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 1b6t_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRAIYPGTFD PITNGHIDIV TRATQMFDHV ILAIAASPSK KPMFTLEERV DATA SEQUENCE ALAQQATAHL GNVEVVGFSD LMANFARNQH ATVLIRGLRA VADFEYEMQL DATA SEQUENCE AHMNRHLMPE LESVFLMPSK EWSFISSSLV KEVARHQGDV THFLPENVHQ DATA SEQUENCE ALMAKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.655 176.600 0.091 0.000 0.988 3 K CA 0.000 56.341 56.287 0.090 0.000 0.838 3 K CB 0.000 32.605 32.500 0.175 0.000 1.064 4 R N 2.167 122.685 120.500 0.029 0.000 2.338 4 R HA 0.827 5.165 4.340 -0.003 0.000 0.317 4 R C -0.733 175.505 176.300 -0.102 0.000 0.968 4 R CA -0.897 55.220 56.100 0.029 0.000 0.849 4 R CB 1.949 32.285 30.300 0.059 0.000 1.128 4 R HN 0.536 nan 8.270 nan 0.000 0.448 5 A N 3.578 126.311 122.820 -0.144 0.000 2.337 5 A HA 0.659 4.977 4.320 -0.003 0.000 0.331 5 A C -0.857 176.659 177.584 -0.113 0.000 1.137 5 A CA -0.780 51.101 52.037 -0.260 0.000 0.807 5 A CB 1.055 19.771 19.000 -0.475 0.000 1.250 5 A HN 0.785 nan 8.150 nan 0.000 0.468 6 I N 0.761 121.285 120.570 -0.077 0.000 2.509 6 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 6 I C -1.809 174.397 176.117 0.148 0.000 1.020 6 I CA -0.758 60.557 61.300 0.025 0.000 1.088 6 I CB 1.651 39.649 38.000 -0.003 0.000 1.267 6 I HN 0.687 nan 8.210 nan 0.000 0.430 7 Y N 10.139 130.478 120.300 0.066 0.000 2.805 7 Y HA 0.595 5.143 4.550 -0.003 0.000 0.339 7 Y C -2.757 173.319 175.900 0.293 0.000 1.012 7 Y CA -3.316 54.879 58.100 0.158 0.000 1.262 7 Y CB 0.574 39.131 38.460 0.161 0.000 1.100 7 Y HN 0.325 nan 8.280 nan 0.000 0.559 8 P HA 0.663 nan 4.420 nan 0.000 0.282 8 P C -0.302 176.942 177.300 -0.093 0.000 1.259 8 P CA 0.008 63.217 63.100 0.183 0.000 0.826 8 P CB 2.741 34.569 31.700 0.213 0.000 1.064 9 G N -0.273 108.421 108.800 -0.176 0.000 2.322 9 G HA2 0.261 4.219 3.960 -0.003 0.000 0.295 9 G HA3 0.261 4.219 3.960 -0.003 0.000 0.295 9 G C 0.103 174.661 174.900 -0.571 0.000 1.369 9 G CA -0.280 44.363 45.100 -0.762 0.000 0.821 9 G HN 0.287 nan 8.290 nan 0.000 0.536 10 T N 0.091 114.302 114.554 -0.571 0.000 3.044 10 T HA 0.183 4.531 4.350 -0.003 0.000 0.255 10 T C 0.871 175.470 174.700 -0.169 0.000 1.073 10 T CA 0.717 62.653 62.100 -0.273 0.000 1.125 10 T CB -0.407 68.351 68.868 -0.184 0.000 0.908 10 T HN 0.739 nan 8.240 nan 0.000 0.480 11 F N 2.065 121.861 119.950 -0.257 0.000 2.738 11 F HA -0.184 4.341 4.527 -0.003 0.000 0.232 11 F C 0.141 175.835 175.800 -0.176 0.000 1.025 11 F CA -0.094 57.694 58.000 -0.353 0.000 0.895 11 F CB -1.501 37.248 39.000 -0.418 0.000 0.839 11 F HN 0.137 nan 8.300 nan 0.000 0.850 12 D N 1.928 122.351 120.400 0.039 0.000 2.483 12 D HA 0.308 4.946 4.640 -0.003 0.000 0.281 12 D C -2.335 174.051 176.300 0.144 0.000 1.174 12 D CA -1.838 52.219 54.000 0.095 0.000 0.938 12 D CB 1.012 41.874 40.800 0.103 0.000 1.002 12 D HN 0.057 nan 8.370 nan 0.000 0.501 13 P HA 0.346 nan 4.420 nan 0.000 0.286 13 P C 0.024 177.355 177.300 0.052 0.000 1.292 13 P CA -0.902 62.127 63.100 -0.118 0.000 0.842 13 P CB 1.603 33.077 31.700 -0.377 0.000 1.207 14 I N 0.816 121.393 120.570 0.013 0.000 2.648 14 I HA 0.111 4.279 4.170 -0.003 0.000 0.284 14 I C 0.412 176.667 176.117 0.230 0.000 1.153 14 I CA 0.574 61.974 61.300 0.167 0.000 1.426 14 I CB 0.635 38.605 38.000 -0.050 0.000 1.381 14 I HN 0.482 nan 8.210 nan 0.000 0.571 15 T N 1.906 116.726 114.554 0.444 0.000 2.927 15 T HA 0.322 4.670 4.350 -0.003 0.000 0.286 15 T C 0.749 175.376 174.700 -0.122 0.000 1.040 15 T CA -0.695 61.440 62.100 0.059 0.000 1.010 15 T CB 1.187 70.018 68.868 -0.063 0.000 1.177 15 T HN 0.688 nan 8.240 nan 0.000 0.546 16 N N -0.266 118.194 118.700 -0.401 0.000 2.364 16 N HA -0.022 4.716 4.740 -0.003 0.000 0.183 16 N C 2.011 177.031 175.510 -0.816 0.000 1.022 16 N CA 0.715 53.297 53.050 -0.781 0.000 0.883 16 N CB -0.248 37.260 38.487 -1.631 0.000 0.965 16 N HN 0.811 nan 8.380 nan 0.000 0.438 17 G N 0.329 108.800 108.800 -0.548 0.000 2.402 17 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.216 17 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.216 17 G C 0.972 175.827 174.900 -0.074 0.000 1.162 17 G CA 0.739 45.694 45.100 -0.243 0.000 0.777 17 G HN 0.424 nan 8.290 nan 0.000 0.539 18 H N -0.004 119.125 119.070 0.099 0.000 2.353 18 H HA 0.018 4.572 4.556 -0.003 0.000 0.300 18 H C 2.579 178.034 175.328 0.212 0.000 1.090 18 H CA 0.887 57.121 56.048 0.310 0.000 1.327 18 H CB 0.117 30.115 29.762 0.394 0.000 1.383 18 H HN 0.182 nan 8.280 nan 0.000 0.508 19 I N 0.994 121.658 120.570 0.157 0.000 2.286 19 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 19 I C 2.318 178.472 176.117 0.062 0.000 1.115 19 I CA 1.250 62.596 61.300 0.076 0.000 1.392 19 I CB -0.864 37.133 38.000 -0.006 0.000 1.065 19 I HN 0.458 nan 8.210 nan 0.000 0.418 20 D N 1.386 121.805 120.400 0.032 0.000 2.097 20 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 20 D C 2.192 178.536 176.300 0.074 0.000 0.989 20 D CA 1.326 55.386 54.000 0.101 0.000 0.827 20 D CB 0.165 41.093 40.800 0.213 0.000 0.966 20 D HN 0.124 nan 8.370 nan 0.000 0.456 21 I N 1.073 121.679 120.570 0.060 0.000 2.179 21 I HA -0.178 3.990 4.170 -0.003 0.000 0.242 21 I C 2.803 178.814 176.117 -0.176 0.000 1.088 21 I CA 0.542 61.807 61.300 -0.059 0.000 1.357 21 I CB -1.343 36.594 38.000 -0.106 0.000 1.051 21 I HN 0.015 nan 8.210 nan 0.000 0.409 22 V N 0.818 120.653 119.914 -0.131 0.000 2.490 22 V HA -0.269 3.849 4.120 -0.003 0.000 0.250 22 V C 2.504 178.571 176.094 -0.044 0.000 1.061 22 V CA 