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 3i1p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.079 0.000 1.302 2 I N -0.679 119.814 120.570 -0.128 0.000 3.468 2 I HA 0.934 5.104 4.170 0.000 0.000 0.276 2 I C 0.250 176.184 176.117 -0.305 0.000 1.182 2 I CA -0.518 60.681 61.300 -0.167 0.000 0.881 2 I CB 0.694 38.575 38.000 -0.198 0.000 1.609 2 I HN 0.635 nan 8.210 nan 0.000 0.780 3 G N 1.185 109.577 108.800 -0.680 0.000 2.569 3 G HA2 0.635 4.595 3.960 0.000 0.000 0.300 3 G HA3 0.635 4.595 3.960 0.000 0.000 0.300 3 G C -1.096 172.787 174.900 -1.695 0.000 1.269 3 G CA -0.650 43.932 45.100 -0.863 0.000 0.959 3 G HN 0.375 nan 8.290 nan 0.000 0.478 4 L N -0.224 120.603 121.223 -0.661 0.000 2.301 4 L HA 0.660 5.000 4.340 0.000 0.000 0.264 4 L C -0.163 176.768 176.870 0.103 0.000 1.016 4 L CA -1.202 53.454 54.840 -0.306 0.000 0.821 4 L CB 1.574 43.587 42.059 -0.076 0.000 1.346 4 L HN 0.251 nan 8.230 nan 0.000 0.429 5 V N 0.548 120.520 119.914 0.098 0.000 2.417 5 V HA 0.858 4.978 4.120 0.000 0.000 0.291 5 V C 0.461 176.453 176.094 -0.170 0.000 1.024 5 V CA -0.199 62.031 62.300 -0.115 0.000 0.861 5 V CB 1.329 32.824 31.823 -0.547 0.000 0.985 5 V HN 0.989 nan 8.190 nan 0.000 0.436 6 G N 3.780 112.492 108.800 -0.147 0.000 3.243 6 G HA2 0.704 4.664 3.960 0.000 0.000 0.248 6 G HA3 0.704 4.664 3.960 0.000 0.000 0.248 6 G C -1.164 173.672 174.900 -0.106 0.000 1.267 6 G CA -0.661 44.375 45.100 -0.107 0.000 0.906 6 G HN 0.609 nan 8.290 nan 0.000 0.592 7 K N 0.521 120.881 120.400 -0.067 0.000 2.601 7 K HA 0.339 4.659 4.320 0.000 0.000 0.249 7 K C -0.700 175.877 176.600 -0.038 0.000 0.966 7 K CA -0.690 55.568 56.287 -0.048 0.000 0.827 7 K CB 1.751 34.230 32.500 -0.034 0.000 1.178 7 K HN 0.454 nan 8.250 nan 0.000 0.437 8 K N 3.845 124.225 120.400 -0.034 0.000 2.436 8 K HA 0.017 4.337 4.320 0.000 0.000 0.282 8 K C 0.030 176.616 176.600 -0.023 0.000 1.044 8 K CA 0.113 56.381 56.287 -0.031 0.000 1.028 8 K CB 0.963 33.447 32.500 -0.027 0.000 0.919 8 K HN 0.471 nan 8.250 nan 0.000 0.474 9 V N 3.283 123.182 119.914 -0.025 0.000 3.480 9 V HA 0.247 4.367 4.120 0.000 0.000 0.263 9 V C 0.770 176.852 176.094 -0.020 0.000 1.442 9 V CA 1.096 63.385 62.300 -0.018 0.000 1.053 9 V CB 0.471 32.284 31.823 -0.017 0.000 0.846 9 V HN 0.895 nan 8.190 nan 0.000 0.440 10 G N -0.456 108.328 108.800 -0.026 0.000 3.286 10 G HA2 0.449 4.409 3.960 0.000 0.000 0.173 10 G HA3 0.449 4.409 3.960 0.000 0.000 0.173 10 G C 0.060 174.941 174.900 -0.030 0.000 1.704 10 G CA -0.006 45.077 45.100 -0.029 0.000 1.041 10 G HN 0.299 nan 8.290 nan 0.000 0.561 11 M N 0.154 119.732 119.600 -0.038 0.000 3.952 11 M HA -0.073 4.407 4.480 0.000 0.000 0.159 11 M C -0.824 175.451 176.300 -0.042 0.000 1.511 11 M CA 0.054 55.330 55.300 -0.040 0.000 1.067 11 M CB -2.296 30.285 32.600 -0.033 0.000 1.341 11 M HN 0.531 nan 8.290 nan 0.000 0.298 12 T N 2.013 116.534 114.554 -0.055 0.000 2.932 12 T HA 0.660 5.010 4.350 0.000 0.000 0.318 12 T C 0.282 174.924 174.700 -0.098 0.000 1.265 12 T CA -1.084 60.979 62.100 -0.062 0.000 1.036 12 T CB 2.527 71.368 68.868 -0.045 0.000 1.209 12 T HN 0.611 nan 8.240 nan 0.000 0.484 13 R N 1.836 122.254 120.500 -0.137 0.000 2.828 13 R HA 0.733 5.073 4.340 0.000 0.000 0.270 13 R C -0.220 175.938 176.300 -0.237 0.000 1.244 13 R CA -0.676 55.275 56.100 -0.248 0.000 1.143 13 R CB 0.555 30.610 30.300 -0.409 0.000 1.128 13 R HN 0.640 nan 8.270 nan 0.000 0.587 14 I N 0.016 120.366 120.570 -0.365 0.000 2.651 14 I HA 0.154 4.324 4.170 0.000 0.000 0.259 14 I C -1.548 174.450 176.117 -0.199 0.000 1.453 14 I CA -0.561 60.621 61.300 -0.198 0.000 1.278 14 I CB 0.492 38.431 38.000 -0.100 0.000 1.641 14 I HN 0.497 nan 8.210 nan 0.000 0.415 15 F N 4.739 124.684 119.950 -0.008 0.000 2.459 15 F HA 0.407 4.934 4.527 0.000 0.000 0.346 15 F C 1.194 176.990 175.800 -0.007 0.000 1.128 15 F CA 0.430 58.426 58.000 -0.007 0.000 1.268 15 F CB 1.220 40.216 39.000 -0.006 0.000 1.161 15 F HN 0.339 nan 8.300 nan 0.000 0.583 16 T N 0.686 115.350 114.554 0.184 0.000 2.948 16 T HA 0.256 4.606 4.350 0.000 0.000 0.285 16 T C 0.771 175.524 174.700 0.089 0.000 1.019 16 T CA -0.655 61.504 62.100 0.099 0.000 1.013 16 T CB 1.148 70.049 68.868 0.055 0.000 1.117 16 T HN 0.597 nan 8.240 nan 0.000 0.533 17 E N 0.787 121.019 120.200 0.053 0.000 2.478 17 E HA 0.007 4.357 4.350 0.000 0.000 0.198 17 E C 1.106 177.724 176.600 0.030 0.000 1.046 17 E CA 0.745 57.166 56.400 0.035 0.000 0.870 17 E CB 0.096 29.811 29.700 0.024 0.000 0.818 17 E HN 0.482 nan 8.360 nan 0.000 0.527 18 D N -0.291 120.131 120.400 0.037 0.000 2.201 18 D HA 0.104 4.744 4.640 0.000 0.000 0.209 18 D C 0.861 177.186 176.300 0.041 0.000 0.961 18 D CA 1.224 55.242 54.000 0.031 0.000 0.861 18 D CB 0.366 41.183 40.800 0.028 0.000 0.997 18 D HN 0.235 nan 8.370 nan 0.000 0.486 19 G N 0.609 109.451 108.800 0.070 0.000 2.720 19 G HA2 0.013 3.973 3.960 0.000 0.000 0.207 19 G HA3 0.013 3.973 3.960 0.000 0.000 0.207 19 G C -0.778 174.198 174.900 0.127 0.000 1.068 19 G CA -0.528 44.633 45.100 0.102 0.000 1.077 19 G HN 0.138 nan 8.290 nan 0.000 0.597 20 V N 0.416 120.419 119.914 0.148 0.000 2.588 20 V HA 0.730 4.850 4.120 0.000 0.000 0.304 20 V C 0.771 176.873 176.094 0.013 0.000 1.042 20 V CA -0.128 62.219 62.300 0.079 0.000 0.877 20 V CB 2.021 33.860 31.823 0.027 0.000 0.996 20 V HN 0.746 nan 8.190 nan 0.000 0.425 21 S N 5.566 121.228 115.700 -0.063 0.000 4.120 21 S HA 0.283 4.753 4.470 0.000 0.000 0.196 21 S C 0.314 174.784 174.600 -0.217 0.000 1.447 21 S CA -0.586 57.444 58.200 -0.283 0.000 0.939 21 S CB -0.794 62.292 63.200 -0.190 0.000 1.496 21 S HN 0.471 nan 8.310 nan 0.000 0.460 22 I N 5.963 126.416 120.570 -0.194 0.000 2.818 22 I HA 0.100 4.270 4.170 0.000 0.000 0.285 22 I C -1.877 174.155 176.117 -0.142 0.000 1.160 22 I CA -1.803 59.418 61.300 -0.131 0.000 1.370 22 I CB -0.044 37.897 38.000 -0.099 0.000 1.440 22 I HN 0.368 nan 8.210 nan 0.000 0.555 23 P HA 0.088 nan 4.420 nan 0.000 0.266 23 P C -0.177 177.073 177.300 -0.083 0.000 1.419 23 P CA 0.281 63.322 63.100 -0.098 0.000 1.112 23 P CB 0.979 32.635 31.700 -0.074 0.000 1.438 24 V N 3.982 123.843 119.914 -0.088 0.000 2.994 24 V HA 0.488 4.608 4.120 0.000 0.000 0.318 24 V C 0.041 176.094 176.094 -0.068 0.000 1.085 24 V CA -0.332 61.923 62.300 -0.076 0.000 0.998 24 V CB 2.474 34.251 31.823 -0.077 0.000 1.063 24 V HN 0.338 nan 8.190 nan 0.000 0.447 25 T N 3.036 117.550 114.554 -0.066 0.000 2.786 25 T HA 0.445 4.795 4.350 0.000 0.000 0.283 25 T C -0.616 174.047 174.700 -0.061 0.000 0.992 25 T CA -0.215 61.849 62.100 -0.060 0.000 0.954 25 T CB 1.278 70.111 68.868 -0.059 0.000 0.934 25 T HN 0.441 nan 8.240 nan 0.000 0.440 26 V N 5.718 125.601 119.914 -0.051 0.000 2.508 26 V HA 0.396 4.516 4.120 0.000 0.000 0.281 26 V C 0.100 176.165 176.094 -0.049 0.000 1.041 26 V CA -0.185 62.087 62.300 -0.047 0.000 1.016 26 V CB 0.374 32.176 31.823 -0.036 0.000 0.984 26 V HN 0.751 nan 8.190 nan 0.000 0.478 27 I N 4.233 124.769 120.570 -0.055 0.000 2.499 27 I HA 0.404 4.574 4.170 0.000 0.000 0.288 27 I C -0.219 175.872 176.117 -0.045 0.000 1.048 27 I CA -0.374 60.892 61.300 -0.056 0.000 1.062 27 I CB 2.030 39.982 38.000 -0.080 0.000 1.238 27 I HN 0.613 nan 8.210 nan 0.000 0.426 28 E N 7.126 