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 1rvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPWNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 2.941 124.179 121.223 0.026 0.000 2.615 2 L HA 0.342 4.682 4.340 -0.001 0.000 0.271 2 L C 0.842 177.723 176.870 0.019 0.000 1.183 2 L CA 1.529 56.390 54.840 0.035 0.000 0.933 2 L CB 0.131 42.229 42.059 0.065 0.000 1.199 2 L HN 0.851 nan 8.230 nan 0.000 0.487 3 S N 5.239 120.946 115.700 0.012 0.000 2.634 3 S HA 0.401 4.870 4.470 -0.001 0.000 0.261 3 S C -1.664 172.936 174.600 0.001 0.000 1.271 3 S CA -0.978 57.224 58.200 0.004 0.000 0.985 3 S CB 0.614 63.814 63.200 0.000 0.000 0.968 3 S HN 0.514 nan 8.310 nan 0.000 0.568 4 P HA -0.041 nan 4.420 nan 0.000 0.215 4 P C 1.588 178.883 177.300 -0.009 0.000 1.153 4 P CA 2.014 65.111 63.100 -0.006 0.000 0.853 4 P CB -0.339 31.358 31.700 -0.006 0.000 0.788 5 A N -0.144 122.671 122.820 -0.008 0.000 1.902 5 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 5 A C 2.012 179.589 177.584 -0.011 0.000 1.181 5 A CA 2.086 54.117 52.037 -0.009 0.000 0.623 5 A CB -1.389 17.606 19.000 -0.009 0.000 0.818 5 A HN 0.099 nan 8.150 nan 0.000 0.443 6 D N -0.208 120.188 120.400 -0.007 0.000 2.084 6 D HA -0.126 4.514 4.640 -0.001 0.000 0.194 6 D C 1.912 178.197 176.300 -0.024 0.000 0.990 6 D CA 1.502 55.500 54.000 -0.004 0.000 0.826 6 D CB -0.361 40.448 40.800 0.015 0.000 0.971 6 D HN 0.425 nan 8.370 nan 0.000 0.453 7 K N -0.068 120.317 120.400 -0.024 0.000 2.059 7 K HA -0.171 4.149 4.320 -0.001 0.000 0.212 7 K C 2.193 178.756 176.600 -0.061 0.000 1.050 7 K CA 1.906 58.164 56.287 -0.048 0.000 0.927 7 K CB -0.356 32.127 32.500 -0.028 0.000 0.714 7 K HN 0.156 nan 8.250 nan 0.000 0.447 8 T N -0.047 114.485 114.554 -0.037 0.000 2.857 8 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 8 T C 1.693 176.377 174.700 -0.028 0.000 1.048 8 T CA 1.270 63.352 62.100 -0.030 0.000 1.139 8 T CB -0.163 68.694 68.868 -0.018 0.000 0.874 8 T HN 0.080 nan 8.240 nan 0.000 0.455 9 N N 0.865 119.550 118.700 -0.026 0.000 2.223 9 N HA -0.025 4.714 4.740 -0.001 0.000 0.185 9 N C 1.895 177.391 175.510 -0.023 0.000 1.016 9 N CA 1.086 54.127 53.050 -0.015 0.000 0.863 9 N CB -0.554 37.926 38.487 -0.011 0.000 0.983 9 N HN 0.334 nan 8.380 nan 0.000 0.429 10 V N 0.977 120.842 119.914 -0.082 0.000 2.323 10 V HA -0.154 3.966 4.120 -0.001 0.000 0.244 10 V C 2.115 178.137 176.094 -0.119 0.000 1.041 10 V CA 1.380 63.574 62.300 -0.176 0.000 1.025 10 V CB -0.326 31.242 31.823 -0.424 0.000 0.656 10 V HN 0.211 nan 8.190 nan 0.000 0.451 11 K N 0.447 120.786 120.400 -0.101 0.000 2.032 11 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 11 K C 2.299 178.926 176.600 0.044 0.000 1.048 11 K CA 1.699 57.969 56.287 -0.029 0.000 0.927 11 K CB -0.582 31.895 32.500 -0.038 0.000 0.712 11 K HN 0.464 nan 8.250 nan 0.000 0.441 12 A N 1.288 124.125 122.820 0.028 0.000 1.851 12 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 12 A C 2.392 180.024 177.584 0.081 0.000 1.195 12 A CA 2.232 54.295 52.037 0.043 0.000 0.622 12 A CB -1.154 17.864 19.000 0.029 0.000 0.831 12 A HN 0.365 nan 8.150 nan 0.000 0.444 13 A N -1.848 121.035 122.820 0.106 0.000 1.883 13 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 13 A C 2.185 179.907 177.584 0.229 0.000 1.186 13 A CA 1.446 53.582 52.037 0.164 0.000 0.624 13 A CB -1.004 18.111 19.000 0.192 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.444 14 W N 0.436 121.727 121.300 -0.014 0.000 2.402 14 W HA -0.124 4.536 4.660 -0.000 0.000 0.286 14 W C 2.186 178.698 176.519 -0.012 0.000 1.221 14 W CA 1.016 58.354 57.345 -0.012 0.000 1.257 14 W CB -0.193 29.229 29.460 -0.065 0.000 1.120 14 W HN 0.446 nan 8.180 nan 0.000 0.551 15 G N 0.876 109.735 108.800 0.098 0.000 2.440 15 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 15 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 15 G C 1.555 176.421 174.900 -0.057 0.000 1.154 15 G CA 0.828 45.928 45.100 0.000 0.000 0.767 15 G HN 0.031 nan 8.290 nan 0.000 0.552 16 K N 0.470 120.861 120.400 -0.014 0.000 2.026 16 K HA 0.019 4.339 4.320 -0.001 0.000 0.208 16 K C 2.631 179.194 176.600 -0.061 0.000 1.048 16 K CA 0.611 56.894 56.287 -0.006 0.000 0.929 16 K CB -1.237 31.297 32.500 0.057 0.000 0.713 16 K HN 0.239 nan 8.250 nan 0.000 0.439 17 V N 0.856 120.691 119.914 -0.132 0.000 2.278 17 V HA -0.278 3.842 4.120 -0.001 0.000 0.251 17 V C 1.779 177.622 176.094 -0.418 0.000 1.062 17 V CA 1.982 64.105 62.300 -0.297 0.000 1.038 17 V CB -1.353 30.070 31.823 -0.667 0.000 0.646 17 V HN 0.635 nan 8.190 nan 0.000 0.447 18 G N -0.297 108.254 108.800 -0.415 0.000 2.602 18 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.306 18 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.306 18 G C 1.021 175.650 174.900 -0.452 0.000 1.301 18 G CA 0.625 45.505 45.100 -0.367 0.000 0.974 18 G HN 1.320 nan 8.290 nan 0.000 0.547 19 A N -1.311 121.237 122.820 -0.453 0.000 2.272 19 A HA 