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 3ccl_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 R N 0.772 121.297 120.500 0.043 0.000 2.640 2 R HA 0.342 4.682 4.340 0.000 0.000 0.270 2 R C 0.780 177.130 176.300 0.084 0.000 1.024 2 R CA 0.844 56.965 56.100 0.035 0.000 1.085 2 R CB 0.416 30.713 30.300 -0.005 0.000 0.963 2 R HN 0.913 nan 8.270 nan 0.000 0.426 3 S N 1.391 117.133 115.700 0.070 0.000 2.632 3 S HA 0.265 4.735 4.470 0.000 0.000 0.271 3 S C 1.154 175.823 174.600 0.114 0.000 1.260 3 S CA -0.370 57.868 58.200 0.064 0.000 1.010 3 S CB 1.859 65.133 63.200 0.123 0.000 0.965 3 S HN 0.676 nan 8.310 nan 0.000 0.534 4 A N 1.004 123.786 122.820 -0.064 0.000 1.972 4 A HA 0.023 4.343 4.320 0.000 0.000 0.219 4 A C 1.729 179.370 177.584 0.095 0.000 1.169 4 A CA 1.136 53.166 52.037 -0.012 0.000 0.635 4 A CB -1.295 17.552 19.000 -0.256 0.000 0.810 4 A HN 0.935 nan 8.150 nan 0.000 0.446 5 Y N 1.028 121.414 120.300 0.144 0.000 2.181 5 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 5 Y C 3.053 179.003 175.900 0.084 0.000 1.146 5 Y CA 1.228 59.384 58.100 0.094 0.000 1.164 5 Y CB -0.416 38.072 38.460 0.046 0.000 0.982 5 Y HN 0.485 nan 8.280 nan 0.000 0.515 6 S N -0.364 115.450 115.700 0.191 0.000 2.440 6 S HA -0.279 4.191 4.470 0.000 0.000 0.240 6 S C 1.496 176.047 174.600 -0.081 0.000 1.014 6 S CA 1.415 59.617 58.200 0.004 0.000 0.980 6 S CB -0.980 62.145 63.200 -0.126 0.000 0.775 6 S HN 0.534 nan 8.310 nan 0.000 0.499 7 Y N 1.304 121.648 120.300 0.074 0.000 2.286 7 Y HA 0.270 4.820 4.550 0.000 0.000 0.293 7 Y C 2.281 178.239 175.900 0.098 0.000 1.124 7 Y CA 0.739 58.877 58.100 0.063 0.000 1.178 7 Y CB -0.295 38.186 38.460 0.035 0.000 1.010 7 Y HN 0.249 nan 8.280 nan 0.000 0.536 8 I N -0.335 120.401 120.570 0.277 0.000 2.252 8 I HA -0.265 3.905 4.170 0.000 0.000 0.245 8 I C 2.576 178.859 176.117 0.277 0.000 1.102 8 I CA 1.269 62.730 61.300 0.269 0.000 1.385 8 I CB -0.369 37.764 38.000 0.222 0.000 1.064 8 I HN 0.085 nan 8.210 nan 0.000 0.414 9 R N 1.164 121.771 120.500 0.177 0.000 2.070 9 R HA -0.226 4.114 4.340 0.000 0.000 0.233 9 R C 2.173 178.560 176.300 0.144 0.000 1.137 9 R CA 2.046 58.226 56.100 0.133 0.000 0.945 9 R CB -0.364 29.973 30.300 0.062 0.000 0.845 9 R HN 0.310 nan 8.270 nan 0.000 0.430 10 D N -0.377 120.072 120.400 0.082 0.000 2.182 10 D HA -0.156 4.484 4.640 0.000 0.000 0.201 10 D C 1.552 177.894 176.300 0.069 0.000 0.986 10 D CA 1.285 55.313 54.000 0.046 0.000 0.847 10 D CB 0.139 40.923 40.800 -0.027 0.000 0.942 10 D HN 0.451 nan 8.370 nan 0.000 0.467 11 A N -0.005 122.878 122.820 0.105 0.000 1.898 11 A HA -0.157 4.163 4.320 0.000 0.000 0.216 11 A C 1.823 179.373 177.584 -0.056 0.000 1.181 11 A CA 0.777 52.829 52.037 0.025 0.000 0.620 11 A CB -1.213 17.808 19.000 0.035 0.000 0.819 11 A HN 0.322 nan 8.150 nan 0.000 0.442 12 W N 0.543 121.861 121.300 0.030 0.000 2.825 12 W HA 0.063 4.723 4.660 -0.000 0.000 0.243 12 W C 1.883 178.419 176.519 0.028 0.000 1.293 12 W CA 0.972 58.337 57.345 0.032 0.000 1.403 12 W CB 0.099 29.575 29.460 0.027 0.000 1.134 12 W HN 0.300 nan 8.180 nan 0.000 0.666 13 K N -0.034 120.458 120.400 0.154 0.000 2.283 13 K HA -0.058 4.262 4.320 0.000 0.000 0.202 13 K C 0.167 176.800 176.600 0.054 0.000 1.048 13 K CA 0.778 57.126 56.287 0.101 0.000 0.948 13 K CB -0.099 32.439 32.500 0.063 0.000 0.742 13 K HN 0.034 nan 8.250 nan 0.000 0.458 14 N N 0.734 119.433 118.700 -0.002 0.000 2.707 14 N HA 0.091 4.831 4.740 0.000 0.000 0.249 14 N C -2.507 172.927 175.510 -0.128 0.000 1.299 14 N CA -0.852 52.174 53.050 -0.039 0.000 0.769 14 N CB 1.554 40.020 38.487 -0.034 0.000 1.236 14 N HN -0.027 nan 8.380 nan 0.000 0.524 15 P HA 0.029 nan 4.420 nan 0.000 0.244 15 P C 0.970 178.148 177.300 -0.204 0.000 1.211 15 P CA 0.504 63.399 63.100 -0.342 0.000 0.760 15 P CB 0.132 31.615 31.700 -0.363 0.000 0.961 16 G N -1.129 107.601 108.800 -0.117 0.000 2.850 16 G HA2 0.043 4.003 3.960 0.000 0.000 0.211 16 G HA3 0.043 4.003 3.960 0.000 0.000 0.211 16 G C 0.244 175.097 174.900 -0.079 0.000 1.124 16 G CA -0.002 45.053 45.100 -0.075 0.000 0.769 16 G HN 0.192 nan 8.290 nan 0.000 0.535 17 D N -0.172 120.175 120.400 -0.088 0.000 2.440 17 D HA 0.494 5.134 4.640 0.000 0.000 0.258 17 D C 1.136 177.381 176.300 -0.091 0.000 1.092 17 D CA 0.553 54.507 54.000 -0.076 0.000 1.016 17 D CB 1.015 41.782 40.800 -0.056 0.000 1.141 17 D HN 0.294 nan 8.370 nan 0.000 0.552 18 G N 0.145 108.902 108.800 -0.072 0.000 2.622 18 G HA2 -0.339 3.621 3.960 0.000 0.000 0.272 18 G HA3 -0.339 3.621 3.960 0.000 0.000 0.272 18 G C 0.754 175.607 174.900 -0.080 0.000 1.308 18 G CA 0.510 45.569 45.100 -0.068 0.000 0.919 18 G HN 0.543 nan 8.290 nan 0.000 0.565 19 Q N -1.007 118.753 119.800 -0.068 0.000 2.124 19 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 19 Q C 2.786 178.733 176.000 -0.087 0.000 0.977 19 Q CA 1.518 57.283 55.803 -0.064 0.000 0.850 19 Q CB -0.160 28.553 28.738 -0.041 0.000 0.901 19 Q HN 0.511 nan 8.270 nan 0.000 0.429 20 L N 0.975 122.120 121.223 -0.130 0.000 2.079 20 L HA -0.186 4.154 4.340 0.000 0.000 0.210 20 L C 2.145 178.894 176.870 -0.202 0.000 1.081 20 L CA 2.034 56.744 54.840 -0.216 0.000 0.752 20 L CB -0.874 40.948 42.059 -0.395 0.000 0.896 20 L HN 0.139 nan 8.230 nan 0.000 0.433 21 A N -0.907 121.819 122.820 -0.157 0.000 1.883 21 A HA -0.285 4.035 4.320 0.000 0.000 0.217 21 A C 2.348 179.900 177.584 -0.054 0.000 1.186 21 A CA 1.901 53.871 52.037 -0.111 0.000 0.624 21 A CB -0.748 18.193 19.000 -0.098 0.000 0.822 21 A HN 0.594 nan 8.150 nan 0.000 0.444 22 E N -0.488 119.676 120.200 -0.061 0.000 2.077 22 E HA -0.140 4.210 4.350 0.000 0.000 0.193 22 E C 1.997 178.622 176.600 0.043 0.000 0.989 22 E CA 0.854 57.241 56.400 -0.021 0.000 0.800 22 E CB -0.176 29.490 29.700 -0.057 0.000 0.746 22 E HN 0.614 nan 8.360 nan 0.000 0.452 23 L N 0.646 121.854 121.223 -0.024 0.000 2.017 23 L HA -0.250 4.090 4.340 0.000 0.000 0.208 23 L C 2.717 179.522 176.870 -0.108 0.000 1.073 23 L CA 1.150 55.963 54.840 -0.046 0.000 0.745 23 L CB -0.266 41.763 42.059 -0.049 0.000 0.894 23 L HN 0.241 nan 8.230 nan 0.000 0.432 24 Q N -1.248 118.476 119.800 -0.128 0.000 2.084 24 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 24 Q C 1.846 177.741 176.000 -0.175 0.000 0.978 24 Q CA 1.848 57.524 55.803 -0.211 0.000 0.844 24 Q CB -0.546 28.105 28.738 -0.146 0.000 0.898 24 Q HN 0.620 nan 8.270 nan 0.000 0.426 25 W N 1.852 123.031 121.300 -0.202 0.000 2.374 25 W HA -0.198 4.462 4.660 0.000 0.000 0.288 25 W C 1.876 178.288 176.519 -0.179 0.000 1.218 25 W CA 1.585 58.837 57.345 -0.155 0.000 1.245 25 W CB 0.160 29.555 29.460 -0.107 0.000 1.126 25 W HN 0.208 nan 8.180 nan 0.000 0.545 26 Q N -0.532 119.234 119.800 -0.057 0.000 2.061 26 Q HA -0.068 4.272 4.340 0.000 0.000 0.195 26 Q C 2.381 178.147 176.000 -0.389 0.000 0.967 26 Q CA 1.043 56.719 55.803 -0.212 0.000 0.829 26 Q CB -0.433 28.297 28.738 -0.013 0.000 0.900 26 Q HN 0.207 nan 8.270 nan 0.000 0.450 27 R N 0.858 121.075 120.500 -0.472 0.000 2.083 27 R HA -0.177 4.163 4.340 0.000 0.000 0.237 27 R C 2.254 177.854 176.300 -1.166 0.000 1.137 27 R CA 1.642 57.261 56.100 -0.801 0.000 0.951 27 R CB -0.108 29.596 30.300 -0.993 0.000 0.851 27 R HN 0.345 nan 8.270 nan 0.000 0.434 28 Q N 0.081 119.231 119.800 -1.083 0.000 2.234 28 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 28 Q C 2.068 177.826 176.000 -0.402 0.000 0.980 28 Q CA 1.370 56.680 55.803 -0.822 0.000 0.869 28 Q CB -0.018 28.434 28.738 -0.475 0.000 0.912 28 Q HN 0.487 nan 8.270 nan 0.000 0.436 29 Q N 0.358 119.908 119.800 -0.416 0.000 2.124 29 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 29 Q C 1.620 177.524 176.000 -0.160 0.000 0.977 29 Q CA 1.210 56.843 55.803 -0.284 0.000 0.850 29 Q CB 0.074 28.584 28.738 -0.380 0.000 0.901 29 Q HN 0.468 nan 8.270 nan 0.000 0.429 30 E N -0.541 119.545 120.200 -0.190 0.000 2.086 30 E HA -0.127 4.223 4.350 0.000 0.000 0.190 30 E C 1.667 178.330 176.600 0.106 0.000 0.975 30 E CA 0.465 56.837 56.400 -0.047 0.000 0.813 30 E CB 0.022 29.694 29.700 -0.046 0.000 0.768 30 E HN 0.381 nan 8.360 nan 0.000 0.457 31 W N 1.588 122.772 121.300 -0.193 0.000 2.338 31 W HA -0.100 4.560 4.660 0.000 0.000 0.304 31 W C 2.036 178.596 176.519 0.067 0.000 1.212 31 W CA 0.715 57.924 57.345 -0.227 0.000 1.264 31 W CB -0.738 28.239 29.460 -0.805 0.000 1.142 31 W HN 0.047 nan 8.180 nan 0.000 0.512 32 R N -0.151 120.565 120.500 0.361 0.000 2.193 32 R HA -0.115 4.225 4.340 0.000 0.000 0.229 32 R C 1.244 177.679 176.300 0.225 0.000 1.110 32 R CA 1.105 57.437 56.100 0.385 0.000 0.988 32 R CB -0.378 30.082 30.300 0.267 0.000 0.871 32 R HN 0.123 nan 8.270 nan 0.000 0.458 33 N N 0.486 119.281 118.700 0.159 0.000 2.280 33 N HA 0.032 4.772 4.740 0.000 0.000 0.192 33 N C -0.213 175.360 175.510 0.106 0.000 1.109 33 N CA 0.344 53.456 53.050 0.104 0.000 0.855 33 N CB 0.532 39.055 38.487 0.060 0.000 0.974 33 N HN 0.344 nan 8.380 nan 0.000 0.482 34 E N -0.416 119.872 120.200 0.146 0.000 2.330 34 E HA 0.444 4.794 4.350 0.000 0.000 0.256 34 E C 0.784 177.452 176.600 0.113 0.000 1.146 34 E CA -0.828 55.642 56.400 0.117 0.000 0.945 34 E CB 0.875 30.643 29.700 0.114 0.000 1.182 34 E HN 0.040 nan 8.360 nan 0.000 0.480 35 G N -0.331 108.515 108.800 0.077 0.000 2.486 35 G HA2 0.195 4.155 3.960 0.000 0.000 0.272 35 G HA3 0.195 4.155 3.960 0.000 0.000 0.272 35 G C 0.613 175.556 174.900 0.073 0.000 1.426 35 G CA 0.358 45.494 45.100 0.060 0.000 1.058 35 G HN 0.499 nan 8.290 nan 0.000 0.531 36 A N -1.930 120.913 122.820 0.040 0.000 1.903 36 A HA 0.427 4.747 4.320 0.000 0.000 0.213 36 A C 0.656 178.260 177.584 0.032 0.000 1.185 36 A CA 0.981 53.036 52.037 0.030 0.000 0.628 36 A CB 0.001 19.003 19.000 0.004 0.000 0.830 36 A HN 0.599 nan 8.150 nan 0.000 0.446 37 V N 1.764 121.689 119.914 0.019 0.000 2.409 37 V HA 0.388 4.508 4.120 0.000 0.000 0.290 37 V C -1.377 174.736 176.094 0.032 0.000 1.017 37 V CA -0.743 61.573 62.300 0.026 0.000 0.841 37 V CB 1.497 33.324 31.823 0.006 0.000 1.003 37 V HN 0.328 nan 8.190 nan 0.000 0.426 38 E N 3.746 123.967 120.200 0.034 0.000 2.155 38 E HA 0.355 4.705 4.350 0.000 0.000 0.264 38 E C -0.278 176.355 176.600 0.056 0.000 0.886 38 E CA -0.697 55.723 56.400 0.033 0.000 0.752 38 E CB 2.396 32.092 29.700 -0.007 0.000 1.133 38 E HN 0.620 nan 8.360 nan 0.000 0.414 39 R N 3.763 124.337 120.500 0.124 0.000 2.537 39 R HA 0.286 4.626 4.340 0.000 0.000 0.280 39 R C 0.088 176.418 176.300 0.050 0.000 1.058 39 R CA -0.029 56.149 56.100 0.130 0.000 1.057 39 R CB 0.230 30.658 30.300 0.214 0.000 0.973 39 R HN 0.583 nan 8.270 nan 0.000 0.438 40 I N 0.462 121.041 120.570 0.014 0.000 2.545 40 I HA 0.316 4.486 4.170 0.000 0.000 0.292 40 I C 0.350 176.477 176.117 0.017 0.000 1.040 40 I CA -0.940 60.365 61.300 0.008 0.000 1.068 40 I CB 2.490 40.478 38.000 -0.019 0.000 1.251 40 I HN 0.676 nan 8.210 nan 0.000 0.424 41 E N 2.971 123.191 120.200 0.032 0.000 2.058 41 E HA -0.059 4.291 4.350 0.000 0.000 0.194 41 E C 0.058 176.692 176.600 0.057 0.000 0.997 41 E CA 1.264 57.690 56.400 0.043 0.000 0.801 41 E CB 0.204 29.931 29.700 0.045 0.000 0.746 41 E HN 0.474 nan 8.360 nan 0.000 0.450 42 R N 0.378 120.903 120.500 0.042 0.000 2.750 42 R HA 0.380 4.720 4.340 0.000 0.000 0.281 42 R C -2.641 173.642 176.300 -0.028 0.000 0.972 42 R CA -2.453 53.665 56.100 0.030 0.000 0.912 42 R CB 1.050 31.379 30.300 0.049 0.000 1.187 42 R HN -0.076 nan 8.270 nan 0.000 0.464 43 P HA 0.132 nan 4.420 nan 0.000 0.271 43 P C 0.399 177.669 177.300 -0.050 0.000 1.216 43 P CA 0.061 63.079 63.100 -0.137 0.000 0.771 43 P CB 0.671 32.141 31.700 -0.382 0.000 0.864 44 T N 1.993 116.560 114.554 0.022 0.000 2.951 44 T HA -0.047 4.303 4.350 0.000 0.000 0.268 44 T C 0.659 175.329 174.700 -0.050 0.000 1.073 44 T CA 1.187 63.323 62.100 0.061 0.000 1.134 44 T CB -0.171 68.789 68.868 0.153 0.000 0.884 44 T HN 0.341 nan 8.240 nan 0.000 0.479 45 R N 1.088 121.444 120.500 -0.241 0.000 2.477 45 R HA 0.389 4.729 4.340 0.000 0.000 0.285 45 R C 0.799 176.840 176.300 -0.432 0.000 1.415 45 R CA -0.226 55.595 56.100 -0.465 0.000 1.446 45 R CB 0.418 30.171 30.300 -0.911 0.000 1.110 45 R HN 0.190 nan 8.270 nan 0.000 0.590 46 L N 1.990 123.085 121.223 -0.214 0.000 2.021 46 L HA -0.312 4.028 4.340 0.000 0.000 0.215 46 L C 2.086 178.811 176.870 -0.241 0.000 1.074 46 L CA 2.162 56.893 54.840 -0.182 0.000 0.760 46 L CB -0.167 41.906 42.059 0.024 0.000 0.889 46 L HN 0.681 nan 8.230 nan 0.000 0.433 47 D N -0.228 120.070 120.400 -0.170 0.000 2.106 47 D HA -0.324 4.316 4.640 0.000 0.000 0.191 47 D C 1.970 178.112 176.300 -0.265 0.000 0.997 47 D CA 1.710 55.591 54.000 -0.199 0.000 0.834 47 D CB -0.266 40.508 40.800 -0.043 0.000 0.956 47 D HN 0.156 nan 8.370 nan 0.000 0.448 48 K N 1.217 121.404 120.400 -0.355 0.000 2.026 48 K HA -0.014 4.306 4.320 0.000 0.000 0.208 48 K C 2.266 178.628 176.600 -0.397 0.000 1.048 48 K CA 1.795 57.826 56.287 -0.427 0.000 0.929 48 K CB -0.711 31.358 32.500 -0.719 0.000 0.713 48 K HN 0.190 nan 8.250 nan 0.000 0.439 49 A N 1.085 123.606 122.820 -0.498 0.000 1.851 49 A HA -0.223 4.097 4.320 0.000 0.000 0.216 49 A C 2.162 179.713 177.584 -0.054 0.000 1.195 49 A CA 2.053 53.927 52.037 -0.271 0.000 0.622 49 A CB -0.660 18.035 19.000 -0.508 0.000 0.831 49 A HN 0.373 nan 8.150 nan 0.000 0.444 50 R N -0.771 119.685 120.500 -0.073 0.000 2.091 50 R HA -0.122 4.218 4.340 0.000 0.000 0.238 50 R C 2.619 178.890 176.300 -0.049 0.000 1.136 