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 3cd6_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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 R N 0.695 121.230 120.500 0.059 0.000 2.543 2 R HA 0.453 4.793 4.340 0.000 0.000 0.277 2 R C 0.669 177.043 176.300 0.123 0.000 1.074 2 R CA 0.571 56.710 56.100 0.064 0.000 1.076 2 R CB 0.770 31.086 30.300 0.026 0.000 0.993 2 R HN 0.904 nan 8.270 nan 0.000 0.459 3 S N 0.976 116.746 115.700 0.116 0.000 2.669 3 S HA 0.292 4.762 4.470 0.000 0.000 0.270 3 S C 1.051 175.748 174.600 0.161 0.000 1.225 3 S CA -0.401 57.860 58.200 0.102 0.000 0.991 3 S CB 1.757 65.052 63.200 0.159 0.000 0.987 3 S HN 0.679 nan 8.310 nan 0.000 0.552 4 A N 0.089 122.869 122.820 -0.068 0.000 2.066 4 A HA 0.101 4.421 4.320 0.000 0.000 0.218 4 A C 1.664 179.285 177.584 0.061 0.000 1.157 4 A CA 0.690 52.696 52.037 -0.052 0.000 0.670 4 A CB -1.139 17.693 19.000 -0.280 0.000 0.804 4 A HN 0.895 nan 8.150 nan 0.000 0.453 5 Y N 0.967 121.358 120.300 0.152 0.000 2.242 5 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 5 Y C 2.979 178.942 175.900 0.105 0.000 1.137 5 Y CA 1.123 59.286 58.100 0.105 0.000 1.181 5 Y CB -0.229 38.266 38.460 0.058 0.000 0.989 5 Y HN 0.469 nan 8.280 nan 0.000 0.527 6 S N -0.770 115.071 115.700 0.234 0.000 2.469 6 S HA -0.212 4.258 4.470 0.000 0.000 0.238 6 S C 1.357 175.933 174.600 -0.039 0.000 0.998 6 S CA 1.023 59.254 58.200 0.052 0.000 0.957 6 S CB -0.834 62.329 63.200 -0.063 0.000 0.764 6 S HN 0.494 nan 8.310 nan 0.000 0.514 7 Y N 1.145 121.489 120.300 0.072 0.000 2.397 7 Y HA 0.360 4.910 4.550 0.000 0.000 0.292 7 Y C 2.110 178.066 175.900 0.095 0.000 1.115 7 Y CA 0.236 58.372 58.100 0.060 0.000 1.208 7 Y CB -0.255 38.224 38.460 0.032 0.000 1.046 7 Y HN 0.249 nan 8.280 nan 0.000 0.552 8 I N -0.513 120.226 120.570 0.281 0.000 2.439 8 I HA -0.207 3.963 4.170 0.000 0.000 0.251 8 I C 2.537 178.829 176.117 0.290 0.000 1.139 8 I CA 1.050 62.520 61.300 0.283 0.000 1.438 8 I CB -0.247 37.898 38.000 0.242 0.000 1.085 8 I HN 0.063 nan 8.210 nan 0.000 0.427 9 R N 1.035 121.647 120.500 0.188 0.000 2.075 9 R HA -0.187 4.153 4.340 0.000 0.000 0.232 9 R C 1.778 178.159 176.300 0.135 0.000 1.126 9 R CA 1.902 58.085 56.100 0.138 0.000 0.963 9 R CB -0.113 30.231 30.300 0.072 0.000 0.858 9 R HN 0.249 nan 8.270 nan 0.000 0.435 10 D N -0.533 119.918 120.400 0.085 0.000 2.183 10 D HA -0.044 4.596 4.640 0.000 0.000 0.203 10 D C 1.636 177.973 176.300 0.062 0.000 0.969 10 D CA 1.145 55.170 54.000 0.042 0.000 0.842 10 D CB 0.155 40.934 40.800 -0.035 0.000 0.957 10 D HN 0.376 nan 8.370 nan 0.000 0.484 11 A N -0.414 122.463 122.820 0.095 0.000 1.930 11 A HA -0.110 4.210 4.320 0.000 0.000 0.217 11 A C 1.596 179.132 177.584 -0.080 0.000 1.175 11 A CA 0.733 52.775 52.037 0.008 0.000 0.627 11 A CB -1.018 17.992 19.000 0.017 0.000 0.815 11 A HN 0.399 nan 8.150 nan 0.000 0.443 12 W N 0.402 121.721 121.300 0.032 0.000 3.077 12 W HA 0.127 4.787 4.660 -0.000 0.000 0.245 12 W C 1.846 178.383 176.519 0.030 0.000 1.316 12 W CA 0.735 58.101 57.345 0.034 0.000 1.537 12 W CB 0.189 29.667 29.460 0.031 0.000 1.131 12 W HN 0.277 nan 8.180 nan 0.000 0.695 13 K N -0.082 120.412 120.400 0.157 0.000 2.296 13 K HA -0.026 4.294 4.320 0.000 0.000 0.200 13 K C 0.180 176.813 176.600 0.055 0.000 1.048 13 K CA 0.730 57.079 56.287 0.103 0.000 0.966 13 K CB -0.030 32.509 32.500 0.065 0.000 0.754 13 K HN -0.044 nan 8.250 nan 0.000 0.466 14 N N 0.681 119.382 118.700 0.001 0.000 2.727 14 N HA 0.098 4.838 4.740 0.000 0.000 0.252 14 N C -2.382 173.055 175.510 -0.123 0.000 1.283 14 N CA -0.963 52.064 53.050 -0.037 0.000 0.782 14 N CB 1.568 40.034 38.487 -0.035 0.000 1.199 14 N HN -0.032 nan 8.380 nan 0.000 0.520 15 P HA 0.033 nan 4.420 nan 0.000 0.237 15 P C 0.981 178.157 177.300 -0.207 0.000 1.178 15 P CA 0.580 63.489 63.100 -0.319 0.000 0.766 15 P CB 0.371 31.880 31.700 -0.319 0.000 0.876 16 G N -1.021 107.712 108.800 -0.111 0.000 3.126 16 G HA2 0.055 4.015 3.960 0.000 0.000 0.224 16 G HA3 0.055 4.015 3.960 0.000 0.000 0.224 16 G C -0.014 174.840 174.900 -0.077 0.000 1.142 16 G CA -0.037 45.018 45.100 -0.074 0.000 0.759 16 G HN 0.164 nan 8.290 nan 0.000 0.550 17 D N -0.311 120.034 120.400 -0.092 0.000 2.269 17 D HA 0.524 5.164 4.640 0.000 0.000 0.244 17 D C 0.989 177.232 176.300 -0.094 0.000 0.992 17 D CA 0.657 54.610 54.000 -0.079 0.000 0.894 17 D CB 1.767 42.531 40.800 -0.059 0.000 1.248 17 D HN 0.262 nan 8.370 nan 0.000 0.468 18 G N 0.995 109.749 108.800 -0.078 0.000 2.552 18 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 18 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 18 G C 0.794 175.643 174.900 -0.086 0.000 1.234 18 G CA 0.275 45.331 45.100 -0.074 0.000 0.944 18 G HN 0.534 nan 8.290 nan 0.000 0.568 19 Q N -0.814 118.940 119.800 -0.076 0.000 2.167 19 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 19 Q C 2.790 178.732 176.000 -0.096 0.000 0.970 19 Q CA 1.431 57.191 55.803 -0.073 0.000 0.855 19 Q CB -0.104 28.605 28.738 -0.049 0.000 0.911 19 Q HN 0.457 nan 8.270 nan 0.000 0.438 20 L N 0.526 121.663 121.223 -0.143 0.000 2.141 20 L HA -0.078 4.262 4.340 0.000 0.000 0.209 20 L C 2.104 178.848 176.870 -0.210 0.000 1.094 20 L CA 1.545 56.248 54.840 -0.227 0.000 0.763 20 L CB -0.597 41.218 42.059 -0.408 0.000 0.908 20 L HN 0.090 nan 8.230 nan 0.000 0.437 21 A N -0.934 121.790 122.820 -0.161 0.000 1.877 21 A HA -0.260 4.060 4.320 0.000 0.000 0.216 21 A C 2.334 179.880 177.584 -0.063 0.000 1.186 21 A CA 1.797 53.765 52.037 -0.115 0.000 0.620 21 A CB -0.630 18.308 19.000 -0.104 0.000 0.822 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 E N -0.435 119.720 120.200 -0.076 0.000 2.106 22 E HA -0.124 4.226 4.350 0.000 0.000 0.192 22 E C 1.978 178.595 176.600 0.028 0.000 0.984 22 E CA 0.799 57.172 56.400 -0.046 0.000 0.806 22 E CB -0.159 29.494 29.700 -0.078 0.000 0.750 22 E HN 0.610 nan 8.360 nan 0.000 0.458 23 L N 0.620 121.823 121.223 -0.033 0.000 2.017 23 L HA -0.219 4.121 4.340 0.000 0.000 0.208 23 L C 2.712 179.516 176.870 -0.110 0.000 1.073 23 L CA 1.056 55.865 54.840 -0.051 0.000 0.745 23 L CB -0.240 41.784 42.059 -0.059 0.000 0.894 23 L HN 0.226 nan 8.230 nan 0.000 0.432 24 Q N -1.202 118.517 119.800 -0.136 0.000 2.124 24 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 24 Q C 1.836 177.721 176.000 -0.192 0.000 0.977 24 Q CA 1.792 57.460 55.803 -0.225 0.000 0.850 24 Q CB -0.470 28.168 28.738 -0.167 0.000 0.901 24 Q HN 0.608 nan 8.270 nan 0.000 0.429 25 W N 1.720 122.889 121.300 -0.220 0.000 2.363 25 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 25 W C 1.954 178.356 176.519 -0.194 0.000 1.212 25 W CA 1.565 58.809 57.345 -0.169 0.000 1.260 25 W CB 0.117 29.507 29.460 -0.115 0.000 1.131 