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 1fly_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DANGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 1 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 2 V N 5.481 125.384 119.914 -0.019 0.000 2.348 2 V HA 0.382 4.495 4.120 -0.011 0.000 0.270 2 V C -0.030 176.093 176.094 0.047 0.000 1.037 2 V CA -0.493 61.862 62.300 0.091 0.000 0.872 2 V CB 0.153 32.032 31.823 0.094 0.000 1.002 2 V HN 0.560 nan 8.190 nan 0.000 0.464 3 F N 2.580 122.567 119.950 0.062 0.000 2.444 3 F HA 0.536 5.065 4.527 0.004 0.000 0.331 3 F C 1.295 177.045 175.800 -0.084 0.000 1.167 3 F CA 0.664 58.636 58.000 -0.047 0.000 1.262 3 F CB 0.751 39.656 39.000 -0.158 0.000 1.196 3 F HN 0.532 nan 8.300 nan 0.000 0.583 4 G N 1.369 110.221 108.800 0.087 0.000 2.425 4 G HA2 0.279 4.232 3.960 -0.011 0.000 0.302 4 G HA3 0.279 4.232 3.960 -0.011 0.000 0.302 4 G C 0.596 175.387 174.900 -0.181 0.000 1.159 4 G CA -0.616 44.489 45.100 0.009 0.000 0.865 4 G HN 0.758 nan 8.290 nan 0.000 0.515 5 R N 0.500 120.887 120.500 -0.189 0.000 2.097 5 R HA -0.170 4.164 4.340 -0.011 0.000 0.236 5 R C 2.314 178.516 176.300 -0.164 0.000 1.135 5 R CA 2.427 58.362 56.100 -0.276 0.000 0.934 5 R CB -0.626 29.742 30.300 0.113 0.000 0.846 5 R HN 0.564 nan 8.270 nan 0.000 0.431 6 c N 0.345 118.919 118.600 -0.042 0.000 2.435 6 c HA -0.020 4.544 4.570 -0.011 0.000 0.279 6 c C 2.505 176.583 174.090 -0.020 0.000 1.321 6 c CA 0.623 56.943 56.329 -0.015 0.000 1.752 6 c CB -0.814 41.703 42.510 0.011 0.000 1.959 6 c HN 0.653 nan 8.230 nan 0.000 0.500 7 E N 0.726 120.926 120.200 0.000 0.000 2.051 7 E HA -0.237 4.106 4.350 -0.011 0.000 0.192 7 E C 2.054 178.699 176.600 0.075 0.000 0.991 7 E CA 1.118 57.565 56.400 0.079 0.000 0.799 7 E CB -0.190 29.602 29.700 0.153 0.000 0.748 7 E HN 0.488 nan 8.360 nan 0.000 0.449 8 L N 0.829 122.014 121.223 -0.062 0.000 2.083 8 L HA -0.079 4.254 4.340 -0.011 0.000 0.209 8 L C 2.242 178.951 176.870 -0.268 0.000 1.083 8 L CA 2.067 56.667 54.840 -0.401 0.000 0.752 8 L CB -0.676 40.967 42.059 -0.694 0.000 0.899 8 L HN 0.192 nan 8.230 nan 0.000 0.433 9 A N -0.453 122.268 122.820 -0.166 0.000 1.883 9 A HA -0.163 4.150 4.320 -0.011 0.000 0.217 9 A C 2.457 180.006 177.584 -0.059 0.000 1.186 9 A CA 1.995 53.984 52.037 -0.080 0.000 0.624 9 A CB -1.192 17.796 19.000 -0.019 0.000 0.822 9 A HN 0.565 nan 8.150 nan 0.000 0.444 10 A N -0.340 122.455 122.820 -0.042 0.000 1.898 10 A HA 0.199 4.512 4.320 -0.011 0.000 0.216 10 A C 2.502 180.065 177.584 -0.036 0.000 1.181 10 A CA 2.039 54.060 52.037 -0.026 0.000 0.620 10 A CB -0.979 18.017 19.000 -0.006 0.000 0.819 10 A HN 1.063 nan 8.150 nan 0.000 0.442 11 A N -0.674 122.130 122.820 -0.027 0.000 1.930 11 A HA -0.070 4.243 4.320 -0.011 0.000 0.217 11 A C 2.254 179.863 177.584 0.041 0.000 1.175 11 A CA 1.691 53.738 52.037 0.017 0.000 0.627 11 A CB -0.507 18.521 19.000 0.047 0.000 0.815 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -0.969 118.582 119.600 -0.083 0.000 2.132 12 M HA -0.142 4.332 4.480 -0.011 0.000 0.263 12 M C 2.295 178.529 176.300 -0.111 0.000 1.065 12 M CA 1.941 57.158 55.300 -0.137 0.000 1.122 12 M CB -0.296 32.184 32.600 -0.201 0.000 1.365 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.579 120.933 120.400 -0.077 0.000 2.002 13 K HA -0.220 4.093 4.320 -0.011 0.000 0.209 13 K C 2.102 178.657 176.600 -0.075 0.000 1.048 13 K CA 1.643 57.895 56.287 -0.059 0.000 0.930 13 K CB -0.157 32.323 32.500 -0.033 0.000 0.714 13 K HN 0.130 nan 8.250 nan 0.000 0.438 14 R N -0.057 120.383 120.500 -0.101 0.000 2.113 14 R HA -0.202 4.131 4.340 -0.011 0.000 0.244 14 R C 1.545 177.710 176.300 -0.226 0.000 1.142 14 R CA 2.238 58.233 56.100 -0.176 0.000 0.953 14 R CB -0.381 29.769 30.300 -0.250 0.000 0.860 14 R HN 0.433 nan 8.270 nan 0.000 0.438 15 H N -1.441 117.552 119.070 -0.128 0.000 2.556 15 H HA 0.163 4.711 4.556 -0.013 0.000 0.268 15 H C 0.854 176.070 175.328 -0.187 0.000 0.996 15 H CA 0.707 56.659 56.048 -0.160 0.000 1.157 15 H CB 0.494 30.134 29.762 -0.204 0.000 1.355 15 H HN 0.640 nan 8.280 nan 0.000 0.597 16 G N 0.356 109.114 108.800 -0.070 0.000 2.137 16 G HA2 -0.266 3.688 3.960 -0.011 0.000 0.237 16 G HA3 -0.266 3.688 3.960 -0.011 0.000 0.237 16 G C 0.828 175.661 174.900 -0.112 0.000 1.002 16 G CA 0.340 45.403 45.100 -0.062 0.000 0.702 16 G HN 0.430 nan 8.290 nan 0.000 0.515 17 L N -0.170 120.910 121.223 -0.238 0.000 2.446 17 L HA 0.161 4.494 