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 2qx9_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 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 G N 1.189 109.937 108.800 -0.086 0.000 2.390 2 G HA2 0.541 4.385 3.960 -0.194 0.000 0.270 2 G HA3 0.541 4.385 3.960 -0.194 0.000 0.270 2 G C 0.116 174.893 174.900 -0.205 0.000 1.211 2 G CA 0.480 45.484 45.100 -0.159 0.000 0.842 2 G HN 1.734 nan 8.290 nan 0.000 0.519 3 K N 1.263 121.459 120.400 -0.341 0.000 4.007 3 K HA -0.210 3.994 4.320 -0.194 0.000 0.279 3 K C -0.834 175.754 176.600 -0.019 0.000 0.919 3 K CA 1.111 57.166 56.287 -0.387 0.000 0.800 3 K CB -1.767 30.334 32.500 -0.666 0.000 1.572 3 K HN 0.577 nan 8.250 nan 0.000 0.443 4 K N 1.102 121.553 120.400 0.086 0.000 2.185 4 K HA 0.534 4.738 4.320 -0.194 0.000 0.269 4 K C -0.259 176.455 176.600 0.189 0.000 0.987 4 K CA -0.937 55.419 56.287 0.114 0.000 0.865 4 K CB 1.957 34.509 32.500 0.086 0.000 1.090 4 K HN 0.241 nan 8.250 nan 0.000 0.450 5 V N 3.945 123.948 119.914 0.148 0.000 2.604 5 V HA 0.391 4.394 4.120 -0.194 0.000 0.305 5 V C -1.082 175.043 176.094 0.051 0.000 1.043 5 V CA -1.076 61.293 62.300 0.115 0.000 0.888 5 V CB 1.582 33.463 31.823 0.096 0.000 0.995 5 V HN 0.533 nan 8.190 nan 0.000 0.429 6 L N 6.116 127.348 121.223 0.015 0.000 2.325 6 L HA 0.683 4.907 4.340 -0.194 0.000 0.281 6 L C -0.756 176.032 176.870 -0.138 0.000 1.004 6 L CA 0.020 54.843 54.840 -0.027 0.000 0.823 6 L CB 1.193 43.261 42.059 0.015 0.000 1.236 6 L HN 0.578 nan 8.230 nan 0.000 0.415 7 I N 5.969 126.462 120.570 -0.128 0.000 2.355 7 I HA 0.344 4.398 4.170 -0.194 0.000 0.288 7 I C -0.668 175.324 176.117 -0.208 0.000 0.999 7 I CA -0.858 60.340 61.300 -0.170 0.000 1.163 7 I CB 1.797 39.752 38.000 -0.076 0.000 1.316 7 I HN 0.293 nan 8.210 nan 0.000 0.454 8 V N 7.194 126.883 119.914 -0.376 0.000 2.334 8 V HA 0.155 4.158 4.120 -0.194 0.000 0.267 8 V C -0.520 175.512 176.094 -0.104 0.000 1.040 8 V CA -0.639 61.427 62.300 -0.389 0.000 0.866 8 V CB 0.394 31.765 31.823 -0.754 0.000 1.019 8 V HN 0.452 nan 8.190 nan 0.000 0.468 9 Y N 4.382 124.591 120.300 -0.153 0.000 2.320 9 Y HA 0.662 5.041 4.550 -0.286 0.000 0.334 9 Y C 0.279 176.180 175.900 0.002 0.000 1.055 9 Y CA -1.169 56.911 58.100 -0.034 0.000 1.143 9 Y CB 1.534 39.990 38.460 -0.007 0.000 1.193 9 Y HN 0.607 nan 8.280 nan 0.000 0.477 10 A N 6.738 129.361 122.820 -0.328 0.000 3.258 10 A HA 0.357 4.561 4.320 -0.194 0.000 0.318 10 A C -1.387 176.102 177.584 -0.159 0.000 0.990 10 A CA -0.337 51.551 52.037 -0.248 0.000 0.885 10 A CB -0.320 18.585 19.000 -0.159 0.000 1.090 10 A HN 0.832 nan 8.150 nan 0.000 0.479 11 H N 0.137 118.894 119.070 -0.522 0.000 2.930 11 H HA 0.329 4.878 4.556 -0.012 0.000 0.371 11 H C -0.052 175.070 175.328 -0.343 0.000 1.169 11 H CA -0.265 55.555 56.048 -0.380 0.000 1.157 11 H CB 1.988 31.521 29.762 -0.380 0.000 1.789 11 H HN 0.398 nan 8.280 nan 0.000 0.547 12 Q N 1.240 120.734 119.800 -0.510 0.000 2.331 12 Q HA 0.021 4.244 4.340 -0.194 0.000 0.203 12 Q C -0.050 175.991 176.000 0.069 0.000 0.944 12 Q CA 0.638 56.206 55.803 -0.390 0.000 0.892 12 Q CB 0.551 28.927 28.738 -0.603 0.000 0.983 12 Q HN 0.375 nan 8.270 nan 0.000 0.482 13 E N 0.355 120.783 120.200 0.381 0.000 2.129 13 E HA 0.207 4.441 4.350 -0.194 0.000 0.268 13 E C -2.184 174.513 176.600 0.161 0.000 0.900 13 E CA -2.604 53.930 56.400 0.222 0.000 0.755 13 E CB 1.329 31.152 29.700 0.204 0.000 1.117 13 E HN -0.192 nan 8.360 nan 0.000 0.410 14 P HA -0.086 nan 4.420 nan 0.000 0.220 14 P C 0.003 177.313 177.300 0.016 0.000 1.148 14 P CA 1.185 64.338 63.100 0.088 0.000 0.803 14 P CB 0.287 32.027 31.700 0.066 0.000 0.782 15 K N -0.392 120.017 120.400 0.016 0.000 2.417 15 K HA 0.111 4.314 4.320 -0.194 0.000 0.196 15 K C 0.774 177.364 176.600 -0.016 0.000 1.023 15 K CA -0.008 56.278 56.287 -0.001 0.000 1.122 15 K CB -0.027 32.482 32.500 0.016 0.000 0.850 15 K HN 0.234 nan 8.250 nan 0.000 0.521 16 S N -0.423 115.232 115.700 -0.074 0.000 2.624 16 S HA 0.076 4.430 4.470 -0.194 0.000 0.263 16 S C 0.936 175.486 174.600 -0.083 0.000 1.287 16 S CA -0.754 57.364 58.200 -0.137 0.000 0.990 16 S CB 0.490 63.346 63.200 -0.572 0.000 0.950 16 S HN 0.182 nan 8.310 nan 0.000 0.561 17 F N 1.829 121.684 119.950 -0.158 0.000 2.095 17 F HA -0.153 4.305 4.527 -0.116 0.000 0.298 17 F C 2.322 178.045 175.800 -0.129 0.000 1.104 17 F CA 2.071 60.004 58.000 -0.111 0.000 1.232 17 F CB -0.728 38.219 39.000 -0.088 0.000 0.987 17 F HN 0.671 nan 8.300 nan 0.000 0.475 18 N N 0.431 119.075 118.700 -0.094 0.000 2.137 18 N HA -0.170 4.454 4.740 -0.194 0.000 0.190 18 N C 2.076 177.579 175.510 -0.011 0.000 1.017 18 N CA 1.407 54.409 53.050 -0.080 0.000 0.859 18 N CB -0.815 37.655 38.487 -0.029 0.000 1.002 18 N HN 0.480 nan 8.380 nan 0.000 0.428 19 G N -0.260 108.494 108.800 -0.076 0.000 2.432 19 G HA2 -0.168 3.676 3.960 -0.194 0.000 0.219 19 G HA3 -0.168 3.676 3.960 -0.194 0.000 0.219 19 G C 1.752 176.538 174.900 -0.190 0.000 1.135 19 G CA 0.816 45.868 45.100 -0.079 0.000 0.767 19 G HN 0.276 nan 8.290 nan 0.000 0.550 20 S N 0.278 115.843 115.700 -0.224 0.000 2.377 20 S HA 0.096 4.450 4.470 -0.194 0.000 0.223 20 S C 2.261 176.731 174.600 -0.217 0.000 1.030 20 S CA 0.284 58.348 58.200 -0.227 0.000 0.970 20 S CB -0.213 62.835 63.200 -0.253 0.000 0.830 20 S HN 0.281 nan 8.310 nan 0.000 0.473 21 L N 1.648 122.670 121.223 -0.335 0.000 2.081 21 L HA -0.178 4.046 4.340 -0.194 0.000 0.212 21 L C 2.731 179.645 176.870 0.074 0.000 1.080 21 L CA 1.221 55.959 54.840 -0.170 0.000 0.754 21 L CB -0.456 41.316 42.059 -0.478 0.000 0.893 21 L HN 0.247 nan 8.230 nan 0.000 0.433 22 K N 0.252 120.610 120.400 -0.069 0.000 2.062 22 K HA -0.139 4.065 4.320 -0.194 0.000 0.205 22 K C 1.772 178.303 176.600 -0.115 0.000 1.051 22 K CA 1.250 57.480 56.287 -0.095 0.000 0.941 22 K CB -0.088 32.191 32.500 -0.369 0.000 0.719 22 K HN 0.348 nan 8.250 nan 0.000 0.440 23 N N 1.095 119.707 118.700 -0.147 0.000 2.142 23 N HA -0.137 4.487 4.740 -0.194 0.000 0.186 23 N C 1.919 177.382 175.510 -0.079 0.000 1.023 23 N CA 1.605 54.583 53.050 -0.120 0.000 0.852 23 N CB -0.348 38.069 38.487 -0.117 0.000 0.998 23 N HN 0.222 nan 8.380 nan 0.000 0.424 24 V N -0.887 118.994 119.914 -0.055 0.000 2.515 24 V HA 0.038 4.042 4.120 -0.194 0.000 0.250 24 V C 2.323 178.354 176.094 -0.106 0.000 1.058 24 V CA 1.552 63.816 62.300 -0.060 0.000 1.064 24 V CB -1.113 30.692 31.823 -0.029 0.000 0.675 24 V HN 0.161 nan 8.190 nan 0.000 0.461 25 A N 0.715 123.494 122.820 -0.067 0.000 1.858 25 A HA -0.084 4.119 4.320 -0.194 0.000 0.216 25 A C 2.409 179.919 177.584 -0.123 0.000 1.190 25 A CA 2.280 54.224 52.037 -0.155 0.000 0.617 25 A CB -1.019 18.014 19.000 0.054 0.000 0.827 25 A HN 0.437 nan 8.150 nan 0.000 0.443 26 V N 0.821 120.688 119.914 -0.078 0.000 2.282 26 V HA -0.297 3.707 4.120 -0.194 0.000 0.249 26 V C 2.238 178.293 176.094 -0.065 0.000 1.057 26 V CA 2.437 64.696 62.300 -0.069 0.000 1.032 26 V CB -0.794 30.986 31.823 -0.072 0.000 0.645 26 V HN 0.547 nan 8.190 nan 0.000 0.447 27 D N -0.653 119.704 120.400 -0.071 0.000 2.097 27 D HA -0.164 4.359 4.640 -0.194 0.000 0.197 27 D C 2.228 178.488 176.300 -0.067 0.000 0.984 27 D CA 1.429 55.392 54.000 -0.061 0.000 0.826 27 D CB -0.031 40.734 40.800 -0.059 0.000 0.973 27 D HN 0.422 nan 8.370 nan 0.000 0.460 28 E N 1.045 121.187 120.200 -0.097 0.000 2.110 28 E HA -0.091 4.143 4.350 -0.194 0.000 0.193 28 E C 2.293 178.842 176.600 -0.084 0.000 0.988 28 E CA 0.669 57.005 56.400 -0.107 0.000 0.804 28 E CB -0.369 29.227 29.700 -0.173 0.000 0.745 28 E HN 0.253 nan 8.360 nan 0.000 0.458 29 L N 0.290 121.460 121.223 -0.087 0.000 2.109 29 L HA -0.101 4.122 4.340 -0.194 0.000 0.207 29 L C 2.537 179.413 176.870 0.011 0.000 1.086 29 L CA 1.220 56.046 54.840 -0.024 0.000 0.760 29 L CB -0.534 41.507 42.059 -0.029 0.000 0.910 29 L HN 0.197 nan 8.230 nan 0.000 0.437 30 S N -0.096 115.596 115.700 -0.013 0.000 2.383 30 S HA -0.247 4.107 4.470 -0.194 0.000 0.227 30 