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 1yie_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL 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 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.248 124.487 121.223 0.026 0.000 2.326 2 L HA 0.641 4.986 4.340 0.008 0.000 0.278 2 L C 0.983 177.865 176.870 0.020 0.000 1.092 2 L CA 0.040 54.901 54.840 0.034 0.000 0.810 2 L CB 1.819 43.915 42.059 0.062 0.000 1.153 2 L HN 0.765 nan 8.230 nan 0.000 0.439 3 S N 2.076 117.785 115.700 0.015 0.000 2.652 3 S HA 0.377 4.851 4.470 0.008 0.000 0.270 3 S C -1.992 172.611 174.600 0.005 0.000 1.243 3 S CA -1.270 56.934 58.200 0.007 0.000 0.999 3 S CB 1.198 64.401 63.200 0.004 0.000 0.973 3 S HN 0.405 nan 8.310 nan 0.000 0.544 4 P HA 0.033 nan 4.420 nan 0.000 0.220 4 P C 1.330 178.627 177.300 -0.005 0.000 1.148 4 P CA 1.426 64.525 63.100 -0.002 0.000 0.803 4 P CB -0.201 31.497 31.700 -0.003 0.000 0.782 5 A N -0.092 122.726 122.820 -0.004 0.000 1.929 5 A HA -0.168 4.157 4.320 0.008 0.000 0.216 5 A C 1.959 179.539 177.584 -0.006 0.000 1.176 5 A CA 1.659 53.693 52.037 -0.006 0.000 0.628 5 A CB -1.142 17.855 19.000 -0.005 0.000 0.816 5 A HN 0.076 nan 8.150 nan 0.000 0.444 6 D N 0.159 120.559 120.400 -0.001 0.000 2.084 6 D HA -0.127 4.518 4.640 0.008 0.000 0.196 6 D C 1.787 178.079 176.300 -0.014 0.000 0.985 6 D CA 1.302 55.304 54.000 0.004 0.000 0.826 6 D CB -0.381 40.434 40.800 0.024 0.000 0.978 6 D HN 0.418 nan 8.370 nan 0.000 0.456 7 K N 0.178 120.571 120.400 -0.012 0.000 2.173 7 K HA -0.128 4.197 4.320 0.008 0.000 0.207 7 K C 2.121 178.690 176.600 -0.051 0.000 1.046 7 K CA 1.311 57.577 56.287 -0.035 0.000 0.929 7 K CB -0.156 32.333 32.500 -0.019 0.000 0.720 7 K HN 0.115 nan 8.250 nan 0.000 0.453 8 T N 1.041 115.577 114.554 -0.030 0.000 2.770 8 T HA -0.053 4.301 4.350 0.008 0.000 0.263 8 T C 1.539 176.227 174.700 -0.020 0.000 1.039 8 T CA 1.007 63.093 62.100 -0.023 0.000 1.142 8 T CB -0.178 68.682 68.868 -0.013 0.000 0.868 8 T HN 0.203 nan 8.240 nan 0.000 0.435 9 N N 1.206 119.895 118.700 -0.018 0.000 2.069 9 N HA -0.076 4.668 4.740 0.008 0.000 0.191 9 N C 2.015 177.521 175.510 -0.006 0.000 1.031 9 N CA 0.791 53.837 53.050 -0.007 0.000 0.852 9 N CB -0.873 37.610 38.487 -0.006 0.000 1.018 9 N HN 0.172 nan 8.380 nan 0.000 0.423 10 V N 1.433 121.314 119.914 -0.055 0.000 2.255 10 V HA -0.256 3.868 4.120 0.008 0.000 0.247 10 V C 2.323 178.376 176.094 -0.069 0.000 1.051 10 V CA 1.659 63.876 62.300 -0.138 0.000 1.018 10 V CB -0.452 31.148 31.823 -0.372 0.000 0.641 10 V HN 0.247 nan 8.190 nan 0.000 0.445 11 K N -0.171 120.188 120.400 -0.068 0.000 2.113 11 K HA -0.184 4.141 4.320 0.008 0.000 0.208 11 K C 2.135 178.762 176.600 0.044 0.000 1.047 11 K CA 1.702 57.980 56.287 -0.015 0.000 0.928 11 K CB -0.486 31.998 32.500 -0.026 0.000 0.716 11 K HN 0.522 nan 8.250 nan 0.000 0.446 12 A N 0.361 123.202 122.820 0.036 0.000 1.855 12 A HA 0.037 4.362 4.320 0.008 0.000 0.213 12 A C 2.295 179.920 177.584 0.069 0.000 1.195 12 A CA 1.469 53.532 52.037 0.044 0.000 0.610 12 A CB -0.922 18.095 19.000 0.028 0.000 0.837 12 A HN 0.323 nan 8.150 nan 0.000 0.444 13 A N -1.241 121.635 122.820 0.094 0.000 1.859 13 A HA -0.243 4.082 4.320 0.008 0.000 0.217 13 A C 2.173 179.833 177.584 0.128 0.000 1.198 13 A CA 1.515 53.629 52.037 0.128 0.000 0.629 13 A CB -1.111 17.997 19.000 0.181 0.000 0.830 13 A HN 0.797 nan 8.150 nan 0.000 0.446 14 W N 0.456 121.753 121.300 -0.004 0.000 2.392 14 W HA -0.119 4.547 4.660 0.010 0.000 0.279 14 W C 2.212 178.730 176.519 -0.002 0.000 1.225 14 W CA 1.293 58.636 57.345 -0.004 0.000 1.233 14 W CB -0.356 29.068 29.460 -0.060 0.000 1.122 14 W HN 0.447 nan 8.180 nan 0.000 0.561 15 G N 0.578 109.444 108.800 0.111 0.000 2.408 15 G HA2 -0.257 3.707 3.960 0.008 0.000 0.217 15 G HA3 -0.257 3.707 3.960 0.008 0.000 0.217 15 G C 1.578 176.462 174.900 -0.027 0.000 1.150 15 G CA 0.663 45.788 45.100 0.041 0.000 0.776 15 G HN 0.119 nan 8.290 nan 0.000 0.542 16 K N 0.451 120.835 120.400 -0.028 0.000 2.155 16 K HA 0.072 4.397 4.320 0.008 0.000 0.203 16 K C 2.491 179.047 176.600 -0.073 0.000 1.052 16 K CA 0.431 56.703 56.287 -0.024 0.000 0.948 16 K CB -0.561 31.948 32.500 0.016 0.000 0.728 16 K HN 0.256 nan 8.250 nan 0.000 0.448 17 V N 1.437 121.218 119.914 -0.221 0.000 2.324 17 V HA -0.238 3.887 4.120 0.008 0.000 0.250 17 V C 1.794 177.679 176.094 -0.349 0.000 1.060 17 V CA 1.840 63.901 62.300 -0.398 0.000 1.042 17 V CB -1.407 29.837 31.823 -0.965 0.000 0.650 17 V HN 0.608 nan 8.190 nan 0.000 0.450 18 G N 0.030 