2.367 64.608 62.300 -0.099 0.000 1.064 22 V CB -0.453 31.429 31.823 0.098 0.000 0.670 22 V HN 0.450 nan 8.190 nan 0.000 0.461 23 T N -0.097 114.450 114.554 -0.012 0.000 2.777 23 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 23 T C 1.942 176.638 174.700 -0.008 0.000 1.040 23 T CA 1.688 63.785 62.100 -0.005 0.000 1.141 23 T CB -0.238 68.650 68.868 0.034 0.000 0.868 23 T HN 0.492 nan 8.240 nan 0.000 0.444 24 R N 1.042 121.539 120.500 -0.006 0.000 2.120 24 R HA 0.055 4.393 4.340 -0.003 0.000 0.234 24 R C 2.779 179.066 176.300 -0.021 0.000 1.123 24 R CA 1.159 57.252 56.100 -0.012 0.000 0.975 24 R CB -0.427 29.872 30.300 -0.002 0.000 0.866 24 R HN 0.347 nan 8.270 nan 0.000 0.446 25 A N 0.943 123.758 122.820 -0.008 0.000 1.902 25 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 25 A C 2.260 179.901 177.584 0.095 0.000 1.181 25 A CA 2.014 54.102 52.037 0.085 0.000 0.623 25 A CB -0.948 18.080 19.000 0.047 0.000 0.818 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 T N -2.197 112.372 114.554 0.025 0.000 2.962 26 T HA -0.151 4.197 4.350 -0.003 0.000 0.270 26 T C 1.698 176.385 174.700 -0.022 0.000 1.088 26 T CA 1.442 63.549 62.100 0.013 0.000 1.127 26 T CB -0.399 68.457 68.868 -0.019 0.000 0.883 26 T HN 0.637 nan 8.240 nan 0.000 0.493 27 Q N 0.890 120.658 119.800 -0.053 0.000 2.230 27 Q HA 0.100 4.438 4.340 -0.003 0.000 0.202 27 Q C 2.301 178.208 176.000 -0.156 0.000 0.963 27 Q CA 1.433 57.188 55.803 -0.080 0.000 0.866 27 Q CB -0.310 28.386 28.738 -0.070 0.000 0.931 27 Q HN 0.814 nan 8.270 nan 0.000 0.452 28 M N -2.596 116.831 119.600 -0.289 0.000 2.331 28 M HA 0.329 4.807 4.480 -0.003 0.000 0.266 28 M C -0.446 175.393 176.300 -0.768 0.000 1.055 28 M CA 0.224 55.189 55.300 -0.557 0.000 1.048 28 M CB 0.782 32.919 32.600 -0.772 0.000 1.460 28 M HN -0.186 nan 8.290 nan 0.000 0.519 29 F N 1.171 121.112 119.950 -0.015 0.000 2.551 29 F HA 0.416 4.942 4.527 -0.003 0.000 0.316 29 F C 0.692 176.496 175.800 0.007 0.000 1.089 29 F CA -1.092 56.904 58.000 -0.006 0.000 0.915 29 F CB 1.274 40.267 39.000 -0.013 0.000 1.186 29 F HN -0.105 nan 8.300 nan 0.000 0.456 30 D N -0.271 120.259 120.400 0.217 0.000 2.092 30 D HA -0.186 4.452 4.640 -0.003 0.000 0.193 30 D C 0.246 176.662 176.300 0.194 0.000 0.994 30 D CA 2.013 56.105 54.000 0.153 0.000 0.828 30 D CB -0.066 40.810 40.800 0.127 0.000 0.963 30 D HN 0.440 nan 8.370 nan 0.000 0.450 31 H N -1.056 118.062 119.070 0.080 0.000 2.679 31 H HA 0.474 5.028 4.556 -0.003 0.000 0.360 31 H C -1.497 173.859 175.328 0.047 0.000 1.105 31 H CA -0.664 55.411 56.048 0.045 0.000 1.196 31 H CB 1.570 31.342 29.762 0.016 0.000 1.636 31 H HN -0.334 nan 8.280 nan 0.000 0.531 32 V N 6.773 126.424 119.914 -0.438 0.000 2.531 32 V HA 0.317 4.435 4.120 -0.003 0.000 0.301 32 V C -0.093 175.791 176.094 -0.351 0.000 1.034 32 V CA -0.659 61.486 62.300 -0.258 0.000 0.865 32 V CB 1.500 33.270 31.823 -0.088 0.000 0.995 32 V HN 0.678 nan 8.190 nan 0.000 0.424 33 I N 5.461 125.936 120.570 -0.159 0.000 2.307 33 I HA 0.365 4.533 4.170 -0.003 0.000 0.289 33 I C -0.188 175.953 176.117 0.040 0.000 1.021 33 I CA -0.331 60.932 61.300 -0.062 0.000 1.224 33 I CB 1.418 39.423 38.000 0.009 0.000 1.376 33 I HN 0.465 nan 8.210 nan 0.000 0.470 34 L N 7.341 128.569 121.223 0.009 0.000 2.295 34 L HA 0.548 4.886 4.340 -0.003 0.000 0.288 34 L C 0.265 177.144 176.870 0.014 0.000 1.079 34 L CA -0.157 54.673 54.840 -0.017 0.000 0.830 34 L CB 0.466 42.414 42.059 -0.184 0.000 1.200 34 L HN 0.721 nan 8.230 nan 0.000 0.438 35 A N 7.237 130.151 122.820 0.156 0.000 2.249 35 A HA 0.582 4.900 4.320 -0.003 0.000 0.314 35 A C -0.400 177.443 177.584 0.432 0.000 1.290 35 A CA -0.533 51.680 52.037 0.293 0.000 0.893 35 A CB 0.241 19.402 19.000 0.268 0.000 1.165 35 A HN 0.720 nan 8.150 nan 0.000 0.530 36 I N 2.962 123.701 120.570 0.281 0.000 2.304 36 I HA 0.386 4.555 4.170 -0.003 0.000 0.291 36 I C 0.831 176.824 176.117 -0.206 0.000 1.018 36 I CA -0.212 61.188 61.300 0.168 0.000 1.260 36 I CB 1.418 39.462 38.000 0.074 0.000 1.390 36 I HN 0.686 nan 8.210 nan 0.000 0.475 37 A N 4.692 127.247 122.820 -0.442 0.000 2.388 37 A HA 0.574 4.892 4.320 -0.003 0.000 0.257 37 A C 1.284 178.565 177.584 -0.505 0.000 1.095 37 A CA 0.132 51.577 52.037 -0.986 0.000 0.791 37 A CB 0.862 19.407 19.000 -0.758 0.000 1.029 37 A HN 0.926 nan 8.150 nan 0.000 0.489 38 A N 1.600 124.126 122.820 -0.489 0.000 1.908 38 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 38 A C 1.358 178.829 177.584 -0.188 0.000 1.181 38 A CA 1.560 53.440 52.037 -0.261 0.000 0.627 38 A CB -0.910 17.960 19.000 -0.217 0.000 0.818 38 A HN 1.822 nan 8.150 nan 0.000 0.445 39 S N -0.621 114.957 115.700 -0.203 0.000 3.550 39 S HA -0.115 4.353 4.470 -0.003 0.000 0.372 39 S C -1.006 173.542 174.600 -0.087 0.000 0.966 39 S CA 0.678 58.799 58.200 -0.132 0.000 1.229 39 S CB -1.172 61.953 63.200 -0.124 0.000 0.917 39 S HN 0.734 nan 8.310 nan 0.000 0.496 40 P HA -0.153 nan 4.420 nan 0.000 0.218 40 P C 1.676 178.950 177.300 -0.043 0.000 1.148 40 P CA 1.675 64.741 63.100 -0.055 0.000 0.822 40 P CB -0.269 31.401 31.700 -0.051 0.000 0.784 41 S N 0.075 115.751 115.700 -0.040 0.000 2.442 41 S HA -0.095 4.373 4.470 -0.003 0.000 0.236 41 S C 1.722 176.304 174.600 -0.030 0.000 1.007 41 S CA 0.859 59.041 58.200 -0.029 0.000 0.965 41 S CB -0.867 62.321 63.200 -0.021 0.000 0.773 41 S HN 0.244 nan 8.310 nan 0.000 0.504 42 K N 0.967 121.345 120.400 -0.037 0.000 2.374 42 K HA 0.206 4.524 4.320 -0.003 0.000 0.196 42 K C -0.384 176.197 176.600 -0.032 0.000 1.023 42 K CA -0.159 56.106 56.287 -0.036 0.000 1.103 42 K CB 0.022 32.496 32.500 -0.044 0.000 0.848 42 K HN 0.304 nan 8.250 nan 0.000 0.528 43 K N 1.277 121.657 120.400 -0.033 0.000 4.040 43 K HA -0.147 4.171 4.320 -0.003 0.000 0.279 43 K C -2.662 173.921 176.600 -0.028 0.000 0.890 43 K CA -0.145 56.123 56.287 -0.032 0.000 0.782 43 K CB -1.492 30.989 32.500 -0.031 0.000 1.613 43 K HN 0.171 nan 8.250 nan 0.000 0.440 44 P HA -0.078 nan 4.420 nan 0.000 0.267 44 P C 0.945 178.243 177.300 -0.003 0.000 1.200 44 P CA -0.018 63.086 63.100 0.007 0.000 0.772 44 P CB 0.597 32.307 31.700 0.017 0.000 0.855 45 M N 2.086 121.695 119.600 0.016 0.000 2.132 45 M HA -0.004 4.474 4.480 -0.003 0.000 0.263 45 M C -0.311 175.823 176.300 -0.277 0.000 1.065 45 M CA 1.736 56.957 55.300 -0.131 0.000 1.122 45 M CB 0.035 32.557 32.600 -0.131 0.000 1.365 45 M HN 0.134 nan 8.290 nan 0.000 0.411 46 F N 0.592 120.528 119.950 -0.023 0.000 2.458 46 F HA 0.329 4.855 4.527 -0.002 0.000 0.330 46 F C 0.939 176.720 175.800 -0.031 0.000 1.082 46 F CA -1.041 56.945 58.000 -0.023 0.000 0.995 46 F CB 1.014 40.005 39.000 -0.016 0.000 1.170 46 F HN 0.028 nan 8.300 nan 0.000 0.478 47 T N -0.169 114.467 114.554 0.137 0.000 2.813 47 T HA 0.113 4.462 4.350 -0.003 0.000 0.297 47 T C 1.054 175.789 174.700 0.059 0.000 1.036 47 T CA -0.650 61.486 62.100 0.059 0.000 1.044 47 T CB 0.714 69.601 68.868 0.032 0.000 0.993 47 T HN 0.594 nan 8.240 nan 0.000 0.535 48 L N 1.009 122.236 121.223 0.007 0.000 2.042 48 L HA -0.022 4.316 4.340 -0.003 0.000 0.210 48 L C 2.415 179.280 176.870 -0.007 0.000 1.076 48 L CA 1.918 56.746 54.840 -0.019 0.000 0.749 48 L CB -1.275 40.749 42.059 -0.059 0.000 0.893 48 L HN 0.806 nan 8.230 nan 0.000 0.432 49 E N -0.063 120.139 120.200 0.003 0.000 2.110 49 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 49 E C 2.095 178.704 176.600 0.016 0.000 0.988 49 E CA 1.646 58.050 56.400 0.006 0.000 0.804 49 E CB -0.300 29.406 29.700 0.009 0.000 0.745 49 E HN 0.617 nan 8.360 nan 0.000 0.458 50 E N 0.402 120.631 120.200 0.048 0.000 2.072 50 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 50 E C 2.176 178.775 176.600 -0.002 0.000 0.985 50 E CA 0.717 57.160 56.400 0.073 0.000 0.801 50 E CB -0.095 29.734 29.700 0.215 0.000 0.750 50 E HN 0.148 nan 8.360 nan 0.000 0.452 51 R N 0.441 120.938 120.500 -0.005 0.000 2.096 51 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 51 R C 2.428 178.673 176.300 -0.092 0.000 1.127 51 R CA 0.963 57.014 56.100 -0.081 0.000 0.968 51 R CB -0.253 30.032 30.300 -0.025 0.000 0.861 51 R HN 0.044 nan 8.270 nan 0.000 0.440 52 V N 0.929 120.809 119.914 -0.058 0.000 2.307 52 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 52 V C 2.437 178.494 176.094 -0.062 0.000 1.045 52 V CA 1.964 64.227 62.300 -0.062 0.000 1.024 52 V CB -0.697 31.107 31.823 -0.031 0.000 0.651 52 V HN 0.405 nan 8.190 nan 0.000 0.449 53 A N -0.118 122.676 122.820 -0.043 0.000 1.883 53 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 53 A C 2.225 179.775 177.584 -0.056 0.000 1.186 53 A CA 1.962 53.978 52.037 -0.035 0.000 0.624 53 A CB -0.611 18.379 19.000 -0.016 0.000 0.822 53 A HN 0.494 nan 8.150 nan 0.000 0.444 54 L N -0.883 120.287 121.223 -0.088 0.000 2.012 54 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 54 L C 3.113 179.915 176.870 -0.112 0.000 1.073 54 L CA 1.230 56.000 54.840 -0.116 0.000 0.748 54 L CB -0.602 41.332 42.059 -0.208 0.000 0.891 54 L HN 0.457 nan 8.230 nan 0.000 0.431 55 A N -0.712 122.024 122.820 -0.140 0.000 1.930 55 A HA -0.230 4.089 4.320 -0.003 0.000 0.217 55 A C 2.216 179.733 177.584 -0.113 0.000 1.175 55 A CA 1.397 53.333 52.037 -0.169 0.000 0.627 55 A CB -0.417 18.420 19.000 -0.272 0.000 0.815 55 A HN 0.459 nan 8.150 nan 0.000 0.443 56 Q N -1.343 118.407 119.800 -0.082 0.000 2.050 56 Q HA -0.256 4.082 4.340 -0.003 0.000 0.202 56 Q C 2.352 178.340 176.000 -0.021 0.000 0.980 56 Q CA 1.831 57.606 55.803 -0.048 0.000 0.840 56 Q CB -0.159 28.561 28.738 -0.031 0.000 0.898 56 Q HN 0.684 nan 8.270 nan 0.000 0.424 57 Q N -0.016 119.772 119.800 -0.019 0.000 2.119 57 Q HA -0.036 4.302 4.340 -0.003 0.000 0.201 57 Q C 1.692 177.707 176.000 0.026 0.000 0.972 57 Q CA 1.448 57.253 55.803 0.004 0.000 0.847 57 Q CB -0.191 28.543 28.738 -0.006 0.000 0.903 57 Q HN 0.394 nan 8.270 nan 0.000 0.433 58 A N -0.730 122.094 122.820 0.007 0.000 2.119 58 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 58 A C 1.689 179.358 177.584 0.142 0.000 1.153 58 A CA 1.605 53.664 52.037 0.036 0.000 0.692 58 A CB -0.330 18.662 19.000 -0.012 0.000 0.799 58 A HN 0.451 nan 8.150 nan 0.000 0.458 59 T N -4.941 109.661 114.554 0.080 0.000 3.145 59 T HA 0.541 4.889 4.350 -0.003 0.000 0.281 59 T C 1.413 176.099 174.700 -0.023 0.000 1.003 59 T CA 0.682 62.786 62.100 0.006 0.000 0.901 59 T CB 0.305 69.122 68.868 -0.084 0.000 1.112 59 T HN 0.383 nan 8.240 nan 0.000 0.535 60 A N 2.945 125.827 122.820 0.103 0.000 1.978 60 A HA -0.189 4.129 4.320 -0.003 0.000 0.220 60 A C 2.209 179.840 177.584 0.079 0.000 1.170 60 A CA 1.759 53.839 52.037 0.072 0.000 0.636 60 A CB -1.020 18.027 19.000 0.078 0.000 0.810 60 A HN 0.881 nan 8.150 nan 0.000 0.448 61 H N -0.973 118.095 119.070 -0.005 0.000 2.546 61 H HA 0.180 4.734 4.556 -0.003 0.000 0.277 61 H C 0.203 175.534 175.328 0.004 0.000 1.004 61 H CA 0.260 56.309 56.048 0.001 0.000 1.231 61 H CB -0.691 29.072 29.762 0.002 0.000 1.382 61 H HN 0.382 nan 8.280 nan 0.000 0.580 62 L N 1.938 122.896 121.223 -0.441 0.000 2.287 62 L HA 