50 R CA 1.476 57.573 56.100 -0.005 0.000 0.959 50 R CB -0.516 29.677 30.300 -0.178 0.000 0.856 50 R HN 0.550 nan 8.270 nan 0.000 0.437 51 S N 0.715 116.352 115.700 -0.105 0.000 2.382 51 S HA -0.158 4.312 4.470 0.000 0.000 0.228 51 S C 1.757 176.343 174.600 -0.022 0.000 1.027 51 S CA 1.245 59.400 58.200 -0.074 0.000 0.991 51 S CB 0.049 63.192 63.200 -0.095 0.000 0.823 51 S HN 0.349 nan 8.310 nan 0.000 0.469 52 Q N -0.846 118.952 119.800 -0.003 0.000 2.451 52 Q HA 0.192 4.532 4.340 0.000 0.000 0.206 52 Q C 1.347 177.399 176.000 0.086 0.000 0.947 52 Q CA 0.570 56.402 55.803 0.048 0.000 0.937 52 Q CB 0.332 29.117 28.738 0.078 0.000 1.025 52 Q HN 0.707 nan 8.270 nan 0.000 0.511 53 G N -0.076 108.777 108.800 0.088 0.000 2.318 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.172 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.172 53 G C -0.283 174.677 174.900 0.100 0.000 1.002 53 G CA -0.424 44.737 45.100 0.103 0.000 0.697 53 G HN 0.351 nan 8.290 nan 0.000 0.483 54 Y N 2.259 122.549 120.300 -0.017 0.000 2.683 54 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 54 Y C 0.378 176.250 175.900 -0.046 0.000 1.245 54 Y CA 0.724 58.804 58.100 -0.033 0.000 1.485 54 Y CB 0.520 38.962 38.460 -0.031 0.000 1.328 54 Y HN 0.119 nan 8.280 nan 0.000 0.603 55 K N 3.747 123.652 120.400 -0.826 0.000 2.523 55 K HA 0.583 4.903 4.320 0.000 0.000 0.257 55 K C -1.413 174.657 176.600 -0.884 0.000 0.932 55 K CA -0.817 55.089 56.287 -0.635 0.000 0.812 55 K CB 1.901 34.209 32.500 -0.319 0.000 1.326 55 K HN 0.684 nan 8.250 nan 0.000 0.433 56 A N 3.686 126.192 122.820 -0.523 0.000 2.990 56 A HA 0.175 4.495 4.320 0.000 0.000 0.282 56 A C -0.309 177.143 177.584 -0.220 0.000 1.688 56 A CA 0.420 52.269 52.037 -0.314 0.000 1.391 56 A CB -0.333 18.614 19.000 -0.088 0.000 1.112 56 A HN 0.561 nan 8.150 nan 0.000 0.588 57 K N 0.150 120.392 120.400 -0.263 0.000 2.372 57 K HA 0.405 4.725 4.320 0.000 0.000 0.251 57 K C -0.585 175.882 176.600 -0.221 0.000 1.055 57 K CA -0.777 55.383 56.287 -0.212 0.000 0.879 57 K CB 1.527 33.893 32.500 -0.223 0.000 1.384 57 K HN 0.648 nan 8.250 nan 0.000 0.465 58 Q N -0.181 119.457 119.800 -0.269 0.000 2.279 58 Q HA 0.316 4.656 4.340 0.000 0.000 0.256 58 Q C 0.401 176.110 176.000 -0.485 0.000 0.937 58 Q CA 0.469 56.052 55.803 -0.367 0.000 0.933 58 Q CB 1.179 29.622 28.738 -0.491 0.000 1.189 58 Q HN 0.936 nan 8.270 nan 0.000 0.417 59 G N 1.435 110.048 108.800 -0.313 0.000 2.201 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 59 G C -0.107 174.688 174.900 -0.175 0.000 0.994 59 G CA -0.386 44.581 45.100 -0.222 0.000 0.644 59 G HN 0.475 nan 8.290 nan 0.000 0.508 60 V N 1.908 121.712 119.914 -0.184 0.000 2.350 60 V HA 0.707 4.827 4.120 0.000 0.000 0.276 60 V C 0.125 176.161 176.094 -0.095 0.000 1.028 60 V CA -0.422 61.785 62.300 -0.154 0.000 0.860 60 V CB 1.197 32.878 31.823 -0.237 0.000 0.990 60 V HN 0.288 nan 8.190 nan 0.000 0.453 61 I N 5.142 125.644 120.570 -0.115 0.000 2.693 61 I HA 0.651 4.821 4.170 0.000 0.000 0.303 61 I C -0.235 175.805 176.117 -0.128 0.000 1.025 61 I CA -0.444 60.764 61.300 -0.153 0.000 1.086 61 I CB 2.275 40.066 38.000 -0.349 0.000 1.268 61 I HN 0.288 nan 8.210 nan 0.000 0.440 62 V N 3.180 123.030 119.914 -0.108 0.000 2.876 62 V HA 0.964 5.084 4.120 0.000 0.000 0.312 62 V C -0.623 175.401 176.094 -0.115 0.000 1.085 62 V CA -0.750 61.489 62.300 -0.101 0.000 0.945 62 V CB 1.763 33.551 31.823 -0.058 0.000 1.017 62 V HN 0.876 nan 8.190 nan 0.000 0.428 63 A N 3.154 125.908 122.820 -0.110 0.000 2.517 63 A HA 0.775 5.095 4.320 0.000 0.000 0.297 63 A C -0.865 176.667 177.584 -0.087 0.000 1.050 63 A CA -0.725 51.292 52.037 -0.034 0.000 0.694 63 A CB 1.615 20.689 19.000 0.122 0.000 1.277 63 A HN 0.810 nan 8.150 nan 0.000 0.400 64 R N 1.803 122.237 120.500 -0.110 0.000 2.297 64 R HA 0.628 4.968 4.340 0.000 0.000 0.308 64 R C -1.402 174.869 176.300 -0.049 0.000 1.029 64 R CA -0.175 55.822 56.100 -0.171 0.000 0.929 64 R CB 0.914 30.993 30.300 -0.368 0.000 1.046 64 R HN 0.501 nan 8.270 nan 0.000 0.461 65 V N 3.699 123.616 119.914 0.004 0.000 2.540 65 V HA 0.308 4.428 4.120 0.000 0.000 0.302 65 V C -0.308 175.832 176.094 0.076 0.000 1.035 65 V CA -0.780 61.547 62.300 0.045 0.000 0.873 65 V CB 1.733 33.562 31.823 0.011 0.000 0.992 65 V HN 0.927 nan 8.190 nan 0.000 0.428 66 S N 4.434 120.145 115.700 0.018 0.000 2.451 66 S HA 0.846 5.316 4.470 0.000 0.000 0.301 66 S C -0.866 173.623 174.600 -0.185 0.000 1.116 66 S CA -0.527 57.529 58.200 -0.239 0.000 1.093 66 S CB 1.650 64.621 63.200 -0.382 0.000 1.017 66 S HN 0.488 nan 8.310 nan 0.000 0.482 67 V N 4.182 123.969 119.914 -0.211 0.000 2.735 67 V HA 0.592 4.712 4.120 0.000 0.000 0.310 67 V C 0.129 176.129 176.094 -0.158 0.000 1.061 67 V CA -1.177 61.044 62.300 -0.132 0.000 0.913 67 V CB 1.944 33.724 31.823 -0.071 0.000 1.005 67 V HN 1.090 nan 8.190 nan 0.000 0.428 68 R N 3.122 123.554 120.500 -0.114 0.000 2.679 68 R HA 0.216 4.556 4.340 0.000 0.000 0.268 68 R C -0.453 175.802 176.300 -0.075 0.000 1.044 68 R CA 0.055 56.095 56.100 -0.100 0.000 1.105 68 R CB 0.084 30.346 30.300 -0.064 0.000 0.989 68 R HN 0.688 nan 8.270 nan 0.000 0.447 69 K N 0.860 121.218 120.400 -0.070 0.000 2.107 69 K HA 0.497 4.817 4.320 0.000 0.000 0.251 69 K C 0.132 176.719 176.600 -0.021 0.000 1.012 69 K CA 0.490 56.754 56.287 -0.039 0.000 0.920 69 K CB 0.739 33.219 32.500 -0.033 0.000 1.033 69 K HN 0.940 nan 8.250 nan 0.000 0.478 70 G N 0.201 108.996 108.800 -0.007 0.000 2.610 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.304 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.304 70 G C -0.059 174.840 174.900 -0.001 0.000 1.309 70 G CA -0.339 44.760 45.100 -0.002 0.000 0.906 70 G HN 0.712 nan 8.290 nan 0.000 0.521 71 S N -0.091 115.610 115.700 0.001 0.000 2.536 71 S HA 0.700 5.170 4.470 0.000 0.000 0.248 71 S C 1.081 175.681 174.600 -0.000 0.000 1.287 71 S CA 0.942 59.143 58.200 0.003 0.000 0.978 71 S CB 0.290 63.493 63.200 0.005 0.000 0.992 71 S HN 2.478 nan 8.310 nan 0.000 0.539 72 A N 0.073 122.894 122.820 0.002 0.000 2.363 72 A HA 0.581 4.901 4.320 0.000 0.000 0.270 72 A C 0.018 177.602 177.584 0.001 0.000 1.121 72 A CA -0.645 51.392 52.037 0.001 0.000 0.800 72 A CB -0.149 18.853 19.000 0.004 0.000 1.052 72 A HN 0.629 nan 8.150 nan 0.000 0.493 73 R N 1.290 121.789 120.500 -0.001 0.000 2.891 73 R HA 0.237 4.577 4.340 0.000 0.000 0.248 73 R C -0.302 175.999 176.300 0.001 0.000 1.439 73 R CA 0.100 56.199 56.100 -0.002 0.000 1.288 73 R CB -0.311 29.985 30.300 -0.006 0.000 1.212 73 R HN 0.580 nan 8.270 nan 0.000 0.605 74 K N 1.377 121.780 120.400 0.005 0.000 2.156 74 K HA 0.295 4.615 4.320 0.000 0.000 0.271 74 K C -0.451 176.154 176.600 0.009 0.000 0.995 