127.304 120.200 -0.036 0.000 2.151 28 E HA 0.457 4.807 4.350 0.000 0.000 0.275 28 E C -1.711 174.874 176.600 -0.026 0.000 0.936 28 E CA -0.513 55.872 56.400 -0.025 0.000 0.777 28 E CB 1.985 31.674 29.700 -0.019 0.000 1.108 28 E HN 0.384 nan 8.360 nan 0.000 0.401 29 V N 4.964 124.870 119.914 -0.012 0.000 2.289 29 V HA 0.207 4.327 4.120 0.000 0.000 0.272 29 V C 0.116 176.208 176.094 -0.003 0.000 1.026 29 V CA -0.628 61.667 62.300 -0.009 0.000 0.807 29 V CB 0.970 32.806 31.823 0.022 0.000 1.044 29 V HN 0.689 nan 8.190 nan 0.000 0.443 30 E N 3.960 124.153 120.200 -0.011 0.000 2.515 30 E HA 0.482 4.832 4.350 0.000 0.000 0.315 30 E C 0.740 177.341 176.600 0.002 0.000 1.523 30 E CA 0.244 56.643 56.400 -0.003 0.000 1.704 30 E CB 0.380 30.079 29.700 -0.002 0.000 1.395 30 E HN 0.964 nan 8.360 nan 0.000 0.490 31 A N 2.836 125.658 122.820 0.004 0.000 1.574 31 A HA -0.213 4.107 4.320 0.000 0.000 0.304 31 A C -0.433 177.165 177.584 0.023 0.000 0.927 31 A CA 0.357 52.399 52.037 0.009 0.000 0.514 31 A CB -1.328 17.677 19.000 0.008 0.000 1.812 31 A HN 0.651 nan 8.150 nan 0.000 0.245 32 N N 2.000 120.719 118.700 0.031 0.000 2.469 32 N HA 0.599 5.339 4.740 0.000 0.000 0.253 32 N C -0.044 175.518 175.510 0.088 0.000 0.970 32 N CA -0.683 52.411 53.050 0.072 0.000 0.940 32 N CB 1.200 39.747 38.487 0.099 0.000 1.128 32 N HN 0.822 nan 8.380 nan 0.000 0.503 33 R N 1.320 121.879 120.500 0.098 0.000 2.500 33 R HA 0.500 4.840 4.340 0.000 0.000 0.277 33 R C -0.107 176.275 176.300 0.136 0.000 1.026 33 R CA -0.807 55.353 56.100 0.100 0.000 1.058 33 R CB 0.105 30.453 30.300 0.079 0.000 1.078 33 R HN 0.414 nan 8.270 nan 0.000 0.509 34 V N 0.420 120.409 119.914 0.126 0.000 2.963 34 V HA 0.188 4.308 4.120 0.000 0.000 0.306 34 V C 0.385 176.551 176.094 0.120 0.000 1.077 34 V CA 0.451 62.832 62.300 0.134 0.000 1.124 34 V CB 0.733 32.626 31.823 0.116 0.000 0.987 34 V HN 0.913 nan 8.190 nan 0.000 0.487 35 T N 2.310 116.924 114.554 0.100 0.000 2.999 35 T HA 0.227 4.577 4.350 0.000 0.000 0.247 35 T C 0.344 175.011 174.700 -0.054 0.000 1.012 35 T CA 0.693 62.788 62.100 -0.009 0.000 1.048 35 T CB -0.209 68.619 68.868 -0.067 0.000 1.020 35 T HN 1.089 nan 8.240 nan 0.000 0.478 36 Q N 0.173 119.998 119.800 0.043 0.000 2.507 36 Q HA 0.499 4.839 4.340 0.000 0.000 0.248 36 Q C -2.169 173.874 176.000 0.072 0.000 0.941 36 Q CA -0.717 55.118 55.803 0.053 0.000 1.003 36 Q CB 1.137 29.916 28.738 0.069 0.000 1.517 36 Q HN -0.009 nan 8.270 nan 0.000 0.443 37 V N 3.880 123.831 119.914 0.062 0.000 2.385 37 V HA 0.364 4.484 4.120 0.000 0.000 0.269 37 V C -0.183 175.924 176.094 0.021 0.000 1.043 37 V CA -0.116 62.217 62.300 0.056 0.000 0.906 37 V CB 0.909 32.768 31.823 0.059 0.000 0.995 37 V HN 0.754 nan 8.190 nan 0.000 0.467 38 K N 2.781 123.176 120.400 -0.009 0.000 2.203 38 K HA 0.773 5.093 4.320 0.000 0.000 0.251 38 K C -0.886 175.645 176.600 -0.116 0.000 0.944 38 K CA -0.802 55.432 56.287 -0.087 0.000 0.829 38 K CB 2.712 35.107 32.500 -0.176 0.000 1.125 38 K HN 0.465 nan 8.250 nan 0.000 0.430 39 D N 1.107 121.436 120.400 -0.117 0.000 2.658 39 D HA 0.249 4.889 4.640 0.000 0.000 0.243 39 D C 0.534 176.759 176.300 -0.124 0.000 1.159 39 D CA -0.727 53.219 54.000 -0.089 0.000 1.084 39 D CB 0.731 41.507 40.800 -0.041 0.000 1.227 39 D HN 0.452 nan 8.370 nan 0.000 0.636 40 L N 0.676 121.861 121.223 -0.065 0.000 2.610 40 L HA 0.301 4.641 4.340 0.000 0.000 0.232 40 L C 1.815 178.654 176.870 -0.052 0.000 1.149 40 L CA 0.640 55.449 54.840 -0.053 0.000 0.872 40 L CB -0.823 41.227 42.059 -0.015 0.000 0.992 40 L HN 0.392 nan 8.230 nan 0.000 0.447 41 A N -0.389 122.397 122.820 -0.056 0.000 1.832 41 A HA -0.026 4.294 4.320 0.000 0.000 0.214 41 A C 0.957 178.506 177.584 -0.059 0.000 1.204 41 A CA 0.838 52.848 52.037 -0.044 0.000 0.606 41 A CB -0.410 18.570 19.000 -0.033 0.000 0.849 41 A HN 0.428 nan 8.150 nan 0.000 0.445 42 N N -0.098 118.551 118.700 -0.085 0.000 2.430 42 N HA 0.383 5.123 4.740 0.000 0.000 0.292 42 N C 0.103 175.511 175.510 -0.170 0.000 1.051 42 N CA -0.064 52.927 53.050 -0.099 0.000 0.917 42 N CB 1.233 39.670 38.487 -0.082 0.000 1.164 42 N HN 0.377 nan 8.380 nan 0.000 0.484 43 D N 1.405 121.724 120.400 -0.135 0.000 3.996 43 D HA -0.235 4.405 4.640 0.000 0.000 0.140 43 D C 0.119 176.345 176.300 -0.123 0.000 0.829 43 D CA 2.375 56.288 54.000 -0.145 0.000 1.111 43 D CB -0.903 39.719 40.800 -0.296 0.000 0.516 43 D HN 0.783 nan 8.370 nan 0.000 0.517 44 G N 0.307 108.994 108.800 -0.189 0.000 4.665 44 G HA2 0.421 4.381 3.960 0.000 0.000 0.227 44 G HA3 0.421 4.381 3.960 0.000 0.000 0.227 44 G C -0.704 174.220 174.900 0.040 0.000 2.385 44 G CA 0.467 45.531 45.100 -0.060 0.000 0.869 44 G HN 0.722 nan 8.290 nan 0.000 0.344 45 Y N -1.876 118.430 120.300 0.010 0.000 2.728 45 Y HA 0.819 5.369 4.550 0.000 0.000 0.330 45 Y C -0.549 175.362 175.900 0.017 0.000 1.234 45 Y CA -1.856 56.252 58.100 0.013 0.000 1.070 45 Y CB 1.131 39.599 38.460 0.013 0.000 1.300 45 Y HN -0.035 nan 8.280 nan 0.000 0.467 46 R N 1.469 122.165 120.500 0.326 0.000 2.288 46 R HA 0.842 5.182 4.340 0.000 0.000 0.326 46 R C -1.066 175.411 176.300 0.295 0.000 0.959 46 R CA -0.473 55.751 56.100 0.206 0.000 0.834 46 R CB 1.389 31.756 30.300 0.112 0.000 1.157 46 R HN 0.950 nan 8.270 nan 0.000 0.470 47 A N 3.157 126.146 122.820 0.281 0.000 2.594 47 A HA 0.714 5.034 4.320 0.000 0.000 0.307 47 A C -1.542 176.161 177.584 0.198 0.000 1.203 47 A CA -0.673 51.529 52.037 0.275 0.000 0.644 47 A CB 1.657 20.901 19.000 0.407 0.000 1.349 47 A HN 0.644 nan 8.150 nan 0.000 0.510 48 I N 0.552 121.248 120.570 0.210 0.000 2.612 48 I HA 0.211 4.381 4.170 0.000 0.000 0.273 48 I C -0.521 175.722 176.117 0.210 0.000 1.266 48 I CA -0.075 61.334 61.300 0.183 0.000 1.125 48 I CB 1.027 39.122 38.000 0.159 0.000 1.382 48 I HN 0.916 nan 8.210 nan 0.000 0.463 49 Q N 5.532 125.437 119.800 0.175 0.000 2.386 49 Q HA 0.427 4.767 4.340 0.000 0.000 0.282 49 Q C -1.138 174.993 176.000 0.217 0.000 1.050 49 Q CA 0.108 56.015 55.803 0.173 0.000 0.918 49 Q CB 1.155 29.987 28.738 0.156 0.000 1.266 49 Q HN 0.559 nan 8.270 nan 0.000 0.423 50 V N -0.178 119.901 119.914 0.275 0.000 3.181 50 V HA 0.758 4.878 4.120 0.000 0.000 0.308 50 V C -0.772 175.561 176.094 0.398 0.000 1.214 50 V CA -0.890 61.599 62.300 0.316 0.000 1.053 50 V CB 2.343 34.386 31.823 0.367 0.000 1.069 50 V HN 0.776 nan 8.190 nan 0.000 0.441 51 T N 0.840 115.596 114.554 0.336 0.000 3.011 51 T HA 0.511 4.861 4.350 0.000 0.000 0.303 51 T C 0.317 175.149 174.700 0.220 0.000 0.997 51 T CA 0.168 62.491 62.100 0.372 0.000 1.007 51 T CB 1.814 70.890 68.868 0.347 0.000 1.017 51 T HN 0.938 nan 8.240 nan 0.000 0.443 52 T N 1.886 116.538 114.554 0.164 0.000 3.031 52 T HA 0.266 4.616 4.350 0.000 0.000 0.236 52 T C 1.570 176.298 174.700 0.047 0.000 1.005 52 T CA 0.622 62.746 62.100 0.040 0.000 1.230 52 T CB -0.385 68.422 68.868 -0.103 0.000 0.913 52 T HN 0.665 nan 8.240 nan 0.000 0.419 53 G N 1.014 109.852 108.800 0.065 0.000 2.468 53 G HA2 0.519 4.479 3.960 0.000 0.000 0.264 53 G HA3 0.519 4.479 3.960 0.000 0.000 0.264 53 G C -0.522 174.410 174.900 0.053 0.000 1.460 53 G CA -0.005 45.128 45.100 0.056 0.000 1.060 53 G HN 0.656 nan 8.290 nan 0.000 0.543 54 A N -0.941 121.904 122.820 0.042 0.000 2.365 54 A