4.340 -0.011 0.000 0.219 17 L C 1.310 178.107 176.870 -0.122 0.000 1.116 17 L CA 0.316 54.897 54.840 -0.433 0.000 0.844 17 L CB -0.016 41.497 42.059 -0.910 0.000 0.970 17 L HN 0.281 nan 8.230 nan 0.000 0.457 18 D N 1.279 121.675 120.400 -0.006 0.000 2.389 18 D HA -0.052 4.581 4.640 -0.011 0.000 0.263 18 D C 0.355 176.751 176.300 0.159 0.000 1.255 18 D CA 0.538 54.603 54.000 0.109 0.000 0.914 18 D CB -0.020 40.822 40.800 0.069 0.000 1.116 18 D HN 0.127 nan 8.370 nan 0.000 0.502 19 N N 1.742 120.590 118.700 0.246 0.000 2.782 19 N HA -0.299 4.434 4.740 -0.011 0.000 0.251 19 N C -0.957 174.682 175.510 0.215 0.000 1.101 19 N CA 0.319 53.494 53.050 0.208 0.000 0.764 19 N CB -1.638 36.914 38.487 0.108 0.000 1.122 19 N HN 0.483 nan 8.380 nan 0.000 0.561 20 Y N 1.686 122.111 120.300 0.207 0.000 2.465 20 Y HA 0.147 4.691 4.550 -0.010 0.000 0.331 20 Y C 1.194 177.272 175.900 0.297 0.000 1.102 20 Y CA 0.173 58.373 58.100 0.167 0.000 1.358 20 Y CB 0.390 38.876 38.460 0.044 0.000 1.213 20 Y HN 0.065 nan 8.280 nan 0.000 0.525 21 R N 4.040 124.386 120.500 -0.257 0.000 3.758 21 R HA -0.226 4.108 4.340 -0.011 0.000 0.299 21 R C 0.962 177.272 176.300 0.017 0.000 1.182 21 R CA 1.039 57.101 56.100 -0.062 0.000 0.809 21 R CB -1.966 28.415 30.300 0.134 0.000 1.249 21 R HN 1.401 nan 8.270 nan 0.000 0.497 22 G N -1.397 107.390 108.800 -0.022 0.000 2.176 22 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.253 22 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.253 22 G C -0.217 174.562 174.900 -0.202 0.000 0.979 22 G CA 0.456 45.471 45.100 -0.142 0.000 0.641 22 G HN 0.372 nan 8.290 nan 0.000 0.530 23 Y N 2.318 122.682 120.300 0.107 0.000 2.367 23 Y HA 0.537 5.080 4.550 -0.011 0.000 0.342 23 Y C 1.192 177.207 175.900 0.192 0.000 0.979 23 Y CA -0.255 57.885 58.100 0.066 0.000 1.161 23 Y CB 1.291 39.648 38.460 -0.172 0.000 1.155 23 Y HN 0.361 nan 8.280 nan 0.000 0.503 24 S N 2.540 118.388 115.700 0.247 0.000 2.584 24 S HA -0.009 4.454 4.470 -0.011 0.000 0.270 24 S C 1.142 175.933 174.600 0.318 0.000 1.346 24 S CA -0.753 57.590 58.200 0.237 0.000 1.018 24 S CB 0.788 64.088 63.200 0.167 0.000 0.899 24 S HN 0.756 nan 8.310 nan 0.000 0.542 25 L N 3.055 124.451 121.223 0.287 0.000 2.089 25 L HA 0.005 4.338 4.340 -0.011 0.000 0.213 25 L C 2.466 179.496 176.870 0.265 0.000 1.079 25 L CA 2.430 57.445 54.840 0.291 0.000 0.758 25 L CB -1.632 40.526 42.059 0.164 0.000 0.891 25 L HN 1.036 nan 8.230 nan 0.000 0.433 26 G N -1.000 107.942 108.800 0.237 0.000 2.450 26 G HA2 -0.324 3.629 3.960 -0.011 0.000 0.220 26 G HA3 -0.324 3.629 3.960 -0.011 0.000 0.220 26 G C 1.509 176.553 174.900 0.240 0.000 1.130 26 G CA 0.888 46.152 45.100 0.274 0.000 0.760 26 G HN 0.492 nan 8.290 nan 0.000 0.557 27 N N 0.222 119.033 118.700 0.186 0.000 2.106 27 N HA -0.113 4.620 4.740 -0.011 0.000 0.188 27 N C 2.028 177.446 175.510 -0.153 0.000 1.029 27 N CA 1.293 54.403 53.050 0.099 0.000 0.848 27 N CB -0.337 38.138 38.487 -0.020 0.000 1.007 27 N HN 0.577 nan 8.380 nan 0.000 0.423 28 W N 1.354 122.586 121.300 -0.114 0.000 2.363 28 W HA -0.062 4.591 4.660 -0.012 0.000 0.296 28 W C 2.366 178.745 176.519 -0.234 0.000 1.212 28 W CA 0.186 57.373 57.345 -0.264 0.000 1.260 28 W CB -0.710 28.599 29.460 -0.251 0.000 1.131 28 W HN -0.175 nan 8.180 nan 0.000 0.530 29 V N -0.557 119.391 119.914 0.057 0.000 2.358 29 V HA -0.318 3.795 4.120 -0.011 0.000 0.246 29 V C 2.187 178.113 176.094 -0.279 0.000 1.047 29 V CA 1.712 63.997 62.300 -0.025 0.000 1.035 29 V CB -1.171 30.697 31.823 0.075 0.000 0.658 29 V HN 0.424 nan 8.190 nan 0.000 0.452 30 c N 0.486 118.785 118.600 -0.501 0.000 2.429 30 c HA -0.118 4.445 4.570 -0.011 0.000 0.277 30 c C 3.096 176.890 174.090 -0.493 0.000 1.262 30 c CA 0.956 56.694 56.329 -0.986 0.000 1.733 30 c CB -1.195 40.989 42.510 -0.543 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.395 123.092 122.820 -0.206 0.000 1.877 31 A HA 0.077 4.390 4.320 -0.011 0.000 0.216 31 A C 2.492 179.963 177.584 -0.189 0.000 1.186 31 A CA 2.355 54.308 52.037 -0.140 0.000 0.620 31 A CB -1.224 17.566 19.000 -0.349 0.000 0.822 31 A HN 0.866 nan 8.150 nan 0.000 0.443 32 A N -0.013 122.694 122.820 -0.188 0.000 1.902 32 A HA -0.162 4.151 4.320 -0.011 0.000 0.217 32 A C 2.058 179.500 177.584 -0.237 0.000 1.181 32 A CA 2.459 54.442 52.037 -0.090 0.000 0.623 32 A CB -0.453 18.582 19.000 0.059 0.000 0.818 32 A HN 0.494 nan 8.150 nan 0.000 0.443 33 K N -0.363 119.708 120.400 -0.548 0.000 2.001 