0.316 4.654 4.340 -0.003 0.000 0.280 62 L C 1.560 178.350 176.870 -0.133 0.000 1.055 62 L CA -0.350 54.300 54.840 -0.317 0.000 0.863 62 L CB 1.542 43.368 42.059 -0.388 0.000 1.245 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 G N 2.086 110.848 108.800 -0.063 0.000 2.448 63 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.219 63 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.219 63 G C 1.040 175.950 174.900 0.016 0.000 1.127 63 G CA 0.465 45.559 45.100 -0.012 0.000 0.766 63 G HN 0.694 nan 8.290 nan 0.000 0.552 64 N N -0.766 117.932 118.700 -0.004 0.000 2.398 64 N HA 0.143 4.881 4.740 -0.003 0.000 0.188 64 N C -0.440 175.009 175.510 -0.103 0.000 1.122 64 N CA -0.456 52.608 53.050 0.024 0.000 0.866 64 N CB 0.556 39.054 38.487 0.018 0.000 0.970 64 N HN 0.074 nan 8.380 nan 0.000 0.462 65 V N 1.029 120.876 119.914 -0.112 0.000 2.483 65 V HA 0.250 4.368 4.120 -0.003 0.000 0.295 65 V C -0.091 175.932 176.094 -0.119 0.000 1.035 65 V CA -0.635 61.564 62.300 -0.169 0.000 0.896 65 V CB 1.769 33.515 31.823 -0.128 0.000 0.986 65 V HN 0.085 nan 8.190 nan 0.000 0.447 66 E N 3.539 123.645 120.200 -0.155 0.000 2.216 66 E HA 0.510 4.858 4.350 -0.003 0.000 0.260 66 E C -1.665 174.921 176.600 -0.022 0.000 0.880 66 E CA -0.496 55.890 56.400 -0.023 0.000 0.765 66 E CB 2.015 31.779 29.700 0.107 0.000 1.174 66 E HN 0.475 nan 8.360 nan 0.000 0.417 67 V N 4.723 124.625 119.914 -0.020 0.000 2.432 67 V HA 0.394 4.513 4.120 -0.003 0.000 0.275 67 V C -0.137 175.972 176.094 0.024 0.000 1.043 67 V CA -0.369 61.911 62.300 -0.033 0.000 0.925 67 V CB 1.264 33.041 31.823 -0.078 0.000 0.985 67 V HN 0.497 nan 8.190 nan 0.000 0.466 68 V N 3.110 123.063 119.914 0.065 0.000 3.087 68 V HA 0.805 4.923 4.120 -0.003 0.000 0.306 68 V C 0.347 176.509 176.094 0.113 0.000 1.187 68 V CA -0.462 61.914 62.300 0.125 0.000 0.999 68 V CB 2.291 34.272 31.823 0.264 0.000 1.049 68 V HN 0.935 nan 8.190 nan 0.000 0.431 69 G N 1.442 110.282 108.800 0.067 0.000 2.441 69 G HA2 0.855 4.814 3.960 -0.003 0.000 0.334 69 G HA3 0.855 4.814 3.960 -0.003 0.000 0.334 69 G C -1.339 173.523 174.900 -0.062 0.000 1.161 69 G CA -0.484 44.613 45.100 -0.005 0.000 0.935 69 G HN 1.032 nan 8.290 nan 0.000 0.488 70 F N -0.857 118.857 119.950 -0.395 0.000 2.665 70 F HA 0.614 5.139 4.527 -0.002 0.000 0.308 70 F C 0.258 175.879 175.800 -0.297 0.000 1.112 70 F CA -0.900 56.781 58.000 -0.531 0.000 0.972 70 F CB 1.671 39.863 39.000 -1.347 0.000 1.295 70 F HN 0.454 nan 8.300 nan 0.000 0.440 71 S N -1.002 114.590 115.700 -0.181 0.000 2.666 71 S HA 0.278 4.746 4.470 -0.003 0.000 0.239 71 S C -0.366 174.232 174.600 -0.004 0.000 1.031 71 S CA -0.347 57.745 58.200 -0.180 0.000 1.015 71 S CB -0.358 62.780 63.200 -0.103 0.000 0.981 71 S HN 0.625 nan 8.310 nan 0.000 0.547 72 D N 1.718 122.231 120.400 0.188 0.000 2.433 72 D HA 0.293 4.931 4.640 -0.003 0.000 0.255 72 D C 0.047 176.519 176.300 0.287 0.000 1.226 72 D CA -0.573 53.562 54.000 0.226 0.000 1.015 72 D CB 0.404 41.362 40.800 0.264 0.000 1.091 72 D HN 0.234 nan 8.370 nan 0.000 0.527 73 L N 1.537 122.883 121.223 0.205 0.000 2.455 73 L HA -0.022 4.316 4.340 -0.003 0.000 0.272 73 L C 1.350 178.359 176.870 0.232 0.000 1.174 73 L CA 0.095 55.045 54.840 0.185 0.000 0.869 73 L CB 0.585 42.715 42.059 0.118 0.000 1.130 73 L HN 0.312 nan 8.230 nan 0.000 0.474 74 M N 4.197 123.958 119.600 0.268 0.000 2.108 74 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 74 M C 1.722 178.043 176.300 0.035 0.000 1.066 74 M CA 2.261 57.639 55.300 0.130 0.000 1.107 74 M CB -0.764 31.956 32.600 0.200 0.000 1.356 74 M HN 0.912 nan 8.290 nan 0.000 0.406 75 A N 0.690 123.545 122.820 0.059 0.000 1.933 75 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 75 A C 1.781 179.375 177.584 0.016 0.000 1.175 75 A CA 1.938 53.990 52.037 0.024 0.000 0.628 75 A CB -0.810 18.206 19.000 0.026 0.000 0.814 75 A HN 0.611 nan 8.150 nan 0.000 0.444 76 N N -1.144 117.587 118.700 0.051 0.000 2.216 76 N HA -0.093 4.645 4.740 -0.003 0.000 0.183 76 N C 1.408 176.944 175.510 0.042 0.000 1.017 76 N CA 1.256 54.334 53.050 0.047 0.000 0.861 76 N CB -0.569 37.964 38.487 0.076 0.000 0.986 76 N HN 0.506 nan 8.380 nan 0.000 0.428 77 F N 1.936 121.818 119.950 -0.114 0.000 2.134 77 F HA -0.073 4.452 4.527 -0.003 0.000 0.299 77 F C 2.193 177.873 175.800 -0.200 0.000 1.097 77 F CA 1.169 59.049 58.000 -0.200 0.000 1.264 77 F CB -0.447 38.268 39.000 -0.475 0.000 1.001 77 F HN 0.024 nan 8.300 nan 0.000 0.479 78 A N 0.474 123.196 122.820 -0.164 0.000 1.877 78 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 78 A C 2.416 179.897 177.584 -0.172 0.000 1.186 78 A CA 1.797 53.716 52.037 -0.197 0.000 0.620 78 A CB -0.907 18.035 19.000 -0.098 0.000 0.822 78 A HN 0.448 nan 8.150 nan 0.000 0.443 79 R N 0.082 120.521 120.500 -0.101 0.000 2.081 79 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 79 R C 1.718 178.003 176.300 -0.025 0.000 1.131 79 R CA 1.888 57.958 56.100 -0.050 0.000 0.960 79 R CB -0.448 29.834 30.300 -0.030 0.000 0.856 79 R HN 0.740 nan 8.270 nan 0.000 0.436 80 N N -0.402 118.231 118.700 -0.111 0.000 2.459 80 N HA -0.099 4.639 4.740 -0.003 0.000 0.181 80 N C 1.011 176.311 175.510 -0.350 0.000 1.046 80 N CA 0.315 53.281 53.050 -0.141 0.000 0.904 80 N CB 0.185 38.586 38.487 -0.144 0.000 0.964 80 N HN 0.238 nan 8.380 nan 0.000 0.444 81 Q N 0.038 119.567 119.800 -0.453 0.000 2.319 81 Q HA 0.061 4.399 4.340 -0.003 0.000 0.202 81 Q C -0.534 175.265 176.000 -0.335 0.000 0.896 81 Q CA 0.096 55.571 55.803 -0.546 