25 W HN 0.201 nan 8.180 nan 0.000 0.530 26 Q N -0.401 119.381 119.800 -0.030 0.000 2.062 26 Q HA -0.099 4.241 4.340 0.000 0.000 0.196 26 Q C 2.287 178.072 176.000 -0.359 0.000 0.967 26 Q CA 1.408 57.109 55.803 -0.168 0.000 0.832 26 Q CB -0.309 28.430 28.738 0.002 0.000 0.899 26 Q HN 0.230 nan 8.270 nan 0.000 0.442 27 R N 0.690 120.904 120.500 -0.477 0.000 2.073 27 R HA -0.146 4.194 4.340 0.000 0.000 0.234 27 R C 2.208 177.770 176.300 -1.230 0.000 1.134 27 R CA 1.449 57.042 56.100 -0.845 0.000 0.952 27 R CB -0.127 29.505 30.300 -1.114 0.000 0.850 27 R HN 0.293 nan 8.270 nan 0.000 0.433 28 Q N 0.233 119.373 119.800 -1.099 0.000 2.368 28 Q HA -0.201 4.139 4.340 0.000 0.000 0.210 28 Q C 1.952 177.720 176.000 -0.387 0.000 0.982 28 Q CA 1.161 56.468 55.803 -0.828 0.000 0.884 28 Q CB 0.063 28.485 28.738 -0.527 0.000 0.933 28 Q HN 0.478 nan 8.270 nan 0.000 0.460 29 Q N 0.147 119.703 119.800 -0.406 0.000 2.123 29 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 29 Q C 1.432 177.346 176.000 -0.144 0.000 0.966 29 Q CA 0.938 56.575 55.803 -0.277 0.000 0.845 29 Q CB 0.229 28.738 28.738 -0.382 0.000 0.907 29 Q HN 0.409 nan 8.270 nan 0.000 0.439 30 E N -0.742 119.361 120.200 -0.161 0.000 2.230 30 E HA -0.110 4.240 4.350 0.000 0.000 0.192 30 E C 1.427 178.121 176.600 0.156 0.000 0.987 30 E CA 0.321 56.714 56.400 -0.012 0.000 0.841 30 E CB 0.169 29.863 29.700 -0.010 0.000 0.783 30 E HN 0.386 nan 8.360 nan 0.000 0.481 31 W N 1.062 122.276 121.300 -0.144 0.000 2.436 31 W HA 0.031 4.691 4.660 -0.000 0.000 0.284 31 W C 1.908 178.513 176.519 0.143 0.000 1.225 31 W CA 0.328 57.593 57.345 -0.133 0.000 1.271 31 W CB -0.554 28.536 29.460 -0.616 0.000 1.114 31 W HN 0.011 nan 8.180 nan 0.000 0.559 32 R N 0.098 120.830 120.500 0.386 0.000 2.189 32 R HA -0.086 4.254 4.340 0.000 0.000 0.223 32 R C 1.333 177.760 176.300 0.213 0.000 1.092 32 R CA 1.055 57.374 56.100 0.366 0.000 0.989 32 R CB -0.262 30.189 30.300 0.251 0.000 0.876 32 R HN 0.075 nan 8.270 nan 0.000 0.457 33 N N 0.353 119.147 118.700 0.157 0.000 2.280 33 N HA 0.017 4.757 4.740 0.000 0.000 0.192 33 N C -0.187 175.387 175.510 0.107 0.000 1.109 33 N CA 0.358 53.469 53.050 0.103 0.000 0.855 33 N CB 0.534 39.058 38.487 0.062 0.000 0.974 33 N HN 0.305 nan 8.380 nan 0.000 0.482 34 E N -0.378 119.912 120.200 0.150 0.000 2.280 34 E HA 0.435 4.785 4.350 0.000 0.000 0.261 34 E C 0.800 177.469 176.600 0.115 0.000 1.088 34 E CA -0.695 55.779 56.400 0.122 0.000 0.915 34 E CB 1.063 30.838 29.700 0.124 0.000 1.141 34 E HN 0.090 nan 8.360 nan 0.000 0.433 35 G N -0.187 108.658 108.800 0.075 0.000 2.447 35 G HA2 0.164 4.124 3.960 0.000 0.000 0.269 35 G HA3 0.164 4.124 3.960 0.000 0.000 0.269 35 G C 0.582 175.521 174.900 0.064 0.000 1.455 35 G CA 0.428 45.561 45.100 0.056 0.000 1.061 35 G HN 0.539 nan 8.290 nan 0.000 0.545 36 A N -1.990 120.848 122.820 0.030 0.000 1.887 36 A HA 0.451 4.771 4.320 0.000 0.000 0.212 36 A C 0.632 178.228 177.584 0.020 0.000 1.198 36 A CA 0.951 52.999 52.037 0.019 0.000 0.628 36 A CB 0.027 19.025 19.000 -0.003 0.000 0.847 36 A HN 0.604 nan 8.150 nan 0.000 0.449 37 V N 1.954 121.872 119.914 0.007 0.000 2.380 37 V HA 0.353 4.473 4.120 0.000 0.000 0.286 37 V C -1.346 174.760 176.094 0.020 0.000 1.015 37 V CA -0.695 61.615 62.300 0.017 0.000 0.834 37 V CB 1.414 33.234 31.823 -0.005 0.000 1.009 37 V HN 0.361 nan 8.190 nan 0.000 0.428 38 E N 3.893 124.109 120.200 0.027 0.000 2.155 38 E HA 0.341 4.691 4.350 0.000 0.000 0.264 38 E C -0.256 176.374 176.600 0.049 0.000 0.886 38 E CA -0.679 55.735 56.400 0.024 0.000 0.752 38 E CB 2.332 32.020 29.700 -0.020 0.000 1.133 38 E HN 0.560 nan 8.360 nan 0.000 0.414 39 R N 3.818 124.392 120.500 0.124 0.000 2.489 39 R HA 0.228 4.568 4.340 0.000 0.000 0.287 39 R C 0.077 176.403 176.300 0.043 0.000 1.053 39 R CA -0.056 56.123 56.100 0.131 0.000 1.036 39 R CB 0.115 30.551 30.300 0.226 0.000 0.966 39 R HN 0.528 nan 8.270 nan 0.000 0.432 40 I N 0.433 121.003 120.570 -0.001 0.000 2.530 40 I HA 0.320 4.490 4.170 0.000 0.000 0.297 40 I C 0.717 176.834 176.117 0.001 0.000 1.011 40 I CA -0.857 60.436 61.300 -0.011 0.000 1.107 40 I CB 2.193 40.164 38.000 -0.049 0.000 1.285 40 I HN 0.698 nan 8.210 nan 0.000 0.436 41 E N 3.252 123.464 120.200 0.020 0.000 2.051 41 E HA -0.051 4.299 4.350 0.000 0.000 0.192 41 E C 0.145 176.770 176.600 0.041 0.000 0.991 41 E CA 1.144 57.564 56.400 0.034 0.000 0.799 41 E CB 0.446 30.170 29.700 0.039 0.000 0.748 41 E HN 0.503 nan 8.360 nan 0.000 0.449 42 R N 0.305 120.820 120.500 0.024 0.000 2.686 42 R HA 0.385 4.725 4.340 0.000 0.000 0.283 42 R C -2.657 173.615 176.300 -0.046 0.000 0.978 42 R CA -2.377 53.728 56.100 0.009 0.000 0.897 42 R CB 1.287 31.613 30.300 0.042 0.000 1.192 42 R HN -0.006 nan 8.270 nan 0.000 0.457 43 P HA 0.105 nan 4.420 nan 0.000 0.268 43 P C 0.487 177.767 177.300 -0.033 0.000 1.205 43 P CA 0.086 63.107 63.100 -0.131 0.000 0.771 43 P CB 0.689 32.192 31.700 -0.328 0.000 0.858 44 T N 1.681 116.258 114.554 0.038 0.000 2.821 44 T HA -0.052 4.298 4.350 0.000 0.000 0.267 44 T C 0.621 175.309 174.700 -0.019 0.000 1.046 44 T CA 1.231 63.382 62.100 0.084 0.000 1.139 44 T CB -0.159 68.811 68.868 0.170 0.000 0.871 44 T HN 0.344 nan 8.240 nan 0.000 0.454 45 R N 1.182 121.554 120.500 -0.214 0.000 2.335 45 R HA 0.404 4.744 4.340 0.000 0.000 0.302 45 R C 0.756 176.824 176.300 -0.387 0.000 1.147 45 R CA -0.232 55.611 56.100 -0.428 0.000 1.111 45 R CB 0.648 30.419 30.300 -0.883 0.000 1.122 45 R HN 0.186 nan 8.270 nan 0.000 0.557 46 L N 2.301 123.428 121.223 -0.160 0.000 2.042 46 L HA -0.263 4.077 4.340 0.000 0.000 0.210 46 L C 2.020 178.797 176.870 -0.155 0.000 1.076 46 L CA 1.945 56.724 54.840 -0.102 0.000 0.749 46 L CB -0.109 42.013 42.059 0.106 0.000 0.893 46 L HN 0.721 nan 8.230 nan 0.000 0.432 47 D N -0.332 120.002 120.400 -0.109 0.000 2.097 47 D HA -0.309 4.331 4.640 0.000 0.000 0.195 47 D C 1.979 178.137 176.300 -0.237 0.000 0.989 47 D CA 1.369 55.276 54.000 -0.156 0.000 0.827 47 D CB -0.218 40.580 40.800 -0.003 0.000 0.966 47 D HN 0.111 nan 8.370 nan 0.000 0.456 48 K N 1.216 121.414 120.400 -0.337 0.000 2.057 48 K HA -0.003 4.317 4.320 0.000 0.000 0.207 48 K C 2.195 178.553 176.600 -0.402 0.000 1.049 48 K CA 1.626 57.660 56.287 -0.423 0.000 0.931 48 K CB -0.618 31.463 32.500 -0.698 0.000 0.714 48 K HN 0.193 nan 8.250 nan 0.000 0.440 49 A N 0.843 123.376 122.820 -0.479 0.000 1.858 49 A HA -0.154 4.166 4.320 0.000 0.000 0.216 49 A C 2.137 179.708 177.584 -0.022 0.000 1.190 49 A CA 1.718 53.619 52.037 -0.227 0.000 0.617 49 A CB -0.512 18.264 19.000 -0.375 0.000 0.827 49 A HN 0.330 nan 8.150 nan 0.000 0.443 50 R N -0.697 119.774 120.500 -0.048 0.000 2.120 50 R HA -0.087 4.253 4.340 0.000 0.000 0.234 50 R C 2.541 178.807 