33 K HA -0.154 4.159 4.320 -0.011 0.000 0.214 33 K C 1.306 177.384 176.600 -0.871 0.000 1.050 33 K CA 2.147 57.692 56.287 -1.236 0.000 0.934 33 K CB -0.752 30.725 32.500 -1.704 0.000 0.718 33 K HN 0.363 nan 8.250 nan 0.000 0.443 34 F N 1.091 120.832 119.950 -0.348 0.000 2.512 34 F HA 0.131 4.652 4.527 -0.009 0.000 0.296 34 F C 2.137 177.874 175.800 -0.105 0.000 1.110 34 F CA 0.589 58.475 58.000 -0.190 0.000 1.446 34 F CB -0.106 38.812 39.000 -0.137 0.000 1.092 34 F HN 0.109 nan 8.300 nan 0.000 0.554 35 E N -0.232 119.994 120.200 0.044 0.000 2.060 35 E HA -0.061 4.282 4.350 -0.011 0.000 0.189 35 E C 2.019 178.643 176.600 0.039 0.000 0.974 35 E CA 1.646 58.093 56.400 0.079 0.000 0.808 35 E CB -0.240 29.524 29.700 0.107 0.000 0.768 35 E HN 0.402 nan 8.360 nan 0.000 0.453 36 S N -0.816 114.874 115.700 -0.018 0.000 2.687 36 S HA 0.090 4.553 4.470 -0.011 0.000 0.247 36 S C 0.501 175.068 174.600 -0.055 0.000 1.050 36 S CA 0.282 58.480 58.200 -0.004 0.000 1.063 36 S CB 0.301 63.529 63.200 0.045 0.000 1.039 36 S HN 0.113 nan 8.310 nan 0.000 0.580 37 N N 0.984 119.561 118.700 -0.206 0.000 2.780 37 N HA -0.211 4.523 4.740 -0.011 0.000 0.248 37 N C -0.459 174.921 175.510 -0.217 0.000 1.102 37 N CA 0.848 53.692 53.050 -0.343 0.000 0.697 37 N CB -2.427 35.967 38.487 -0.156 0.000 1.028 37 N HN 0.502 nan 8.380 nan 0.000 0.554 38 F N -3.716 116.219 119.950 -0.026 0.000 2.988 38 F HA -0.262 4.258 4.527 -0.012 0.000 0.287 38 F C 0.726 176.602 175.800 0.127 0.000 0.781 38 F CA 0.801 58.826 58.000 0.043 0.000 1.221 38 F CB -2.152 36.895 39.000 0.079 0.000 1.392 38 F HN 0.471 nan 8.300 nan 0.000 0.425 39 N N 0.739 119.576 118.700 0.229 0.000 2.437 39 N HA 0.313 5.047 4.740 -0.011 0.000 0.259 39 N C 1.154 176.765 175.510 0.168 0.000 0.983 39 N CA 0.533 53.691 53.050 0.180 0.000 0.937 39 N CB 1.246 39.797 38.487 0.106 0.000 1.122 39 N HN 0.187 nan 8.380 nan 0.000 0.499 40 T N 0.694 115.367 114.554 0.198 0.000 2.962 40 T HA -0.118 4.225 4.350 -0.011 0.000 0.270 40 T C 0.943 175.721 174.700 0.129 0.000 1.088 40 T CA 1.207 63.411 62.100 0.173 0.000 1.127 40 T CB -0.074 68.911 68.868 0.195 0.000 0.883 40 T HN 0.575 nan 8.240 nan 0.000 0.493 41 Q N 0.728 120.592 119.800 0.107 0.000 2.320 41 Q HA 0.459 4.792 4.340 -0.011 0.000 0.201 41 Q C 0.696 176.743 176.000 0.077 0.000 0.910 41 Q CA -0.237 55.621 55.803 0.091 0.000 0.946 41 Q CB 0.240 29.020 28.738 0.069 0.000 1.062 41 Q HN 0.698 nan 8.270 nan 0.000 0.503 42 A N 1.725 124.589 122.820 0.072 0.000 2.488 42 A HA 0.313 4.626 4.320 -0.011 0.000 0.249 42 A C 0.351 177.936 177.584 0.003 0.000 1.083 42 A CA 0.139 52.199 52.037 0.039 0.000 0.768 42 A CB 0.176 19.201 19.000 0.041 0.000 1.017 42 A HN 0.208 nan 8.150 nan 0.000 0.496 43 T N 0.476 115.000 114.554 -0.050 0.000 2.900 43 T HA 0.703 5.047 4.350 -0.011 0.000 0.295 43 T C -0.933 173.687 174.700 -0.133 0.000 1.044 43 T CA -1.060 60.936 62.100 -0.173 0.000 0.995 43 T CB 1.554 70.296 68.868 -0.211 0.000 1.072 43 T HN 0.559 nan 8.240 nan 0.000 0.473 44 N N 1.159 119.756 118.700 -0.173 0.000 2.425 44 N HA 0.335 5.068 4.740 -0.011 0.000 0.289 44 N C -1.227 174.219 175.510 -0.107 0.000 1.074 44 N CA -0.676 52.316 53.050 -0.097 0.000 0.905 44 N CB 3.259 41.720 38.487 -0.044 0.000 1.586 44 N HN 0.637 nan 8.380 nan 0.000 0.490 45 R N 1.424 121.881 120.500 -0.072 0.000 2.459 45 R HA 0.358 4.691 4.340 -0.011 0.000 0.281 45 R C -0.377 175.909 176.300 -0.022 0.000 1.050 45 R CA -0.379 55.690 56.100 -0.051 0.000 1.055 45 R CB 0.637 30.915 30.300 -0.036 0.000 1.045 45 R HN 0.480 nan 8.270 nan 0.000 0.495 46 N N 0.320 119.014 118.700 -0.010 0.000 2.459 46 N HA 0.095 4.829 4.740 -0.011 0.000 0.288 46 N C 0.622 176.134 175.510 0.004 0.000 1.186 46 N CA -0.159 52.893 53.050 0.004 0.000 0.917 46 N CB 1.733 40.231 38.487 0.019 0.000 1.219 46 N HN 0.703 nan 8.380 nan 0.000 0.525 47 T N -2.360 112.198 114.554 0.007 0.000 2.803 47 T HA -0.208 4.135 4.350 -0.011 0.000 0.269 47 T C 0.885 175.586 174.700 0.002 0.000 1.052 47 T CA 1.352 63.455 62.100 0.005 0.000 1.136 47 T CB -0.308 68.564 68.868 0.007 0.000 0.864 47 T HN 0.622 nan 8.240 nan 0.000 0.467 48 D N 1.218 121.620 120.400 0.004 0.000 2.352 48 D HA 0.216 4.849 4.640 -0.011 0.000 0.232 48 D C 1.660 177.952 176.300 -0.014 0.000 1.055 48 D CA 0.586 54.583 54.000 -0.005 0.000 0.891 48 D CB -0.829 39.970 40.800 -0.003 0.000 0.897 48 D HN 0.630 nan 8.370 nan 0.000 0.529 49 G N 0.071 108.867 108.800 -0.007 0.000 2.225 49 