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 1br4_1_H DATA FIRST_RESID 3 DATA SEQUENCE FSEEQTAEFK EAFQLFDRTG DGKILYSQCG DVMRALGQNP TNAEVMKVLG DATA SEQUENCE NPKSDEMNLK TLKFEQFLPM MQTIAKNKDQ GCFEDYVEGL RVFDKEGNGT DATA SEQUENCE VMGAEIRHVL VTLGEKMTEE EVEQLVAGHE DSNGCINYEE LVRMVLSG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.696 175.800 -0.173 0.000 0.967 3 F CA 0.000 57.877 58.000 -0.205 0.000 1.383 3 F CB 0.000 38.713 39.000 -0.478 0.000 1.145 4 S N 0.951 116.714 115.700 0.104 0.000 2.593 4 S HA 0.215 4.686 4.470 0.001 0.000 0.269 4 S C 1.101 175.701 174.600 0.001 0.000 1.334 4 S CA 0.182 58.409 58.200 0.045 0.000 1.015 4 S CB 1.344 64.583 63.200 0.065 0.000 0.912 4 S HN 0.748 nan 8.310 nan 0.000 0.541 5 E N 1.102 121.312 120.200 0.016 0.000 2.106 5 E HA -0.141 4.209 4.350 0.001 0.000 0.192 5 E C 1.936 178.557 176.600 0.036 0.000 0.984 5 E CA 1.837 58.249 56.400 0.020 0.000 0.806 5 E CB -0.238 29.475 29.700 0.023 0.000 0.750 5 E HN 0.825 nan 8.360 nan 0.000 0.458 6 E N 0.358 120.584 120.200 0.043 0.000 2.072 6 E HA -0.269 4.081 4.350 0.001 0.000 0.190 6 E C 2.048 178.700 176.600 0.086 0.000 0.982 6 E CA 1.457 57.891 56.400 0.056 0.000 0.803 6 E CB -0.181 29.550 29.700 0.052 0.000 0.755 6 E HN 0.540 nan 8.360 nan 0.000 0.453 7 Q N -0.179 119.680 119.800 0.097 0.000 2.187 7 Q HA -0.014 4.326 4.340 0.001 0.000 0.199 7 Q C 1.868 178.033 176.000 0.276 0.000 0.957 7 Q CA 1.530 57.457 55.803 0.206 0.000 0.857 7 Q CB -0.229 28.641 28.738 0.220 0.000 0.929 7 Q HN 0.030 nan 8.270 nan 0.000 0.453 8 T N 0.830 115.342 114.554 -0.070 0.000 2.867 8 T HA 0.016 4.367 4.350 0.001 0.000 0.268 8 T C 1.857 176.676 174.700 0.199 0.000 1.057 8 T CA 1.084 63.077 62.100 -0.178 0.000 1.136 8 T CB -0.191 68.605 68.868 -0.120 0.000 0.874 8 T HN 0.514 nan 8.240 nan 0.000 0.466 9 A N 1.329 124.241 122.820 0.154 0.000 1.897 9 A HA -0.038 4.283 4.320 0.001 0.000 0.215 9 A C 2.150 179.791 177.584 0.096 0.000 1.181 9 A CA 1.422 53.535 52.037 0.127 0.000 0.620 9 A CB -0.438 18.610 19.000 0.080 0.000 0.821 9 A HN 0.433 nan 8.150 nan 0.000 0.443 10 E N -1.086 119.197 120.200 0.139 0.000 2.150 10 E HA -0.084 4.266 4.350 0.001 0.000 0.193 10 E C 1.466 178.100 176.600 0.057 0.000 0.985 10 E CA 0.871 57.317 56.400 0.077 0.000 0.814 10 E CB -0.270 29.481 29.700 0.084 0.000 0.752 10 E HN 0.618 nan 8.360 nan 0.000 0.466 11 F N 1.645 121.551 119.950 -0.074 0.000 2.095 11 F HA -0.219 4.308 4.527 0.000 0.000 0.298 11 F C 1.948 177.566 175.800 -0.304 0.000 1.104 11 F CA 1.473 59.439 58.000 -0.055 0.000 1.232 11 F CB -0.317 38.752 39.000 0.114 0.000 0.987 11 F HN -0.019 nan 8.300 nan 0.000 0.475 12 K N 0.229 120.342 120.400 -0.480 0.000 2.026 12 K HA -0.186 4.134 4.320 0.001 0.000 0.208 12 K C 1.768 178.009 176.600 -0.598 0.000 1.048 12 K CA 1.842 57.226 56.287 -1.506 0.000 0.929 12 K CB -0.745 31.176 32.500 -0.965 0.000 0.713 12 K HN 0.332 nan 8.250 nan 0.000 0.439 13 E N 1.652 121.684 120.200 -0.281 0.000 2.033 13 E HA -0.226 4.124 4.350 0.001 0.000 0.199 13 E C 2.340 178.857 176.600 -0.139 0.000 1.011 13 E CA 1.326 57.632 56.400 -0.158 0.000 0.815 13 E CB -0.400 29.238 29.700 -0.104 0.000 0.755 13 E HN 0.432 nan 8.360 nan 0.000 0.451 14 A N 1.029 123.768 122.820 -0.136 0.000 1.978 14 A HA -0.201 4.120 4.320 0.001 0.000 0.220 14 A C 1.981 179.550 177.584 -0.025 0.000 1.170 14 A CA 1.326 53.294 52.037 -0.115 0.000 0.636 14 A CB -0.694 18.233 19.000 -0.121 0.000 0.810 14 A HN 0.343 nan 8.150 nan 0.000 0.448 15 F N 0.981 120.801 119.950 -0.217 0.000 2.128 15 F HA -0.125 4.403 4.527 0.000 0.000 0.295 15 F C 2.465 178.204 175.800 -0.102 0.000 1.100 15 F CA 1.895 59.775 58.000 -0.199 0.000 1.260 15 F CB -0.282 38.486 39.000 -0.387 0.000 1.009 15 F HN 0.342 nan 8.300 nan 0.000 0.476 16 Q N 0.240 120.155 119.800 0.192 0.000 2.436 16 Q HA -0.085 4.255 4.340 0.001 0.000 0.209 16 Q C 1.954 177.933 176.000 -0.035 0.000 0.965 16 Q CA 0.885 56.767 55.803 0.130 0.000 0.910 16 Q CB -0.547 28.244 28.738 0.089 0.000 0.980 16 Q HN 0.500 nan 8.270 nan 0.000 0.491 17 L N -0.696 120.456 121.223 -0.118 0.000 2.552 17 L HA 0.145 4.486 4.340 0.001 0.000 0.227 17 L C -0.020 176.647 176.870 -0.338 0.000 1.146 17 L CA 0.873 55.575 54.840 -0.230 0.000 0.858 17 L CB -0.039 41.838 42.059 -0.303 0.000 0.969 17 L HN -0.102 nan 8.230 nan 0.000 0.451 18 F N 1.498 121.308 119.950 -0.234 0.000 2.344 18 F HA 0.476 5.003 4.527 0.000 0.000 0.344 18 F C -0.366 175.275 175.800 -0.265 0.000 1.140 18 F CA -0.930 56.904 58.000 -0.276 0.000 1.256 18 F CB -0.002 38.746 39.000 -0.419 0.000 1.573 18 F HN 0.009 nan 8.300 nan 0.000 0.547 19 D N 1.185 121.585 120.400 -0.001 0.000 2.474 19 D HA 0.053 4.693 4.640 0.001 0.000 0.199 19 D C 0.602 176.898 176.300 -0.006 0.000 1.151 19 D CA -0.309 53.689 54.000 -0.004 0.000 0.785 19 D CB 1.247 42.046 40.800 -0.002 0.000 2.567 19 D HN 0.338 nan 8.370 nan 0.000 0.491 20 R N 1.411 121.913 120.500 0.003 0.000 2.107 20 R HA -0.058 4.282 4.340 0.001 0.000 0.223 20 R C 1.360 177.661 176.300 0.001 0.000 1.138 20 R CA 1.649 57.748 56.100 -0.002 0.000 0.900 20 R CB -1.730 28.573 30.300 0.004 0.000 0.814 20 R HN 0.478 nan 8.270 nan 0.000 0.437 