S C 2.116 176.710 174.600 -0.010 0.000 1.026 30 S CA 0.891 59.087 58.200 -0.008 0.000 0.981 30 S CB -0.422 62.768 63.200 -0.017 0.000 0.818 30 S HN 0.355 nan 8.310 nan 0.000 0.472 31 R N 1.153 121.642 120.500 -0.019 0.000 2.120 31 R HA -0.026 4.198 4.340 -0.194 0.000 0.234 31 R C 2.188 178.481 176.300 -0.012 0.000 1.123 31 R CA 1.567 57.656 56.100 -0.019 0.000 0.975 31 R CB -0.290 29.994 30.300 -0.027 0.000 0.866 31 R HN 0.580 nan 8.270 nan 0.000 0.446 32 Q N -1.057 118.742 119.800 -0.001 0.000 2.482 32 Q HA 0.073 4.297 4.340 -0.194 0.000 0.209 32 Q C 0.617 176.614 176.000 -0.006 0.000 0.961 32 Q CA 0.560 56.368 55.803 0.009 0.000 0.945 32 Q CB 0.717 29.487 28.738 0.053 0.000 1.012 32 Q HN 0.663 nan 8.270 nan 0.000 0.515 33 G N 0.057 108.852 108.800 -0.009 0.000 2.141 33 G HA2 -0.259 3.584 3.960 -0.194 0.000 0.231 33 G HA3 -0.259 3.584 3.960 -0.194 0.000 0.231 33 G C 0.133 175.020 174.900 -0.022 0.000 0.984 33 G CA -0.274 44.812 45.100 -0.023 0.000 0.660 33 G HN 0.375 nan 8.290 nan 0.000 0.525 34 C N 0.966 120.274 119.300 0.012 0.000 2.534 34 C HA 0.629 4.973 4.460 -0.194 0.000 0.385 34 C C 1.198 176.207 174.990 0.031 0.000 1.264 34 C CA 0.193 59.235 59.018 0.040 0.000 2.342 34 C CB 0.872 28.703 27.740 0.151 0.000 2.564 34 C HN 0.489 nan 8.230 nan 0.000 0.603 35 T N 2.953 117.528 114.554 0.034 0.000 2.747 35 T HA 0.393 4.626 4.350 -0.194 0.000 0.301 35 T C -0.153 174.574 174.700 0.045 0.000 0.952 35 T CA -0.066 62.052 62.100 0.029 0.000 0.983 35 T CB 0.157 69.039 68.868 0.023 0.000 0.930 35 T HN 0.467 nan 8.240 nan 0.000 0.494 36 V N 4.185 124.116 119.914 0.030 0.000 2.483 36 V HA 0.595 4.599 4.120 -0.194 0.000 0.295 36 V C 0.346 176.450 176.094 0.016 0.000 1.035 36 V CA -0.767 61.547 62.300 0.023 0.000 0.896 36 V CB 1.880 33.706 31.823 0.005 0.000 0.986 36 V HN 0.824 nan 8.190 nan 0.000 0.447 37 T N 3.582 118.146 114.554 0.017 0.000 2.861 37 T HA 0.639 4.872 4.350 -0.194 0.000 0.287 37 T C -0.583 174.118 174.700 0.002 0.000 1.003 37 T CA -0.426 61.686 62.100 0.019 0.000 0.977 37 T CB 1.889 70.781 68.868 0.041 0.000 0.996 37 T HN 0.377 nan 8.240 nan 0.000 0.448 38 V N 2.233 122.148 119.914 0.002 0.000 2.581 38 V HA 0.602 4.606 4.120 -0.194 0.000 0.303 38 V C -0.058 176.047 176.094 0.019 0.000 1.041 38 V CA -0.720 61.575 62.300 -0.008 0.000 0.907 38 V CB 2.140 33.947 31.823 -0.026 0.000 0.994 38 V HN 0.937 nan 8.190 nan 0.000 0.442 39 S N 2.531 118.235 115.700 0.007 0.000 2.622 39 S HA 0.226 4.580 4.470 -0.194 0.000 0.283 39 S C -0.457 174.173 174.600 0.050 0.000 1.197 39 S CA -0.454 57.756 58.200 0.017 0.000 1.146 39 S CB 0.254 63.422 63.200 -0.053 0.000 1.007 39 S HN 0.817 nan 8.310 nan 0.000 0.478 40 D N 4.077 124.558 120.400 0.135 0.000 2.453 40 D HA 0.146 4.670 4.640 -0.194 0.000 0.223 40 D C 1.305 177.685 176.300 0.133 0.000 1.183 40 D CA -0.247 53.905 54.000 0.253 0.000 0.933 40 D CB 0.344 41.329 40.800 0.308 0.000 1.038 40 D HN 0.451 nan 8.370 nan 0.000 0.513 41 L N 2.952 124.167 121.223 -0.012 0.000 2.081 41 L HA -0.261 3.963 4.340 -0.194 0.000 0.212 41 L C 1.718 178.557 176.870 -0.051 0.000 1.080 41 L CA 1.154 55.939 54.840 -0.093 0.000 0.754 41 L CB -0.536 41.327 42.059 -0.326 0.000 0.893 41 L HN 0.447 nan 8.230 nan 0.000 0.433 42 Y N -0.166 120.172 120.300 0.063 0.000 2.263 42 Y HA -0.128 4.304 4.550 -0.197 0.000 0.292 42 Y C 2.642 178.603 175.900 0.102 0.000 1.130 42 Y CA 1.052 59.196 58.100 0.073 0.000 1.179 42 Y CB -0.588 37.888 38.460 0.026 0.000 0.998 42 Y HN 0.095 nan 8.280 nan 0.000 0.532 43 A N -0.556 122.422 122.820 0.263 0.000 1.968 43 A HA -0.152 4.052 4.320 -0.194 0.000 0.217 43 A C 2.141 179.821 177.584 0.161 0.000 1.169 43 A CA 1.459 53.614 52.037 0.195 0.000 0.638 43 A CB -0.671 18.436 19.000 0.179 0.000 0.812 43 A HN 0.447 nan 8.150 nan 0.000 0.446 44 M N -1.413 118.287 119.600 0.168 0.000 2.419 44 M HA -0.002 4.362 4.480 -0.194 0.000 0.264 44 M C 0.697 177.091 176.300 0.158 0.000 1.082 44 M CA 0.742 56.142 55.300 0.167 0.000 1.119 44 M CB -0.139 32.593 32.600 0.221 0.000 1.398 44 M HN 0.640 nan 8.290 nan 0.000 0.453 45 N N 0.788 119.585 118.700 0.161 0.000 2.758 45 N HA -0.208 4.416 4.740 -0.194 0.000 0.248 45 N C -0.617 174.966 175.510 0.123 0.000 1.076 45 N CA -0.302 52.829 53.050 0.134 0.000 0.696 45 N CB -0.876 37.672 38.487 0.102 0.000 0.979 45 N HN 0.223 nan 8.380 nan 0.000 0.550 46 F N 1.894 121.846 119.950 0.004 0.000 2.623 46 F HA -0.003 4.409 4.527 -0.190 0.000 0.383 46 F C 0.915 176.721 175.800 0.010 0.000 1.077 46 F CA 0.427 58.438 58.000 0.019 0.000 1.268 46 F CB 0.518 39.532 39.000 0.025 0.000 1.053 46 F HN 0.213 nan 8.300 nan 0.000 0.571 47 E N 8.597 128.396 120.200 -0.667 0.000 2.129 47 E HA 0.232 4.466 4.350 -0.194 0.000 0.283 47 E C -2.173 174.190 176.600 -0.395 0.000 1.080 47 E CA -2.074 54.074 56.400 -0.419 0.000 0.867 47 E CB 0.917 30.399 29.700 -0.363 0.000 1.056 47 E HN 0.297 nan 8.360 nan 0.000 0.404 48 P HA 0.086 nan 4.420 nan 0.000 0.259 48 P C -0.435 176.862 177.300 -0.005 0.000 1.233 48 P CA 0.023 63.164 63.100 0.068 0.000 0.827 48 P CB 0.484 32.261 31.700 0.128 0.000 1.154 49 R N 0.994 121.464 120.500 -0.049 0.000 2.401 49 R HA 0.435 4.659 4.340 -0.194 0.000 0.299 49 R C 0.364 176.593 176.300 -0.118 0.000 1.064 49 R CA -0.233 55.825 56.100 -0.069 0.000 1.000 49 R CB 0.393 30.664 30.300 -0.048 0.000 0.973 49 R HN -0.006 nan 8.270 nan 0.000 0.438 50 A N 3.258 125.937 122.820 -0.235 0.000 2.807 50 A HA 0.189 4.392 4.320 -0.194 0.000 0.307 50 A C 0.433 177.820 177.584 -0.329 0.000 1.532 50 A CA -0.279 51.412 52.037 -0.576 0.000 1.215 50 A CB -0.268 18.085 19.000 -1.078 0.000 1.127 50 A HN 0.791 nan 8.150 nan 0.000 0.543 51 T N -1.858 112.722 114.554 0.043 0.000 2.858 51 T HA 0.460 4.694 4.350 -0.194 0.000 0.285 51 T C 0.691 175.573 174.700 0.304 0.000 1.052 51 T CA 0.115 62.342 62.100 0.212 0.000 1.009 51 T CB 1.132 70.031 68.868 0.050 0.000 1.241 51 T HN 0.418 nan 8.240 nan 0.000 0.542 52 D N -0.020 120.333 120.400 -0.078 0.000 2.218 52 D HA -0.109 4.415 4.640 -0.194 0.000 0.204 52 D C 1.494 177.738 176.300 -0.095 0.000 0.976 52 D CA 0.738 54.526 54.000 -0.354 0.000 0.853 52 D CB -0.157 40.223 40.800 -0.701 0.000 0.939 52 D HN 0.364 nan 8.370 nan 0.000 0.481 53 K N 0.155 120.525 120.400 -0.049 0.000 2.519 53 K HA -0.081 4.122 4.320 -0.194 0.000 0.196 53 K C 0.625 177.232 176.600 0.012 0.000 1.041 53 K CA 0.633 56.904 56.287 -0.028 0.000 0.954 53 K CB -0.071 32.410 32.500 -0.032 0.000 0.774 53 K HN 0.339 nan 8.250 nan 0.000 0.480 54 D N 0.328 120.775 120.400 0.078 0.000 2.347 54 D HA 0.002 4.525 4.640 -0.194 0.000 0.215 54 D C -0.065 176.273 176.300 0.064 0.000 0.976 54 D CA 0.484 54.544 54.000 0.101 0.000 0.884 54 D CB 0.142 41.093 40.800 0.251 0.000 0.915 54 D HN 0.081 nan 8.370 nan 0.000 0.526 55 I N 0.615 121.214 120.570 0.048 0.000 2.362 55 I HA 0.121 4.174 4.170 -0.194 0.000 0.289 55 I C 0.370 176.489 176.117 0.003 0.000 0.994 55 I CA -0.771 60.545 61.300 0.027 0.000 1.158 55 I CB 1.600 39.624 38.000 0.041 0.000 1.315 55 I HN -0.256 nan 8.210 nan 0.000 0.451 56 T N 2.618 117.173 114.554 0.000 0.000 2.856 56 T HA 0.794 5.027 4.350 -0.194 0.000 0.292 56 T C 0.460 175.154 174.700 -0.010 0.000 0.980 56 T CA 0.093 62.189 62.100 -0.008 0.000 1.091 56 T CB 1.146 70.010 68.868 -0.007 0.000 0.936 56 T HN 1.291 nan 8.240 nan 0.000 0.503 57 G N 2.437 111.229 108.800 -0.014 0.000 2.526 57 G HA2 0.133 3.977 3.960 -0.194 0.000 0.250 57 G HA3 0.133 3.977 3.960 -0.194 0.000 0.250 57 G C -0.189 174.701 174.900 -0.016 0.000 1.289 57 G CA -0.437 44.654 45.100 -0.014 0.000 0.947 57 G HN 1.763 nan 8.290 nan 0.000 0.517 58 T N -0.357 114.189 114.554 -0.013 0.000 2.767 58 T HA 0.661 4.894 4.350 -0.194 0.000 0.288 58 T C 0.971 175.669 174.700 -0.003 0.000 0.963 58 T CA -0.507 61.585 62.100 -0.013 0.000 1.019 58 T CB 1.091 69.952 68.868 -0.011 0.000 0.923 58 T HN 0.865 nan 8.240 nan 0.000 0.468 59 L N 3.000 124.221 121.223 -0.002 0.000 2.517 59 L HA 0.059 4.283 4.340 -0.194 0.000 0.294 59 L C 1.666 178.557 176.870 0.035 0.000 1.264 59 L CA -0.201 54.657 54.840 0.028 0.000 0.839 59 L CB 0.130 42.211 42.059 0.037 0.000 1.098 59 L HN 0.991 nan 8.230 nan 0.000 0.525 60 S N 0.798 116.529 115.700 0.051 0.000 2.677 60 S HA 0.117 4.471 4.470 -0.194 0.000 0.246 60 S C 0.320 174.948 174.600 0.046 0.000 1.005 60 S CA -0.073 58.148 58.200 0.035 0.000 1.062 60 S CB -0.535 62.678 63.200 0.022 0.000 0.778 60 S HN 0.838 nan 8.310 nan 0.000 0.461 61 N N 0.619 119.354 118.700 0.059 0.000 3.997 61 N HA -0.010 4.613 4.740 -0.194 0.000 0.114 61 N C -2.516 173.051 175.510 0.093 0.000 0.835 61 N CA -0.065 53.023 53.050 0.064 0.000 3.059 61 N CB -0.527 37.996 38.487 0.061 0.000 1.323 61 N HN 0.159 nan 8.380 nan 0.000 0.806 62 P HA -0.107 nan 4.420 nan 0.000 0.228 62 P C 0.719 178.056 177.300 0.063 0.000 1.151 62 P CA 0.910 64.043 63.100 0.054 0.000 0.770 62 P CB 0.406 32.108 31.700 0.004 0.000 0.786 63 E N -0.193 120.043 120.200 0.059 0.000 2.077 63 E HA -0.038 4.196 4.350 -0.194 0.000 0.193 63 E C 0.339 176.983 176.600 0.074 0.000 0.989 63 E CA 0.929 57.361 56.400 0.052 0.000 0.800 63 E CB 0.072 29.796 29.700 0.040 0.000 0.746 63 E HN 0.131 nan 8.360 nan 0.000 0.452 64 V N 1.887 121.859 119.914 0.097 0.000 2.419 64 V HA 0.147 4.151 4.120 -0.194 0.000 0.287 64 V C -0.937 175.262 176.094 0.174 0.000 1.017 64 V CA -0.686 61.681 62.300 0.111 0.000 0.844 64 V CB 1.076 32.940 31.823 0.068 0.000 1.011 64 V HN 0.071 nan 8.190 nan 0.000 0.429 65 F N 5.426 125.395 119.950 0.033 0.000 2.438 65 F HA 0.515 4.925 4.527 -0.195 0.000 0.356 65 F C 0.328 176.165 175.800 0.061 0.000 1.099 65 F CA -0.282 57.746 58.000 0.046 0.000 1.185 65 F CB 0.708 39.740 39.000 0.054 0.000 1.115 65 F HN 0.516 nan 8.300 nan 0.000 0.526 66 N N 6.047 124.440 118.700 -0.513 0.000 2.540 66 N HA 0.018 4.641 4.740 -0.194 0.000 0.275 66 N C 0.333 175.456 175.510 -0.644 0.000 1.053 66 N CA -0.337 52.441 53.050 -0.453 0.000 0.876 66 N CB 0.464 38.849 38.487 -0.169 0.000 1.284 66 N HN 0.751 nan 8.380 nan 0.000 0.518 67 Y N 3.814 123.614 120.300 -0.833 0.000 2.081 67 Y HA -0.158 4.275 4.550 -0.194 0.000 0.280 67 Y C 2.038 177.826 175.900 -0.188 0.000 1.163 67 Y CA 2.785 60.571 58.100 -0.524 0.000 1.135 67 Y CB -0.419 37.875 38.460 -0.277 0.000 0.970 67 Y HN 0.638 nan 8.280 nan 0.000 0.498 68 G N -0.557 108.196 108.800 -0.078 0.000 2.545 68 G HA2 -0.299 3.544 3.960 -0.194 0.000 0.217 68 G HA3 -0.299 3.544 3.960 -0.194 0.000 0.217 68 G C 1.814 176.668 174.900 -0.078 0.000 1.218 68 G CA 1.941 47.011 45.100 -0.049 0.000 0.787 68 G HN 0.359 nan 8.290 nan 0.000 0.571 69 V N 1.130 121.014 119.914 -0.049 0.000 2.222 69 V HA -0.262 3.742 4.120 -0.194 0.000 0.252 69 V C 2.896 178.975 176.094 -0.024 0.000 1.060 69 V CA 2.510 64.807 62.300 -0.006 0.000 1.027 69 V CB -0.566 31.244 31.823 -0.021 0.000 0.644 69 V HN 0.421 nan 8.190 nan 0.000 0.448 70 E N 0.493 120.643 120.200 -0.083 0.000 2.114 70 E HA -0.258 3.976 4.350 -0.194 0.000 0.199 70 E C 2.298 178.867 176.600 -0.052 0.000 1.008 70 E CA 2.365 58.748 56.400 -0.029 0.000 0.810 70 E CB -0.780 28.969 29.700 0.081 0.000 0.739 70 E HN 0.881 nan 8.360 nan 0.000 0.456 71 T N -2.119 112.327 114.554 -0.180 0.000 2.904 71 T HA -0.134 4.100 4.350 -0.194 0.000 0.267 71 T C 1.903 176.629 174.700 0.044 0.000 1.059 71 T CA 1.378 63.389 62.100 -0.147 0.000 1.137 71 T CB -0.480 68.168 68.868 -0.366 0.000 0.879 71 T HN 0.370 nan 8.240 nan 0.000 0.467 72 H N 0.920 119.950 119.070 -0.066 0.000 2.353 72 H HA -0.068 4.372 4.556 -0.193 0.000 0.300 72 H C 2.267 177.631 175.328 0.058 0.000 1.090 72 H CA 1.204 57.253 56.048 0.001 0.000 1.327 72 H CB 0.200 29.945 29.762 -0.028 0.000 1.383 72 H HN 0.248 nan 8.280 nan 0.000 0.508 73 E N 0.630 120.862 120.200 0.054 0.000 2.028 73 E HA -0.102 4.131 4.350 -0.194 0.000 0.190 73 E C 2.463 179.069 176.600 0.010 0.000 0.984 73 E CA 0.849 57.227 56.400 -0.037 0.000 0.800 73 E CB -0.563 29.109 29.700 -0.047 0.000 0.758 73 E HN 0.564 nan 8.360 nan 0.000 0.448 74 A N 0.848 123.689 122.820 0.036 0.000 1.948 74 A HA -0.245 3.959 4.320 -0.194 0.000 0.220 74 A C 2.166 179.781 177.584 0.053 0.000 1.177 74 A CA 1.741 53.797 52.037 0.032 0.000 0.636 74 A CB -0.872 18.148 19.000 0.034 0.000 0.815 74 A HN 0.356 nan 8.150 nan 0.000 0.449 75 Y N 0.659 120.956 120.300 -0.006 0.000 2.200 75 Y HA -0.152 4.282 4.550 -0.193 0.000 0.290 75 Y C 2.211 178.119 175.900 0.014 0.000 1.137 75 Y CA 2.106 60.211 58.100 0.008 0.000 1.163 75 Y CB -0.262 38.224 38.460 0.044 0.000 0.988 75 Y HN 0.285 nan 8.280 nan 0.000 0.518 76 K N -0.545 119.799 120.400 -0.094 0.000 2.057 76 K HA -0.145 4.059 4.320 -0.194 0.000 0.207 76 K C 1.409 177.901 176.600 -0.181 0.000 1.049 76 K CA 1.332 57.510 56.287 -0.182 0.000 0.931 76 K CB -0.093 32.347 32.500 -0.100 0.000 0.714 76 K HN 0.312 nan 8.250 nan 0.000 0.440 77 Q N 0.756 120.485 119.800 -0.119 0.000 2.247 77 Q HA 0.099 4.322 4.340 -0.194 0.000 0.205 77 Q C -0.687 175.255 176.000 -0.097 0.000 0.896 77 Q CA -0.006 55.740 55.803 -0.096 0.000 0.950 77 Q CB 0.377 29.078 28.738 -0.062 0.000 1.054 77 Q HN 0.192 nan 8.270 nan 0.000 0.482 78 R N 0.799 121.212 120.500 -0.145 0.000 3.022 78 R HA -0.155 4.068 4.340 -0.194 0.000 0.248 78 R C -0.078 176.187 176.300 -0.058 0.000 0.874 78 R CA 0.842 56.868 56.100 -0.122 0.000 0.626 78 R CB -2.330 27.899 30.300 -0.118 0.000 1.255 78 R HN 0.366 nan 8.270 nan 0.000 0.496 79 S N -1.244 114.436 115.700 -0.032 0.000 3.031 79 S HA 0.265 4.619 4.470 -0.194 0.000 0.253 79 S C 0.425 175.027 174.600 0.004 0.000 0.996 79 S CA -0.762 57.430 58.200 -0.014 0.000 1.098 79 S CB 0.507 63.698 63.200 -0.014 0.000 1.042 79 S HN 0.259 nan 8.310 nan 0.000 0.593 80 L N 2.197 123.431 121.223 0.018 0.000 2.453 80 L HA 0.634 4.858 4.340 -0.194 0.000 0.261 80 L C 1.099 177.976 176.870 0.011 0.000 1.179 80 L CA -0.548 54.308 54.840 0.027 0.000 0.813 80 L CB 0.503 42.593 42.059 0.050 0.000 1.110 80 L HN 0.411 nan 8.230 nan 0.000 0.466 81 A N 0.941 123.766 122.820 0.009 0.000 2.507 81 A HA 0.065 4.269 4.320 -0.194 0.000 0.235 81 A C 1.326 178.909 177.584 -0.001 0.000 1.070 81 A CA 0.457 52.493 52.037 -0.001 0.000 0.768 81 A CB 0.210 19.203 19.000 -0.011 0.000 1.011 81 A HN 0.928 nan 8.150 nan 0.000 0.502 82 S N 0.602 116.302 115.700 0.000 0.000 2.399 82 S HA -0.200 4.154 4.470 -0.194 0.000 0.231 82 S C 1.227 175.840 174.600 0.022 0.000 1.022 82 S CA 1.581 59.786 58.200 0.009 0.000 0.983 82 S CB -0.511 62.697 63.200 0.012 0.000 0.803 82 S HN 0.840 nan 8.310 nan 0.000 0.480 83 D N 1.935 122.346 120.400 0.018 0.000 2.144 83 D HA -0.075 4.449 4.640 -0.194 0.000 0.200 83 D C 1.982 178.333 176.300 0.085 0.000 0.978 83 D CA 0.895 54.929 54.000 0.057 0.000 0.833 83 D CB -0.665 40.136 40.800 0.002 0.000 0.961 83 D HN 0.556 nan 8.370 nan 0.000 0.470 84 I N 0.768 121.351 120.570 0.021 0.000 2.353 84 I HA -0.193 3.861 4.170 -0.194 0.000 0.248 84 I C 2.317 178.394 176.117 -0.067 0.000 1.119 84 I CA 1.124 62.414 61.300 -0.016 0.000 1.417 84 I CB -0.349 37.630 38.000 -0.035 0.000 1.078 84 I HN -0.004 nan 8.210 nan 0.000 0.421 85 T N 0.331 114.865 114.554 -0.032 0.000 2.708 85 T HA -0.180 4.054 4.350 -0.194 0.000 0.266 85 T C 1.519 176.204 174.700 -0.025 0.000 1.037 85 T CA 1.606 63.683 62.100 -0.038 0.000 1.146 85 T CB -0.300 68.564 68.868 -0.006 0.000 0.865 85 T HN 0.338 nan 8.240 nan 0.000 0.435 86 D N 1.010 121.424 120.400 0.024 0.000 2.123 86 D HA -0.103 4.421 4.640 -0.194 0.000 0.196 86 D C 2.277 178.622 176.300 0.074 0.000 0.992 86 D CA 0.945 54.979 54.000 0.057 0.000 0.833 86 D CB -0.178 40.675 40.800 0.089 0.000 0.954 86 D HN 0.365 nan 8.370 nan 0.000 0.455 87 E N 1.137 121.389 120.200 0.087 0.000 2.051 87 E HA -0.148 4.085 4.350 -0.194 0.000 0.192 87 E C 2.222 178.835 176.600 0.022 0.000 0.991 87 E CA 0.672 57.151 56.400 0.132 0.000 0.799 87 E CB -0.425 29.342 29.700 0.113 0.000 0.748 87 E HN 0.496 nan 8.360 nan 0.000 0.449 88 Q N 0.576 120.255 119.800 -0.201 0.000 2.096 88 Q