G HA2 -0.319 3.634 3.960 -0.011 0.000 0.254 49 G HA3 -0.319 3.634 3.960 -0.011 0.000 0.254 49 G C 0.540 175.439 174.900 -0.001 0.000 0.988 49 G CA 0.550 45.645 45.100 -0.008 0.000 0.625 49 G HN 0.843 nan 8.290 nan 0.000 0.527 50 S N -0.429 115.270 115.700 -0.001 0.000 2.634 50 S HA 0.720 5.183 4.470 -0.011 0.000 0.261 50 S C 0.045 174.664 174.600 0.033 0.000 1.271 50 S CA 0.829 59.042 58.200 0.021 0.000 0.985 50 S CB 1.893 65.101 63.200 0.014 0.000 0.968 50 S HN 0.798 nan 8.310 nan 0.000 0.568 51 T N 1.057 115.654 114.554 0.071 0.000 2.909 51 T HA 0.459 4.803 4.350 -0.011 0.000 0.299 51 T C -1.679 172.980 174.700 -0.069 0.000 1.073 51 T CA -0.760 61.306 62.100 -0.057 0.000 0.999 51 T CB 1.476 70.250 68.868 -0.157 0.000 1.098 51 T HN 0.646 nan 8.240 nan 0.000 0.477 52 D N 1.351 121.638 120.400 -0.187 0.000 2.175 52 D HA 0.430 5.063 4.640 -0.011 0.000 0.248 52 D C -0.943 175.186 176.300 -0.285 0.000 1.047 52 D CA -0.045 53.918 54.000 -0.061 0.000 0.883 52 D CB 1.310 42.116 40.800 0.010 0.000 1.180 52 D HN 0.414 nan 8.370 nan 0.000 0.438 53 Y N -0.007 120.353 120.300 0.099 0.000 2.425 53 Y HA 0.489 5.031 4.550 -0.013 0.000 0.344 53 Y C 1.076 177.030 175.900 0.090 0.000 0.969 53 Y CA -0.350 57.801 58.100 0.086 0.000 1.052 53 Y CB 2.200 40.707 38.460 0.079 0.000 1.215 53 Y HN 0.666 nan 8.280 nan 0.000 0.451 54 G N 1.732 110.661 108.800 0.216 0.000 2.741 54 G HA2 -0.309 3.645 3.960 -0.011 0.000 0.222 54 G HA3 -0.309 3.645 3.960 -0.011 0.000 0.222 54 G C 0.534 175.509 174.900 0.125 0.000 1.364 54 G CA -0.045 45.152 45.100 0.161 0.000 0.866 54 G HN 0.809 nan 8.290 nan 0.000 0.555 55 I N -0.263 120.369 120.570 0.103 0.000 2.315 55 I HA -0.081 4.082 4.170 -0.011 0.000 0.251 55 I C 2.112 178.263 176.117 0.057 0.000 1.125 55 I CA 2.122 63.467 61.300 0.075 0.000 1.392 55 I CB -0.118 37.893 38.000 0.018 0.000 1.065 55 I HN 0.411 nan 8.210 nan 0.000 0.424 56 L N 0.189 121.466 121.223 0.090 0.000 2.857 56 L HA 0.220 4.553 4.340 -0.011 0.000 0.249 56 L C 0.104 177.188 176.870 0.356 0.000 1.172 56 L CA -0.185 54.743 54.840 0.147 0.000 0.980 56 L CB 0.020 42.143 42.059 0.107 0.000 1.299 56 L HN 0.137 nan 8.230 nan 0.000 0.535 57 Q N 1.288 121.232 119.800 0.239 0.000 2.431 57 Q HA -0.186 4.147 4.340 -0.011 0.000 0.344 57 Q C -0.131 176.014 176.000 0.242 0.000 1.384 57 Q CA 0.984 56.917 55.803 0.218 0.000 0.984 57 Q CB -1.541 27.311 28.738 0.189 0.000 1.204 57 Q HN 0.513 nan 8.270 nan 0.000 0.392 58 I N 1.072 121.796 120.570 0.257 0.000 2.496 58 I HA 0.047 4.210 4.170 -0.011 0.000 0.285 58 I C 1.315 177.619 176.117 0.313 0.000 1.080 58 I CA 0.037 61.469 61.300 0.219 0.000 1.404 58 I CB 0.521 38.628 38.000 0.179 0.000 1.403 58 I HN 0.185 nan 8.210 nan 0.000 0.539 59 N N 3.811 122.722 118.700 0.352 0.000 2.514 59 N HA 0.013 4.746 4.740 -0.011 0.000 0.277 59 N C 0.982 176.723 175.510 0.386 0.000 1.126 59 N CA -0.090 53.181 53.050 0.368 0.000 0.978 59 N CB 1.312 40.004 38.487 0.341 0.000 1.106 59 N HN 0.709 nan 8.380 nan 0.000 0.461 60 S N 3.299 119.174 115.700 0.292 0.000 2.489 60 S HA -0.084 4.380 4.470 -0.011 0.000 0.228 60 S C 1.743 176.344 174.600 0.001 0.000 0.995 60 S CA 0.308 58.616 58.200 0.180 0.000 0.934 60 S CB 0.004 63.343 63.200 0.233 0.000 0.771 60 S HN 0.706 nan 8.310 nan 0.000 0.522 61 R N -0.230 120.225 120.500 -0.075 0.000 2.115 61 R HA -0.012 4.321 4.340 -0.011 0.000 0.230 61 R C 1.143 176.999 176.300 -0.740 0.000 1.111 61 R CA 1.797 57.645 56.100 -0.419 0.000 0.976 61 R CB -0.121 29.877 30.300 -0.503 0.000 0.870 61 R HN 0.631 nan 8.270 nan 0.000 0.445 62 W N -2.917 118.199 121.300 -0.307 0.000 3.097 62 W HA 0.247 4.899 4.660 -0.012 0.000 0.245 62 W C 1.052 177.104 176.519 -0.778 0.000 1.120 62 W CA -0.748 56.191 57.345 -0.677 0.000 1.468 62 W CB -0.098 28.668 29.460 -1.156 0.000 0.851 62 W HN 0.001 nan 8.180 nan 0.000 0.692 63 W N 0.124 121.546 121.300 0.204 0.000 2.907 63 W HA 0.284 4.938 4.660 -0.011 0.000 0.271 63 W C 0.778 177.328 176.519 0.052 0.000 1.253 63 W CA 0.035 57.449 57.345 0.116 0.000 1.501 63 W CB -0.174 29.345 29.460 0.098 0.000 1.047 63 W HN -0.292 nan 8.180 nan 0.000 0.610 64 c N -0.865 117.845 118.600 0.183 0.000 3.291 64 c HA 0.667 5.230 4.570 -0.011 0.000 0.316 64 c C -0.747 173.336 174.090 -0.011 0.000 1.391 64 c CA -1.359 55.011 56.329 0.069 0.000 1.394 64 c CB 1.062 43.588 42.510 0.026 0.000 1.744 64 c HN 0.149 nan 8.230 nan 0.000 0.461 65 N N 0.778 119.448 118.700 -0.051 0.000 2.424 65 N HA 0.495 