0.022 4.342 4.320 -0.001 0.000 0.213 19 A C 1.748 178.988 177.584 -0.574 0.000 1.183 19 A CA 2.197 53.955 52.037 -0.466 0.000 0.719 19 A CB -0.538 18.202 19.000 -0.433 0.000 0.771 19 A HN 0.712 nan 8.150 nan 0.000 0.484 20 H N -1.171 117.594 119.070 -0.510 0.000 2.553 20 H HA 0.294 4.849 4.556 -0.001 0.000 0.265 20 H C 2.309 177.127 175.328 -0.850 0.000 0.964 20 H CA 0.510 56.113 56.048 -0.741 0.000 1.156 20 H CB -0.301 28.775 29.762 -1.143 0.000 1.411 20 H HN 0.536 nan 8.280 nan 0.000 0.558 21 A N 0.947 123.410 122.820 -0.596 0.000 1.940 21 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 21 A C 2.773 180.244 177.584 -0.188 0.000 1.190 21 A CA 1.989 53.740 52.037 -0.476 0.000 0.647 21 A CB -1.188 17.548 19.000 -0.440 0.000 0.821 21 A HN 0.471 nan 8.150 nan 0.000 0.457 22 G N -0.046 108.666 108.800 -0.146 0.000 2.408 22 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 22 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 22 G C 1.410 176.307 174.900 -0.005 0.000 1.150 22 G CA 1.222 46.297 45.100 -0.041 0.000 0.776 22 G HN 0.855 nan 8.290 nan 0.000 0.542 23 E N -1.082 119.095 120.200 -0.039 0.000 2.216 23 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 23 E C 1.960 178.661 176.600 0.168 0.000 0.988 23 E CA 0.433 56.860 56.400 0.045 0.000 0.834 23 E CB -0.364 29.356 29.700 0.032 0.000 0.772 23 E HN 0.373 nan 8.360 nan 0.000 0.479 24 Y N 1.438 121.683 120.300 -0.092 0.000 2.263 24 Y HA 0.143 4.692 4.550 -0.001 0.000 0.292 24 Y C 2.657 178.554 175.900 -0.004 0.000 1.130 24 Y CA 0.910 58.951 58.100 -0.098 0.000 1.179 24 Y CB -1.038 37.333 38.460 -0.148 0.000 0.998 24 Y HN 0.255 nan 8.280 nan 0.000 0.532 25 G N -0.475 108.441 108.800 0.193 0.000 2.422 25 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 25 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 25 G C 1.917 176.879 174.900 0.103 0.000 1.146 25 G CA 1.005 46.194 45.100 0.148 0.000 0.769 25 G HN 0.434 nan 8.290 nan 0.000 0.547 26 A N 0.461 123.344 122.820 0.104 0.000 1.968 26 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 26 A C 2.109 179.745 177.584 0.087 0.000 1.169 26 A CA 1.820 53.916 52.037 0.099 0.000 0.638 26 A CB -0.324 18.733 19.000 0.095 0.000 0.812 26 A HN 0.458 nan 8.150 nan 0.000 0.446 27 E N -0.029 120.227 120.200 0.093 0.000 2.106 27 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 27 E C 2.124 178.736 176.600 0.019 0.000 0.984 27 E CA 0.856 57.301 56.400 0.074 0.000 0.806 27 E CB -0.202 29.552 29.700 0.091 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 1.241 124.067 122.820 0.010 0.000 1.877 28 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 28 A C 2.205 179.719 177.584 -0.116 0.000 1.186 28 A CA 1.084 53.099 52.037 -0.037 0.000 0.620 28 A CB -0.756 18.241 19.000 -0.004 0.000 0.822 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.721 120.412 121.223 -0.150 0.000 2.013 29 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 29 L C 2.741 179.322 176.870 -0.481 0.000 1.073 29 L CA 2.148 56.744 54.840 -0.407 0.000 0.753 29 L CB -0.503 41.414 42.059 -0.237 0.000 0.890 29 L HN 0.679 nan 8.230 nan 0.000 0.432 30 E N 0.185 120.329 120.200 -0.094 0.000 2.077 30 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 30 E C 2.322 178.930 176.600 0.013 0.000 0.989 30 E CA 1.147 57.593 56.400 0.077 0.000 0.800 30 E CB 0.054 29.834 29.700 0.134 0.000 0.746 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 R N 0.008 120.481 120.500 -0.046 0.000 2.081 31 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 31 R C 2.591 178.861 176.300 -0.050 0.000 1.131 31 R CA 1.740 57.809 56.100 -0.053 0.000 0.960 31 R CB -0.420 29.841 30.300 -0.064 0.000 0.856 31 R HN 0.372 nan 8.270 nan 0.000 0.436 32 M N 0.171 119.726 119.600 -0.075 0.000 2.086 32 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 32 M C 1.457 177.813 176.300 0.093 0.000 1.067 32 M CA 1.799 57.130 55.300 0.053 0.000 1.116 32 M CB -0.050 32.452 32.600 -0.164 0.000 1.348 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.601 120.602 119.950 0.085 0.000 2.216 33 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 33 F C 2.125 177.948 175.800 0.038 0.000 1.085 33 F CA 1.044 59.085 58.000 0.067 0.000 1.326 33 F CB -0.972 38.042 39.000 0.024 0.000 1.027 33 F HN 0.181 nan 8.300 nan 0.000 0.497 34 L N -1.433 119.885 121.223 0.157 0.000 2.084 34 L HA -0.105 4.234 4.340 -0.001 0.000 0.202 34 L C 2.340 179.162 176.870 -0.080 0.000 1.074 34 L CA 1.280 56.143 54.840 0.039 0.000 0.757 34 L CB -1.021 41.037 42.059 -0.001 0.000 0.918 34 L HN 0.030 nan 8.230 nan 0.000 0.444 35 S N -0.563 114.988 115.700 -0.247 0.000 2.414 35 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 35 S C 0.293 174.438 174.600 -0.759 0.000 1.022 35 S CA 0.789 58.618 58.200 -0.617 0.000 0.958 35 S CB -0.018 62.577 63.200 -1.009 0.000 0.797 35 S HN 0.193 nan 8.310 nan 0.000 0.493 36 F N 0.618 120.634 119.950 0.109 0.000 2.550 36 F HA 0.409 4.936 4.527 -0.001 0.000 0.348 36 F C -2.408 173.495 175.800 0.171 0.000 1.219 36 F CA -2.577 55.502 58.000 0.131 0.000 1.203 36 F CB 0.939 40.015 39.000 0.127 0.000 1.436 36 F HN -0.084 nan 8.300 nan 0.000 0.541 37 P HA -0.153 nan 4.420 nan 0.000 0.221 37 P C 1.667 179.110 177.300 0.239 0.000 1.145 37 P CA 1.586 64.820 63.100 0.223 0.000 0.795 37 P CB -0.074 31.708 31.700 0.137 0.000 0.775 38 T N -3.692 111.014 114.554 0.254 0.000 2.915 38 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 38 T C 1.695 176.584 174.700 0.314 0.000 1.071 38 T CA 1.786 64.026 62.100 0.233 0.000 1.132 38 T CB -1.775 67.222 68.868 0.214 0.000 0.878 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N -0.039 114.747 114.554 0.386 0.000 3.098 39 T HA 0.079 4.429 4.350 -0.001 0.000 0.266 39 T C 1.665 176.733 174.700 0.613 0.000 1.145 39 T CA 0.357 62.750 62.100 0.488 0.000 1.092 39 T CB -0.420 68.684 68.868 0.394 0.000 0.908 39 T HN 0.424 nan 8.240 nan 0.000 0.526 40 K N 1.349 122.005 120.400 0.426 0.000 2.296 40 K HA -0.009 4.310 4.320 -0.001 0.000 0.200 40 K C 2.405 179.109 176.600 0.173 0.000 1.048 40 K CA 1.376 57.809 56.287 0.244 0.000 0.966 40 K CB -0.412 32.133 32.500 0.075 0.000 0.754 40 K HN 0.649 nan 8.250 nan 0.000 0.466 41 T N -1.565 113.074 114.554 0.142 0.000 3.139 41 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 41 T C 1.271 175.864 174.700 -0.178 0.000 1.164 41 T CA 0.866 62.940 62.100 -0.043 0.000 1.075 41 T CB -0.317 68.473 68.868 -0.130 0.000 0.904 41 T HN 0.186 nan 8.240 nan 0.000 0.540 42 Y N -0.411 119.881 120.300 -0.014 0.000 2.458 42 Y HA 0.450 4.999 4.550 -0.000 0.000 0.254 42 Y C 0.345 175.869 175.900 -0.627 0.000 1.120 42 Y CA -0.974 56.969 58.100 -0.262 0.000 1.282 42 Y CB 0.607 38.889 38.460 -0.298 0.000 1.109 42 Y HN 0.241 nan 8.280 nan 0.000 0.526 43 F N 0.671 120.542 119.950 -0.133 0.000 2.577 43 F HA 0.347 4.873 4.527 -0.000 0.000 0.342 43 F C -1.945 173.625 175.800 -0.383 0.000 1.479 43 F CA -2.092 55.580 58.000 -0.546 0.000 1.110 43 F CB 0.772 39.277 39.000 -0.825 0.000 1.306 43 F HN -0.123 nan 8.300 nan 0.000 0.554 44 P HA -0.150 nan 4.420 nan 0.000 0.220 44 P C 1.051 178.410 177.300 0.099 0.000 1.152 44 P CA 1.456 64.581 63.100 0.042 0.000 0.812 44 P CB -0.086 31.662 31.700 0.079 0.000 0.792 45 H N -2.603 116.559 119.070 0.155 0.000 2.555 45 H HA 0.251 4.806 4.556 -0.001 0.000 0.283 45 H C -0.368 175.161 175.328 0.335 0.000 1.037 45 H CA -0.461 55.703 56.048 0.194 0.000 1.169 45 H CB -0.876 28.994 29.762 0.179 0.000 1.375 45 H HN 0.034 nan 8.280 nan 0.000 0.582 46 F N 1.884 121.680 119.950 -0.257 0.000 2.480 46 F HA 0.214 4.741 4.527 -0.001 0.000 0.329 46 F C -0.016 175.704 175.800 -0.133 0.000 1.091 46 F CA -1.770 56.112 58.000 -0.195 0.000 0.972 46 F CB 1.920 40.771 39.000 -0.249 0.000 1.150 46 F HN 0.010 nan 8.300 nan 0.000 0.467 47 D N 3.384 123.763 120.400 -0.035 0.000 2.441 47 D HA 0.193 4.833 4.640 -0.001 0.000 0.221 47 D C 0.173 176.458 176.300 -0.025 0.000 1.156 47 D CA -0.148 53.833 54.000 -0.033 0.000 0.896 47 D CB 0.443 41.210 40.800 -0.055 0.000 1.028 47 D HN 0.220 nan 8.370 nan 0.000 0.509 48 L N 2.829 124.030 121.223 -0.037 0.000 2.693 48 L HA 0.112 4.451 4.340 -0.001 0.000 0.242 48 L C 0.817 177.695 176.870 0.014 0.000 1.157 48 L CA 0.141 54.943 54.840 -0.063 0.000 0.929 48 L CB -1.918 39.986 42.059 -0.258 0.000 1.103 48 L HN 0.404 nan 8.230 nan 0.000 0.430 49 S N -2.595 113.117 115.700 0.020 0.000 2.580 49 S HA -0.050 4.420 4.470 -0.001 0.000 0.266 49 S C 1.471 176.132 174.600 0.102 0.000 1.354 49 S CA -0.071 58.161 58.200 0.054 0.000 1.008 49 S CB 0.499 63.717 63.200 0.031 0.000 0.898 49 S HN 0.522 nan 8.310 nan 0.000 0.555 50 H N 1.940 121.026 119.070 0.026 0.000 2.472 50 H HA -0.144 4.412 4.556 -0.001 0.000 0.295 50 H C 1.719 177.067 175.328 0.034 0.000 1.051 50 H CA 1.537 57.606 56.048 0.035 0.000 1.138 50 H CB -0.977 28.800 29.762 0.024 0.000 1.404 50 H HN 0.800 nan 8.280 nan 0.000 0.603 51 G N 1.060 109.611 108.800 -0.416 0.000 3.356 51 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.239 51 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.239 51 G C -0.042 174.764 174.900 -0.157 0.000 1.252 51 G CA 0.389 45.253 45.100 -0.394 0.000 1.611 51 G HN 0.401 nan 8.290 nan 0.000 0.580 52 S N 0.098 115.743 115.700 -0.091 0.000 2.481 52 S HA 0.442 4.911 4.470 -0.001 0.000 0.276 52 S C 1.726 176.289 174.600 -0.061 0.000 1.247 52 S CA 0.111 58.275 58.200 -0.060 0.000 1.053 52 S CB 1.136 64.317 63.200 -0.032 0.000 0.925 52 S HN 0.519 nan 8.310 nan 0.000 0.491 53 A N 4.707 127.484 122.820 -0.072 0.000 1.972 53 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 53 A C 2.134 179.673 177.584 -0.076 0.000 1.169 53 A CA 1.606 53.606 52.037 -0.062 0.000 0.635 53 A CB -0.620 18.344 19.000 -0.060 0.000 0.810 53 A HN 0.934 nan 8.150 nan 0.000 0.446 54 Q N -0.715 118.990 119.800 -0.159 0.000 2.079 54 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 54 Q C 