21 T N -1.115 113.445 114.554 0.010 0.000 2.700 21 T HA 0.141 4.491 4.350 0.001 0.000 0.226 21 T C 1.664 176.375 174.700 0.019 0.000 1.209 21 T CA 0.933 63.041 62.100 0.014 0.000 1.755 21 T CB -0.634 68.246 68.868 0.019 0.000 1.080 21 T HN 0.610 nan 8.240 nan 0.000 0.380 22 G N -0.512 108.306 108.800 0.031 0.000 4.496 22 G HA2 0.130 4.091 3.960 0.001 0.000 0.211 22 G HA3 0.130 4.091 3.960 0.001 0.000 0.211 22 G C 0.318 175.255 174.900 0.063 0.000 0.831 22 G CA 0.043 45.168 45.100 0.042 0.000 0.815 22 G HN 0.373 nan 8.290 nan 0.000 0.528 23 D N 1.275 121.716 120.400 0.068 0.000 2.393 23 D HA 0.052 4.692 4.640 0.001 0.000 0.220 23 D C 2.128 178.500 176.300 0.121 0.000 0.974 23 D CA 1.797 55.846 54.000 0.082 0.000 0.931 23 D CB -0.251 40.597 40.800 0.079 0.000 0.889 23 D HN 0.843 nan 8.370 nan 0.000 0.512 24 G N 0.570 109.458 108.800 0.147 0.000 2.198 24 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 24 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 24 G C 0.142 175.260 174.900 0.363 0.000 1.025 24 G CA 0.391 45.633 45.100 0.238 0.000 0.769 24 G HN 0.350 nan 8.290 nan 0.000 0.507 25 K N -0.670 119.893 120.400 0.271 0.000 2.292 25 K HA 0.646 4.966 4.320 0.001 0.000 0.257 25 K C -0.282 176.428 176.600 0.184 0.000 0.940 25 K CA -1.041 55.424 56.287 0.296 0.000 0.811 25 K CB 1.668 34.286 32.500 0.196 0.000 1.120 25 K HN 0.067 nan 8.250 nan 0.000 0.428 26 I N 3.798 124.490 120.570 0.204 0.000 2.352 26 I HA 0.128 4.298 4.170 0.001 0.000 0.290 26 I C -0.083 176.088 176.117 0.089 0.000 1.036 26 I CA -0.309 60.943 61.300 -0.080 0.000 1.336 26 I CB 0.541 38.338 38.000 -0.339 0.000 1.407 26 I HN 0.559 nan 8.210 nan 0.000 0.497 27 L N 6.476 127.726 121.223 0.045 0.000 2.516 27 L HA -0.153 4.187 4.340 0.001 0.000 0.288 27 L C 0.780 177.755 176.870 0.174 0.000 1.246 27 L CA 0.404 55.309 54.840 0.110 0.000 0.844 27 L CB 0.380 42.474 42.059 0.059 0.000 1.106 27 L HN 0.605 nan 8.230 nan 0.000 0.509 28 Y N 0.722 121.045 120.300 0.039 0.000 2.224 28 Y HA -0.263 4.288 4.550 0.001 0.000 0.289 28 Y C 2.637 178.553 175.900 0.026 0.000 1.146 28 Y CA 1.789 59.917 58.100 0.046 0.000 1.182 28 Y CB -0.194 38.289 38.460 0.039 0.000 0.983 28 Y HN 0.805 nan 8.280 nan 0.000 0.524 29 S N -1.070 114.700 115.700 0.118 0.000 2.395 29 S HA -0.152 4.318 4.470 0.001 0.000 0.225 29 S C 1.489 176.072 174.600 -0.027 0.000 1.027 29 S CA 0.476 58.696 58.200 0.033 0.000 0.965 29 S CB -0.487 62.737 63.200 0.041 0.000 0.812 29 S HN 0.460 nan 8.310 nan 0.000 0.482 30 Q N 0.566 120.345 119.800 -0.034 0.000 2.903 30 Q HA 0.168 4.509 4.340 0.001 0.000 0.295 30 Q C 0.708 176.587 176.000 -0.201 0.000 1.157 30 Q CA -0.079 55.650 55.803 -0.123 0.000 0.930 30 Q CB -0.434 28.245 28.738 -0.098 0.000 1.571 30 Q HN 0.694 nan 8.270 nan 0.000 0.440 31 C N -2.074 117.145 119.300 -0.134 0.000 2.683 31 C HA 0.306 4.766 4.460 0.001 0.000 0.491 31 C C 2.300 177.268 174.990 -0.036 0.000 1.342 31 C CA 0.785 59.788 59.018 -0.025 0.000 2.476 31 C CB -0.301 27.456 27.740 0.029 0.000 3.150 31 C HN 0.734 nan 8.230 nan 0.000 0.551 32 G N 1.627 110.379 108.800 -0.081 0.000 2.514 32 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 32 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 32 G C 1.148 175.991 174.900 -0.095 0.000 1.198 32 G CA 1.686 46.748 45.100 -0.064 0.000 0.780 32 G HN 0.679 nan 8.290 nan 0.000 0.565 33 D N 0.498 120.787 120.400 -0.185 0.000 2.178 33 D HA -0.108 4.532 4.640 0.001 0.000 0.201 33 D C 2.719 178.799 176.300 -0.368 0.000 0.980 33 D CA 1.108 54.979 54.000 -0.214 0.000 0.842 33 D CB -0.606 40.065 40.800 -0.215 0.000 0.948 33 D HN 0.294 nan 8.370 nan 0.000 0.472 34 V N 1.614 121.103 119.914 -0.709 0.000 2.343 34 V HA -0.251 3.869 4.120 0.001 0.000 0.247 34 V C 2.648 178.695 176.094 -0.078 0.000 1.051 34 V CA 1.401 63.250 62.300 -0.752 0.000 1.036 34 V CB -0.521 30.812 31.823 -0.818 0.000 0.654 34 V HN 0.188 nan 8.190 nan 0.000 0.451 35 M N -0.443 119.226 119.600 0.115 0.000 2.099 35 M HA -0.147 4.334 4.480 0.001 0.000 0.262 35 M C 2.498 178.860 176.300 0.104 0.000 1.067 35 M CA 1.794 57.233 55.300 0.232 0.000 1.124 35 M CB -0.653 32.062 32.600 0.193 0.000 1.353 35 M HN 0.179 nan 8.290 nan 0.000 0.410 36 R N 0.689 121.219 120.500 0.049 0.000 2.081 36 R HA -0.069 4.271 4.340 0.001 0.000 0.235 36 R C 2.441 178.766 176.300 0.042 0.000 1.131 36 R CA 1.632 57.756 56.100 0.040 0.000 0.960 36 R CB -0.669 29.645 30.300 0.023 0.000 0.856 36 R HN 0.415 nan 8.270 nan 0.000 0.436 37 A N 0.767 123.625 122.820 0.064 0.000 1.986 37 A HA -0.146 4.174 4.320 0.001 0.000 0.220 37 A C 1.855 179.442 177.584 0.004 0.000 1.171 37 A CA 1.265 53.356 52.037 0.090 0.000 0.640 37 A CB -0.471 18.695 19.000 0.277 0.000 0.811 37 A HN 0.230 nan 8.150 nan 0.000 0.451 38 L N -0.686 120.519 121.223 -0.031 0.000 2.675 38 L HA 0.202 4.542 4.340 0.001 0.000 0.239 38 L C 1.423 178.222 176.870 -0.118 0.000 1.151 38 L CA 0.573 55.304 54.840 -0.181 0.000 0.905 38 L CB -0.304 41.604 42.059 -0.252 0.000 1.057 38 L HN 0.573 nan 8.230 nan 0.000 0.435 39 G N -0.296 108.486 108.800 -0.030 0.000 2.182 39 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 39 