HA -0.196 4.028 4.340 -0.194 0.000 0.204 88 Q C 2.240 178.168 176.000 -0.120 0.000 0.982 88 Q CA 1.725 57.237 55.803 -0.484 0.000 0.850 88 Q CB -0.263 27.914 28.738 -0.936 0.000 0.901 88 Q HN 0.141 nan 8.270 nan 0.000 0.422 89 K N 1.302 121.684 120.400 -0.030 0.000 2.097 89 K HA -0.166 4.038 4.320 -0.194 0.000 0.206 89 K C 1.789 178.462 176.600 0.120 0.000 1.049 89 K CA 1.303 57.630 56.287 0.067 0.000 0.933 89 K CB 0.133 32.665 32.500 0.052 0.000 0.717 89 K HN 0.018 nan 8.250 nan 0.000 0.442 90 K N 0.079 120.557 120.400 0.130 0.000 2.057 90 K HA -0.084 4.120 4.320 -0.194 0.000 0.206 90 K C 2.001 178.732 176.600 0.218 0.000 1.050 90 K CA 1.434 57.818 56.287 0.162 0.000 0.935 90 K CB -0.007 32.599 32.500 0.178 0.000 0.715 90 K HN -0.022 nan 8.250 nan 0.000 0.439 91 V N 1.418 121.510 119.914 0.297 0.000 2.270 91 V HA -0.233 3.771 4.120 -0.194 0.000 0.245 91 V C 2.398 178.699 176.094 0.345 0.000 1.043 91 V CA 1.692 64.234 62.300 0.403 0.000 1.014 91 V CB -0.544 31.631 31.823 0.587 0.000 0.645 91 V HN 0.318 nan 8.190 nan 0.000 0.447 92 R N 0.297 121.021 120.500 0.373 0.000 2.133 92 R HA -0.250 3.974 4.340 -0.194 0.000 0.247 92 R C 2.129 178.534 176.300 0.174 0.000 1.151 92 R CA 2.288 58.556 56.100 0.281 0.000 0.971 92 R CB -0.182 30.306 30.300 0.313 0.000 0.866 92 R HN 0.670 nan 8.270 nan 0.000 0.447 93 E N -0.295 120.002 120.200 0.162 0.000 2.299 93 E HA 0.068 4.301 4.350 -0.194 0.000 0.193 93 E C 0.257 176.931 176.600 0.123 0.000 0.998 93 E CA 0.238 56.709 56.400 0.120 0.000 0.851 93 E CB 0.239 30.000 29.700 0.101 0.000 0.795 93 E HN 0.360 nan 8.360 nan 0.000 0.492 94 A N 1.447 124.361 122.820 0.158 0.000 2.371 94 A HA 0.054 4.258 4.320 -0.194 0.000 0.257 94 A C 0.281 177.977 177.584 0.186 0.000 1.089 94 A CA -0.271 51.867 52.037 0.168 0.000 0.794 94 A CB 0.415 19.524 19.000 0.183 0.000 1.029 94 A HN -0.032 nan 8.150 nan 0.000 0.488 95 D N -0.345 120.182 120.400 0.212 0.000 2.380 95 D HA 0.163 4.686 4.640 -0.194 0.000 0.212 95 D C -0.199 176.281 176.300 0.300 0.000 1.021 95 D CA 0.674 54.821 54.000 0.246 0.000 0.884 95 D CB 0.411 41.366 40.800 0.258 0.000 1.001 95 D HN 0.339 nan 8.370 nan 0.000 0.506 96 L N 0.686 122.068 121.223 0.266 0.000 2.431 96 L HA 0.453 4.676 4.340 -0.194 0.000 0.266 96 L C -1.642 175.259 176.870 0.052 0.000 0.978 96 L CA -0.776 54.142 54.840 0.130 0.000 0.822 96 L CB 2.464 44.495 42.059 -0.047 0.000 1.310 96 L HN -0.336 nan 8.230 nan 0.000 0.409 97 V N 6.059 125.949 119.914 -0.042 0.000 2.487 97 V HA 0.553 4.557 4.120 -0.194 0.000 0.298 97 V C -0.156 175.704 176.094 -0.391 0.000 1.028 97 V CA -0.375 61.788 62.300 -0.229 0.000 0.860 97 V CB 1.657 33.319 31.823 -0.268 0.000 0.991 97 V HN 0.655 nan 8.190 nan 0.000 0.427 98 I N 4.521 124.830 120.570 -0.435 0.000 2.441 98 I HA 0.503 4.557 4.170 -0.194 0.000 0.295 98 I C -1.137 174.666 176.117 -0.523 0.000 0.994 98 I CA -0.377 60.736 61.300 -0.313 0.000 1.144 98 I CB 1.906 39.871 38.000 -0.058 0.000 1.314 98 I HN 0.426 nan 8.210 nan 0.000 0.445 99 F N 4.200 124.135 119.950 -0.026 0.000 2.388 99 F HA 0.378 4.786 4.527 -0.199 0.000 0.358 99 F C 0.203 176.086 175.800 0.138 0.000 1.122 99 F CA -0.657 57.352 58.000 0.014 0.000 1.056 99 F CB 1.370 40.375 39.000 0.008 0.000 1.155 99 F HN 0.338 nan 8.300 nan 0.000 0.461 100 Q N 5.933 125.883 119.800 0.250 0.000 2.368 100 Q HA 0.616 4.840 4.340 -0.194 0.000 0.263 100 Q C -1.499 174.639 176.000 0.230 0.000 1.009 100 Q CA -0.499 55.385 55.803 0.134 0.000 0.818 100 Q CB 0.728 29.561 28.738 0.159 0.000 1.239 100 Q HN 0.515 nan 8.270 nan 0.000 0.464 101 F N 1.796 121.710 119.950 -0.059 0.000 2.719 101 F HA 0.828 5.241 4.527 -0.189 0.000 0.309 101 F C -2.990 172.751 175.800 -0.099 0.000 1.138 101 F CA -2.232 55.706 58.000 -0.103 0.000 0.943 101 F CB 1.236 40.145 39.000 -0.152 0.000 1.304 101 F HN 0.277 nan 8.300 nan 0.000 0.445 102 P HA 0.291 nan 4.420 nan 0.000 0.286 102 P C -1.113 176.208 177.300 0.035 0.000 1.261 102 P CA -0.300 62.767 63.100 -0.055 0.000 0.821 102 P CB 2.368 34.121 31.700 0.088 0.000 1.013 103 L N 3.899 125.121 121.223 -0.001 0.000 2.410 103 L HA 0.203 4.427 4.340 -0.194 0.000 0.273 103 L C -0.857 176.189 176.870 0.294 0.000 1.144 103 L CA 0.199 55.093 54.840 0.090 0.000 0.863 103 L CB -0.794 41.166 42.059 -0.165 0.000 1.140 103 L HN 0.226 nan 8.230 nan 0.000 0.463 104 Y N 4.879 125.205 120.300 0.043 0.000 2.338 104 Y HA 0.255 4.687 4.550 -0.196 0.000 0.328 104 Y C -0.740 175.223 175.900 0.106 0.000 0.965 104 Y CA -1.512 56.565 58.100 -0.039 0.000 1.208 104 Y CB 0.583 39.073 38.460 0.051 0.000 1.132 104 Y HN 0.679 nan 8.280 nan 0.000 0.469 105 W N 5.024 126.458 121.300 0.223 0.000 6.111 105 W HA -0.275 4.274 4.660 -0.185 0.000 0.409 105 W C 0.035 176.735 176.519 0.301 0.000 1.586 105 W CA 0.079 57.523 57.345 0.165 0.000 1.027 105 W CB -1.737 27.771 29.460 0.079 0.000 2.784 105 W HN 0.588 nan 8.180 nan 0.000 1.485 106 F N -1.481 118.537 119.950 0.113 0.000 3.069 106 F HA -0.364 4.047 4.527 -0.194 0.000 0.285 106 F C 1.156 176.988 175.800 0.053 0.000 0.827 106 F CA 1.416 59.394 58.000 -0.037 0.000 1.108 106 F CB -1.966 37.144 39.000 0.183 0.000 1.252 106 F HN 0.179 nan 8.300 nan 0.000 0.483 107 S N -1.785 114.078 115.700 0.271 0.000 3.287 107 S HA 0.836 5.190 4.470 -0.194 0.000 0.324 107 S C -0.568 174.119 174.600 0.144 0.000 1.205 107 S CA -0.025 58.307 58.200 0.219 0.000 1.020 107 S CB 1.025 64.356 63.200 0.218 0.000 1.398 107 S HN 0.586 nan 8.310 nan 0.000 0.679 108 V N 0.779 120.656 119.914 -0.062 0.000 2.713 108 V HA 0.741 4.744 4.120 -0.194 0.000 0.307 108 V C -2.823 173.182 176.094 -0.148 0.000 1.052 108 V CA -2.295 59.803 62.300 -0.338 0.000 0.967 108 V CB 0.289 31.699 31.823 -0.688 0.000 1.019 108 V HN 0.664 nan 8.190 nan 0.000 0.459 109 P HA 0.197 nan 4.420 nan 0.000 0.267 109 P C 0.832 178.110 177.300 -0.036 0.000 1.200 109 P CA 0.598 63.565 63.100 -0.221 0.000 0.772 109 P CB 0.725 32.135 31.700 -0.484 0.000 0.855 110 A N 3.411 126.298 122.820 0.111 0.000 1.927 110 A HA -0.248 3.956 4.320 -0.194 0.000 0.220 110 A C 2.052 179.656 177.584 0.034 0.000 1.185 110 A CA 1.830 53.917 52.037 0.083 0.000 0.639 110 A CB -1.644 17.429 19.000 0.123 0.000 0.820 110 A HN 0.679 nan 8.150 nan 0.000 0.451 111 I N -1.177 119.387 120.570 -0.009 0.000 2.264 111 I HA -0.219 3.835 4.170 -0.194 0.000 0.248 111 I C 2.172 178.263 176.117 -0.044 0.000 1.111 111 I CA 1.527 62.801 61.300 -0.044 0.000 1.382 111 I CB 0.017 37.827 38.000 -0.318 0.000 1.060 111 I HN 0.404 nan 8.210 nan 0.000 0.418 112 L N 0.709 121.841 121.223 -0.151 0.000 2.270 112 L HA -0.086 4.138 4.340 -0.194 0.000 0.210 112 L C 2.147 178.974 176.870 -0.072 0.000 1.104 112 L CA 1.629 56.356 54.840 -0.188 0.000 0.804 112 L CB -0.774 41.077 42.059 -0.347 0.000 0.937 112 L HN 0.036 nan 8.230 nan 0.000 0.450 113 K N -0.032 120.333 120.400 -0.059 0.000 2.148 113 K HA 0.033 4.236 4.320 -0.194 0.000 0.204 113 K C 1.969 178.617 176.600 0.080 0.000 1.050 113 K CA 1.421 57.698 56.287 -0.017 0.000 0.942 113 K CB -0.844 31.647 32.500 -0.015 0.000 0.724 113 K HN 0.347 nan 8.250 nan 0.000 0.446 114 G N -0.355 108.531 108.800 0.143 0.000 2.402 114 G HA2 -0.264 3.580 3.960 -0.194 0.000 0.216 114 G HA3 -0.264 3.580 3.960 -0.194 0.000 0.216 114 G C 1.464 176.599 174.900 0.390 0.000 1.162 114 G CA 0.647 45.884 45.100 0.228 0.000 0.777 114 G HN 0.515 nan 8.290 nan 0.000 0.539 115 W N 1.351 122.777 121.300 0.209 0.000 2.302 115 W HA -0.215 4.338 4.660 -0.179 0.000 0.320 115 W C 2.729 179.309 176.519 0.102 0.000 1.241 115 W CA 2.397 59.770 57.345 0.045 0.000 1.264 115 W CB -0.119 29.105 29.460 -0.393 0.000 1.154 115 W HN 0.197 nan 8.180 nan 0.000 0.483 116 M N -0.108 119.722 119.600 0.383 0.000 2.132 116 M HA -0.199 4.164 4.480 -0.194 0.000 0.263 116 M C 1.613 177.959 176.300 0.078 0.000 1.065 116 M CA 1.947 57.374 55.300 0.212 0.000 1.122 116 M CB -0.827 31.869 32.600 0.160 0.000 1.365 116 M HN -0.150 nan 8.290 nan 0.000 0.411 117 D N 0.406 120.859 120.400 