0.255 8 V C -1.033 174.984 176.094 -0.128 0.000 1.082 8 V CA -0.783 61.252 62.300 -0.441 0.000 0.951 8 V CB -1.857 29.431 31.823 -0.892 0.000 1.102 8 V HN 0.770 8.614 8.190 -0.578 0.000 0.489 9 Y N 9.722 129.928 120.300 -0.157 0.000 2.308 9 Y HA 0.399 nan 4.550 nan 0.000 0.329 9 Y C -2.627 173.285 175.900 0.020 0.000 1.111 9 Y CA -1.967 56.117 58.100 -0.028 0.000 1.179 9 Y CB 2.675 41.134 38.460 -0.002 0.000 1.201 9 Y HN 0.285 8.594 8.280 0.049 0.000 0.483 10 A N 8.666 131.294 122.820 -0.320 0.000 2.893 10 A HA 0.316 nan 4.320 nan 0.000 0.333 10 A C -2.261 175.247 177.584 -0.127 0.000 1.152 10 A CA -0.492 51.401 52.037 -0.241 0.000 0.782 10 A CB 0.606 19.533 19.000 -0.121 0.000 1.108 10 A HN 0.608 8.683 8.150 -0.126 0.000 0.469 11 H N 3.399 122.224 119.070 -0.408 0.000 3.085 11 H HA 0.157 nan 4.556 nan 0.000 0.356 11 H C -1.219 173.881 175.328 -0.381 0.000 1.178 11 H CA -0.142 55.698 56.048 -0.347 0.000 1.214 11 H CB 3.355 32.952 29.762 -0.274 0.000 1.881 11 H HN -0.184 7.800 8.280 -0.493 0.000 0.538 12 Q N 2.434 121.953 119.800 -0.469 0.000 2.137 12 Q HA -0.070 nan 4.340 nan 0.000 0.198 12 Q C 0.028 176.064 176.000 0.060 0.000 0.960 12 Q CA 2.105 57.704 55.803 -0.341 0.000 0.847 12 Q CB 0.598 29.045 28.738 -0.485 0.000 0.915 12 Q HN 0.285 8.038 8.270 -0.863 0.000 0.448 13 E N -0.464 119.915 120.200 0.298 0.000 2.156 13 E HA 0.373 nan 4.350 nan 0.000 0.279 13 E C -1.725 174.954 176.600 0.131 0.000 0.965 13 E CA -3.500 53.005 56.400 0.175 0.000 0.789 13 E CB 0.753 30.544 29.700 0.151 0.000 1.098 13 E HN -0.711 8.053 8.360 0.672 0.000 0.397 14 P HA -0.117 nan 4.420 nan 0.000 0.221 14 P C -0.382 176.926 177.300 0.012 0.000 1.150 14 P CA 1.395 64.543 63.100 0.079 0.000 0.800 14 P CB 0.339 32.078 31.700 0.063 0.000 0.787 15 K N -4.460 115.947 120.400 0.011 0.000 2.458 15 K HA 0.007 nan 4.320 nan 0.000 0.194 15 K C -0.157 176.434 176.600 -0.016 0.000 1.024 15 K CA -0.229 56.057 56.287 -0.003 0.000 1.108 15 K CB -0.043 32.466 32.500 0.014 0.000 0.846 15 K HN -0.500 7.991 8.250 0.031 -0.222 0.518 16 S N 0.234 115.893 115.700 -0.068 0.000 2.632 16 S HA 0.007 nan 4.470 nan 0.000 0.267 16 S C 0.778 175.339 174.600 -0.065 0.000 1.276 16 S CA -0.448 57.685 58.200 -0.113 0.000 0.998 16 S CB 1.889 64.822 63.200 -0.445 0.000 0.953 16 S HN -0.666 7.414 8.310 -0.078 0.183 0.547 17 F N 3.438 123.305 119.950 -0.138 0.000 2.192 17 F HA -0.338 nan 4.527 nan 0.000 0.301 17 F C 1.041 176.770 175.800 -0.119 0.000 1.079 17 F CA 4.199 62.140 58.000 -0.099 0.000 1.303 17 F CB 0.222 39.177 39.000 -0.074 0.000 1.024 17 F HN 0.477 8.877 8.300 0.167 0.000 0.494 18 N N -1.446 117.232 118.700 -0.037 0.000 2.142 18 N HA -0.326 nan 4.740 nan 0.000 0.186 18 N C 2.292 177.797 175.510 -0.009 0.000 1.023 18 N CA 3.768 56.804 53.050 -0.024 0.000 0.852 18 N CB -0.219 38.295 38.487 0.045 0.000 0.998 18 N HN 0.128 8.443 8.380 -0.080 0.017 0.424 19 G N -0.302 108.461 108.800 -0.061 0.000 2.418 19 G HA2 -0.291 nan 3.960 nan 0.000 0.217 19 G HA3 -0.291 nan 3.960 nan 0.000 0.217 19 G C 1.252 176.028 174.900 -0.207 0.000 1.158 19 G CA 1.978 47.003 45.100 -0.124 0.000 0.771 19 G HN -0.448 7.644 8.290 -0.174 0.093 0.545 20 S N 3.586 119.169 115.700 -0.195 0.000 2.356 20 S HA -0.368 nan 4.470 nan 0.000 0.223 20 S C 2.127 176.601 174.600 -0.210 0.000 1.032 20 S CA 3.798 61.870 58.200 -0.213 0.000 1.005 20 S CB -0.173 62.865 63.200 -0.270 0.000 0.867 20 S HN -0.004 8.196 8.310 -0.183 0.000 0.449 21 L N 0.569 121.631 121.223 -0.269 0.000 2.083 21 L HA -0.362 nan 4.340 nan 0.000 0.209 21 L C 1.907 178.830 176.870 0.087 0.000 1.083 21 L CA 3.050 57.820 54.840 -0.117 0.000 0.752 21 L CB -0.571 41.283 42.059 -0.342 0.000 0.899 21 L HN 0.032 8.046 8.230 -0.360 0.000 0.433 22 K N -0.634 119.717 120.400 -0.082 0.000 2.062 22 K HA -0.317 nan 4.320 nan 0.000 0.205 22 K C 2.330 178.846 176.600 -0.139 0.000 1.051 22 K CA 3.004 59.212 56.287 -0.131 0.000 0.941 22 K CB -0.423 31.786 32.500 -0.486 0.000 0.719 22 K HN -0.175 7.876 8.250 -0.165 0.100 0.440 23 N N 0.378 118.974 118.700 -0.174 0.000 2.120 23 N HA -0.259 nan 4.740 nan 0.000 0.188 23 N C 2.621 178.071 175.510 -0.100 0.000 1.024 23 N CA 2.922 55.889 53.050 -0.139 0.000 0.852 23 N CB -0.193 38.214 38.487 -0.132 0.000 1.003 23 N HN -0.103 8.151 8.380 -0.208 0.000 0.424 24 V N 0.162 120.029 119.914 -0.079 0.000 2.343 24 V HA -0.387 nan 4.120 nan 0.000 0.247 24 V C 1.307 177.308 176.094 -0.154 0.000 1.051 24 V CA 4.491 66.736 62.300 -0.091 0.000 1.036 24 V CB -0.948 30.848 31.823 -0.046 0.000 0.654 24 V HN 0.360 8.508 8.190 -0.071 0.000 0.451 25 A N -1.140 121.600 122.820 -0.134 0.000 1.883 25 A HA -0.341 nan 4.320 nan 0.000 0.217 25 A C 2.008 179.499 177.584 -0.156 0.000 1.186 25 A CA 3.600 55.500 52.037 -0.228 0.000 0.624 25 A CB -0.926 18.048 19.000 -0.043 0.000 0.822 25 A HN -0.417 7.732 8.150 -0.003 0.000 0.444 26 V N -1.424 118.428 119.914 -0.103 0.000 2.332 26 V HA -0.546 nan 4.120 nan 0.000 0.248 26 V C 2.162 178.209 176.094 -0.079 0.000 1.055 26 V CA 4.383 66.634 62.300 -0.081 0.000 1.038 26 V CB -1.143 30.633 31.823 -0.079 0.000 0.651 26 V HN -0.053 8.081 8.190 -0.093 0.000 0.450 27 D N -0.487 119.859 120.400 -0.091 0.000 2.088 27 D HA -0.324 nan 4.640 nan 0.000 0.191 27 D C 2.281 178.530 176.300 -0.083 0.000 0.992 27 D CA 3.437 57.389 54.000 -0.080 0.000 0.831 27 D CB -0.761 39.989 40.800 -0.083 0.000 0.973 27 D HN -0.097 8.122 8.370 -0.100 0.091 0.447 28 E N 0.225 120.353 120.200 -0.120 0.000 2.058 28 E HA -0.250 nan 4.350 nan 0.000 0.194 28 E C 2.611 179.164 176.600 -0.078 0.000 0.997 28 E CA 2.598 58.926 56.400 -0.120 0.000 0.801 28 E CB -0.316 29.265 29.700 -0.198 0.000 0.746 28 E HN -0.247 8.023 8.360 -0.150 0.000 0.450 29 L N -1.790 119.384 121.223 -0.081 0.000 2.083 29 L HA -0.335 nan 4.340 nan 0.000 0.209 29 L C 2.196 179.072 176.870 0.010 0.000 1.083 29 L CA 3.071 57.910 54.840 -0.003 0.000 0.752 29 L CB -0.464 41.593 42.059 -0.003 0.000 0.899 29 L HN -0.115 8.039 8.230 -0.127 0.000 0.433 30 S N -1.283 114.405 115.700 -0.019 0.000 2.368 30 S HA -0.250 nan 4.470 nan 0.000 0.224 30 S C 2.866 177.455 174.600 -0.018 0.000 1.029 30 S CA 3.432 61.622 58.200 -0.017 0.000 0.988 30 S CB -0.289 62.895 63.200 -0.027 0.000 0.838 30 S HN 0.042 8.329 8.310 -0.039 0.000 0.462 31 R N 2.175 122.660 120.500 -0.025 0.000 2.096 31 R HA -0.229 nan 4.340 nan 0.000 0.235 31 R C 1.987 178.279 176.300 -0.013 0.000 1.127 31 R CA 2.657 58.743 56.100 -0.023 0.000 0.968 31 R CB -0.106 30.175 30.300 -0.032 0.000 0.861 31 R HN 0.066 8.243 8.270 -0.034 0.072 0.440 32 Q N -3.965 115.836 119.800 0.000 0.000 2.437 32 Q HA -0.114 nan 4.340 nan 0.000 0.210 32 Q C 0.224 176.219 176.000 -0.008 0.000 0.972 32 Q CA 0.648 56.461 55.803 0.015 0.000 0.903 32 Q CB 0.421 29.206 28.738 0.078 0.000 0.967 32 Q HN -0.211 7.966 8.270 0.001 0.093 0.486 33 G N -2.433 106.359 108.800 -0.013 0.000 2.132 33 G HA2 -0.417 nan 3.960 nan 0.000 0.234 33 G HA3 -0.417 nan 3.960 nan 0.000 0.234 33 G C -0.295 174.584 174.900 -0.036 0.000 0.989 33 G CA -0.103 44.980 45.100 -0.027 0.000 0.676 33 G HN -0.310 7.758 8.290 -0.008 0.216 0.522 34 C N -0.229 119.063 119.300 -0.014 0.000 2.595 34 C HA 0.275 nan 4.460 nan 0.000 0.384 34 C C 0.740 175.729 174.990 -0.002 0.000 1.289 34 C CA -0.158 58.853 59.018 -0.012 0.000 2.372 34 C CB 0.457 28.244 27.740 0.078 0.000 2.593 34 C HN -0.185 8.013 8.230 0.009 0.037 0.639 35 T N 6.090 120.642 114.554 -0.003 0.000 2.729 35 T HA 0.148 nan 4.350 nan 0.000 0.296 35 T C -1.559 173.157 174.700 0.027 0.000 0.928 35 T CA 0.987 63.090 62.100 0.006 0.000 1.045 35 T CB 0.042 68.911 68.868 0.001 0.000 0.902 35 T HN 0.630 8.860 8.240 -0.017 0.000 0.500 36 V N 7.202 127.127 119.914 0.019 0.000 2.448 36 V HA 0.681 