74 K CA -0.452 55.840 56.287 0.009 0.000 0.890 74 K CB 0.784 33.293 32.500 0.015 0.000 1.073 74 K HN 0.246 nan 8.250 nan 0.000 0.454 75 R N 3.457 123.962 120.500 0.009 0.000 2.297 75 R HA 0.243 4.583 4.340 0.000 0.000 0.308 75 R C -0.004 176.303 176.300 0.011 0.000 1.029 75 R CA -0.806 55.296 56.100 0.003 0.000 0.929 75 R CB 1.118 31.418 30.300 -0.000 0.000 1.046 75 R HN 0.580 nan 8.270 nan 0.000 0.461 76 R N 3.166 123.662 120.500 -0.007 0.000 2.679 76 R HA -0.033 4.307 4.340 0.000 0.000 0.268 76 R C 0.402 176.676 176.300 -0.043 0.000 1.044 76 R CA -0.335 55.757 56.100 -0.014 0.000 1.105 76 R CB 0.507 30.759 30.300 -0.081 0.000 0.989 76 R HN 0.683 nan 8.270 nan 0.000 0.447 77 H N 2.423 121.492 119.070 -0.001 0.000 2.972 77 H HA -0.019 4.537 4.556 0.000 0.000 0.343 77 H C -0.617 174.711 175.328 -0.001 0.000 1.054 77 H CA 0.431 56.479 56.048 -0.001 0.000 1.412 77 H CB 0.653 30.415 29.762 -0.001 0.000 1.385 77 H HN 0.596 nan 8.280 nan 0.000 0.600 78 K N 1.669 122.083 120.400 0.024 0.000 2.387 78 K HA 0.426 4.746 4.320 0.000 0.000 0.203 78 K C -0.137 176.488 176.600 0.042 0.000 1.030 78 K CA 0.177 56.453 56.287 -0.018 0.000 1.099 78 K CB 0.983 33.475 32.500 -0.014 0.000 0.863 78 K HN 0.712 nan 8.250 nan 0.000 0.529 79 A N 0.077 122.973 122.820 0.125 0.000 2.564 79 A HA 0.676 4.996 4.320 0.000 0.000 0.288 79 A C -0.461 177.220 177.584 0.162 0.000 1.164 79 A CA -0.632 51.471 52.037 0.110 0.000 0.712 79 A CB 0.546 19.584 19.000 0.063 0.000 1.303 79 A HN 0.126 nan 8.150 nan 0.000 0.418 80 G N -0.127 108.721 108.800 0.081 0.000 2.265 80 G HA2 0.458 4.418 3.960 0.000 0.000 0.240 80 G HA3 0.458 4.418 3.960 0.000 0.000 0.240 80 G C -0.257 174.629 174.900 -0.024 0.000 1.270 80 G CA 0.303 45.427 45.100 0.040 0.000 0.901 80 G HN 0.618 nan 8.290 nan 0.000 0.507 81 R N 0.199 120.631 120.500 -0.115 0.000 2.548 81 R HA 0.303 4.643 4.340 0.000 0.000 0.280 81 R C 0.316 176.515 176.300 -0.168 0.000 1.061 81 R CA -0.874 55.105 56.100 -0.201 0.000 0.915 81 R CB 1.337 31.359 30.300 -0.462 0.000 1.210 81 R HN 0.831 nan 8.270 nan 0.000 0.442 82 R N 1.171 121.605 120.500 -0.110 0.000 2.694 82 R HA 0.148 4.488 4.340 0.000 0.000 0.268 82 R C 0.709 176.954 176.300 -0.091 0.000 1.061 82 R CA 0.366 56.420 56.100 -0.077 0.000 1.133 82 R CB 0.486 30.756 30.300 -0.050 0.000 1.020 82 R HN 0.792 nan 8.270 nan 0.000 0.475 83 S N 1.016 116.680 115.700 -0.061 0.000 2.400 83 S HA -0.260 4.210 4.470 0.000 0.000 0.234 83 S C 1.621 176.191 174.600 -0.049 0.000 1.049 83 S CA 1.308 59.478 58.200 -0.050 0.000 1.039 83 S CB -0.270 62.915 63.200 -0.025 0.000 0.856 83 S HN 0.680 nan 8.310 nan 0.000 0.465 84 K N 1.021 121.395 120.400 -0.044 0.000 2.097 84 K HA 0.042 4.362 4.320 0.000 0.000 0.206 84 K C 1.527 178.100 176.600 -0.044 0.000 1.049 84 K CA 0.890 57.156 56.287 -0.035 0.000 0.933 84 K CB -0.176 32.307 32.500 -0.028 0.000 0.717 84 K HN 0.349 nan 8.250 nan 0.000 0.442 85 R N 0.683 121.140 120.500 -0.072 0.000 2.426 85 R HA 0.102 4.442 4.340 0.000 0.000 0.263 85 R C 1.026 177.243 176.300 -0.138 0.000 0.961 85 R CA 0.151 56.201 56.100 -0.084 0.000 1.086 85 R CB 0.172 30.422 30.300 -0.084 0.000 1.186 85 R HN 0.328 nan 8.270 nan 0.000 0.537 86 Q N 0.011 119.728 119.800 -0.139 0.000 2.280 86 Q HA 0.156 4.496 4.340 0.000 0.000 0.201 86 Q C 0.663 176.691 176.000 0.047 0.000 0.890 86 Q CA -0.089 55.625 55.803 -0.148 0.000 0.947 86 Q CB 0.968 29.624 28.738 -0.137 0.000 1.081 86 Q HN 0.223 nan 8.270 nan 0.000 0.502 87 G N -0.386 108.428 108.800 0.024 0.000 2.569 87 G HA2 0.296 4.256 3.960 0.000 0.000 0.249 87 G HA3 0.296 4.256 3.960 0.000 0.000 0.249 87 G C 0.459 175.393 174.900 0.057 0.000 1.216 87 G CA -0.278 44.846 45.100 0.040 0.000 0.845 87 G HN 0.081 nan 8.290 nan 0.000 0.568 88 V N -0.254 119.687 119.914 0.044 0.000 3.474 88 V HA 0.003 4.123 4.120 0.000 0.000 0.195 88 V C 2.567 178.675 176.094 0.023 0.000 1.431 88 V CA 1.210 63.532 62.300 0.037 0.000 1.268 88 V CB -0.276 31.569 31.823 0.037 0.000 1.195 88 V HN 0.660 nan 8.190 nan 0.000 0.542 89 T N 0.876 115.442 114.554 0.020 0.000 2.746 89 T HA -0.137 4.213 4.350 0.000 0.000 0.267 89 T C 1.740 176.448 174.700 0.013 0.000 1.039 89 T CA 1.693 63.801 62.100 0.015 0.000 1.142 89 T CB -0.165 68.711 68.868 0.014 0.000 0.866 89 T HN 0.316 nan 8.240 nan 0.000 0.444 90 R N 0.092 120.600 120.500 0.013 0.000 2.317 90 R HA 0.312 4.652 4.340 0.000 0.000 0.208 90 R C 0.042 176.348 176.300 0.010 0.000 0.914 90 R CA -0.082 56.025 56.100 0.011 0.000 1.060 90 R CB -0.010 30.296 30.300 0.010 0.000 1.015 90 R HN 0.378 nan 8.270 nan 0.000 0.498 91 I N 2.288 122.864 120.570 0.011 0.000 2.452 91 I HA -0.005 4.165 4.170 0.000 0.000 0.287 91 I C 0.682 176.804 176.117 0.008 0.000 1.079 91 I CA 0.243 61.549 61.300 0.010 0.000 1.387 91 I CB 0.938 38.946 38.000 0.012 0.000 1.404 91 I HN 0.076 nan 8.210 nan 0.000 0.522 92 T N 4.144 118.702 114.554 0.007 0.000 2.940 92 T HA 0.557 4.907 4.350 0.000 0.000 0.288 92 T C 0.066 174.769 174.700 0.005 0.000 1.033 92 T CA -1.208 60.896 62.100 0.006 0.000 1.033 92 T CB 1.577 70.449 68.868 0.007 0.000 1.079 92 T HN 0.367 nan 8.240 nan 0.000 0.496 93 R N 0.709 121.211 120.500 0.003 0.000 2.560 93 R HA 0.359 4.699 4.340 0.000 0.000 0.270 93 R C 1.171 177.472 176.300 0.002 0.000 1.074 93 R CA -0.625 55.476 56.100 0.003 0.000 1.140 93 R CB 0.821 31.121 30.300 0.000 0.000 1.073 93 R HN 0.734 nan 8.270 nan 0.000 0.527 94 R N 0.666 121.167 120.500 0.003 0.000 2.275 94 R HA 0.054 4.394 4.340 0.000 0.000 0.199 94 R C 0.242 176.542 176.300 -0.000 0.000 0.989 94 R CA 0.687 56.789 56.100 0.002 0.000 1.016 94 R CB 0.232 30.534 30.300 0.004 0.000 0.918 94 R HN 0.281 nan 8.270 nan 0.000 0.473 95 K N 2.089 122.487 120.400 -0.003 0.000 2.159 95 K HA 0.059 4.379 4.320 0.000 0.000 0.266 95 K C -0.617 175.973 176.600 -0.017 0.000 0.975 95 K CA -0.633 55.648 56.287 -0.011 0.000 0.865 95 K CB 1.215 33.708 32.500 -0.011 0.000 1.087 95 K HN 0.026 nan 8.250 nan 0.000 0.446 96 D N 2.535 122.921 120.400 -0.023 0.000 2.344 96 D HA 0.005 4.645 4.640 0.000 0.000 0.244 96 D C 1.210 177.478 176.300 -0.053 0.000 1.134 96 D CA -0.275 53.710 54.000 -0.025 0.000 0.930 96 D CB 0.855 41.646 40.800 -0.016 0.000 1.175 96 D HN 0.402 nan 8.370 nan 0.000 0.437 97 I N -0.154 120.390 120.570 -0.043 0.000 2.335 97 I HA -0.321 3.849 4.170 0.000 0.000 0.251 97 I C 2.616 178.602 176.117 -0.219 0.000 1.129 97 I CA 1.307 62.565 61.300 -0.070 0.000 1.402 97 I CB -0.330 37.674 38.000 0.007 0.000 1.069 97 I HN 0.528 nan 8.210 nan 0.000 0.424 98 Q N 1.102 120.704 119.800 -0.331 0.000 2.124 98 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 98 Q C 2.293 178.076 176.000 -0.363 0.000 0.977 98 Q CA 1.544 56.947 55.803 -0.667 0.000 