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 39 G C -0.065 174.866 174.900 0.052 0.000 1.042 39 G CA -0.228 44.879 45.100 0.011 0.000 0.775 39 G HN 0.330 nan 8.290 nan 0.000 0.501 40 Q N -0.132 119.705 119.800 0.062 0.000 2.309 40 Q HA 0.604 4.944 4.340 0.001 0.000 0.264 40 Q C 0.349 176.389 176.000 0.066 0.000 1.008 40 Q CA -0.751 55.104 55.803 0.086 0.000 0.853 40 Q CB 0.830 29.639 28.738 0.117 0.000 1.314 40 Q HN 0.194 nan 8.270 nan 0.000 0.448 41 N N 3.486 122.226 118.700 0.067 0.000 2.635 41 N HA 0.241 4.981 4.740 0.001 0.000 0.307 41 N C -2.363 173.177 175.510 0.049 0.000 1.433 41 N CA -0.970 52.114 53.050 0.056 0.000 0.973 41 N CB 0.755 39.282 38.487 0.066 0.000 1.304 41 N HN 0.394 nan 8.380 nan 0.000 0.507 42 P HA 0.009 nan 4.420 nan 0.000 0.268 42 P C 0.682 177.993 177.300 0.020 0.000 1.204 42 P CA 0.123 63.241 63.100 0.029 0.000 0.768 42 P CB 0.422 32.133 31.700 0.019 0.000 0.842 43 T N -0.632 113.933 114.554 0.018 0.000 2.802 43 T HA 0.047 4.397 4.350 0.001 0.000 0.305 43 T C 0.978 175.679 174.700 0.002 0.000 1.053 43 T CA -0.351 61.757 62.100 0.014 0.000 1.058 43 T CB 0.107 68.984 68.868 0.016 0.000 0.988 43 T HN 0.153 nan 8.240 nan 0.000 0.539 44 N N 0.309 119.008 118.700 -0.000 0.000 2.485 44 N HA 0.267 5.007 4.740 0.001 0.000 0.199 44 N C 1.022 176.527 175.510 -0.008 0.000 1.236 44 N CA 0.499 53.544 53.050 -0.007 0.000 0.852 44 N CB -0.444 38.039 38.487 -0.007 0.000 1.018 44 N HN 0.718 nan 8.380 nan 0.000 0.457 45 A N -0.290 122.526 122.820 -0.006 0.000 2.016 45 A HA 0.162 4.482 4.320 0.001 0.000 0.202 45 A C 1.793 179.370 177.584 -0.012 0.000 1.632 45 A CA 0.118 52.151 52.037 -0.006 0.000 0.891 45 A CB -0.109 18.890 19.000 -0.001 0.000 1.103 45 A HN 0.229 nan 8.150 nan 0.000 0.547 46 E N 0.691 120.884 120.200 -0.012 0.000 2.065 46 E HA -0.242 4.109 4.350 0.001 0.000 0.201 46 E C 1.994 178.573 176.600 -0.035 0.000 1.016 46 E CA 2.378 58.767 56.400 -0.019 0.000 0.818 46 E CB -0.668 29.024 29.700 -0.013 0.000 0.749 46 E HN 0.538 nan 8.360 nan 0.000 0.453 47 V N -0.506 119.383 119.914 -0.041 0.000 2.282 47 V HA -0.324 3.796 4.120 0.001 0.000 0.249 47 V C 2.289 178.338 176.094 -0.076 0.000 1.057 47 V CA 2.004 64.263 62.300 -0.068 0.000 1.032 47 V CB -0.636 31.150 31.823 -0.062 0.000 0.645 47 V HN 0.170 nan 8.190 nan 0.000 0.447 48 M N 1.286 120.857 119.600 -0.047 0.000 2.117 48 M HA -0.087 4.393 4.480 0.001 0.000 0.262 48 M C 2.196 178.484 176.300 -0.020 0.000 1.065 48 M CA 2.258 57.540 55.300 -0.030 0.000 1.114 48 M CB -1.044 31.550 32.600 -0.010 0.000 1.361 48 M HN 0.661 nan 8.290 nan 0.000 0.408 49 K N -0.842 119.545 120.400 -0.021 0.000 2.063 49 K HA -0.091 4.229 4.320 0.001 0.000 0.208 49 K C 1.300 177.888 176.600 -0.020 0.000 1.048 49 K CA 1.874 58.153 56.287 -0.015 0.000 0.928 49 K CB -0.555 31.935 32.500 -0.016 0.000 0.713 49 K HN 0.234 nan 8.250 nan 0.000 0.442 50 V N 1.234 121.123 119.914 -0.042 0.000 3.217 50 V HA -0.016 4.104 4.120 0.001 0.000 0.264 50 V C 1.813 177.874 176.094 -0.055 0.000 1.135 50 V CA 0.839 63.106 62.300 -0.055 0.000 1.142 50 V CB -0.318 31.451 31.823 -0.089 0.000 0.754 50 V HN 0.343 nan 8.190 nan 0.000 0.484 51 L N 0.584 121.774 121.223 -0.054 0.000 2.611 51 L HA 0.291 4.631 4.340 0.001 0.000 0.229 51 L C 1.857 178.794 176.870 0.113 0.000 1.137 51 L CA 0.848 55.667 54.840 -0.035 0.000 0.901 51 L CB -0.374 41.608 42.059 -0.129 0.000 1.098 51 L HN 0.547 nan 8.230 nan 0.000 0.456 52 G N 0.799 109.638 108.800 0.065 0.000 2.196 52 G HA2 -0.364 3.597 3.960 0.001 0.000 0.268 52 G HA3 -0.364 3.597 3.960 0.001 0.000 0.268 52 G C 0.467 175.406 174.900 0.066 0.000 0.975 52 G CA 0.373 45.515 45.100 0.069 0.000 0.648 52 G HN 0.628 nan 8.290 nan 0.000 0.538 53 N N -1.082 117.661 118.700 0.072 0.000 2.858 53 N HA -0.107 4.633 4.740 0.001 0.000 0.247 53 N C -2.192 173.369 175.510 0.086 0.000 1.092 53 N CA 0.748 53.834 53.050 0.061 0.000 0.675 53 N CB -1.171 37.338 38.487 0.037 0.000 0.959 53 N HN 0.537 nan 8.380 nan 0.000 0.558 54 P HA 0.098 nan 4.420 nan 0.000 0.272 54 P C 0.322 177.680 177.300 0.096 0.000 1.248 54 P CA 0.257 63.444 63.100 0.145 0.000 0.799 54 P CB 0.790 32.665 31.700 0.292 0.000 0.997 55 K N 0.148 120.587 120.400 0.065 0.000 2.123 55 K HA 0.161 4.481 4.320 0.001 0.000 0.259 55 K C 1.574 178.204 176.600 0.050 0.000 0.960 55 K CA -0.111 56.203 56.287 0.045 0.000 0.872 55 K CB 1.328 33.842 32.500 0.025 0.000 1.079 55 K HN 0.543 nan 8.250 nan 0.000 0.440 56 S N 1.716 117.441 115.700 0.041 0.000 2.389 56 S HA -0.254 4.216 4.470 0.001 0.000 0.231 56 S C 1.134 175.755 174.600 0.034 0.000 1.052 56 S CA 2.176 60.400 58.200 0.039 0.000 1.053 56 S CB -0.368 62.848 63.200 0.026 0.000 0.886 56 S HN 0.709 nan 8.310 nan 0.000 0.456 57 D N 2.585 122.999 120.400 0.023 0.000 2.084 57 D HA -0.214 4.426 4.640 0.001 0.000 0.194 57 D C 1.996 178.303 176.300 0.011 0.000 0.990 57 D CA 1.636 55.645 54.000 0.014 0.000 0.826 57 D CB -0.765 40.039 40.800 0.007 0.000 0.971 57 D HN 0.834 nan 8.370 nan 0.000 0.453 58 E N 0.360 120.563 120.200 0.005 0.000 2.274 58 E HA -0.059 4.291 4.350 0.001 0.000 0.194 58 E C 2.252 178.846 176.600 -0.010 0.000 0.996 58 E CA 0.336 56.721 56.400 -0.025 