108.656 108.800 -0.291 0.000 2.602 18 G HA2 -0.326 3.639 3.960 0.008 0.000 0.317 18 G HA3 -0.326 3.639 3.960 0.008 0.000 0.317 18 G C 1.053 175.747 174.900 -0.343 0.000 1.327 18 G CA 0.695 45.652 45.100 -0.238 0.000 0.971 18 G HN 1.256 nan 8.290 nan 0.000 0.540 19 A N -1.080 121.491 122.820 -0.415 0.000 2.272 19 A HA 0.012 4.337 4.320 0.008 0.000 0.213 19 A C 1.653 178.860 177.584 -0.629 0.000 1.183 19 A CA 2.163 53.919 52.037 -0.469 0.000 0.719 19 A CB -0.572 18.157 19.000 -0.452 0.000 0.771 19 A HN 0.720 nan 8.150 nan 0.000 0.484 20 H N -1.399 117.400 119.070 -0.452 0.000 2.551 20 H HA 0.338 4.899 4.556 0.008 0.000 0.271 20 H C 2.198 176.998 175.328 -0.881 0.000 0.984 20 H CA 0.542 56.150 56.048 -0.734 0.000 1.164 20 H CB -0.219 28.836 29.762 -1.178 0.000 1.437 20 H HN 0.538 nan 8.280 nan 0.000 0.550 21 A N 1.203 123.717 122.820 -0.510 0.000 1.917 21 A HA -0.168 4.157 4.320 0.008 0.000 0.219 21 A C 2.741 180.251 177.584 -0.123 0.000 1.182 21 A CA 1.824 53.678 52.037 -0.305 0.000 0.633 21 A CB -1.141 17.817 19.000 -0.070 0.000 0.819 21 A HN 0.456 nan 8.150 nan 0.000 0.448 22 G N -0.444 108.290 108.800 -0.109 0.000 2.459 22 G HA2 -0.237 3.728 3.960 0.008 0.000 0.217 22 G HA3 -0.237 3.728 3.960 0.008 0.000 0.217 22 G C 1.401 176.292 174.900 -0.016 0.000 1.183 22 G CA 1.015 46.093 45.100 -0.037 0.000 0.776 22 G HN 0.683 nan 8.290 nan 0.000 0.552 23 E N -0.264 119.906 120.200 -0.050 0.000 2.058 23 E HA -0.181 4.173 4.350 0.008 0.000 0.194 23 E C 2.338 179.015 176.600 0.129 0.000 0.997 23 E CA 1.240 57.657 56.400 0.027 0.000 0.801 23 E CB -0.282 29.441 29.700 0.040 0.000 0.746 23 E HN 0.517 nan 8.360 nan 0.000 0.450 24 Y N 0.634 120.852 120.300 -0.138 0.000 2.200 24 Y HA -0.046 4.508 4.550 0.008 0.000 0.290 24 Y C 2.627 178.497 175.900 -0.051 0.000 1.137 24 Y CA 0.842 58.847 58.100 -0.158 0.000 1.163 24 Y CB -1.419 36.915 38.460 -0.211 0.000 0.988 24 Y HN 0.069 nan 8.280 nan 0.000 0.518 25 G N 0.125 109.011 108.800 0.143 0.000 2.514 25 G HA2 -0.287 3.678 3.960 0.008 0.000 0.217 25 G HA3 -0.287 3.678 3.960 0.008 0.000 0.217 25 G C 2.012 176.944 174.900 0.052 0.000 1.198 25 G CA 1.846 47.006 45.100 0.100 0.000 0.780 25 G HN 0.466 nan 8.290 nan 0.000 0.565 26 A N 0.434 123.284 122.820 0.050 0.000 1.908 26 A HA -0.068 4.257 4.320 0.008 0.000 0.218 26 A C 2.193 179.796 177.584 0.031 0.000 1.181 26 A CA 2.123 54.186 52.037 0.044 0.000 0.627 26 A CB -0.535 18.491 19.000 0.045 0.000 0.818 26 A HN 0.508 nan 8.150 nan 0.000 0.445 27 E N -0.362 119.864 120.200 0.044 0.000 2.153 27 E HA -0.116 4.238 4.350 0.008 0.000 0.194 27 E C 2.073 178.670 176.600 -0.005 0.000 0.988 27 E CA 0.902 57.325 56.400 0.039 0.000 0.811 27 E CB -0.207 29.525 29.700 0.052 0.000 0.746 27 E HN 0.576 nan 8.360 nan 0.000 0.466 28 A N 0.653 123.462 122.820 -0.019 0.000 1.968 28 A HA -0.088 4.237 4.320 0.008 0.000 0.217 28 A C 2.107 179.603 177.584 -0.146 0.000 1.169 28 A CA 0.664 52.668 52.037 -0.055 0.000 0.638 28 A CB -0.391 18.599 19.000 -0.017 0.000 0.812 28 A HN 0.256 nan 8.150 nan 0.000 0.446 29 L N -0.892 120.208 121.223 -0.206 0.000 2.005 29 L HA -0.194 4.151 4.340 0.008 0.000 0.207 29 L C 2.672 179.176 176.870 -0.611 0.000 1.072 29 L CA 1.870 56.391 54.840 -0.531 0.000 0.744 29 L CB -0.527 41.294 42.059 -0.396 0.000 0.895 29 L HN 0.610 nan 8.230 nan 0.000 0.433 30 E N 0.468 120.559 120.200 -0.182 0.000 2.086 30 E HA -0.287 4.067 4.350 0.008 0.000 0.200 30 E C 2.297 178.907 176.600 0.018 0.000 1.012 30 E CA 1.646 58.068 56.400 0.037 0.000 0.812 30 E CB 0.053 29.815 29.700 0.104 0.000 0.743 30 E HN 0.362 nan 8.360 nan 0.000 0.453 31 R N -0.146 120.335 120.500 -0.032 0.000 2.092 31 R HA -0.096 4.249 4.340 0.008 0.000 0.231 31 R C 2.577 178.885 176.300 0.013 0.000 1.119 31 R CA 1.535 57.628 56.100 -0.012 0.000 0.970 31 R CB -0.386 29.899 30.300 -0.025 0.000 0.864 31 R HN 0.363 nan 8.270 nan 0.000 0.440 32 M N 0.296 119.877 119.600 -0.032 0.000 2.067 32 M HA -0.167 4.318 4.480 0.008 0.000 0.260 32 M C 1.420 177.824 176.300 0.173 0.000 1.069 32 M CA 1.810 57.160 55.300 0.084 0.000 1.117 32 M CB -0.046 32.443 32.600 -0.184 0.000 1.334 32 M HN 0.002 nan 8.290 nan 0.000 0.407 33 F N 0.615 120.611 119.950 0.077 0.000 2.126 33 F HA -0.191 4.340 4.527 0.007 0.000 0.299 33 F C 2.245 178.064 175.800 0.033 0.000 1.096 33 F CA 1.265 59.291 58.000 0.044 0.000 1.255 33 F CB -1.194 37.801 39.000 -0.009 0.000 0.997 33 F HN 0.177 nan 8.300 nan 0.000 0.479 34 L N -1.108 120.234 121.223 0.198 0.000 2.044 34 L HA -0.168 4.176 4.340 0.008 0.000 0.205 34 