0.089 0.000 2.149 117 D HA -0.119 4.405 4.640 -0.194 0.000 0.198 117 D C 2.007 178.384 176.300 0.129 0.000 0.990 117 D CA 1.268 55.312 54.000 0.074 0.000 0.839 117 D CB -0.118 40.699 40.800 0.028 0.000 0.948 117 D HN 0.401 nan 8.370 nan 0.000 0.460 118 R N -0.516 120.053 120.500 0.116 0.000 2.225 118 R HA 0.160 4.384 4.340 -0.194 0.000 0.194 118 R C 2.069 178.363 176.300 -0.010 0.000 0.957 118 R CA 0.092 56.274 56.100 0.135 0.000 1.042 118 R CB 0.430 30.819 30.300 0.148 0.000 1.004 118 R HN 0.033 nan 8.270 nan 0.000 0.509 119 V N 1.400 121.193 119.914 -0.203 0.000 2.599 119 V HA 0.020 4.024 4.120 -0.194 0.000 0.245 119 V C 1.085 177.064 176.094 -0.192 0.000 1.046 119 V CA 0.934 62.987 62.300 -0.412 0.000 1.065 119 V CB -0.057 31.102 31.823 -1.107 0.000 0.703 119 V HN 0.182 nan 8.190 nan 0.000 0.464 120 L N 2.465 123.668 121.223 -0.033 0.000 2.512 120 L HA 0.283 4.506 4.340 -0.194 0.000 0.247 120 L C 0.251 177.289 176.870 0.280 0.000 1.204 120 L CA -0.449 54.527 54.840 0.226 0.000 1.153 120 L CB -0.355 41.844 42.059 0.233 0.000 1.415 120 L HN 0.421 nan 8.230 nan 0.000 0.406 121 C N -0.632 118.748 119.300 0.133 0.000 2.335 121 C HA 0.423 4.767 4.460 -0.194 0.000 0.363 121 C C 0.544 175.340 174.990 -0.325 0.000 1.198 121 C CA -1.013 58.015 59.018 0.017 0.000 2.279 121 C CB 1.164 28.837 27.740 -0.111 0.000 2.334 121 C HN 0.755 nan 8.230 nan 0.000 0.559 122 Q N 0.635 120.119 119.800 -0.527 0.000 2.286 122 Q HA 0.399 4.623 4.340 -0.194 0.000 0.290 122 Q C 1.343 176.806 176.000 -0.896 0.000 1.049 122 Q CA 1.675 56.772 55.803 -1.177 0.000 0.923 122 Q CB 0.242 28.448 28.738 -0.886 0.000 1.183 122 Q HN 1.618 nan 8.270 nan 0.000 0.383 123 G N 3.182 111.498 108.800 -0.807 0.000 2.279 123 G HA2 -0.328 3.515 3.960 -0.194 0.000 0.223 123 G HA3 -0.328 3.515 3.960 -0.194 0.000 0.223 123 G C 0.161 174.912 174.900 -0.248 0.000 1.015 123 G CA 0.298 45.245 45.100 -0.256 0.000 0.621 123 G HN 0.670 nan 8.290 nan 0.000 0.506 124 F N 1.590 121.100 119.950 -0.734 0.000 2.479 124 F HA 0.673 5.083 4.527 -0.195 0.000 0.280 124 F C 2.305 177.941 175.800 -0.273 0.000 0.982 124 F CA 1.870 59.528 58.000 -0.570 0.000 1.276 124 F CB -0.187 38.347 39.000 -0.778 0.000 1.137 124 F HN 0.321 nan 8.300 nan 0.000 0.660 125 A N -0.607 121.914 122.820 -0.499 0.000 2.220 125 A HA 0.408 4.612 4.320 -0.194 0.000 0.211 125 A C -0.425 177.143 177.584 -0.026 0.000 1.176 125 A CA 0.585 52.424 52.037 -0.329 0.000 0.834 125 A CB -0.691 18.362 19.000 0.088 0.000 0.868 125 A HN 0.537 nan 8.150 nan 0.000 0.488 126 F N -4.080 115.751 119.950 -0.197 0.000 2.900 126 F HA 0.702 5.113 4.527 -0.194 0.000 0.321 126 F C -1.833 173.903 175.800 -0.107 0.000 1.160 126 F CA -1.573 56.339 58.000 -0.147 0.000 0.890 126 F CB 0.294 39.251 39.000 -0.072 0.000 1.334 126 F HN -0.147 nan 8.300 nan 0.000 0.459 127 D N 0.216 120.556 120.400 -0.101 0.000 2.610 127 D HA 0.555 5.079 4.640 -0.194 0.000 0.271 127 D C -1.533 174.878 176.300 0.184 0.000 1.174 127 D CA -0.276 53.635 54.000 -0.148 0.000 0.949 127 D CB 2.949 43.673 40.800 -0.126 0.000 1.430 127 D HN 0.537 nan 8.370 nan 0.000 0.467 128 I N 3.335 123.990 120.570 0.142 0.000 2.428 128 I HA 0.268 4.321 4.170 -0.194 0.000 0.279 128 I C -1.698 174.492 176.117 0.121 0.000 1.040 128 I CA -1.437 60.006 61.300 0.238 0.000 1.171 128 I CB 0.305 38.463 38.000 0.264 0.000 1.312 128 I HN 0.185 nan 8.210 nan 0.000 0.470 129 P HA 0.676 nan 4.420 nan 0.000 0.282 129 P C -0.047 177.141 177.300 -0.188 0.000 1.287 129 P CA -0.405 62.649 63.100 -0.077 0.000 0.792 129 P CB 1.812 33.399 31.700 -0.188 0.000 1.163 130 G N 0.120 108.619 108.800 -0.501 0.000 2.327 130 G HA2 0.329 4.172 3.960 -0.194 0.000 0.234 130 G HA3 0.329 4.172 3.960 -0.194 0.000 0.234 130 G C -0.846 173.888 174.900 -0.277 0.000 1.884 130 G CA -0.606 44.293 45.100 -0.336 0.000 1.132 130 G HN 0.583 nan 8.290 nan 0.000 0.633 131 F N -0.975 118.817 119.950 -0.264 0.000 2.745 131 F HA 0.860 5.271 4.527 -0.194 0.000 0.316 131 F C 0.758 176.289 175.800 -0.448 0.000 1.155 131 F CA -1.877 55.742 58.000 -0.635 0.000 0.937 131 F CB 0.247 38.388 39.000 -1.432 0.000 1.361 131 F HN 0.379 nan 8.300 nan 0.000 0.472 132 Y N -0.590 119.549 120.300 -0.267 0.000 2.819 132 Y HA -0.373 4.060 4.550 -0.194 0.000 0.471 132 Y C 1.844 177.752 175.900 0.012 0.000 1.144 132 Y CA 1.789 59.801 58.100 -0.148 0.000 2.720 132 Y CB -1.706 36.663 38.460 -0.151 0.000 1.169 132 Y HN 0.717 nan 8.280 nan 0.000 0.619 133 D N -0.038 120.510 120.400 0.247 0.000 2.269 133 D HA 0.015 4.539 4.640 -0.194 0.000 0.208 133 D C 1.547 177.858 176.300 0.019 0.000 0.963 133 D CA 1.508 55.591 54.000 0.138 0.000 0.864 133 D CB -0.449 40.426 40.800 0.124 0.000 0.936 133 D HN 0.380 nan 8.370 nan 0.000 0.505 134 S N -0.232 115.439 115.700 -0.048 0.000 2.561 134 S HA 0.370 4.724 4.470 -0.194 0.000 0.245 134 S C 0.860 175.372 174.600 -0.147 0.000 1.001 134 S CA -0.716 57.414 58.200 -0.116 0.000 1.002 134 S CB 0.403 63.496 63.200 -0.178 0.000 0.805 134 S HN 0.080 nan 8.310 nan 0.000 0.458 135 G N 0.897 109.622 108.800 -0.125 0.000 2.467 135 G HA2 0.456 4.300 3.960 -0.194 0.000 0.257 135 G HA3 0.456 4.300 3.960 -0.194 0.000 0.257 135 G C 0.630 175.438 174.900 -0.153 0.000 1.227 135 G CA -0.828 44.186 45.100 -0.144 0.000 0.835 135 G HN 0.449 nan 8.290 nan 0.000 0.556 136 L N 1.011 122.131 121.223 -0.171 0.000 2.633 136 L HA 0.054 4.277 4.340 -0.194 0.000 0.235 136 L C 1.643 178.337 176.870 -0.293 0.000 1.163 136 L CA 0.507 55.214 54.840 -0.222 0.000 0.859 136 L CB -0.281 41.621 42.059 -0.262 0.000 0.973 136 L HN 0.440 nan 8.230 nan 0.000 0.451 137 L N -0.221 120.799 121.223 -0.339 0.000 2.808 137 L HA 0.119 4.342 4.340 -0.194 0.000 0.246 137 L C 0.813 177.443 176.870 -0.399 0.000 1.153 137 L CA -0.281 54.279 54.840 -0.466 0.000 0.956 137 L CB 0.049 41.648 42.059 -0.767 0.000 1.270 137 L HN 0.361 nan 8.230 nan 0.000 0.528 138 Q N 0.681 120.337 119.800 -0.240 0.000 2.368 138 Q HA 0.107 4.331 4.340 -0.194 0.000 0.331 138 Q C 0.925 176.858 176.000 -0.111 0.000 1.086 138 Q CA 0.965 56.684 55.803 -0.139 0.000 1.031 138 Q CB 0.131 28.819 28.738 -0.083 0.000 1.125 138 Q HN 0.305 nan 8.270 nan 0.000 0.389 139 G N 1.913 110.678 108.800 -0.058 0.000 2.179 139 G HA2 -0.215 3.629 3.960 -0.194 0.000 0.220 139 G HA3 -0.215 3.629 3.960 -0.194 0.000 0.220 139 G C -0.186 174.731 174.900 0.028 0.000 0.990 139 G CA 0.093 45.184 45.100 -0.014 0.000 0.646 139 G HN 0.564 nan 8.290 nan 0.000 0.517 140 K N -0.300 120.117 120.400 0.028 0.000 2.211 140 K HA 0.833 5.036 4.320 -0.194 0.000 0.237 140 K C -0.082 176.716 176.600 0.329 0.000 1.002 140 K CA -0.851 55.540 56.287 0.174 0.000 0.885 140 K CB 1.503 34.105 32.500 0.169 0.000 1.136 140 K HN 0.097 nan 8.250 nan 0.000 0.448 141 L N 1.098 122.524 121.223 0.338 0.000 2.346 141 L HA 0.652 4.876 4.340 -0.194 0.000 0.276 141 L C -0.540 176.404 176.870 0.123 0.000 1.006 141 L CA -0.982 53.988 54.840 0.217 0.000 0.817 141 L CB 1.831 43.934 42.059 0.075 0.000 1.272 141 L HN 0.704 nan 8.230 nan 0.000 0.421 142 A N 3.865 126.685 122.820 -0.000 0.000 2.380 142 A HA 0.905 5.109 4.320 -0.194 0.000 0.315 142 A C -1.282 176.268 177.584 -0.057 0.000 1.101 142 A CA -0.527 51.413 52.037 -0.162 0.000 0.771 142 A CB 2.153 20.906 19.000 -0.412 0.000 1.287 142 A HN 0.701 nan 8.150 nan 0.000 0.436 143 L N 1.635 122.854 121.223 -0.007 0.000 2.482 143 L HA 0.563 4.787 4.340 -0.194 0.000 0.263 143 L C -1.793 175.158 176.870 0.136 0.000 0.957 143 L CA -0.680 54.188 54.840 0.046 0.000 0.836 143 L CB 1.853 43.938 42.059 0.044 0.000 1.324 143 L HN 0.715 nan 8.230 nan 0.000 0.406 144 L N 3.202 124.497 121.223 0.120 0.000 2.287 144 L HA 0.413 4.637 4.340 -0.194 0.000 0.287 144 L C -0.051 176.786 176.870 -0.055 0.000 1.022 144 L CA -0.220 54.717 54.840 0.160 0.000 0.814 144 L CB 1.772 43.954 42.059 0.205 0.000 1.217 144 L HN 0.507 nan 8.230 nan 0.000 0.420 145 S N 3.354 118.948 115.700 -0.177 0.000 2.474 145 S HA 0.588 4.942 4.470 -0.194 0.000 0.320 