0.000 0.840 58 E CB -0.289 29.380 29.700 -0.052 0.000 0.772 58 E HN 0.252 nan 8.360 nan 0.000 0.491 59 M N 1.222 120.860 119.600 0.063 0.000 2.229 59 M HA -0.085 4.395 4.480 0.001 0.000 0.264 59 M C 1.804 178.178 176.300 0.123 0.000 1.063 59 M CA 0.965 56.359 55.300 0.156 0.000 1.114 59 M CB -0.734 31.949 32.600 0.138 0.000 1.387 59 M HN 0.173 nan 8.290 nan 0.000 0.420 60 N N 0.281 119.020 118.700 0.065 0.000 2.412 60 N HA 0.060 4.800 4.740 0.001 0.000 0.184 60 N C 0.614 176.146 175.510 0.037 0.000 1.101 60 N CA 0.383 53.462 53.050 0.048 0.000 0.881 60 N CB 0.523 39.029 38.487 0.031 0.000 0.969 60 N HN 0.326 nan 8.380 nan 0.000 0.459 61 L N -0.058 121.179 121.223 0.022 0.000 3.366 61 L HA 0.312 4.652 4.340 0.001 0.000 0.304 61 L C -0.188 176.667 176.870 -0.025 0.000 1.292 61 L CA -0.123 54.719 54.840 0.004 0.000 1.012 61 L CB 0.657 42.712 42.059 -0.007 0.000 1.414 61 L HN -0.191 nan 8.230 nan 0.000 0.603 62 K N 1.035 121.421 120.400 -0.023 0.000 2.166 62 K HA 0.663 4.983 4.320 0.001 0.000 0.245 62 K C -0.022 176.612 176.600 0.057 0.000 0.967 62 K CA -0.248 55.967 56.287 -0.121 0.000 0.863 62 K CB 2.805 34.996 32.500 -0.515 0.000 1.107 62 K HN 0.031 nan 8.250 nan 0.000 0.436 63 T N -1.237 113.359 114.554 0.069 0.000 2.940 63 T HA 0.716 5.066 4.350 0.001 0.000 0.288 63 T C -0.688 174.195 174.700 0.305 0.000 1.045 63 T CA -0.843 61.363 62.100 0.178 0.000 1.018 63 T CB 1.044 69.983 68.868 0.118 0.000 1.151 63 T HN 0.457 nan 8.240 nan 0.000 0.529 64 L N 1.226 122.644 121.223 0.325 0.000 2.830 64 L HA 0.419 4.759 4.340 0.001 0.000 0.259 64 L C -0.894 176.269 176.870 0.488 0.000 0.943 64 L CA -0.757 54.325 54.840 0.404 0.000 0.997 64 L CB 1.829 44.176 42.059 0.479 0.000 1.427 64 L HN 0.768 nan 8.230 nan 0.000 0.456 65 K N 1.760 122.352 120.400 0.321 0.000 2.237 65 K HA 0.152 4.472 4.320 0.001 0.000 0.270 65 K C 0.720 177.291 176.600 -0.050 0.000 1.015 65 K CA -0.324 56.086 56.287 0.204 0.000 0.949 65 K CB 0.986 33.545 32.500 0.097 0.000 0.976 65 K HN 0.401 nan 8.250 nan 0.000 0.472 66 F N 2.441 121.878 119.950 -0.856 0.000 2.115 66 F HA -0.271 4.256 4.527 0.000 0.000 0.300 66 F C 1.702 177.241 175.800 -0.435 0.000 1.092 66 F CA 1.901 58.986 58.000 -1.524 0.000 1.245 66 F CB 0.042 38.307 39.000 -1.225 0.000 0.995 66 F HN 0.637 nan 8.300 nan 0.000 0.481 67 E N 0.489 120.405 120.200 -0.473 0.000 2.110 67 E HA -0.195 4.156 4.350 0.001 0.000 0.193 67 E C 2.235 178.698 176.600 -0.228 0.000 0.988 67 E CA 1.425 57.578 56.400 -0.412 0.000 0.804 67 E CB -0.443 29.145 29.700 -0.187 0.000 0.745 67 E HN 0.649 nan 8.360 nan 0.000 0.458 68 Q N -1.290 118.459 119.800 -0.085 0.000 2.172 68 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 68 Q C 1.977 178.020 176.000 0.072 0.000 0.964 68 Q CA 0.700 56.517 55.803 0.022 0.000 0.855 68 Q CB -0.130 28.673 28.738 0.109 0.000 0.918 68 Q HN 0.245 nan 8.270 nan 0.000 0.444 69 F N 1.121 121.041 119.950 -0.050 0.000 2.259 69 F HA -0.147 4.381 4.527 0.000 0.000 0.298 69 F C 1.874 177.690 175.800 0.027 0.000 1.088 69 F CA 0.355 58.400 58.000 0.074 0.000 1.358 69 F CB 0.020 39.194 39.000 0.290 0.000 1.040 69 F HN 0.019 nan 8.300 nan 0.000 0.505 70 L N 1.906 123.152 121.223 0.038 0.000 1.997 70 L HA -0.176 4.164 4.340 0.001 0.000 0.216 70 L C -0.717 176.143 176.870 -0.016 0.000 1.074 70 L CA 2.449 57.279 54.840 -0.016 0.000 0.763 70 L CB -2.070 39.846 42.059 -0.239 0.000 0.890 70 L HN 0.013 nan 8.230 nan 0.000 0.434 71 P HA -0.200 nan 4.420 nan 0.000 0.216 71 P C 2.069 179.316 177.300 -0.089 0.000 1.150 71 P CA 1.831 64.887 63.100 -0.072 0.000 0.837 71 P CB -0.166 31.493 31.700 -0.068 0.000 0.786 72 M N -2.284 117.226 119.600 -0.150 0.000 2.132 72 M HA -0.123 4.357 4.480 0.001 0.000 0.263 72 M C 2.236 178.424 176.300 -0.187 0.000 1.065 72 M CA 1.572 56.742 55.300 -0.215 0.000 1.122 72 M CB -0.606 31.770 32.600 -0.374 0.000 1.365 72 M HN -0.108 nan 8.290 nan 0.000 0.411 73 M N 0.671 120.178 119.600 -0.156 0.000 2.065 73 M HA -0.240 4.241 4.480 0.001 0.000 0.259 73 M C 2.039 178.481 176.300 0.237 0.000 1.071 73 M CA 2.211 57.588 55.300 0.129 0.000 1.109 73 M CB -0.954 31.938 32.600 0.487 0.000 1.313 73 M HN 0.253 nan 8.290 nan 0.000 0.408 74 Q N -0.893 118.980 119.800 0.121 0.000 2.020 74 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 74 Q C 1.876 177.800 176.000 -0.126 0.000 0.982 74 Q CA 2.584 58.277 55.803 -0.185 0.000 0.838 74 Q CB -1.136 27.424 28.738 -0.296 0.000 0.899 74 Q HN 0.699 nan 8.270 nan 0.000 0.423 75 T N -0.017 114.485 114.554 -0.087 0.000 2.653 75 T HA -0.208 4.143 4.350 0.001 0.000 0.268 75 T C 1.892 176.564 174.700 -0.047 0.000 1.035 75 T CA 1.463 63.520 62.100 -0.073 0.000 1.154 75 T CB -0.523 68.303 68.868 -0.069 0.000 0.862 75 T HN 0.203 nan 8.240 nan 0.000 0.441 76 I N 1.850 122.402 120.570 -0.030 0.000 2.252 76 I HA -0.074 4.096 4.170 0.001 0.000 0.245 76 I C 3.223 179.359 176.117 0.031 0.000 1.102 76 I CA 1.123 62.421 61.300 -0.004 0.000 1.385 76 I CB -0.738 37.259 38.000 -0.006 0.000 1.064 76 I HN 0.370 nan 8.210 nan 0.000 0.414 77 A N 1.079 123.936 122.820 0.063 0.000 2.076 77 A HA -0.163 4.158 4.320 0.001 0.000 0.220 77 A C 0.902 178.501 177.584 