176.300 -0.056 0.000 1.123 50 R CA 1.350 57.443 56.100 -0.011 0.000 0.975 50 R CB -0.381 29.813 30.300 -0.177 0.000 0.866 50 R HN 0.540 nan 8.270 nan 0.000 0.446 51 S N 0.593 116.233 115.700 -0.100 0.000 2.423 51 S HA -0.125 4.345 4.470 0.000 0.000 0.231 51 S C 1.720 176.307 174.600 -0.022 0.000 1.014 51 S CA 1.104 59.261 58.200 -0.072 0.000 0.965 51 S CB 0.116 63.263 63.200 -0.089 0.000 0.785 51 S HN 0.330 nan 8.310 nan 0.000 0.495 52 Q N -0.876 118.924 119.800 -0.000 0.000 2.424 52 Q HA 0.228 4.568 4.340 0.000 0.000 0.204 52 Q C 1.309 177.363 176.000 0.089 0.000 0.933 52 Q CA 0.548 56.382 55.803 0.051 0.000 0.929 52 Q CB 0.441 29.228 28.738 0.082 0.000 1.037 52 Q HN 0.689 nan 8.270 nan 0.000 0.511 53 G N -0.094 108.759 108.800 0.089 0.000 2.273 53 G HA2 -0.250 3.710 3.960 0.000 0.000 0.162 53 G HA3 -0.250 3.710 3.960 0.000 0.000 0.162 53 G C -0.350 174.609 174.900 0.098 0.000 1.006 53 G CA -0.423 44.739 45.100 0.103 0.000 0.704 53 G HN 0.338 nan 8.290 nan 0.000 0.487 54 Y N 2.184 122.475 120.300 -0.015 0.000 2.578 54 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 54 Y C 0.333 176.206 175.900 -0.044 0.000 1.231 54 Y CA 0.534 58.616 58.100 -0.030 0.000 1.461 54 Y CB 0.582 39.028 38.460 -0.022 0.000 1.323 54 Y HN 0.110 nan 8.280 nan 0.000 0.590 55 K N 3.461 123.358 120.400 -0.838 0.000 2.502 55 K HA 0.631 4.951 4.320 0.000 0.000 0.257 55 K C -1.450 174.553 176.600 -0.996 0.000 0.938 55 K CA -0.931 54.950 56.287 -0.675 0.000 0.819 55 K CB 1.964 34.261 32.500 -0.338 0.000 1.333 55 K HN 0.686 nan 8.250 nan 0.000 0.434 56 A N 3.209 125.680 122.820 -0.581 0.000 2.990 56 A HA 0.201 4.521 4.320 0.000 0.000 0.282 56 A C -0.304 177.140 177.584 -0.234 0.000 1.688 56 A CA 0.346 52.178 52.037 -0.341 0.000 1.391 56 A CB -0.393 18.550 19.000 -0.095 0.000 1.112 56 A HN 0.612 nan 8.150 nan 0.000 0.588 57 K N 0.644 120.880 120.400 -0.273 0.000 2.480 57 K HA 0.396 4.716 4.320 0.000 0.000 0.258 57 K C -0.671 175.798 176.600 -0.218 0.000 0.990 57 K CA -0.685 55.475 56.287 -0.213 0.000 0.857 57 K CB 1.407 33.774 32.500 -0.221 0.000 1.384 57 K HN 0.632 nan 8.250 nan 0.000 0.446 58 Q N 0.271 119.920 119.800 -0.252 0.000 2.296 58 Q HA 0.283 4.623 4.340 0.000 0.000 0.262 58 Q C 0.402 176.116 176.000 -0.476 0.000 0.981 58 Q CA 0.902 56.491 55.803 -0.357 0.000 0.905 58 Q CB 1.044 29.488 28.738 -0.489 0.000 1.186 58 Q HN 0.929 nan 8.270 nan 0.000 0.399 59 G N 1.424 110.025 108.800 -0.332 0.000 2.179 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 59 G C -0.164 174.634 174.900 -0.170 0.000 0.990 59 G CA -0.294 44.666 45.100 -0.233 0.000 0.646 59 G HN 0.470 nan 8.290 nan 0.000 0.517 60 V N 1.446 121.259 119.914 -0.168 0.000 2.357 60 V HA 0.746 4.866 4.120 0.000 0.000 0.284 60 V C 0.054 176.108 176.094 -0.066 0.000 1.018 60 V CA -0.652 61.572 62.300 -0.127 0.000 0.841 60 V CB 1.378 33.089 31.823 -0.188 0.000 0.991 60 V HN 0.279 nan 8.190 nan 0.000 0.437 61 I N 4.799 125.312 120.570 -0.095 0.000 2.603 61 I HA 0.642 4.812 4.170 0.000 0.000 0.300 61 I C -0.388 175.655 176.117 -0.123 0.000 1.017 61 I CA -0.574 60.641 61.300 -0.142 0.000 1.098 61 I CB 2.350 40.145 38.000 -0.342 0.000 1.279 61 I HN 0.293 nan 8.210 nan 0.000 0.437 62 V N 3.874 123.722 119.914 -0.110 0.000 2.588 62 V HA 0.906 5.026 4.120 0.000 0.000 0.304 62 V C -0.503 175.515 176.094 -0.126 0.000 1.042 62 V CA -0.624 61.605 62.300 -0.119 0.000 0.877 62 V CB 1.607 33.363 31.823 -0.111 0.000 0.996 62 V HN 0.841 nan 8.190 nan 0.000 0.425 63 A N 4.300 127.046 122.820 -0.124 0.000 2.422 63 A HA 0.826 5.146 4.320 0.000 0.000 0.302 63 A C -0.664 176.864 177.584 -0.094 0.000 1.041 63 A CA -0.796 51.217 52.037 -0.041 0.000 0.708 63 A CB 1.623 20.699 19.000 0.127 0.000 1.257 63 A HN 0.794 nan 8.150 nan 0.000 0.414 64 R N 1.917 122.349 120.500 -0.112 0.000 2.265 64 R HA 0.592 4.932 4.340 0.000 0.000 0.319 64 R C -1.392 174.875 176.300 -0.055 0.000 1.006 64 R CA -0.188 55.808 56.100 -0.174 0.000 0.880 64 R CB 0.871 30.956 30.300 -0.359 0.000 1.077 64 R HN 0.506 nan 8.270 nan 0.000 0.454 65 V N 2.812 122.722 119.914 -0.006 0.000 2.513 65 V HA 0.326 4.446 4.120 0.000 0.000 0.299 65 V C -0.218 175.920 176.094 0.073 0.000 1.035 65 V CA -0.698 61.624 62.300 0.037 0.000 0.889 65 V CB 1.732 33.564 31.823 0.015 0.000 0.988 65 V HN 0.757 nan 8.190 nan 0.000 0.440 66 S N 3.597 119.308 115.700 0.018 0.000 2.474 66 S HA 0.746 5.216 4.470 0.000 0.000 0.321 66 S C -0.778 173.732 174.600 -0.150 0.000 1.080 66 S CA -0.410 57.694 58.200 -0.161 0.000 1.106 66 S CB 1.004 64.113 63.200 -0.152 0.000 0.984 66 S HN 0.509 nan 8.310 nan 0.000 0.464 67 V N 6.192 126.002 119.914 -0.173 0.000 2.715 67 V HA 0.614 4.734 4.120 0.000 0.000 0.310 67 V C 0.327 176.330 176.094 -0.151 0.000 1.054 67 V CA -1.268 60.964 62.300 -0.114 0.000 0.928 67 V CB 1.746 33.535 31.823 -0.056 0.000 1.007 67 V HN 0.948 nan 8.190 nan 0.000 0.437 68 R N 2.907 123.343 120.500 -0.107 0.000 2.756 68 R HA 0.205 4.545 4.340 0.000 0.000 0.264 68 R C -0.507 175.745 176.300 -0.080 0.000 1.026 68 R CA 0.065 56.107 56.100 -0.097 0.000 1.121 68 R CB 0.296 30.560 30.300 -0.060 0.000 0.999 68 R HN 0.734 nan 8.270 nan 0.000 0.449 69 K N -0.072 120.284 120.400 -0.074 0.000 2.132 69 K HA 0.527 4.847 4.320 0.000 0.000 0.241 69 K C -0.134 176.452 176.600 -0.024 0.000 1.000 69 K CA 0.388 56.648 56.287 -0.046 0.000 0.911 69 K CB 0.995 33.469 32.500 -0.044 0.000 1.093 69 K HN 0.937 nan 8.250 nan 0.000 0.460 70 G N 0.051 108.845 108.800 -0.010 0.000 2.526 70 G HA2 -0.233 3.727 3.960 0.000 0.000 0.250 70 G HA3 -0.233 3.727 3.960 0.000 0.000 0.250 70 G C 0.182 175.082 174.900 0.000 0.000 1.289 70 G CA -0.165 44.933 45.100 -0.003 0.000 0.947 70 G HN 0.692 nan 8.290 nan 0.000 0.517 71 S N 0.048 115.750 115.700 0.002 0.000 2.215 71 S HA 0.720 5.190 4.470 0.000 0.000 0.153 71 S C 1.090 175.690 174.600 0.001 0.000 1.352 71 S CA 1.517 59.718 58.200 0.003 0.000 2.310 71 S CB -0.252 62.951 63.200 0.005 0.000 0.348 71 S HN 2.543 nan 8.310 nan 0.000 0.354 72 A N 0.129 122.951 122.820 0.002 0.000 2.337 72 A HA 0.797 5.117 4.320 0.000 0.000 0.329 72 A C -0.725 176.860 177.584 0.003 0.000 1.146 72 A CA -0.929 51.109 52.037 0.002 0.000 0.800 72 A CB 0.878 19.881 19.000 0.004 0.000 1.220 72 A HN 0.549 nan 8.150 nan 0.000 0.472 73 R N 1.579 122.080 120.500 0.001 0.000 2.666 73 R HA 0.307 4.647 4.340 0.000 0.000 0.275 73 R C -0.326 175.977 176.300 0.005 0.000 1.266 73 R CA 0.049 56.150 56.100 0.002 0.000 1.401 73 R CB 0.485 30.784 30.300 -0.002 0.000 1.145 73 R HN 0.589 nan 8.270 nan 0.000 0.581 74 K N 1.707 122.113 120.400 0.010 0.000 2.207 74 K HA 0.390 4.710 4.320 0.000 0.000 0.255 74 K C -0.419 176.193 176.600 0.020 0.000 0.941 74 K CA -0.845 55.451 56.287 0.015 0.000 0.825 74 K