0.850 98 Q CB 0.006 28.491 28.738 -0.421 0.000 0.901 98 Q HN 0.328 nan 8.270 nan 0.000 0.429 99 R N -0.854 119.525 120.500 -0.202 0.000 2.153 99 R HA -0.029 4.311 4.340 0.000 0.000 0.218 99 R C 2.016 178.242 176.300 -0.124 0.000 1.072 99 R CA 0.908 56.924 56.100 -0.140 0.000 0.990 99 R CB 0.193 30.441 30.300 -0.087 0.000 0.889 99 R HN 0.160 nan 8.270 nan 0.000 0.452 100 V N 0.312 120.156 119.914 -0.116 0.000 2.379 100 V HA -0.148 3.972 4.120 0.000 0.000 0.245 100 V C 2.320 178.361 176.094 -0.089 0.000 1.044 100 V CA 1.791 64.045 62.300 -0.077 0.000 1.036 100 V CB -0.653 31.134 31.823 -0.060 0.000 0.664 100 V HN 0.435 nan 8.190 nan 0.000 0.453 101 A N -0.048 122.687 122.820 -0.142 0.000 1.902 101 A HA -0.250 4.070 4.320 0.000 0.000 0.217 101 A C 2.194 179.713 177.584 -0.109 0.000 1.181 101 A CA 1.943 53.905 52.037 -0.124 0.000 0.623 101 A CB -0.492 18.397 19.000 -0.185 0.000 0.818 101 A HN 0.616 nan 8.150 nan 0.000 0.443 102 E N -0.449 119.662 120.200 -0.148 0.000 2.110 102 E HA -0.204 4.146 4.350 0.000 0.000 0.193 102 E C 2.022 178.536 176.600 -0.144 0.000 0.988 102 E CA 1.318 57.634 56.400 -0.140 0.000 0.804 102 E CB -0.166 29.438 29.700 -0.160 0.000 0.745 102 E HN 0.733 nan 8.360 nan 0.000 0.458 103 E N 0.508 120.625 120.200 -0.139 0.000 2.072 103 E HA -0.124 4.226 4.350 0.000 0.000 0.191 103 E C 2.159 178.772 176.600 0.023 0.000 0.985 103 E CA 0.531 56.855 56.400 -0.126 0.000 0.801 103 E CB 0.030 29.720 29.700 -0.018 0.000 0.750 103 E HN 0.140 nan 8.360 nan 0.000 0.452 104 R N 0.397 120.908 120.500 0.019 0.000 2.096 104 R HA -0.108 4.232 4.340 0.000 0.000 0.235 104 R C 2.302 178.630 176.300 0.046 0.000 1.127 104 R CA 1.043 57.166 56.100 0.037 0.000 0.968 104 R CB -0.226 30.079 30.300 0.008 0.000 0.861 104 R HN 0.091 nan 8.270 nan 0.000 0.440 105 A N 0.283 123.130 122.820 0.045 0.000 1.855 105 A HA -0.158 4.162 4.320 0.000 0.000 0.215 105 A C 2.171 179.877 177.584 0.203 0.000 1.191 105 A CA 1.683 53.796 52.037 0.127 0.000 0.613 105 A CB -0.727 18.326 19.000 0.087 0.000 0.829 105 A HN 0.276 nan 8.150 nan 0.000 0.442 106 S N -0.957 114.801 115.700 0.097 0.000 2.419 106 S HA -0.163 4.307 4.470 0.000 0.000 0.235 106 S C 2.113 176.854 174.600 0.236 0.000 1.019 106 S CA 1.495 59.766 58.200 0.119 0.000 0.982 106 S CB -0.343 62.780 63.200 -0.128 0.000 0.789 106 S HN 0.572 nan 8.310 nan 0.000 0.490 107 R N -0.368 120.272 120.500 0.233 0.000 2.119 107 R HA 0.034 4.375 4.340 0.000 0.000 0.222 107 R C 2.245 178.569 176.300 0.039 0.000 1.088 107 R CA 1.537 57.750 56.100 0.189 0.000 0.984 107 R CB -0.463 29.935 30.300 0.163 0.000 0.884 107 R HN 0.335 nan 8.270 nan 0.000 0.447 108 T N 0.019 114.546 114.554 -0.046 0.000 2.915 108 T HA -0.056 4.294 4.350 0.000 0.000 0.269 108 T C 0.206 174.592 174.700 -0.524 0.000 1.071 108 T CA 1.050 62.959 62.100 -0.318 0.000 1.132 108 T CB 0.005 68.591 68.868 -0.469 0.000 0.878 108 T HN 0.046 nan 8.240 nan 0.000 0.479 109 F N 1.447 121.415 119.950 0.029 0.000 2.471 109 F HA 0.311 4.838 4.527 0.000 0.000 0.318 109 F C -1.656 174.166 175.800 0.037 0.000 1.308 109 F CA -2.475 55.538 58.000 0.023 0.000 1.162 109 F CB 1.198 40.203 39.000 0.008 0.000 1.383 109 F HN -0.060 nan 8.300 nan 0.000 0.552 110 P HA -0.246 nan 4.420 nan 0.000 0.220 110 P C 0.721 178.088 177.300 0.111 0.000 1.142 110 P CA 1.586 64.753 63.100 0.113 0.000 0.801 110 P CB 0.215 31.947 31.700 0.054 0.000 0.764 111 N N -0.897 117.876 118.700 0.121 0.000 2.368 111 N HA 0.021 4.761 4.740 0.000 0.000 0.178 111 N C 0.816 176.368 175.510 0.069 0.000 1.076 111 N CA 0.118 53.218 53.050 0.084 0.000 0.889 111 N CB -0.573 37.956 38.487 0.070 0.000 1.040 111 N HN 0.173 nan 8.380 nan 0.000 0.463 112 L N 0.966 122.244 121.223 0.091 0.000 2.439 112 L HA 0.402 4.742 4.340 0.000 0.000 0.261 112 L C 0.383 177.261 176.870 0.014 0.000 1.153 112 L CA -0.636 54.217 54.840 0.021 0.000 0.808 112 L CB 0.660 42.698 42.059 -0.036 0.000 1.126 112 L HN -0.102 nan 8.230 nan 0.000 0.460 113 R N 0.431 120.904 120.500 -0.044 0.000 2.599 113 R HA 0.465 4.805 4.340 0.000 0.000 0.295 113 R C -1.143 175.107 176.300 -0.082 0.000 0.963 113 R CA -0.921 55.147 56.100 -0.053 0.000 0.883 113 R CB 2.219 32.475 30.300 -0.074 0.000 1.171 113 R HN 0.282 nan 8.270 nan 0.000 0.450 114 V N 4.701 124.568 119.914 -0.078 0.000 2.529 114 V HA -0.068 4.052 4.120 0.000 0.000 0.292 114 V C 1.245 177.316 176.094 -0.038 0.000 1.028 114 V CA 0.381 62.635 62.300 -0.077 0.000 1.074 114 V CB 0.866 32.625 31.823 -0.106 0.000 0.958 114 V HN 0.697 nan 8.190 nan 0.000 0.481 115 L N 4.159 125.367 121.223 -0.025 0.000 2.286 115 L HA 0.374 4.714 4.340 0.000 0.000 0.203 115 L C 0.648 177.565 176.870 0.078 0.000 1.068 115 L CA 1.382 56.246 54.840 0.040 0.000 0.811 115 L CB 0.456 42.524 42.059 0.015 0.000 0.989 115 L HN 0.808 nan 8.230 nan 0.000 0.467 116 N N -1.166 117.556 118.700 0.037 0.000 3.465 116 N HA 0.199 4.939 4.740 0.000 0.000 0.244 116 N C -1.518 173.995 175.510 0.007 0.000 1.454 116 N CA 0.418 53.493 53.050 0.042 0.000 0.865 116 N CB 1.506 40.045 38.487 0.087 0.000 1.439 116 N HN 0.151 nan 8.380 nan 0.000 0.480 117 S N -0.588 115.123 115.700 0.019 0.000 2.588 117 S HA 0.825 5.295 4.470 0.000 0.000 0.269 117 S C -1.866 172.767 174.600 0.056 0.000 1.157 117 S CA -0.701 57.461 58.200 -0.064 0.000 0.824 117 S CB 1.870 65.001 63.200 -0.115 0.000 1.126 117 S HN 0.657 nan 8.310 nan 0.000 0.464 118 Y N -1.509 118.809 120.300 0.031 0.000 2.609 118 Y HA 0.815 5.365 4.550 0.000 0.000 0.336 118 Y C -0.356 175.573 175.900 0.048 0.000 1.129 118 Y CA -0.973 57.145 58.100 0.030 0.000 1.040 118 Y CB 0.943 39.356 38.460 -0.078 0.000 1.310 118 Y HN 0.826 nan 8.280 nan 0.000 0.460 119 S N 0.532 116.344 115.700 0.188 0.000 2.565 119 S HA 0.471 4.941 4.470 0.000 0.000 0.276 119 S C 0.094 174.684 174.600 -0.017 0.000 1.326 119 S CA 0.082 58.224 58.200 -0.096 0.000 1.045 119 S CB 0.519 63.690 63.200 -0.047 0.000 0.918 119 S HN 1.416 nan 8.310 nan 0.000 0.505 120 V N 1.516 121.412 119.914 -0.030 0.000 3.017 120 V HA 0.732 4.852 4.120 0.000 0.000 0.354 120 V C 0.659 177.082 176.094 0.548 0.000 1.389 120 V CA 0.194 62.570 62.300 0.126 0.000 1.163 120 V CB -0.793 31.058 31.823 0.046 0.000 1.178 120 V HN 1.388 nan 8.190 nan 0.000 0.547 121 G N 0.792 109.863 108.800 0.452 0.000 2.566 121 G HA2 0.215 4.175 3.960 0.000 0.000 0.599 121 G HA3 0.215 4.175 3.960 0.000 0.000 0.599 121 G C -0.876 174.319 174.900 0.491 0.000 1.292 121 G CA -0.021 45.375 45.100 0.493 0.000 0.922 121 G HN 1.598 nan 8.290 nan 0.000 0.514 122 Q N -0.956 119.131 119.800 0.478 0.000 2.647 122 Q HA 0.616 4.956 4.340 0.000 0.000 0.283 122 Q C -0.920 175.299 176.000 0.365 0.000 0.943 122 Q CA -0.274 55.763 55.803 0.390 0.000 