0.025 0.000 1.160 77 A CA 1.163 53.260 52.037 0.101 0.000 0.653 77 A CB -0.453 18.631 19.000 0.141 0.000 0.801 77 A HN 0.402 nan 8.150 nan 0.000 0.455 78 K N 1.203 121.589 120.400 -0.024 0.000 2.389 78 K HA 0.507 4.827 4.320 0.001 0.000 0.261 78 K C -0.731 175.857 176.600 -0.019 0.000 1.014 78 K CA -0.496 55.771 56.287 -0.034 0.000 0.920 78 K CB 1.134 33.591 32.500 -0.071 0.000 1.149 78 K HN 0.305 nan 8.250 nan 0.000 0.444 79 N N 1.561 120.258 118.700 -0.005 0.000 3.566 79 N HA 0.332 5.072 4.740 0.001 0.000 0.354 79 N C 0.007 175.516 175.510 -0.001 0.000 1.632 79 N CA -0.729 52.320 53.050 -0.002 0.000 0.690 79 N CB 0.882 39.374 38.487 0.008 0.000 2.273 79 N HN 0.272 nan 8.380 nan 0.000 0.643 80 K N 0.126 120.527 120.400 0.002 0.000 2.353 80 K HA 0.293 4.614 4.320 0.001 0.000 0.206 80 K C -0.399 176.203 176.600 0.004 0.000 1.191 80 K CA 0.494 56.782 56.287 0.001 0.000 0.897 80 K CB 0.291 32.790 32.500 -0.003 0.000 1.283 80 K HN 0.310 nan 8.250 nan 0.000 0.477 81 D N 0.669 121.073 120.400 0.007 0.000 2.374 81 D HA 0.375 5.015 4.640 0.001 0.000 0.239 81 D C -1.461 174.849 176.300 0.016 0.000 0.991 81 D CA -0.280 53.724 54.000 0.006 0.000 0.960 81 D CB 1.679 42.478 40.800 -0.001 0.000 1.284 81 D HN -0.098 nan 8.370 nan 0.000 0.512 82 Q N -0.009 119.799 119.800 0.013 0.000 2.331 82 Q HA 0.526 4.866 4.340 0.001 0.000 0.249 82 Q C -0.214 175.783 176.000 -0.004 0.000 0.913 82 Q CA -0.704 55.118 55.803 0.032 0.000 0.874 82 Q CB 2.051 30.819 28.738 0.050 0.000 1.384 82 Q HN 0.526 nan 8.270 nan 0.000 0.427 83 G N 0.789 109.587 108.800 -0.003 0.000 2.720 83 G HA2 0.346 4.306 3.960 0.001 0.000 0.237 83 G HA3 0.346 4.306 3.960 0.001 0.000 0.237 83 G C 0.140 174.795 174.900 -0.409 0.000 1.239 83 G CA 0.516 45.474 45.100 -0.236 0.000 0.847 83 G HN 1.028 nan 8.290 nan 0.000 0.593 84 C N -1.163 117.536 119.300 -1.002 0.000 3.295 84 C HA 0.645 5.106 4.460 0.001 0.000 0.341 84 C C 0.858 175.523 174.990 -0.542 0.000 1.418 84 C CA -1.338 57.373 59.018 -0.511 0.000 1.240 84 C CB 0.172 27.845 27.740 -0.113 0.000 1.562 84 C HN 0.666 nan 8.230 nan 0.000 0.457 85 F N 1.917 121.855 119.950 -0.019 0.000 2.257 85 F HA -0.071 4.457 4.527 0.001 0.000 0.312 85 F C 2.416 178.238 175.800 0.037 0.000 1.550 85 F CA 2.848 60.931 58.000 0.140 0.000 1.239 85 F CB -0.334 38.730 39.000 0.108 0.000 0.867 85 F HN 0.884 nan 8.300 nan 0.000 0.606 86 E N 0.001 120.420 120.200 0.365 0.000 3.010 86 E HA -0.333 4.017 4.350 0.001 0.000 0.264 86 E C 1.375 177.999 176.600 0.041 0.000 1.083 86 E CA 2.482 58.995 56.400 0.189 0.000 1.645 86 E CB -1.150 28.623 29.700 0.122 0.000 1.509 86 E HN 0.728 nan 8.360 nan 0.000 0.362 87 D N -2.447 117.939 120.400 -0.022 0.000 2.394 87 D HA -0.010 4.630 4.640 0.001 0.000 0.226 87 D C 1.758 178.054 176.300 -0.006 0.000 0.990 87 D CA 0.074 54.047 54.000 -0.045 0.000 0.902 87 D CB -0.327 40.421 40.800 -0.087 0.000 1.038 87 D HN 0.133 nan 8.370 nan 0.000 0.499 88 Y N 2.823 123.074 120.300 -0.082 0.000 1.977 88 Y HA -0.298 4.252 4.550 0.001 0.000 0.264 88 Y C 2.866 178.681 175.900 -0.142 0.000 1.167 88 Y CA 1.242 59.279 58.100 -0.107 0.000 1.102 88 Y CB -1.222 37.154 38.460 -0.140 0.000 0.948 88 Y HN -0.106 nan 8.280 nan 0.000 0.489 89 V N -0.358 119.536 119.914 -0.034 0.000 2.287 89 V HA -0.307 3.813 4.120 0.001 0.000 0.248 89 V C 2.078 178.094 176.094 -0.130 0.000 1.053 89 V CA 2.390 64.631 62.300 -0.098 0.000 1.027 89 V CB -1.234 30.523 31.823 -0.111 0.000 0.646 89 V HN 0.614 nan 8.190 nan 0.000 0.447 90 E N 2.101 122.250 120.200 -0.084 0.000 2.196 90 E HA -0.324 4.026 4.350 0.001 0.000 0.222 90 E C 2.127 178.636 176.600 -0.151 0.000 1.072 90 E CA 2.751 59.098 56.400 -0.089 0.000 0.902 90 E CB -1.180 28.489 29.700 -0.052 0.000 0.780 90 E HN 0.655 nan 8.360 nan 0.000 0.467 91 G N 0.987 109.715 108.800 -0.121 0.000 2.421 91 G HA2 -0.114 3.846 3.960 0.001 0.000 0.217 91 G HA3 -0.114 3.846 3.960 0.001 0.000 0.217 91 G C 1.744 176.513 174.900 -0.218 0.000 1.143 91 G CA 0.665 45.669 45.100 -0.159 0.000 0.784 91 G HN 0.247 nan 8.290 nan 0.000 0.541 92 L N -0.176 120.945 121.223 -0.171 0.000 2.201 92 L HA 0.027 4.367 4.340 0.001 0.000 0.212 92 L C 2.843 179.383 176.870 -0.551 0.000 1.105 92 L CA 0.920 55.647 54.840 -0.189 0.000 0.775 92 L CB -0.394 41.530 42.059 -0.225 0.000 0.913 92 L HN 0.229 nan 8.230 nan 0.000 0.440 93 R N 0.511 120.598 120.500 -0.689 0.000 2.092 93 R HA -0.104 4.236 4.340 0.001 0.000 0.231 93 R C 2.146 178.236 176.300 -0.349 0.000 1.119 93 R CA 1.052 56.756 56.100 -0.660 0.000 0.970 93 R CB -0.074 30.032 30.300 -0.323 0.000 0.864 93 R HN 0.154 nan 8.270 nan 0.000 0.440 94 V N 0.765 120.440 119.914 -0.398 0.000 2.660 94 V HA -0.216 3.904 4.120 0.001 0.000 0.257 94 V C 1.399 177.222 176.094 -0.452 0.000 1.088 94 V CA 1.464 63.495 62.300 -0.448 0.000 1.106 94 V CB -0.636 30.801 31.823 -0.644 0.000 0.686 94 V HN 0.246 nan 8.190 nan 0.000 0.481 95 F N -0.992 118.888 119.950 -0.116 0.000 2.765 95 F HA 0.284 4.811 4.527 0.000 0.000 0.302 95 F C 0.971 176.754 175.800 -0.027 0.000 1.111 95 F CA -0.967 56.995 58.000 -0.062 0.000 1.359 95 F CB -0.325 38.638 39.000 -0.063 0.000 1.097 95 F HN 0.050 nan 8.300 nan 