5.229 4.740 -0.011 0.000 0.271 65 N C 0.018 175.467 175.510 -0.102 0.000 0.985 65 N CA -0.093 52.919 53.050 -0.064 0.000 0.921 65 N CB 1.083 39.541 38.487 -0.049 0.000 1.149 65 N HN 0.850 nan 8.380 nan 0.000 0.492 66 D N 2.251 122.603 120.400 -0.079 0.000 2.469 66 D HA 0.189 4.822 4.640 -0.011 0.000 0.213 66 D C 1.072 177.360 176.300 -0.019 0.000 1.135 66 D CA 0.190 54.146 54.000 -0.073 0.000 0.834 66 D CB -0.363 40.423 40.800 -0.024 0.000 1.009 66 D HN 0.706 nan 8.370 nan 0.000 0.507 67 G N 2.182 110.966 108.800 -0.025 0.000 2.189 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G C 0.841 175.736 174.900 -0.009 0.000 0.975 67 G CA 0.592 45.681 45.100 -0.018 0.000 0.644 67 G HN 0.665 nan 8.290 nan 0.000 0.537 68 R N -1.121 119.380 120.500 0.002 0.000 2.615 68 R HA 0.406 4.739 4.340 -0.011 0.000 0.448 68 R C -0.400 175.898 176.300 -0.003 0.000 1.009 68 R CA 0.215 56.318 56.100 0.005 0.000 1.111 68 R CB 0.022 30.336 30.300 0.025 0.000 1.461 68 R HN 0.143 nan 8.270 nan 0.000 0.587 69 T N 2.681 117.221 114.554 -0.023 0.000 3.250 69 T HA 0.316 4.659 4.350 -0.011 0.000 0.391 69 T C -2.647 172.003 174.700 -0.084 0.000 1.502 69 T CA -1.441 60.630 62.100 -0.047 0.000 1.320 69 T CB 1.497 70.336 68.868 -0.049 0.000 1.102 69 T HN 0.016 nan 8.240 nan 0.000 0.610 70 P HA 0.171 nan 4.420 nan 0.000 0.255 70 P C 1.136 178.361 177.300 -0.125 0.000 1.161 70 P CA 1.315 64.365 63.100 -0.084 0.000 0.768 70 P CB 0.075 31.737 31.700 -0.064 0.000 0.746 71 G N 2.064 110.783 108.800 -0.136 0.000 2.175 71 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.244 71 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.244 71 G C 0.568 175.309 174.900 -0.266 0.000 0.982 71 G CA 0.108 45.097 45.100 -0.185 0.000 0.641 71 G HN 0.768 nan 8.290 nan 0.000 0.527 72 S N -0.478 115.077 115.700 -0.242 0.000 2.559 72 S HA 0.320 4.784 4.470 -0.011 0.000 0.282 72 S C 1.678 176.125 174.600 -0.256 0.000 1.336 72 S CA 1.053 59.084 58.200 -0.283 0.000 1.037 72 S CB 0.549 63.646 63.200 -0.171 0.000 0.853 72 S HN 0.489 nan 8.310 nan 0.000 0.523 73 R N 1.481 121.814 120.500 -0.279 0.000 2.279 73 R HA 0.158 4.491 4.340 -0.011 0.000 0.195 73 R C 0.204 176.446 176.300 -0.097 0.000 0.905 73 R CA 0.302 56.297 56.100 -0.175 0.000 1.044 73 R CB -0.187 30.027 30.300 -0.144 0.000 1.056 73 R HN 0.809 nan 8.270 nan 0.000 0.535 74 N N 1.372 120.022 118.700 -0.083 0.000 2.714 74 N HA -0.176 4.557 4.740 -0.011 0.000 0.253 74 N C 0.257 175.785 175.510 0.031 0.000 1.024 74 N CA 0.197 53.241 53.050 -0.010 0.000 0.726 74 N CB -1.134 37.344 38.487 -0.014 0.000 0.908 74 N HN 0.257 nan 8.380 nan 0.000 0.542 75 L N -1.390 119.855 121.223 0.036 0.000 2.201 75 L HA -0.135 4.199 4.340 -0.011 0.000 0.212 75 L C 1.951 178.959 176.870 0.229 0.000 1.105 75 L CA 1.200 56.103 54.840 0.106 0.000 0.775 75 L CB -0.180 41.879 42.059 -0.001 0.000 0.913 75 L HN 0.489 nan 8.230 nan 0.000 0.440 76 c N -0.310 118.457 118.600 0.278 0.000 2.697 76 c HA 0.136 4.699 4.570 -0.011 0.000 0.267 76 c C 0.981 175.136 174.090 0.109 0.000 1.278 76 c CA -0.627 55.826 56.329 0.207 0.000 1.708 76 c CB -1.415 41.221 42.510 0.210 0.000 1.860 76 c HN 0.582 nan 8.230 nan 0.000 0.589 77 N N 1.666 120.417 118.700 0.085 0.000 2.727 77 N HA -0.172 4.562 4.740 -0.011 0.000 0.251 77 N C -0.697 174.830 175.510 0.028 0.000 1.040 77 N CA 1.450 54.527 53.050 0.044 0.000 0.712 77 N CB -1.193 37.317 38.487 0.039 0.000 0.912 77 N HN 0.763 nan 8.380 nan 0.000 0.545 78 I N -4.051 116.532 120.570 0.022 0.000 2.908 78 I HA 0.590 4.753 4.170 -0.011 0.000 0.300 78 I C -2.856 173.243 176.117 -0.030 0.000 1.385 78 I CA -2.077 59.222 61.300 -0.001 0.000 1.004 78 I CB 2.828 40.830 38.000 0.003 0.000 1.309 78 I HN -0.270 nan 8.210 nan 0.000 0.449 79 P HA 0.169 nan 4.420 nan 0.000 0.279 79 P C 0.512 177.719 177.300 -0.155 0.000 1.239 79 P CA -0.179 62.866 63.100 -0.092 0.000 0.789 79 P CB 1.537 33.194 31.700 -0.071 0.000 0.933 80 c N 1.777 120.202 118.600 -0.292 0.000 2.410 80 c HA -0.139 4.424 4.570 -0.011 0.000 0.281 80 c C 2.970 176.790 174.090 -0.450 0.000 1.318 80 c CA 1.851 57.842 56.329 -0.563 0.000 1.776 80 c CB -1.952 39.769 42.510 -1.315 0.000 1.942 80 c HN 0.721 nan 8.230 nan 0.000 0.508 81 S N 1.860 117.397 115.700 -0.272 0.000 2.419 81 S HA -0.116 4.348 4.470 -0.011 0.000 0.235 81 S C 1.883 176.461 174.600 -0.037 0.000 1.019 81 S CA 1.315 59.460 58.200 -0.093 0.000 0.982 81 S CB -0.502 62.672 63.200 -0.044 0.000 0.789 81 S HN 0.664 