CB 1.205 33.715 32.500 0.018 0.000 1.119 74 K HN 0.375 nan 8.250 nan 0.000 0.430 75 R N 3.133 123.645 120.500 0.020 0.000 2.316 75 R HA 0.117 4.457 4.340 0.000 0.000 0.314 75 R C 0.210 176.534 176.300 0.040 0.000 1.069 75 R CA -0.277 55.835 56.100 0.021 0.000 0.959 75 R CB 0.638 30.945 30.300 0.012 0.000 0.987 75 R HN 0.398 nan 8.270 nan 0.000 0.446 76 R N 3.848 124.373 120.500 0.043 0.000 2.484 76 R HA -0.056 4.284 4.340 0.000 0.000 0.293 76 R C 0.404 176.733 176.300 0.048 0.000 1.023 76 R CA -0.252 55.902 56.100 0.090 0.000 1.037 76 R CB 0.348 30.680 30.300 0.055 0.000 0.951 76 R HN 0.646 nan 8.270 nan 0.000 0.418 77 H N 3.081 122.151 119.070 -0.001 0.000 3.212 77 H HA -0.127 4.429 4.556 0.000 0.000 0.292 77 H C -0.160 175.168 175.328 -0.001 0.000 0.922 77 H CA 0.517 56.565 56.048 -0.001 0.000 1.389 77 H CB 0.351 30.113 29.762 -0.000 0.000 1.321 77 H HN 0.531 nan 8.280 nan 0.000 0.563 78 K N 3.439 123.807 120.400 -0.054 0.000 2.044 78 K HA 0.204 4.524 4.320 0.000 0.000 0.204 78 K C 1.165 177.726 176.600 -0.065 0.000 1.049 78 K CA 1.268 57.504 56.287 -0.085 0.000 0.945 78 K CB 0.280 32.761 32.500 -0.033 0.000 0.724 78 K HN 0.767 nan 8.250 nan 0.000 0.440 79 A N 0.270 123.098 122.820 0.013 0.000 2.252 79 A HA 0.601 4.921 4.320 0.000 0.000 0.305 79 A C 0.282 177.944 177.584 0.130 0.000 1.097 79 A CA -0.308 51.756 52.037 0.045 0.000 0.849 79 A CB 0.230 19.255 19.000 0.042 0.000 1.142 79 A HN 0.260 nan 8.150 nan 0.000 0.499 80 G N 0.286 109.147 108.800 0.101 0.000 2.327 80 G HA2 0.419 4.379 3.960 0.000 0.000 0.278 80 G HA3 0.419 4.379 3.960 0.000 0.000 0.278 80 G C 0.077 175.037 174.900 0.100 0.000 1.145 80 G CA 0.106 45.279 45.100 0.121 0.000 1.097 80 G HN 0.674 nan 8.290 nan 0.000 0.430 81 R N 1.476 122.039 120.500 0.105 0.000 2.732 81 R HA 0.426 4.766 4.340 0.000 0.000 0.278 81 R C 0.795 177.038 176.300 -0.094 0.000 0.976 81 R CA -0.852 55.218 56.100 -0.051 0.000 0.963 81 R CB 0.955 31.123 30.300 -0.219 0.000 1.150 81 R HN 0.568 nan 8.270 nan 0.000 0.478 82 R N 0.323 120.776 120.500 -0.080 0.000 2.784 82 R HA -0.015 4.325 4.340 0.000 0.000 0.266 82 R C 1.085 177.333 176.300 -0.087 0.000 1.044 82 R CA 0.828 56.890 56.100 -0.063 0.000 1.151 82 R CB 0.517 30.790 30.300 -0.045 0.000 1.037 82 R HN 0.959 nan 8.270 nan 0.000 0.478 83 S N 1.344 117.011 115.700 -0.055 0.000 2.400 83 S HA -0.165 4.305 4.470 0.000 0.000 0.232 83 S C 1.665 176.232 174.600 -0.054 0.000 1.025 83 S CA 0.958 59.128 58.200 -0.049 0.000 0.993 83 S CB 0.024 63.209 63.200 -0.025 0.000 0.808 83 S HN 0.491 nan 8.310 nan 0.000 0.478 84 K N 1.128 121.499 120.400 -0.049 0.000 2.044 84 K HA 0.114 4.434 4.320 0.000 0.000 0.204 84 K C 1.879 178.445 176.600 -0.057 0.000 1.049 84 K CA 0.657 56.919 56.287 -0.042 0.000 0.945 84 K CB -0.155 32.327 32.500 -0.031 0.000 0.724 84 K HN 0.290 nan 8.250 nan 0.000 0.440 85 R N 1.148 121.602 120.500 -0.077 0.000 2.313 85 R HA 0.052 4.392 4.340 0.000 0.000 0.199 85 R C 0.244 176.453 176.300 -0.151 0.000 0.958 85 R CA 0.241 56.286 56.100 -0.091 0.000 1.047 85 R CB -0.064 30.189 30.300 -0.078 0.000 0.955 85 R HN 0.330 nan 8.270 nan 0.000 0.481 86 Q N 0.728 120.414 119.800 -0.191 0.000 2.441 86 Q HA 0.435 4.775 4.340 0.000 0.000 0.234 86 Q C -0.123 175.818 176.000 -0.099 0.000 1.078 86 Q CA -0.271 55.371 55.803 -0.267 0.000 0.907 86 Q CB 1.621 30.174 28.738 -0.308 0.000 1.269 86 Q HN 0.181 nan 8.270 nan 0.000 0.502 87 G N -0.019 108.752 108.800 -0.050 0.000 2.732 87 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 87 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 87 G C -0.463 174.446 174.900 0.016 0.000 1.448 87 G CA -0.344 44.752 45.100 -0.007 0.000 0.911 87 G HN 0.324 nan 8.290 nan 0.000 0.528 88 V N 0.099 120.026 119.914 0.021 0.000 3.155 88 V HA 0.093 4.213 4.120 0.000 0.000 0.225 88 V C 2.182 178.285 176.094 0.015 0.000 1.462 88 V CA 1.506 63.820 62.300 0.023 0.000 1.270 88 V CB 0.531 32.374 31.823 0.033 0.000 1.112 88 V HN 0.723 nan 8.190 nan 0.000 0.479 89 T N -0.268 114.294 114.554 0.014 0.000 3.081 89 T HA 0.082 4.432 4.350 0.000 0.000 0.255 89 T C 1.657 176.361 174.700 0.008 0.000 1.113 89 T CA 0.656 62.762 62.100 0.011 0.000 1.082 89 T CB 0.111 68.986 68.868 0.011 0.000 0.939 89 T HN 0.279 nan 8.240 nan 0.000 0.506 90 R N -0.179 120.325 120.500 0.007 0.000 2.373 90 R HA 0.379 4.719 4.340 0.000 0.000 0.221 90 R C 0.171 176.473 176.300 0.003 0.000 0.893 90 R CA -0.066 56.037 56.100 0.005 0.000 1.049 90 R CB 0.456 30.757 30.300 0.003 0.000 1.119 90 R HN 0.349 nan 8.270 nan 0.000 0.535 91 I N 2.175 122.747 120.570 0.003 0.000 2.474 91 I HA 0.056 4.226 4.170 0.000 0.000 0.287 91 I C 0.552 176.671 176.117 0.004 0.000 1.048 91 I CA 0.083 61.384 61.300 0.002 0.000 1.383 91 I CB 1.429 39.430 38.000 0.002 0.000 1.412 91 I HN 0.054 nan 8.210 nan 0.000 0.531 92 T N 3.726 118.282 114.554 0.003 0.000 2.924 92 T HA 0.550 4.900 4.350 0.000 0.000 0.291 92 T C -0.076 174.626 174.700 0.003 0.000 1.045 92 T CA -1.159 60.943 62.100 0.004 0.000 1.015 92 T CB 1.780 70.651 68.868 0.005 0.000 1.103 92 T HN 0.401 nan 8.240 nan 0.000 0.496 93 R N 0.677 121.178 120.500 0.002 0.000 2.577 93 R HA 0.381 4.721 4.340 0.000 0.000 0.269 93 R C 1.111 177.412 176.300 0.001 0.000 1.084 93 R CA -0.700 55.401 56.100 0.002 0.000 1.163 93 R CB 0.792 31.092 30.300 0.000 0.000 1.100 93 R HN 0.722 nan 8.270 nan 0.000 0.547 94 R N 0.580 121.081 120.500 0.001 0.000 2.313 94 R HA 0.071 4.411 4.340 0.000 0.000 0.199 94 R C 0.172 176.471 176.300 -0.002 0.000 0.958 94 R CA 0.617 56.718 56.100 0.001 0.000 1.047 94 R CB 0.237 30.538 30.300 0.002 0.000 0.955 94 R HN 0.249 nan 8.270 nan 0.000 0.481 95 K N 1.933 122.330 120.400 -0.005 0.000 2.221 95 K HA 0.090 4.410 4.320 0.000 0.000 0.258 95 K C -0.709 175.881 176.600 -0.018 0.000 0.944 95 K CA -0.712 55.567 56.287 -0.013 0.000 0.823 95 K CB 1.535 34.026 32.500 -0.014 0.000 1.113 95 K HN 0.022 nan 8.250 nan 0.000 0.431 96 D N 2.299 122.684 120.400 -0.025 0.000 2.329 96 D HA 0.040 4.680 4.640 0.000 0.000 0.246 96 D C 1.172 177.438 176.300 -0.057 0.000 1.111 96 D CA -0.370 53.614 54.000 -0.026 0.000 0.941 96 D CB 0.960 41.751 40.800 -0.015 0.000 1.169 96 D HN 0.407 nan 8.370 nan 0.000 0.441 97 I N -0.054 120.491 120.570 -0.043 0.000 2.399 97 I HA -0.322 3.848 4.170 0.000 0.000 0.254 97 I C 2.613 178.582 176.117 -0.247 0.000 1.146 97 I CA 1.265 62.526 61.300 -0.065 0.000 1.412 97 I CB -0.317 37.704 38.000 0.034 0.000 1.076 97 I HN 0.516 nan 8.210 nan 0.000 0.432 98 Q N 0.855 120.432 119.800 -0.373 0.000 2.119 98 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 98 Q C 2.317 178.097 176.000 -0.366 0.000 0.972 98 Q CA 1.366 56.757 55.803 -0.688 0.000 0.847 98 Q CB 0.078 28.569 28.738 -0.412 0.000 0.903 98 Q HN 