nan 4.120 nan 0.000 0.295 36 V C -0.617 175.483 176.094 0.011 0.000 1.025 36 V CA -1.049 61.262 62.300 0.018 0.000 0.859 36 V CB 1.367 33.193 31.823 0.004 0.000 0.988 36 V HN 0.412 8.608 8.190 0.010 0.000 0.431 37 T N 8.818 123.380 114.554 0.012 0.000 2.863 37 T HA 0.451 nan 4.350 nan 0.000 0.285 37 T C -1.822 172.874 174.700 -0.007 0.000 1.009 37 T CA -1.042 61.066 62.100 0.012 0.000 0.989 37 T CB 2.293 71.180 68.868 0.031 0.000 1.004 37 T HN 0.687 8.937 8.240 0.016 0.000 0.455 38 V N 2.109 122.020 119.914 -0.005 0.000 2.588 38 V HA 0.478 nan 4.120 nan 0.000 0.304 38 V C -0.690 175.409 176.094 0.007 0.000 1.042 38 V CA -1.092 61.199 62.300 -0.015 0.000 0.877 38 V CB 2.335 34.144 31.823 -0.024 0.000 0.996 38 V HN 0.311 8.505 8.190 0.008 0.000 0.425 39 S N 8.351 124.038 115.700 -0.021 0.000 2.488 39 S HA 0.203 nan 4.470 nan 0.000 0.310 39 S C -1.873 172.740 174.600 0.021 0.000 1.093 39 S CA -1.012 57.175 58.200 -0.022 0.000 1.129 39 S CB 0.769 63.898 63.200 -0.118 0.000 0.989 39 S HN 0.818 8.983 8.310 -0.062 0.107 0.479 40 D N 7.074 127.544 120.400 0.116 0.000 2.508 40 D HA 0.105 nan 4.640 nan 0.000 0.224 40 D C 0.682 177.050 176.300 0.112 0.000 1.171 40 D CA -1.659 52.478 54.000 0.228 0.000 1.006 40 D CB -0.382 40.591 40.800 0.289 0.000 1.073 40 D HN 0.301 8.733 8.370 0.104 0.000 0.513 41 L N 3.187 124.401 121.223 -0.015 0.000 2.010 41 L HA -0.569 nan 4.340 nan 0.000 0.219 41 L C 1.639 178.503 176.870 -0.009 0.000 1.077 41 L CA 3.857 58.655 54.840 -0.071 0.000 0.773 41 L CB -0.578 41.330 42.059 -0.252 0.000 0.892 41 L HN -0.151 8.019 8.230 -0.060 0.024 0.436 42 Y N -3.272 117.040 120.300 0.021 0.000 2.181 42 Y HA -0.415 nan 4.550 nan 0.000 0.288 42 Y C 2.416 178.361 175.900 0.075 0.000 1.146 42 Y CA 3.231 61.354 58.100 0.039 0.000 1.164 42 Y CB -1.029 37.423 38.460 -0.014 0.000 0.982 42 Y HN 0.013 8.293 8.280 -0.000 0.000 0.515 43 A N -1.066 121.898 122.820 0.241 0.000 1.933 43 A HA -0.268 nan 4.320 nan 0.000 0.218 43 A C 1.306 178.982 177.584 0.154 0.000 1.175 43 A CA 2.551 54.697 52.037 0.182 0.000 0.628 43 A CB -0.622 18.481 19.000 0.173 0.000 0.814 43 A HN -0.623 7.860 8.150 0.249 -0.183 0.444 44 M N -4.963 114.733 119.600 0.160 0.000 2.506 44 M HA -0.118 nan 4.480 nan 0.000 0.260 44 M C -0.579 175.823 176.300 0.169 0.000 1.104 44 M CA 0.557 55.957 55.300 0.166 0.000 1.112 44 M CB 0.545 33.269 32.600 0.206 0.000 1.401 44 M HN -0.412 7.872 8.290 0.161 0.102 0.473 45 N N -2.443 116.355 118.700 0.163 0.000 2.738 45 N HA -0.319 nan 4.740 nan 0.000 0.249 45 N C -0.251 175.339 175.510 0.133 0.000 1.047 45 N CA 0.487 53.617 53.050 0.135 0.000 0.707 45 N CB -0.838 37.711 38.487 0.104 0.000 0.937 45 N HN -0.642 7.635 8.380 0.169 0.204 0.545 46 F N -0.272 119.683 119.950 0.009 0.000 2.629 46 F HA -0.261 nan 4.527 nan 0.000 0.377 46 F C -0.046 175.762 175.800 0.013 0.000 1.101 46 F CA 1.273 59.289 58.000 0.026 0.000 1.301 46 F CB 0.933 39.962 39.000 0.049 0.000 1.062 46 F HN -0.267 8.196 8.300 0.270 -0.000 0.583 47 E N 8.130 127.938 120.200 -0.654 0.000 2.217 47 E HA 0.203 nan 4.350 nan 0.000 0.279 47 E C -1.987 174.376 176.600 -0.395 0.000 1.068 47 E CA -2.989 53.148 56.400 -0.437 0.000 0.882 47 E CB 0.335 29.792 29.700 -0.405 0.000 1.039 47 E HN 0.281 8.003 8.360 -1.063 0.000 0.418 48 P HA 0.050 nan 4.420 nan 0.000 0.234 48 P C -0.641 176.634 177.300 -0.041 0.000 1.175 48 P CA -0.007 63.099 63.100 0.011 0.000 0.801 48 P CB 0.433 32.162 31.700 0.048 0.000 0.891 49 R N 0.105 120.555 120.500 -0.083 0.000 2.401 49 R HA -0.090 nan 4.340 nan 0.000 0.299 49 R C -0.592 175.622 176.300 -0.142 0.000 1.064 49 R CA -0.061 55.979 56.100 -0.099 0.000 1.000 49 R CB 0.216 30.466 30.300 -0.085 0.000 0.973 49 R HN -0.450 8.044 8.270 -0.093 -0.280 0.438 50 A N 5.879 128.557 122.820 -0.236 0.000 2.650 50 A HA 0.191 nan 4.320 nan 0.000 0.320 50 A C -0.893 176.498 177.584 -0.323 0.000 1.466 50 A CA -0.167 51.575 52.037 -0.492 0.000 1.099 50 A CB -0.625 17.743 19.000 -1.052 0.000 1.136 50 A HN 0.354 8.373 8.150 -0.217 0.000 0.532 51 T N 0.145 114.665 114.554 -0.056 0.000 2.841 51 T HA 0.343 nan 4.350 nan 0.000 0.276 51 T C -0.008 174.741 174.700 0.082 0.000 1.003 51 T CA -2.188 59.901 62.100 -0.018 0.000 0.995 51 T CB 2.450 71.259 68.868 -0.098 0.000 1.260 51 T HN -0.348 7.991 8.240 -0.009 -0.105 0.581 52 D N -2.053 118.137 120.400 -0.350 0.000 2.310 52 D HA -0.199 nan 4.640 nan 0.000 0.212 52 D C 1.550 177.811 176.300 -0.064 0.000 0.965 52 D CA 2.644 56.395 54.000 -0.414 0.000 0.879 52 D CB -0.931 39.346 40.800 -0.871 0.000 0.921 52 D HN 0.401 8.463 8.370 -0.515 0.000 0.510 53 K N -1.284 119.083 120.400 -0.054 0.000 2.362 53 K HA -0.182 nan 4.320 nan 0.000 0.200 53 K C 0.966 177.583 176.600 0.027 0.000 1.046 53 K CA 1.794 58.068 56.287 -0.022 0.000 0.952 53 K CB -0.200 32.275 32.500 -0.042 0.000 0.753 53 K HN -0.703 7.439 8.250 -0.090 0.054 0.466 54 D N -2.433 118.025 120.400 0.098 0.000 2.371 54 D HA -0.031 nan 4.640 nan 0.000 0.221 54 D C -0.749 175.601 176.300 0.084 0.000 0.986 54 D CA 1.403 55.473 54.000 0.116 0.000 0.899 54 D CB 0.539 41.489 40.800 0.250 0.000 0.902 54 D HN -0.503 7.905 8.370 0.147 0.050 0.530 55 I N -1.100 119.523 120.570 0.087 0.000 2.406 55 I HA 0.229 nan 4.170 nan 0.000 0.290 55 I C -1.020 175.118 176.117 0.035 0.000 0.999 55 I CA -0.956 60.381 61.300 0.061 0.000 1.124 55 I CB 1.884 39.944 38.000 0.099 0.000 1.289 55 I HN -0.617 7.483 8.210 0.097 0.169 0.441 56 T N 9.587 124.151 114.554 0.016 0.000 2.749 56 T HA 0.250 nan 4.350 nan 0.000 0.287 56 T C -0.535 174.166 174.700 0.002 0.000 0.970 56 T CA -0.570 61.533 62.100 0.005 0.000 0.980 56 T CB 0.208 69.075 68.868 -0.002 0.000 0.924 56 T HN 0.683 8.812 8.240 0.011 0.118 0.456 57 G N 6.629 115.431 108.800 0.003 0.000 2.352 57 G HA2 -0.162 nan 3.960 nan 0.000 0.324 57 G HA3 -0.162 nan 3.960 nan 0.000 0.324 57 G C -1.188 173.717 174.900 0.009 0.000 1.249 57 G CA -0.488 44.613 45.100 0.001 0.000 1.053 57 G HN 0.024 8.316 8.290 0.004 0.000 0.492 58 T N -0.375 114.183 114.554 0.007 0.000 2.779 58 T HA 0.085 nan 4.350 nan 0.000 0.296 58 T C 0.879 175.593 174.700 0.023 0.000 0.938 58 T CA -0.286 61.822 62.100 0.014 0.000 1.119 58 T CB -0.011 68.861 68.868 0.007 0.000 0.891 58 T HN -0.007 8.233 8.240 0.000 0.000 0.526 59 L N 5.497 126.747 121.223 0.046 0.000 2.456 59 L HA 0.091 nan 4.340 nan 0.000 0.272 59 L C 1.213 178.108 176.870 0.041 0.000 1.189 59 L CA 0.070 54.952 54.840 0.070 0.000 0.846 59 L CB 0.657 42.799 42.059 0.139 0.000 1.111 59 L HN 0.355 8.614 8.230 0.047 0.000 0.475 60 S N 3.331 119.044 115.700 0.021 0.000 2.420 60 S HA -0.294 nan 4.470 nan 0.000 0.237 60 S C 0.274 174.881 174.600 0.012 0.000 1.023 60 S CA 2.279 60.480 58.200 0.001 0.000 0.991 60 S CB 0.414 63.600 63.200 -0.022 0.000 0.792 60 S HN 0.444 8.993 8.310 0.017 -0.229 0.488 61 N N -0.831 117.888 118.700 0.032 0.000 2.827 61 N HA 0.272 nan 4.740 nan 0.000 0.240 61 N C -2.264 173.294 175.510 0.080 0.000 1.352 61 N CA -1.802 51.272 53.050 0.040 0.000 0.760 61 N CB 1.041 39.541 38.487 0.023 0.000 1.426 61 N HN -0.586 8.023 8.380 0.048 -0.201 0.561 62 P HA 0.087 nan 4.420 nan 0.000 0.242 62 P C -0.280 177.068 177.300 0.080 0.000 1.197 62 P CA 0.944 64.099 63.100 0.092 0.000 0.765 62 P CB 0.348 32.083 31.700 0.057 0.000 0.936 63 E N -1.804 118.435 120.200 0.066 0.000 2.086 63 E HA 0.028 nan 4.350 nan 0.000 0.190 63 E C -0.013 176.629 176.600 0.071 0.000 0.975 63 E CA 1.099 57.532 56.400 0.054 0.000 0.813 63 E CB 0.957 30.679 29.700 0.037 0.000 0.768 63 E HN -0.095 8.477 8.360 0.060 -0.176 0.457 64 V N 0.399 120.363 119.914 0.083 0.000 2.447 64 V HA 0.142 nan 4.120 nan 0.000 0.292 64 V C -1.637 174.537 176.094 0.133 0.000 1.021 64 V CA -0.763 61.594 62.300 0.094 0.000 