0.000 0.577 96 D N 1.435 121.890 120.400 0.092 0.000 2.479 96 D HA -0.075 4.566 4.640 0.001 0.000 0.257 96 D C 1.475 177.837 176.300 0.103 0.000 1.230 96 D CA 0.349 54.423 54.000 0.124 0.000 0.912 96 D CB 0.750 41.618 40.800 0.113 0.000 1.130 96 D HN -0.013 nan 8.370 nan 0.000 0.515 97 K N 3.016 123.483 120.400 0.111 0.000 2.023 97 K HA -0.278 4.042 4.320 0.001 0.000 0.227 97 K C 0.422 177.060 176.600 0.062 0.000 1.054 97 K CA 2.094 58.430 56.287 0.082 0.000 0.977 97 K CB 0.118 32.661 32.500 0.071 0.000 0.733 97 K HN 0.510 nan 8.250 nan 0.000 0.451 98 E N -2.854 117.382 120.200 0.061 0.000 3.293 98 E HA 0.314 4.664 4.350 0.001 0.000 0.174 98 E C -0.137 176.494 176.600 0.051 0.000 0.958 98 E CA 0.249 56.677 56.400 0.046 0.000 1.352 98 E CB 1.134 30.856 29.700 0.037 0.000 1.066 98 E HN 0.428 nan 8.360 nan 0.000 0.448 99 G N 1.882 110.724 108.800 0.070 0.000 2.165 99 G HA2 -0.296 3.664 3.960 0.001 0.000 0.226 99 G HA3 -0.296 3.664 3.960 0.001 0.000 0.226 99 G C 0.411 175.365 174.900 0.089 0.000 1.035 99 G CA 0.150 45.300 45.100 0.083 0.000 0.744 99 G HN 0.357 nan 8.290 nan 0.000 0.501 100 N N 0.886 119.645 118.700 0.098 0.000 2.609 100 N HA 0.049 4.790 4.740 0.001 0.000 0.190 100 N C 1.934 177.481 175.510 0.062 0.000 1.157 100 N CA 1.051 54.146 53.050 0.074 0.000 0.918 100 N CB -0.062 38.470 38.487 0.075 0.000 0.978 100 N HN 1.606 nan 8.380 nan 0.000 0.448 101 G N 1.286 110.158 108.800 0.120 0.000 2.180 101 G HA2 -0.309 3.652 3.960 0.001 0.000 0.263 101 G HA3 -0.309 3.652 3.960 0.001 0.000 0.263 101 G C 0.144 174.877 174.900 -0.277 0.000 0.989 101 G CA 1.202 46.311 45.100 0.014 0.000 0.692 101 G HN 0.688 nan 8.290 nan 0.000 0.526 102 T N -3.636 110.947 114.554 0.047 0.000 3.041 102 T HA 0.676 5.026 4.350 0.001 0.000 0.321 102 T C -0.321 174.525 174.700 0.245 0.000 1.184 102 T CA -0.246 61.882 62.100 0.047 0.000 1.050 102 T CB 2.576 71.432 68.868 -0.020 0.000 1.159 102 T HN 0.790 nan 8.240 nan 0.000 0.469 103 V N 2.391 122.495 119.914 0.316 0.000 3.406 103 V HA 0.679 4.799 4.120 0.001 0.000 0.305 103 V C 0.285 176.457 176.094 0.129 0.000 1.136 103 V CA -1.180 61.255 62.300 0.224 0.000 1.011 103 V CB 1.371 33.331 31.823 0.228 0.000 1.221 103 V HN 0.916 nan 8.190 nan 0.000 0.454 104 M N 0.763 120.413 119.600 0.084 0.000 2.336 104 M HA 0.479 4.959 4.480 0.001 0.000 0.256 104 M C 1.373 177.690 176.300 0.029 0.000 1.176 104 M CA 0.374 55.703 55.300 0.048 0.000 0.948 104 M CB 0.307 32.924 32.600 0.029 0.000 1.393 104 M HN 0.641 nan 8.290 nan 0.000 0.528 105 G N -0.939 107.869 108.800 0.014 0.000 2.551 105 G HA2 0.219 4.180 3.960 0.001 0.000 0.216 105 G HA3 0.219 4.180 3.960 0.001 0.000 0.216 105 G C 1.139 176.028 174.900 -0.019 0.000 1.137 105 G CA 0.755 45.855 45.100 -0.000 0.000 0.798 105 G HN 0.733 nan 8.290 nan 0.000 0.536 106 A N 0.440 123.245 122.820 -0.025 0.000 1.901 106 A HA 0.240 4.561 4.320 0.001 0.000 0.210 106 A C 2.097 179.654 177.584 -0.045 0.000 1.208 106 A CA 1.489 53.502 52.037 -0.040 0.000 0.644 106 A CB -0.242 18.724 19.000 -0.056 0.000 0.863 106 A HN 0.175 nan 8.150 nan 0.000 0.454 107 E N 0.208 120.373 120.200 -0.058 0.000 2.097 107 E HA -0.179 4.171 4.350 0.001 0.000 0.196 107 E C 1.746 178.206 176.600 -0.233 0.000 1.000 107 E CA 1.036 57.363 56.400 -0.122 0.000 0.804 107 E CB -0.267 29.388 29.700 -0.076 0.000 0.740 107 E HN 0.409 nan 8.360 nan 0.000 0.454 108 I N 0.372 120.857 120.570 -0.143 0.000 2.193 108 I HA -0.167 4.004 4.170 0.001 0.000 0.240 108 I C 2.365 178.413 176.117 -0.116 0.000 1.084 108 I CA 1.145 62.361 61.300 -0.140 0.000 1.365 108 I CB -0.771 37.202 38.000 -0.046 0.000 1.064 108 I HN 0.089 nan 8.210 nan 0.000 0.410 109 R N -0.728 119.734 120.500 -0.063 0.000 2.094 109 R HA -0.235 4.105 4.340 0.001 0.000 0.239 109 R C 2.430 178.722 176.300 -0.012 0.000 1.137 109 R CA 1.800 57.878 56.100 -0.037 0.000 0.943 109 R CB -0.637 29.651 30.300 -0.021 0.000 0.850 109 R HN 0.506 nan 8.270 nan 0.000 0.433 110 H N -0.097 118.897 119.070 -0.127 0.000 2.290 110 H HA -0.145 4.412 4.556 0.001 0.000 0.298 110 H C 2.070 177.310 175.328 -0.146 0.000 1.087 110 H CA 1.814 57.787 56.048 -0.124 0.000 1.291 110 H CB 0.137 29.820 29.762 -0.132 0.000 1.369 110 H HN 0.023 nan 8.280 nan 0.000 0.492 111 V N 1.557 121.322 119.914 -0.248 0.000 2.233 111 V HA -0.295 3.825 4.120 0.001 0.000 0.247 111 V C 2.702 178.679 176.094 -0.196 0.000 1.050 111 V CA 1.809 63.909 62.300 -0.334 0.000 1.010 111 V CB -0.546 30.958 31.823 -0.532 0.000 0.637 111 V HN 0.437 nan 8.190 nan 0.000 0.444 112 L N -0.011 121.125 121.223 -0.146 0.000 2.651 112 L HA -0.068 4.272 4.340 0.001 0.000 0.236 112 L C 0.805 177.628 176.870 -0.078 0.000 1.173 112 L CA 0.712 55.497 54.840 -0.091 0.000 0.843 112 L CB -0.231 41.782 42.059 -0.077 0.000 0.964 112 L HN 0.318 nan 8.230 nan 0.000 0.454 113 V N -2.183 117.672 119.914 -0.097 0.000 3.047 113 V HA 0.134 4.255 4.120 0.001 0.000 0.374 113 V C 0.457 176.488 176.094 -0.105 0.000 1.399 113 V CA 0.217 62.473 62.300 -0.074 0.000 1.251 113 V CB 0.591 32.391 31.823 -0.038 0.000 1.228 113 V HN 0.321 nan 8.190 nan 0.000 0.589 114 T N -1.544 112.921 114.554 -0.148 0.000 3.416 114 T HA 0.355 4.705 