0.354 nan 8.270 nan 0.000 0.433 99 R N -0.932 119.443 120.500 -0.208 0.000 2.115 99 R HA -0.034 4.306 4.340 0.000 0.000 0.226 99 R C 2.115 178.338 176.300 -0.128 0.000 1.100 99 R CA 1.010 57.023 56.100 -0.145 0.000 0.980 99 R CB 0.173 30.418 30.300 -0.093 0.000 0.875 99 R HN 0.141 nan 8.270 nan 0.000 0.445 100 V N 0.310 120.155 119.914 -0.116 0.000 2.453 100 V HA -0.153 3.967 4.120 0.000 0.000 0.247 100 V C 2.249 178.292 176.094 -0.085 0.000 1.048 100 V CA 1.810 64.066 62.300 -0.074 0.000 1.049 100 V CB -0.442 31.348 31.823 -0.055 0.000 0.672 100 V HN 0.395 nan 8.190 nan 0.000 0.457 101 A N -0.195 122.542 122.820 -0.138 0.000 1.898 101 A HA -0.208 4.112 4.320 0.000 0.000 0.216 101 A C 2.185 179.704 177.584 -0.108 0.000 1.181 101 A CA 1.684 53.650 52.037 -0.119 0.000 0.620 101 A CB -0.418 18.477 19.000 -0.175 0.000 0.819 101 A HN 0.588 nan 8.150 nan 0.000 0.442 102 E N -0.344 119.766 120.200 -0.151 0.000 2.150 102 E HA -0.177 4.173 4.350 0.000 0.000 0.193 102 E C 1.967 178.468 176.600 -0.164 0.000 0.985 102 E CA 1.206 57.517 56.400 -0.148 0.000 0.814 102 E CB -0.108 29.490 29.700 -0.170 0.000 0.752 102 E HN 0.721 nan 8.360 nan 0.000 0.466 103 E N 0.474 120.576 120.200 -0.163 0.000 2.072 103 E HA -0.102 4.248 4.350 0.000 0.000 0.190 103 E C 2.134 178.742 176.600 0.014 0.000 0.982 103 E CA 0.449 56.750 56.400 -0.166 0.000 0.803 103 E CB 0.015 29.684 29.700 -0.052 0.000 0.755 103 E HN 0.115 nan 8.360 nan 0.000 0.453 104 R N 0.517 121.028 120.500 0.019 0.000 2.120 104 R HA -0.111 4.229 4.340 0.000 0.000 0.234 104 R C 2.273 178.603 176.300 0.050 0.000 1.123 104 R CA 1.075 57.199 56.100 0.040 0.000 0.975 104 R CB -0.197 30.109 30.300 0.010 0.000 0.866 104 R HN 0.095 nan 8.270 nan 0.000 0.446 105 A N -0.041 122.809 122.820 0.050 0.000 1.854 105 A HA -0.141 4.179 4.320 0.000 0.000 0.214 105 A C 2.143 179.860 177.584 0.222 0.000 1.192 105 A CA 1.624 53.742 52.037 0.135 0.000 0.611 105 A CB -0.668 18.382 19.000 0.084 0.000 0.832 105 A HN 0.269 nan 8.150 nan 0.000 0.442 106 S N -0.998 114.768 115.700 0.111 0.000 2.419 106 S HA -0.144 4.326 4.470 0.000 0.000 0.233 106 S C 2.139 176.897 174.600 0.264 0.000 1.016 106 S CA 1.398 59.684 58.200 0.144 0.000 0.974 106 S CB -0.325 62.823 63.200 -0.086 0.000 0.786 106 S HN 0.568 nan 8.310 nan 0.000 0.492 107 R N -0.256 120.398 120.500 0.256 0.000 2.090 107 R HA 0.014 4.354 4.340 0.000 0.000 0.228 107 R C 2.228 178.557 176.300 0.048 0.000 1.110 107 R CA 1.632 57.851 56.100 0.198 0.000 0.973 107 R CB -0.486 29.917 30.300 0.171 0.000 0.869 107 R HN 0.345 nan 8.270 nan 0.000 0.440 108 T N -0.073 114.458 114.554 -0.039 0.000 2.915 108 T HA -0.057 4.293 4.350 0.000 0.000 0.269 108 T C 0.205 174.607 174.700 -0.496 0.000 1.071 108 T CA 1.028 62.942 62.100 -0.311 0.000 1.132 108 T CB 0.005 68.583 68.868 -0.484 0.000 0.878 108 T HN 0.046 nan 8.240 nan 0.000 0.479 109 F N 1.504 121.473 119.950 0.032 0.000 2.449 109 F HA 0.309 4.836 4.527 0.000 0.000 0.329 109 F C -1.676 174.149 175.800 0.042 0.000 1.245 109 F CA -2.437 55.578 58.000 0.026 0.000 1.193 109 F CB 1.401 40.408 39.000 0.013 0.000 1.425 109 F HN -0.080 nan 8.300 nan 0.000 0.544 110 P HA -0.227 nan 4.420 nan 0.000 0.220 110 P C 0.859 178.229 177.300 0.117 0.000 1.144 110 P CA 1.557 64.730 63.100 0.123 0.000 0.800 110 P CB 0.236 31.973 31.700 0.061 0.000 0.772 111 N N -0.106 118.666 118.700 0.120 0.000 2.395 111 N HA -0.013 4.727 4.740 0.000 0.000 0.175 111 N C 0.933 176.485 175.510 0.070 0.000 1.029 111 N CA 0.282 53.383 53.050 0.084 0.000 0.897 111 N CB -0.881 37.651 38.487 0.074 0.000 0.991 111 N HN 0.197 nan 8.380 nan 0.000 0.441 112 L N 0.694 121.971 121.223 0.089 0.000 2.439 112 L HA 0.397 4.737 4.340 0.000 0.000 0.261 112 L C 0.413 177.294 176.870 0.018 0.000 1.153 112 L CA -0.654 54.199 54.840 0.021 0.000 0.808 112 L CB 0.610 42.643 42.059 -0.044 0.000 1.126 112 L HN -0.093 nan 8.230 nan 0.000 0.460 113 R N 0.361 120.838 120.500 -0.038 0.000 2.562 113 R HA 0.456 4.796 4.340 0.000 0.000 0.298 113 R C -1.140 175.116 176.300 -0.073 0.000 0.961 113 R CA -0.867 55.207 56.100 -0.043 0.000 0.881 113 R CB 2.262 32.525 30.300 -0.062 0.000 1.159 113 R HN 0.294 nan 8.270 nan 0.000 0.450 114 V N 5.077 124.951 119.914 -0.068 0.000 2.450 114 V HA -0.068 4.052 4.120 0.000 0.000 0.281 114 V C 1.352 177.429 176.094 -0.027 0.000 1.019 114 V CA 0.376 62.635 62.300 -0.069 0.000 1.062 114 V CB 0.789 32.551 31.823 -0.103 0.000 0.979 114 V HN 0.708 nan 8.190 nan 0.000 0.477 115 L N 4.566 125.779 121.223 -0.016 0.000 2.130 115 L HA 0.272 4.612 4.340 0.000 0.000 0.200 115 L C 0.811 177.734 176.870 0.089 0.000 1.075 115 L CA 1.653 56.526 54.840 0.055 0.000 0.768 115 L CB 0.312 42.389 42.059 0.031 0.000 0.933 115 L HN 0.768 nan 8.230 nan 0.000 0.451 116 N N -1.365 117.364 118.700 0.048 0.000 3.261 116 N HA 0.229 4.969 4.740 0.000 0.000 0.248 116 N C -1.538 173.980 175.510 0.012 0.000 1.498 116 N CA 0.312 53.391 53.050 0.048 0.000 0.884 116 N CB 1.856 40.398 38.487 0.092 0.000 1.428 116 N HN 0.193 nan 8.380 nan 0.000 0.517 117 S N -0.540 115.173 115.700 0.022 0.000 2.588 117 S HA 0.806 5.276 4.470 0.000 0.000 0.269 117 S C -1.758 172.881 174.600 0.063 0.000 1.157 117 S CA -0.714 57.452 58.200 -0.057 0.000 0.824 117 S CB 1.774 64.908 63.200 -0.109 0.000 1.126 117 S HN 0.581 nan 8.310 nan 0.000 0.464 118 Y N -1.419 118.895 120.300 0.023 0.000 2.625 118 Y HA 0.835 5.385 4.550 0.000 0.000 0.338 118 Y C -0.248 175.682 175.900 0.051 0.000 1.123 118 Y CA -1.079 57.034 58.100 0.021 0.000 1.046 118 Y CB 0.970 39.381 38.460 -0.082 0.000 1.299 118 Y HN 0.783 nan 8.280 nan 0.000 0.464 119 S N 0.311 116.127 115.700 0.194 0.000 2.565 119 S HA 0.498 4.968 4.470 0.000 0.000 0.274 119 S C 0.019 174.615 174.600 -0.007 0.000 1.309 119 S CA -0.012 58.165 58.200 -0.039 0.000 1.043 119 S CB 0.635 63.839 63.200 0.008 0.000 0.939 119 S HN 1.287 nan 8.310 nan 0.000 0.504 120 V N 1.349 121.255 119.914 -0.014 0.000 2.991 120 V HA 0.731 4.851 4.120 0.000 0.000 0.355 120 V C 0.649 177.065 176.094 0.536 0.000 1.384 120 V CA 0.148 62.525 62.300 0.128 0.000 1.171 120 V CB -0.799 31.066 31.823 0.069 0.000 1.190 120 V HN 1.356 nan 8.190 nan 0.000 0.540 121 G N 0.895 109.968 108.800 0.455 0.000 2.566 121 G HA2 0.175 4.135 3.960 0.000 0.000 0.599 121 G HA3 0.175 4.135 3.960 0.000 0.000 0.599 121 G C -0.881 174.325 174.900 0.509 0.000 1.292 121 G CA -0.043 45.350 45.100 0.489 0.000 0.922 121 G HN 1.432 nan 8.290 nan 0.000 0.514 122 Q N -0.916 119.165 119.800 0.469 0.000 2.630 122 Q HA 0.726 5.066 4.340 0.000 0.000 0.295 122 Q C -0.941 175.287 176.000 0.379 0.000 0.944 122 Q CA -0.425 55.621 55.803 0.404 0.000 0.766 122 Q CB 2.284 31.128 28.738 0.177 0.000 1.471 122 Q HN 0.867 nan 8.270 nan 0.000 0.416 