0.813 122 Q CB 1.738 30.570 28.738 0.157 0.000 1.477 122 Q HN 0.851 nan 8.270 nan 0.000 0.393 123 D N 0.652 121.224 120.400 0.287 0.000 2.538 123 D HA 0.356 4.996 4.640 0.000 0.000 0.262 123 D C 1.049 177.412 176.300 0.105 0.000 1.186 123 D CA 0.032 54.168 54.000 0.227 0.000 1.090 123 D CB -0.336 40.632 40.800 0.281 0.000 1.187 123 D HN 0.660 nan 8.370 nan 0.000 0.614 124 G N -1.507 107.342 108.800 0.081 0.000 2.534 124 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 124 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 124 G C 1.084 175.994 174.900 0.016 0.000 1.128 124 G CA 0.612 45.741 45.100 0.048 0.000 0.784 124 G HN 0.576 nan 8.290 nan 0.000 0.542 125 R N -0.582 119.911 120.500 -0.010 0.000 2.549 125 R HA 0.260 4.600 4.340 0.000 0.000 0.361 125 R C 0.092 176.325 176.300 -0.112 0.000 0.969 125 R CA -0.243 55.831 56.100 -0.044 0.000 1.158 125 R CB -0.033 30.250 30.300 -0.028 0.000 1.456 125 R HN 0.476 nan 8.270 nan 0.000 0.540 126 Q N 0.626 120.310 119.800 -0.193 0.000 2.575 126 Q HA 0.492 4.832 4.340 0.000 0.000 0.290 126 Q C -1.779 173.969 176.000 -0.420 0.000 0.963 126 Q CA -1.203 54.389 55.803 -0.352 0.000 0.783 126 Q CB 1.858 30.265 28.738 -0.552 0.000 1.467 126 Q HN -0.031 nan 8.270 nan 0.000 0.402 127 K N 0.612 120.772 120.400 -0.400 0.000 2.371 127 K HA 0.538 4.858 4.320 0.000 0.000 0.251 127 K C -1.366 175.074 176.600 -0.267 0.000 0.934 127 K CA -0.640 55.517 56.287 -0.216 0.000 0.798 127 K CB 1.974 34.475 32.500 0.002 0.000 1.204 127 K HN 0.443 nan 8.250 nan 0.000 0.427 128 W N 1.429 122.716 121.300 -0.021 0.000 2.666 128 W HA 0.330 4.990 4.660 -0.000 0.000 0.334 128 W C -0.197 176.160 176.519 -0.270 0.000 1.051 128 W CA -0.427 56.858 57.345 -0.100 0.000 1.224 128 W CB 1.773 31.125 29.460 -0.180 0.000 1.405 128 W HN 0.635 nan 8.180 nan 0.000 0.513 129 H N 0.100 119.184 119.070 0.023 0.000 2.894 129 H HA 0.238 4.794 4.556 0.000 0.000 0.367 129 H C -0.792 174.361 175.328 -0.292 0.000 1.144 129 H CA -0.654 55.313 56.048 -0.135 0.000 1.180 129 H CB 2.317 32.007 29.762 -0.120 0.000 1.758 129 H HN 0.200 nan 8.280 nan 0.000 0.541 130 E N 1.847 121.759 120.200 -0.480 0.000 2.151 130 E HA 0.408 4.758 4.350 0.000 0.000 0.275 130 E C -0.775 175.468 176.600 -0.596 0.000 0.936 130 E CA -0.803 55.235 56.400 -0.603 0.000 0.777 130 E CB 2.397 31.619 29.700 -0.798 0.000 1.108 130 E HN 0.147 nan 8.360 nan 0.000 0.401 131 V N 4.603 124.332 119.914 -0.309 0.000 2.483 131 V HA 0.353 4.473 4.120 0.000 0.000 0.295 131 V C 0.080 176.081 176.094 -0.155 0.000 1.035 131 V CA -0.679 61.498 62.300 -0.205 0.000 0.896 131 V CB 1.303 33.051 31.823 -0.124 0.000 0.986 131 V HN 0.591 nan 8.190 nan 0.000 0.447 132 I N 5.764 126.279 120.570 -0.091 0.000 2.304 132 I HA 0.398 4.568 4.170 0.000 0.000 0.291 132 I C -0.698 175.378 176.117 -0.068 0.000 1.018 132 I CA -0.176 61.105 61.300 -0.031 0.000 1.260 132 I CB 1.124 39.166 38.000 0.071 0.000 1.390 132 I HN 0.377 nan 8.210 nan 0.000 0.475 133 L N 7.343 128.490 121.223 -0.128 0.000 2.322 133 L HA 0.599 4.939 4.340 0.000 0.000 0.269 133 L C -0.476 176.300 176.870 -0.158 0.000 1.012 133 L CA -0.573 54.169 54.840 -0.164 0.000 0.815 133 L CB 1.673 43.573 42.059 -0.265 0.000 1.295 133 L HN 0.322 nan 8.230 nan 0.000 0.438 134 I N 0.778 121.258 120.570 -0.150 0.000 2.533 134 I HA 0.232 4.402 4.170 0.000 0.000 0.290 134 I C -0.779 175.263 176.117 -0.126 0.000 1.056 134 I CA -0.559 60.648 61.300 -0.155 0.000 1.057 134 I CB 1.787 39.668 38.000 -0.198 0.000 1.240 134 I HN 0.542 nan 8.210 nan 0.000 0.423 135 D N 8.799 129.139 120.400 -0.100 0.000 2.374 135 D HA 0.213 4.853 4.640 0.000 0.000 0.240 135 D C -1.435 174.840 176.300 -0.043 0.000 1.229 135 D CA -1.954 52.021 54.000 -0.042 0.000 0.895 135 D CB 1.377 42.185 40.800 0.014 0.000 1.046 135 D HN 0.239 nan 8.370 nan 0.000 0.498 136 P HA -0.089 nan 4.420 nan 0.000 0.228 136 P C 0.408 177.689 177.300 -0.031 0.000 1.151 136 P CA 0.596 63.656 63.100 -0.068 0.000 0.770 136 P CB 0.541 32.201 31.700 -0.067 0.000 0.786 137 N N -1.597 117.100 118.700 -0.004 0.000 2.325 137 N HA -0.037 4.703 4.740 0.000 0.000 0.182 137 N C 0.673 176.187 175.510 0.006 0.000 1.088 137 N CA 0.185 53.233 53.050 -0.004 0.000 0.879 137 N CB -0.390 38.090 38.487 -0.011 0.000 0.983 137 N HN 0.277 nan 8.380 nan 0.000 0.471 138 H N 3.914 122.956 119.070 -0.047 0.000 2.819 138 H HA 0.095 4.651 4.556 0.000 0.000 0.303 138 H C -1.386 173.914 175.328 -0.047 0.000 1.058 138 H CA -1.471 54.551 56.048 -0.044 0.000 1.471 138 H CB 1.483 31.215 29.762 -0.050 0.000 1.480 138 H HN 0.008 nan 8.280 nan 0.000 0.517 139 P HA -0.144 nan 4.420 nan 0.000 0.221 139 P C 0.986 178.379 177.300 0.155 0.000 1.145 139 P CA 1.240 64.404 63.100 0.108 0.000 0.795 139 P CB 0.117 31.832 31.700 0.026 0.000 0.775 140 A N -0.729 122.282 122.820 0.319 0.000 2.121 140 A HA -0.060 4.260 4.320 0.000 0.000 0.218 140 A C 2.201 179.759 177.584 -0.044 0.000 1.154 140 A CA 1.001 53.062 52.037 0.040 0.000 0.679 140 A CB -1.115 17.756 19.000 -0.215 0.000 0.795 140 A HN 0.209 nan 8.150 nan 0.000 0.458 141 I N -1.933 118.625 120.570 -0.021 0.000 3.616 141 I HA -0.083 4.087 4.170 0.000 0.000 0.296 141 I C 2.296 178.384 176.117 -0.050 0.000 1.226 141 I CA 0.250 61.508 61.300 -0.070 0.000 1.394 141 I CB -0.054 37.885 38.000 -0.101 0.000 1.171 141 I HN 0.287 nan 8.210 nan 0.000 0.442 142 Q N 0.849 120.642 119.800 -0.012 0.000 2.226 142 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 142 Q C 1.139 177.133 176.000 -0.009 0.000 0.975 142 Q CA 1.016 56.810 55.803 -0.015 0.000 0.866 142 Q CB -0.029 28.709 28.738 -0.001 0.000 0.915 142 Q HN 0.481 nan 8.270 nan 0.000 0.440 143 N N 0.480 119.177 118.700 -0.004 0.000 2.280 143 N HA -0.025 4.715 4.740 0.000 0.000 0.192 143 N C -0.322 175.184 175.510 -0.007 0.000 1.109 143 N CA 0.229 53.279 53.050 -0.001 0.000 0.855 143 N CB 0.411 38.901 38.487 0.005 0.000 0.974 143 N HN 0.159 nan 8.380 nan 0.000 0.482 144 D N 1.672 122.059 120.400 -0.021 0.000 2.339 144 D HA 0.011 4.651 4.640 0.000 0.000 0.256 144 D C 0.366 176.666 176.300 -0.000 0.000 1.214 144 D CA -0.011 53.975 54.000 -0.024 0.000 0.877 144 D CB 0.903 41.670 40.800 -0.054 0.000 1.111 144 D HN 0.028 nan 8.370 nan 0.000 0.478 145 D N 2.639 123.048 120.400 0.016 0.000 2.310 145 D HA -0.123 4.518 4.640 0.000 0.000 0.212 145 D C 0.554 176.899 176.300 0.075 0.000 0.965 145 D CA 0.740 54.764 54.000 0.040 0.000 0.879 145 D CB 0.522 41.341 40.800 0.031 0.000 0.921 145 D HN 0.497 nan 8.370 nan 0.000 0.510 146 D N -0.371 120.069 120.400 0.067 0.000 2.327 146 D HA 0.089 4.729 4.640 0.000 0.000 0.205 146 D C 1.873 178.288 176.300 0.192 0.000 0.989 146 D CA 0.248 54.318 54.000 0.116 0.000 0.873 146 D CB 0.650 41.489 40.800 