4.350 0.001 0.000 0.298 114 T C -0.316 174.310 174.700 -0.123 0.000 0.874 114 T CA -0.060 61.936 62.100 -0.174 0.000 0.901 114 T CB 0.501 69.145 68.868 -0.373 0.000 1.215 114 T HN 0.079 nan 8.240 nan 0.000 0.677 115 L N 2.048 123.214 121.223 -0.095 0.000 2.376 115 L HA 0.744 5.084 4.340 0.001 0.000 0.275 115 L C 1.072 177.926 176.870 -0.027 0.000 0.987 115 L CA 0.327 55.138 54.840 -0.048 0.000 0.828 115 L CB 1.117 43.161 42.059 -0.025 0.000 1.249 115 L HN 0.362 nan 8.230 nan 0.000 0.409 116 G N 2.259 111.050 108.800 -0.015 0.000 2.596 116 G HA2 -0.250 3.711 3.960 0.001 0.000 0.295 116 G HA3 -0.250 3.711 3.960 0.001 0.000 0.295 116 G C 0.071 174.965 174.900 -0.011 0.000 1.240 116 G CA -0.210 44.886 45.100 -0.006 0.000 0.985 116 G HN 0.594 nan 8.290 nan 0.000 0.555 117 E N 2.638 122.835 120.200 -0.006 0.000 1.896 117 E HA 0.094 4.445 4.350 0.001 0.000 0.276 117 E C 0.487 177.077 176.600 -0.016 0.000 1.171 117 E CA 0.403 56.798 56.400 -0.008 0.000 1.118 117 E CB -0.345 29.354 29.700 -0.001 0.000 1.077 117 E HN 0.449 nan 8.360 nan 0.000 0.452 118 K N 2.435 122.822 120.400 -0.022 0.000 2.453 118 K HA 0.068 4.389 4.320 0.001 0.000 0.280 118 K C 0.569 177.154 176.600 -0.025 0.000 1.045 118 K CA 0.455 56.724 56.287 -0.029 0.000 1.059 118 K CB 0.317 32.799 32.500 -0.030 0.000 0.901 118 K HN 0.234 nan 8.250 nan 0.000 0.475 119 M N 2.247 121.830 119.600 -0.029 0.000 2.216 119 M HA 0.028 4.508 4.480 0.001 0.000 0.356 119 M C 0.833 177.119 176.300 -0.024 0.000 1.205 119 M CA -0.308 54.976 55.300 -0.026 0.000 1.122 119 M CB 1.330 33.910 32.600 -0.032 0.000 1.571 119 M HN 0.672 nan 8.290 nan 0.000 0.464 120 T N 1.113 115.656 114.554 -0.019 0.000 2.906 120 T HA 0.001 4.351 4.350 0.001 0.000 0.320 120 T C 1.475 176.164 174.700 -0.017 0.000 1.088 120 T CA -0.350 61.741 62.100 -0.015 0.000 1.120 120 T CB 0.605 69.466 68.868 -0.011 0.000 1.000 120 T HN 0.796 nan 8.240 nan 0.000 0.550 121 E N 3.047 123.240 120.200 -0.013 0.000 2.200 121 E HA -0.289 4.061 4.350 0.001 0.000 0.211 121 E C 1.557 178.146 176.600 -0.018 0.000 1.048 121 E CA 2.090 58.483 56.400 -0.013 0.000 0.851 121 E CB -0.537 29.158 29.700 -0.009 0.000 0.747 121 E HN 0.887 nan 8.360 nan 0.000 0.462 122 E N 1.467 121.657 120.200 -0.017 0.000 2.000 122 E HA -0.197 4.154 4.350 0.001 0.000 0.199 122 E C 2.142 178.726 176.600 -0.027 0.000 1.011 122 E CA 1.143 57.531 56.400 -0.020 0.000 0.836 122 E CB -0.520 29.171 29.700 -0.015 0.000 0.778 122 E HN 0.438 nan 8.360 nan 0.000 0.462 123 E N 0.336 120.520 120.200 -0.025 0.000 2.149 123 E HA -0.258 4.092 4.350 0.001 0.000 0.215 123 E C 2.308 178.882 176.600 -0.043 0.000 1.055 123 E CA 2.579 58.961 56.400 -0.031 0.000 0.870 123 E CB -0.363 29.320 29.700 -0.028 0.000 0.764 123 E HN 0.240 nan 8.360 nan 0.000 0.463 124 V N -0.183 119.706 119.914 -0.042 0.000 2.307 124 V HA -0.221 3.899 4.120 0.001 0.000 0.245 124 V C 2.320 178.378 176.094 -0.058 0.000 1.045 124 V CA 2.067 64.336 62.300 -0.051 0.000 1.024 124 V CB -0.818 30.980 31.823 -0.042 0.000 0.651 124 V HN 0.143 nan 8.190 nan 0.000 0.449 125 E N 2.287 122.459 120.200 -0.047 0.000 2.017 125 E HA -0.286 4.065 4.350 0.001 0.000 0.193 125 E C 2.182 178.745 176.600 -0.061 0.000 0.997 125 E CA 2.326 58.698 56.400 -0.047 0.000 0.804 125 E CB -0.693 28.987 29.700 -0.033 0.000 0.757 125 E HN 0.818 nan 8.360 nan 0.000 0.448 126 Q N -0.070 119.697 119.800 -0.054 0.000 2.369 126 Q HA -0.028 4.313 4.340 0.001 0.000 0.206 126 Q C 2.072 178.020 176.000 -0.087 0.000 0.963 126 Q CA 1.006 56.774 55.803 -0.058 0.000 0.894 126 Q CB -0.237 28.478 28.738 -0.039 0.000 0.965 126 Q HN 0.306 nan 8.270 nan 0.000 0.475 127 L N 1.176 122.340 121.223 -0.099 0.000 2.044 127 L HA -0.068 4.272 4.340 0.001 0.000 0.205 127 L C 1.995 178.715 176.870 -0.250 0.000 1.075 127 L CA 1.511 56.274 54.840 -0.127 0.000 0.747 127 L CB -0.287 41.714 42.059 -0.098 0.000 0.903 127 L HN 0.253 nan 8.230 nan 0.000 0.435 128 V N -2.738 117.018 119.914 -0.262 0.000 3.590 128 V HA 0.448 4.568 4.120 0.001 0.000 0.265 128 V C 1.410 177.281 176.094 -0.372 0.000 1.239 128 V CA 0.043 62.086 62.300 -0.429 0.000 1.117 128 V CB -1.498 30.212 31.823 -0.188 0.000 0.818 128 V HN 0.359 nan 8.190 nan 0.000 0.451 129 A N 1.523 124.223 122.820 -0.200 0.000 2.522 129 A HA 0.409 4.729 4.320 0.001 0.000 0.285 129 A C 1.561 179.116 177.584 -0.048 0.000 1.222 129 A CA 1.131 53.112 52.037 -0.094 0.000 0.931 129 A CB -1.469 17.493 19.000 -0.064 0.000 1.003 129 A HN 1.908 nan 8.150 nan 0.000 0.560 130 G N 1.328 110.149 108.800 0.034 0.000 2.367 130 G HA2 -0.132 3.828 3.960 0.001 0.000 0.181 130 G HA3 -0.132 3.828 3.960 0.001 0.000 0.181 130 G C 0.572 175.655 174.900 0.304 0.000 1.000 130 G CA 0.419 45.608 45.100 0.149 0.000 0.693 130 G HN 0.740 nan 8.290 nan 0.000 0.480 131 H N 1.433 120.504 119.070 0.001 0.000 2.547 131 H HA 0.210 4.766 4.556 0.001 0.000 0.272 131 H C 1.311 176.641 175.328 0.002 0.000 0.971 131 H CA 0.753 56.802 56.048 0.003 0.000 1.245 131 H CB 0.259 30.024 29.762 0.006 0.000 1.440 131 H HN 0.688 nan 8.280 nan 0.000 0.540 132 E N 3.230 123.507 120.200 0.129 0.000 2.290 132 E HA 0.050 4.400 4.350 0.001 0.000 0.277 132 E