123 D N -0.312 120.251 120.400 0.271 0.000 2.808 123 D HA 0.297 4.937 4.640 0.000 0.000 0.249 123 D C 0.623 176.980 176.300 0.096 0.000 1.151 123 D CA -0.114 54.013 54.000 0.211 0.000 1.089 123 D CB 0.230 41.198 40.800 0.280 0.000 1.295 123 D HN 0.689 nan 8.370 nan 0.000 0.631 124 G N -1.138 107.706 108.800 0.074 0.000 2.650 124 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 124 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 124 G C 1.210 176.116 174.900 0.010 0.000 1.136 124 G CA 0.547 45.672 45.100 0.042 0.000 0.789 124 G HN 0.584 nan 8.290 nan 0.000 0.536 125 R N -0.656 119.834 120.500 -0.016 0.000 2.549 125 R HA 0.268 4.608 4.340 0.000 0.000 0.361 125 R C 0.093 176.320 176.300 -0.122 0.000 0.969 125 R CA -0.271 55.800 56.100 -0.050 0.000 1.158 125 R CB 0.047 30.329 30.300 -0.029 0.000 1.456 125 R HN 0.412 nan 8.270 nan 0.000 0.540 126 Q N 0.742 120.418 119.800 -0.206 0.000 2.647 126 Q HA 0.398 4.738 4.340 0.000 0.000 0.283 126 Q C -1.865 173.863 176.000 -0.453 0.000 0.943 126 Q CA -1.059 54.523 55.803 -0.367 0.000 0.813 126 Q CB 1.629 30.043 28.738 -0.541 0.000 1.477 126 Q HN 0.041 nan 8.270 nan 0.000 0.393 127 K N 0.817 120.975 120.400 -0.403 0.000 2.318 127 K HA 0.577 4.897 4.320 0.000 0.000 0.249 127 K C -1.186 175.242 176.600 -0.288 0.000 0.942 127 K CA -0.636 55.514 56.287 -0.228 0.000 0.808 127 K CB 1.899 34.391 32.500 -0.013 0.000 1.189 127 K HN 0.450 nan 8.250 nan 0.000 0.428 128 W N 1.455 122.727 121.300 -0.048 0.000 2.632 128 W HA 0.313 4.973 4.660 -0.000 0.000 0.328 128 W C -0.220 176.088 176.519 -0.351 0.000 1.044 128 W CA -0.440 56.839 57.345 -0.111 0.000 1.225 128 W CB 1.695 31.110 29.460 -0.077 0.000 1.396 128 W HN 0.634 nan 8.180 nan 0.000 0.499 129 H N 0.251 119.355 119.070 0.056 0.000 2.806 129 H HA 0.244 4.800 4.556 0.000 0.000 0.367 129 H C -0.863 174.301 175.328 -0.274 0.000 1.136 129 H CA -0.649 55.330 56.048 -0.116 0.000 1.178 129 H CB 2.349 32.047 29.762 -0.107 0.000 1.718 129 H HN 0.212 nan 8.280 nan 0.000 0.540 130 E N 2.066 121.991 120.200 -0.458 0.000 2.133 130 E HA 0.381 4.731 4.350 0.000 0.000 0.274 130 E C -0.796 175.440 176.600 -0.607 0.000 0.930 130 E CA -0.762 55.279 56.400 -0.599 0.000 0.770 130 E CB 2.158 31.381 29.700 -0.795 0.000 1.104 130 E HN 0.177 nan 8.360 nan 0.000 0.403 131 V N 4.811 124.537 119.914 -0.313 0.000 2.427 131 V HA 0.340 4.460 4.120 0.000 0.000 0.286 131 V C 0.145 176.142 176.094 -0.161 0.000 1.034 131 V CA -0.668 61.508 62.300 -0.207 0.000 0.893 131 V CB 1.148 32.896 31.823 -0.124 0.000 0.982 131 V HN 0.595 nan 8.190 nan 0.000 0.452 132 I N 5.816 126.328 120.570 -0.096 0.000 2.304 132 I HA 0.395 4.565 4.170 0.000 0.000 0.291 132 I C -0.635 175.443 176.117 -0.065 0.000 1.018 132 I CA -0.113 61.167 61.300 -0.034 0.000 1.260 132 I CB 1.035 39.077 38.000 0.070 0.000 1.390 132 I HN 0.380 nan 8.210 nan 0.000 0.475 133 L N 7.369 128.522 121.223 -0.118 0.000 2.342 133 L HA 0.590 4.930 4.340 0.000 0.000 0.271 133 L C -0.494 176.286 176.870 -0.150 0.000 1.008 133 L CA -0.513 54.233 54.840 -0.156 0.000 0.818 133 L CB 1.784 43.686 42.059 -0.261 0.000 1.296 133 L HN 0.336 nan 8.230 nan 0.000 0.427 134 I N 0.903 121.386 120.570 -0.144 0.000 2.545 134 I HA 0.264 4.434 4.170 0.000 0.000 0.292 134 I C -0.693 175.349 176.117 -0.125 0.000 1.040 134 I CA -0.544 60.666 61.300 -0.150 0.000 1.068 134 I CB 1.832 39.714 38.000 -0.197 0.000 1.251 134 I HN 0.538 nan 8.210 nan 0.000 0.424 135 D N 8.374 128.714 120.400 -0.100 0.000 2.365 135 D HA 0.237 4.877 4.640 0.000 0.000 0.237 135 D C -1.540 174.732 176.300 -0.046 0.000 1.190 135 D CA -1.933 52.041 54.000 -0.044 0.000 0.867 135 D CB 1.533 42.337 40.800 0.008 0.000 1.050 135 D HN 0.237 nan 8.370 nan 0.000 0.491 136 P HA -0.038 nan 4.420 nan 0.000 0.233 136 P C 0.423 177.705 177.300 -0.030 0.000 1.167 136 P CA 0.416 63.476 63.100 -0.067 0.000 0.770 136 P CB 0.610 32.270 31.700 -0.067 0.000 0.837 137 N N -1.442 117.256 118.700 -0.004 0.000 2.356 137 N HA -0.037 4.703 4.740 0.000 0.000 0.178 137 N C 0.707 176.218 175.510 0.002 0.000 1.075 137 N CA 0.216 53.263 53.050 -0.004 0.000 0.889 137 N CB -0.387 38.094 38.487 -0.009 0.000 0.999 137 N HN 0.279 nan 8.380 nan 0.000 0.464 138 H N 3.739 122.782 119.070 -0.046 0.000 2.848 138 H HA 0.083 4.639 4.556 0.000 0.000 0.317 138 H C -1.396 173.904 175.328 -0.046 0.000 1.046 138 H CA -1.303 54.719 56.048 -0.043 0.000 1.470 138 H CB 1.494 31.227 29.762 -0.049 0.000 1.483 138 H HN 0.010 nan 8.280 nan 0.000 0.548 139 P HA -0.124 nan 4.420 nan 0.000 0.226 139 P C 0.952 178.336 177.300 0.140 0.000 1.146 139 P CA 1.106 64.258 63.100 0.086 0.000 0.773 139 P CB 0.143 31.848 31.700 0.009 0.000 0.772 140 A N -0.526 122.468 122.820 0.291 0.000 1.968 140 A HA -0.091 4.229 4.320 0.000 0.000 0.217 140 A C 2.101 179.670 177.584 -0.024 0.000 1.169 140 A CA 1.140 53.211 52.037 0.057 0.000 0.638 140 A CB -1.118 17.789 19.000 -0.155 0.000 0.812 140 A HN 0.127 nan 8.150 nan 0.000 0.446 141 I N -0.633 119.927 120.570 -0.017 0.000 2.867 141 I HA -0.096 4.074 4.170 0.000 0.000 0.265 141 I C 2.397 178.482 176.117 -0.054 0.000 1.162 141 I CA 0.862 62.121 61.300 -0.068 0.000 1.471 141 I CB -0.168 37.772 38.000 -0.101 0.000 1.123 141 I HN 0.326 nan 8.210 nan 0.000 0.440 142 Q N 0.136 119.926 119.800 -0.017 0.000 2.291 142 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 142 Q C 1.285 177.278 176.000 -0.011 0.000 0.970 142 Q CA 1.032 56.824 55.803 -0.018 0.000 0.876 142 Q CB -0.144 28.590 28.738 -0.006 0.000 0.935 142 Q HN 0.574 nan 8.270 nan 0.000 0.455 143 N N 0.508 119.205 118.700 -0.005 0.000 2.236 143 N HA -0.025 4.715 4.740 0.000 0.000 0.196 143 N C -0.313 175.193 175.510 -0.007 0.000 1.114 143 N CA 0.043 53.092 53.050 -0.002 0.000 0.859 143 N CB 0.522 39.012 38.487 0.004 0.000 0.982 143 N HN 0.155 nan 8.380 nan 0.000 0.493 144 D N 1.892 122.279 120.400 -0.021 0.000 2.336 144 D HA 0.019 4.659 4.640 0.000 0.000 0.249 144 D C 0.471 176.770 176.300 -0.002 0.000 1.213 144 D CA -0.061 53.925 54.000 -0.024 0.000 0.870 144 D CB 0.925 41.693 40.800 -0.054 0.000 1.076 144 D HN 0.096 nan 8.370 nan 0.000 0.483 145 D N 2.748 123.157 120.400 0.015 0.000 2.182 145 D HA -0.170 4.470 4.640 0.000 0.000 0.201 145 D C 0.605 176.952 176.300 0.079 0.000 0.986 145 D CA 1.001 55.026 54.000 0.041 0.000 0.847 145 D CB 0.453 41.272 40.800 0.032 0.000 0.942 145 D HN 0.527 nan 8.370 nan 0.000 0.467 146 D N -0.172 120.270 120.400 0.071 0.000 2.333 146 D HA 0.057 4.697 4.640 0.000 0.000 0.208 146 D C 1.930 178.351 176.300 0.202 0.000 0.984 146 D CA 0.286 54.361 54.000 0.124 0.000 0.873 146 D CB 0.441 41.284 40.800 0.072 0.000 0.935 146 D HN 0.266 nan 8.370 nan 0.000 0.521 147 L N 0.134 121.384 121.223 0.046 0.000 2.878 147 L HA 