145 S C -0.507 173.722 174.600 -0.618 0.000 1.067 145 S CA -0.545 57.352 58.200 -0.504 0.000 1.127 145 S CB 0.456 63.227 63.200 -0.715 0.000 0.971 145 S HN 0.295 nan 8.310 nan 0.000 0.472 146 V N 4.543 124.083 119.914 -0.623 0.000 2.513 146 V HA 0.673 4.677 4.120 -0.194 0.000 0.299 146 V C 0.460 176.240 176.094 -0.525 0.000 1.035 146 V CA -0.895 60.958 62.300 -0.745 0.000 0.889 146 V CB 1.748 33.192 31.823 -0.632 0.000 0.988 146 V HN 0.871 nan 8.190 nan 0.000 0.440 147 T N 0.183 114.480 114.554 -0.428 0.000 2.888 147 T HA 0.829 5.063 4.350 -0.194 0.000 0.284 147 T C -0.186 174.374 174.700 -0.234 0.000 1.017 147 T CA -0.372 61.574 62.100 -0.256 0.000 1.022 147 T CB 1.891 70.724 68.868 -0.059 0.000 1.013 147 T HN 0.953 nan 8.240 nan 0.000 0.465 148 T N -1.411 113.029 114.554 -0.190 0.000 2.907 148 T HA 0.701 4.934 4.350 -0.194 0.000 0.290 148 T C 1.167 175.875 174.700 0.013 0.000 1.066 148 T CA -0.343 61.706 62.100 -0.086 0.000 1.012 148 T CB 1.459 70.284 68.868 -0.071 0.000 1.184 148 T HN 0.772 nan 8.240 nan 0.000 0.522 149 G N -0.178 108.661 108.800 0.065 0.000 2.510 149 G HA2 0.434 4.278 3.960 -0.194 0.000 0.212 149 G HA3 0.434 4.278 3.960 -0.194 0.000 0.212 149 G C 0.811 175.782 174.900 0.119 0.000 1.151 149 G CA 0.056 45.186 45.100 0.050 0.000 0.817 149 G HN 1.097 nan 8.290 nan 0.000 0.534 150 G N 0.489 109.439 108.800 0.250 0.000 2.544 150 G HA2 0.408 4.251 3.960 -0.194 0.000 0.242 150 G HA3 0.408 4.251 3.960 -0.194 0.000 0.242 150 G C 0.458 175.580 174.900 0.369 0.000 1.247 150 G CA 0.555 45.827 45.100 0.286 0.000 0.840 150 G HN 0.471 nan 8.290 nan 0.000 0.578 151 T N -1.383 113.279 114.554 0.180 0.000 2.874 151 T HA 0.528 4.762 4.350 -0.194 0.000 0.281 151 T C 1.758 176.427 174.700 -0.052 0.000 0.994 151 T CA 0.225 62.383 62.100 0.097 0.000 1.015 151 T CB 1.511 70.378 68.868 -0.002 0.000 1.028 151 T HN 0.889 nan 8.240 nan 0.000 0.523 152 A N 0.684 123.263 122.820 -0.402 0.000 1.884 152 A HA -0.183 4.020 4.320 -0.194 0.000 0.219 152 A C 2.239 179.589 177.584 -0.391 0.000 1.197 152 A CA 2.371 53.894 52.037 -0.857 0.000 0.637 152 A CB -1.424 17.165 19.000 -0.684 0.000 0.827 152 A HN 1.034 nan 8.150 nan 0.000 0.450 153 E N -0.219 119.849 120.200 -0.220 0.000 2.160 153 E HA -0.175 4.059 4.350 -0.194 0.000 0.195 153 E C 1.909 178.442 176.600 -0.111 0.000 0.991 153 E CA 1.734 58.052 56.400 -0.137 0.000 0.810 153 E CB -0.402 29.240 29.700 -0.097 0.000 0.742 153 E HN 0.658 nan 8.360 nan 0.000 0.466 154 M N -0.784 118.740 119.600 -0.128 0.000 2.279 154 M HA -0.133 4.231 4.480 -0.194 0.000 0.264 154 M C 0.437 176.583 176.300 -0.256 0.000 1.062 154 M CA 0.988 56.176 55.300 -0.186 0.000 1.099 154 M CB -0.009 32.441 32.600 -0.249 0.000 1.394 154 M HN 0.086 nan 8.290 nan 0.000 0.426 155 Y N 1.011 121.289 120.300 -0.037 0.000 2.933 155 Y HA 0.174 4.609 4.550 -0.192 0.000 0.380 155 Y C 0.868 176.727 175.900 -0.068 0.000 1.056 155 Y CA -0.467 57.639 58.100 0.009 0.000 1.704 155 Y CB -0.430 38.102 38.460 0.119 0.000 1.558 155 Y HN 0.073 nan 8.280 nan 0.000 0.501 156 T N -4.930 109.638 114.554 0.025 0.000 2.887 156 T HA 0.345 4.578 4.350 -0.194 0.000 0.292 156 T C 0.927 175.631 174.700 0.005 0.000 1.087 156 T CA -1.052 61.034 62.100 -0.023 0.000 1.009 156 T CB 1.784 70.621 68.868 -0.051 0.000 1.203 156 T HN 0.096 nan 8.240 nan 0.000 0.518 157 K N 0.141 120.535 120.400 -0.010 0.000 2.281 157 K HA -0.070 4.134 4.320 -0.194 0.000 0.203 157 K C 1.881 178.509 176.600 0.047 0.000 1.046 157 K CA 1.904 58.218 56.287 0.045 0.000 0.938 157 K CB -0.318 32.197 32.500 0.024 0.000 0.737 157 K HN 0.826 nan 8.250 nan 0.000 0.458 158 T N -2.854 111.709 114.554 0.015 0.000 3.022 158 T HA 0.140 4.374 4.350 -0.194 0.000 0.250 158 T C 1.045 175.747 174.700 0.004 0.000 1.060 158 T CA -0.158 61.948 62.100 0.009 0.000 1.013 158 T CB 0.417 69.281 68.868 -0.007 0.000 0.982 158 T HN 0.109 nan 8.240 nan 0.000 0.508 159 G N 1.484 110.283 108.800 -0.002 0.000 2.616 159 G HA2 0.392 4.236 3.960 -0.194 0.000 0.268 159 G HA3 0.392 4.236 3.960 -0.194 0.000 0.268 159 G C 1.187 176.089 174.900 0.002 0.000 1.213 159 G CA -0.084 45.003 45.100 -0.021 0.000 0.926 159 G HN 0.368 nan 8.290 nan 0.000 0.523 160 V N -1.632 118.272 119.914 -0.017 0.000 2.809 160 V HA -0.063 3.941 4.120 -0.194 0.000 0.256 160 V C 1.605 177.738 176.094 0.065 0.000 1.080 160 V CA 1.518 63.827 62.300 0.014 0.000 1.102 160 V CB -0.457 31.366 31.823 -0.001 0.000 0.705 160 V HN 0.503 nan 8.190 nan 0.000 0.475 161 N N 1.176 119.895 118.700 0.032 0.000 2.299 161 N HA 0.303 4.927 4.740 -0.194 0.000 0.187 161 N C 1.120 176.831 175.510 0.336 0.000 1.099 161 N CA 1.019 54.188 53.050 0.198 0.000 0.867 161 N CB 0.700 39.098 38.487 -0.147 0.000 0.974 161 N HN 0.802 nan 8.380 nan 0.000 0.477 162 G N 1.631 110.575 108.800 0.240 0.000 2.787 162 G HA2 -0.254 3.590 3.960 -0.194 0.000 0.685 162 G HA3 -0.254 3.590 3.960 -0.194 0.000 0.685 162 G C -0.749 174.300 174.900 0.249 0.000 1.437 162 G CA -0.374 44.939 45.100 0.354 0.000 0.872 162 G HN 0.353 nan 8.290 nan 0.000 0.566 163 D N -0.003 120.360 120.400 -0.061 0.000 2.493 163 D HA 0.330 4.853 4.640 -0.194 0.000 0.240 163 D C 2.009 178.094 176.300 -0.359 0.000 1.142 163 D CA 1.008 54.799 54.000 -0.348 0.000 0.872 163 D CB 0.680 41.059 40.800 -0.702 0.000 1.173 163 D HN 1.101 nan 8.370 nan 0.000 0.467 164 S N 4.085 119.647 115.700 -0.231 0.000 2.420 164 S HA -0.266 4.088 4.470 -0.194 0.000 0.237 164 S C 1.780 175.795 174.600 -0.975 0.000 1.023 164 S CA 0.811 58.624 58.200 -0.644 0.000 0.991 164 S CB -0.261 62.689 63.200 -0.416 0.000 0.792 164 S HN 0.616 nan 8.310 nan 0.000 0.488 165 R N -0.336 119.788 120.500 -0.627 0.000 2.193 165 R HA -0.048 4.175 4.340 -0.194 0.000 0.229 165 R C 1.813 178.049 176.300 -0.106 0.000 1.110 165 R CA 1.420 57.248 56.100 -0.453 0.000 0.988 165 R CB -0.450 29.450 30.300 -0.667 0.000 0.871 165 R HN 0.498 nan 8.270 nan 0.000 0.458 166 Y N 0.078 120.352 120.300 -0.044 0.000 2.181 166 Y HA -0.215 4.219 4.550 -0.194 0.000 0.288 166 Y C 1.923 178.042 175.900 0.364 0.000 1.146 166 Y CA 0.849 59.125 58.100 0.293 0.000 1.164 166 Y CB -0.755 37.889 38.460 0.308 0.000 0.982 166 Y HN 0.125 nan 8.280 nan 0.000 0.515 167 F N -2.389 117.836 119.950 0.458 0.000 2.789 167 F HA 0.219 4.629 4.527 -0.194 0.000 0.300 167 F C 1.371 177.388 175.800 0.362 0.000 1.132 167 F CA 0.105 58.340 58.000 0.391 0.000 1.404 167 F CB -1.298 37.827 39.000 0.209 0.000 1.114 167 F HN -0.097 nan 8.300 nan 0.000 0.584 168 L N -0.359 120.990 121.223 0.209 0.000 2.240 168 L HA -0.104 4.120 4.340 -0.194 0.000 0.211 168 L C 2.548 179.698 176.870 0.467 0.000 1.106 168 L CA 0.560 55.607 54.840 0.345 0.000 0.793 168 L CB -0.722 41.486 42.059 0.249 0.000 0.927 168 L HN 0.515 nan 8.230 nan 0.000 0.446 169 W N 3.104 124.583 121.300 0.298 0.000 2.290 169 W HA -0.233 4.310 4.660 -0.195 0.000 0.328 169 W C -0.781 175.825 176.519 0.145 0.000 1.272 169 W CA 2.145 59.513 57.345 0.039 0.000 1.262 169 W CB -1.638 27.928 29.460 0.178 0.000 1.151 169 W HN 0.104 nan 8.180 nan 0.000 0.473 170 P HA -0.198 nan 4.420 nan 0.000 0.216 170 P C 1.965 179.255 177.300 -0.016 0.000 1.150 170 P CA 2.276 65.428 63.100 0.087 0.000 0.837 170 P CB -0.401 31.434 31.700 0.224 0.000 0.786 171 L N -1.211 120.051 121.223 0.065 0.000 2.034 171 L HA -0.138 4.086 4.340 -0.194 0.000 0.203 171 L C 2.696 179.554 176.870 -0.020 0.000 1.074 171 L CA 1.495 56.332 54.840 -0.006 0.000 0.748 171 L CB -1.116 40.971 42.059 0.048 0.000 0.905 171 L HN -0.062 nan 8.230 nan 0.000 0.439 172 Q N -1.048 118.795 119.800 0.072 0.000 2.046 172 Q HA -0.244 3.979 4.340 -0.194 0.000 0.200 172 Q C 2.095 178.134 176.000 0.066 0.000 0.975 172 Q CA 2.013 57.876 55.803 0.100 0.000 0.836 172 Q CB -0.079 28.814 28.738 0.258 0.000 0.896 172 Q HN 0.512 nan 8.270 nan 0.000 0.428 173 H N -0.962 117.983 119.070 -0.208 0.000 2.361 173 H HA 0.110 4.549 4.556 -0.195 0.000 0.308 173 H C 1.944 177.115 175.328 -0.262 0.000 1.053 173 H CA 1.293 57.149 