nan 8.310 nan 0.000 0.490 82 A N 1.459 124.247 122.820 -0.053 0.000 2.125 82 A HA 0.245 4.558 4.320 -0.011 0.000 0.219 82 A C 2.049 179.632 177.584 -0.002 0.000 1.156 82 A CA 0.903 52.928 52.037 -0.021 0.000 0.671 82 A CB -0.686 18.299 19.000 -0.026 0.000 0.794 82 A HN 0.599 nan 8.150 nan 0.000 0.459 83 L N -0.975 120.251 121.223 0.005 0.000 2.591 83 L HA 0.123 4.457 4.340 -0.011 0.000 0.228 83 L C 1.364 178.291 176.870 0.095 0.000 1.133 83 L CA 0.117 54.988 54.840 0.052 0.000 0.880 83 L CB -0.096 42.017 42.059 0.090 0.000 1.033 83 L HN 0.338 nan 8.230 nan 0.000 0.450 84 L N -1.811 119.468 121.223 0.094 0.000 2.640 84 L HA 0.160 4.493 4.340 -0.011 0.000 0.230 84 L C 1.333 178.255 176.870 0.086 0.000 1.123 84 L CA -0.147 54.761 54.840 0.113 0.000 0.900 84 L CB 0.174 42.311 42.059 0.131 0.000 1.146 84 L HN 0.049 nan 8.230 nan 0.000 0.484 85 S N 0.199 115.938 115.700 0.064 0.000 2.566 85 S HA -0.032 4.431 4.470 -0.011 0.000 0.280 85 S C 1.543 176.190 174.600 0.078 0.000 1.343 85 S CA 0.240 58.473 58.200 0.054 0.000 1.036 85 S CB 0.917 64.138 63.200 0.035 0.000 0.866 85 S HN 0.421 nan 8.310 nan 0.000 0.526 86 S N 1.815 117.552 115.700 0.061 0.000 2.481 86 S HA -0.031 4.432 4.470 -0.011 0.000 0.231 86 S C 0.421 175.095 174.600 0.123 0.000 0.996 86 S CA 0.324 58.563 58.200 0.066 0.000 0.942 86 S CB -0.203 62.992 63.200 -0.008 0.000 0.768 86 S HN 0.767 nan 8.310 nan 0.000 0.520 87 D N 2.081 122.535 120.400 0.090 0.000 2.347 87 D HA 0.186 4.819 4.640 -0.011 0.000 0.235 87 D C 0.999 177.328 176.300 0.048 0.000 1.149 87 D CA -0.684 53.370 54.000 0.090 0.000 0.850 87 D CB 0.796 41.628 40.800 0.053 0.000 1.061 87 D HN 0.455 nan 8.370 nan 0.000 0.487 88 I N 1.053 121.638 120.570 0.025 0.000 3.646 88 I HA -0.027 4.136 4.170 -0.011 0.000 0.301 88 I C 1.110 177.046 176.117 -0.302 0.000 1.276 88 I CA -0.099 61.127 61.300 -0.124 0.000 1.254 88 I CB -0.204 37.670 38.000 -0.210 0.000 1.020 88 I HN 0.074 nan 8.210 nan 0.000 0.473 89 T N 1.865 116.237 114.554 -0.303 0.000 2.665 89 T HA -0.221 4.122 4.350 -0.011 0.000 0.268 89 T C 2.165 176.727 174.700 -0.230 0.000 1.035 89 T CA 2.050 63.932 62.100 -0.363 0.000 1.151 89 T CB -0.305 68.496 68.868 -0.113 0.000 0.862 89 T HN 0.655 nan 8.240 nan 0.000 0.438 90 A N 1.216 123.958 122.820 -0.130 0.000 1.877 90 A HA -0.099 4.214 4.320 -0.011 0.000 0.216 90 A C 2.659 180.182 177.584 -0.102 0.000 1.186 90 A CA 2.014 53.998 52.037 -0.087 0.000 0.620 90 A CB -1.002 17.972 19.000 -0.043 0.000 0.822 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 S N -0.548 115.087 115.700 -0.108 0.000 2.370 91 S HA -0.146 4.317 4.470 -0.011 0.000 0.226 91 S C 1.917 176.416 174.600 -0.169 0.000 1.033 91 S CA 1.531 59.674 58.200 -0.094 0.000 1.011 91 S CB -0.459 62.692 63.200 -0.082 0.000 0.852 91 S HN 0.350 nan 8.310 nan 0.000 0.457 92 V N 2.452 122.198 119.914 -0.280 0.000 2.343 92 V HA -0.208 3.905 4.120 -0.011 0.000 0.247 92 V C 1.792 177.682 176.094 -0.341 0.000 1.051 92 V CA 1.820 63.889 62.300 -0.385 0.000 1.036 92 V CB -0.966 30.552 31.823 -0.508 0.000 0.654 92 V HN 0.514 nan 8.190 nan 0.000 0.451 93 N N -0.940 117.609 118.700 -0.251 0.000 2.188 93 N HA -0.200 4.533 4.740 -0.011 0.000 0.184 93 N C 1.877 177.298 175.510 -0.148 0.000 1.018 93 N CA 1.445 54.380 53.050 -0.190 0.000 0.858 93 N CB -0.297 38.120 38.487 -0.117 0.000 0.989 93 N HN 0.501 nan 8.380 nan 0.000 0.426 94 c N 0.768 119.297 118.600 -0.118 0.000 2.457 94 c HA 0.176 4.740 4.570 -0.011 0.000 0.278 94 c C 2.860 176.849 174.090 -0.168 0.000 1.309 94 c CA 0.706 56.979 56.329 -0.093 0.000 1.735 94 c CB -1.123 41.366 42.510 -0.035 0.000 1.992 94 c HN 0.474 nan 8.230 nan 0.000 0.493 95 A N 0.296 123.043 122.820 -0.121 0.000 1.933 95 A HA -0.185 4.128 4.320 -0.011 0.000 0.218 95 A C 2.201 179.766 177.584 -0.032 0.000 1.175 95 A CA 1.758 53.814 52.037 0.031 0.000 0.628 95 A CB -0.585 18.396 19.000 -0.031 0.000 0.814 95 A HN 0.751 nan 8.150 nan 0.000 0.444 96 K N -0.182 120.068 120.400 -0.250 0.000 2.147 96 K HA -0.132 4.181 4.320 -0.011 0.000 0.205 96 K C 1.936 178.533 176.600 -0.006 0.000 1.049 96 K CA 1.559 57.664 56.287 -0.303 0.000 0.936 96 K CB -0.110 32.042 32.500 -0.580 0.000 0.722 96 K HN 0.490 nan 8.250 nan 0.000 0.446 97 K N 0.417 120.784 120.400 -0.056 0.000 2.116 97 K HA -0.008 4.305 4.320 -0.011 0.000 0.203 97 K C 2.098 178.637 176.600 -0.101 0.000 1.052 97 K CA 0.893 57.180 56.287 -0.001 0.000 0.952 97 K CB -0.039 32.488 32.500 0.046 