HA 0.740 5.060 4.320 0.000 0.000 0.318 54 A C -0.282 177.320 177.584 0.029 0.000 1.091 54 A CA -0.599 51.449 52.037 0.019 0.000 0.763 54 A CB 1.889 20.892 19.000 0.005 0.000 1.248 54 A HN 0.425 nan 8.150 nan 0.000 0.442 55 K N 1.432 121.838 120.400 0.011 0.000 2.375 55 K HA 0.356 4.676 4.320 0.000 0.000 0.249 55 K C -0.927 175.677 176.600 0.006 0.000 0.942 55 K CA -0.547 55.755 56.287 0.024 0.000 0.806 55 K CB 1.698 34.224 32.500 0.044 0.000 1.227 55 K HN 0.812 nan 8.250 nan 0.000 0.430 56 K N 1.461 121.871 120.400 0.017 0.000 2.368 56 K HA 0.170 4.490 4.320 0.000 0.000 0.282 56 K C 0.858 177.465 176.600 0.012 0.000 1.035 56 K CA -0.058 56.236 56.287 0.011 0.000 0.973 56 K CB 0.798 33.308 32.500 0.017 0.000 0.957 56 K HN 0.604 nan 8.250 nan 0.000 0.474 57 A N 3.380 126.202 122.820 0.004 0.000 2.216 57 A HA -0.125 4.195 4.320 0.000 0.000 0.214 57 A C 1.040 178.635 177.584 0.018 0.000 1.160 57 A CA 0.948 52.990 52.037 0.009 0.000 0.725 57 A CB -0.287 18.713 19.000 0.000 0.000 0.784 57 A HN 0.725 nan 8.150 nan 0.000 0.472 58 N N -0.726 117.984 118.700 0.017 0.000 2.373 58 N HA 0.018 4.758 4.740 0.000 0.000 0.181 58 N C 1.154 176.677 175.510 0.022 0.000 1.082 58 N CA 0.342 53.402 53.050 0.018 0.000 0.885 58 N CB 0.063 38.558 38.487 0.014 0.000 0.977 58 N HN 0.304 nan 8.380 nan 0.000 0.462 59 R N 0.246 120.762 120.500 0.026 0.000 2.476 59 R HA 0.229 4.569 4.340 0.000 0.000 0.276 59 R C -0.300 176.025 176.300 0.041 0.000 0.941 59 R CA -0.119 55.999 56.100 0.030 0.000 1.088 59 R CB 0.557 30.874 30.300 0.029 0.000 1.216 59 R HN -0.032 nan 8.270 nan 0.000 0.533 60 V N 3.430 123.375 119.914 0.051 0.000 2.385 60 V HA 0.128 4.248 4.120 0.000 0.000 0.269 60 V C 0.328 176.467 176.094 0.075 0.000 1.043 60 V CA -0.206 62.142 62.300 0.080 0.000 0.906 60 V CB 1.200 33.086 31.823 0.105 0.000 0.995 60 V HN 0.391 nan 8.190 nan 0.000 0.467 61 T N 3.714 118.308 114.554 0.068 0.000 2.856 61 T HA 0.202 4.552 4.350 0.000 0.000 0.306 61 T C 1.126 175.860 174.700 0.057 0.000 1.062 61 T CA -0.338 61.791 62.100 0.047 0.000 1.083 61 T CB 0.854 69.737 68.868 0.025 0.000 0.984 61 T HN 0.620 nan 8.240 nan 0.000 0.542 62 K N 1.876 122.300 120.400 0.040 0.000 2.044 62 K HA -0.031 4.289 4.320 0.000 0.000 0.210 62 K C -0.673 175.947 176.600 0.034 0.000 1.049 62 K CA 1.656 57.966 56.287 0.040 0.000 0.927 62 K CB -1.471 31.044 32.500 0.025 0.000 0.713 62 K HN 0.544 nan 8.250 nan 0.000 0.443 63 P HA -0.124 nan 4.420 nan 0.000 0.218 63 P C 0.689 177.977 177.300 -0.019 0.000 1.149 63 P CA 1.203 64.294 63.100 -0.015 0.000 0.817 63 P CB 0.147 31.825 31.700 -0.036 0.000 0.785 64 E N -0.285 119.924 120.200 0.016 0.000 2.006 64 E HA -0.106 4.244 4.350 0.000 0.000 0.192 64 E C 2.147 178.819 176.600 0.121 0.000 0.993 64 E CA 1.172 57.600 56.400 0.047 0.000 0.808 64 E CB -0.618 29.157 29.700 0.125 0.000 0.764 64 E HN 0.078 nan 8.360 nan 0.000 0.449 65 A N 1.015 123.979 122.820 0.240 0.000 2.019 65 A HA -0.112 4.208 4.320 0.000 0.000 0.219 65 A C 2.300 180.057 177.584 0.287 0.000 1.164 65 A CA 1.690 53.955 52.037 0.380 0.000 0.644 65 A CB -0.945 18.182 19.000 0.212 0.000 0.805 65 A HN 0.374 nan 8.150 nan 0.000 0.449 66 G N -1.415 107.461 108.800 0.126 0.000 2.402 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 66 G C 1.442 176.360 174.900 0.030 0.000 1.162 66 G CA 1.182 46.327 45.100 0.076 0.000 0.777 66 G HN 0.689 nan 8.290 nan 0.000 0.539 67 H N 0.639 119.571 119.070 -0.230 0.000 2.492 67 H HA -0.055 4.501 4.556 0.000 0.000 0.296 67 H C 0.445 175.488 175.328 -0.474 0.000 1.095 67 H CA 0.066 55.871 56.048 -0.405 0.000 1.281 67 H CB -0.488 28.923 29.762 -0.585 0.000 1.374 67 H HN 0.366 nan 8.280 nan 0.000 0.545 68 F N -0.723 119.207 119.950 -0.033 0.000 2.759 68 F HA 0.430 4.957 4.527 0.000 0.000 0.322 68 F C 1.194 176.976 175.800 -0.030 0.000 1.199 68 F CA 0.197 58.150 58.000 -0.079 0.000 1.272 68 F CB 0.132 39.108 39.000 -0.040 0.000 1.467 68 F HN 0.234 nan 8.300 nan 0.000 0.561 69 A N 0.321 123.173 122.820 0.053 0.000 1.989 69 A HA 0.127 4.447 4.320 0.000 0.000 0.201 69 A C 2.079 179.680 177.584 0.028 0.000 1.720 69 A CA -0.046 52.022 52.037 0.052 0.000 0.956 69 A CB 0.051 19.077 19.000 0.042 0.000 1.094 69 A HN 0.279 nan 8.150 nan 0.000 0.561 70 K N 0.245 120.650 120.400 0.009 0.000 2.063 70 K HA 0.038 4.358 4.320 0.000 0.000 0.208 70 K C 1.018 177.623 176.600 0.008 0.000 1.048 70 K CA 1.129 57.421 56.287 0.008 0.000 0.928 70 K CB -0.198 32.307 32.500 0.009 0.000 0.713 70 K HN 0.520 nan 8.250 nan 0.000 0.442 71 A N 0.315 123.134 122.820 -0.002 0.000 2.284 71 A HA 0.587 4.907 4.320 0.000 0.000 0.317 71 A C 0.221 177.837 177.584 0.054 0.000 1.120 71 A CA -0.358 51.692 52.037 0.022 0.000 0.900 71 A CB 0.526 19.534 19.000 0.012 0.000 1.319 71 A HN 0.237 nan 8.150 nan 0.000 0.494 72 G N -1.312 107.522 108.800 0.055 0.000 2.690 72 G HA2 0.435 4.395 3.960 0.000 0.000 0.239 72 G HA3 0.435 4.395 3.960 0.000 0.000 0.239 72 G C -0.058 174.896 174.900 0.090 0.000 1.233 72 G CA 0.373 45.505 45.100 0.054 0.000 0.847 72 G HN 1.337 nan 8.290 nan 0.000 0.588 73 V N -0.140 119.799 119.914 0.043 0.000 2.732 73 V HA 0.789 4.909 4.120 0.000 0.000 0.310 73 V C 0.222 176.208 176.094 -0.181 0.000 1.053 73 V CA -0.445 61.839 62.300 -0.028 0.000 0.957 73 V CB 1.808 33.624 31.823 -0.011 0.000 1.018 73 V HN 0.991 nan 8.190 nan 0.000 0.452 74 E N 3.549 123.467 120.200 -0.470 0.000 2.982 74 E HA 0.328 4.678 4.350 0.000 0.000 0.153 74 E C 0.389 176.689 176.600 -0.500 0.000 0.973 74 E CA 0.549 56.736 56.400 -0.356 0.000 1.470 74 E CB 0.108 29.709 29.700 -0.164 0.000 0.986 74 E HN 1.397 nan 8.360 nan 0.000 0.358 75 A N 0.619 122.901 122.820 -0.897 0.000 5.197 75 A HA -0.139 4.181 4.320 0.000 0.000 0.365 75 A C 1.205 178.635 177.584 -0.256 0.000 1.556 75 A CA 2.159 53.804 52.037 -0.654 0.000 0.700 75 A CB -1.931 16.924 19.000 -0.242 0.000 1.540 75 A HN 1.586 nan 8.150 nan 0.000 0.422 76 G N -3.173 105.598 108.800 -0.049 0.000 3.172 76 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 76 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 76 G C 0.209 175.237 174.900 0.213 0.000 1.009 76 G CA 0.909 46.065 45.100 0.093 0.000 0.787 76 G HN 1.381 nan 8.290 nan 0.000 0.559 77 R N 0.890 121.532 120.500 0.237 0.000 2.312 77 R HA -0.252 4.088 4.340 0.000 0.000 0.233 77 R C 1.900 178.372 176.300 0.287 0.000 1.097 77 R CA 3.167 59.454 56.100 0.312 0.000 0.864 77 R CB -0.511 30.056 30.300 0.445 0.000 0.987 77 R HN 1.793 nan 8.270 nan 0.000 0.405 78 G N -2.614 106.389 108.800 0.338 0.000 2.772 78 G HA2 0.505 4.465 3.960 0.000 0.000 0.284 78 G HA3 0.505 4.465 3.960 0.000 0.000 0.284 78 G C -1.806 172.898 174.900 -0.326 0.000 1.217 78 G CA -0.795 44.152 45.100 -0.255 0.000 0.831 78 G HN 0.017 nan 8.290 nan 0.000 0.523 79 L N 0.705 121.473 121.223 -0.759 0.000 2.406 79 L HA 0.556 4.896 4.340 0.000 0.000 0.270 79 L C -0.884 175.680 176.870 -0.510 0.000 0.982 79 L CA -0.712 53.942 54.840 -0.310 0.000 0.843 79 L CB 0.653 42.627 42.059 -0.140 0.000 1.225 79 L HN 0.572 nan 8.230 nan 0.000 0.412 80 W N 1.409 122.700 121.300 -0.015 0.000 2.941 80 W HA 0.630 5.290 4.660 0.000 0.000 0.352 80 W C -0.112 176.282 176.519 -0.207 0.000 1.368 80 W CA -0.477 56.785 57.345 -0.138 0.000 1.232 80 W CB 2.308 