56.048 -0.320 0.000 1.377 173 H CB -0.223 28.897 29.762 -1.069 0.000 1.434 173 H HN 0.214 nan 8.280 nan 0.000 0.548 174 G N -1.189 107.363 108.800 -0.412 0.000 2.470 174 G HA2 -0.167 3.677 3.960 -0.194 0.000 0.220 174 G HA3 -0.167 3.677 3.960 -0.194 0.000 0.220 174 G C 1.156 175.837 174.900 -0.365 0.000 1.121 174 G CA 1.393 46.267 45.100 -0.376 0.000 0.766 174 G HN 0.481 nan 8.290 nan 0.000 0.553 175 T N 0.110 114.534 114.554 -0.216 0.000 3.286 175 T HA 0.198 4.432 4.350 -0.194 0.000 0.237 175 T C 2.353 177.069 174.700 0.027 0.000 0.969 175 T CA 0.019 62.035 62.100 -0.140 0.000 1.298 175 T CB -0.207 68.583 68.868 -0.130 0.000 1.053 175 T HN 0.053 nan 8.240 nan 0.000 0.402 176 L N 0.701 121.960 121.223 0.061 0.000 1.961 176 L HA -0.088 4.135 4.340 -0.194 0.000 0.210 176 L C 2.641 179.712 176.870 0.335 0.000 1.072 176 L CA 1.909 56.886 54.840 0.229 0.000 0.749 176 L CB -0.808 41.289 42.059 0.063 0.000 0.889 176 L HN 0.467 nan 8.230 nan 0.000 0.432 177 H N -0.610 118.514 119.070 0.091 0.000 2.352 177 H HA -0.284 4.156 4.556 -0.194 0.000 0.299 177 H C 2.261 177.597 175.328 0.015 0.000 1.097 177 H CA 1.756 57.866 56.048 0.102 0.000 1.311 177 H CB 0.030 29.846 29.762 0.090 0.000 1.377 177 H HN 0.249 nan 8.280 nan 0.000 0.504 178 F N 0.756 120.503 119.950 -0.338 0.000 2.161 178 F HA -0.217 4.194 4.527 -0.195 0.000 0.300 178 F C 2.086 177.672 175.800 -0.357 0.000 1.089 178 F CA 1.308 58.783 58.000 -0.875 0.000 1.282 178 F CB -0.399 38.016 39.000 -0.975 0.000 1.010 178 F HN 0.231 nan 8.300 nan 0.000 0.485 179 C N 0.715 120.036 119.300 0.035 0.000 2.573 179 C HA 0.377 4.720 4.460 -0.194 0.000 0.273 179 C C 1.908 176.844 174.990 -0.090 0.000 1.346 179 C CA 0.740 59.778 59.018 0.033 0.000 1.702 179 C CB -1.320 26.541 27.740 0.203 0.000 1.751 179 C HN 0.883 nan 8.230 nan 0.000 0.583 180 G N -0.144 108.651 108.800 -0.008 0.000 2.175 180 G HA2 -0.240 3.603 3.960 -0.194 0.000 0.244 180 G HA3 -0.240 3.603 3.960 -0.194 0.000 0.244 180 G C 0.027 174.927 174.900 -0.000 0.000 0.982 180 G CA -0.394 44.700 45.100 -0.009 0.000 0.641 180 G HN 0.407 nan 8.290 nan 0.000 0.527 181 F N 1.004 120.994 119.950 0.067 0.000 2.490 181 F HA 0.515 4.928 4.527 -0.189 0.000 0.336 181 F C 1.158 176.956 175.800 -0.004 0.000 1.178 181 F CA 0.124 58.154 58.000 0.050 0.000 1.301 181 F CB 0.667 39.718 39.000 0.084 0.000 1.175 181 F HN -0.233 nan 8.300 nan 0.000 0.593 182 K N 1.837 122.372 120.400 0.226 0.000 2.213 182 K HA 0.429 4.633 4.320 -0.194 0.000 0.270 182 K C -1.191 175.440 176.600 0.052 0.000 1.002 182 K CA -0.481 55.842 56.287 0.059 0.000 0.868 182 K CB 1.681 34.210 32.500 0.048 0.000 1.093 182 K HN 0.282 nan 8.250 nan 0.000 0.454 183 V N 5.674 125.561 119.914 -0.045 0.000 2.350 183 V HA 0.317 4.321 4.120 -0.194 0.000 0.276 183 V C 0.519 176.538 176.094 -0.125 0.000 1.028 183 V CA -0.832 61.424 62.300 -0.074 0.000 0.860 183 V CB 0.877 32.640 31.823 -0.100 0.000 0.990 183 V HN 0.550 nan 8.190 nan 0.000 0.453 184 L N 3.570 124.741 121.223 -0.086 0.000 2.439 184 L HA 0.589 4.813 4.340 -0.194 0.000 0.261 184 L C 1.083 177.900 176.870 -0.089 0.000 1.153 184 L CA -0.375 54.414 54.840 -0.086 0.000 0.808 184 L CB 0.663 42.682 42.059 -0.065 0.000 1.126 184 L HN 0.738 nan 8.230 nan 0.000 0.460 185 A N 3.330 126.112 122.820 -0.063 0.000 2.565 185 A HA 0.250 4.454 4.320 -0.194 0.000 0.237 185 A C -2.076 175.526 177.584 0.030 0.000 1.053 185 A CA -0.740 51.295 52.037 -0.003 0.000 0.755 185 A CB -0.749 18.297 19.000 0.077 0.000 0.980 185 A HN 0.484 nan 8.150 nan 0.000 0.506 186 P HA 0.169 nan 4.420 nan 0.000 0.275 186 P C -0.866 176.427 177.300 -0.012 0.000 1.228 186 P CA -0.154 62.962 63.100 0.026 0.000 0.786 186 P CB 0.800 32.528 31.700 0.047 0.000 0.927 187 Q N 2.246 121.992 119.800 -0.091 0.000 2.347 187 Q HA 0.481 4.705 4.340 -0.194 0.000 0.262 187 Q C -1.095 174.724 176.000 -0.303 0.000 0.980 187 Q CA -0.211 55.492 55.803 -0.167 0.000 0.867 187 Q CB 0.113 28.674 28.738 -0.295 0.000 1.242 187 Q HN 0.354 nan 8.270 nan 0.000 0.453 188 I N 2.773 123.162 120.570 -0.301 0.000 2.418 188 I HA 0.371 4.425 4.170 -0.194 0.000 0.287 188 I C -0.596 175.190 176.117 -0.551 0.000 1.008 188 I CA -0.810 60.190 61.300 -0.500 0.000 1.104 188 I CB 2.152 39.760 38.000 -0.653 0.000 1.264 188 I HN 0.490 nan 8.210 nan 0.000 0.438 189 S N 6.189 121.596 115.700 -0.490 0.000 2.461 189 S HA 0.489 4.843 4.470 -0.194 0.000 0.322 189 S C -0.413 173.955 174.600 -0.385 0.000 1.063 189 S CA -0.505 57.518 58.200 -0.295 0.000 1.120 189 S CB 0.146 63.334 63.200 -0.020 0.000 0.968 189 S HN 0.244 nan 8.310 nan 0.000 0.467 190 F N 2.188 122.082 119.950 -0.094 0.000 2.467 190 F HA 0.374 4.790 4.527 -0.185 0.000 0.362 190 F C 1.253 176.989 175.800 -0.107 0.000 1.090 190 F CA -0.450 57.504 58.000 -0.078 0.000 1.202 190 F CB 0.109 39.095 39.000 -0.024 0.000 1.113 190 F HN 0.801 nan 8.300 nan 0.000 0.541 191 A N 4.695 127.566 122.820 0.084 0.000 2.364 191 A HA -0.202 4.001 4.320 -0.194 0.000 0.288 191 A C -1.357 176.141 177.584 -0.143 0.000 1.433 191 A CA 0.314 52.346 52.037 -0.009 0.000 0.757 191 A CB -1.484 17.544 19.000 0.048 0.000 1.098 191 A HN 0.619 nan 8.150 nan 0.000 0.380 192 P HA -0.178 nan 4.420 nan 0.000 0.221 192 P C 1.037 178.147 177.300 -0.316 0.000 1.145 192 P CA 1.627 64.388 63.100 -0.564 0.000 0.795 192 P CB 0.135 31.084 31.700 -1.253 0.000 0.775 193 E N -0.111 119.982 120.200 -0.179 0.000 2.076 193 E HA -0.039 4.195 4.350 -0.194 0.000 0.190 193 E C 2.238 178.797 176.600 -0.069 0.000 0.979 193 E CA 0.734 57.077 56.400 -0.094 0.000 0.807 193 E CB -0.390 29.279 29.700 -0.052 0.000 0.761 193 E HN 0.270 nan 8.360 nan 0.000 0.454 194 I N 1.475 122.009 120.570 -0.061 0.000 2.546 194 I HA -0.088 3.966 4.170 -0.194 0.000 0.255 194 I C 1.442 177.532 176.117 -0.045 0.000 1.163 194 I CA -0.197 61.079 61.300 -0.040 0.000 1.457 194 I CB -0.256 37.729 38.000 -0.025 0.000 1.092 194 I HN 0.002 nan 8.210 nan 0.000 0.434 195 A N 0.891 123.670 122.820 -0.070 0.000 2.387 195 A HA 0.265 4.468 4.320 -0.194 0.000 0.251 195 A C 0.649 178.204 177.584 -0.049 0.000 1.113 195 A CA 0.172 52.171 52.037 -0.063 0.000 0.794 195 A CB 0.070 19.009 19.000 -0.101 0.000 1.069 195 A HN 0.379 nan 8.150 nan 0.000 0.506 196 S N -1.071 114.611 115.700 -0.030 0.000 2.690 196 S HA 0.387 4.741 4.470 -0.194 0.000 0.291 196 S C 0.628 175.227 174.600 -0.002 0.000 1.138 196 S CA -0.345 57.847 58.200 -0.013 0.000 1.013 196 S CB 1.070 64.267 63.200 -0.004 0.000 1.053 196 S HN 0.635 nan 8.310 nan 0.000 0.539 197 E N 1.582 121.788 120.200 0.010 0.000 2.065 197 E HA -0.250 3.984 4.350 -0.194 0.000 0.201 197 E C 1.750 178.371 176.600 0.034 0.000 1.016 197 E CA 2.184 58.600 56.400 0.027 0.000 0.818 197 E CB -0.655 29.059 29.700 0.024 0.000 0.749 197 E HN 0.834 nan 8.360 nan 0.000 0.453 198 E N 1.177 121.391 120.200 0.024 0.000 2.049 198 E HA -0.207 4.027 4.350 -0.194 0.000 0.198 198 E C 2.096 178.716 176.600 0.034 0.000 1.007 198 E CA 1.671 58.087 56.400 0.027 0.000 0.809 198 E CB -0.308 29.403 29.700 0.018 0.000 0.749 198 E HN 0.416 nan 8.360 nan 0.000 0.450 199 E N 0.487 120.702 120.200 0.024 0.000 2.072 199 E HA -0.113 4.121 4.350 -0.194 0.000 0.191 199 E C 2.229 178.854 176.600 0.042 0.000 0.985 199 E CA 0.777 57.192 56.400 0.024 0.000 0.801 199 E CB -0.116 29.585 29.700 0.002 0.000 0.750 199 E HN 0.146 nan 8.360 nan 0.000 0.452 200 R N 0.804 121.327 120.500 0.038 0.000 2.081 200 R HA -0.074 4.150 4.340 -0.194 0.000 0.235 200 R C 2.199 178.641 176.300 0.237 0.000 1.131 200 R CA 0.852 57.019 56.100 0.110 0.000 0.960 200 R CB -0.059 30.296 30.300 0.092 0.000 0.856 200 R HN -0.049 nan 8.270 nan 0.000 0.436 201 K N -0.083 120.405 120.400 0.146 0.000 2.209 201 K HA -0.065 4.138 4.320 -0.194 0.000 0.204 201 K C 1.938 178.601 176.600 0.105 0.000 1.048 201 K CA 1.265 57.623 56.287 0.117 0.000 0.940 201 K CB -0.384 32.159 32.500 0.072 0.000 0.729 201 K HN 0.336 nan 8.250 nan 0.000 0.451 202 G N 0.483 109.343 108.800 0.099 0.000 2.408 