L C 2.360 179.209 176.870 -0.035 0.000 1.075 34 L CA 1.282 56.165 54.840 0.072 0.000 0.747 34 L CB -0.447 41.639 42.059 0.044 0.000 0.903 34 L HN 0.056 nan 8.230 nan 0.000 0.435 35 S N -0.947 114.679 115.700 -0.124 0.000 2.414 35 S HA 0.041 4.515 4.470 0.008 0.000 0.227 35 S C 0.187 174.328 174.600 -0.764 0.000 1.022 35 S CA 0.622 58.520 58.200 -0.502 0.000 0.958 35 S CB 0.050 62.846 63.200 -0.674 0.000 0.797 35 S HN 0.216 nan 8.310 nan 0.000 0.493 36 F N 1.267 121.272 119.950 0.091 0.000 2.809 36 F HA 0.360 4.892 4.527 0.008 0.000 0.369 36 F C -2.128 173.752 175.800 0.133 0.000 1.225 36 F CA -2.111 55.946 58.000 0.096 0.000 1.201 36 F CB 1.371 40.422 39.000 0.086 0.000 1.527 36 F HN -0.080 nan 8.300 nan 0.000 0.565 37 P HA -0.175 nan 4.420 nan 0.000 0.220 37 P C 1.638 179.045 177.300 0.179 0.000 1.148 37 P CA 1.628 64.833 63.100 0.176 0.000 0.803 37 P CB -0.145 31.611 31.700 0.094 0.000 0.782 38 T N -2.589 112.077 114.554 0.187 0.000 2.929 38 T HA -0.135 4.219 4.350 0.008 0.000 0.271 38 T C 1.712 176.543 174.700 0.219 0.000 1.085 38 T CA 1.936 64.130 62.100 0.157 0.000 1.125 38 T CB -1.815 67.138 68.868 0.140 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.494 39 T N -0.428 114.317 114.554 0.318 0.000 3.051 39 T HA 0.082 4.437 4.350 0.008 0.000 0.269 39 T C 1.686 176.718 174.700 0.553 0.000 1.127 39 T CA 0.464 62.835 62.100 0.452 0.000 1.107 39 T CB -0.450 68.648 68.868 0.382 0.000 0.898 39 T HN 0.478 nan 8.240 nan 0.000 0.517 40 K N 1.222 121.822 120.400 0.333 0.000 2.432 40 K HA -0.006 4.318 4.320 0.008 0.000 0.196 40 K C 2.537 179.194 176.600 0.095 0.000 1.038 40 K CA 1.287 57.647 56.287 0.121 0.000 0.986 40 K CB -0.295 32.172 32.500 -0.054 0.000 0.782 40 K HN 0.667 nan 8.250 nan 0.000 0.485 41 T N -1.312 113.268 114.554 0.042 0.000 2.881 41 T HA -0.176 4.179 4.350 0.008 0.000 0.270 41 T C 1.541 176.088 174.700 -0.255 0.000 1.068 41 T CA 1.000 63.005 62.100 -0.158 0.000 1.131 41 T CB -0.396 68.312 68.868 -0.267 0.000 0.871 41 T HN 0.203 nan 8.240 nan 0.000 0.479 42 Y N 0.235 120.549 120.300 0.023 0.000 2.490 42 Y HA 0.410 4.964 4.550 0.008 0.000 0.281 42 Y C 0.358 176.018 175.900 -0.400 0.000 1.174 42 Y CA -0.786 57.207 58.100 -0.178 0.000 1.295 42 Y CB -0.051 38.227 38.460 -0.302 0.000 1.062 42 Y HN 0.229 nan 8.280 nan 0.000 0.522 43 F N -0.317 119.579 119.950 -0.089 0.000 2.619 43 F HA 0.332 4.864 4.527 0.008 0.000 0.382 43 F C -1.853 173.795 175.800 -0.253 0.000 1.466 43 F CA -2.335 55.442 58.000 -0.373 0.000 1.137 43 F CB 0.530 39.102 39.000 -0.714 0.000 1.205 43 F HN -0.147 nan 8.300 nan 0.000 0.525 44 P HA -0.187 nan 4.420 nan 0.000 0.222 44 P C 0.978 178.365 177.300 0.145 0.000 1.147 44 P CA 1.600 64.750 63.100 0.084 0.000 0.790 44 P CB -0.139 31.607 31.700 0.077 0.000 0.780 45 H N -2.723 116.422 119.070 0.125 0.000 2.524 45 H HA 0.295 4.856 4.556 0.008 0.000 0.280 45 H C -0.018 175.509 175.328 0.333 0.000 1.018 45 H CA -0.695 55.461 56.048 0.180 0.000 1.165 45 H CB -1.093 28.768 29.762 0.165 0.000 1.411 45 H HN 0.123 nan 8.280 nan 0.000 0.569 46 F N 1.139 120.930 119.950 -0.266 0.000 2.507 46 F HA 0.206 4.737 4.527 0.006 0.000 0.327 46 F C 0.217 175.933 175.800 -0.139 0.000 1.068 46 F CA -1.408 56.459 58.000 -0.221 0.000 0.965 46 F CB 1.859 40.704 39.000 -0.258 0.000 1.192 46 F HN -0.031 nan 8.300 nan 0.000 0.476 47 D N 3.413 123.798 120.400 -0.024 0.000 2.365 47 D HA 0.205 4.850 4.640 0.008 0.000 0.237 47 D C 0.156 176.444 176.300 -0.019 0.000 1.190 47 D CA 0.203 54.181 54.000 -0.036 0.000 0.867 47 D CB 0.674 41.434 40.800 -0.067 0.000 1.050 47 D HN 0.436 nan 8.370 nan 0.000 0.491 48 L N 2.596 123.797 121.223 -0.038 0.000 2.700 48 L HA 0.122 4.466 4.340 0.008 0.000 0.234 48 L C 0.967 177.839 176.870 0.002 0.000 1.156 48 L CA -0.336 54.460 54.840 -0.072 0.000 0.946 48 L CB -0.301 41.573 42.059 -0.308 0.000 1.216 48 L HN 0.283 nan 8.230 nan 0.000 0.493 49 S N -1.753 113.954 115.700 0.011 0.000 2.579 49 S HA 0.027 4.501 4.470 0.008 0.000 0.275 49 S C 0.163 174.805 174.600 0.070 0.000 1.345 49 S CA -0.497 57.728 58.200 0.042 0.000 1.031 49 S CB 0.511 63.727 63.200 0.026 0.000 0.892 49 S HN 0.319 nan 8.310 nan 0.000 0.529 50 H N 1.590 120.676 119.070 0.027 0.000 3.140 50 H HA 0.269 4.830 4.556 0.008 0.000 0.316 50 H C 1.634 176.980 175.328 0.029 0.000 0.986 50 H CA 1.579 57.647 56.048 0.033 0.000 1.397 50 H CB -0.538 29.238 29.762 0.023 0.000 1.377 50 H HN 1.303 nan 8.280 nan 0.000 0.585 51 G N 4.095 112.482 108.800 -0.690 0.000 2.356 51 G HA2 -0.298 3.666 3.960 0.008 0.000 0.296 