31.651 29.460 -0.194 0.000 1.586 80 W HN 0.484 nan 8.180 nan 0.000 0.649 81 E N 0.446 120.538 120.200 -0.180 0.000 2.321 81 E HA 0.398 4.748 4.350 0.000 0.000 0.278 81 E C -2.119 174.179 176.600 -0.503 0.000 0.902 81 E CA -0.464 55.804 56.400 -0.220 0.000 0.758 81 E CB 1.810 31.468 29.700 -0.070 0.000 1.213 81 E HN 0.156 nan 8.360 nan 0.000 0.426 82 F N 3.137 123.156 119.950 0.114 0.000 2.577 82 F HA 0.416 4.943 4.527 0.000 0.000 0.344 82 F C 0.159 175.999 175.800 0.068 0.000 1.145 82 F CA -0.927 57.120 58.000 0.078 0.000 0.996 82 F CB 1.195 40.235 39.000 0.067 0.000 1.248 82 F HN 0.193 nan 8.300 nan 0.000 0.447 83 R N 3.553 124.169 120.500 0.193 0.000 2.537 83 R HA 0.424 4.764 4.340 0.000 0.000 0.280 83 R C -0.656 175.725 176.300 0.135 0.000 1.058 83 R CA -0.344 55.836 56.100 0.134 0.000 1.057 83 R CB 0.432 30.760 30.300 0.046 0.000 0.973 83 R HN 0.593 nan 8.270 nan 0.000 0.438 84 L N -0.860 120.433 121.223 0.116 0.000 2.333 84 L HA 0.785 5.125 4.340 0.000 0.000 0.269 84 L C -0.039 176.863 176.870 0.054 0.000 1.010 84 L CA -0.953 53.930 54.840 0.072 0.000 0.818 84 L CB 1.787 43.878 42.059 0.054 0.000 1.306 84 L HN 0.526 nan 8.230 nan 0.000 0.430 85 A N 1.004 123.842 122.820 0.029 0.000 2.786 85 A HA 0.606 4.926 4.320 0.000 0.000 0.346 85 A C 0.264 177.853 177.584 0.009 0.000 1.265 85 A CA -0.248 51.803 52.037 0.023 0.000 0.858 85 A CB -0.560 18.451 19.000 0.019 0.000 1.118 85 A HN 0.941 nan 8.150 nan 0.000 0.482 86 E N 0.086 120.292 120.200 0.009 0.000 3.496 86 E HA -0.198 4.152 4.350 0.000 0.000 0.300 86 E C 0.597 177.186 176.600 -0.018 0.000 0.877 86 E CA 0.915 57.313 56.400 -0.003 0.000 1.050 86 E CB -1.475 28.224 29.700 -0.002 0.000 1.532 86 E HN 0.955 nan 8.360 nan 0.000 0.447 87 G N 1.175 109.960 108.800 -0.024 0.000 2.533 87 G HA2 0.444 4.404 3.960 0.000 0.000 0.310 87 G HA3 0.444 4.404 3.960 0.000 0.000 0.310 87 G C -0.351 174.512 174.900 -0.062 0.000 1.266 87 G CA -0.477 44.595 45.100 -0.047 0.000 0.967 87 G HN 0.004 nan 8.290 nan 0.000 0.493 88 E N 1.290 121.434 120.200 -0.093 0.000 2.314 88 E HA 0.509 4.859 4.350 0.000 0.000 0.262 88 E C -0.496 175.982 176.600 -0.204 0.000 1.093 88 E CA -0.290 56.035 56.400 -0.125 0.000 0.908 88 E CB 1.667 31.286 29.700 -0.135 0.000 1.091 88 E HN 0.521 nan 8.360 nan 0.000 0.425 89 E N 0.443 120.513 120.200 -0.216 0.000 2.363 89 E HA 0.219 4.569 4.350 0.000 0.000 0.281 89 E C -1.381 175.096 176.600 -0.205 0.000 0.953 89 E CA -0.587 55.644 56.400 -0.281 0.000 0.778 89 E CB 1.135 30.764 29.700 -0.118 0.000 1.220 89 E HN 0.203 nan 8.360 nan 0.000 0.431 90 F N 0.860 120.818 119.950 0.013 0.000 2.563 90 F HA 0.025 4.552 4.527 0.000 0.000 0.363 90 F C 1.998 177.810 175.800 0.019 0.000 1.123 90 F CA 0.166 58.174 58.000 0.013 0.000 1.307 90 F CB 0.517 39.523 39.000 0.010 0.000 1.115 90 F HN 0.409 nan 8.300 nan 0.000 0.592 91 T N 2.063 116.747 114.554 0.215 0.000 3.227 91 T HA 0.082 4.432 4.350 0.000 0.000 0.257 91 T C 0.089 174.851 174.700 0.104 0.000 1.162 91 T CA 0.199 62.373 62.100 0.122 0.000 1.051 91 T CB -0.682 68.236 68.868 0.084 0.000 0.953 91 T HN 0.322 nan 8.240 nan 0.000 0.535 92 V N 0.171 120.164 119.914 0.132 0.000 2.769 92 V HA 0.755 4.875 4.120 0.000 0.000 0.312 92 V C 0.761 176.918 176.094 0.105 0.000 1.058 92 V CA -0.749 61.604 62.300 0.088 0.000 0.952 92 V CB 1.540 33.391 31.823 0.046 0.000 1.019 92 V HN 0.294 nan 8.190 nan 0.000 0.445 93 G N 3.331 112.179 108.800 0.081 0.000 2.198 93 G HA2 -0.044 3.916 3.960 0.000 0.000 0.280 93 G HA3 -0.044 3.916 3.960 0.000 0.000 0.280 93 G C 0.265 175.218 174.900 0.088 0.000 0.954 93 G CA 0.438 45.588 45.100 0.084 0.000 1.281 93 G HN 0.853 nan 8.290 nan 0.000 0.373 94 Q N 2.677 122.542 119.800 0.108 0.000 2.526 94 Q HA 0.183 4.523 4.340 0.000 0.000 0.353 94 Q C 0.475 176.518 176.000 0.073 0.000 0.977 94 Q CA -0.461 55.413 55.803 0.118 0.000 1.027 94 Q CB -0.111 28.727 28.738 0.166 0.000 1.272 94 Q HN 0.502 nan 8.270 nan 0.000 0.420 95 S N 1.080 116.815 115.700 0.058 0.000 3.566 95 S HA -0.127 4.343 4.470 0.000 0.000 0.426 95 S C 0.064 174.675 174.600 0.019 0.000 1.154 95 S CA 0.663 58.886 58.200 0.039 0.000 0.946 95 S CB -0.147 63.071 63.200 0.030 0.000 0.666 95 S HN 0.422 nan 8.310 nan 0.000 0.494 96 I N 2.952 123.525 120.570 0.004 0.000 2.362 96 I HA 0.257 4.427 4.170 0.000 0.000 0.289 96 I C 0.573 176.668 176.117 -0.037 0.000 0.994 96 I CA -0.414 60.866 61.300 -0.032 0.000 1.158 96 I CB 1.688 39.647 38.000 -0.068 0.000 1.315 96 I HN 0.408 nan 8.210 nan 0.000 0.451 97 S N 3.274 118.952 115.700 -0.037 0.000 2.634 97 S HA 0.077 4.547 4.470 0.000 0.000 0.261 97 S C 1.432 176.006 174.600 -0.043 0.000 1.271 97 S CA -0.658 57.527 58.200 -0.025 0.000 0.985 97 S CB 1.577 64.768 63.200 -0.015 0.000 0.968 97 S HN 0.624 nan 8.310 nan 0.000 0.568 98 V N 0.025 119.945 119.914 0.009 0.000 3.241 98 V HA -0.126 3.994 4.120 0.000 0.000 0.269 98 V C 1.802 177.913 176.094 0.027 0.000 1.151 98 V CA 1.733 64.080 62.300 0.078 0.000 1.158 98 V CB -1.645 30.278 31.823 0.167 0.000 0.764 98 V HN 0.969 nan 8.190 nan 0.000 0.508 99 E N 0.774 120.961 120.200 -0.021 0.000 2.233 99 E HA -0.344 4.006 4.350 0.000 0.000 0.210 99 E C 2.119 178.654 176.600 -0.108 0.000 1.046 99 E CA 2.121 58.497 56.400 -0.041 0.000 0.844 99 E CB -0.781 28.890 29.700 -0.048 0.000 0.741 99 E HN 0.511 nan 8.360 nan 0.000 0.465 100 L N 0.794 121.868 121.223 -0.248 0.000 2.040 100 L HA -0.228 4.112 4.340 0.000 0.000 0.228 100 L C 1.448 178.077 176.870 -0.402 0.000 1.092 100 L CA 2.043 56.617 54.840 -0.445 0.000 0.805 100 L CB -0.898 40.671 42.059 -0.817 0.000 0.905 100 L HN 0.237 nan 8.230 nan 0.000 0.443 101 F N 0.102 120.018 119.950 -0.057 0.000 2.727 101 F HA 0.171 4.698 4.527 0.000 0.000 0.349 101 F C 1.543 177.321 175.800 -0.037 0.000 1.172 101 F CA -0.128 57.842 58.000 -0.049 0.000 1.355 101 F CB -0.981 37.989 39.000 -0.052 0.000 1.546 101 F HN 0.127 nan 8.300 nan 0.000 0.596 102 A N 0.703 123.556 122.820 0.056 0.000 1.994 102 A HA -0.151 4.169 4.320 0.000 0.000 0.202 102 A C 2.078 179.691 177.584 0.048 0.000 1.286 102 A CA 1.451 53.511 52.037 0.038 0.000 0.653 102 A CB -0.602 18.399 19.000 0.001 0.000 0.926 102 A HN 0.352 nan 8.150 nan 0.000 0.494 103 D N -0.258 120.158 120.400 0.027 0.000 2.384 103 D HA 0.004 4.644 4.640 0.000 0.000 0.222 103 D C 0.299 176.624 176.300 0.041 0.000 0.976 103 D CA 0.309 54.324 54.000 0.026 0.000 0.915 103 D CB -0.385 40.422 40.800 0.012 0.000 0.896 103 D HN 0.060 nan 8.370 nan 0.000 0.523 104 V N 1.738 121.696 119.914 0.073 0.000 2.425 104 V HA -0.053 4.067 4.120 0.000 0.000 0.276 104 V C 1.331 177.474 176.094 0.082 0.000 1.017 104 V CA 0.721 63.085 62.300 0.106 0.000 1.062 104 V CB 0.647 32.606 31.823 0.227 0.000 0.997 104 V HN 0.006 nan 8.190 nan 0.000 0.476 105 K N 3.403 123.827 120.400 0.039 0.000 2.402 105 K HA 0.197 4.517 4.320 0.000 0.000 0.204 105 K C 0.783 177.377 176.600 -0.010 0.000 1.056 105 K CA -0.335 55.955 56.287 0.006 0.000 1.069 105 K CB 0.855 33.356 32.500 0.002 0.000 0.888 105 K HN 0.412 nan 8.250 nan 0.000 0.546 106 K N 0.780 121.183 120.400 0.005 0.000 2.293 106 K HA 0.190 4.510 4.320 0.000 0.000 0.198 106 K C -0.014 176.567 176.600 -0.031 0.000 1.066 106 K CA 0.093 56.377 56.287 -0.003 0.000 1.070 106 K CB 0.105 