0.000 0.942 81 Q CB 0.015 28.369 28.738 -0.639 0.000 1.083 81 Q HN 0.518 nan 8.270 nan 0.000 0.510 82 H N -1.507 117.458 119.070 -0.176 0.000 2.903 82 H HA -0.167 4.387 4.556 -0.003 0.000 0.285 82 H C 0.072 175.335 175.328 -0.109 0.000 1.231 82 H CA -0.074 55.902 56.048 -0.120 0.000 1.135 82 H CB -1.414 28.290 29.762 -0.097 0.000 1.328 82 H HN 0.286 nan 8.280 nan 0.000 0.388 83 A N 1.017 123.819 122.820 -0.029 0.000 2.316 83 A HA 0.500 4.818 4.320 -0.003 0.000 0.284 83 A C 1.370 178.909 177.584 -0.076 0.000 1.115 83 A CA 0.339 52.336 52.037 -0.067 0.000 0.812 83 A CB 0.537 19.474 19.000 -0.105 0.000 1.064 83 A HN 0.507 nan 8.150 nan 0.000 0.489 84 T N -1.716 112.776 114.554 -0.104 0.000 3.058 84 T HA 0.403 4.751 4.350 -0.003 0.000 0.278 84 T C -0.136 174.469 174.700 -0.158 0.000 0.974 84 T CA 0.120 62.157 62.100 -0.106 0.000 0.893 84 T CB -0.299 68.522 68.868 -0.078 0.000 1.138 84 T HN 0.438 nan 8.240 nan 0.000 0.529 85 V N 2.173 121.946 119.914 -0.234 0.000 2.638 85 V HA 0.682 4.800 4.120 -0.003 0.000 0.306 85 V C -1.329 174.610 176.094 -0.259 0.000 1.052 85 V CA -1.088 61.012 62.300 -0.333 0.000 0.885 85 V CB 2.118 33.508 31.823 -0.722 0.000 0.999 85 V HN 0.417 nan 8.190 nan 0.000 0.424 86 L N 6.478 127.582 121.223 -0.199 0.000 2.295 86 L HA 0.610 4.949 4.340 -0.003 0.000 0.281 86 L C -0.602 176.215 176.870 -0.088 0.000 1.018 86 L CA 0.023 54.799 54.840 -0.107 0.000 0.841 86 L CB 0.913 42.923 42.059 -0.082 0.000 1.218 86 L HN 0.417 nan 8.230 nan 0.000 0.424 87 I N 5.424 126.000 120.570 0.009 0.000 2.395 87 I HA 0.475 4.643 4.170 -0.003 0.000 0.289 87 I C 0.223 176.494 176.117 0.256 0.000 1.023 87 I CA -0.265 61.074 61.300 0.064 0.000 1.350 87 I CB 0.813 38.819 38.000 0.009 0.000 1.409 87 I HN 0.592 nan 8.210 nan 0.000 0.507 88 R N 3.629 124.281 120.500 0.253 0.000 2.725 88 R HA 0.639 4.977 4.340 -0.003 0.000 0.277 88 R C -0.313 176.227 176.300 0.401 0.000 0.987 88 R CA -0.837 55.529 56.100 0.444 0.000 0.901 88 R CB 2.202 32.862 30.300 0.600 0.000 1.207 88 R HN 0.788 nan 8.270 nan 0.000 0.463 89 G N 1.490 110.514 108.800 0.373 0.000 2.388 89 G HA2 0.635 4.593 3.960 -0.003 0.000 0.330 89 G HA3 0.635 4.593 3.960 -0.003 0.000 0.330 89 G C -0.785 174.226 174.900 0.185 0.000 1.142 89 G CA -0.549 44.700 45.100 0.249 0.000 0.908 89 G HN 0.276 nan 8.290 nan 0.000 0.473 90 L N 2.143 123.433 121.223 0.112 0.000 2.343 90 L HA 0.447 4.785 4.340 -0.003 0.000 0.278 90 L C 1.156 178.025 176.870 -0.002 0.000 0.996 90 L CA -0.749 54.110 54.840 0.032 0.000 0.831 90 L CB 2.510 44.552 42.059 -0.028 0.000 1.232 90 L HN 0.646 nan 8.230 nan 0.000 0.413 91 R N 1.858 122.346 120.500 -0.021 0.000 2.128 91 R HA 0.445 4.783 4.340 -0.003 0.000 0.211 91 R C 0.417 176.647 176.300 -0.117 0.000 1.067 91 R CA 0.790 56.838 56.100 -0.086 0.000 1.010 91 R CB 0.556 30.804 30.300 -0.087 0.000 0.922 91 R HN 0.762 nan 8.270 nan 0.000 0.457 92 A N -1.303 121.482 122.820 -0.058 0.000 2.573 92 A HA 0.306 4.624 4.320 -0.003 0.000 0.310 92 A C 0.843 178.441 177.584 0.023 0.000 1.142 92 A CA -0.641 51.373 52.037 -0.039 0.000 0.620 92 A CB -0.052 18.927 19.000 -0.036 0.000 1.382 92 A HN -0.152 nan 8.150 nan 0.000 0.545 93 V N 0.581 120.524 119.914 0.047 0.000 2.233 93 V HA -0.303 3.815 4.120 -0.003 0.000 0.252 93 V C 3.089 179.260 176.094 0.129 0.000 1.063 93 V CA 3.459 65.829 62.300 0.117 0.000 1.032 93 V CB -1.817 30.062 31.823 0.093 0.000 0.645 93 V HN 1.408 nan 8.190 nan 0.000 0.446 94 A N 0.301 123.165 122.820 0.074 0.000 1.896 94 A HA -0.383 3.935 4.320 -0.003 0.000 0.220 94 A C 1.900 179.530 177.584 0.076 0.000 1.206 94 A CA 2.764 54.835 52.037 0.057 0.000 0.647 94 A CB -1.059 17.955 19.000 0.024 0.000 0.828 94 A HN 0.631 nan 8.150 nan 0.000 0.455 95 D N -1.356 119.087 120.400 0.071 0.000 2.106 95 D HA -0.166 4.472 4.640 -0.003 0.000 0.191 95 D C 1.576 177.933 176.300 0.095 0.000 0.997 95 D CA 1.603 55.655 54.000 0.087 0.000 0.834 95 D CB -0.453 40.378 40.800 0.052 0.000 0.956 95 D HN 0.430 nan 8.370 nan 0.000 0.448 96 F N 1.904 121.790 119.950 -0.108 0.000 2.063 96 F HA -0.239 4.286 4.527 -0.003 0.000 0.298 96 F C 2.097 177.833 175.800 -0.108 0.000 1.109 96 F CA 1.505 59.392 58.000 -0.187 0.000 1.212 96 F CB -0.290 38.627 39.000 -0.140 0.000 0.973 96 F HN -0.121 nan 8.300 nan 0.000 0.480 97 E N -0.773 119.304 120.200 -0.205 0.000 2.051 97 E HA -0.292 4.056 4.350 -0.003 0.000 0.192 97 E C 2.203 178.725 176.600 -0.130 0.000 0.991 97 E CA 1.827 58.068 56.400 -0.264 0.000 0.799 97 E CB -1.203 28.448 29.700 -0.083 0.000 0.748 97 E HN 0.666 nan 8.360 nan 0.000 0.449 98 Y N 2.035 122.264 120.300 -0.117 0.000 2.242 98 Y HA -0.153 4.395 4.550 -0.003 0.000 0.291 98 Y C 2.104 177.973 175.900 -0.051 0.000 1.137 98 Y CA 1.443 59.504 58.100 -0.064 0.000 1.181 98 Y CB 0.207 38.648 38.460 -0.032 0.000 0.989 98 Y HN -0.062 nan 8.280 nan 0.000 0.527 99 E N 0.106 120.266 120.200 -0.067 0.000 2.204 99 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 99 E C 2.134 178.685 176.600 -0.082 0.000 0.989 99 E CA 1.322 57.667 56.400 -0.092 0.000 0.824 99 E CB -0.296 29.311 29.700 -0.155 0.000 0.756 99 E HN 0.649 nan 8.360 nan 0.000 0.477 100 M N 0.314 119.804 119.600 -0.183 0.000 2.175 100 M HA -0.154 4.325 4.480 -0.003 0.000 0.264 100 M C 2.249 178.548 176.300 -0.001 0.000 1.063 100 M CA 1.316 56.559 55.300 -0.094 0.000 1.119 100 M CB -0.165 32.299 32.600 -0.227 0.000 1.377 100 M HN 0.055 nan 8.290 nan 0.000 0.415 101 Q N 0.004 119.744 119.800 -0.099 0.000 2.046 101 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 