0.000 0.729 97 K HN 0.089 nan 8.250 nan 0.000 0.446 98 I N 0.844 121.175 120.570 -0.398 0.000 2.142 98 I HA -0.246 3.917 4.170 -0.011 0.000 0.240 98 I C 2.384 178.402 176.117 -0.165 0.000 1.078 98 I CA 0.949 61.866 61.300 -0.637 0.000 1.343 98 I CB -0.323 37.053 38.000 -1.039 0.000 1.046 98 I HN -0.054 nan 8.210 nan 0.000 0.405 99 V N 0.024 120.000 119.914 0.103 0.000 2.759 99 V HA -0.210 3.903 4.120 -0.011 0.000 0.256 99 V C 2.272 178.476 176.094 0.184 0.000 1.080 99 V CA 2.017 64.443 62.300 0.211 0.000 1.101 99 V CB -0.128 31.945 31.823 0.417 0.000 0.698 99 V HN 0.375 nan 8.190 nan 0.000 0.477 100 S N -0.542 115.266 115.700 0.179 0.000 2.522 100 S HA 0.002 4.466 4.470 -0.011 0.000 0.227 100 S C 0.692 175.355 174.600 0.105 0.000 0.986 100 S CA 0.150 58.444 58.200 0.157 0.000 0.929 100 S CB -0.223 63.078 63.200 0.170 0.000 0.769 100 S HN 0.686 nan 8.310 nan 0.000 0.529 101 D N 0.628 121.078 120.400 0.085 0.000 2.369 101 D HA 0.411 5.044 4.640 -0.011 0.000 0.241 101 D C 1.276 177.604 176.300 0.046 0.000 1.271 101 D CA 0.512 54.553 54.000 0.068 0.000 0.942 101 D CB 0.390 41.231 40.800 0.069 0.000 1.129 101 D HN 0.065 nan 8.370 nan 0.000 0.476 102 A N 0.974 123.810 122.820 0.025 0.000 1.986 102 A HA -0.215 4.098 4.320 -0.011 0.000 0.220 102 A C 1.559 179.162 177.584 0.032 0.000 1.171 102 A CA 1.511 53.562 52.037 0.023 0.000 0.640 102 A CB -0.388 18.614 19.000 0.004 0.000 0.811 102 A HN 0.505 nan 8.150 nan 0.000 0.451 103 N N -0.654 118.057 118.700 0.018 0.000 2.336 103 N HA 0.260 4.993 4.740 -0.011 0.000 0.189 103 N C 1.225 176.767 175.510 0.054 0.000 1.113 103 N CA 0.960 54.029 53.050 0.033 0.000 0.858 103 N CB 0.072 38.564 38.487 0.007 0.000 0.970 103 N HN 0.635 nan 8.380 nan 0.000 0.471 104 G N 1.666 110.498 108.800 0.054 0.000 2.566 104 G HA2 -0.368 3.586 3.960 -0.011 0.000 0.280 104 G HA3 -0.368 3.586 3.960 -0.011 0.000 0.280 104 G C 0.851 175.664 174.900 -0.145 0.000 1.225 104 G CA 0.399 45.528 45.100 0.048 0.000 0.966 104 G HN 0.245 nan 8.290 nan 0.000 0.560 105 M N 1.553 120.830 119.600 -0.538 0.000 2.630 105 M HA 0.018 4.491 4.480 -0.011 0.000 0.254 105 M C 2.006 178.216 176.300 -0.151 0.000 1.092 105 M CA 0.630 55.449 55.300 -0.802 0.000 1.087 105 M CB -0.373 30.780 32.600 -2.412 0.000 1.453 105 M HN 0.477 nan 8.290 nan 0.000 0.509 106 N N 0.870 119.632 118.700 0.103 0.000 2.573 106 N HA -0.060 4.673 4.740 -0.011 0.000 0.187 106 N C 1.519 177.110 175.510 0.135 0.000 1.107 106 N CA 0.902 54.127 53.050 0.292 0.000 0.918 106 N CB 0.010 38.636 38.487 0.232 0.000 0.966 106 N HN 0.337 nan 8.380 nan 0.000 0.448 107 A N 0.039 122.851 122.820 -0.013 0.000 2.121 107 A HA -0.087 4.226 4.320 -0.011 0.000 0.218 107 A C 0.616 178.032 177.584 -0.281 0.000 1.154 107 A CA 0.428 52.320 52.037 -0.241 0.000 0.679 107 A CB -0.137 18.531 19.000 -0.554 0.000 0.795 107 A HN 0.280 nan 8.150 nan 0.000 0.458 108 W N -0.214 121.081 121.300 -0.008 0.000 2.283 108 W HA 0.348 5.001 4.660 -0.011 0.000 0.317 108 W C 1.067 177.655 176.519 0.115 0.000 1.042 108 W CA -0.800 56.567 57.345 0.037 0.000 1.348 108 W CB 1.229 30.682 29.460 -0.011 0.000 1.216 108 W HN 0.025 nan 8.180 nan 0.000 0.404 109 V N 4.891 124.942 119.914 0.228 0.000 2.392 109 V HA -0.320 3.793 4.120 -0.011 0.000 0.249 109 V C 1.994 178.179 176.094 0.152 0.000 1.059 109 V CA 3.063 65.458 62.300 0.157 0.000 1.051 109 V CB -0.324 31.554 31.823 0.092 0.000 0.658 109 V HN 0.603 nan 8.190 nan 0.000 0.455 110 A N -1.213 121.721 122.820 0.189 0.000 1.933 110 A HA -0.253 4.060 4.320 -0.011 0.000 0.218 110 A C 1.937 179.607 177.584 0.144 0.000 1.175 110 A CA 1.884 54.004 52.037 0.139 0.000 0.628 110 A CB -1.046 18.064 19.000 0.184 0.000 0.814 110 A HN 0.874 nan 8.150 nan 0.000 0.444 111 W N 0.509 121.842 121.300 0.055 0.000 2.379 111 W HA -0.134 4.519 4.660 -0.012 0.000 0.307 111 W C 2.404 178.925 176.519 0.005 0.000 1.200 111 W CA 1.904 59.246 57.345 -0.005 0.000 1.297 111 W CB -0.232 29.181 29.460 -0.078 0.000 1.140 111 W HN 0.271 nan 8.180 nan 0.000 0.507 112 R N 0.150 120.709 120.500 0.098 0.000 2.083 112 R HA -0.198 4.135 4.340 -0.011 0.000 0.237 112 R C 1.843 178.013 176.300 -0.218 0.000 1.137 112 R CA 2.010 58.044 56.100 -0.110 0.000 0.951 112 R CB -0.559 29.812 30.300 0.118 0.000 0.851 112 R HN 0.173 nan 8.270 nan 0.000 0.434 113 N N -0.124 118.500 118.700 -0.126 0.000 2.376 113 N HA -0.041 4.692 4.740 -0.011 0.000 0.177 113 N C 1.004 176.388 175.510 -0.209 0.000 1.024 113 N CA 0.958 