32.615 32.500 0.017 0.000 1.374 106 K HN -0.167 nan 8.250 nan 0.000 0.461 107 V N 1.408 121.312 119.914 -0.016 0.000 3.345 107 V HA -0.180 3.940 4.120 0.000 0.000 0.481 107 V C -0.308 175.762 176.094 -0.040 0.000 0.682 107 V CA 0.377 62.643 62.300 -0.057 0.000 2.024 107 V CB -0.113 31.603 31.823 -0.179 0.000 2.475 107 V HN 0.622 nan 8.190 nan 0.000 0.501 108 D N 2.203 122.594 120.400 -0.016 0.000 2.468 108 D HA 0.270 4.910 4.640 0.000 0.000 0.243 108 D C 0.696 176.988 176.300 -0.014 0.000 0.994 108 D CA 1.682 55.680 54.000 -0.003 0.000 0.932 108 D CB 0.374 41.189 40.800 0.026 0.000 1.078 108 D HN 0.958 nan 8.370 nan 0.000 0.473 109 V N 1.575 121.484 119.914 -0.009 0.000 3.964 109 V HA -0.183 3.937 4.120 0.000 0.000 0.444 109 V C -0.333 175.761 176.094 -0.000 0.000 0.680 109 V CA 0.217 62.506 62.300 -0.018 0.000 1.854 109 V CB -1.729 30.063 31.823 -0.051 0.000 2.264 109 V HN 0.141 nan 8.190 nan 0.000 0.491 110 T N 4.101 118.668 114.554 0.022 0.000 2.909 110 T HA 0.755 5.105 4.350 0.000 0.000 0.286 110 T C 0.598 175.308 174.700 0.017 0.000 1.002 110 T CA 0.228 62.342 62.100 0.023 0.000 1.074 110 T CB 1.927 70.821 68.868 0.043 0.000 0.984 110 T HN 1.294 nan 8.240 nan 0.000 0.495 111 G N 0.878 109.684 108.800 0.010 0.000 2.694 111 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 111 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 111 G C 0.258 175.165 174.900 0.012 0.000 1.386 111 G CA -0.636 44.470 45.100 0.010 0.000 0.872 111 G HN 0.585 nan 8.290 nan 0.000 0.475 112 T N -0.228 114.337 114.554 0.017 0.000 4.128 112 T HA 0.466 4.816 4.350 0.000 0.000 0.196 112 T C 0.759 175.454 174.700 -0.008 0.000 0.785 112 T CA 1.268 63.374 62.100 0.011 0.000 2.485 112 T CB -0.274 68.607 68.868 0.022 0.000 1.654 112 T HN 1.104 nan 8.240 nan 0.000 0.306 113 S N -0.765 114.927 115.700 -0.013 0.000 2.645 113 S HA 0.307 4.777 4.470 0.000 0.000 0.268 113 S C -1.887 172.696 174.600 -0.029 0.000 1.110 113 S CA -1.026 57.157 58.200 -0.028 0.000 0.823 113 S CB 0.430 63.604 63.200 -0.043 0.000 1.091 113 S HN 0.611 nan 8.310 nan 0.000 0.466 114 K N 0.698 121.075 120.400 -0.039 0.000 2.397 114 K HA 0.385 4.705 4.320 0.000 0.000 0.265 114 K C 0.752 177.326 176.600 -0.043 0.000 0.982 114 K CA 0.170 56.434 56.287 -0.038 0.000 0.931 114 K CB -0.229 32.242 32.500 -0.047 0.000 0.943 114 K HN 0.656 nan 8.250 nan 0.000 0.501 115 G N 1.683 110.466 108.800 -0.030 0.000 4.294 115 G HA2 0.013 3.973 3.960 0.000 0.000 0.301 115 G HA3 0.013 3.973 3.960 0.000 0.000 0.301 115 G C 0.542 175.427 174.900 -0.025 0.000 1.321 115 G CA -0.579 44.505 45.100 -0.026 0.000 1.190 115 G HN 0.444 nan 8.290 nan 0.000 0.600 116 K N 0.972 121.331 120.400 -0.068 0.000 2.063 116 K HA -0.000 4.320 4.320 0.000 0.000 0.208 116 K C 1.748 178.274 176.600 -0.122 0.000 1.048 116 K CA 0.826 57.056 56.287 -0.094 0.000 0.928 116 K CB -0.642 31.734 32.500 -0.207 0.000 0.713 116 K HN 0.694 nan 8.250 nan 0.000 0.442 117 G N 0.709 109.404 108.800 -0.175 0.000 2.806 117 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 117 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 117 G C 0.605 175.294 174.900 -0.351 0.000 1.387 117 G CA 0.796 45.828 45.100 -0.113 0.000 0.884 117 G HN 0.408 nan 8.290 nan 0.000 0.560 118 F N -2.969 116.967 119.950 -0.023 0.000 2.585 118 F HA -0.109 4.418 4.527 0.000 0.000 0.662 118 F C 2.390 178.175 175.800 -0.024 0.000 0.487 118 F CA 3.827 61.816 58.000 -0.018 0.000 0.675 118 F CB -1.388 37.604 39.000 -0.015 0.000 1.591 118 F HN 2.792 nan 8.300 nan 0.000 0.259 119 A N 0.410 122.547 122.820 -1.138 0.000 1.355 119 A HA 0.289 4.609 4.320 0.000 0.000 0.288 119 A C 2.198 179.713 177.584 -0.115 0.000 2.130 119 A CA 2.538 54.161 52.037 -0.689 0.000 1.089 119 A CB -2.407 16.424 19.000 -0.281 0.000 1.467 119 A HN 3.341 nan 8.150 nan 0.000 0.720 120 G N -1.619 107.314 108.800 0.221 0.000 2.954 120 G HA2 0.277 4.237 3.960 0.000 0.000 0.672 120 G HA3 0.277 4.237 3.960 0.000 0.000 0.672 120 G C 0.290 175.265 174.900 0.126 0.000 1.598 120 G CA 0.705 45.958 45.100 0.255 0.000 1.063 120 G HN 2.428 nan 8.290 nan 0.000 0.584 121 T N -0.437 114.192 114.554 0.124 0.000 2.689 121 T HA 0.591 4.941 4.350 0.000 0.000 0.308 121 T C 1.883 176.627 174.700 0.072 0.000 1.021 121 T CA 0.987 63.126 62.100 0.064 0.000 0.973 121 T CB 1.129 70.072 68.868 0.125 0.000 1.113 121 T HN 2.195 nan 8.240 nan 0.000 0.522 122 V N -0.749 119.203 119.914 0.064 0.000 0.648 122 V HA -0.371 3.749 4.120 0.000 0.000 0.092 122 V C 2.083 178.195 176.094 0.029 0.000 1.340 122 V CA 2.127 64.490 62.300 0.105 0.000 3.233 122 V CB -1.792 30.109 31.823 0.131 0.000 0.475 122 V HN 1.023 nan 8.190 nan 0.000 0.473 123 K N 0.142 120.561 120.400 0.033 0.000 2.218 123 K HA -0.205 4.115 4.320 0.000 0.000 0.205 123 K C 2.146 178.658 176.600 -0.147 0.000 1.046 123 K CA 2.220 58.498 56.287 -0.015 0.000 0.933 123 K CB -0.052 32.485 32.500 0.062 0.000 0.728 123 K HN 0.586 nan 8.250 nan 0.000 0.454 124 R N -0.965 119.404 120.500 -0.218 0.000 2.023 124 R HA -0.033 4.307 4.340 0.000 0.000 0.217 124 R C 1.004 176.981 176.300 -0.539 0.000 1.255 124 R CA 1.370 57.184 56.100 -0.477 0.000 0.981 124 R CB -0.206 29.768 30.300 -0.543 0.000 0.853 124 R HN 0.234 nan 8.270 nan 0.000 0.463 125 W N 1.178 122.285 121.300 -0.321 0.000 3.330 125 W HA 0.315 4.975 4.660 -0.000 0.000 0.348 125 W C -0.543 175.826 176.519 -0.251 0.000 1.205 125 W CA -0.387 56.699 57.345 -0.433 0.000 1.841 125 W CB 0.016 28.919 29.460 -0.929 0.000 1.084 125 W HN 0.370 nan 8.180 nan 0.000 0.665 126 N N 0.659 119.405 118.700 0.078 0.000 2.681 126 N HA -0.219 4.521 4.740 0.000 0.000 0.259 126 N C -1.069 174.748 175.510 0.512 0.000 1.066 126 N CA 0.096 53.279 53.050 0.222 0.000 0.717 126 N CB -1.403 37.208 38.487 0.206 0.000 0.885 126 N HN 0.169 nan 8.380 nan 0.000 0.547 127 F N 1.258 121.285 119.950 0.130 0.000 2.361 127 F HA 0.322 4.849 4.527 0.000 0.000 0.364 127 F C 1.167 177.017 175.800 0.083 0.000 1.117 127 F CA -1.397 56.668 58.000 0.109 0.000 1.071 127 F CB 0.810 39.883 39.000 0.122 0.000 1.188 127 F HN -0.096 nan 8.300 nan 0.000 0.464 128 R N 2.180 122.798 120.500 0.196 0.000 2.538 128 R HA -0.013 4.327 4.340 0.000 0.000 0.273 128 R C 0.117 176.487 176.300 0.117 0.000 0.967 128 R CA 0.190 56.359 56.100 0.116 0.000 1.101 128 R CB -0.152 30.179 30.300 0.051 0.000 0.908 128 R HN 0.520 nan 8.270 nan 0.000 0.411 129 T N 3.584 118.204 114.554 0.110 0.000 2.937 129 T HA -0.023 4.327 4.350 0.000 0.000 0.316 129 T C 0.770 175.516 174.700 0.077 0.000 1.079 129 T CA -0.121 62.046 62.100 0.111 0.000 1.131 129 T CB 0.469 69.403 68.868 0.110 0.000 1.000 129 T HN 0.351 nan 8.240 nan 0.000 0.549 130 Q N 1.714 121.553 119.800 0.065 0.000 2.417 130 Q HA 0.136 4.476 4.340 0.000 0.000 0.241 130 Q C 0.114 176.127 176.000 0.021 0.000 1.008 130 Q CA -0.878 54.938 55.803 0.021 0.000 0.901 130 Q CB 0.369 29.097 28.738 -0.016 0.000 1.259 130 Q HN 0.699 nan 8.270 nan 0.000 0.489 131 D N 0.283 120.692 120.400 0.016 0.000 2.658 131 D HA -0.093 4.547 4.640 0.000 0.000 0.230 131 D C 0.211 176.509 176.300 -0.002 0.000 1.118 131 D CA 0.468 54.486 54.000 0.031 0.000 0.848 131 D CB 0.614 41.452 40.800 0.064 0.000 1.160 131 D HN 0.602 nan 8.370 nan 0.000 0.497 132 A N 2.488 125.336 