2.133 178.067 176.000 -0.111 0.000 0.974 54 Q CA 1.595 57.210 55.803 -0.314 0.000 0.840 54 Q CB -0.277 28.014 28.738 -0.745 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 0.896 120.820 119.914 0.016 0.000 2.307 55 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 55 V C 2.002 178.202 176.094 0.178 0.000 1.045 55 V CA 1.842 64.268 62.300 0.209 0.000 1.024 55 V CB -0.366 31.573 31.823 0.194 0.000 0.651 55 V HN 0.237 nan 8.190 nan 0.000 0.449 56 K N 0.387 120.840 120.400 0.088 0.000 2.063 56 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 56 K C 2.144 178.797 176.600 0.089 0.000 1.048 56 K CA 1.555 57.884 56.287 0.070 0.000 0.928 56 K CB -0.784 31.729 32.500 0.022 0.000 0.713 56 K HN 0.537 nan 8.250 nan 0.000 0.442 57 G N -0.975 107.879 108.800 0.089 0.000 2.422 57 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 57 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 57 G C 1.264 176.275 174.900 0.186 0.000 1.140 57 G CA 0.886 46.049 45.100 0.105 0.000 0.775 57 G HN 0.331 nan 8.290 nan 0.000 0.545 58 H N 0.277 119.449 119.070 0.170 0.000 2.448 58 H HA 0.119 4.674 4.556 -0.000 0.000 0.292 58 H C 2.668 178.102 175.328 0.176 0.000 1.035 58 H CA 1.231 57.425 56.048 0.243 0.000 1.349 58 H CB -0.201 29.811 29.762 0.417 0.000 1.425 58 H HN 0.229 nan 8.280 nan 0.000 0.539 59 G N 0.533 109.441 108.800 0.180 0.000 2.448 59 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 59 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 59 G C 1.760 176.701 174.900 0.069 0.000 1.127 59 G CA 0.422 45.586 45.100 0.107 0.000 0.766 59 G HN 0.228 nan 8.290 nan 0.000 0.552 60 K N 1.147 121.583 120.400 0.059 0.000 2.057 60 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 60 K C 2.567 179.187 176.600 0.033 0.000 1.050 60 K CA 1.064 57.377 56.287 0.043 0.000 0.935 60 K CB -0.194 32.329 32.500 0.039 0.000 0.715 60 K HN 0.336 nan 8.250 nan 0.000 0.439 61 K N 0.349 120.743 120.400 -0.010 0.000 2.097 61 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 61 K C 2.192 178.776 176.600 -0.027 0.000 1.049 61 K CA 1.103 57.367 56.287 -0.038 0.000 0.933 61 K CB -0.432 31.993 32.500 -0.126 0.000 0.717 61 K HN -0.071 nan 8.250 nan 0.000 0.442 62 V N 2.196 122.077 119.914 -0.055 0.000 2.307 62 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 62 V C 2.675 178.839 176.094 0.117 0.000 1.045 62 V CA 2.004 64.319 62.300 0.026 0.000 1.024 62 V CB -0.836 31.008 31.823 0.035 0.000 0.651 62 V HN 0.386 nan 8.190 nan 0.000 0.449 63 A N -0.026 122.887 122.820 0.155 0.000 1.917 63 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 63 A C 1.973 179.733 177.584 0.293 0.000 1.182 63 A CA 2.250 54.456 52.037 0.281 0.000 0.633 63 A CB -0.687 18.426 19.000 0.188 0.000 0.819 63 A HN 0.552 nan 8.150 nan 0.000 0.448 64 D N -0.245 120.258 120.400 0.172 0.000 2.178 64 D HA 0.028 4.668 4.640 -0.001 0.000 0.202 64 D C 2.192 178.580 176.300 0.147 0.000 0.974 64 D CA 1.264 55.358 54.000 0.156 0.000 0.841 64 D CB -0.346 40.512 40.800 0.097 0.000 0.953 64 D HN 0.440 nan 8.370 nan 0.000 0.478 65 A N 0.727 123.618 122.820 0.120 0.000 1.873 65 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 65 A C 2.352 179.990 177.584 0.089 0.000 1.186 65 A CA 0.809 52.902 52.037 0.093 0.000 0.616 65 A CB -0.750 18.299 19.000 0.081 0.000 0.823 65 A HN 0.193 nan 8.150 nan 0.000 0.442 66 L N -0.766 120.515 121.223 0.097 0.000 2.083 66 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 66 L C 2.781 179.627 176.870 -0.040 0.000 1.083 66 L CA 1.763 56.605 54.840 0.002 0.000 0.752 66 L CB -1.002 41.017 42.059 -0.067 0.000 0.899 66 L HN 0.350 nan 8.230 nan 0.000 0.433 67 T N -0.633 114.045 114.554 0.208 0.000 2.720 67 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 67 T C 1.771 176.562 174.700 0.152 0.000 1.037 67 T CA 1.692 63.986 62.100 0.324 0.000 1.144 67 T CB -0.338 68.788 68.868 0.431 0.000 0.864 67 T HN 0.397 nan 8.240 nan 0.000 0.444 68 N N 0.781 119.573 118.700 0.152 0.000 2.188 68 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 68 N C 2.147 177.770 175.510 0.187 0.000 1.018 68 N CA 1.179 54.337 53.050 0.181 0.000 0.858 68 N CB -0.148 38.429 38.487 0.149 0.000 0.989 68 N HN 0.373 nan 8.380 nan 0.000 0.426 69 A N 0.896 123.794 122.820 0.130 0.000 1.908 69 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 69 A C 2.464 180.164 177.584 0.194 0.000 1.181 69 A CA 1.240 53.371 52.037 0.157 0.000 0.627 69 A CB -0.819 18.256 19.000 0.125 0.000 0.818 69 A HN 0.209 nan 8.150 nan 0.000 0.445 70 V N -0.341 119.617 119.914 0.074 0.000 2.307 70 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 70 V C 3.042 179.098 176.094 -0.063 0.000 1.045 70 V CA 1.864 64.088 62.300 -0.125 0.000 1.024 70 V CB -0.988 30.611 31.823 -0.373 0.000 0.651 70 V HN 0.616 nan 8.190 nan 0.000 0.449 71 A N -1.439 121.364 122.820 -0.028 0.000 2.024 71 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 71 A C 1.596 178.976 177.584 -0.342 0.000 