51 G HA3 -0.298 3.666 3.960 0.008 0.000 0.296 51 G C 0.364 175.148 174.900 -0.193 0.000 1.022 51 G CA 0.674 45.477 45.100 -0.495 0.000 0.961 51 G HN 1.026 nan 8.290 nan 0.000 0.510 52 S N -0.919 114.716 115.700 -0.107 0.000 2.585 52 S HA 0.675 5.150 4.470 0.008 0.000 0.273 52 S C 1.802 176.360 174.600 -0.070 0.000 1.339 52 S CA 0.488 58.646 58.200 -0.071 0.000 1.028 52 S CB 1.708 64.876 63.200 -0.052 0.000 0.906 52 S HN 1.693 nan 8.310 nan 0.000 0.528 53 A N 2.418 125.192 122.820 -0.077 0.000 1.902 53 A HA -0.088 4.236 4.320 0.008 0.000 0.217 53 A C 2.316 179.845 177.584 -0.091 0.000 1.181 53 A CA 1.659 53.654 52.037 -0.070 0.000 0.623 53 A CB -1.110 17.850 19.000 -0.067 0.000 0.818 53 A HN 0.957 nan 8.150 nan 0.000 0.443 54 Q N -0.585 119.106 119.800 -0.182 0.000 2.030 54 Q HA -0.155 4.190 4.340 0.008 0.000 0.204 54 Q C 2.144 178.037 176.000 -0.178 0.000 0.986 54 Q CA 2.053 57.624 55.803 -0.387 0.000 0.843 54 Q CB -0.301 27.968 28.738 -0.782 0.000 0.904 54 Q HN 0.483 nan 8.270 nan 0.000 0.420 55 V N 0.981 120.888 119.914 -0.013 0.000 2.427 55 V HA -0.243 3.882 4.120 0.008 0.000 0.248 55 V C 2.237 178.431 176.094 0.166 0.000 1.051 55 V CA 1.579 64.010 62.300 0.219 0.000 1.048 55 V CB -0.485 31.462 31.823 0.206 0.000 0.666 55 V HN 0.301 nan 8.190 nan 0.000 0.456 56 K N 0.257 120.697 120.400 0.066 0.000 2.025 56 K HA -0.128 4.196 4.320 0.008 0.000 0.207 56 K C 2.188 178.825 176.600 0.062 0.000 1.049 56 K CA 1.584 57.896 56.287 0.042 0.000 0.933 56 K CB -0.565 31.934 32.500 -0.002 0.000 0.714 56 K HN 0.519 nan 8.250 nan 0.000 0.438 57 G N -0.635 108.203 108.800 0.063 0.000 2.422 57 G HA2 -0.261 3.704 3.960 0.008 0.000 0.218 57 G HA3 -0.261 3.704 3.960 0.008 0.000 0.218 57 G C 1.338 176.332 174.900 0.157 0.000 1.140 57 G CA 0.963 46.110 45.100 0.079 0.000 0.775 57 G HN 0.398 nan 8.290 nan 0.000 0.545 58 H N 0.528 119.681 119.070 0.138 0.000 2.403 58 H HA 0.090 4.650 4.556 0.007 0.000 0.298 58 H C 2.669 178.103 175.328 0.177 0.000 1.059 58 H CA 1.470 57.664 56.048 0.243 0.000 1.363 58 H CB -0.398 29.655 29.762 0.485 0.000 1.410 58 H HN 0.207 nan 8.280 nan 0.000 0.528 59 G N 0.860 109.709 108.800 0.081 0.000 2.442 59 G HA2 -0.271 3.694 3.960 0.008 0.000 0.219 59 G HA3 -0.271 3.694 3.960 0.008 0.000 0.219 59 G C 1.780 176.680 174.900 -0.000 0.000 1.141 59 G CA 0.596 45.707 45.100 0.018 0.000 0.763 59 G HN 0.269 nan 8.290 nan 0.000 0.554 60 K N 0.507 120.917 120.400 0.017 0.000 2.002 60 K HA -0.063 4.262 4.320 0.008 0.000 0.209 60 K C 2.623 179.232 176.600 0.016 0.000 1.048 60 K CA 1.373 57.673 56.287 0.021 0.000 0.930 60 K CB -0.240 32.277 32.500 0.028 0.000 0.714 60 K HN 0.161 nan 8.250 nan 0.000 0.438 61 K N 0.288 120.686 120.400 -0.003 0.000 2.020 61 K HA -0.138 4.186 4.320 0.008 0.000 0.212 61 K C 2.060 178.644 176.600 -0.026 0.000 1.050 61 K CA 1.510 57.796 56.287 -0.002 0.000 0.929 61 K CB -0.412 32.102 32.500 0.023 0.000 0.714 61 K HN -0.074 nan 8.250 nan 0.000 0.443 62 V N 1.035 120.881 119.914 -0.113 0.000 2.332 62 V HA -0.302 3.822 4.120 0.008 0.000 0.248 62 V C 2.247 178.367 176.094 0.043 0.000 1.055 62 V CA 2.092 64.362 62.300 -0.051 0.000 1.038 62 V CB -0.869 30.898 31.823 -0.094 0.000 0.651 62 V HN 0.432 nan 8.190 nan 0.000 0.450 63 A N -0.164 122.707 122.820 0.085 0.000 1.933 63 A HA -0.239 4.086 4.320 0.008 0.000 0.218 63 A C 1.983 179.685 177.584 0.196 0.000 1.175 63 A CA 1.965 54.124 52.037 0.204 0.000 0.628 63 A CB -0.580 18.526 19.000 0.177 0.000 0.814 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 D N 0.116 120.583 120.400 0.112 0.000 2.144 64 D HA -0.030 4.615 4.640 0.008 0.000 0.199 64 D C 2.187 178.526 176.300 0.064 0.000 0.984 64 D CA 1.463 55.518 54.000 0.092 0.000 0.834 64 D CB -0.408 40.430 40.800 0.063 0.000 0.955 64 D HN 0.425 nan 8.370 nan 0.000 0.465 65 A N 0.361 123.206 122.820 0.041 0.000 1.969 65 A HA -0.083 4.241 4.320 0.008 0.000 0.218 65 A C 2.331 179.903 177.584 -0.020 0.000 1.169 65 A CA 0.775 52.817 52.037 0.010 0.000 0.635 65 A CB -0.562 18.443 19.000 0.009 0.000 0.810 65 A HN 0.188 nan 8.150 nan 0.000 0.445 66 L N -1.127 120.078 121.223 -0.029 0.000 2.023 66 L HA -0.121 4.223 4.340 0.008 0.000 0.205 66 L C 2.821 179.544 176.870 -0.244 0.000 1.073 66 L CA 1.700 56.448 54.840 -0.153 0.000 0.745 66 L CB -0.987 40.939 42.059 -0.222 0.000 0.900 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 T N -0.401 114.087 114.554 -0.110 0.000 2.653 67 T HA -0.277 4.077 4.350 0.008 0.000 0.268 67 T C 1.640 176.342 174.700 0.004 0.000 1.035 67 T CA 2.167 64.258 62.100 -0.015 0.000 1.154 67 T CB -0.451 68.543 68.868 0.210 0.000 0.862 67 T HN 0.283 nan 8.240 nan 0.000 0.441 68 N N 0.869 119.594 118.700 0.040 0.000 2.166 68 N HA -0.032 4.713 4.740 0.008 0.000 0.186 68 N C 1.799 177.380 175.510 0.118 0.000 1.019 68 N CA 1.227 54.324 53.050 0.079 0.000 0.856 68 N CB -0.304 38.189 38.487 0.010 0.000 0.993 68 N HN 0.403 nan 8.380 nan 0.000 0.426 69 A N -0.523 122.336 122.820 0.066 0.000 2.016 69 A HA 0.038 4.363 4.320 0.008 0.000 0.217 69 A C 2.274 179.977 177.584 0.200 0.000 1.162 69 A CA 0.823 52.939 52.037 0.131 0.000 0.662 69 A CB -0.490 18.564 19.000 0.089 0.000 0.812 69 A HN 0.158 nan 8.150 nan 0.000 0.450 70 V N 0.118 120.061 119.914 0.048 0.000 2.237 70 V HA -0.276 3.849 4.120 0.008 0.000 0.245 70 V C 3.092 179.168 176.094 -0.030 0.000 1.046 70 V CA 1.996 64.211 62.300 -0.142 0.000 1.007 70 V CB -1.367 30.253 31.823 -0.337 0.000 0.638 70 V HN 0.592 nan 8.190 nan 0.000 0.445 71 A N -0.221 122.615 122.820 0.026 0.000 1.927 71 A HA -0.274 4.051 4.320 0.008 0.000 0.220 71 A C 1.635 179.121 177.584 -0.165 0.000 1.185 71 A CA 2.447 54.465 52.037 -0.033 0.000 0.639 71 A CB -0.757 18.270 19.000 0.045 0.000 0.820 71 A HN 0.795 nan 8.150 nan 0.000 0.451 72 H N -1.736 117.337 119.070 0.004 0.000 2.524 72 H HA 0.352 4.914 4.556 0.010 0.000 0.297 72 H C 1.039 176.382 175.328 0.025 0.000 1.115 72 H CA 0.112 56.167 56.048 0.011 0.000 1.027 72 H CB 0.033 29.800 29.762 0.009 0.000 1.591 72 H HN 0.156 nan 8.280 nan 0.000 0.543 73 V N 0.039 120.013 119.914 0.100 0.000 2.794 73 V HA -0.233 3.891 4.120 0.008 0.000 0.260 73 V C 1.065 177.207 176.094 0.081 0.000 1.103 73 V CA 2.107 64.471 62.300 0.107 0.000 1.125 73 V CB 0.039 31.887 31.823 0.041 0.000 0.702 73 V HN 0.524 nan 8.190 nan 0.000 0.494 74 D N -0.824 119.611 120.400 0.057 0.000 2.367 74 D HA 0.086 4.731 4.640 0.008 0.000 0.207 74 D C 0.588 176.916 176.300 0.048 0.000 1.034 74 D CA 0.607 54.631 54.000 0.040 0.000 0.861 74 D CB 0.415 41.224 40.800 0.015 0.000 0.943 74 D HN 0.574 nan 8.370 nan 0.000 0.515 75 D N -0.103 120.345 120.400 0.080 0.000 2.952 75 D HA 0.167 4.812 4.640 0.008 0.000 0.373 75 D C 1.431 177.769 176.300 0.063 0.000 1.360 75 D CA -0.087 53.958 54.000 0.075 0.000 0.788 75 D CB 0.114 40.977 40.800 0.106 0.000 1.192 75 D HN -0.166 nan 8.370 nan 0.000 0.462 76 M N 0.159 119.784 119.600 0.042 0.000 2.065 76 M HA -0.047 4.437 4.480 0.008 0.000 0.259 76 M C -0.758 175.523 176.300 -0.032 0.000 1.069 76 M CA 1.792 57.094 55.300 0.004 0.000 1.110 76 M CB -1.099 31.494 32.600 -0.012 0.000 1.328 76 M HN 0.102 nan 8.290 nan 0.000 0.405 77 P HA -0.160 nan 4.420 nan 0.000 0.216 77 P C 0.501 177.779 177.300 -0.037 0.000 1.154 77 P CA 1.609 64.685 63.100 -0.041 0.000 0.865 77 P CB -0.227 31.455 31.700 -0.029 0.000 0.789 78 N N -1.324 117.361 118.700 -0.024 0.000 2.251 78 N HA 0.006 4.750 4.740 0.008 0.000 0.181 78 N C 1.752 177.229 175.510 -0.055 0.000 1.019 78 N CA 1.059 54.094 53.050 -0.024 0.000 0.862 78 N CB -0.672 37.815 38.487 -0.001 0.000 0.992 78 N HN -0.011 nan 8.380 nan 0.000 0.429 79 A N 0.339 123.109 122.820 -0.084 0.000 1.930 79 A HA 0.027 4.351 4.320 0.008 0.000 0.217 79 A C 1.711 179.212 177.584 -0.138 0.000 1.175 79 A CA 0.957 52.879 52.037 -0.192 0.000 0.627 79 A CB -0.419 18.372 19.000 -0.348 0.000 0.815 79 A HN 0.223 nan 8.150 nan 0.000 0.443 80 L N -0.186 120.980 121.223 -0.096 0.000 2.628 80 L HA 0.031 4.375 4.340 0.008 0.000 0.229 80 L C 2.411 179.247 176.870 -0.058 0.000 1.137 80 L CA 0.543 55.336 54.840 -0.079 0.000 0.909 80 L CB -0.109 41.892 42.059 -0.095 0.000 1.137 80 L HN 0.528 nan 8.230 nan 0.000 0.470 81 S N 1.367 117.037 115.700 -0.051 0.000 2.380 81 S HA -0.348 4.127 4.470 0.008 0.000 0.229 81 S C 2.219 176.807 174.600 -0.021 0.000 1.050 81 S CA 2.032 60.211 58.200 -0.036 0.000 1.100 81 S CB -0.053 63.133 63.200 -0.024 0.000 0.984 81 S HN 0.495 nan 8.310 nan 0.000 0.434 82 A N 0.929 123.743 122.820 -0.010 0.000 1.908 82 A HA -0.011 4.314 4.320 0.008 0.000 0.218 82 A C 2.231 179.835 177.584 0.033 0.000 1.181 82 A CA 1.778 53.821 52.037 0.011 0.000 0.627 82 A CB -0.926 18.081 19.000 0.011 0.000 0.818 82 A HN 0.564 nan 8.150 nan 0.000 0.445 83 L N -0.547 120.701 121.223 0.041 0.000 2.217 83 L HA -0.026 4.319 4.340 0.008 0.000 0.211 83 L C 2.683 179.643 176.870 0.149 0.000 1.107 83 L CA 1.965 56.876 54.840 0.119 0.000 0.783 83 L CB -0.634 41.473 42.059 0.080 0.000 0.919 83 L HN 0.391 nan 8.230 nan 0.000 0.442 84 S N -1.021 114.693 115.700 0.023 0.000 2.383 84 S HA -0.152 4.322 4.470 0.008 