0.066 0.000 0.955 146 D HN 0.243 nan 8.370 nan 0.000 0.515 147 L N 0.184 121.435 121.223 0.046 0.000 2.920 147 L HA 0.081 4.421 4.340 0.000 0.000 0.257 147 L C 1.850 178.502 176.870 -0.362 0.000 1.150 147 L CA 0.116 54.854 54.840 -0.169 0.000 0.959 147 L CB 0.335 42.280 42.059 -0.191 0.000 1.321 147 L HN -0.127 nan 8.230 nan 0.000 0.555 148 S N 0.544 116.168 115.700 -0.127 0.000 2.537 148 S HA -0.171 4.299 4.470 0.000 0.000 0.240 148 S C 1.701 176.254 174.600 -0.078 0.000 0.981 148 S CA 0.498 58.633 58.200 -0.107 0.000 0.948 148 S CB -0.606 62.585 63.200 -0.015 0.000 0.759 148 S HN 0.686 nan 8.310 nan 0.000 0.531 149 W N 0.848 122.144 121.300 -0.007 0.000 2.425 149 W HA 0.155 4.815 4.660 0.000 0.000 0.277 149 W C 1.559 178.076 176.519 -0.004 0.000 1.231 149 W CA 0.022 57.364 57.345 -0.005 0.000 1.248 149 W CB -0.768 28.688 29.460 -0.007 0.000 1.117 149 W HN 0.352 nan 8.180 nan 0.000 0.568 150 I N 1.207 121.259 120.570 -0.864 0.000 3.334 150 I HA -0.143 4.027 4.170 0.000 0.000 0.282 150 I C 1.319 177.249 176.117 -0.311 0.000 1.313 150 I CA 0.661 61.468 61.300 -0.821 0.000 1.396 150 I CB -0.082 37.146 38.000 -1.287 0.000 1.054 150 I HN -0.068 nan 8.210 nan 0.000 0.495 151 C N 1.124 120.308 119.300 -0.193 0.000 2.594 151 C HA 0.353 4.813 4.460 0.000 0.000 0.265 151 C C 1.590 176.565 174.990 -0.025 0.000 1.351 151 C CA -0.280 58.681 59.018 -0.095 0.000 1.744 151 C CB -1.474 26.221 27.740 -0.076 0.000 1.890 151 C HN 0.530 nan 8.230 nan 0.000 0.551 152 A N 1.390 124.220 122.820 0.017 0.000 2.483 152 A HA 0.149 4.469 4.320 0.000 0.000 0.238 152 A C 1.043 178.650 177.584 0.039 0.000 1.070 152 A CA 0.205 52.269 52.037 0.045 0.000 0.770 152 A CB 0.221 19.271 19.000 0.085 0.000 1.008 152 A HN 0.440 nan 8.150 nan 0.000 0.497 153 D N 0.912 121.332 120.400 0.034 0.000 2.182 153 D HA -0.165 4.475 4.640 0.000 0.000 0.201 153 D C 1.123 177.449 176.300 0.042 0.000 0.986 153 D CA 1.881 55.900 54.000 0.031 0.000 0.847 153 D CB -0.090 40.725 40.800 0.026 0.000 0.942 153 D HN 0.798 nan 8.370 nan 0.000 0.467 154 D N -0.265 120.167 120.400 0.052 0.000 2.363 154 D HA -0.096 4.544 4.640 0.000 0.000 0.226 154 D C 1.217 177.564 176.300 0.078 0.000 1.020 154 D CA 0.352 54.387 54.000 0.060 0.000 0.892 154 D CB -0.130 40.703 40.800 0.056 0.000 0.900 154 D HN 0.067 nan 8.370 nan 0.000 0.531 155 Q N -0.005 119.845 119.800 0.083 0.000 2.282 155 Q HA 0.304 4.644 4.340 0.000 0.000 0.206 155 Q C 0.236 176.277 176.000 0.069 0.000 0.878 155 Q CA -0.086 55.777 55.803 0.100 0.000 0.944 155 Q CB 0.872 29.678 28.738 0.114 0.000 1.100 155 Q HN 0.387 nan 8.270 nan 0.000 0.509 156 A N 2.017 124.875 122.820 0.063 0.000 2.522 156 A HA 0.064 4.384 4.320 0.000 0.000 0.256 156 A C 0.111 177.758 177.584 0.105 0.000 1.086 156 A CA 0.105 52.183 52.037 0.068 0.000 0.763 156 A CB -0.003 19.032 19.000 0.058 0.000 1.024 156 A HN 0.386 nan 8.150 nan 0.000 0.502 157 D N 0.872 121.355 120.400 0.139 0.000 2.837 157 D HA -0.220 4.420 4.640 0.000 0.000 0.230 157 D C 1.337 177.725 176.300 0.147 0.000 1.152 157 D CA 1.282 55.433 54.000 0.251 0.000 0.736 157 D CB -0.860 40.178 40.800 0.396 0.000 1.084 157 D HN 0.971 nan 8.370 nan 0.000 0.429 158 R N -0.387 120.151 120.500 0.064 0.000 2.170 158 R HA -0.137 4.203 4.340 0.000 0.000 0.242 158 R C 1.945 178.229 176.300 -0.027 0.000 1.145 158 R CA 1.498 57.623 56.100 0.043 0.000 0.984 158 R CB -0.588 29.753 30.300 0.070 0.000 0.869 158 R HN 0.299 nan 8.270 nan 0.000 0.455 159 V N 0.937 120.753 119.914 -0.164 0.000 2.453 159 V HA -0.133 3.987 4.120 0.000 0.000 0.247 159 V C 1.587 177.503 176.094 -0.297 0.000 1.048 159 V CA 1.389 63.509 62.300 -0.300 0.000 1.049 159 V CB -0.390 31.128 31.823 -0.507 0.000 0.672 159 V HN 0.339 nan 8.190 nan 0.000 0.457 160 F N 0.258 120.215 119.950 0.012 0.000 2.699 160 F HA 0.110 4.637 4.527 0.000 0.000 0.298 160 F C 2.208 178.013 175.800 0.008 0.000 1.154 160 F CA 0.637 58.641 58.000 0.007 0.000 1.457 160 F CB -0.077 38.927 39.000 0.007 0.000 1.106 160 F HN 0.075 nan 8.300 nan 0.000 0.585 161 R N -0.285 120.293 120.500 0.130 0.000 2.472 161 R HA 0.269 4.609 4.340 0.000 0.000 0.279 161 R C 1.288 177.614 176.300 0.044 0.000 0.953 161 R CA 0.448 56.601 56.100 0.088 0.000 1.088 161 R CB 0.598 30.950 30.300 0.087 0.000 1.197 161 R HN 0.220 nan 8.270 nan 0.000 0.536 162 G N 1.529 110.340 108.800 0.019 0.000 2.153 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 162 G C 0.640 175.541 174.900 0.002 0.000 0.994 162 G CA 0.074 45.174 45.100 0.001 0.000 0.698 162 G HN 0.298 nan 8.290 nan 0.000 0.521 163 L N 0.066 121.295 121.223 0.010 0.000 2.552 163 L HA 0.103 4.443 4.340 0.000 0.000 0.227 163 L C 1.942 178.825 176.870 0.021 0.000 1.146 163 L CA 0.719 55.571 54.840 0.021 0.000 0.858 163 L CB -0.463 41.624 42.059 0.047 0.000 0.969 163 L HN 0.323 nan 8.230 nan 0.000 0.451 164 T N -0.369 114.187 114.554 0.003 0.000 2.748 164 T HA 0.185 4.535 4.350 0.000 0.000 0.304 164 T C 1.383 176.084 174.700 0.002 0.000 1.041 164 T CA 0.457 62.559 62.100 0.004 0.000 1.033 164 T CB 1.656 70.503 68.868 -0.036 0.000 0.995 164 T HN 0.335 nan 8.240 nan 0.000 0.536 165 G N 0.523 109.328 108.800 0.009 0.000 2.404 165 G HA2 -0.042 3.918 3.960 0.000 0.000 0.215 165 G HA3 -0.042 3.918 3.960 0.000 0.000 0.215 165 G C 1.678 176.577 174.900 -0.003 0.000 1.174 165 G CA 0.768 45.870 45.100 0.004 0.000 0.780 165 G HN 0.802 nan 8.290 nan 0.000 0.537 166 A N 0.623 123.437 122.820 -0.009 0.000 2.119 166 A HA 0.273 4.593 4.320 0.000 0.000 0.217 166 A C 2.534 180.105 177.584 -0.022 0.000 1.153 166 A CA 1.750 53.777 52.037 -0.016 0.000 0.692 166 A CB -0.613 18.366 19.000 -0.034 0.000 0.799 166 A HN 0.465 nan 8.150 nan 0.000 0.458 167 G N -0.297 108.488 108.800 -0.025 0.000 2.394 167 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 167 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 167 G C 1.750 176.643 174.900 -0.012 0.000 1.176 167 G CA 0.683 45.769 45.100 -0.022 0.000 0.786 167 G HN 0.533 nan 8.290 nan 0.000 0.533 168 R N -0.004 120.490 120.500 -0.010 0.000 2.115 168 R HA 0.069 4.409 4.340 0.000 0.000 0.230 168 R C 2.810 179.106 176.300 -0.006 0.000 1.111 168 R CA 0.827 56.922 56.100 -0.008 0.000 0.976 168 R CB -0.161 30.131 30.300 -0.012 0.000 0.870 168 R HN 0.274 nan 8.270 nan 0.000 0.445 169 R N 0.057 120.554 120.500 -0.005 0.000 2.066 169 R HA -0.083 4.257 4.340 0.000 0.000 0.232 169 R C 1.951 178.251 176.300 -0.001 0.000 1.131 169 R CA 1.535 57.635 56.100 -0.001 0.000 0.955 169 R CB -0.428 29.874 30.300 0.003 0.000 0.851 169 R HN 0.170 nan 8.270 nan 0.000 0.432 170 N N 1.026 119.724 118.700 -0.004 0.000 2.443 170 N HA -0.120 4.620 4.740 0.000 0.000 0.184 170 N C 1.079 176.588 175.510 -0.002 0.000 1.037 