0.850 64 V CB 0.823 32.677 31.823 0.052 0.000 1.005 64 V HN -0.761 7.679 8.190 0.075 -0.205 0.426 65 F N 8.879 128.847 119.950 0.029 0.000 2.444 65 F HA 0.052 nan 4.527 nan 0.000 0.360 65 F C -1.365 174.471 175.800 0.059 0.000 1.106 65 F CA -0.082 57.944 58.000 0.043 0.000 1.170 65 F CB 0.332 39.362 39.000 0.049 0.000 1.113 65 F HN 0.191 8.662 8.300 0.285 0.000 0.521 66 N N 9.735 128.101 118.700 -0.556 0.000 2.518 66 N HA 0.138 nan 4.740 nan 0.000 0.254 66 N C -0.496 174.600 175.510 -0.690 0.000 0.979 66 N CA -2.155 50.638 53.050 -0.428 0.000 0.930 66 N CB 0.895 39.261 38.487 -0.201 0.000 1.152 66 N HN 0.149 8.223 8.380 -0.510 0.000 0.505 67 Y N 7.931 127.785 120.300 -0.742 0.000 2.030 67 Y HA -0.478 nan 4.550 nan 0.000 0.274 67 Y C 0.948 176.709 175.900 -0.231 0.000 1.153 67 Y CA 4.172 61.971 58.100 -0.502 0.000 1.115 67 Y CB 0.242 38.633 38.460 -0.116 0.000 0.969 67 Y HN 0.645 8.753 8.280 -0.287 0.000 0.488 68 G N -2.995 105.737 108.800 -0.113 0.000 2.469 68 G HA2 -0.496 nan 3.960 nan 0.000 0.220 68 G HA3 -0.496 nan 3.960 nan 0.000 0.220 68 G C 1.464 176.283 174.900 -0.134 0.000 1.136 68 G CA 2.270 47.304 45.100 -0.109 0.000 0.759 68 G HN 0.266 8.589 8.290 0.054 0.000 0.562 69 V N 2.417 122.247 119.914 -0.140 0.000 2.323 69 V HA -0.330 nan 4.120 nan 0.000 0.244 69 V C 2.318 178.338 176.094 -0.123 0.000 1.041 69 V CA 3.765 66.015 62.300 -0.083 0.000 1.025 69 V CB -0.423 31.350 31.823 -0.083 0.000 0.656 69 V HN -0.709 7.584 8.190 -0.167 -0.204 0.451 70 E N -1.484 118.575 120.200 -0.235 0.000 2.058 70 E HA -0.366 nan 4.350 nan 0.000 0.194 70 E C 2.676 179.177 176.600 -0.165 0.000 0.997 70 E CA 3.203 59.491 56.400 -0.187 0.000 0.801 70 E CB -0.533 29.035 29.700 -0.220 0.000 0.746 70 E HN 0.407 8.565 8.360 -0.336 0.000 0.450 71 T N -2.392 111.984 114.554 -0.296 0.000 2.737 71 T HA -0.285 nan 4.350 nan 0.000 0.265 71 T C 1.427 176.089 174.700 -0.063 0.000 1.038 71 T CA 4.448 66.398 62.100 -0.250 0.000 1.144 71 T CB -0.801 67.768 68.868 -0.498 0.000 0.866 71 T HN 0.493 8.465 8.240 -0.448 0.000 0.434 72 H N 3.156 122.126 119.070 -0.167 0.000 2.353 72 H HA -0.448 nan 4.556 nan 0.000 0.298 72 H C 1.897 177.213 175.328 -0.020 0.000 1.103 72 H CA 3.674 59.660 56.048 -0.103 0.000 1.293 72 H CB 0.235 29.914 29.762 -0.138 0.000 1.372 72 H HN -0.426 7.828 8.280 -0.043 0.000 0.501 73 E N -1.761 118.346 120.200 -0.154 0.000 2.072 73 E HA -0.324 nan 4.350 nan 0.000 0.191 73 E C 2.190 178.727 176.600 -0.105 0.000 0.985 73 E CA 2.654 58.940 56.400 -0.191 0.000 0.801 73 E CB -0.291 29.335 29.700 -0.124 0.000 0.750 73 E HN -0.156 8.157 8.360 -0.077 0.001 0.452 74 A N -0.351 122.437 122.820 -0.054 0.000 1.972 74 A HA -0.218 nan 4.320 nan 0.000 0.219 74 A C 1.993 179.570 177.584 -0.010 0.000 1.169 74 A CA 2.803 54.822 52.037 -0.030 0.000 0.635 74 A CB -0.824 18.166 19.000 -0.017 0.000 0.810 74 A HN 0.147 8.076 8.150 -0.058 0.186 0.446 75 Y N -0.220 120.031 120.300 -0.081 0.000 2.109 75 Y HA -0.436 nan 4.550 nan 0.000 0.285 75 Y C 2.490 178.360 175.900 -0.050 0.000 1.131 75 Y CA 3.750 61.821 58.100 -0.049 0.000 1.121 75 Y CB 0.152 38.610 38.460 -0.003 0.000 0.987 75 Y HN 0.351 8.591 8.280 0.130 0.117 0.495 76 K N -2.873 117.497 120.400 -0.050 0.000 2.152 76 K HA -0.356 nan 4.320 nan 0.000 0.206 76 K C 1.898 178.401 176.600 -0.162 0.000 1.048 76 K CA 2.620 58.827 56.287 -0.134 0.000 0.933 76 K CB -0.349 32.087 32.500 -0.107 0.000 0.721 76 K HN -0.633 7.666 8.250 0.083 0.000 0.447 77 Q N -3.807 115.913 119.800 -0.133 0.000 2.425 77 Q HA -0.055 nan 4.340 nan 0.000 0.204 77 Q C -0.210 175.722 176.000 -0.113 0.000 0.933 77 Q CA -0.268 55.471 55.803 -0.106 0.000 0.939 77 Q CB 0.657 29.348 28.738 -0.078 0.000 1.044 77 Q HN -0.361 7.725 8.270 -0.115 0.115 0.513 78 R N -4.142 116.262 120.500 -0.160 0.000 3.651 78 R HA -0.307 nan 4.340 nan 0.000 0.292 78 R C -0.037 176.210 176.300 -0.088 0.000 1.161 78 R CA 0.903 56.913 56.100 -0.150 0.000 0.787 78 R CB -2.611 27.610 30.300 -0.131 0.000 1.249 78 R HN -0.155 7.790 8.270 -0.211 0.199 0.476 79 S N -2.693 112.966 115.700 -0.068 0.000 2.562 79 S HA 0.089 nan 4.470 nan 0.000 0.246 79 S C -0.909 173.680 174.600 -0.019 0.000 1.056 79 S CA -0.505 57.672 58.200 -0.037 0.000 1.042 79 S CB 1.127 64.309 63.200 -0.030 0.000 0.822 79 S HN 0.221 8.349 8.310 -0.077 0.135 0.465 80 L N 0.774 121.985 121.223 -0.020 0.000 2.379 80 L HA 0.319 nan 4.340 nan 0.000 0.269 80 L C -0.508 176.362 176.870 0.001 0.000 1.084 80 L CA -1.429 53.411 54.840 0.001 0.000 0.802 80 L CB 1.367 43.435 42.059 0.015 0.000 1.175 80 L HN -0.353 7.785 8.230 -0.038 0.069 0.448 81 A N 1.224 124.051 122.820 0.012 0.000 2.531 81 A HA -0.030 nan 4.320 nan 0.000 0.236 81 A C 1.333 178.923 177.584 0.010 0.000 1.062 81 A CA 0.497 52.539 52.037 0.008 0.000 0.760 81 A CB 0.604 19.607 19.000 0.004 0.000 0.995 81 A HN 0.369 8.450 8.150 0.022 0.083 0.501 82 S N 3.778 119.485 115.700 0.012 0.000 2.374 82 S HA -0.459 nan 4.470 nan 0.000 0.227 82 S C 1.327 175.956 174.600 0.049 0.000 1.037 82 S CA 3.677 61.891 58.200 0.022 0.000 1.024 82 S CB -0.646 62.568 63.200 0.023 0.000 0.861 82 S HN 0.729 9.043 8.310 0.008 0.000 0.456 83 D N 0.738 121.174 120.400 0.061 0.000 2.182 83 D HA -0.237 nan 4.640 nan 0.000 0.201 83 D C 2.233 178.650 176.300 0.195 0.000 0.986 83 D CA 2.614 56.694 54.000 0.134 0.000 0.847 83 D CB -1.222 39.629 40.800 0.085 0.000 0.942 83 D HN 0.522 8.913 8.370 0.035 0.000 0.467 84 I N -0.534 120.096 120.570 0.100 0.000 2.235 84 I HA -0.313 nan 4.170 nan 0.000 0.241 84 I C 1.783 177.885 176.117 -0.025 0.000 1.085 84 I CA 3.072 64.408 61.300 0.060 0.000 1.378 84 I CB 0.221 38.231 38.000 0.016 0.000 1.076 84 I HN -0.456 7.650 8.210 0.054 0.136 0.415 85 T N -0.387 114.154 114.554 -0.022 0.000 2.759 85 T HA -0.402 nan 4.350 nan 0.000 0.269 85 T C 1.967 176.653 174.700 -0.023 0.000 1.042 85 T CA 4.379 66.448 62.100 -0.052 0.000 1.140 85 T CB -0.981 67.870 68.868 -0.029 0.000 0.864 85 T HN -0.167 8.073 8.240 0.001 0.000 0.455 86 D N 1.714 122.135 120.400 0.034 0.000 2.106 86 D HA -0.313 nan 4.640 nan 0.000 0.191 86 D C 2.269 178.620 176.300 0.085 0.000 0.997 86 D CA 3.798 57.839 54.000 0.068 0.000 0.834 86 D CB -0.710 40.151 40.800 0.101 0.000 0.956 86 D HN 0.393 8.778 8.370 0.047 0.013 0.448 87 E N -1.753 118.508 120.200 0.101 0.000 2.153 87 E HA -0.281 nan 4.350 nan 0.000 0.194 87 E C 2.589 179.240 176.600 0.086 0.000 0.988 87 E CA 3.005 59.502 56.400 0.161 0.000 0.811 87 E CB -0.869 28.926 29.700 0.159 0.000 0.746 87 E HN -0.237 8.186 8.360 0.105 0.000 0.466 88 Q N -0.809 118.916 119.800 -0.126 0.000 2.167 88 Q HA -0.249 nan 4.340 nan 0.000 0.202 88 Q C 2.404 178.426 176.000 0.038 0.000 0.970 88 Q CA 2.984 58.568 55.803 -0.365 0.000 0.855 88 Q CB -0.105 28.112 28.738 -0.869 0.000 0.911 88 Q HN -0.266 7.798 8.270 -0.137 0.124 0.438 89 K N 0.308 120.747 120.400 0.064 0.000 2.057 89 K HA -0.320 nan 4.320 nan 0.000 0.206 89 K C 2.102 178.800 176.600 0.164 0.000 1.050 89 K CA 3.165 59.527 56.287 0.125 0.000 0.935 89 K CB -0.094 32.456 32.500 0.083 0.000 0.715 89 K HN 0.145 8.292 8.250 0.020 0.115 0.439 90 K N -0.887 119.611 120.400 0.164 0.000 2.026 90 K HA -0.332 nan 4.320 nan 0.000 0.208 90 K C 2.543 179.283 176.600 0.233 0.000 1.048 90 K CA 3.242 59.634 56.287 0.175 0.000 0.929 90 K CB -0.073 32.530 32.500 0.172 0.000 0.713 90 K HN -0.544 7.793 8.250 0.146 0.000 0.439 91 V N -0.804 119.311 119.914 0.335 0.000 2.295 91 V HA -0.402 nan 4.120 nan 0.000 0.246 91 V C 1.993 178.306 176.094 0.364 0.000 1.049 91 V CA 4.075 66.636 62.300 0.435 0.000 1.024 91 V CB -0.889 31.324 31.823 0.650 0.000 0.648 91 V HN 0.048 8.437 8.190 0.332 0.000 0.447 92 R N -0.887 119.850 120.500 0.396 0.000 2.105 92 R HA -0.391 nan 4.340 nan 0.000 