0.000 0.227 84 S C 1.631 176.181 174.600 -0.083 0.000 1.026 84 S CA 1.276 59.450 58.200 -0.044 0.000 0.981 84 S CB -0.139 63.005 63.200 -0.093 0.000 0.818 84 S HN 0.480 nan 8.310 nan 0.000 0.472 85 D N 1.214 121.575 120.400 -0.064 0.000 2.084 85 D HA -0.069 4.575 4.640 0.008 0.000 0.196 85 D C 1.976 178.267 176.300 -0.015 0.000 0.985 85 D CA 0.932 54.881 54.000 -0.084 0.000 0.826 85 D CB -0.699 40.121 40.800 0.034 0.000 0.978 85 D HN 0.350 nan 8.370 nan 0.000 0.456 86 L N 0.764 122.001 121.223 0.024 0.000 1.990 86 L HA -0.239 4.106 4.340 0.008 0.000 0.213 86 L C 2.104 178.937 176.870 -0.062 0.000 1.072 86 L CA 2.043 56.875 54.840 -0.013 0.000 0.755 86 L CB -0.747 41.295 42.059 -0.029 0.000 0.889 86 L HN 0.052 nan 8.230 nan 0.000 0.432 87 H N -0.756 118.331 119.070 0.028 0.000 2.299 87 H HA 0.086 4.645 4.556 0.006 0.000 0.302 87 H C 2.092 177.469 175.328 0.081 0.000 1.078 87 H CA 1.690 57.779 56.048 0.067 0.000 1.323 87 H CB -0.379 29.466 29.762 0.138 0.000 1.381 87 H HN 0.510 nan 8.280 nan 0.000 0.498 88 A N -0.260 122.632 122.820 0.120 0.000 2.021 88 A HA -0.074 4.251 4.320 0.008 0.000 0.216 88 A C 1.305 178.988 177.584 0.166 0.000 1.163 88 A CA 1.254 53.365 52.037 0.123 0.000 0.676 88 A CB -0.016 18.935 19.000 -0.081 0.000 0.818 88 A HN 0.392 nan 8.150 nan 0.000 0.453 89 H N -1.613 117.519 119.070 0.103 0.000 2.501 89 H HA 0.196 4.754 4.556 0.003 0.000 0.281 89 H C 1.817 177.166 175.328 0.035 0.000 0.988 89 H CA 1.078 57.156 56.048 0.050 0.000 1.232 89 H CB 0.023 29.800 29.762 0.025 0.000 1.455 89 H HN 0.321 nan 8.280 nan 0.000 0.501 90 K N 1.106 121.594 120.400 0.148 0.000 2.063 90 K HA 0.074 4.398 4.320 0.008 0.000 0.204 90 K C 2.028 178.653 176.600 0.041 0.000 1.039 90 K CA 0.443 56.770 56.287 0.066 0.000 0.957 90 K CB 0.018 32.536 32.500 0.029 0.000 0.764 90 K HN 0.128 nan 8.250 nan 0.000 0.447 91 L N 0.272 121.502 121.223 0.012 0.000 2.131 91 L HA 0.041 4.386 4.340 0.008 0.000 0.206 91 L C 0.702 177.649 176.870 0.129 0.000 1.087 91 L CA 0.441 55.284 54.840 0.005 0.000 0.767 91 L CB -0.254 41.725 42.059 -0.134 0.000 0.917 91 L HN 0.259 nan 8.230 nan 0.000 0.441 92 R N 0.006 120.622 120.500 0.193 0.000 3.264 92 R HA -0.133 4.211 4.340 0.008 0.000 0.251 92 R C -0.731 175.825 176.300 0.426 0.000 0.971 92 R CA -0.194 56.130 56.100 0.374 0.000 0.658 92 R CB -1.743 28.722 30.300 0.274 0.000 1.095 92 R HN 0.067 nan 8.270 nan 0.000 0.443 93 V N 1.099 121.124 119.914 0.186 0.000 2.470 93 V HA 0.012 4.136 4.120 0.008 0.000 0.276 93 V C 1.128 177.089 176.094 -0.221 0.000 1.040 93 V CA -0.133 62.066 62.300 -0.168 0.000 1.008 93 V CB 1.191 32.821 31.823 -0.321 0.000 0.990 93 V HN 0.228 nan 8.190 nan 0.000 0.477 94 D N 6.562 126.889 120.400 -0.123 0.000 2.455 94 D HA 0.068 4.713 4.640 0.008 0.000 0.241 94 D C -1.481 174.693 176.300 -0.210 0.000 1.138 94 D CA -1.316 52.525 54.000 -0.264 0.000 0.877 94 D CB 1.982 42.829 40.800 0.079 0.000 1.187 94 D HN 0.245 nan 8.370 nan 0.000 0.451 95 P HA -0.203 nan 4.420 nan 0.000 0.218 95 P C 1.570 178.920 177.300 0.082 0.000 1.154 95 P CA 0.805 63.872 63.100 -0.054 0.000 0.872 95 P CB 0.239 31.847 31.700 -0.152 0.000 0.790 96 V N -0.535 119.384 119.914 0.008 0.000 2.380 96 V HA -0.313 3.812 4.120 0.008 0.000 0.251 96 V C 1.838 177.908 176.094 -0.040 0.000 1.063 96 V CA 2.247 64.544 62.300 -0.005 0.000 1.055 96 V CB -1.649 30.173 31.823 -0.002 0.000 0.657 96 V HN 0.212 nan 8.190 nan 0.000 0.455 97 N N -0.400 118.257 118.700 -0.072 0.000 2.289 97 N HA -0.138 4.607 4.740 0.008 0.000 0.184 97 N C 1.615 176.936 175.510 -0.314 0.000 1.016 97 N CA 1.219 54.144 53.050 -0.207 0.000 0.872 97 N CB -0.272 38.023 38.487 -0.321 0.000 0.973 97 N HN 0.452 nan 8.380 nan 0.000 0.433 98 F N 1.451 121.306 119.950 -0.158 0.000 2.146 98 F HA -0.047 4.484 4.527 0.007 0.000 0.298 98 F C 1.976 177.699 175.800 -0.129 0.000 1.096 98 F CA 0.979 58.888 58.000 -0.152 0.000 1.275 98 F CB -0.087 38.807 39.000 -0.177 0.000 1.008 98 F HN -0.024 nan 8.300 nan 0.000 0.480 99 K N 0.267 120.683 120.400 0.026 0.000 2.283 99 K HA -0.070 4.254 4.320 0.008 0.000 0.202 99 K C 1.769 178.305 176.600 -0.107 0.000 1.048 99 K CA 1.126 57.395 56.287 -0.029 0.000 0.948 99 K CB -0.369 32.103 32.500 -0.047 0.000 0.742 99 K HN 0.342 nan 8.250 nan 0.000 0.458 100 L N 0.715 121.809 121.223 -0.215 0.000 2.162 100 L HA -0.017 4.327 4.340 0.008 0.000 0.205 100 L C 2.398 179.166 176.870 -0.171 0.000 1.086 100 L CA 0.521 55.126 54.840 -0.391 0.000 0.778 100 L CB -0.388 41.293 42.059 -0.630 0.000 0.928 100 L HN 0.154 nan 8.230 