122.820 0.046 0.000 1.935 132 A HA 0.018 4.338 4.320 0.000 0.000 0.214 132 A C 1.541 179.162 177.584 0.060 0.000 1.178 132 A CA 1.262 53.379 52.037 0.134 0.000 0.640 132 A CB -0.068 19.049 19.000 0.193 0.000 0.825 132 A HN 0.636 nan 8.150 nan 0.000 0.447 133 T N -2.587 111.948 114.554 -0.031 0.000 2.861 133 T HA 0.431 4.781 4.350 0.000 0.000 0.265 133 T C -0.479 174.193 174.700 -0.047 0.000 1.104 133 T CA -0.130 61.916 62.100 -0.090 0.000 0.987 133 T CB 0.106 68.844 68.868 -0.217 0.000 2.051 133 T HN 0.438 nan 8.240 nan 0.000 0.570 134 H N 0.171 119.245 119.070 0.007 0.000 2.794 134 H HA -0.169 4.387 4.556 0.000 0.000 0.324 134 H C 1.124 176.444 175.328 -0.012 0.000 1.037 134 H CA 1.381 57.428 56.048 -0.002 0.000 1.062 134 H CB -1.600 28.159 29.762 -0.005 0.000 1.622 134 H HN 1.203 nan 8.280 nan 0.000 0.371 135 G N 2.275 111.132 108.800 0.095 0.000 2.620 135 G HA2 -0.446 3.514 3.960 0.000 0.000 0.315 135 G HA3 -0.446 3.514 3.960 0.000 0.000 0.315 135 G C 0.269 175.177 174.900 0.013 0.000 1.179 135 G CA 1.517 46.644 45.100 0.045 0.000 0.971 135 G HN 1.365 nan 8.290 nan 0.000 0.544 136 N N -0.921 117.772 118.700 -0.011 0.000 3.321 136 N HA -0.005 4.735 4.740 0.000 0.000 0.291 136 N C -0.662 174.808 175.510 -0.068 0.000 1.861 136 N CA 1.287 54.294 53.050 -0.072 0.000 2.117 136 N CB -0.434 37.961 38.487 -0.154 0.000 0.766 136 N HN 1.133 nan 8.380 nan 0.000 0.602 137 S N 4.538 120.205 115.700 -0.057 0.000 2.594 137 S HA 0.447 4.917 4.470 0.000 0.000 0.322 137 S C -0.270 174.320 174.600 -0.016 0.000 1.085 137 S CA -0.681 57.507 58.200 -0.019 0.000 1.116 137 S CB 0.900 64.098 63.200 -0.002 0.000 0.979 137 S HN 0.651 nan 8.310 nan 0.000 0.465 138 L N 1.358 122.597 121.223 0.027 0.000 3.597 138 L HA -0.165 4.175 4.340 0.000 0.000 0.440 138 L C -0.110 176.794 176.870 0.058 0.000 1.277 138 L CA 0.601 55.490 54.840 0.082 0.000 0.852 138 L CB -3.473 38.621 42.059 0.059 0.000 1.708 138 L HN 0.657 nan 8.230 nan 0.000 0.885 139 S N -1.430 114.249 115.700 -0.036 0.000 2.592 139 S HA 0.417 4.887 4.470 0.000 0.000 0.151 139 S C 0.809 175.323 174.600 -0.143 0.000 1.280 139 S CA -0.752 57.426 58.200 -0.037 0.000 1.187 139 S CB 0.495 63.667 63.200 -0.046 0.000 1.471 139 S HN 0.514 nan 8.310 nan 0.000 0.409 140 H N 1.739 120.832 119.070 0.038 0.000 2.367 140 H HA 0.220 4.776 4.556 0.000 0.000 0.304 140 H C 1.103 176.466 175.328 0.059 0.000 1.023 140 H CA -0.028 56.044 56.048 0.041 0.000 1.342 140 H CB 0.393 30.174 29.762 0.031 0.000 1.486 140 H HN 0.285 nan 8.280 nan 0.000 0.596 141 R N 2.063 122.700 120.500 0.228 0.000 2.427 141 R HA 0.176 4.516 4.340 0.000 0.000 0.262 141 R C 0.486 176.881 176.300 0.158 0.000 0.943 141 R CA -0.076 56.123 56.100 0.166 0.000 1.081 141 R CB 0.513 30.886 30.300 0.122 0.000 1.166 141 R HN 0.041 nan 8.270 nan 0.000 0.534 142 V N -1.691 118.311 119.914 0.146 0.000 2.904 142 V HA 0.313 4.433 4.120 0.000 0.000 0.305 142 V C -1.674 174.512 176.094 0.154 0.000 1.067 142 V CA -1.645 60.735 62.300 0.132 0.000 1.044 142 V CB 1.315 33.196 31.823 0.098 0.000 1.050 142 V HN -0.114 nan 8.190 nan 0.000 0.475 143 P HA 0.212 nan 4.420 nan 0.000 0.210 143 P C 0.714 178.075 177.300 0.102 0.000 1.192 143 P CA 1.518 64.739 63.100 0.202 0.000 0.913 143 P CB -0.437 31.384 31.700 0.201 0.000 0.774 144 G N -0.315 108.528 108.800 0.071 0.000 3.396 144 G HA2 0.043 4.003 3.960 0.000 0.000 0.682 144 G HA3 0.043 4.003 3.960 0.000 0.000 0.682 144 G C -0.146 174.764 174.900 0.016 0.000 0.924 144 G CA -0.240 44.880 45.100 0.034 0.000 0.770 144 G HN 0.444 nan 8.290 nan 0.000 0.484 145 S N -0.195 115.512 115.700 0.013 0.000 3.471 145 S HA -0.193 4.277 4.470 0.000 0.000 0.577 145 S C 1.225 175.834 174.600 0.016 0.000 0.626 145 S CA 1.234 59.438 58.200 0.006 0.000 1.399 145 S CB -1.183 62.012 63.200 -0.008 0.000 0.984 145 S HN 2.169 nan 8.310 nan 0.000 0.905 146 I N 1.835 122.418 120.570 0.021 0.000 4.018 146 I HA 0.595 4.765 4.170 0.000 0.000 0.337 146 I C 0.987 177.121 176.117 0.027 0.000 1.327 146 I CA 0.315 61.634 61.300 0.032 0.000 1.100 146 I CB 0.247 38.267 38.000 0.033 0.000 1.025 146 I HN 0.592 nan 8.210 nan 0.000 0.396 147 G N 1.340 110.150 108.800 0.017 0.000 3.008 147 G HA2 0.364 4.324 3.960 0.000 0.000 0.148 147 G HA3 0.364 4.324 3.960 0.000 0.000 0.148 147 G C -0.196 174.715 174.900 0.019 0.000 1.184 147 G CA 0.653 45.761 45.100 0.014 0.000 1.087 147 G HN 0.232 nan 8.290 nan 0.000 0.602 148 Q N -1.083 118.717 119.800 0.001 0.000 1.841 148 Q HA 0.265 4.605 4.340 0.000 0.000 0.150 148 Q C -0.329 175.666 176.000 -0.008 0.000 0.511 148 Q CA 0.356 56.162 55.803 0.005 0.000 0.798 148 Q CB 0.993 29.744 28.738 0.023 0.000 0.961 148 Q HN 0.651 nan 8.270 nan 0.000 0.280 149 N N -0.424 118.267 118.700 -0.015 0.000 3.217 149 N HA 0.091 4.831 4.740 0.000 0.000 0.236 149 N C -0.161 175.333 175.510 -0.025 0.000 1.136 149 N CA 0.800 53.838 53.050 -0.020 0.000 0.997 149 N CB 1.367 39.847 38.487 -0.011 0.000 1.658 149 N HN 0.362 nan 8.380 nan 0.000 0.527 150 Q N 0.582 120.364 119.800 -0.029 0.000 2.103 150 Q HA -0.388 3.952 4.340 0.000 0.000 0.296 150 Q C 0.860 176.839 176.000 -0.035 0.000 2.494 150 Q CA 3.864 59.649 55.803 -0.029 0.000 0.607 150 Q CB -1.901 26.826 28.738 -0.018 0.000 0.921 150 Q HN 0.802 nan 8.270 nan 0.000 0.683 151 T N 1.403 115.943 114.554 -0.023 0.000 2.527 151 T HA -0.224 4.126 4.350 0.000 0.000 0.258 151 T C -0.875 173.800 174.700 -0.042 0.000 1.175 151 T CA 2.519 64.608 62.100 -0.018 0.000 1.168 151 T CB -1.281 67.589 68.868 0.003 0.000 0.860 151 T HN 0.579 nan 8.240 nan 0.000 0.429 152 P HA 0.065 nan 4.420 nan 0.000 0.213 152 P C 1.187 178.389 177.300 -0.164 0.000 1.170 152 P CA 1.684 64.677 63.100 -0.178 0.000 0.898 152 P CB -0.455 31.069 31.700 -0.294 0.000 0.787 153 G N -0.212 108.511 108.800 -0.129 0.000 2.168 153 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 153 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 153 G C -0.110 174.711 174.900 -0.132 0.000 0.997 153 G CA 0.672 45.711 45.100 -0.102 0.000 0.708 153 G HN 0.675 nan 8.290 nan 0.000 0.520 154 K N -2.130 118.147 120.400 -0.205 0.000 2.589 154 K HA 0.587 4.907 4.320 0.000 0.000 0.265 154 K C -0.664 175.742 176.600 -0.324 0.000 0.935 154 K CA -1.229 54.918 56.287 -0.234 0.000 0.850 154 K CB 1.495 33.851 32.500 -0.241 0.000 1.372 154 K HN 0.271 nan 8.250 nan 0.000 0.420 155 V N 3.310 123.107 119.914 -0.196 0.000 2.470 155 V HA 0.175 4.295 4.120 0.000 0.000 0.276 155 V C 0.042 176.057 176.094 -0.132 0.000 1.040 155 V CA -0.182 62.035 62.300 -0.137 0.000 1.008 155 V CB -0.760 31.038 31.823 -0.043 0.000 0.990 155 V HN 0.541 nan 8.190 nan 0.000 0.477 156 F N 3.818 123.756 119.950 -0.019 0.000 2.589 156 F HA 0.131 4.658 4.527 0.000 0.000 0.352 156 F C 1.259 177.045 175.800 -0.024 0.000 1.168 156 F CA 0.019 58.007 58.000 -0.021 0.000 1.353 156 F CB 0.336 39.319 39.000 -0.028 0.000 1.116 156 F HN 0.318 nan 8.300 nan 0.000 0.608 157 K N 1.821 122.346 120.400 0.208 0.000 2.436 157 K HA 0.232 4.552 4.320 0.000 0.000 0.282 157 K C 0.785 177.433 176.600 0.081 0.000 1.044 157 K CA 0.837 57.189 56.287 0.108 0.000 1.028 157 K CB -0.066 32.485 32.500 0.085 0.000 0.919 157 K HN 0.915 nan 8.250 nan 0.000 0.474 158 G N 2.592 111.414 108.800 0.037 0.000 2.143 158 