0.239 92 R C 2.569 178.969 176.300 0.166 0.000 1.135 92 R CA 3.440 59.701 56.100 0.268 0.000 0.967 92 R CB -0.184 30.319 30.300 0.339 0.000 0.861 92 R HN 0.171 8.726 8.270 0.475 0.000 0.442 93 E N -2.006 118.292 120.200 0.164 0.000 2.230 93 E HA -0.200 nan 4.350 nan 0.000 0.192 93 E C -0.202 176.465 176.600 0.111 0.000 0.987 93 E CA 0.828 57.297 56.400 0.115 0.000 0.841 93 E CB 0.103 29.862 29.700 0.099 0.000 0.783 93 E HN -0.492 7.881 8.360 0.192 0.102 0.481 94 A N -1.106 121.802 122.820 0.147 0.000 2.406 94 A HA -0.087 nan 4.320 nan 0.000 0.243 94 A C -0.562 177.119 177.584 0.161 0.000 1.082 94 A CA 0.383 52.510 52.037 0.152 0.000 0.786 94 A CB 1.145 20.249 19.000 0.174 0.000 1.029 94 A HN -0.523 7.629 8.150 0.178 0.105 0.495 95 D N -2.045 118.464 120.400 0.181 0.000 2.473 95 D HA 0.301 nan 4.640 nan 0.000 0.230 95 D C -0.878 175.596 176.300 0.289 0.000 1.097 95 D CA 1.749 55.873 54.000 0.207 0.000 0.861 95 D CB 3.475 44.375 40.800 0.168 0.000 1.114 95 D HN 0.495 8.867 8.370 0.186 0.109 0.500 96 L N -0.629 120.761 121.223 0.278 0.000 2.438 96 L HA 0.482 nan 4.340 nan 0.000 0.270 96 L C -2.999 173.925 176.870 0.090 0.000 0.972 96 L CA -0.333 54.622 54.840 0.193 0.000 0.831 96 L CB 3.394 45.537 42.059 0.140 0.000 1.273 96 L HN -0.501 7.881 8.230 0.253 0.000 0.405 97 V N 7.689 127.607 119.914 0.007 0.000 2.378 97 V HA 0.595 nan 4.120 nan 0.000 0.288 97 V C -1.386 174.480 176.094 -0.380 0.000 1.016 97 V CA -1.305 60.864 62.300 -0.218 0.000 0.840 97 V CB 1.061 32.735 31.823 -0.248 0.000 0.994 97 V HN 0.032 8.248 8.190 0.045 0.000 0.431 98 I N 6.015 126.353 120.570 -0.386 0.000 2.377 98 I HA 0.591 nan 4.170 nan 0.000 0.293 98 I C -1.401 174.463 176.117 -0.422 0.000 0.987 98 I CA -1.297 59.864 61.300 -0.233 0.000 1.185 98 I CB 2.313 40.309 38.000 -0.006 0.000 1.341 98 I HN 0.784 8.792 8.210 -0.337 0.000 0.455 99 F N 6.146 126.096 119.950 0.001 0.000 2.402 99 F HA 0.408 nan 4.527 nan 0.000 0.355 99 F C -1.715 174.152 175.800 0.111 0.000 1.123 99 F CA -1.645 56.390 58.000 0.059 0.000 1.021 99 F CB 1.346 40.427 39.000 0.135 0.000 1.160 99 F HN 0.630 9.080 8.300 0.250 0.000 0.451 100 Q N 5.768 125.719 119.800 0.252 0.000 2.372 100 Q HA 0.745 nan 4.340 nan 0.000 0.259 100 Q C -1.877 174.263 176.000 0.234 0.000 0.993 100 Q CA -1.750 54.132 55.803 0.130 0.000 0.854 100 Q CB 1.411 30.268 28.738 0.198 0.000 1.231 100 Q HN 0.364 8.768 8.270 0.224 0.000 0.462 101 F N 1.887 121.846 119.950 0.016 0.000 2.678 101 F HA 0.696 nan 4.527 nan 0.000 0.308 101 F C -3.304 172.473 175.800 -0.038 0.000 1.118 101 F CA -2.823 55.159 58.000 -0.030 0.000 0.959 101 F CB 2.095 41.049 39.000 -0.078 0.000 1.305 101 F HN 0.538 8.516 8.300 -0.537 0.000 0.443 102 P HA 0.383 nan 4.420 nan 0.000 0.279 102 P C -1.854 175.549 177.300 0.172 0.000 1.252 102 P CA -0.774 62.362 63.100 0.060 0.000 0.811 102 P CB 1.241 33.011 31.700 0.116 0.000 1.035 103 L N 1.472 122.774 121.223 0.131 0.000 2.361 103 L HA 0.036 nan 4.340 nan 0.000 0.278 103 L C -0.909 176.157 176.870 0.326 0.000 1.113 103 L CA 0.064 55.012 54.840 0.180 0.000 0.849 103 L CB 0.209 42.235 42.059 -0.055 0.000 1.155 103 L HN 0.076 8.332 8.230 0.043 0.000 0.452 104 Y N 6.841 127.172 120.300 0.052 0.000 2.388 104 Y HA 0.195 nan 4.550 nan 0.000 0.328 104 Y C -0.542 175.418 175.900 0.099 0.000 0.963 104 Y CA -2.108 55.969 58.100 -0.039 0.000 1.240 104 Y CB 0.479 38.959 38.460 0.033 0.000 1.118 104 Y HN 0.716 9.209 8.280 0.356 0.000 0.484 105 W N 5.758 127.164 121.300 0.178 0.000 6.111 105 W HA -0.368 nan 4.660 nan 0.000 0.409 105 W C -1.041 175.626 176.519 0.247 0.000 1.586 105 W CA 0.285 57.697 57.345 0.110 0.000 1.027 105 W CB -1.913 27.571 29.460 0.039 0.000 2.784 105 W HN 0.517 8.441 8.180 -0.426 0.000 1.485 106 F N -4.666 115.376 119.950 0.155 0.000 3.048 106 F HA -0.427 nan 4.527 nan 0.000 0.287 106 F C -1.373 174.501 175.800 0.124 0.000 0.796 106 F CA 0.830 58.846 58.000 0.026 0.000 1.111 106 F CB -2.421 36.714 39.000 0.224 0.000 1.320 106 F HN 0.271 8.927 8.300 0.593 0.000 0.430 107 S N -3.270 112.620 115.700 0.318 0.000 2.843 107 S HA 0.204 nan 4.470 nan 0.000 0.301 107 S C -1.944 172.734 174.600 0.131 0.000 1.206 107 S CA -1.531 56.813 58.200 0.240 0.000 0.875 107 S CB 2.558 65.894 63.200 0.227 0.000 1.248 107 S HN -0.665 7.682 8.310 0.323 0.157 0.555 108 V N -3.439 116.418 119.914 -0.095 0.000 2.743 108 V HA 0.601 nan 4.120 nan 0.000 0.301 108 V C -2.178 173.841 176.094 -0.126 0.000 1.057 108 V CA -3.755 58.319 62.300 -0.376 0.000 1.006 108 V CB -0.696 30.689 31.823 -0.730 0.000 1.024 108 V HN 0.293 8.438 8.190 -0.075 0.000 0.473 109 P HA -0.001 nan 4.420 nan 0.000 0.266 109 P C -0.013 177.281 177.300 -0.010 0.000 1.193 109 P CA 0.253 63.267 63.100 -0.143 0.000 0.770 109 P CB 0.602 32.038 31.700 -0.440 0.000 0.836 110 A N 5.285 128.179 122.820 0.122 0.000 1.958 110 A HA -0.309 nan 4.320 nan 0.000 0.221 110 A C 2.050 179.658 177.584 0.039 0.000 1.178 110 A CA 3.127 55.218 52.037 0.091 0.000 0.642 110 A CB -0.320 18.757 19.000 0.128 0.000 0.816 110 A HN 0.642 8.944 8.150 0.254 0.000 0.453 111 I N -2.522 118.033 120.570 -0.026 0.000 2.286 111 I HA -0.341 nan 4.170 nan 0.000 0.248 111 I C 1.119 177.237 176.117 0.002 0.000 1.115 111 I CA 2.594 63.852 61.300 -0.070 0.000 1.392 111 I CB 0.177 37.934 38.000 -0.406 0.000 1.065 111 I HN -0.216 7.959 8.210 -0.030 0.017 0.418 112 L N -0.424 120.749 121.223 -0.084 0.000 2.131 112 L HA -0.247 nan 4.340 nan 0.000 0.206 112 L C 1.472 178.372 176.870 0.049 0.000 1.087 112 L CA 2.700 57.504 54.840 -0.059 0.000 0.767 112 L CB -0.748 41.184 42.059 -0.211 0.000 0.917 112 L HN -0.393 7.647 8.230 -0.138 0.108 0.441 113 K N -0.321 120.082 120.400 0.005 0.000 2.103 113 K HA -0.321 nan 4.320 nan 0.000 0.207 113 K C 2.568 179.235 176.600 0.112 0.000 1.048 113 K CA 2.718 59.024 56.287 0.032 0.000 0.930 113 K CB -0.768 31.744 32.500 0.021 0.000 0.716 113 K HN 0.161 8.391 8.250 -0.033 0.000 0.444 114 G N -2.362 106.531 108.800 0.155 0.000 2.422 114 G HA2 -0.295 nan 3.960 nan 0.000 0.218 114 G HA3 -0.295 nan 3.960 nan 0.000 0.218 114 G C 0.397 175.518 174.900 0.369 0.000 1.146 114 G CA 1.857 47.084 45.100 0.211 0.000 0.769 114 G HN -0.032 8.330 8.290 0.128 0.005 0.547 115 W N 2.533 123.974 121.300 0.234 0.000 2.355 115 W HA -0.342 nan 4.660 nan 0.000 0.309 115 W C 1.502 178.107 176.519 0.143 0.000 1.206 115 W CA 3.764 61.197 57.345 0.146 0.000 1.284 115 W CB 0.271 29.627 29.460 -0.174 0.000 1.145 115 W HN -0.913 7.422 8.180 0.448 0.114 0.502 116 M N -2.886 116.934 119.600 0.368 0.000 2.175 116 M HA -0.480 nan 4.480 nan 0.000 0.264 116 M C 2.333 178.686 176.300 0.088 0.000 1.063 116 M CA 4.105 59.535 55.300 0.216 0.000 1.119 116 M CB -0.289 32.415 32.600 0.173 0.000 1.377 116 M HN -0.347 8.188 8.290 0.407 0.000 0.415 117 D N -0.520 119.940 120.400 0.100 0.000 2.123 117 D HA -0.116 nan 4.640 nan 0.000 0.200 117 D C 2.707 179.102 176.300 0.158 0.000 0.976 117 D CA 2.926 56.984 54.000 0.097 0.000 0.831 117 D CB -0.362 40.469 40.800 0.051 0.000 0.974 117 D HN 0.065 8.425 8.370 0.130 0.089 0.469 118 R N -1.274 119.306 120.500 0.133 0.000 2.128 118 R HA 0.005 nan 4.340 nan 0.000 0.211 118 R C 2.030 178.347 176.300 0.028 0.000 1.067 118 R CA 1.868 58.070 56.100 0.170 0.000 1.010 118 R CB 0.651 31.049 30.300 0.163 0.000 0.922 118 R HN -0.045 8.301 8.270 0.126 0.000 0.457 119 V N -1.928 117.878 119.914 -0.179 0.000 2.346 119 V HA -0.137 nan 4.120 nan 0.000 0.244 119 V C 1.054 177.018 176.094 -0.217 0.000 1.037 119 V CA 3.221 65.285 62.300 -0.393 0.000 1.029 119 V CB 0.330 31.517 31.823 -1.061 0.000 0.663 119 V HN -0.101 7.954 8.190 -0.224 0.000 0.454 120 L N 0.078 121.252 121.223 -0.081 0.000 2.533 120 L HA 0.001 nan 4.340 nan 0.000 0.239 120 L C -0.052 176.972 176.870 0.256 0.000 1.376 120 L CA -0.590 54.367 54.840 0.196 0.000 1.240 120 L CB -2.365 39.836 42.059 0.236 0.000 1.487 120 L HN -0.261 7.873 8.230 -0.160 0.000 0.419 121 C N -0.278 119.098 119.300 0.126 0.000 2.500 121 C HA 0.269 nan 4.460 nan 0.000 0.367 121 C C -0.660 174.177 174.990 -0.255 0.000 1.283 121 C CA -3.313 55.721 59.018 0.028 0.000 2.456 121 C CB 2.420 30.124 27.740 -0.060 0.000 2.457 121 C HN 0.204 8.401 8.230 0.059 0.068 0.632 122 Q N 3.107 122.568 119.800 -0.565 0.000 2.337 122 Q HA -0.280 nan 4.340 nan 0.000 0.270 122 Q C 0.673 176.319 176.000 -0.591 0.000 1.002 122 Q CA 1.389 56.473 55.803 -1.199 0.000 0.888 122 Q CB 0.271 28.330 28.738 -1.132 0.000 1.222 122 Q HN 0.498 8.591 8.270 -0.296 0.000 0.400 123 G N 5.341 113.795 108.800 -0.577 0.000 2.313 123 G HA2 -0.311 nan 3.960 nan 0.000 0.215 123 G HA3 -0.311 nan 3.960 nan 0.000 0.215 123 G C -1.299 173.254 174.900 -0.579 0.000 1.023 123 G CA 0.450 45.403 45.100 -0.245 0.000 0.626 123 G HN 1.001 8.734 8.290 -0.747 0.109 0.503 124 F N 2.077 121.435 119.950 -0.988 0.000 2.387 124 F HA 0.155 nan 4.527 nan 0.000 0.278 124 F C -0.994 174.609 175.800 -0.327 0.000 1.010 124 F CA 1.250 58.770 58.000 -0.800 0.000 1.236 124 F CB 1.194 39.690 39.000 -0.840 0.000 1.137 124 F HN -0.599 7.225 8.300 -0.640 0.092 0.604 125 A N -2.677 120.015 122.820 -0.214 0.000 1.975 125 A HA 0.068 nan 4.320 nan 0.000 0.215 125 A C -1.421 176.198 177.584 0.059 0.000 1.170 125 A CA 1.513 53.503 52.037 -0.080 0.000 0.656 125 A CB 1.649 20.826 19.000 0.296 0.000 0.821 125 A HN 0.245 8.371 8.150 -0.039 0.000 0.449 126 F N -9.328 110.550 119.950 -0.121 0.000 2.779 126 F HA 0.766 nan 4.527 nan 0.000 0.316 126 F C -3.163 172.582 175.800 -0.092 0.000 1.164 126 F CA -2.041 55.905 58.000 -0.090 0.000 0.924 126 F CB 2.041 41.072 39.000 0.051 0.000 1.348 126 F HN -0.930 7.132 8.300 -0.397 0.000 0.467 127 D N -1.649 118.747 120.400 -0.006 0.000 2.683 127 D HA 0.109 nan 4.640 nan 0.000 0.246 127 D C -0.076 176.304 176.300 0.134 0.000 1.238 127 D CA -0.445 53.481 54.000 -0.124 0.000 0.759 127 D CB 4.419 45.131 40.800 -0.146 0.000 1.349 127 D HN 0.030 8.541 8.370 0.236 0.000 0.426 128 I N 1.662 122.282 120.570 0.083 0.000 2.181 128 I HA -0.311 nan 4.170 nan 0.000 0.247 128 I C -1.434 174.826 176.117 0.238 0.000 1.081 128 I CA 2.959 64.361 61.300 0.170 0.000 1.340 128 I CB -0.891 37.163 38.000 0.090 0.000 1.036 128 I HN 0.327 8.512 8.210 -0.043 0.000 0.417 129 P HA 0.020 nan 4.420 nan 0.000 0.218 129 P C -0.891 176.392 177.300 -0.028 0.000 1.152 129 P CA 0.582 63.715 63.100 0.054 0.000 0.826 129 P CB 0.253 31.959 31.700 0.012 0.000 0.790 130 G N -2.037 106.758 108.800 -0.008 0.000 2.557 130 G HA2 0.423 nan 3.960 nan 0.000 0.310 130 G HA3 0.423 nan 3.960 nan 0.000 0.310 130 G C -2.710 172.140 174.900 -0.083 0.000 1.328 130 G CA -0.536 44.478 45.100 -0.144 0.000 0.945 130 G HN -0.444 7.790 8.290 0.047 0.084 0.494 131 F N 0.249 120.010 119.950 -0.315 0.000 2.741 131 F HA 0.677 nan 4.527 nan 0.000 0.313 131 F C -1.228 174.225 175.800 -0.578 0.000 1.153 131 F CA -1.887 55.678 58.000 -0.725 0.000 0.931 131 F CB 1.876 40.114 39.000 -1.270 0.000 1.335 131 F HN -0.259 7.538 8.300 -0.839 0.000 0.460 132 Y N -1.009 118.932 120.300 -0.598 0.000 2.865 132 Y HA -0.615 nan 4.550 nan 0.000 0.468 132 Y C 1.799 177.497 175.900 -0.336 0.000 1.176 132 Y CA 2.571 60.313 58.100 -0.598 0.000 2.599 132 Y CB -1.710 36.424 38.460 -0.544 0.000 1.207 132 Y HN 0.557 8.006 8.280 -1.182 0.121 0.627 133 D N -0.103 120.287 120.400 -0.017 0.000 2.309 133 D HA -0.136 nan 4.640 nan 0.000 0.212 133 D C 0.523 176.777 176.300 -0.075 0.000 0.968 133 D CA 2.528 56.552 54.000 0.041 0.000 0.882 133 D CB -0.449 40.382 40.800 0.052 0.000 0.918 133 D HN 0.339 8.694 8.370 -0.025 0.000 0.503 134 S N -3.453 112.131 115.700 -0.193 0.000 2.602 134 S HA 0.206 nan 4.470 nan 0.000 0.240 134 S C 0.585 175.056 174.600 -0.214 0.000 0.992 134 S CA -0.128 57.947 58.200 -0.208 0.000 0.971 134 S CB 1.268 64.304 63.200 -0.273 0.000 0.855 134 S HN -0.416 7.604 8.310 -0.274 0.126 0.481 135 G N 1.225 109.899 108.800 -0.211 0.000 2.484 135 G HA2 -0.092 nan 3.960 nan 0.000 0.235 135 G HA3 -0.092 nan 3.960 nan 0.000 0.235 135 G C -0.111 174.678 174.900 -0.185 0.000 1.282 135 G CA -0.148 44.830 45.100 -0.203 0.000 0.857 135 G HN -0.345 7.657 8.290 -0.185 0.177 0.571 136 L N 2.872 123.986 121.223 -0.183 0.000 2.079 136 L HA -0.328 nan 4.340 nan 0.000 0.210 136 L C 1.222 177.911 176.870 -0.302 0.000 1.081 136 L CA 2.685 57.389 54.840 -0.226 0.000 0.752 136 L CB 0.042 41.947 42.059 -0.256 0.000 0.896 136 L HN -0.124 8.023 8.230 -0.138 0.000 0.433 137 L N -4.245 116.744 121.223 -0.389 0.000 2.779 137 L HA 0.106 nan 4.340 nan 0.000 0.239 137 L C -0.597 175.995 176.870 -0.463 0.000 1.245 137 L CA -1.200 53.322 54.840 -0.530 0.000 1.064 137 L CB -1.817 39.733 42.059 -0.848 0.000 1.350 137 L HN -0.228 7.775 8.230 -0.349 0.018 0.455 138 Q N -1.551 118.086 119.800 -0.272 0.000 2.364 138 Q HA -0.214 nan 4.340 nan 0.000 0.267 138 Q C 0.685 176.617 176.000 -0.113 0.000 0.999 138 Q CA 0.860 56.565 55.803 -0.163 0.000 0.886 138 Q CB 0.173 28.845 28.738 -0.111 0.000 1.243 138 Q HN -0.641 7.371 8.270 -0.242 0.112 0.415 139 G N 4.082 112.851 108.800 -0.051 0.000 2.308 139 G HA2 -0.357 nan 3.960 nan 0.000 0.221 139 G HA3 -0.357 nan 3.960 nan 0.000 0.221 139 G C -0.456 174.468 174.900 0.041 0.000 1.032 139 G CA -0.283 44.813 45.100 -0.006 0.000 0.623 139 G HN 0.019 8.290 8.290 -0.031 0.000 0.506 140 K N 0.828 121.242 120.400 0.023 0.000 2.258 140 K HA 0.214 nan 4.320 nan 0.000 0.264 140 K C -0.613 176.174 176.600 0.311 0.000 1.007 140 K CA 0.097 56.478 56.287 0.156 0.000 0.941 140 K CB 0.809 33.386 32.500 0.128 0.000 0.966 140 K HN -0.728 7.382 8.250 -0.083 0.090 0.480 141 L N -0.756 120.664 121.223 0.328 0.000 2.375 141 L HA 0.827 nan 4.340 nan 0.000 0.268 141 L C -1.142 175.888 176.870 0.267 0.000 1.058 141 L CA -1.236 53.760 54.840 0.259 0.000 0.803 141 L CB 1.549 43.699 42.059 0.151 0.000 1.212 141 L HN 0.155 8.568 8.230 0.304 0.000 0.451 142 A N -0.135 122.759 122.820 0.124 0.000 2.520 142 A HA 0.951 nan 4.320 nan 0.000 0.298 142 A C -3.063 174.546 177.584 0.042 0.000 1.051 142 A CA -0.737 51.295 52.037 -0.008 0.000 0.690 142 A CB 3.597 22.458 19.000 -0.232 0.000 1.281 142 A HN 0.619 8.834 8.150 0.109 0.000 0.402 143 L N 0.851 122.135 121.223 0.102 0.000 2.482 143 L HA 0.647 nan 4.340 nan 0.000 0.263 143 L C -2.592 174.407 176.870 0.215 0.000 0.957 143 L CA -0.902 54.005 54.840 0.112 0.000 0.836 143 L CB 4.014 46.127 42.059 0.089 0.000 1.324 143 L HN 0.373 8.681 8.230 0.130 0.000 0.406 144 L N 4.470 125.776 121.223 0.139 0.000 2.280 144 L HA 0.500 nan 4.340 nan 0.000 0.287 144 L C -1.392 175.410 176.870 -0.112 0.000 1.023 144 L CA -1.005 53.925 54.840 0.150 0.000 0.819 144 L CB 1.077 43.246 42.059 0.184 0.000 1.212 144 L HN 0.564 8.840 8.230 0.078 0.000 0.420 145 S N 4.849 120.399 115.700 -0.250 0.000 2.474 145 S HA 0.582 nan 4.470 nan 0.000 0.320 145 S C -2.366 171.805 174.600 -0.716 0.000 1.067 145 S CA -0.843 57.028 58.200 -0.548 0.000 1.127 145 S CB 0.438 63.225 63.200 -0.688 0.000 0.971 145 S HN 0.779 8.928 8.310 -0.091 0.106 0.472 146 V N 6.955 126.431 119.914 -0.730 0.000 2.628 146 V HA 0.785 nan 4.120 nan 0.000 0.306 146 V C -2.349 173.437 176.094 -0.513 0.000 1.045 146 V CA -2.687 59.104 62.300 -0.848 0.000 0.905 146 V CB 4.419 35.742 31.823 -0.832 0.000 0.997 146 V HN 0.495 8.340 8.190 -0.574 0.000 0.436 147 T N 6.034 120.367 114.554 -0.369 0.000 2.859 147 T HA 0.693 nan 4.350 nan 0.000 0.281 147 T C -1.142 173.442 174.700 -0.194 0.000 1.005 147 T CA -2.643 59.320 62.100 -0.228 0.000 1.025 147 T CB 1.846 70.678 68.868 -0.060 0.000 0.977 147 T HN -0.014 8.001 8.240 -0.374 0.000 0.458 148 T N -0.357 114.086 114.554 -0.184 0.000 2.930 148 T HA 0.530 nan 4.350 nan 0.000 0.290 148 T C -0.071 174.638 174.700 0.015 0.000 1.052 148 T CA -1.627 60.420 62.100 -0.088 0.000 1.017 148 T CB 2.907 71.705 68.868 -0.117 0.000 1.137 148 T HN -0.316 7.801 8.240 -0.205 0.000 0.511 149 G N -0.946 107.899 108.800 0.075 0.000 2.510 149 G HA2 0.158 nan 3.960 nan 0.000 0.212 149 G HA3 0.158 nan 3.960 nan 0.000 0.212 149 G C -0.282 174.692 174.900 0.124 0.000 1.151 149 G CA -0.078 45.060 45.100 0.064 0.000 0.817 149 G HN 0.434 8.781 8.290 0.094 0.000 0.534 150 G N 0.772 109.727 108.800 0.259 0.000 2.476 150 G HA2 0.116 nan 3.960 nan 0.000 0.269 150 G HA3 0.116 nan 3.960 nan 0.000 0.269 150 G C -0.523 174.585 174.900 0.346 0.000 1.195 150 G CA -1.060 44.214 45.100 0.289 0.000 0.843 150 G HN -0.496 7.995 8.290 0.336 0.000 0.545 151 T N -2.460 112.203 114.554 0.182 0.000 2.788 151 T HA 0.023 nan 4.350 nan 0.000 0.287 151 T C 1.139 175.826 174.700 -0.022 0.000 1.007 151 T CA -1.370 60.787 62.100 0.094 0.000 1.005 151 T CB 1.976 70.846 68.868 0.003 0.000 1.012 151 T HN -0.417 7.889 8.240 0.109 0.000 0.530 152 A N -0.789 121.790 122.820 -0.403 0.000 1.908 152 A HA -0.205 nan 4.320 nan 0.000 0.218 152 A C 2.816 180.171 177.584 -0.383 0.000 1.181 152 A CA 3.141 54.623 52.037 -0.926 0.000 0.627 152 A CB -0.475 17.980 19.000 -0.908 0.000 0.818 152 A HN 0.467 8.447 8.150 -0.283 0.000 0.445 153 E N -0.971 119.101 120.200 -0.214 0.000 2.153 153 E HA -0.238 nan 4.350 nan 0.000 0.194 153 E C 1.743 178.284 176.600 -0.098 0.000 0.988 153 E CA 2.540 58.862 56.400 -0.130 0.000 0.811 153 E CB -0.697 28.948 29.700 -0.092 0.000 0.746 153 E HN 0.382 8.624 8.360 -0.196 0.000 0.466 154 M N -2.281 117.266 119.600 -0.090 0.000 2.296 154 M HA -0.305 nan 4.480 nan 0.000 0.265 154 M C 1.354 177.507 176.300 -0.246 0.000 1.064 154 M CA 3.458 58.671 55.300 -0.144 0.000 1.109 154 M CB 0.460 32.966 32.600 -0.156 0.000 1.396 154 M HN -0.692 7.440 8.290 -0.074 0.114 0.430 155 Y N -2.355 117.916 120.300 -0.049 0.000 2.801 155 Y HA 0.058 nan 4.550 nan 0.000 0.340 155 Y C -1.274 174.575 175.900 -0.086 0.000 1.088 155 Y CA -1.080 57.016 58.100 -0.006 0.000 1.444 155 Y CB -1.677 36.858 38.460 0.124 0.000 1.251 155 Y HN -0.509 7.628 8.280 0.035 0.164 0.522 156 T N -4.878 109.664 114.554 -0.020 0.000 2.944 156 T HA 0.356 nan 4.350 nan 0.000 0.284 156 T C 0.895 175.561 174.700 -0.057 0.000 1.010 156 T CA -2.662 59.400 62.100 -0.064 0.000 1.025 156 T CB 2.347 71.173 68.868 -0.071 0.000 1.079 156 T HN -0.732 7.398 8.240 -0.045 0.083 0.516 157 K N 1.039 121.390 120.400 -0.082 0.000 2.218 157 K HA -0.265 nan 4.320 nan 0.000 0.205 157 K C 0.755 177.385 176.600 0.051 0.000 1.046 157 K CA 3.045 59.318 56.287 -0.023 0.000 0.933 157 K CB -0.295 32.192 32.500 -0.021 0.000 0.728 157 K HN 0.486 8.674 8.250 -0.104 0.000 0.454 158 T N -7.047 107.516 114.554 0.014 0.000 3.176 158 T HA 0.274 nan 4.350 nan 0.000 0.263 158 T C 0.265 174.970 174.700 0.010 0.000 1.021 158 T CA -1.149 60.964 62.100 0.020 0.000 0.905 158 T CB -0.667 68.204 68.868 0.005 0.000 1.057 158 T HN -0.580 7.622 8.240 -0.013 0.030 0.558 159 G N 2.301 111.103 108.800 0.003 0.000 2.502 159 G HA2 0.068 nan 3.960 nan 0.000 0.305 159 G HA3 0.068 nan 3.960 nan 0.000 0.305 159 G C 1.023 175.922 174.900 -0.002 0.000 1.190 159 G CA -1.203 43.885 45.100 -0.020 0.000 0.933 159 G HN -0.280 7.822 8.290 0.009 0.194 0.503 160 V N -3.422 116.478 119.914 -0.023 0.000 2.332 160 V HA -0.233 nan 4.120 nan 0.000 0.248 160 V C 0.486 176.604 176.094 0.040 0.000 1.055 160 V CA 2.788 65.090 62.300 0.003 0.000 1.038 160 V CB -0.248 31.567 31.823 -0.013 0.000 0.651 160 V HN 0.259 8.424 8.190 -0.042 0.000 0.450 161 N N -2.723 115.951 118.700 -0.043 0.000 2.412 161 N HA 0.055 nan 4.740 nan 0.000 0.184 161 N C 0.325 175.929 175.510 0.156 0.000 1.101 161 N CA -0.330 52.750 53.050 0.050 0.000 0.881 161 N CB 0.493 38.659 38.487 -0.535 0.000 0.969 161 N HN -0.320 7.967 8.380 -0.156 0.000 0.459 162 G N -0.392 108.473 108.800 0.109 0.000 2.829 162 G HA2 -0.308 nan 3.960 nan 0.000 0.628 162 G HA3 -0.308 nan 3.960 nan 0.000 0.628 162 G C -1.425 173.530 174.900 0.092 0.000 1.412 162 G CA -0.562 44.667 45.100 0.215 0.000 0.864 162 G HN -0.686 7.441 8.290 0.035 0.184 0.544 163 D N 0.325 120.588 120.400 -0.229 0.000 2.493 163 D HA -0.116 nan 4.640 nan 0.000 0.240 163 D C 2.058 178.201 176.300 -0.261 0.000 1.142 163 D CA 0.119 53.849 54.000 -0.450 0.000 0.872 163 D CB 0.887 41.101 40.800 -0.976 0.000 1.173 163 D HN 0.018 8.225 8.370 -0.272 0.000 0.467 164 S N 7.750 123.417 115.700 -0.054 0.000 2.400 164 S HA -0.363 nan 4.470 nan 0.000 0.232 164 S C 1.620 175.840 174.600 -0.633 0.000 1.025 164 S CA 3.820 61.907 58.200 -0.188 0.000 0.993 164 S CB -0.038 63.129 63.200 -0.054 0.000 0.808 164 S HN 0.134 8.445 8.310 0.002 0.000 0.478 165 R N 0.517 120.777 120.500 -0.400 0.000 2.293 165 R HA -0.269 nan 4.340 nan 0.000 0.219 165 R C 2.493 178.888 176.300 0.158 0.000 1.091 165 R CA 2.385 58.361 56.100 -0.206 0.000 1.004 165 R CB -0.408 29.653 30.300 -0.399 0.000 0.865 165 R HN -0.885 7.450 8.270 -0.407 -0.309 0.469 166 Y N -1.644 118.706 120.300 0.084 0.000 2.153 166 Y HA -0.285 nan 4.550 nan 0.000 0.289 166 Y C 2.507 178.621 175.900 0.356 0.000 1.127 166 Y CA 0.999 59.298 58.100 0.332 0.000 1.131 166 Y CB -0.495 38.153 38.460 0.313 0.000 0.995 166 Y HN -0.131 7.905 8.280 -0.106 0.180 0.505 167 F N -2.085 118.113 119.950 0.413 0.000 2.502 167 F HA -0.048 nan 4.527 nan 0.000 0.298 167 F C 0.824 176.823 175.800 0.332 0.000 1.111 167 F CA 1.315 59.512 58.000 0.328 0.000 1.445 167 F CB -1.128 37.935 39.000 0.104 0.000 1.081 167 F HN -0.837 7.572 8.300 0.182 0.000 0.558 168 L N -2.098 119.129 121.223 0.006 0.000 2.291 168 L HA -0.259 nan 4.340 nan 0.000 0.214 168 L C 1.470 178.513 176.870 0.287 0.000 1.120 168 L CA 1.687 56.620 54.840 0.155 0.000 0.799 168 L CB -0.619 41.495 42.059 0.091 0.000 0.925 168 L HN -0.669 7.345 8.230 -0.288 0.043 0.446 169 W N 0.622 121.982 121.300 0.100 0.000 2.301 169 W HA -0.311 nan 4.660 nan 0.000 0.325 169 W C -1.853 174.714 176.519 0.080 0.000 1.250 169 W CA 4.923 62.194 57.345 -0.124 0.000 1.261 169 W CB -2.753 26.743 29.460 0.061 0.000 1.157 169 W HN -0.717 7.735 8.180 0.513 0.036 0.473 170 P HA -0.274 nan 4.420 nan 0.000 0.218 170 P C 1.262 178.542 177.300 -0.033 0.000 1.148 170 P CA 3.218 66.345 63.100 0.045 0.000 0.822 170 P CB -0.378 31.439 31.700 0.196 0.000 0.784 171 L N -3.821 117.422 121.223 0.033 0.000 2.022 171 L HA -0.314 nan 4.340 nan 0.000 0.204 171 L C 2.167 179.014 176.870 -0.039 0.000 1.076 171 L CA 3.221 58.051 54.840 -0.017 0.000 0.749 171 L CB -0.532 41.552 42.059 0.042 0.000 0.903 171 L HN -0.958 7.327 8.230 0.124 0.019 0.439 172 Q N -2.460 117.353 119.800 0.023 0.000 2.020 172 Q HA -0.406 nan 4.340 nan 0.000 0.202 172 Q C 2.703 178.723 176.000 0.033 0.000 0.982 172 Q CA 3.694 59.527 55.803 0.050 0.000 0.838 172 Q CB 0.127 28.975 28.738 0.183 0.000 0.899 172 Q HN 0.443 8.760 8.270 0.080 0.000 0.423 173 H N -0.263 118.657 119.070 -0.249 0.000 2.344 173 H HA -0.096 nan 4.556 nan 0.000 0.307 173 H C 2.284 177.501 175.328 -0.186 0.000 1.057 173 H CA 2.775 58.639 56.048 -0.307 0.000 1.373 173 H CB 0.619 29.689 29.762 -1.152 0.000 1.421 173 H HN -0.013 8.040 8.280 -0.213 0.099 0.532 174 G N -2.709 105.913 108.800 -0.297 0.000 2.422 174 G HA2 -0.350 nan 3.960 nan 0.000 0.218 174 G HA3 -0.350 nan 3.960 nan 0.000 0.218 174 G C 0.632 175.401 174.900 -0.219 0.000 1.146 174 G CA 2.110 47.077 45.100 -0.221 0.000 0.769 174 G HN 0.015 8.038 8.290 -0.445 0.000 0.547 175 T N 3.266 117.743 114.554 -0.127 0.000 3.146 175 T HA 0.165 