nan 0.000 0.446 101 L N -0.519 120.624 121.223 -0.133 0.000 2.044 101 L HA -0.139 4.206 4.340 0.008 0.000 0.205 101 L C 2.711 179.573 176.870 -0.013 0.000 1.075 101 L CA 1.095 55.884 54.840 -0.085 0.000 0.747 101 L CB -0.051 41.929 42.059 -0.132 0.000 0.903 101 L HN 0.254 nan 8.230 nan 0.000 0.435 102 S N -0.727 114.979 115.700 0.011 0.000 2.369 102 S HA -0.343 4.131 4.470 0.008 0.000 0.225 102 S C 1.801 176.462 174.600 0.102 0.000 1.043 102 S CA 1.900 60.139 58.200 0.065 0.000 1.074 102 S CB -0.704 62.538 63.200 0.070 0.000 0.962 102 S HN 0.620 nan 8.310 nan 0.000 0.433 103 H N 0.779 119.860 119.070 0.019 0.000 2.321 103 H HA -0.160 4.401 4.556 0.007 0.000 0.295 103 H C 2.122 177.488 175.328 0.063 0.000 1.102 103 H CA 1.911 57.990 56.048 0.052 0.000 1.266 103 H CB -0.895 28.887 29.762 0.033 0.000 1.363 103 H HN 0.428 nan 8.280 nan 0.000 0.492 104 C N -0.157 119.108 119.300 -0.059 0.000 2.432 104 C HA -0.021 4.444 4.460 0.008 0.000 0.280 104 C C 2.785 177.722 174.990 -0.089 0.000 1.353 104 C CA 0.348 59.297 59.018 -0.115 0.000 1.766 104 C CB -1.103 26.631 27.740 -0.011 0.000 1.924 104 C HN 0.515 nan 8.230 nan 0.000 0.509 105 L N 0.571 121.786 121.223 -0.013 0.000 2.056 105 L HA -0.022 4.323 4.340 0.008 0.000 0.207 105 L C 2.357 179.245 176.870 0.030 0.000 1.078 105 L CA 1.689 56.563 54.840 0.057 0.000 0.749 105 L CB -1.118 41.021 42.059 0.133 0.000 0.901 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 L N -2.037 119.197 121.223 0.018 0.000 2.046 106 L HA -0.205 4.139 4.340 0.008 0.000 0.208 106 L C 2.463 179.149 176.870 -0.307 0.000 1.077 106 L CA 0.697 55.528 54.840 -0.015 0.000 0.747 106 L CB -0.646 41.485 42.059 0.120 0.000 0.896 106 L HN 0.053 nan 8.230 nan 0.000 0.432 107 V N -0.264 119.457 119.914 -0.321 0.000 2.287 107 V HA -0.301 3.823 4.120 0.008 0.000 0.248 107 V C 2.584 178.474 176.094 -0.341 0.000 1.053 107 V CA 2.465 64.541 62.300 -0.374 0.000 1.027 107 V CB -0.722 30.876 31.823 -0.375 0.000 0.646 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 T N 0.305 114.714 114.554 -0.240 0.000 2.746 108 T HA -0.128 4.227 4.350 0.008 0.000 0.267 108 T C 1.872 176.412 174.700 -0.266 0.000 1.039 108 T CA 1.460 63.446 62.100 -0.190 0.000 1.142 108 T CB -0.271 68.520 68.868 -0.129 0.000 0.866 108 T HN 0.292 nan 8.240 nan 0.000 0.444 109 L N 0.699 121.749 121.223 -0.288 0.000 2.056 109 L HA -0.059 4.286 4.340 0.008 0.000 0.207 109 L C 3.113 179.719 176.870 -0.439 0.000 1.078 109 L CA 1.160 55.839 54.840 -0.269 0.000 0.749 109 L CB -0.758 41.281 42.059 -0.033 0.000 0.901 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 A N 0.193 122.496 122.820 -0.862 0.000 1.908 110 A HA -0.210 4.115 4.320 0.008 0.000 0.218 110 A C 2.460 179.742 177.584 -0.503 0.000 1.181 110 A CA 1.941 53.323 52.037 -1.090 0.000 0.627 110 A CB -0.646 17.526 19.000 -1.381 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.445 111 A N -2.075 120.478 122.820 -0.444 0.000 2.016 111 A HA -0.055 4.270 4.320 0.008 0.000 0.217 111 A C 1.920 179.212 177.584 -0.486 0.000 1.162 111 A CA 1.268 53.050 52.037 -0.424 0.000 0.662 111 A CB -0.576 18.145 19.000 -0.465 0.000 0.812 111 A HN 0.700 nan 8.150 nan 0.000 0.450 112 H N -1.539 117.301 119.070 -0.383 0.000 2.639 112 H HA 0.310 4.871 4.556 0.008 0.000 0.267 112 H C -0.081 175.123 175.328 -0.207 0.000 0.958 112 H CA 0.353 56.180 56.048 -0.368 0.000 1.221 112 H CB 0.450 29.768 29.762 -0.740 0.000 1.446 112 H HN 0.288 nan 8.280 nan 0.000 0.512 113 L N 3.243 124.432 121.223 -0.057 0.000 2.784 113 L HA 0.199 4.544 4.340 0.008 0.000 0.241 113 L C -1.676 175.218 176.870 0.040 0.000 1.352 113 L CA -1.302 53.550 54.840 0.021 0.000 0.911 113 L CB 1.319 43.422 42.059 0.074 0.000 1.227 113 L HN -0.049 nan 8.230 nan 0.000 0.501 114 P HA -0.213 nan 4.420 nan 0.000 0.216 114 P C 1.461 178.802 177.300 0.068 0.000 1.150 114 P CA 1.473 64.589 63.100 0.026 0.000 0.837 114 P CB 0.535 32.224 31.700 -0.018 0.000 0.786 115 A N 0.402 123.252 122.820 0.050 0.000 1.902 115 A HA -0.180 4.144 4.320 0.008 0.000 0.217 115 A C 2.072 179.697 177.584 0.068 0.000 1.181 115 A CA 1.794 53.861 52.037 0.050 0.000 0.623 115 A CB -1.073 17.948 19.000 0.035 0.000 0.818 115 A HN 0.130 nan 8.150 nan 0.000 0.443 116 E N -1.358 118.895 120.200 0.089 0.000 2.299 116 E HA 0.092 4.446 4.350 0.008 0.000 0.193 116 E C 0.390 177.068 176.600 0.129 0.000 0.998 116 E CA 0.001 56.458 56.400 0.096 0.000 0.851 116 E CB -0.223 29.537 29.700 0.101 0.000 0.795 116 E HN 0.533 nan 8.360 nan 0.000 0.492 117 F N 2.663 122.620 119.950 