170 N CA 0.879 53.927 53.050 -0.004 0.000 0.896 170 N CB 0.174 38.655 38.487 -0.010 0.000 0.959 170 N HN 0.072 nan 8.380 nan 0.000 0.442 171 R N -0.725 119.773 120.500 -0.002 0.000 2.356 171 R HA 0.176 4.516 4.340 0.000 0.000 0.234 171 R C 0.607 176.907 176.300 0.000 0.000 0.929 171 R CA 0.497 56.596 56.100 -0.000 0.000 1.084 171 R CB 0.034 30.334 30.300 -0.000 0.000 1.105 171 R HN 0.242 nan 8.270 nan 0.000 0.515 172 G N 1.462 110.262 108.800 0.000 0.000 2.249 172 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 172 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 172 G C 0.438 175.337 174.900 -0.001 0.000 1.036 172 G CA -0.012 45.088 45.100 0.000 0.000 0.824 172 G HN 0.356 nan 8.290 nan 0.000 0.504 173 L N -0.075 121.146 121.223 -0.003 0.000 2.607 173 L HA 0.129 4.469 4.340 0.000 0.000 0.228 173 L C 2.564 179.430 176.870 -0.007 0.000 1.123 173 L CA 0.653 55.490 54.840 -0.005 0.000 0.890 173 L CB 0.017 42.072 42.059 -0.008 0.000 1.103 173 L HN 0.304 nan 8.230 nan 0.000 0.468 174 S N 0.256 115.953 115.700 -0.005 0.000 2.353 174 S HA -0.086 4.384 4.470 0.000 0.000 0.222 174 S C 1.287 175.884 174.600 -0.005 0.000 1.035 174 S CA 1.102 59.299 58.200 -0.005 0.000 1.025 174 S CB -0.366 62.834 63.200 -0.001 0.000 0.902 174 S HN 0.529 nan 8.310 nan 0.000 0.440 175 G N 0.744 109.542 108.800 -0.003 0.000 2.378 175 G HA2 0.253 4.213 3.960 0.000 0.000 0.255 175 G HA3 0.253 4.213 3.960 0.000 0.000 0.255 175 G C 0.304 175.201 174.900 -0.005 0.000 1.270 175 G CA -0.428 44.670 45.100 -0.004 0.000 0.876 175 G HN 0.337 nan 8.290 nan 0.000 0.521 176 K N 1.813 122.210 120.400 -0.006 0.000 2.379 176 K HA 0.118 4.438 4.320 0.000 0.000 0.194 176 K C 1.640 178.237 176.600 -0.006 0.000 1.031 176 K CA 0.533 56.816 56.287 -0.007 0.000 1.037 176 K CB 0.800 33.294 32.500 -0.009 0.000 0.824 176 K HN 0.534 nan 8.250 nan 0.000 0.516 177 G N 1.146 109.944 108.800 -0.004 0.000 3.414 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.196 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.196 177 G C -0.871 174.028 174.900 -0.002 0.000 1.486 177 G CA -0.454 44.644 45.100 -0.003 0.000 0.811 177 G HN -0.058 nan 8.290 nan 0.000 0.704 178 K N 0.673 121.072 120.400 -0.002 0.000 2.550 178 K HA 0.275 4.596 4.320 0.000 0.000 0.280 178 K C 1.184 177.784 176.600 -0.000 0.000 0.987 178 K CA 1.315 57.602 56.287 -0.001 0.000 1.048 178 K CB 0.066 32.566 32.500 -0.000 0.000 0.879 178 K HN 1.148 nan 8.250 nan 0.000 0.491 179 G N 1.692 110.492 108.800 -0.000 0.000 2.268 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.240 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.240 179 G C 0.283 175.183 174.900 0.000 0.000 1.010 179 G CA 0.492 45.592 45.100 0.000 0.000 0.618 179 G HN 0.797 nan 8.290 nan 0.000 0.516 180 S N 0.168 115.867 115.700 -0.001 0.000 2.481 180 S HA 0.560 5.030 4.470 0.000 0.000 0.243 180 S C 0.947 175.547 174.600 -0.001 0.000 1.152 180 S CA 0.629 58.828 58.200 -0.001 0.000 1.168 180 S CB 0.909 64.108 63.200 -0.002 0.000 0.835 180 S HN 0.359 nan 8.310 nan 0.000 0.474 181 E N 1.897 122.097 120.200 -0.001 0.000 2.158 181 E HA 0.073 4.423 4.350 0.000 0.000 0.191 181 E C 1.534 178.134 176.600 -0.000 0.000 0.982 181 E CA 0.749 57.149 56.400 -0.001 0.000 0.823 181 E CB 0.090 29.790 29.700 -0.001 0.000 0.766 181 E HN 0.380 nan 8.360 nan 0.000 0.468 182 K N -0.031 120.369 120.400 0.000 0.000 2.374 182 K HA 0.137 4.457 4.320 0.000 0.000 0.196 182 K C 1.542 178.143 176.600 0.001 0.000 1.023 182 K CA 0.837 57.124 56.287 0.000 0.000 1.103 182 K CB 0.776 33.277 32.500 0.001 0.000 0.848 182 K HN 0.257 nan 8.250 nan 0.000 0.528 183 T N -1.919 112.635 114.554 0.000 0.000 2.988 183 T HA 0.077 4.427 4.350 0.000 0.000 0.240 183 T C 1.190 175.889 174.700 -0.001 0.000 1.014 183 T CA -0.150 61.950 62.100 0.000 0.000 1.155 183 T CB 0.232 69.100 68.868 -0.000 0.000 0.872 183 T HN 0.021 nan 8.240 nan 0.000 0.440 184 R N 2.593 123.091 120.500 -0.002 0.000 2.459 184 R HA 0.321 4.661 4.340 0.000 0.000 0.281 184 R C -1.656 174.643 176.300 -0.002 0.000 1.050 184 R CA -1.732 54.366 56.100 -0.003 0.000 1.055 184 R CB 0.957 31.254 30.300 -0.005 0.000 1.045 184 R HN 0.165 nan 8.270 nan 0.000 0.495 185 P HA 0.011 nan 4.420 nan 0.000 0.240 185 P C -0.621 176.679 177.300 -0.000 0.000 1.190 185 P CA 0.491 63.590 63.100 -0.002 0.000 0.781 185 P CB 0.480 32.179 31.700 -0.002 0.000 0.931 186 S N -1.809 113.892 115.700 0.001 0.000 2.543 186 S HA 0.297 4.767 4.470 0.000 0.000 0.274 186 S C 0.508 175.111 174.600 0.004 0.000 1.149 186 S CA -0.804 57.398 58.200 0.003 0.000 0.866 186 S CB 0.642 63.846 63.200 0.006 0.000 1.111 186 S HN -0.150 nan 8.310 nan 0.000 0.457 187 L N 1.753 122.978 121.223 0.005 0.000 2.017 187 L HA 0.020 4.360 4.340 0.000 0.000 0.208 187 L C 2.991 179.864 176.870 0.005 0.000 1.073 187 L CA 1.503 56.346 54.840 0.005 0.000 0.745 187 L CB -0.378 41.685 42.059 0.006 0.000 0.894 187 L HN 0.848 nan 8.230 nan 0.000 0.432 188 R N -0.012 120.492 120.500 0.007 0.000 2.096 188 R HA -0.180 4.160 4.340 0.000 0.000 0.235 188 R C 2.548 178.851 176.300 0.005 0.000 1.127 188 R CA 1.735 57.839 56.100 0.007 0.000 0.968 188 R CB -0.174 30.131 30.300 0.009 0.000 0.861 188 R HN 0.452 nan 8.270 nan 0.000 0.440 189 S N 0.119 115.821 115.700 0.005 0.000 2.447 189 S HA -0.038 4.432 4.470 0.000 0.000 0.233 189 S C 1.094 175.696 174.600 0.003 0.000 1.006 189 S CA 0.820 59.022 58.200 0.004 0.000 0.957 189 S CB -0.092 63.110 63.200 0.003 0.000 0.773 189 S HN 0.327 nan 8.310 nan 0.000 0.507 190 N N 1.446 120.147 118.700 0.002 0.000 2.322 190 N HA 0.213 4.953 4.740 0.000 0.000 0.216 190 N C 1.081 176.592 175.510 0.002 0.000 1.144 190 N CA 0.658 53.709 53.050 0.002 0.000 0.830 190 N CB 0.237 38.725 38.487 0.001 0.000 1.034 190 N HN 0.679 nan 8.380 nan 0.000 0.484 191 G N 0.601 109.403 108.800 0.002 0.000 2.166 191 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 191 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 191 G C 0.729 175.631 174.900 0.002 0.000 0.986 191 G CA 0.549 45.650 45.100 0.002 0.000 0.683 191 G HN 0.712 nan 8.290 nan 0.000 0.527 192 G N -0.947 107.855 108.800 0.003 0.000 2.298 192 G HA2 -0.199 3.761 3.960 0.000 0.000 0.287 192 G HA3 -0.199 3.761 3.960 0.000 0.000 0.287 192 G C 0.512 175.413 174.900 0.002 0.000 1.075 192 G CA 1.181 46.283 45.100 0.003 0.000 0.960 192 G HN 1.058 nan 8.290 nan 0.000 0.502 193 K N -0.352 120.050 120.400 0.002 0.000 2.402 193 K HA 0.311 4.631 4.320 0.000 0.000 0.204 193 K C 1.862 178.463 176.600 0.002 0.000 1.056 193 K CA 0.067 56.355 56.287 0.002 0.000 1.069 193 K CB 0.839 33.340 32.500 0.001 0.000 0.888 193 K HN 0.486 nan 8.250 nan 0.000 0.546 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925