1.164 71 A CA 1.507 53.459 52.037 -0.142 0.000 0.643 71 A CB -0.475 18.463 19.000 -0.103 0.000 0.806 71 A HN 0.738 nan 8.150 nan 0.000 0.451 72 H N -1.476 117.606 119.070 0.020 0.000 2.528 72 H HA 0.199 4.754 4.556 -0.000 0.000 0.256 72 H C 1.201 176.547 175.328 0.029 0.000 1.204 72 H CA 0.133 56.193 56.048 0.020 0.000 0.955 72 H CB 0.320 30.093 29.762 0.019 0.000 1.817 72 H HN 0.215 nan 8.280 nan 0.000 0.579 73 V N 0.595 120.556 119.914 0.078 0.000 2.636 73 V HA -0.217 3.903 4.120 -0.001 0.000 0.258 73 V C 1.283 177.425 176.094 0.080 0.000 1.092 73 V CA 2.034 64.391 62.300 0.095 0.000 1.110 73 V CB 0.021 31.857 31.823 0.022 0.000 0.685 73 V HN 0.437 nan 8.190 nan 0.000 0.481 74 D N -0.898 119.539 120.400 0.061 0.000 2.349 74 D HA 0.084 4.724 4.640 -0.001 0.000 0.214 74 D C 0.429 176.762 176.300 0.055 0.000 1.063 74 D CA 0.483 54.512 54.000 0.048 0.000 0.847 74 D CB 0.469 41.287 40.800 0.030 0.000 0.933 74 D HN 0.515 nan 8.370 nan 0.000 0.513 75 D N -0.368 120.080 120.400 0.079 0.000 2.996 75 D HA 0.132 4.772 4.640 -0.001 0.000 0.343 75 D C 1.476 177.803 176.300 0.046 0.000 1.574 75 D CA -0.081 53.955 54.000 0.059 0.000 0.773 75 D CB 0.044 40.889 40.800 0.074 0.000 1.241 75 D HN -0.137 nan 8.370 nan 0.000 0.469 76 M N 0.112 119.740 119.600 0.047 0.000 2.108 76 M HA -0.098 4.382 4.480 -0.001 0.000 0.257 76 M C -0.911 175.375 176.300 -0.023 0.000 1.071 76 M CA 2.018 57.330 55.300 0.020 0.000 1.093 76 M CB -0.963 31.638 32.600 0.001 0.000 1.345 76 M HN 0.110 nan 8.290 nan 0.000 0.403 77 P HA -0.214 nan 4.420 nan 0.000 0.212 77 P C 1.055 178.326 177.300 -0.049 0.000 1.178 77 P CA 1.409 64.482 63.100 -0.045 0.000 0.915 77 P CB -0.357 31.321 31.700 -0.037 0.000 0.788 78 N N -0.539 118.135 118.700 -0.044 0.000 2.104 78 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 78 N C 1.578 177.040 175.510 -0.080 0.000 1.024 78 N CA 1.795 54.811 53.050 -0.056 0.000 0.853 78 N CB -0.472 37.986 38.487 -0.049 0.000 1.008 78 N HN -0.005 nan 8.380 nan 0.000 0.424 79 A N 1.203 123.966 122.820 -0.096 0.000 1.845 79 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 79 A C 1.965 179.502 177.584 -0.077 0.000 1.195 79 A CA 0.916 52.871 52.037 -0.137 0.000 0.616 79 A CB -0.713 18.201 19.000 -0.144 0.000 0.832 79 A HN 0.269 nan 8.150 nan 0.000 0.443 80 L N 1.573 122.765 121.223 -0.050 0.000 2.622 80 L HA -0.076 4.263 4.340 -0.001 0.000 0.233 80 L C 2.614 179.462 176.870 -0.036 0.000 1.156 80 L CA 1.564 56.383 54.840 -0.035 0.000 0.866 80 L CB -1.446 40.585 42.059 -0.047 0.000 0.980 80 L HN 0.665 nan 8.230 nan 0.000 0.448 81 S N 0.293 115.963 115.700 -0.051 0.000 2.426 81 S HA -0.409 4.061 4.470 -0.001 0.000 0.259 81 S C 2.156 176.726 174.600 -0.051 0.000 1.096 81 S CA 1.820 59.986 58.200 -0.057 0.000 1.219 81 S CB -1.003 62.161 63.200 -0.059 0.000 1.124 81 S HN 0.425 nan 8.310 nan 0.000 0.436 82 A N 2.114 124.913 122.820 -0.034 0.000 1.865 82 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 82 A C 2.466 180.055 177.584 0.008 0.000 1.191 82 A CA 1.726 53.750 52.037 -0.022 0.000 0.623 82 A CB -1.044 17.951 19.000 -0.009 0.000 0.826 82 A HN 0.569 nan 8.150 nan 0.000 0.444 83 L N 0.021 121.273 121.223 0.049 0.000 2.189 83 L HA -0.211 4.129 4.340 -0.001 0.000 0.214 83 L C 2.745 179.734 176.870 0.198 0.000 1.097 83 L CA 1.348 56.282 54.840 0.157 0.000 0.764 83 L CB -0.375 41.779 42.059 0.159 0.000 0.900 83 L HN 0.377 nan 8.230 nan 0.000 0.436 84 S N -0.565 115.160 115.700 0.043 0.000 2.371 84 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 84 S C 1.490 176.059 174.600 -0.051 0.000 1.029 84 S CA 1.186 59.372 58.200 -0.024 0.000 0.978 84 S CB -0.176 62.967 63.200 -0.094 0.000 0.833 84 S HN 0.485 nan 8.310 nan 0.000 0.466 85 D N 1.456 121.792 120.400 -0.107 0.000 2.123 85 D HA -0.042 4.598 4.640 -0.001 0.000 0.200 85 D C 2.018 178.295 176.300 -0.039 0.000 0.976 85 D CA 0.574 54.458 54.000 -0.193 0.000 0.831 85 D CB -0.460 40.193 40.800 -0.245 0.000 0.974 85 D HN 0.232 nan 8.370 nan 0.000 0.469 86 L N 0.909 122.126 121.223 -0.010 0.000 1.990 86 L HA -0.233 4.106 4.340 -0.001 0.000 0.213 86 L C 2.089 178.942 176.870 -0.029 0.000 1.072 86 L CA 2.028 56.849 54.840 -0.031 0.000 0.755 86 L CB -0.686 41.328 42.059 -0.073 0.000 0.889 86 L HN 0.009 nan 8.230 nan 0.000 0.432 87 H N -0.860 118.249 119.070 0.065 0.000 2.317 87 H HA 0.116 4.671 4.556 -0.001 0.000 0.304 87 H C 2.133 177.509 175.328 0.081 0.000 1.067 87 H CA 1.488 57.611 56.048 0.124 0.000 1.352 87 H CB -0.335 29.573 29.762 0.244 0.000 1.398 87 H HN 0.514 nan 8.280 nan 0.000 0.510 88 A N 0.411 123.274 122.820 0.072 0.000 1.841 88 A HA -0.168 4.152 4.320 -0.001 0.000 0.214 88 A C 1.876 179.407 177.584 -0.089 0.000 1.195 88 A CA 1.675 53.538 52.037 -0.290 0.000 0.611 88 A CB -0.663 18.077 19.000 -0.433 0.000 0.835 88 A HN 0.503 nan 8.150 nan 0.000 0.443 89 H N -1.349 117.639 119.070 -0.137 0.000 2.306 89 H HA 0.024 4.580 4.556 -0.001 0.000 0.307 89 H C 2.175 