202 G HA2 -0.184 3.660 3.960 -0.194 0.000 0.215 202 G HA3 -0.184 3.660 3.960 -0.194 0.000 0.215 202 G C 1.578 176.547 174.900 0.114 0.000 1.156 202 G CA 0.261 45.412 45.100 0.086 0.000 0.793 202 G HN 0.194 nan 8.290 nan 0.000 0.535 203 M N 0.338 120.035 119.600 0.161 0.000 2.200 203 M HA -0.008 4.356 4.480 -0.194 0.000 0.265 203 M C 2.588 179.015 176.300 0.211 0.000 1.066 203 M CA 0.735 56.157 55.300 0.204 0.000 1.127 203 M CB -0.197 32.576 32.600 0.288 0.000 1.379 203 M HN 0.082 nan 8.290 nan 0.000 0.420 204 V N 0.542 120.572 119.914 0.193 0.000 2.407 204 V HA -0.220 3.783 4.120 -0.194 0.000 0.248 204 V C 2.678 178.839 176.094 0.112 0.000 1.055 204 V CA 1.933 64.290 62.300 0.094 0.000 1.049 204 V CB -1.332 30.505 31.823 0.023 0.000 0.662 204 V HN 0.500 nan 8.190 nan 0.000 0.455 205 A N 0.143 123.018 122.820 0.093 0.000 1.930 205 A HA -0.067 4.137 4.320 -0.194 0.000 0.217 205 A C 2.450 180.080 177.584 0.076 0.000 1.175 205 A CA 1.948 54.023 52.037 0.063 0.000 0.627 205 A CB -0.746 18.284 19.000 0.050 0.000 0.815 205 A HN 0.554 nan 8.150 nan 0.000 0.443 206 A N -1.077 121.810 122.820 0.111 0.000 1.883 206 A HA -0.228 3.976 4.320 -0.194 0.000 0.217 206 A C 2.170 179.862 177.584 0.180 0.000 1.186 206 A CA 1.426 53.537 52.037 0.123 0.000 0.624 206 A CB -1.111 17.968 19.000 0.131 0.000 0.822 206 A HN 0.868 nan 8.150 nan 0.000 0.444 207 W N 0.490 121.771 121.300 -0.031 0.000 2.338 207 W HA -0.190 4.352 4.660 -0.198 0.000 0.304 207 W C 2.503 178.984 176.519 -0.065 0.000 1.212 207 W CA 1.604 58.913 57.345 -0.060 0.000 1.264 207 W CB -0.077 29.330 29.460 -0.089 0.000 1.142 207 W HN 0.409 nan 8.180 nan 0.000 0.512 208 S N 0.395 116.069 115.700 -0.044 0.000 2.348 208 S HA -0.310 4.044 4.470 -0.194 0.000 0.221 208 S C 1.758 176.252 174.600 -0.177 0.000 1.033 208 S CA 1.998 60.082 58.200 -0.192 0.000 1.010 208 S CB -0.553 62.594 63.200 -0.088 0.000 0.891 208 S HN 0.349 nan 8.310 nan 0.000 0.442 209 Q N 1.189 120.940 119.800 -0.083 0.000 2.124 209 Q HA -0.030 4.194 4.340 -0.194 0.000 0.202 209 Q C 2.173 178.115 176.000 -0.096 0.000 0.977 209 Q CA 1.673 57.434 55.803 -0.069 0.000 0.850 209 Q CB -0.335 28.389 28.738 -0.024 0.000 0.901 209 Q HN 0.572 nan 8.270 nan 0.000 0.429 210 R N -0.550 119.890 120.500 -0.101 0.000 2.096 210 R HA -0.106 4.117 4.340 -0.194 0.000 0.235 210 R C 1.901 178.054 176.300 -0.245 0.000 1.127 210 R CA 1.272 57.303 56.100 -0.116 0.000 0.968 210 R CB -0.271 30.013 30.300 -0.027 0.000 0.861 210 R HN 0.340 nan 8.270 nan 0.000 0.440 211 L N 0.459 121.436 121.223 -0.410 0.000 2.265 211 L HA -0.155 4.068 4.340 -0.194 0.000 0.215 211 L C 2.334 179.045 176.870 -0.265 0.000 1.117 211 L CA 1.150 55.703 54.840 -0.479 0.000 0.782 211 L CB -0.272 41.405 42.059 -0.638 0.000 0.914 211 L HN 0.317 nan 8.230 nan 0.000 0.441 212 Q N -0.617 119.080 119.800 -0.172 0.000 2.230 212 Q HA -0.120 4.104 4.340 -0.194 0.000 0.202 212 Q C 1.795 177.781 176.000 -0.023 0.000 0.963 212 Q CA 1.836 57.595 55.803 -0.073 0.000 0.866 212 Q CB 0.098 28.801 28.738 -0.058 0.000 0.931 212 Q HN 0.586 nan 8.270 nan 0.000 0.452 213 T N -2.597 111.925 114.554 -0.054 0.000 3.044 213 T HA 0.110 4.343 4.350 -0.194 0.000 0.260 213 T C 1.406 176.079 174.700 -0.046 0.000 1.019 213 T CA -0.342 61.750 62.100 -0.012 0.000 0.921 213 T CB 0.096 68.958 68.868 -0.010 0.000 1.053 213 T HN 0.062 nan 8.240 nan 0.000 0.533 214 I N 0.862 121.331 120.570 -0.168 0.000 2.381 214 I HA -0.057 3.997 4.170 -0.194 0.000 0.255 214 I C 1.340 177.273 176.117 -0.307 0.000 1.140 214 I CA 0.869 61.989 61.300 -0.301 0.000 1.404 214 I CB -0.501 37.187 38.000 -0.520 0.000 1.075 214 I HN 0.425 nan 8.210 nan 0.000 0.433 215 W N 0.406 121.679 121.300 -0.043 0.000 2.800 215 W HA 0.033 4.579 4.660 -0.190 0.000 0.249 215 W C 1.996 178.503 176.519 -0.020 0.000 1.294 215 W CA 0.156 57.483 57.345 -0.029 0.000 1.402 215 W CB -0.043 29.399 29.460 -0.031 0.000 1.126 215 W HN -0.024 nan 8.180 nan 0.000 0.652 216 K N 0.208 120.700 120.400 0.153 0.000 2.373 216 K HA 0.096 4.300 4.320 -0.194 0.000 0.202 216 K C -0.053 176.577 176.600 0.050 0.000 1.025 216 K CA 0.082 56.428 56.287 0.098 0.000 1.115 216 K CB 0.358 32.903 32.500 0.074 0.000 0.858 216 K HN 0.128 nan 8.250 nan 0.000 0.525 217 E N 1.779 121.991 120.200 0.021 0.000 2.331 217 E HA 0.069 4.303 4.350 -0.194 0.000 0.272 217 E C -0.270 176.333 176.600 0.005 0.000 1.036 217 E CA -0.162 56.238 56.400 0.000 0.000 0.864 217 E CB 0.966 30.648 29.700 -0.030 0.000 1.035 217 E HN -0.002 nan 8.360 nan 0.000 0.408 218 E N 3.614 123.816 120.200 0.004 0.000 2.301 218 E HA 0.184 4.418 4.350 -0.194 0.000 0.275 218 E C -2.037 174.548 176.600 -0.026 0.000 1.030 218 E CA -1.901 54.498 56.400 -0.002 0.000 0.852 218 E CB 0.783 30.485 29.700 0.004 0.000 1.060 218 E HN 0.336 nan 8.360 nan 0.000 0.401 219 P HA 0.111 nan 4.420 nan 0.000 0.272 219 P C 0.306 177.532 177.300 -0.123 0.000 1.223 219 P CA -0.185 62.867 63.100 -0.080 0.000 0.784 219 P CB 0.522 32.182 31.700 -0.068 0.000 0.923 220 I N -0.326 120.111 120.570 -0.222 0.000 2.823 220 I HA 0.321 4.375 4.170 -0.194 0.000 0.290 220 I C -1.962 173.946 176.117 -0.348 0.000 1.091 220 I CA -2.456 58.631 61.300 -0.356 0.000 1.365 220 I CB 0.146 37.679 38.000 -0.778 0.000 1.427 220 I HN 0.151 nan 8.210 nan 0.000 0.583 221 P HA 0.101 nan 4.420 nan 0.000 0.238 221 P C -0.082 177.127 177.300 -0.152 0.000 1.794 221 P CA -0.303 62.722 63.100 -0.126 0.000 1.088 221 P CB -0.145 31.571 31.700 0.026 0.000 1.923 222 C N 4.452 123.633 119.300 -0.198 0.000 3.260 222 C HA 0.136 4.479 4.460 -0.194 0.000 0.459 222 C C 0.985 176.196 174.990 0.367 0.000 1.044 222 C CA 0.353 59.380 59.018 0.015 0.000 1.091 222 C CB -2.382 25.380 27.740 0.036 0.000 1.536 222 C HN 0.599 nan 8.230 nan 0.000 0.590 223 T N 0.405 115.217 114.554 0.429 0.000 2.940 223 T HA 0.639 4.872 4.350 -0.194 0.000 0.288 223 T C 1.142 176.194 174.700 0.588 0.000 1.045 223 T CA -0.132 62.231 62.100 0.437 0.000 1.018 223 T CB 1.592 70.659 68.868 0.333 0.000 1.151 223 T HN 0.496 nan 8.240 nan 0.000 0.529 224 A N 0.132 123.239 122.820 0.477 0.000 1.986 224 A HA -0.194 4.009 4.320 -0.194 0.000 0.220 224 A C 2.188 179.935 177.584 0.272 0.000 1.171 224 A CA 1.966 54.200 52.037 0.329 0.000 0.640 224 A CB -1.404 17.723 19.000 0.211 0.000 0.811 224 A HN 1.049 nan 8.150 nan 0.000 0.451 225 H N -2.592 116.620 119.070 0.236 0.000 2.395 225 H HA -0.169 4.270 4.556 -0.194 0.000 0.299 225 H C 1.977 177.407 175.328 0.170 0.000 1.070 225 H CA 1.840 57.999 56.048 0.186 0.000 1.356 225 H CB -0.397 29.459 29.762 0.158 0.000 1.401 225 H HN 0.700 nan 8.280 nan 0.000 0.524 226 W N 1.675 123.098 121.300 0.204 0.000 2.335 226 W HA -0.222 4.320 4.660 -0.197 0.000 0.311 226 W C 2.253 178.664 176.519 -0.180 0.000 1.213 226 W CA 2.394 59.763 57.345 0.039 0.000 1.274 226 W CB -0.496 28.960 29.460 -0.006 0.000 1.148 226 W HN 0.337 nan 8.180 nan 0.000 0.498 227 H N -2.008 117.037 119.070 -0.043 0.000 2.395 227 H HA -0.022 4.417 4.556 -0.195 0.000 0.299 227 H C 1.253 176.185 175.328 -0.659 0.000 1.070 227 H CA 2.118 57.868 56.048 -0.496 0.000 1.356 227 H CB -0.624 28.725 29.762 -0.689 0.000 1.401 227 H HN 0.112 nan 8.280 nan 0.000 0.524 228 F N -0.558 119.453 119.950 0.102 0.000 2.682 228 F HA 0.406 4.816 4.527 -0.194 0.000 0.308 228 F C 1.449 177.206 175.800 -0.072 0.000 1.093 228 F CA 0.318 58.380 58.000 0.102 0.000 1.244 228 F CB 0.162 39.167 39.000 0.009 0.000 1.052 228 F HN 0.274 nan 8.300 nan 0.000 0.573 229 G N 0.350 109.030 108.800 -0.200 0.000 2.725 229 G HA2 -0.188 3.655 3.960 -0.194 0.000 0.220 229 G HA3 -0.188 3.655 3.960 -0.194 0.000 0.220 229 G C -0.203 174.400 174.900 -0.496 0.000 1.357 229 G CA -0.950 43.947 45.100 -0.338 0.000 0.866 229 G HN 0.076 nan 8.290 nan 0.000 0.548 230 Q N 0.000 119.653 119.800 -0.244 0.000 2.315 230 Q HA 0.000 4.224 4.340 -0.194 0.000 0.214 230 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 230 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481