nan 4.350 nan 0.000 0.235 175 T C 2.097 176.845 174.700 0.081 0.000 0.985 175 T CA 1.780 63.842 62.100 -0.064 0.000 1.265 175 T CB 0.253 69.074 68.868 -0.077 0.000 0.946 175 T HN -0.730 7.440 8.240 -0.116 0.000 0.418 176 L N 1.328 122.600 121.223 0.082 0.000 1.955 176 L HA -0.501 nan 4.340 nan 0.000 0.213 176 L C 1.697 178.785 176.870 0.364 0.000 1.072 176 L CA 4.084 59.068 54.840 0.240 0.000 0.755 176 L CB -0.427 41.667 42.059 0.059 0.000 0.888 176 L HN -0.006 8.221 8.230 -0.005 0.000 0.432 177 H N -0.747 118.381 119.070 0.096 0.000 2.422 177 H HA -0.354 nan 4.556 nan 0.000 0.298 177 H C 2.879 178.203 175.328 -0.006 0.000 1.098 177 H CA 2.683 58.773 56.048 0.070 0.000 1.315 177 H CB 0.347 30.118 29.762 0.014 0.000 1.382 177 H HN -0.041 8.369 8.280 0.216 0.000 0.523 178 F N 0.437 120.207 119.950 -0.300 0.000 2.171 178 F HA -0.274 nan 4.527 nan 0.000 0.300 178 F C 1.191 176.817 175.800 -0.290 0.000 1.090 178 F CA 3.594 61.181 58.000 -0.688 0.000 1.293 178 F CB 0.103 38.639 39.000 -0.773 0.000 1.013 178 F HN -0.447 7.856 8.300 0.026 0.013 0.486 179 C N -3.125 116.201 119.300 0.044 0.000 2.562 179 C HA 0.030 nan 4.460 nan 0.000 0.266 179 C C -0.064 174.843 174.990 -0.137 0.000 1.382 179 C CA 0.794 59.830 59.018 0.029 0.000 1.742 179 C CB -1.264 26.596 27.740 0.201 0.000 1.812 179 C HN -0.242 7.984 8.230 0.186 0.116 0.559 180 G N -2.862 105.904 108.800 -0.057 0.000 2.179 180 G HA2 -0.355 nan 3.960 nan 0.000 0.220 180 G HA3 -0.355 nan 3.960 nan 0.000 0.220 180 G C -0.692 174.205 174.900 -0.004 0.000 0.990 180 G CA -0.145 44.920 45.100 -0.059 0.000 0.646 180 G HN -0.307 7.807 8.290 0.031 0.195 0.517 181 F N 0.885 120.887 119.950 0.086 0.000 2.545 181 F HA -0.230 nan 4.527 nan 0.000 0.348 181 F C -0.095 175.736 175.800 0.051 0.000 1.163 181 F CA 1.688 59.740 58.000 0.085 0.000 1.331 181 F CB 0.482 39.555 39.000 0.122 0.000 1.138 181 F HN -0.674 7.707 8.300 0.226 0.055 0.602 182 K N 3.090 123.651 120.400 0.270 0.000 2.292 182 K HA 0.252 nan 4.320 nan 0.000 0.270 182 K C -1.558 175.092 176.600 0.083 0.000 1.062 182 K CA -1.204 55.146 56.287 0.105 0.000 0.916 182 K CB 0.080 32.628 32.500 0.080 0.000 1.166 182 K HN 0.678 9.037 8.250 0.357 0.106 0.458 183 V N 5.655 125.564 119.914 -0.007 0.000 2.488 183 V HA 0.325 nan 4.120 nan 0.000 0.277 183 V C -0.814 175.219 176.094 -0.103 0.000 1.046 183 V CA -0.120 62.150 62.300 -0.050 0.000 0.986 183 V CB -0.077 31.684 31.823 -0.103 0.000 0.989 183 V HN 0.445 8.597 8.190 -0.064 0.000 0.475 184 L N 5.456 126.643 121.223 -0.060 0.000 2.399 184 L HA 0.387 nan 4.340 nan 0.000 0.265 184 L C -0.575 176.254 176.870 -0.068 0.000 1.089 184 L CA -1.187 53.615 54.840 -0.063 0.000 0.802 184 L CB 1.350 43.387 42.059 -0.036 0.000 1.180 184 L HN 0.528 8.743 8.230 -0.024 0.000 0.454 185 A N 0.921 123.714 122.820 -0.045 0.000 2.584 185 A HA -0.048 nan 4.320 nan 0.000 0.239 185 A C -1.490 176.110 177.584 0.027 0.000 1.043 185 A CA -1.322 50.724 52.037 0.015 0.000 0.756 185 A CB -1.044 18.002 19.000 0.076 0.000 0.963 185 A HN 0.504 8.631 8.150 -0.038 0.000 0.511 186 P HA 0.077 nan 4.420 nan 0.000 0.272 186 P C -1.239 176.032 177.300 -0.049 0.000 1.240 186 P CA -0.410 62.687 63.100 -0.006 0.000 0.791 186 P CB 0.736 32.437 31.700 0.002 0.000 0.978 187 Q N 0.307 120.014 119.800 -0.156 0.000 2.357 187 Q HA 0.409 nan 4.340 nan 0.000 0.266 187 Q C -1.636 174.148 176.000 -0.361 0.000 1.021 187 Q CA -0.972 54.687 55.803 -0.240 0.000 0.784 187 Q CB 2.060 30.542 28.738 -0.427 0.000 1.243 187 Q HN 0.331 8.487 8.270 -0.190 0.000 0.465 188 I N 6.789 127.138 120.570 -0.368 0.000 2.405 188 I HA 0.245 nan 4.170 nan 0.000 0.280 188 I C -0.505 175.215 176.117 -0.661 0.000 1.027 188 I CA -1.305 59.629 61.300 -0.611 0.000 1.161 188 I CB 1.042 38.521 38.000 -0.867 0.000 1.300 188 I HN 0.454 8.505 8.210 -0.266 0.000 0.463 189 S N 8.169 123.600 115.700 -0.447 0.000 3.036 189 S HA 0.131 nan 4.470 nan 0.000 0.301 189 S C -0.526 173.909 174.600 -0.274 0.000 1.205 189 S CA -0.511 57.556 58.200 -0.222 0.000 0.999 189 S CB -1.175 62.056 63.200 0.052 0.000 1.337 189 S HN 0.125 8.178 8.310 -0.429 0.000 0.515 190 F N 3.922 123.813 119.950 -0.100 0.000 2.602 190 F HA -0.373 nan 4.527 nan 0.000 0.367 190 F C 0.101 175.829 175.800 -0.120 0.000 1.126 190 F CA 1.321 59.266 58.000 -0.092 0.000 1.321 190 F CB 0.095 39.072 39.000 -0.039 0.000 1.094 190 F HN -0.482 7.683 8.300 -0.182 0.026 0.594 191 A N 3.467 126.352 122.820 0.108 0.000 2.089 191 A HA -0.305 nan 4.320 nan 0.000 0.265 191 A C -0.760 176.748 177.584 -0.127 0.000 1.315 191 A CA 0.124 52.163 52.037 0.003 0.000 0.768 191 A CB -1.649 17.383 19.000 0.053 0.000 1.112 191 A HN 0.142 8.403 8.150 0.184 0.000 0.336 192 P HA -0.266 nan 4.420 nan 0.000 0.216 192 P C 1.322 178.430 177.300 -0.321 0.000 1.153 192 P CA 2.264 65.029 63.100 -0.559 0.000 0.848 192 P CB 0.094 31.061 31.700 -1.221 0.000 0.787 193 E N -2.082 117.998 120.200 -0.200 0.000 2.160 193 E HA -0.290 nan 4.350 nan 0.000 0.195 193 E C 2.655 179.213 176.600 -0.070 0.000 0.991 193 E CA 2.671 59.012 56.400 -0.099 0.000 0.810 193 E CB -0.680 28.989 29.700 -0.052 0.000 0.742 193 E HN 0.396 8.641 8.360 -0.192 0.000 0.466 194 I N -0.907 119.622 120.570 -0.068 0.000 2.584 194 I HA -0.189 nan 4.170 nan 0.000 0.255 194 I C 0.325 176.415 176.117 -0.044 0.000 1.145 194 I CA 0.844 62.119 61.300 -0.041 0.000 1.462 194 I CB 0.466 38.451 38.000 -0.024 0.000 1.102 194 I HN -0.746 7.288 8.210 -0.082 0.127 0.433 195 A N -0.273 122.505 122.820 -0.070 0.000 2.448 195 A HA 0.008 nan 4.320 nan 0.000 0.239 195 A C -1.619 175.942 177.584 -0.038 0.000 1.080 195 A CA -0.089 51.914 52.037 -0.057 0.000 0.779 195 A CB 0.749 19.698 19.000 -0.086 0.000 1.026 195 A HN -0.456 7.528 8.150 -0.104 0.104 0.499 196 S N 0.001 115.692 115.700 -0.015 0.000 2.632 196 S HA 0.137 nan 4.470 nan 0.000 0.267 196 S C 1.008 175.617 174.600 0.015 0.000 1.276 196 S CA -1.369 56.831 58.200 0.000 0.000 0.998 196 S CB 1.710 64.913 63.200 0.006 0.000 0.953 196 S HN -0.053 8.533 8.310 -0.011 -0.282 0.547 197 E N 2.694 122.908 120.200 0.024 0.000 2.130 197 E HA -0.393 nan 4.350 nan 0.000 0.196 197 E C 1.764 178.394 176.600 0.051 0.000 0.998 197 E CA 3.826 60.252 56.400 0.043 0.000 0.806 197 E CB -0.236 29.485 29.700 0.035 0.000 0.738 197 E HN 0.808 9.179 8.360 0.018 0.000 0.459 198 E N -1.775 118.447 120.200 0.037 0.000 2.017 198 E HA -0.295 nan 4.350 nan 0.000 0.193 198 E C 2.393 179.023 176.600 0.049 0.000 0.997 198 E CA 3.288 59.711 56.400 0.038 0.000 0.804 198 E CB -0.605 29.111 29.700 0.027 0.000 0.757 198 E HN 0.276 8.633 8.360 0.028 0.020 0.448 199 E N -0.412 119.813 120.200 0.041 0.000 2.085 199 E HA -0.403 nan 4.350 nan 0.000 0.194 199 E C 2.749 179.396 176.600 0.078 0.000 0.994 199 E CA 2.918 59.345 56.400 0.045 0.000 0.801 199 E CB -0.236 29.476 29.700 0.020 0.000 0.743 199 E HN -0.492 7.885 8.360 0.029 0.000 0.453 200 R N -1.300 119.254 120.500 0.089 0.000 2.083 200 R HA -0.348 nan 4.340 nan 0.000 0.237 200 R C 2.483 178.959 176.300 0.294 0.000 1.137 200 R CA 3.355 59.587 56.100 0.219 0.000 0.951 200 R CB -0.194 30.249 30.300 0.238 0.000 0.851 200 R HN 0.265 8.570 8.270 0.058 0.000 0.434 201 K N -1.386 119.116 120.400 0.170 0.000 2.103 201 K HA -0.270 nan 4.320 nan 0.000 0.207 201 K C 2.465 179.128 176.600 0.104 0.000 1.048 201 K CA 2.439 58.794 56.287 0.113 0.000 0.930 201 K CB -0.858 31.684 32.500 0.070 0.000 0.716 201 K HN -0.218 8.111 8.250 0.132 0.000 0.444 202 G N -1.950 106.912 108.800 0.103 0.000 2.432 202 G HA2 -0.272 nan 3.960 nan 0.000 0.219 202 G HA3 -0.272 nan 3.960 nan 0.000 0.219 202 G C 1.505 176.476 174.900 0.118 0.000 1.135 202 G CA 2.069 47.223 45.100 0.090 0.000 0.767 202 G HN -0.015 8.247 8.290 0.099 0.087 0.550 203 