177.504 175.328 0.000 0.000 1.061 89 H CA 1.037 57.051 56.048 -0.056 0.000 1.359 89 H CB 0.003 29.736 29.762 -0.050 0.000 1.407 89 H HN 0.314 nan 8.280 nan 0.000 0.517 90 K N 1.023 121.508 120.400 0.141 0.000 1.978 90 K HA -0.127 4.193 4.320 -0.001 0.000 0.214 90 K C 2.079 178.720 176.600 0.068 0.000 1.049 90 K CA 1.301 57.632 56.287 0.073 0.000 0.939 90 K CB -0.169 32.348 32.500 0.027 0.000 0.721 90 K HN 0.128 nan 8.250 nan 0.000 0.441 91 L N 1.049 122.318 121.223 0.077 0.000 2.509 91 L HA 0.068 4.408 4.340 -0.001 0.000 0.222 91 L C 0.125 177.136 176.870 0.235 0.000 1.123 91 L CA 0.056 54.968 54.840 0.121 0.000 0.856 91 L CB -0.228 41.878 42.059 0.079 0.000 0.985 91 L HN 0.252 nan 8.230 nan 0.000 0.456 92 R N -0.533 120.110 120.500 0.238 0.000 3.022 92 R HA -0.155 4.184 4.340 -0.001 0.000 0.248 92 R C -0.806 175.778 176.300 0.474 0.000 0.874 92 R CA -0.175 56.135 56.100 0.350 0.000 0.626 92 R CB -2.740 27.723 30.300 0.271 0.000 1.255 92 R HN 0.080 nan 8.270 nan 0.000 0.496 93 V N 2.087 122.285 119.914 0.473 0.000 2.555 93 V HA 0.021 4.141 4.120 -0.001 0.000 0.286 93 V C 1.097 177.439 176.094 0.412 0.000 1.044 93 V CA -0.120 62.369 62.300 0.315 0.000 1.026 93 V CB 1.350 33.268 31.823 0.158 0.000 0.981 93 V HN 0.406 nan 8.190 nan 0.000 0.480 94 D N 7.321 127.896 120.400 0.291 0.000 2.412 94 D HA 0.052 4.692 4.640 -0.001 0.000 0.257 94 D C -1.392 175.078 176.300 0.283 0.000 1.217 94 D CA -1.502 52.641 54.000 0.237 0.000 0.897 94 D CB 1.745 42.700 40.800 0.259 0.000 1.132 94 D HN 0.247 nan 8.370 nan 0.000 0.493 95 P HA -0.155 nan 4.420 nan 0.000 0.217 95 P C 1.502 178.994 177.300 0.320 0.000 1.151 95 P CA 0.905 64.196 63.100 0.317 0.000 0.849 95 P CB -0.099 31.662 31.700 0.101 0.000 0.787 96 W N 0.810 122.157 121.300 0.078 0.000 2.392 96 W HA -0.123 4.537 4.660 -0.000 0.000 0.279 96 W C 1.210 177.721 176.519 -0.013 0.000 1.225 96 W CA 1.402 58.761 57.345 0.023 0.000 1.233 96 W CB -0.750 28.706 29.460 -0.007 0.000 1.122 96 W HN 0.073 nan 8.180 nan 0.000 0.561 97 N N -0.589 118.170 118.700 0.097 0.000 2.396 97 N HA -0.150 4.589 4.740 -0.001 0.000 0.180 97 N C 1.437 176.783 175.510 -0.273 0.000 1.028 97 N CA 0.913 53.894 53.050 -0.115 0.000 0.893 97 N CB -0.557 37.825 38.487 -0.176 0.000 0.967 97 N HN -0.026 nan 8.380 nan 0.000 0.440 98 F N 1.581 121.433 119.950 -0.163 0.000 2.293 98 F HA -0.009 4.518 4.527 -0.001 0.000 0.300 98 F C 2.152 177.811 175.800 -0.234 0.000 1.086 98 F CA 0.885 58.778 58.000 -0.177 0.000 1.375 98 F CB 0.070 38.978 39.000 -0.153 0.000 1.045 98 F HN -0.085 nan 8.300 nan 0.000 0.516 99 K N 0.202 120.480 120.400 -0.204 0.000 2.057 99 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 99 K C 1.980 178.379 176.600 -0.336 0.000 1.050 99 K CA 1.154 57.231 56.287 -0.351 0.000 0.935 99 K CB -0.375 31.691 32.500 -0.723 0.000 0.715 99 K HN 0.298 nan 8.250 nan 0.000 0.439 100 L N 0.682 121.640 121.223 -0.442 0.000 2.141 100 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 100 L C 2.393 179.137 176.870 -0.211 0.000 1.094 100 L CA 0.458 54.981 54.840 -0.529 0.000 0.763 100 L CB -0.419 41.184 42.059 -0.760 0.000 0.908 100 L HN 0.153 nan 8.230 nan 0.000 0.437 101 L N -0.604 120.513 121.223 -0.178 0.000 2.095 101 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 101 L C 2.563 179.404 176.870 -0.048 0.000 1.080 101 L CA 1.584 56.356 54.840 -0.113 0.000 0.759 101 L CB -0.510 41.447 42.059 -0.169 0.000 0.914 101 L HN 0.026 nan 8.230 nan 0.000 0.439 102 S N -1.184 114.491 115.700 -0.042 0.000 2.383 102 S HA -0.268 4.202 4.470 -0.001 0.000 0.229 102 S C 1.928 176.559 174.600 0.052 0.000 1.030 102 S CA 1.508 59.710 58.200 0.004 0.000 1.002 102 S CB -0.578 62.615 63.200 -0.011 0.000 0.829 102 S HN 0.766 nan 8.310 nan 0.000 0.467 103 H N 0.443 119.493 119.070 -0.033 0.000 2.363 103 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 103 H C 2.056 177.415 175.328 0.051 0.000 1.074 103 H CA 1.688 57.749 56.048 0.021 0.000 1.354 103 H CB -0.746 29.023 29.762 0.012 0.000 1.397 103 H HN 0.355 nan 8.280 nan 0.000 0.516 104 C N 0.190 119.419 119.300 -0.118 0.000 2.432 104 C HA -0.010 4.450 4.460 -0.001 0.000 0.280 104 C C 2.921 177.828 174.990 -0.139 0.000 1.353 104 C CA 0.661 59.580 59.018 -0.166 0.000 1.766 104 C CB -1.146 26.595 27.740 0.000 0.000 1.924 104 C HN 0.560 nan 8.230 nan 0.000 0.509 105 L N 0.023 121.209 121.223 -0.061 0.000 2.093 105 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 105 L C 2.492 179.351 176.870 -0.018 0.000 1.085 105 L CA 1.318 56.161 54.840 0.005 0.000 0.755 105 L CB -0.332 41.771 42.059 0.073 0.000 0.904 105 L HN 0.370 nan 8.230 nan 0.000 0.435 106 L N -1.620 119.575 121.223 -0.048 0.000 2.109 106 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 106 L C 2.435 179.104 176.870 -0.335 0.000 1.086 106 L CA 0.578 55.370 54.840 -0.079 0.000 0.760 106 L CB -0.364 41.729 42.059 0.057 0.000 0.910 106 L HN 0.036 nan 8.230 nan 0.000 0.437 107 V N -0.400 