0.058 4.398 4.340 0.000 0.000 0.253 147 L C 1.883 178.513 176.870 -0.400 0.000 1.135 147 L CA 0.115 54.842 54.840 -0.188 0.000 0.943 147 L CB 0.306 42.246 42.059 -0.198 0.000 1.307 147 L HN -0.121 nan 8.230 nan 0.000 0.545 148 S N 0.462 116.077 115.700 -0.142 0.000 2.537 148 S HA -0.169 4.301 4.470 0.000 0.000 0.240 148 S C 1.689 176.244 174.600 -0.076 0.000 0.981 148 S CA 0.476 58.609 58.200 -0.111 0.000 0.948 148 S CB -0.604 62.587 63.200 -0.015 0.000 0.759 148 S HN 0.668 nan 8.310 nan 0.000 0.531 149 W N 0.739 122.036 121.300 -0.006 0.000 2.425 149 W HA 0.152 4.812 4.660 0.000 0.000 0.277 149 W C 1.597 178.115 176.519 -0.001 0.000 1.231 149 W CA -0.045 57.298 57.345 -0.003 0.000 1.248 149 W CB -0.863 28.593 29.460 -0.005 0.000 1.117 149 W HN 0.342 nan 8.180 nan 0.000 0.568 150 I N 1.222 121.396 120.570 -0.659 0.000 3.001 150 I HA -0.197 3.973 4.170 0.000 0.000 0.268 150 I C 1.682 177.658 176.117 -0.236 0.000 1.267 150 I CA 0.918 61.855 61.300 -0.604 0.000 1.472 150 I CB -0.061 37.325 38.000 -1.023 0.000 1.089 150 I HN -0.088 nan 8.210 nan 0.000 0.468 151 C N 1.211 120.412 119.300 -0.165 0.000 2.500 151 C HA 0.278 4.738 4.460 0.000 0.000 0.273 151 C C 1.593 176.572 174.990 -0.019 0.000 1.428 151 C CA -0.207 58.763 59.018 -0.079 0.000 1.766 151 C CB -1.766 25.934 27.740 -0.065 0.000 1.817 151 C HN 0.505 nan 8.230 nan 0.000 0.543 152 A N 1.375 124.205 122.820 0.017 0.000 2.445 152 A HA 0.179 4.499 4.320 0.000 0.000 0.242 152 A C 1.028 178.635 177.584 0.039 0.000 1.075 152 A CA 0.109 52.172 52.037 0.043 0.000 0.777 152 A CB 0.238 19.286 19.000 0.081 0.000 1.013 152 A HN 0.418 nan 8.150 nan 0.000 0.493 153 D N 0.998 121.419 120.400 0.034 0.000 2.182 153 D HA -0.171 4.469 4.640 0.000 0.000 0.201 153 D C 1.217 177.542 176.300 0.042 0.000 0.986 153 D CA 1.964 55.983 54.000 0.032 0.000 0.847 153 D CB -0.156 40.659 40.800 0.026 0.000 0.942 153 D HN 0.808 nan 8.370 nan 0.000 0.467 154 D N -0.206 120.225 120.400 0.051 0.000 2.378 154 D HA -0.112 4.528 4.640 0.000 0.000 0.227 154 D C 1.283 177.628 176.300 0.076 0.000 1.012 154 D CA 0.472 54.507 54.000 0.058 0.000 0.905 154 D CB -0.260 40.572 40.800 0.054 0.000 0.895 154 D HN 0.073 nan 8.370 nan 0.000 0.532 155 Q N 0.003 119.854 119.800 0.084 0.000 2.280 155 Q HA 0.306 4.646 4.340 0.000 0.000 0.201 155 Q C 0.156 176.201 176.000 0.074 0.000 0.890 155 Q CA -0.029 55.834 55.803 0.101 0.000 0.947 155 Q CB 0.710 29.523 28.738 0.125 0.000 1.081 155 Q HN 0.400 nan 8.270 nan 0.000 0.502 156 A N 1.699 124.559 122.820 0.067 0.000 2.492 156 A HA 0.148 4.468 4.320 0.000 0.000 0.254 156 A C 0.035 177.686 177.584 0.111 0.000 1.091 156 A CA -0.068 52.012 52.037 0.072 0.000 0.768 156 A CB 0.119 19.153 19.000 0.058 0.000 1.028 156 A HN 0.341 nan 8.150 nan 0.000 0.498 157 D N 0.539 121.030 120.400 0.152 0.000 2.870 157 D HA -0.212 4.428 4.640 0.000 0.000 0.228 157 D C 1.375 177.798 176.300 0.205 0.000 1.147 157 D CA 1.357 55.531 54.000 0.290 0.000 0.757 157 D CB -0.859 40.165 40.800 0.372 0.000 1.091 157 D HN 0.945 nan 8.370 nan 0.000 0.429 158 R N -0.549 120.007 120.500 0.094 0.000 2.170 158 R HA -0.152 4.188 4.340 0.000 0.000 0.242 158 R C 1.928 178.221 176.300 -0.012 0.000 1.145 158 R CA 1.567 57.702 56.100 0.058 0.000 0.984 158 R CB -0.586 29.759 30.300 0.075 0.000 0.869 158 R HN 0.311 nan 8.270 nan 0.000 0.455 159 V N 0.889 120.714 119.914 -0.147 0.000 2.453 159 V HA -0.129 3.991 4.120 0.000 0.000 0.247 159 V C 1.632 177.553 176.094 -0.289 0.000 1.048 159 V CA 1.372 63.495 62.300 -0.296 0.000 1.049 159 V CB -0.391 31.131 31.823 -0.502 0.000 0.672 159 V HN 0.339 nan 8.190 nan 0.000 0.457 160 F N 0.271 120.228 119.950 0.012 0.000 2.604 160 F HA 0.074 4.601 4.527 0.000 0.000 0.298 160 F C 2.314 178.119 175.800 0.008 0.000 1.131 160 F CA 0.797 58.801 58.000 0.007 0.000 1.457 160 F CB -0.132 38.873 39.000 0.007 0.000 1.095 160 F HN 0.065 nan 8.300 nan 0.000 0.574 161 R N -0.234 120.352 120.500 0.143 0.000 2.397 161 R HA 0.258 4.598 4.340 0.000 0.000 0.241 161 R C 1.341 177.669 176.300 0.048 0.000 0.914 161 R CA 0.500 56.657 56.100 0.094 0.000 1.071 161 R CB 0.452 30.807 30.300 0.091 0.000 1.116 161 R HN 0.250 nan 8.270 nan 0.000 0.524 162 G N 1.438 110.251 108.800 0.022 0.000 2.153 162 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 162 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 162 G C 0.592 175.493 174.900 0.001 0.000 0.994 162 G CA 0.008 45.108 45.100 0.001 0.000 0.698 162 G HN 0.291 nan 8.290 nan 0.000 0.521 163 L N 0.286 121.515 121.223 0.011 0.000 2.599 163 L HA 0.139 4.479 4.340 0.000 0.000 0.230 163 L C 1.872 178.754 176.870 0.021 0.000 1.141 163 L CA 0.740 55.592 54.840 0.021 0.000 0.877 163 L CB -0.357 41.730 42.059 0.046 0.000 1.009 163 L HN 0.353 nan 8.230 nan 0.000 0.447 164 T N -0.612 113.943 114.554 0.002 0.000 2.754 164 T HA 0.260 4.610 4.350 0.000 0.000 0.286 164 T C 1.400 176.100 174.700 -0.000 0.000 0.997 164 T CA 0.318 62.422 62.100 0.005 0.000 0.982 164 T CB 1.719 70.569 68.868 -0.031 0.000 1.027 164 T HN 0.290 nan 8.240 nan 0.000 0.529 165 G N 0.334 109.138 108.800 0.007 0.000 2.408 165 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 165 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 165 G C 1.641 176.538 174.900 -0.004 0.000 1.150 165 G CA 0.804 45.905 45.100 0.002 0.000 0.776 165 G HN 0.811 nan 8.290 nan 0.000 0.542 166 A N 0.607 123.419 122.820 -0.013 0.000 2.067 166 A HA 0.313 4.633 4.320 0.000 0.000 0.217 166 A C 2.548 180.117 177.584 -0.027 0.000 1.156 166 A CA 1.672 53.696 52.037 -0.021 0.000 0.683 166 A CB -0.583 18.391 19.000 -0.043 0.000 0.808 166 A HN 0.427 nan 8.150 nan 0.000 0.455 167 G N -0.162 108.621 108.800 -0.029 0.000 2.404 167 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 167 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 167 G C 1.729 176.621 174.900 -0.014 0.000 1.189 167 G CA 0.706 45.790 45.100 -0.025 0.000 0.789 167 G HN 0.524 nan 8.290 nan 0.000 0.533 168 R N -0.148 120.345 120.500 -0.012 0.000 2.152 168 R HA 0.070 4.410 4.340 0.000 0.000 0.232 168 R C 2.741 179.036 176.300 -0.008 0.000 1.117 168 R CA 0.807 56.901 56.100 -0.010 0.000 0.981 168 R CB -0.160 30.132 30.300 -0.013 0.000 0.870 168 R HN 0.246 nan 8.270 nan 0.000 0.451 169 R N -0.082 120.414 120.500 -0.007 0.000 2.090 169 R HA -0.052 4.288 4.340 0.000 0.000 0.228 169 R C 1.799 178.098 176.300 -0.002 0.000 1.110 169 R CA 1.313 57.411 56.100 -0.003 0.000 0.973 169 R CB -0.188 30.112 30.300 0.001 0.000 0.869 169 R HN 0.141 nan 8.270 nan 0.000 0.440 170 N N 0.713 119.410 118.700 -0.006 0.000 2.494 170 N HA -0.064 4.676 4.740 0.000 0.000 0.182 170 N C 1.103 176.611 175.510 -0.003 0.000 1.076 170 N CA 0.645 53.692 53.050 -0.005 0.000 0.908 170 N CB 0.270 