101 Q C 2.090 178.031 176.000 -0.098 0.000 0.975 101 Q CA 1.120 56.876 55.803 -0.079 0.000 0.836 101 Q CB -0.338 28.312 28.738 -0.147 0.000 0.896 101 Q HN 0.343 nan 8.270 nan 0.000 0.428 102 L N 1.018 122.098 121.223 -0.238 0.000 2.046 102 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 102 L C 2.166 179.007 176.870 -0.047 0.000 1.077 102 L CA 2.186 56.914 54.840 -0.187 0.000 0.747 102 L CB -1.188 40.685 42.059 -0.311 0.000 0.896 102 L HN 0.130 nan 8.230 nan 0.000 0.432 103 A N -1.440 121.372 122.820 -0.013 0.000 1.902 103 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 103 A C 2.150 179.689 177.584 -0.074 0.000 1.181 103 A CA 1.841 53.864 52.037 -0.024 0.000 0.623 103 A CB -0.998 18.019 19.000 0.027 0.000 0.818 103 A HN 0.682 nan 8.150 nan 0.000 0.443 104 H N -2.314 116.769 119.070 0.021 0.000 2.428 104 H HA -0.041 4.513 4.556 -0.003 0.000 0.296 104 H C 1.994 177.343 175.328 0.036 0.000 1.062 104 H CA 1.661 57.722 56.048 0.022 0.000 1.350 104 H CB -0.034 29.727 29.762 -0.000 0.000 1.403 104 H HN 0.506 nan 8.280 nan 0.000 0.533 105 M N 0.561 120.234 119.600 0.123 0.000 2.132 105 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 105 M C 1.473 177.845 176.300 0.120 0.000 1.065 105 M CA 1.467 56.830 55.300 0.105 0.000 1.122 105 M CB -0.091 32.537 32.600 0.047 0.000 1.365 105 M HN 0.106 nan 8.290 nan 0.000 0.411 106 N N 0.022 118.762 118.700 0.067 0.000 2.223 106 N HA -0.159 4.579 4.740 -0.003 0.000 0.185 106 N C 1.876 177.408 175.510 0.037 0.000 1.016 106 N CA 1.185 54.262 53.050 0.045 0.000 0.863 106 N CB -0.478 38.020 38.487 0.018 0.000 0.983 106 N HN 0.493 nan 8.380 nan 0.000 0.429 107 R N 0.001 120.529 120.500 0.047 0.000 2.115 107 R HA -0.127 4.211 4.340 -0.003 0.000 0.230 107 R C 2.083 178.425 176.300 0.070 0.000 1.111 107 R CA 1.164 57.288 56.100 0.040 0.000 0.976 107 R CB -0.168 30.158 30.300 0.043 0.000 0.870 107 R HN 0.299 nan 8.270 nan 0.000 0.445 108 H N 0.073 119.164 119.070 0.034 0.000 2.395 108 H HA -0.001 4.553 4.556 -0.003 0.000 0.299 108 H C 1.726 177.065 175.328 0.018 0.000 1.070 108 H CA 1.731 57.797 56.048 0.030 0.000 1.356 108 H CB -0.006 29.776 29.762 0.033 0.000 1.401 108 H HN 0.172 nan 8.280 nan 0.000 0.524 109 L N -0.868 120.318 121.223 -0.061 0.000 2.179 109 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 109 L C 0.926 177.742 176.870 -0.091 0.000 1.096 109 L CA 0.732 55.515 54.840 -0.096 0.000 0.779 109 L CB 0.174 42.244 42.059 0.019 0.000 0.922 109 L HN 0.315 nan 8.230 nan 0.000 0.443 110 M N 0.299 119.864 119.600 -0.057 0.000 2.060 110 M HA 0.224 4.702 4.480 -0.003 0.000 0.231 110 M C -2.124 174.150 176.300 -0.044 0.000 0.936 110 M CA -1.424 53.845 55.300 -0.052 0.000 0.981 110 M CB 1.615 34.191 32.600 -0.039 0.000 2.216 110 M HN -0.278 nan 8.290 nan 0.000 0.399 111 P HA -0.196 nan 4.420 nan 0.000 0.219 111 P C 0.482 177.761 177.300 -0.034 0.000 1.146 111 P CA 1.452 64.534 63.100 -0.030 0.000 0.808 111 P CB -0.098 31.587 31.700 -0.026 0.000 0.779 112 E N -0.444 119.731 120.200 -0.041 0.000 2.502 112 E HA -0.011 4.337 4.350 -0.003 0.000 0.194 112 E C 0.311 176.878 176.600 -0.055 0.000 1.062 112 E CA -0.190 56.184 56.400 -0.044 0.000 0.867 112 E CB -0.418 29.256 29.700 -0.044 0.000 0.888 112 E HN 0.205 nan 8.360 nan 0.000 0.510 113 L N 2.311 123.498 121.223 -0.059 0.000 2.264 113 L HA 0.322 4.660 4.340 -0.003 0.000 0.287 113 L C -0.784 176.035 176.870 -0.086 0.000 1.039 113 L CA -0.670 54.124 54.840 -0.075 0.000 0.829 113 L CB 1.357 43.376 42.059 -0.066 0.000 1.211 113 L HN -0.152 nan 8.230 nan 0.000 0.427 114 E N 2.755 122.892 120.200 -0.105 0.000 2.167 114 E HA 0.354 4.702 4.350 -0.003 0.000 0.284 114 E C -0.625 175.874 176.600 -0.169 0.000 1.016 114 E CA 0.003 56.333 56.400 -0.117 0.000 0.817 114 E CB 0.962 30.607 29.700 -0.092 0.000 1.080 114 E HN 0.665 nan 8.360 nan 0.000 0.397 115 S N 2.371 117.946 115.700 -0.210 0.000 2.564 115 S HA 0.381 4.849 4.470 -0.003 0.000 0.278 115 S C -0.750 173.577 174.600 -0.454 0.000 1.333 115 S CA -0.562 57.433 58.200 -0.341 0.000 1.048 115 S CB 0.715 63.670 63.200 -0.408 0.000 0.900 115 S HN 0.371 nan 8.310 nan 0.000 0.505 116 V N 4.311 123.929 119.914 -0.494 0.000 2.623 116 V HA 0.479 4.597 4.120 -0.003 0.000 0.304 116 V C -1.303 174.564 176.094 -0.378 0.000 1.054 116 V CA -0.730 61.351 62.300 -0.365 0.000 0.882 116 V CB 1.437 33.213 31.823 -0.078 0.000 1.002 116 V HN 0.732 nan 8.190 nan 0.000 0.424 117 F N 4.661 124.656 119.950 0.074 0.000 2.436 117 F HA 0.726 5.251 4.527 -0.003 0.000 0.340 117 F C 0.064 175.896 175.800 0.053 0.000 1.113 117 F CA -0.874 57.171 58.000 0.074 0.000 1.022 117 F CB 1.387 40.440 39.000 0.088 0.000 1.128 117 F HN 0.157 nan 8.300 nan 0.000 0.466 118 L N 3.323 124.683 121.223 0.229 0.000 2.333 118 L HA 0.631 4.969 4.340 -0.003 0.000 0.269 118 L C -0.576 176.357 176.870 0.106 0.000 1.010 118 L CA -0.893 54.021 54.840 0.123 0.000 0.818 118 L CB 2.221 44.318 42.059 0.064 0.000 1.306 118 L HN 0.561 nan 8.230 nan 0.000 0.430 119 M N 3.505 123.145 119.600 0.066 0.000 2.227 119 M HA 0.406 4.884 4.480 -0.003 0.000 0.335 119 M C -2.297 174.033 176.300 0.049 0.000 1.053 119 M CA -1.625 53.702 55.300 0.044 0.000 0.973 119 M CB 2.374 34.983 32.600 0.016 0.000 1.623 119 M HN 0.296 nan 8.290 nan 0.000 0.434 120 P HA 0.161 nan 4.420 nan 0.000 0.275 120 P C -0.650 176.699 177.300 0.083 0.000 1.266 120 P CA -0.379 62.786 63.100 0.109 0.000 0.793 120 P CB 0.450 32.240 31.700 0.151 0.000 1.074 121 S N -0.420 115.354 