119.308 119.914 -0.344 0.000 2.295 107 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 107 V C 2.563 178.452 176.094 -0.343 0.000 1.049 107 V CA 2.391 64.463 62.300 -0.381 0.000 1.024 107 V CB -0.609 30.992 31.823 -0.369 0.000 0.648 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 T N 0.269 114.677 114.554 -0.244 0.000 2.684 108 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 108 T C 1.865 176.431 174.700 -0.223 0.000 1.036 108 T CA 1.396 63.382 62.100 -0.191 0.000 1.148 108 T CB -0.320 68.485 68.868 -0.104 0.000 0.863 108 T HN 0.137 nan 8.240 nan 0.000 0.436 109 L N 1.183 122.275 121.223 -0.219 0.000 2.046 109 L HA 0.108 4.448 4.340 -0.001 0.000 0.208 109 L C 2.764 179.431 176.870 -0.338 0.000 1.077 109 L CA 1.443 56.175 54.840 -0.180 0.000 0.747 109 L CB -1.427 40.639 42.059 0.012 0.000 0.896 109 L HN 0.265 nan 8.230 nan 0.000 0.432 110 A N -1.111 121.276 122.820 -0.723 0.000 2.067 110 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 110 A C 2.196 179.503 177.584 -0.461 0.000 1.158 110 A CA 1.337 52.819 52.037 -0.924 0.000 0.661 110 A CB -0.585 17.582 19.000 -1.389 0.000 0.801 110 A HN 0.359 nan 8.150 nan 0.000 0.452 111 A N -2.346 120.210 122.820 -0.439 0.000 2.275 111 A HA 0.212 4.531 4.320 -0.001 0.000 0.212 111 A C 1.514 178.723 177.584 -0.624 0.000 1.201 111 A CA 0.581 52.332 52.037 -0.477 0.000 0.843 111 A CB -0.309 18.377 19.000 -0.524 0.000 0.873 111 A HN 0.611 nan 8.150 nan 0.000 0.492 112 H N -2.057 116.842 119.070 -0.286 0.000 3.207 112 H HA 0.226 4.782 4.556 -0.001 0.000 0.237 112 H C -0.537 174.738 175.328 -0.089 0.000 0.959 112 H CA 0.076 55.986 56.048 -0.229 0.000 1.091 112 H CB 0.691 30.173 29.762 -0.467 0.000 1.447 112 H HN 0.219 nan 8.280 nan 0.000 0.477 113 L N 4.368 125.618 121.223 0.045 0.000 2.719 113 L HA 0.242 4.581 4.340 -0.001 0.000 0.236 113 L C -1.574 175.349 176.870 0.088 0.000 1.221 113 L CA -1.756 53.140 54.840 0.093 0.000 1.048 113 L CB 0.554 42.700 42.059 0.146 0.000 1.364 113 L HN 0.006 nan 8.230 nan 0.000 0.447 114 P HA -0.183 nan 4.420 nan 0.000 0.216 114 P C 1.415 178.768 177.300 0.088 0.000 1.150 114 P CA 1.491 64.624 63.100 0.055 0.000 0.837 114 P CB 0.651 32.361 31.700 0.016 0.000 0.786 115 A N 0.251 123.116 122.820 0.075 0.000 1.897 115 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 115 A C 2.104 179.737 177.584 0.082 0.000 1.181 115 A CA 1.624 53.701 52.037 0.068 0.000 0.620 115 A CB -0.980 18.052 19.000 0.053 0.000 0.821 115 A HN 0.117 nan 8.150 nan 0.000 0.443 116 E N -1.050 119.214 120.200 0.107 0.000 2.170 116 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 116 E C 0.540 177.221 176.600 0.136 0.000 0.981 116 E CA 0.155 56.622 56.400 0.111 0.000 0.830 116 E CB -0.297 29.478 29.700 0.125 0.000 0.775 116 E HN 0.514 nan 8.360 nan 0.000 0.470 117 F N 2.908 122.874 119.950 0.027 0.000 2.626 117 F HA 0.032 4.559 4.527 -0.001 0.000 0.374 117 F C 0.530 176.352 175.800 0.036 0.000 1.184 117 F CA -0.164 57.845 58.000 0.016 0.000 1.339 117 F CB -0.730 38.251 39.000 -0.032 0.000 1.730 117 F HN -0.176 nan 8.300 nan 0.000 0.650 118 T N 0.338 114.816 114.554 -0.127 0.000 2.816 118 T HA 0.298 4.648 4.350 -0.001 0.000 0.282 118 T C -1.495 173.084 174.700 -0.202 0.000 0.993 118 T CA -1.675 60.363 62.100 -0.103 0.000 0.994 118 T CB 1.470 70.312 68.868 -0.044 0.000 1.025 118 T HN 0.052 nan 8.240 nan 0.000 0.529 119 P HA -0.087 nan 4.420 nan 0.000 0.214 119 P C 1.727 178.958 177.300 -0.115 0.000 1.163 119 P CA 1.939 64.984 63.100 -0.093 0.000 0.889 119 P CB -0.410 31.259 31.700 -0.051 0.000 0.790 120 A N -0.751 122.018 122.820 -0.084 0.000 1.883 120 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 120 A C 2.373 179.917 177.584 -0.066 0.000 1.186 120 A CA 2.041 54.038 52.037 -0.067 0.000 0.624 120 A CB -1.748 17.226 19.000 -0.043 0.000 0.822 120 A HN 0.054 nan 8.150 nan 0.000 0.444 121 V N -0.463 119.402 119.914 -0.083 0.000 2.515 121 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 121 V C 2.362 178.410 176.094 -0.077 0.000 1.058 121 V CA 2.211 64.472 62.300 -0.064 0.000 1.064 121 V CB -1.048 30.742 31.823 -0.055 0.000 0.675 121 V HN 0.855 nan 8.190 nan 0.000 0.461 122 H N 0.328 119.161 119.070 -0.396 0.000 2.293 122 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 122 H C 2.295 177.538 175.328 -0.142 0.000 1.082 122 H CA 1.461 57.215 56.048 -0.489 0.000 1.308 122 H CB 0.069 29.360 29.762 -0.785 0.000 1.375 122 H HN 0.400 nan 8.280 nan 0.000 0.495 123 A N 0.220 122.996 122.820 -0.073 0.000 1.908 123 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 123 A C 2.605 180.198 177.584 0.015 0.000 1.181 123 A CA 1.832 53.819 52.037 -0.083 0.000 0.627 123 A CB -0.924 18.013 19.000 -0.106 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.445 124 S N -0.268 115.446 115.700 0.023 0.000 2.353 124 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 124 S C 1.853 176.523 174.600 0.117 0.000 1.035 124 S CA 1.652 59.882 