38.749 38.487 -0.012 0.000 0.967 170 N HN 0.029 nan 8.380 nan 0.000 0.449 171 R N -0.742 119.756 120.500 -0.004 0.000 2.317 171 R HA 0.182 4.522 4.340 0.000 0.000 0.208 171 R C 0.551 176.851 176.300 -0.001 0.000 0.914 171 R CA 0.557 56.656 56.100 -0.002 0.000 1.060 171 R CB 0.171 30.470 30.300 -0.002 0.000 1.015 171 R HN 0.249 nan 8.270 nan 0.000 0.498 172 G N 1.446 110.245 108.800 -0.001 0.000 2.198 172 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 172 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 172 G C 0.400 175.299 174.900 -0.002 0.000 1.042 172 G CA -0.082 45.017 45.100 -0.001 0.000 0.791 172 G HN 0.317 nan 8.290 nan 0.000 0.502 173 L N 0.119 121.340 121.223 -0.004 0.000 2.607 173 L HA 0.146 4.486 4.340 0.000 0.000 0.228 173 L C 2.490 179.356 176.870 -0.008 0.000 1.123 173 L CA 0.646 55.482 54.840 -0.006 0.000 0.890 173 L CB 0.087 42.141 42.059 -0.009 0.000 1.103 173 L HN 0.279 nan 8.230 nan 0.000 0.468 174 S N 0.200 115.897 115.700 -0.005 0.000 2.356 174 S HA -0.063 4.407 4.470 0.000 0.000 0.223 174 S C 1.281 175.877 174.600 -0.006 0.000 1.032 174 S CA 1.025 59.222 58.200 -0.006 0.000 1.005 174 S CB -0.298 62.901 63.200 -0.002 0.000 0.867 174 S HN 0.521 nan 8.310 nan 0.000 0.449 175 G N 0.608 109.405 108.800 -0.004 0.000 2.390 175 G HA2 0.326 4.286 3.960 0.000 0.000 0.270 175 G HA3 0.326 4.286 3.960 0.000 0.000 0.270 175 G C 0.262 175.158 174.900 -0.006 0.000 1.211 175 G CA -0.501 44.596 45.100 -0.004 0.000 0.842 175 G HN 0.283 nan 8.290 nan 0.000 0.519 176 K N 1.592 121.988 120.400 -0.007 0.000 2.356 176 K HA 0.119 4.439 4.320 0.000 0.000 0.195 176 K C 1.662 178.258 176.600 -0.006 0.000 1.037 176 K CA 0.526 56.809 56.287 -0.008 0.000 1.014 176 K CB 0.774 33.268 32.500 -0.010 0.000 0.815 176 K HN 0.530 nan 8.250 nan 0.000 0.507 177 G N 1.149 109.946 108.800 -0.005 0.000 3.410 177 G HA2 0.080 4.040 3.960 0.000 0.000 0.189 177 G HA3 0.080 4.040 3.960 0.000 0.000 0.189 177 G C -0.845 174.053 174.900 -0.003 0.000 1.404 177 G CA -0.448 44.649 45.100 -0.004 0.000 0.898 177 G HN -0.060 nan 8.290 nan 0.000 0.650 178 K N 0.786 121.185 120.400 -0.002 0.000 2.511 178 K HA 0.283 4.603 4.320 0.000 0.000 0.280 178 K C 1.100 177.699 176.600 -0.001 0.000 1.008 178 K CA 1.261 57.547 56.287 -0.001 0.000 1.050 178 K CB 0.059 32.558 32.500 -0.001 0.000 0.889 178 K HN 1.117 nan 8.250 nan 0.000 0.484 179 G N 1.937 110.736 108.800 -0.001 0.000 2.234 179 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 179 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 179 G C 0.274 175.174 174.900 -0.000 0.000 0.997 179 G CA 0.422 45.522 45.100 -0.000 0.000 0.623 179 G HN 0.766 nan 8.290 nan 0.000 0.514 180 S N 0.057 115.757 115.700 -0.001 0.000 2.506 180 S HA 0.546 5.016 4.470 0.000 0.000 0.245 180 S C 1.001 175.600 174.600 -0.002 0.000 1.088 180 S CA 0.654 58.853 58.200 -0.002 0.000 1.099 180 S CB 0.851 64.049 63.200 -0.003 0.000 0.805 180 S HN 0.367 nan 8.310 nan 0.000 0.461 181 E N 2.071 122.271 120.200 -0.001 0.000 2.076 181 E HA 0.072 4.422 4.350 0.000 0.000 0.190 181 E C 1.518 178.118 176.600 -0.001 0.000 0.979 181 E CA 0.778 57.178 56.400 -0.001 0.000 0.807 181 E CB 0.052 29.751 29.700 -0.001 0.000 0.761 181 E HN 0.342 nan 8.360 nan 0.000 0.454 182 K N 0.229 120.628 120.400 -0.000 0.000 2.404 182 K HA 0.114 4.434 4.320 0.000 0.000 0.194 182 K C 1.436 178.036 176.600 0.000 0.000 1.023 182 K CA 0.915 57.202 56.287 0.000 0.000 1.094 182 K CB 0.642 33.142 32.500 0.000 0.000 0.841 182 K HN 0.281 nan 8.250 nan 0.000 0.523 183 T N -2.667 111.887 114.554 -0.000 0.000 3.038 183 T HA 0.121 4.471 4.350 0.000 0.000 0.244 183 T C 1.023 175.722 174.700 -0.001 0.000 1.016 183 T CA -0.255 61.845 62.100 -0.000 0.000 1.098 183 T CB 0.413 69.281 68.868 -0.001 0.000 0.954 183 T HN -0.007 nan 8.240 nan 0.000 0.469 184 R N 2.388 122.887 120.500 -0.002 0.000 2.368 184 R HA 0.398 4.738 4.340 0.000 0.000 0.302 184 R C -1.731 174.568 176.300 -0.002 0.000 1.002 184 R CA -2.007 54.091 56.100 -0.003 0.000 0.929 184 R CB 1.253 31.550 30.300 -0.005 0.000 1.073 184 R HN 0.080 nan 8.270 nan 0.000 0.464 185 P HA -0.003 nan 4.420 nan 0.000 0.236 185 P C -0.575 176.725 177.300 -0.000 0.000 1.177 185 P CA 0.561 63.660 63.100 -0.002 0.000 0.773 185 P CB 0.458 32.157 31.700 -0.002 0.000 0.878 186 S N -2.147 113.554 115.700 0.001 0.000 2.587 186 S HA 0.319 4.789 4.470 0.000 0.000 0.269 186 S C 0.461 175.063 174.600 0.003 0.000 1.154 186 S CA -0.836 57.366 58.200 0.003 0.000 0.824 186 S CB 0.512 63.715 63.200 0.006 0.000 1.118 186 S HN -0.140 nan 8.310 nan 0.000 0.462 187 L N 0.884 122.109 121.223 0.005 0.000 2.072 187 L HA 0.182 4.522 4.340 0.000 0.000 0.205 187 L C 2.945 179.818 176.870 0.005 0.000 1.079 187 L CA 1.008 55.851 54.840 0.004 0.000 0.752 187 L CB -0.387 41.675 42.059 0.005 0.000 0.906 187 L HN 0.809 nan 8.230 nan 0.000 0.436 188 R N 0.209 120.713 120.500 0.006 0.000 2.096 188 R HA -0.157 4.183 4.340 0.000 0.000 0.235 188 R C 2.527 178.830 176.300 0.005 0.000 1.127 188 R CA 1.661 57.765 56.100 0.006 0.000 0.968 188 R CB -0.090 30.215 30.300 0.009 0.000 0.861 188 R HN 0.437 nan 8.270 nan 0.000 0.440 189 S N -0.074 115.629 115.700 0.005 0.000 2.453 189 S HA -0.011 4.459 4.470 0.000 0.000 0.231 189 S C 0.999 175.601 174.600 0.003 0.000 1.005 189 S CA 0.663 58.865 58.200 0.004 0.000 0.949 189 S CB 0.007 63.209 63.200 0.003 0.000 0.774 189 S HN 0.293 nan 8.310 nan 0.000 0.510 190 N N 1.374 120.076 118.700 0.002 0.000 2.320 190 N HA 0.250 4.990 4.740 0.000 0.000 0.237 190 N C 0.975 176.486 175.510 0.002 0.000 1.129 190 N CA 0.575 53.626 53.050 0.002 0.000 0.854 190 N CB 0.390 38.877 38.487 0.001 0.000 1.083 190 N HN 0.631 nan 8.380 nan 0.000 0.504 191 G N 0.763 109.565 108.800 0.002 0.000 2.187 191 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 191 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 191 G C 0.802 175.703 174.900 0.002 0.000 1.000 191 G CA 0.629 45.731 45.100 0.002 0.000 0.718 191 G HN 0.717 nan 8.290 nan 0.000 0.519 192 G N -0.954 107.848 108.800 0.003 0.000 2.295 192 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 192 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 192 G C 0.597 175.498 174.900 0.002 0.000 1.055 192 G CA 1.196 46.297 45.100 0.003 0.000 0.922 192 G HN 0.989 nan 8.290 nan 0.000 0.503 193 K N -0.284 120.117 120.400 0.002 0.000 2.374 193 K HA 0.291 4.611 4.320 0.000 0.000 0.202 193 K C 1.843 178.444 176.600 0.001 0.000 1.040 193 K CA 0.111 56.399 56.287 0.001 0.000 1.085 193 K CB 0.792 33.292 32.500 0.001 0.000 0.873 193 K HN 0.451 nan 8.250 nan 0.000 0.539 194 G N 0.000 108.801 108.800 0.001 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 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925