G HA2 -0.179 3.781 3.960 0.000 0.000 0.175 158 G HA3 -0.179 3.781 3.960 0.000 0.000 0.175 158 G C 0.023 174.870 174.900 -0.088 0.000 1.004 158 G CA -0.488 44.599 45.100 -0.021 0.000 0.671 158 G HN 0.417 nan 8.290 nan 0.000 0.512 159 K N 1.176 121.549 120.400 -0.044 0.000 2.368 159 K HA 0.209 4.529 4.320 0.000 0.000 0.282 159 K C 0.705 177.170 176.600 -0.226 0.000 1.035 159 K CA -0.111 56.121 56.287 -0.091 0.000 0.973 159 K CB 0.435 32.937 32.500 0.003 0.000 0.957 159 K HN 0.385 nan 8.250 nan 0.000 0.474 160 K N 4.722 124.838 120.400 -0.473 0.000 2.378 160 K HA 0.084 4.404 4.320 0.000 0.000 0.288 160 K C 0.404 176.822 176.600 -0.303 0.000 1.057 160 K CA 0.391 56.100 56.287 -0.963 0.000 0.971 160 K CB 0.107 31.540 32.500 -1.778 0.000 0.975 160 K HN 0.501 nan 8.250 nan 0.000 0.475 161 M N 0.534 120.122 119.600 -0.018 0.000 4.182 161 M HA 0.379 4.859 4.480 0.000 0.000 0.491 161 M C -0.950 175.444 176.300 0.157 0.000 2.033 161 M CA -0.673 54.686 55.300 0.099 0.000 0.520 161 M CB 0.955 33.598 32.600 0.071 0.000 2.124 161 M HN 0.573 nan 8.290 nan 0.000 0.543 162 A N 0.068 123.011 122.820 0.205 0.000 2.437 162 A HA 0.308 4.628 4.320 0.000 0.000 0.686 162 A C 0.417 178.065 177.584 0.107 0.000 0.152 162 A CA 0.556 52.676 52.037 0.139 0.000 0.079 162 A CB -1.610 17.469 19.000 0.132 0.000 3.971 162 A HN 2.680 nan 8.150 nan 0.000 0.548 163 G N 0.549 109.378 108.800 0.048 0.000 2.677 163 G HA2 0.597 4.557 3.960 0.000 0.000 0.321 163 G HA3 0.597 4.557 3.960 0.000 0.000 0.321 163 G C -0.421 174.444 174.900 -0.058 0.000 1.449 163 G CA 0.594 45.709 45.100 0.024 0.000 1.064 163 G HN 2.611 nan 8.290 nan 0.000 0.627 164 Q N 0.288 120.038 119.800 -0.083 0.000 2.655 164 Q HA -0.122 4.218 4.340 0.000 0.000 0.153 164 Q C 0.596 176.474 176.000 -0.202 0.000 1.393 164 Q CA 1.994 57.713 55.803 -0.140 0.000 0.622 164 Q CB -0.533 28.164 28.738 -0.068 0.000 0.750 164 Q HN 1.532 nan 8.270 nan 0.000 0.315 165 M N 2.012 121.417 119.600 -0.325 0.000 2.613 165 M HA 0.830 5.310 4.480 0.000 0.000 0.301 165 M C 0.810 176.953 176.300 -0.262 0.000 1.205 165 M CA 0.101 55.205 55.300 -0.326 0.000 0.950 165 M CB 1.381 33.724 32.600 -0.427 0.000 1.585 165 M HN 0.797 nan 8.290 nan 0.000 0.490 166 G N 1.713 110.383 108.800 -0.217 0.000 2.915 166 G HA2 -0.283 3.677 3.960 0.000 0.000 0.337 166 G HA3 -0.283 3.677 3.960 0.000 0.000 0.337 166 G C -0.124 174.708 174.900 -0.114 0.000 1.477 166 G CA 0.182 45.190 45.100 -0.154 0.000 0.916 166 G HN 1.734 nan 8.290 nan 0.000 0.550 167 N N -1.185 117.468 118.700 -0.079 0.000 2.814 167 N HA -0.132 4.608 4.740 0.000 0.000 0.247 167 N C 0.652 176.133 175.510 -0.049 0.000 1.089 167 N CA 2.373 55.391 53.050 -0.054 0.000 0.682 167 N CB -0.881 37.575 38.487 -0.051 0.000 0.970 167 N HN 1.082 nan 8.380 nan 0.000 0.554 168 E N -0.462 119.709 120.200 -0.049 0.000 3.980 168 E HA 0.586 4.936 4.350 0.000 0.000 0.275 168 E C 1.143 177.728 176.600 -0.025 0.000 0.939 168 E CA -0.261 56.114 56.400 -0.042 0.000 1.170 168 E CB 0.663 30.327 29.700 -0.060 0.000 2.606 168 E HN 0.250 nan 8.360 nan 0.000 0.510 169 R N -0.558 119.927 120.500 -0.025 0.000 4.004 169 R HA 0.316 4.657 4.340 0.000 0.000 0.094 169 R C -0.939 175.353 176.300 -0.013 0.000 0.751 169 R CA 0.467 56.561 56.100 -0.010 0.000 0.578 169 R CB 0.251 30.549 30.300 -0.003 0.000 0.697 169 R HN 0.546 nan 8.270 nan 0.000 0.350 170 V N 0.929 120.836 119.914 -0.012 0.000 3.792 170 V HA -0.224 3.896 4.120 0.000 0.000 0.539 170 V C -0.182 175.908 176.094 -0.006 0.000 0.683 170 V CA 1.074 63.367 62.300 -0.012 0.000 2.103 170 V CB -1.816 29.993 31.823 -0.023 0.000 2.498 170 V HN 0.909 nan 8.190 nan 0.000 0.520 171 T N 0.571 115.123 114.554 -0.003 0.000 2.906 171 T HA 0.853 5.203 4.350 0.000 0.000 0.283 171 T C 0.454 175.149 174.700 -0.009 0.000 1.098 171 T CA 0.024 62.123 62.100 -0.000 0.000 0.960 171 T CB 1.710 70.583 68.868 0.008 0.000 1.776 171 T HN 1.975 nan 8.240 nan 0.000 0.594 172 V N 0.092 120.000 119.914 -0.010 0.000 3.486 172 V HA 0.257 4.377 4.120 0.000 0.000 0.335 172 V C 0.515 176.600 176.094 -0.014 0.000 1.506 172 V CA -0.701 61.590 62.300 -0.016 0.000 1.206 172 V CB -0.824 30.985 31.823 -0.024 0.000 1.049 172 V HN 0.888 nan 8.190 nan 0.000 0.502 173 Q N 0.774 120.570 119.800 -0.007 0.000 1.764 173 Q HA -0.374 3.966 4.340 0.000 0.000 0.419 173 Q C 1.809 177.803 176.000 -0.010 0.000 0.871 173 Q CA 1.727 57.527 55.803 -0.004 0.000 0.756 173 Q CB -1.523 27.214 28.738 -0.002 0.000 4.074 173 Q HN 0.487 nan 8.270 nan 0.000 0.739 174 S N 0.721 116.416 115.700 -0.009 0.000 2.399 174 S HA -0.228 4.242 4.470 0.000 0.000 0.235 174 S C 1.594 176.181 174.600 -0.021 0.000 1.063 174 S CA 1.497 59.691 58.200 -0.011 0.000 1.070 174 S CB -0.442 62.753 63.200 -0.009 0.000 0.904 174 S HN 0.336 nan 8.310 nan 0.000 0.456 175 L N 0.220 121.426 121.223 -0.027 0.000 6.281 175 L HA -0.322 4.018 4.340 0.000 0.000 0.054 175 L C 0.062 176.907 176.870 -0.042 0.000 1.615 175 L CA 1.694 56.511 54.840 -0.039 0.000 1.845 175 L CB -0.144 41.883 42.059 -0.053 0.000 2.530 175 L HN 0.443 nan 8.230 nan 0.000 0.970 176 D N -1.404 118.961 120.400 -0.058 0.000 2.334 176 D HA 0.320 4.960 4.640 0.000 0.000 0.182 176 D C -1.051 175.205 176.300 -0.073 0.000 1.157 176 D CA 0.214 54.181 54.000 -0.055 0.000 0.807 176 D CB 0.932 41.707 40.800 -0.042 0.000 2.649 176 D HN 0.505 nan 8.370 nan 0.000 0.494 177 V N 1.175 121.043 119.914 -0.078 0.000 2.716 177 V HA 0.759 4.879 4.120 0.000 0.000 0.304 177 V C 0.268 176.326 176.094 -0.060 0.000 1.053 177 V CA -0.237 62.008 62.300 -0.092 0.000 0.984 177 V CB 1.584 33.334 31.823 -0.122 0.000 1.021 177 V HN 0.379 nan 8.190 nan 0.000 0.467 178 V N 2.737 122.616 119.914 -0.059 0.000 3.001 178 V HA 0.393 4.513 4.120 0.000 0.000 0.228 178 V C 1.044 177.120 176.094 -0.029 0.000 1.204 178 V CA 0.368 62.644 62.300 -0.040 0.000 1.247 178 V CB 0.190 31.986 31.823 -0.044 0.000 1.093 178 V HN 0.921 nan 8.190 nan 0.000 0.504 179 R N -0.406 120.074 120.500 -0.033 0.000 2.854 179 R HA 0.775 5.115 4.340 0.000 0.000 0.271 179 R C -1.692 174.597 176.300 -0.018 0.000 0.996 179 R CA -0.478 55.610 56.100 -0.019 0.000 0.961 179 R CB 2.622 32.912 30.300 -0.017 0.000 1.182 179 R HN 0.128 nan 8.270 nan 0.000 0.479 180 V N 1.454 121.370 119.914 0.003 0.000 2.668 180 V HA 0.290 4.410 4.120 0.000 0.000 0.304 180 V C -1.289 174.819 176.094 0.024 0.000 1.071 180 V CA -0.891 61.422 62.300 0.022 0.000 0.894 180 V CB 2.186 34.048 31.823 0.065 0.000 1.008 180 V HN 0.738 nan 8.190 nan 0.000 0.425 181 D N 3.862 124.275 120.400 0.022 0.000 2.378 181 D HA 0.379 5.019 4.640 0.000 0.000 0.265 181 D C 0.725 177.035 176.300 0.017 0.000 1.229 181 D CA -0.250 53.759 54.000 0.015 0.000 0.914 181 D CB 1.987 42.791 40.800 0.006 0.000 1.140 181 D HN 0.668 nan 8.370 nan 0.000 0.516 182 A N 1.541 124.372 122.820 0.019 0.000 2.258 182 A HA -0.058 4.263 4.320 0.000 0.000 0.206 182 A C 1.462 179.050 177.584 0.008 0.000 1.222 182 A CA 0.854 52.899 52.037 0.014 0.000 0.822 182 A CB 0.056 19.062 19.000 0.009 0.000 0.804 182 A HN 0.228 nan 8.150 nan 0.000 0.483 183 E N 0.323 120.528 120.200 0.007 0.000 2.075 183 E HA -0.012 4.338 4.350 0.000 0.000 0.190 183 E C 1.302 177.904 176.600 0.004 0.000 0.969 183 E CA 1.229 57.632 56.400 0.005 