115.700 0.122 0.000 2.600 121 S HA 0.121 4.589 4.470 -0.003 0.000 0.265 121 S C 1.232 175.815 174.600 -0.028 0.000 1.325 121 S CA -0.425 57.791 58.200 0.026 0.000 1.002 121 S CB 0.370 63.562 63.200 -0.014 0.000 0.921 121 S HN 0.352 nan 8.310 nan 0.000 0.554 122 K N 0.580 120.950 120.400 -0.050 0.000 2.147 122 K HA -0.157 4.161 4.320 -0.003 0.000 0.205 122 K C 2.142 178.722 176.600 -0.034 0.000 1.049 122 K CA 1.518 57.794 56.287 -0.017 0.000 0.936 122 K CB -0.239 32.269 32.500 0.014 0.000 0.722 122 K HN 0.822 nan 8.250 nan 0.000 0.446 123 E N 0.058 120.113 120.200 -0.243 0.000 2.118 123 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 123 E C 0.623 176.950 176.600 -0.455 0.000 0.992 123 E CA 1.197 57.286 56.400 -0.517 0.000 0.804 123 E CB 0.060 29.132 29.700 -1.046 0.000 0.741 123 E HN 0.455 nan 8.360 nan 0.000 0.458 124 W N -0.490 120.893 121.300 0.138 0.000 2.966 124 W HA 0.285 4.944 4.660 -0.003 0.000 0.406 124 W C 1.567 178.106 176.519 0.035 0.000 1.027 124 W CA -0.687 56.731 57.345 0.121 0.000 1.930 124 W CB 0.649 30.149 29.460 0.067 0.000 1.144 124 W HN -0.116 nan 8.180 nan 0.000 0.626 125 S N 0.254 116.003 115.700 0.081 0.000 2.607 125 S HA -0.003 4.465 4.470 -0.003 0.000 0.224 125 S C 0.628 174.907 174.600 -0.535 0.000 0.969 125 S CA 0.686 58.724 58.200 -0.269 0.000 0.927 125 S CB -0.295 62.597 63.200 -0.514 0.000 0.772 125 S HN 0.269 nan 8.310 nan 0.000 0.533 126 F N 0.838 120.859 119.950 0.118 0.000 2.772 126 F HA 0.400 4.925 4.527 -0.003 0.000 0.316 126 F C 0.294 176.121 175.800 0.044 0.000 1.114 126 F CA -0.818 57.225 58.000 0.072 0.000 1.191 126 F CB 0.493 39.531 39.000 0.063 0.000 1.065 126 F HN 0.097 nan 8.300 nan 0.000 0.534 127 I N -0.548 120.133 120.570 0.186 0.000 2.707 127 I HA 0.835 5.003 4.170 -0.003 0.000 0.309 127 I C -0.104 176.007 176.117 -0.009 0.000 1.001 127 I CA -1.017 60.311 61.300 0.047 0.000 1.129 127 I CB 1.429 39.454 38.000 0.042 0.000 1.308 127 I HN 0.020 nan 8.210 nan 0.000 0.466 128 S N 2.074 117.742 115.700 -0.052 0.000 2.570 128 S HA 0.431 4.899 4.470 -0.003 0.000 0.270 128 S C 0.359 174.944 174.600 -0.024 0.000 1.149 128 S CA -0.257 57.916 58.200 -0.045 0.000 0.837 128 S CB 1.291 64.477 63.200 -0.023 0.000 1.124 128 S HN 0.621 nan 8.310 nan 0.000 0.465 129 S N 1.403 117.120 115.700 0.028 0.000 2.370 129 S HA -0.130 4.339 4.470 -0.003 0.000 0.226 129 S C 2.049 176.677 174.600 0.047 0.000 1.033 129 S CA 1.816 60.060 58.200 0.075 0.000 1.011 129 S CB -0.682 62.596 63.200 0.131 0.000 0.852 129 S HN 0.829 nan 8.310 nan 0.000 0.457 130 S N 1.092 116.807 115.700 0.025 0.000 2.359 130 S HA -0.041 4.427 4.470 -0.003 0.000 0.224 130 S C 1.797 176.404 174.600 0.012 0.000 1.035 130 S CA 1.042 59.252 58.200 0.016 0.000 1.018 130 S CB -0.463 62.736 63.200 -0.002 0.000 0.876 130 S HN 0.482 nan 8.310 nan 0.000 0.448 131 L N 1.022 122.240 121.223 -0.009 0.000 2.027 131 L HA -0.056 4.282 4.340 -0.003 0.000 0.206 131 L C 2.391 179.244 176.870 -0.028 0.000 1.074 131 L CA 1.373 56.198 54.840 -0.025 0.000 0.745 131 L CB -0.388 41.636 42.059 -0.059 0.000 0.898 131 L HN 0.250 nan 8.230 nan 0.000 0.433 132 V N 0.058 119.948 119.914 -0.040 0.000 2.332 132 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 132 V C 2.460 178.589 176.094 0.060 0.000 1.055 132 V CA 1.898 64.194 62.300 -0.007 0.000 1.038 132 V CB -0.562 31.274 31.823 0.022 0.000 0.651 132 V HN 0.443 nan 8.190 nan 0.000 0.450 133 K N -0.198 120.242 120.400 0.066 0.000 2.057 133 K HA -0.238 4.080 4.320 -0.003 0.000 0.207 133 K C 2.250 178.886 176.600 0.060 0.000 1.049 133 K CA 1.761 58.094 56.287 0.076 0.000 0.931 133 K CB -0.192 32.354 32.500 0.076 0.000 0.714 133 K HN 0.582 nan 8.250 nan 0.000 0.440 134 E N 0.854 121.091 120.200 0.062 0.000 2.077 134 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 134 E C 1.894 178.590 176.600 0.161 0.000 0.989 134 E CA 1.155 57.614 56.400 0.099 0.000 0.800 134 E CB 0.152 29.903 29.700 0.085 0.000 0.746 134 E HN 0.018 nan 8.360 nan 0.000 0.452 135 V N 1.170 121.154 119.914 0.117 0.000 2.358 135 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 135 V C 2.464 178.646 176.094 0.146 0.000 1.047 135 V CA 1.782 64.165 62.300 0.137 0.000 1.035 135 V CB -0.726 31.158 31.823 0.100 0.000 0.658 135 V HN 0.463 nan 8.190 nan 0.000 0.452 136 A N -0.248 122.639 122.820 0.112 0.000 1.972 136 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 136 A C 2.331 179.932 177.584 0.028 0.000 1.169 136 A CA 1.480 53.570 52.037 0.089 0.000 0.635 136 A CB -0.511 18.542 19.000 0.088 0.000 0.810 136 A HN 0.487 nan 8.150 nan 0.000 0.446 137 R N -1.089 119.399 120.500 -0.019 0.000 2.241 137 R HA -0.079 4.259 4.340 -0.003 0.000 0.224 137 R C 0.530 176.629 176.300 -0.334 0.000 1.101 137 R CA 1.102 57.098 56.100 -0.173 0.000 0.995 137 R CB -0.205 29.958 30.300 -0.227 0.000 0.870 137 R HN 0.638 nan 8.270 nan 0.000 0.463 138 H N -0.149 118.937 119.070 0.026 0.000 2.486 138 H HA 0.124 4.678 4.556 -0.003 0.000 0.284 138 H C 0.018 175.368 175.328 0.036 0.000 1.103 138 H CA -0.062 56.001 56.048 0.026 0.000 1.089 138 H CB 0.930 30.707 29.762 0.025 0.000 1.603 138 H HN 0.030 nan 8.280 nan 0.000 0.557 139 Q N -0.851 119.004 119.800 0.092 0.000 2.481 139 Q HA -0.140 4.198 4.340 -0.003 0.000 0.258 139 Q C 0.840 176.911 176.000 0.117 0.000 0.961 139 Q CA 0.929 56.785 55.803 0.089 0.000 1.121 139 Q CB -1.764 27.016 28.738 0.070 0.000 1.503 139 Q HN 0.633 nan 8.270 nan 0.000 0.544 140 G N 0.197 109.081 108.800 0.140 0.000 2.527 140 G HA2 0.321 4.279 3.960 -0.003 0.000 0.248 140 G HA3 0.321 4.279 3.960 -0.003 0.000 0.248 140 G C -0.516 174.488 174.900 0.174 0.000 1.231 140 G CA -0.262 44.925 45.100 0.145 0.000 0.838 140 G HN 0.123 nan 8.290 nan 0.000 0.570 141 D N 0.623 121.126 120.400 0.172 0.000 2.344 141 D HA 0.113 4.751 4.640 -0.003 0.000 0.253 141 D C 1.201 177.661 176.300 0.267 0.000 1.255 141 D CA -0.328 53.787 54.000 0.193 0.000 0.894 141 D CB 1.059 41.936 40.800 0.127 0.000 1.067 141 D HN 0.187 nan 8.370 nan 0.000 0.492 142 V N 1.477 121.584 119.914 0.323 0.000 3.214 142 V HA 0.101 4.220 4.120 -0.003 0.000 0.330 142 V C 1.831 178.121 176.094 0.328 0.000 1.403 142 V CA 0.433 63.008 62.300 0.459 0.000 1.143 142 V CB -0.548 31.523 31.823 0.414 0.000 1.098 142 V HN 0.558 nan 8.190 nan 0.000 0.463 143 T N -1.539 113.043 114.554 0.048 0.000 2.737 143 T HA -0.355 3.993 4.350 -0.003 0.000 0.269 143 T C 1.756 176.410 174.700 -0.077 0.000 1.040 143 T CA 2.398 64.350 62.100 -0.247 0.000 1.142 143 T CB -0.870 67.758 68.868 -0.401 0.000 0.861 143 T HN 0.681 nan 8.240 nan 0.000 0.456 144 H N 0.960 119.919 119.070 -0.185 0.000 2.456 144 H HA 0.077 4.631 4.556 -0.003 0.000 0.296 144 H C 1.092 176.262 175.328 -0.262 0.000 1.079 144 H CA 1.145 57.011 56.048 -0.303 0.000 1.322 144 H CB -0.572 28.851 29.762 -0.565 0.000 1.388 144 H HN 0.586 nan 8.280 nan 0.000 0.538 145 F N -0.528 119.426 119.950 0.007 0.000 2.695 145 F HA 0.292 4.817 4.527 -0.003 0.000 0.303 145 F C -0.057 175.599 175.800 -0.240 0.000 1.091 145 F CA -0.169 57.752 58.000 -0.132 0.000 1.300 145 F CB 0.523 39.557 39.000 0.058 0.000 1.071 145 F HN -0.057 nan 8.300 nan 0.000 0.578 146 L N -0.393 120.831 121.223 0.002 0.000 2.371 146 L HA 0.533 4.871 4.340 -0.003 0.000 0.262 146 L C -2.623 174.222 176.870 -0.042 0.000 1.006 146 L CA -2.437 52.397 54.840 -0.010 0.000 0.818 146 L CB 1.885 44.008 42.059 0.107 0.000 1.354 146 L HN -0.351 nan 8.230 nan 0.000 0.415 147 P HA 0.022 nan 4.420 nan 0.000 0.269 147 P C 0.401 177.704 177.300 0.004 0.000 1.209 147 P CA -0.089 62.986 63.100 -0.043 0.000 0.776 147 P CB 0.778 32.454 31.700 -0.039 0.000 0.876 148 E N 3.043 123.241 120.200 -0.002 0.000 2.065 148 E HA -0.363 3.985 4.350 -0.003 0.000 0.201 148 E C 1.577 178.217 176.600 0.066 0.000 1.016 148 E CA 1.920 58.341 56.400 0.035 0.000 0.818 148 E CB -0.279 29.427 29.700 0.010 0.000 0.749 148 E HN 0.500 nan 8.360 nan 0.000 0.453 149 N N 0.340 119.056 118.700 0.027 0.000 2.205 149 N HA -0.158 4.581 4.740 -0.003 0.000 0.186 149 N C 1.895 177.412 175.510 0.012 0.000 1.015 149 N CA 1.747 54.808 53.050 0.019 0.000 0.862 149 N CB -0.493 37.993 38.487 -0.003 0.000 0.986 149 N HN 0.151 nan 8.380 nan 0.000 0.429 150 V N 1.464 121.380 119.914 0.003 0.000 2.453 150 V HA -0.172 3.947 4.120 -0.003 0.000 0.247 150 V C 2.667 178.780 176.094 0.033 0.000 1.048 150 V CA 1.598 63.879 62.300 -0.031 0.000 1.049 150 V CB -1.052 30.741 31.823 -0.050 0.000 0.672 150 V HN 0.500 nan 8.190 nan 0.000 0.457 151 H N 0.554 119.630 119.070 0.011 0.000 2.353 151 H HA -0.184 4.370 4.556 -0.003 0.000 0.300 151 H C 2.326 177.688 175.328 0.058 0.000 1.090 151 H CA 2.214 58.290 56.048 0.048 0.000 1.327 151 H CB 0.126 29.917 29.762 0.048 0.000 1.383 151 H HN 0.506 nan 8.280 nan 0.000 0.508 152 Q N 0.263 120.063 119.800 0.001 0.000 2.030 152 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 152 Q C 2.631 178.607 176.000 -0.039 0.000 0.986 152 Q CA 1.538 57.320 55.803 -0.035 0.000 0.843 152 Q CB -0.180 28.584 28.738 0.042 0.000 0.904 152 Q HN 0.539 nan 8.270 nan 0.000 0.420 153 A N 0.695 123.523 122.820 0.014 0.000 1.940 153 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 153 A C 2.035 179.724 177.584 0.175 0.000 1.176 153 A CA 1.276 53.366 52.037 0.090 0.000 0.631 153 A CB -0.586 18.460 19.000 0.077 0.000 0.814 153 A HN 0.343 nan 8.150 nan 0.000 0.446 154 L N -0.924 120.379 121.223 0.134 0.000 2.056 154 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 154 L C 2.447 179.329 176.870 0.020 0.000 1.078 154 L CA 1.713 56.670 54.840 0.195 0.000 0.749 154 L CB -0.464 41.681 42.059 0.143 0.000 0.901 154 L HN 0.330 nan 8.230 nan 0.000 0.433 155 M N -0.796 118.733 119.600 -0.117 0.000 2.065 155 M HA -0.240 4.238 4.480 -0.003 0.000 0.259 155 M C 2.377 178.645 176.300 -0.052 0.000 1.069 155 M CA 2.048 57.270 55.300 -0.130 0.000 1.110 155 M CB -1.192 31.284 32.600 -0.207 0.000 1.328 155 M HN 0.454 nan 8.290 nan 0.000 0.405 156 A N 0.040 122.843 122.820 -0.028 0.000 1.865 156 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 156 A C 2.159 179.730 177.584 -0.022 0.000 1.191 156 A CA 2.217 54.248 52.037 -0.011 0.000 0.623 156 A CB -0.681 18.325 19.000 0.011 0.000 0.826 156 A HN 0.362 nan 8.150 nan 0.000 0.444 157 K N -0.522 119.869 120.400 -0.016 0.000 2.113 157 K HA -0.039 4.279 4.320 -0.003 0.000 0.208 157 K C 0.636 177.173 176.600 -0.106 0.000 1.047 157 K CA 1.049 57.279 56.287 -0.095 0.000 0.928 157 K CB -0.497 31.884 32.500 -0.199 0.000 0.716 157 K HN 0.520 nan 8.250 nan 0.000 0.446 158 L N -0.736 120.444 121.223 -0.073 0.000 2.416 158 L HA 0.448 4.786 4.340 -0.003 0.000 0.263 158 L C 0.396 177.235 176.870 -0.052 0.000 1.065 158 L CA -0.827 53.971 54.840 -0.071 0.000 0.798 158 L CB 1.325 43.349 42.059 -0.059 0.000 1.267 158 L HN 0.085 nan 8.230 nan 0.000 0.467 159 A N 0.000 122.790 122.820 -0.051 0.000 2.254 159 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 159 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 159 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486