C -0.247 176.382 176.600 0.048 0.000 1.035 132 E CA -0.301 56.140 56.400 0.069 0.000 0.873 132 E CB 1.391 31.116 29.700 0.041 0.000 1.029 132 E HN 0.399 nan 8.360 nan 0.000 0.419 133 D N 3.404 123.824 120.400 0.034 0.000 2.360 133 D HA -0.072 4.569 4.640 0.001 0.000 0.289 133 D C 1.125 177.435 176.300 0.016 0.000 1.183 133 D CA -0.064 53.949 54.000 0.022 0.000 1.082 133 D CB -0.170 40.638 40.800 0.013 0.000 1.146 133 D HN 0.430 nan 8.370 nan 0.000 0.545 134 S N -0.158 115.549 115.700 0.011 0.000 2.348 134 S HA -0.214 4.257 4.470 0.001 0.000 0.221 134 S C 1.493 176.098 174.600 0.009 0.000 1.033 134 S CA 1.351 59.556 58.200 0.008 0.000 1.010 134 S CB -1.212 61.991 63.200 0.006 0.000 0.891 134 S HN 0.580 nan 8.310 nan 0.000 0.442 135 N N 1.644 120.350 118.700 0.010 0.000 2.521 135 N HA 0.283 5.023 4.740 0.001 0.000 0.188 135 N C 0.794 176.312 175.510 0.013 0.000 1.146 135 N CA 0.188 53.245 53.050 0.011 0.000 0.893 135 N CB -0.216 38.278 38.487 0.012 0.000 0.975 135 N HN 0.649 nan 8.380 nan 0.000 0.451 136 G N 0.956 109.765 108.800 0.016 0.000 2.324 136 G HA2 -0.268 3.692 3.960 0.001 0.000 0.292 136 G HA3 -0.268 3.692 3.960 0.001 0.000 0.292 136 G C -0.319 174.597 174.900 0.027 0.000 1.079 136 G CA -0.387 44.724 45.100 0.019 0.000 1.026 136 G HN 0.370 nan 8.290 nan 0.000 0.506 137 C N 0.022 119.342 119.300 0.032 0.000 2.411 137 C HA 0.798 5.258 4.460 0.001 0.000 0.330 137 C C 0.542 175.564 174.990 0.053 0.000 1.224 137 C CA -0.986 58.058 59.018 0.042 0.000 1.770 137 C CB 1.219 28.980 27.740 0.035 0.000 2.297 137 C HN 0.521 nan 8.230 nan 0.000 0.507 138 I N 2.624 123.239 120.570 0.074 0.000 2.420 138 I HA 0.259 4.429 4.170 0.001 0.000 0.282 138 I C 0.212 176.378 176.117 0.082 0.000 1.019 138 I CA 0.039 61.398 61.300 0.099 0.000 1.130 138 I CB 0.565 38.642 38.000 0.128 0.000 1.262 138 I HN 0.692 nan 8.210 nan 0.000 0.454 139 N N 5.070 123.772 118.700 0.004 0.000 2.438 139 N HA -0.042 4.699 4.740 0.001 0.000 0.267 139 N C 0.938 176.399 175.510 -0.081 0.000 1.222 139 N CA -0.044 52.931 53.050 -0.125 0.000 0.930 139 N CB 0.619 39.010 38.487 -0.161 0.000 1.083 139 N HN 0.606 nan 8.380 nan 0.000 0.476 140 Y N 2.905 123.229 120.300 0.040 0.000 2.200 140 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 140 Y C 1.239 177.143 175.900 0.008 0.000 1.137 140 Y CA 0.622 58.737 58.100 0.025 0.000 1.163 140 Y CB -0.471 38.001 38.460 0.020 0.000 0.988 140 Y HN 0.466 nan 8.280 nan 0.000 0.518 141 E N 1.069 121.127 120.200 -0.237 0.000 2.499 141 E HA -0.128 4.222 4.350 0.001 0.000 0.207 141 E C 0.456 177.077 176.600 0.035 0.000 1.175 141 E CA 0.702 57.075 56.400 -0.045 0.000 0.932 141 E CB -0.189 29.419 29.700 -0.154 0.000 0.906 141 E HN 0.707 nan 8.360 nan 0.000 0.556 142 E N -0.757 119.458 120.200 0.026 0.000 2.626 142 E HA 0.006 4.356 4.350 0.001 0.000 0.194 142 E C 1.466 178.102 176.600 0.060 0.000 0.950 142 E CA 0.010 56.434 56.400 0.040 0.000 1.583 142 E CB -0.123 29.554 29.700 -0.038 0.000 1.881 142 E HN 0.158 nan 8.360 nan 0.000 0.979 143 L N 1.435 122.716 121.223 0.097 0.000 2.068 143 L HA -0.044 4.297 4.340 0.001 0.000 0.204 143 L C 2.110 179.060 176.870 0.133 0.000 1.076 143 L CA 1.470 56.420 54.840 0.183 0.000 0.753 143 L CB -0.463 41.721 42.059 0.209 0.000 0.910 143 L HN -0.079 nan 8.230 nan 0.000 0.439 144 V N 0.019 119.982 119.914 0.082 0.000 2.332 144 V HA -0.273 3.848 4.120 0.001 0.000 0.248 144 V C 2.733 178.899 176.094 0.120 0.000 1.055 144 V CA 2.135 64.445 62.300 0.017 0.000 1.038 144 V CB -1.238 30.528 31.823 -0.095 0.000 0.651 144 V HN 0.455 nan 8.190 nan 0.000 0.450 145 R N -0.308 120.327 120.500 0.224 0.000 2.096 145 R HA -0.111 4.229 4.340 0.001 0.000 0.235 145 R C 2.322 178.719 176.300 0.162 0.000 1.127 145 R CA 1.711 57.983 56.100 0.287 0.000 0.968 145 R CB -0.490 29.983 30.300 0.287 0.000 0.861 145 R HN 0.496 nan 8.270 nan 0.000 0.440 146 M N 1.358 121.036 119.600 0.131 0.000 2.296 146 M HA -0.105 4.376 4.480 0.001 0.000 0.265 146 M C 1.615 177.976 176.300 0.102 0.000 1.064 146 M CA 1.633 57.002 55.300 0.116 0.000 1.109 146 M CB 0.092 32.799 32.600 0.178 0.000 1.396 146 M HN 0.012 nan 8.290 nan 0.000 0.430 147 V N -1.674 118.293 119.914 0.089 0.000 2.795 147 V HA -0.066 4.054 4.120 0.001 0.000 0.243 147 V C 2.169 178.300 176.094 0.062 0.000 1.069 147 V CA 0.309 62.640 62.300 0.052 0.000 1.089 147 V CB -0.911 30.913 31.823 0.002 0.000 0.756 147 V HN 0.260 nan 8.190 nan 0.000 0.471 148 L N 0.661 121.944 121.223 0.099 0.000 2.004 148 L HA 0.045 4.385 4.340 0.001 0.000 0.205 148 L C 2.753 179.695 176.870 0.120 0.000 1.089 148 L CA 2.244 57.170 54.840 0.143 0.000 0.756 148 L CB -0.925 41.288 42.059 0.256 0.000 0.900 148 L HN 0.210 nan 8.230 nan 0.000 0.440 149 S N -0.620 115.152 115.700 0.119 0.000 2.419 149 S HA -0.027 4.443 4.470 0.001 0.000 0.233 149 S C 1.073 175.709 174.600 0.060 0.000 1.016 149 S CA 0.660 58.906 58.200 0.076 0.000 0.974 149 S CB -0.700 62.535 63.200 0.059 0.000 0.786 149 S HN 0.544 nan 8.310 nan 0.000 0.492 150 G N 0.000 108.840 108.800 0.067 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.132 45.100 0.053 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925