0.000 0.815 183 E CB -0.027 29.676 29.700 0.005 0.000 0.776 183 E HN 0.750 nan 8.360 nan 0.000 0.457 184 R N 0.499 121.001 120.500 0.004 0.000 2.834 184 R HA 0.368 4.708 4.340 0.000 0.000 0.362 184 R C -0.630 175.671 176.300 0.001 0.000 1.147 184 R CA -0.573 55.528 56.100 0.002 0.000 1.125 184 R CB -0.371 29.930 30.300 0.001 0.000 1.361 184 R HN -0.168 nan 8.270 nan 0.000 0.598 185 N N 0.705 119.408 118.700 0.004 0.000 2.714 185 N HA -0.185 4.555 4.740 0.000 0.000 0.253 185 N C -1.363 174.147 175.510 0.001 0.000 1.024 185 N CA 0.867 53.919 53.050 0.004 0.000 0.726 185 N CB -0.701 37.786 38.487 0.000 0.000 0.908 185 N HN 0.350 nan 8.380 nan 0.000 0.542 186 L N 0.479 121.704 121.223 0.003 0.000 2.385 186 L HA 0.616 4.956 4.340 0.000 0.000 0.273 186 L C -0.429 176.436 176.870 -0.009 0.000 0.990 186 L CA -0.777 54.058 54.840 -0.008 0.000 0.821 186 L CB 1.836 43.888 42.059 -0.012 0.000 1.279 186 L HN 0.240 nan 8.230 nan 0.000 0.412 187 L N 4.392 125.592 121.223 -0.038 0.000 2.346 187 L HA 0.713 5.053 4.340 0.000 0.000 0.274 187 L C -1.497 175.316 176.870 -0.094 0.000 1.007 187 L CA -0.305 54.486 54.840 -0.081 0.000 0.818 187 L CB 1.728 43.686 42.059 -0.169 0.000 1.284 187 L HN 0.437 nan 8.230 nan 0.000 0.424 188 L N 5.112 126.276 121.223 -0.099 0.000 2.365 188 L HA 0.761 5.101 4.340 0.000 0.000 0.273 188 L C -1.115 175.689 176.870 -0.111 0.000 1.000 188 L CA -1.089 53.697 54.840 -0.090 0.000 0.819 188 L CB 2.125 44.145 42.059 -0.064 0.000 1.284 188 L HN 0.501 nan 8.230 nan 0.000 0.418 189 V N 0.286 120.138 119.914 -0.104 0.000 2.577 189 V HA 0.394 4.514 4.120 0.000 0.000 0.303 189 V C -0.328 175.718 176.094 -0.080 0.000 1.042 189 V CA -1.090 61.147 62.300 -0.104 0.000 0.872 189 V CB 1.474 33.224 31.823 -0.120 0.000 0.998 189 V HN 0.745 nan 8.190 nan 0.000 0.423 190 K N 3.668 124.025 120.400 -0.071 0.000 2.402 190 K HA 0.579 4.899 4.320 0.000 0.000 0.285 190 K C 0.405 176.971 176.600 -0.057 0.000 1.054 190 K CA 1.264 57.513 56.287 -0.062 0.000 1.001 190 K CB -0.128 32.340 32.500 -0.054 0.000 0.946 190 K HN 1.851 nan 8.250 nan 0.000 0.473 191 G N 2.045 110.812 108.800 -0.056 0.000 2.479 191 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 191 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 191 G C -1.127 173.745 174.900 -0.048 0.000 1.295 191 G CA -0.622 44.449 45.100 -0.049 0.000 0.922 191 G HN 0.805 nan 8.290 nan 0.000 0.582 192 A N -0.713 122.083 122.820 -0.041 0.000 2.366 192 A HA 0.852 5.172 4.320 0.000 0.000 0.272 192 A C 0.716 178.277 177.584 -0.038 0.000 1.135 192 A CA 0.401 52.415 52.037 -0.039 0.000 0.804 192 A CB 0.787 19.767 19.000 -0.034 0.000 1.064 192 A HN 2.403 nan 8.150 nan 0.000 0.499 193 V N 1.619 121.511 119.914 -0.038 0.000 2.864 193 V HA 0.752 4.872 4.120 0.000 0.000 0.314 193 V C -2.177 173.899 176.094 -0.031 0.000 1.073 193 V CA -1.911 60.367 62.300 -0.036 0.000 0.956 193 V CB 1.483 33.282 31.823 -0.041 0.000 1.023 193 V HN 0.806 nan 8.190 nan 0.000 0.435 194 P HA 0.152 nan 4.420 nan 0.000 0.299 194 P C 0.913 178.201 177.300 -0.020 0.000 1.423 194 P CA 1.428 64.513 63.100 -0.025 0.000 0.867 194 P CB -0.543 31.144 31.700 -0.021 0.000 1.610 195 G N -0.630 108.161 108.800 -0.015 0.000 2.591 195 G HA2 0.084 4.044 3.960 0.000 0.000 0.278 195 G HA3 0.084 4.044 3.960 0.000 0.000 0.278 195 G C -0.372 174.522 174.900 -0.011 0.000 1.293 195 G CA 0.338 45.433 45.100 -0.008 0.000 0.930 195 G HN 0.962 nan 8.290 nan 0.000 0.562 196 A N -1.950 120.867 122.820 -0.006 0.000 2.741 196 A HA 0.731 5.051 4.320 0.000 0.000 0.298 196 A C 0.436 178.018 177.584 -0.004 0.000 1.153 196 A CA 1.023 53.056 52.037 -0.007 0.000 0.816 196 A CB 0.173 19.170 19.000 -0.005 0.000 1.396 196 A HN 2.325 nan 8.150 nan 0.000 0.407 197 T N 1.339 115.888 114.554 -0.008 0.000 2.817 197 T HA 0.002 4.352 4.350 0.000 0.000 0.463 197 T C 1.496 176.195 174.700 -0.002 0.000 0.778 197 T CA 2.439 64.535 62.100 -0.008 0.000 2.609 197 T CB -1.138 67.726 68.868 -0.008 0.000 1.527 197 T HN 2.392 nan 8.240 nan 0.000 0.470 198 G N 0.421 109.221 108.800 -0.001 0.000 3.675 198 G HA2 0.029 3.989 3.960 0.000 0.000 0.206 198 G HA3 0.029 3.989 3.960 0.000 0.000 0.206 198 G C 0.390 175.299 174.900 0.014 0.000 1.086 198 G CA 0.241 45.345 45.100 0.007 0.000 0.894 198 G HN 1.429 nan 8.290 nan 0.000 0.412 199 S N 1.192 116.901 115.700 0.016 0.000 2.580 199 S HA 0.403 4.873 4.470 0.000 0.000 0.261 199 S C -0.263 174.352 174.600 0.024 0.000 1.366 199 S CA 0.397 58.615 58.200 0.029 0.000 0.996 199 S CB 0.946 64.161 63.200 0.026 0.000 0.902 199 S HN 0.266 nan 8.310 nan 0.000 0.566 200 D N 0.614 121.043 120.400 0.048 0.000 2.283 200 D HA 0.532 5.172 4.640 0.000 0.000 0.248 200 D C -0.339 175.959 176.300 -0.002 0.000 1.072 200 D CA -0.114 53.895 54.000 0.014 0.000 0.929 200 D CB 0.805 41.645 40.800 0.067 0.000 1.182 200 D HN 0.505 nan 8.370 nan 0.000 0.433 201 L N 1.405 122.596 121.223 -0.054 0.000 2.408 201 L HA 0.448 4.788 4.340 0.000 0.000 0.268 201 L C -0.687 176.157 176.870 -0.043 0.000 0.986 201 L CA -1.012 53.808 54.840 -0.034 0.000 0.820 201 L CB 1.776 43.813 42.059 -0.038 0.000 1.303 201 L HN 0.112 nan 8.230 nan 0.000 0.411 202 I N 3.332 123.911 120.570 0.015 0.000 2.306 202 I HA 0.296 4.466 4.170 0.000 0.000 0.288 202 I C -0.024 176.159 176.117 0.109 0.000 1.036 202 I CA -0.193 61.164 61.300 0.096 0.000 1.221 202 I CB 1.518 39.596 38.000 0.132 0.000 1.385 202 I HN 0.237 nan 8.210 nan 0.000 0.472 203 V N 7.429 127.405 119.914 0.104 0.000 2.483 203 V HA 0.664 4.784 4.120 0.000 0.000 0.295 203 V C -0.539 175.630 176.094 0.124 0.000 1.035 203 V CA -0.296 62.029 62.300 0.042 0.000 0.896 203 V CB 1.504 33.269 31.823 -0.097 0.000 0.986 203 V HN 0.729 nan 8.190 nan 0.000 0.447 204 K N 7.408 127.872 120.400 0.107 0.000 2.550 204 K HA 0.472 4.792 4.320 0.000 0.000 0.252 204 K C -3.079 173.601 176.600 0.134 0.000 0.943 204 K CA -1.925 54.452 56.287 0.150 0.000 0.806 204 K CB 2.711 35.295 32.500 0.140 0.000 1.289 204 K HN 0.430 nan 8.250 nan 0.000 0.435 205 P HA -0.110 nan 4.420 nan 0.000 0.259 205 P C -0.391 176.948 177.300 0.066 0.000 1.163 205 P CA 0.314 63.493 63.100 0.132 0.000 0.760 205 P CB 0.133 31.897 31.700 0.106 0.000 0.762 206 A N 4.174 127.019 122.820 0.041 0.000 2.531 206 A HA 0.085 4.405 4.320 0.000 0.000 0.236 206 A C 1.610 179.209 177.584 0.024 0.000 1.062 206 A CA -0.190 51.862 52.037 0.024 0.000 0.760 206 A CB -0.159 18.846 19.000 0.009 0.000 0.995 206 A HN 0.406 nan 8.150 nan 0.000 0.501 207 V N 2.886 122.813 119.914 0.022 0.000 2.256 207 V HA -0.142 3.978 4.120 0.000 0.000 0.240 207 V C 2.402 178.504 176.094 0.014 0.000 1.036 207 V CA 2.173 64.485 62.300 0.019 0.000 1.008 207 V CB -0.975 30.860 31.823 0.020 0.000 0.648 207 V HN 0.933 nan 8.190 nan 0.000 0.453 208 K N 0.424 120.830 120.400 0.011 0.000 1.987 208 K HA 0.170 4.490 4.320 0.000 0.000 0.216 208 K C 0.651 177.255 176.600 0.007 0.000 1.051 208 K CA 1.523 57.815 56.287 0.007 0.000 0.942 208 K CB -0.428 32.075 32.500 0.005 0.000 0.722 208 K HN 0.740 nan 8.250 nan 0.000 0.444 209 A N 0.000 122.823 122.820 0.006 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.040 52.037 0.005 0.000 0.836 209 A CB 0.000 19.003 19.000 0.005 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486