53.921 53.050 -0.145 0.000 0.893 113 N CB 0.225 38.656 38.487 -0.094 0.000 0.980 113 N HN 0.291 nan 8.380 nan 0.000 0.439 114 R N -1.562 118.786 120.500 -0.252 0.000 2.469 114 R HA 0.332 4.665 4.340 -0.011 0.000 0.250 114 R C 0.933 177.115 176.300 -0.198 0.000 0.909 114 R CA 0.034 55.938 56.100 -0.325 0.000 1.050 114 R CB 0.496 30.400 30.300 -0.660 0.000 1.256 114 R HN 0.127 nan 8.270 nan 0.000 0.550 115 c N 0.438 118.873 118.600 -0.275 0.000 2.553 115 c HA 0.188 4.751 4.570 -0.011 0.000 0.447 115 c C 0.992 174.787 174.090 -0.491 0.000 1.351 115 c CA -0.496 55.677 56.329 -0.261 0.000 2.354 115 c CB 0.102 42.453 42.510 -0.266 0.000 2.905 115 c HN 0.262 nan 8.230 nan 0.000 0.554 116 K N 1.443 121.249 120.400 -0.989 0.000 2.473 116 K HA 0.265 4.578 4.320 -0.011 0.000 0.277 116 K C 1.090 177.468 176.600 -0.371 0.000 1.052 116 K CA 1.280 57.013 56.287 -0.923 0.000 1.114 116 K CB -0.289 31.591 32.500 -1.033 0.000 0.869 116 K HN 0.692 nan 8.250 nan 0.000 0.481 117 G N 2.654 111.335 108.800 -0.199 0.000 2.143 117 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.248 117 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.248 117 G C 0.088 174.957 174.900 -0.052 0.000 0.991 117 G CA 0.680 45.726 45.100 -0.090 0.000 0.689 117 G HN 0.829 nan 8.290 nan 0.000 0.522 118 T N -2.987 111.548 114.554 -0.031 0.000 2.938 118 T HA 0.567 4.910 4.350 -0.011 0.000 0.285 118 T C -0.185 174.552 174.700 0.061 0.000 1.028 118 T CA 0.046 62.157 62.100 0.019 0.000 1.005 118 T CB 2.141 71.040 68.868 0.052 0.000 1.157 118 T HN 0.040 nan 8.240 nan 0.000 0.550 119 D N 1.287 121.720 120.400 0.055 0.000 2.489 119 D HA 0.127 4.760 4.640 -0.011 0.000 0.237 119 D C 1.630 177.995 176.300 0.107 0.000 1.212 119 D CA -0.280 53.754 54.000 0.055 0.000 1.058 119 D CB -0.346 40.460 40.800 0.010 0.000 1.098 119 D HN 0.528 nan 8.370 nan 0.000 0.509 120 V N 1.080 121.107 119.914 0.188 0.000 2.913 120 V HA -0.229 3.884 4.120 -0.011 0.000 0.260 120 V C 1.746 178.017 176.094 0.295 0.000 1.098 120 V CA 1.119 63.629 62.300 0.350 0.000 1.121 120 V CB -0.818 31.212 31.823 0.345 0.000 0.714 120 V HN 0.263 nan 8.190 nan 0.000 0.487 121 Q N 1.624 121.519 119.800 0.158 0.000 2.291 121 Q HA 0.043 4.376 4.340 -0.011 0.000 0.206 121 Q C 2.376 178.417 176.000 0.068 0.000 0.976 121 Q CA 1.843 57.716 55.803 0.116 0.000 0.875 121 Q CB -0.722 28.059 28.738 0.070 0.000 0.927 121 Q HN 0.759 nan 8.270 nan 0.000 0.450 122 A N -0.244 122.564 122.820 -0.021 0.000 1.978 122 A HA -0.174 4.139 4.320 -0.011 0.000 0.220 122 A C 1.397 178.858 177.584 -0.205 0.000 1.170 122 A CA 1.042 52.975 52.037 -0.174 0.000 0.636 122 A CB -0.929 17.870 19.000 -0.335 0.000 0.810 122 A HN 0.593 nan 8.150 nan 0.000 0.448 123 W N 0.072 121.413 121.300 0.069 0.000 2.525 123 W HA 0.037 4.689 4.660 -0.013 0.000 0.259 123 W C 1.656 178.209 176.519 0.058 0.000 1.253 123 W CA 0.911 58.301 57.345 0.075 0.000 1.262 123 W CB -0.134 29.382 29.460 0.094 0.000 1.122 123 W HN 0.525 nan 8.180 nan 0.000 0.607 124 I N -2.441 118.256 120.570 0.210 0.000 4.154 124 I HA 0.322 4.485 4.170 -0.011 0.000 0.334 124 I C 1.128 177.290 176.117 0.074 0.000 1.371 124 I CA -0.609 60.773 61.300 0.137 0.000 1.110 124 I CB -0.353 37.724 38.000 0.128 0.000 1.085 124 I HN -0.304 nan 8.210 nan 0.000 0.398 125 R N 2.147 122.674 120.500 0.045 0.000 2.679 125 R HA 0.255 4.589 4.340 -0.011 0.000 0.268 125 R C 1.273 177.583 176.300 0.016 0.000 1.044 125 R CA 1.490 57.599 56.100 0.016 0.000 1.105 125 R CB 0.374 30.664 30.300 -0.017 0.000 0.989 125 R HN 0.530 nan 8.270 nan 0.000 0.447 126 G N 2.182 110.989 108.800 0.012 0.000 2.184 126 G HA2 -0.310 3.643 3.960 -0.011 0.000 0.264 126 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.264 126 G C -0.047 174.864 174.900 0.018 0.000 0.975 126 G CA 0.331 45.438 45.100 0.012 0.000 0.642 126 G HN 0.671 nan 8.290 nan 0.000 0.536 127 c N 0.346 118.961 118.600 0.024 0.000 2.401 127 c HA 0.674 5.237 4.570 -0.011 0.000 0.365 127 c C 1.078 175.179 174.090 0.017 0.000 1.250 127 c CA -0.836 55.507 56.329 0.023 0.000 2.131 127 c CB 1.047 43.574 42.510 0.029 0.000 2.445 127 c HN 0.536 nan 8.230 nan 0.000 0.550 128 R N 2.569 123.076 120.500 0.013 0.000 2.308 128 R HA 0.533 4.866 4.340 -0.011 0.000 0.325 128 R C -0.717 175.588 176.300 0.008 0.000 1.161 128 R CA 0.080 56.185 56.100 0.009 0.000 1.022 128 R CB -0.181 30.122 30.300 0.006 0.000 1.091 128 R HN 0.707 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502