58.200 0.049 0.000 1.025 124 S CB -0.502 62.712 63.200 0.022 0.000 0.902 124 S HN 0.516 nan 8.310 nan 0.000 0.440 125 L N 1.023 122.336 121.223 0.149 0.000 2.046 125 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 125 L C 2.348 179.365 176.870 0.246 0.000 1.077 125 L CA 1.596 56.578 54.840 0.236 0.000 0.747 125 L CB -0.636 41.583 42.059 0.268 0.000 0.896 125 L HN 0.323 nan 8.230 nan 0.000 0.432 126 D N 0.231 120.754 120.400 0.205 0.000 2.092 126 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 126 D C 2.155 178.506 176.300 0.085 0.000 0.994 126 D CA 1.548 55.637 54.000 0.148 0.000 0.828 126 D CB 0.117 40.987 40.800 0.118 0.000 0.963 126 D HN 0.116 nan 8.370 nan 0.000 0.450 127 K N -0.836 119.612 120.400 0.080 0.000 2.063 127 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 127 K C 2.134 178.776 176.600 0.071 0.000 1.048 127 K CA 1.057 57.376 56.287 0.054 0.000 0.928 127 K CB -0.423 32.109 32.500 0.053 0.000 0.713 127 K HN 0.228 nan 8.250 nan 0.000 0.442 128 F N 2.068 122.005 119.950 -0.022 0.000 2.051 128 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 128 F C 1.869 177.637 175.800 -0.053 0.000 1.122 128 F CA 1.387 59.359 58.000 -0.046 0.000 1.201 128 F CB -0.514 38.450 39.000 -0.060 0.000 0.978 128 F HN -0.129 nan 8.300 nan 0.000 0.472 129 L N 0.041 121.142 121.223 -0.202 0.000 2.127 129 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 129 L C 2.769 179.500 176.870 -0.232 0.000 1.089 129 L CA 1.101 55.765 54.840 -0.294 0.000 0.757 129 L CB -1.200 40.824 42.059 -0.058 0.000 0.899 129 L HN 0.311 nan 8.230 nan 0.000 0.434 130 A N -0.919 121.819 122.820 -0.137 0.000 1.883 130 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 130 A C 2.543 180.030 177.584 -0.161 0.000 1.186 130 A CA 2.246 54.213 52.037 -0.117 0.000 0.624 130 A CB -0.701 18.259 19.000 -0.067 0.000 0.822 130 A HN 0.333 nan 8.150 nan 0.000 0.444 131 S N -0.725 114.865 115.700 -0.184 0.000 2.356 131 S HA -0.122 4.348 4.470 -0.001 0.000 0.223 131 S C 1.961 176.404 174.600 -0.262 0.000 1.032 131 S CA 1.404 59.491 58.200 -0.188 0.000 1.005 131 S CB -0.457 62.657 63.200 -0.142 0.000 0.867 131 S HN 0.340 nan 8.310 nan 0.000 0.449 132 V N 1.500 121.164 119.914 -0.416 0.000 2.324 132 V HA -0.193 3.927 4.120 -0.001 0.000 0.250 132 V C 2.422 178.337 176.094 -0.299 0.000 1.060 132 V CA 2.103 64.163 62.300 -0.400 0.000 1.042 132 V CB -0.996 30.489 31.823 -0.564 0.000 0.650 132 V HN 0.422 nan 8.190 nan 0.000 0.450 133 S N -0.450 115.086 115.700 -0.274 0.000 2.368 133 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 133 S C 2.090 176.446 174.600 -0.407 0.000 1.030 133 S CA 1.928 59.932 58.200 -0.327 0.000 0.999 133 S CB -0.512 62.584 63.200 -0.172 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.158 116.555 114.554 -0.262 0.000 2.699 134 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 134 T C 1.897 176.474 174.700 -0.205 0.000 1.036 134 T CA 1.383 63.363 62.100 -0.201 0.000 1.147 134 T CB -0.453 68.333 68.868 -0.137 0.000 0.862 134 T HN 0.185 nan 8.240 nan 0.000 0.446 135 V N 1.079 120.867 119.914 -0.210 0.000 2.307 135 V HA -0.067 4.053 4.120 -0.001 0.000 0.245 135 V C 2.329 178.290 176.094 -0.220 0.000 1.045 135 V CA 1.116 63.310 62.300 -0.178 0.000 1.024 135 V CB -0.525 31.208 31.823 -0.150 0.000 0.651 135 V HN 0.327 nan 8.190 nan 0.000 0.449 136 L N 0.981 122.011 121.223 -0.321 0.000 2.450 136 L HA -0.079 4.260 4.340 -0.001 0.000 0.224 136 L C 2.216 178.816 176.870 -0.449 0.000 1.149 136 L CA 2.369 56.978 54.840 -0.385 0.000 0.816 136 L CB -1.231 40.505 42.059 -0.538 0.000 0.932 136 L HN 0.684 nan 8.230 nan 0.000 0.449 137 T N -6.456 107.849 114.554 -0.414 0.000 3.040 137 T HA 0.032 4.382 4.350 -0.001 0.000 0.266 137 T C 1.795 176.438 174.700 -0.095 0.000 1.005 137 T CA 0.489 62.455 62.100 -0.223 0.000 0.906 137 T CB -0.156 68.633 68.868 -0.132 0.000 1.082 137 T HN 0.263 nan 8.240 nan 0.000 0.531 138 S N 2.239 117.861 115.700 -0.129 0.000 2.420 138 S HA -0.123 4.347 4.470 -0.001 0.000 0.237 138 S C 1.798 176.373 174.600 -0.042 0.000 1.023 138 S CA 0.528 58.686 58.200 -0.071 0.000 0.991 138 S CB -0.535 62.615 63.200 -0.084 0.000 0.792 138 S HN 0.298 nan 8.310 nan 0.000 0.488 139 K N 0.038 120.383 120.400 -0.092 0.000 2.525 139 K HA 0.125 4.445 4.320 -0.001 0.000 0.192 139 K C 0.882 177.482 176.600 0.000 0.000 1.029 139 K CA 0.436 56.706 56.287 -0.028 0.000 1.029 139 K CB -0.349 32.130 32.500 -0.035 0.000 0.814 139 K HN 0.549 nan 8.250 nan 0.000 0.503 140 Y N 0.659 120.990 120.300 0.051 0.000 2.397 140 Y HA 0.020 4.570 4.550 -0.001 0.000 0.292 140 Y C 1.474 177.383 175.900 0.015 0.000 1.115 140 Y CA 0.439 58.556 58.100 0.028 0.000 1.208 140 Y CB 0.319 38.788 38.460 0.015 0.000 1.046 140 Y HN 0.024 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.596 120.500 0.160 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.155 56.100 0.091 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535