M N 1.609 121.315 119.600 0.176 0.000 2.123 203 M HA -0.360 nan 4.480 nan 0.000 0.263 203 M C 2.290 178.705 176.300 0.190 0.000 1.069 203 M CA 3.857 59.290 55.300 0.223 0.000 1.133 203 M CB -0.210 32.624 32.600 0.390 0.000 1.356 203 M HN -0.511 7.766 8.290 0.194 0.129 0.415 204 V N -0.474 119.523 119.914 0.139 0.000 2.295 204 V HA -0.449 nan 4.120 nan 0.000 0.246 204 V C 1.745 177.895 176.094 0.094 0.000 1.049 204 V CA 4.337 66.649 62.300 0.021 0.000 1.024 204 V CB -1.555 30.209 31.823 -0.099 0.000 0.648 204 V HN 0.215 8.524 8.190 0.199 0.000 0.447 205 A N -1.746 121.116 122.820 0.070 0.000 1.908 205 A HA -0.358 nan 4.320 nan 0.000 0.218 205 A C 1.687 179.309 177.584 0.064 0.000 1.181 205 A CA 3.403 55.468 52.037 0.047 0.000 0.627 205 A CB -0.869 18.154 19.000 0.038 0.000 0.818 205 A HN 0.499 8.585 8.150 0.074 0.108 0.445 206 A N -1.688 121.193 122.820 0.102 0.000 1.972 206 A HA -0.238 nan 4.320 nan 0.000 0.219 206 A C 1.534 179.223 177.584 0.174 0.000 1.169 206 A CA 2.711 54.815 52.037 0.112 0.000 0.635 206 A CB -0.900 18.170 19.000 0.117 0.000 0.810 206 A HN -0.147 8.069 8.150 0.110 0.000 0.446 207 W N -0.386 120.885 121.300 -0.048 0.000 2.378 207 W HA -0.465 nan 4.660 nan 0.000 0.313 207 W C 1.355 177.824 176.519 -0.082 0.000 1.197 207 W CA 2.517 59.816 57.345 -0.076 0.000 1.304 207 W CB 0.530 29.927 29.460 -0.106 0.000 1.148 207 W HN -0.323 7.906 8.180 0.290 0.125 0.494 208 S N -0.741 114.859 115.700 -0.167 0.000 2.356 208 S HA -0.488 nan 4.470 nan 0.000 0.223 208 S C 2.159 176.626 174.600 -0.223 0.000 1.032 208 S CA 3.510 61.526 58.200 -0.307 0.000 1.005 208 S CB -0.771 62.325 63.200 -0.173 0.000 0.867 208 S HN -0.228 8.089 8.310 0.012 0.000 0.449 209 Q N 1.421 121.157 119.800 -0.106 0.000 2.112 209 Q HA -0.386 nan 4.340 nan 0.000 0.206 209 Q C 2.934 178.879 176.000 -0.092 0.000 0.987 209 Q CA 2.885 58.644 55.803 -0.073 0.000 0.858 209 Q CB -0.228 28.496 28.738 -0.023 0.000 0.905 209 Q HN -0.001 8.235 8.270 -0.058 0.000 0.420 210 R N 0.459 120.907 120.500 -0.086 0.000 2.081 210 R HA -0.253 nan 4.340 nan 0.000 0.235 210 R C 2.435 178.609 176.300 -0.211 0.000 1.131 210 R CA 2.967 59.014 56.100 -0.089 0.000 0.960 210 R CB -0.181 30.128 30.300 0.016 0.000 0.856 210 R HN -0.174 7.964 8.270 -0.047 0.104 0.436 211 L N -3.405 117.594 121.223 -0.373 0.000 2.261 211 L HA -0.293 nan 4.340 nan 0.000 0.216 211 L C 2.539 179.237 176.870 -0.287 0.000 1.114 211 L CA 2.408 56.971 54.840 -0.462 0.000 0.777 211 L CB -0.597 41.083 42.059 -0.631 0.000 0.910 211 L HN -0.215 7.673 8.230 -0.419 0.091 0.440 212 Q N -2.252 117.439 119.800 -0.183 0.000 2.170 212 Q HA -0.293 nan 4.340 nan 0.000 0.203 212 Q C 1.028 177.001 176.000 -0.045 0.000 0.976 212 Q CA 2.729 58.481 55.803 -0.085 0.000 0.858 212 Q CB 0.294 28.996 28.738 -0.061 0.000 0.907 212 Q HN -0.448 7.551 8.270 -0.186 0.159 0.433 213 T N -8.291 106.211 114.554 -0.085 0.000 3.182 213 T HA 0.463 nan 4.350 nan 0.000 0.277 213 T C 1.393 176.024 174.700 -0.115 0.000 1.013 213 T CA -1.339 60.733 62.100 -0.046 0.000 0.900 213 T CB 0.003 68.857 68.868 -0.023 0.000 1.098 213 T HN -0.450 7.593 8.240 -0.122 0.124 0.543 214 I N -0.434 119.961 120.570 -0.293 0.000 2.248 214 I HA -0.427 nan 4.170 nan 0.000 0.248 214 I C 1.042 176.917 176.117 -0.403 0.000 1.107 214 I CA 3.499 64.532 61.300 -0.444 0.000 1.373 214 I CB -0.813 36.730 38.000 -0.762 0.000 1.055 214 I HN -0.872 7.033 8.210 -0.316 0.115 0.418 215 W N -1.119 120.163 121.300 -0.030 0.000 2.525 215 W HA -0.232 nan 4.660 nan 0.000 0.259 215 W C 0.861 177.373 176.519 -0.011 0.000 1.253 215 W CA 1.388 58.722 57.345 -0.018 0.000 1.262 215 W CB -0.308 29.138 29.460 -0.023 0.000 1.122 215 W HN -0.154 7.760 8.180 -0.414 0.018 0.607 216 K N -2.792 117.686 120.400 0.129 0.000 2.374 216 K HA 0.074 nan 4.320 nan 0.000 0.196 216 K C -0.282 176.341 176.600 0.038 0.000 1.023 216 K CA -0.614 55.722 56.287 0.083 0.000 1.103 216 K CB 0.015 32.553 32.500 0.063 0.000 0.848 216 K HN -0.410 7.712 8.250 0.071 0.171 0.528 217 E N 0.459 120.664 120.200 0.008 0.000 2.366 217 E HA -0.068 nan 4.350 nan 0.000 0.266 217 E C -0.380 176.223 176.600 0.004 0.000 1.051 217 E CA 0.436 56.830 56.400 -0.010 0.000 0.884 217 E CB 0.694 30.365 29.700 -0.048 0.000 1.006 217 E HN -0.605 7.561 8.360 -0.008 0.189 0.417 218 E N 3.302 123.502 120.200 0.000 0.000 2.197 218 E HA 0.233 nan 4.350 nan 0.000 0.281 218 E C -2.180 174.405 176.600 -0.026 0.000 0.995 218 E CA -2.385 54.014 56.400 -0.002 0.000 0.808 218 E CB 0.828 30.530 29.700 0.004 0.000 1.093 218 E HN 0.085 8.445 8.360 0.000 0.000 0.394 219 P HA -0.033 nan 4.420 nan 0.000 0.267 219 P C -0.947 176.272 177.300 -0.134 0.000 1.205 219 P CA -0.059 62.995 63.100 -0.078 0.000 0.765 219 P CB 0.442 32.107 31.700 -0.059 0.000 0.828 220 I N 0.504 120.934 120.570 -0.232 0.000 2.754 220 I HA 0.240 nan 4.170 nan 0.000 0.285 220 I C -0.791 175.073 176.117 -0.421 0.000 1.166 220 I CA -2.494 58.573 61.300 -0.388 0.000 1.417 220 I CB -0.313 37.217 38.000 -0.783 0.000 1.382 220 I HN 0.249 8.320 8.210 -0.232 0.000 0.588 221 P HA 0.053 nan 4.420 nan 0.000 0.260 221 P C -1.159 175.985 177.300 -0.260 0.000 1.651 221 P CA -1.027 61.958 63.100 -0.191 0.000 1.139 221 P CB -1.579 30.123 31.700 0.004 0.000 1.756 222 C N 5.741 124.861 119.300 -0.300 0.000 2.996 222 C HA -0.106 nan 4.460 nan 0.000 0.419 222 C C -0.202 174.943 174.990 0.259 0.000 1.081 222 C CA 0.542 59.487 59.018 -0.120 0.000 1.160 222 C CB -2.552 25.056 27.740 -0.220 0.000 1.687 222 C HN 0.103 8.101 8.230 -0.341 0.027 0.575 223 T N 2.485 117.248 114.554 0.348 0.000 2.926 223 T HA 0.302 nan 4.350 nan 0.000 0.289 223 T C 0.034 175.077 174.700 0.571 0.000 1.054 223 T CA -1.841 60.513 62.100 0.424 0.000 1.015 223 T CB 3.100 72.162 68.868 0.324 0.000 1.167 223 T HN 0.012 8.397 8.240 0.296 0.032 0.526 224 A N -0.137 122.930 122.820 0.412 0.000 1.933 224 A HA -0.165 nan 4.320 nan 0.000 0.218 224 A C 1.607 179.262 177.584 0.118 0.000 1.175 224 A CA 3.096 55.205 52.037 0.119 0.000 0.628 224 A CB -0.714 18.331 19.000 0.075 0.000 0.814 224 A HN 0.643 9.002 8.150 0.349 0.000 0.444 225 H N -1.985 117.179 119.070 0.157 0.000 2.352 225 H HA -0.260 nan 4.556 nan 0.000 0.299 225 H C 2.030 177.419 175.328 0.102 0.000 1.097 225 H CA 3.401 59.527 56.048 0.130 0.000 1.311 225 H CB -0.018 29.820 29.762 0.126 0.000 1.377 225 H HN -0.009 8.478 8.280 0.363 0.011 0.504 226 W N -0.754 120.493 121.300 -0.088 0.000 2.338 226 W HA -0.389 nan 4.660 nan 0.000 0.304 226 W C 2.001 178.306 176.519 -0.356 0.000 1.212 226 W CA 4.661 61.864 57.345 -0.237 0.000 1.264 226 W CB 0.094 29.441 29.460 -0.189 0.000 1.142 226 W HN -0.471 7.874 8.180 0.415 0.084 0.512 227 H N -2.917 116.084 119.070 -0.114 0.000 2.403 227 H HA -0.165 nan 4.556 nan 0.000 0.298 227 H C 1.466 176.516 175.328 -0.463 0.000 1.059 227 H CA 4.514 60.306 56.048 -0.426 0.000 1.363 227 H CB 0.400 29.785 29.762 -0.628 0.000 1.410 227 H HN -0.667 7.710 8.280 0.183 0.013 0.528 228 F N -4.927 115.121 119.950 0.162 0.000 2.577 228 F HA 0.194 nan 4.527 nan 0.000 0.276 228 F C 0.952 176.763 175.800 0.018 0.000 1.032 228 F CA -0.204 57.894 58.000 0.163 0.000 1.297 228 F CB 0.496 39.515 39.000 0.032 0.000 1.061 228 F HN 0.149 8.216 8.300 -0.388 0.000 0.680 229 G N -1.170 107.663 108.800 0.056 0.000 2.611 229 G HA2 -0.027 nan 3.960 nan 0.000 0.273 229 G HA3 -0.027 nan 3.960 nan 0.000 0.273 229 G C -1.273 173.445 174.900 -0.303 0.000 1.305 229 G CA -0.245 44.824 45.100 -0.052 0.000 1.010 229 G HN -0.760 7.453 8.290 0.026 0.093 0.509 230 Q N 0.000 119.718 119.800 -0.136 0.000 2.315 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 230 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 230 Q HN 0.000 8.336 8.270 0.110 0.000 0.481