0.012 0.000 2.651 117 F HA 0.056 4.587 4.527 0.007 0.000 0.369 117 F C 0.524 176.348 175.800 0.041 0.000 1.187 117 F CA -0.257 57.750 58.000 0.013 0.000 1.335 117 F CB -0.597 38.382 39.000 -0.034 0.000 1.707 117 F HN -0.200 nan 8.300 nan 0.000 0.637 118 T N 0.301 114.803 114.554 -0.087 0.000 2.828 118 T HA 0.247 4.602 4.350 0.008 0.000 0.290 118 T C -1.498 173.109 174.700 -0.155 0.000 1.019 118 T CA -1.685 60.371 62.100 -0.074 0.000 1.031 118 T CB 1.483 70.331 68.868 -0.033 0.000 1.001 118 T HN 0.074 nan 8.240 nan 0.000 0.531 119 P HA -0.094 nan 4.420 nan 0.000 0.215 119 P C 1.629 178.865 177.300 -0.106 0.000 1.157 119 P CA 1.850 64.904 63.100 -0.077 0.000 0.874 119 P CB -0.327 31.347 31.700 -0.042 0.000 0.790 120 A N -0.839 121.934 122.820 -0.078 0.000 1.873 120 A HA -0.135 4.190 4.320 0.008 0.000 0.215 120 A C 2.398 179.942 177.584 -0.067 0.000 1.186 120 A CA 1.707 53.707 52.037 -0.062 0.000 0.616 120 A CB -1.633 17.344 19.000 -0.039 0.000 0.823 120 A HN 0.036 nan 8.150 nan 0.000 0.442 121 V N -0.306 119.556 119.914 -0.087 0.000 2.407 121 V HA -0.299 3.825 4.120 0.008 0.000 0.248 121 V C 2.417 178.441 176.094 -0.117 0.000 1.055 121 V CA 2.317 64.566 62.300 -0.084 0.000 1.049 121 V CB -0.984 30.795 31.823 -0.073 0.000 0.662 121 V HN 0.857 nan 8.190 nan 0.000 0.455 122 H N 0.122 118.932 119.070 -0.433 0.000 2.290 122 H HA -0.195 4.366 4.556 0.007 0.000 0.298 122 H C 2.258 177.485 175.328 -0.169 0.000 1.087 122 H CA 1.520 57.236 56.048 -0.553 0.000 1.291 122 H CB 0.071 29.370 29.762 -0.771 0.000 1.369 122 H HN 0.419 nan 8.280 nan 0.000 0.492 123 A N 0.100 122.875 122.820 -0.075 0.000 1.902 123 A HA -0.164 4.161 4.320 0.008 0.000 0.217 123 A C 2.602 180.196 177.584 0.018 0.000 1.181 123 A CA 1.754 53.748 52.037 -0.072 0.000 0.623 123 A CB -0.760 18.181 19.000 -0.098 0.000 0.818 123 A HN 0.493 nan 8.150 nan 0.000 0.443 124 S N -0.385 115.328 115.700 0.022 0.000 2.368 124 S HA -0.065 4.410 4.470 0.008 0.000 0.225 124 S C 1.789 176.460 174.600 0.118 0.000 1.030 124 S CA 1.430 59.660 58.200 0.050 0.000 0.999 124 S CB -0.381 62.831 63.200 0.021 0.000 0.844 124 S HN 0.498 nan 8.310 nan 0.000 0.459 125 L N 0.940 122.252 121.223 0.148 0.000 2.156 125 L HA -0.085 4.260 4.340 0.008 0.000 0.208 125 L C 2.222 179.261 176.870 0.282 0.000 1.095 125 L CA 1.072 56.065 54.840 0.255 0.000 0.770 125 L CB -0.400 41.832 42.059 0.289 0.000 0.914 125 L HN 0.232 nan 8.230 nan 0.000 0.439 126 D N 0.204 120.740 120.400 0.228 0.000 2.117 126 D HA -0.188 4.457 4.640 0.008 0.000 0.197 126 D C 2.135 178.511 176.300 0.126 0.000 0.987 126 D CA 1.334 55.448 54.000 0.189 0.000 0.829 126 D CB 0.199 41.103 40.800 0.175 0.000 0.961 126 D HN 0.118 nan 8.370 nan 0.000 0.460 127 K N -0.801 119.667 120.400 0.113 0.000 2.097 127 K HA -0.096 4.229 4.320 0.008 0.000 0.205 127 K C 2.005 178.667 176.600 0.103 0.000 1.050 127 K CA 0.853 57.188 56.287 0.081 0.000 0.938 127 K CB -0.303 32.238 32.500 0.068 0.000 0.718 127 K HN 0.195 nan 8.250 nan 0.000 0.442 128 F N 1.901 121.854 119.950 0.005 0.000 2.075 128 F HA -0.160 4.372 4.527 0.007 0.000 0.297 128 F C 1.696 177.478 175.800 -0.028 0.000 1.113 128 F CA 1.380 59.369 58.000 -0.018 0.000 1.218 128 F CB -0.330 38.657 39.000 -0.022 0.000 0.984 128 F HN -0.138 nan 8.300 nan 0.000 0.472 129 L N 0.131 121.279 121.223 -0.126 0.000 2.046 129 L HA -0.159 4.185 4.340 0.008 0.000 0.208 129 L C 2.849 179.603 176.870 -0.194 0.000 1.077 129 L CA 1.120 55.809 54.840 -0.251 0.000 0.747 129 L CB -1.246 40.807 42.059 -0.011 0.000 0.896 129 L HN 0.290 nan 8.230 nan 0.000 0.432 130 A N -0.349 122.416 122.820 -0.091 0.000 1.908 130 A HA -0.224 4.101 4.320 0.008 0.000 0.218 130 A C 2.507 180.005 177.584 -0.143 0.000 1.181 130 A CA 2.266 54.253 52.037 -0.083 0.000 0.627 130 A CB -0.659 18.320 19.000 -0.035 0.000 0.818 130 A HN 0.415 nan 8.150 nan 0.000 0.445 131 S N -0.354 115.249 115.700 -0.161 0.000 2.356 131 S HA -0.134 4.340 4.470 0.008 0.000 0.223 131 S C 1.868 176.313 174.600 -0.259 0.000 1.032 131 S CA 1.459 59.556 58.200 -0.173 0.000 1.005 131 S CB -0.605 62.522 63.200 -0.121 0.000 0.867 131 S HN 0.355 nan 8.310 nan 0.000 0.449 132 V N 1.879 121.552 119.914 -0.401 0.000 2.407 132 V HA -0.160 3.965 4.120 0.008 0.000 0.248 132 V C 2.431 178.319 176.094 -0.342 0.000 1.055 132 V CA 1.829 63.878 62.300 -0.418 0.000 1.049 132 V CB -0.962 30.505 31.823 -0.593 0.000 0.662 132 V HN 0.420 nan 8.190 nan 0.000 0.455 133 S N -0.230 115.283 115.700 -0.312 0.000 2.356 133 S HA -0.198 4.277 4.470 0.008 0.000 0.223 133 S C 2.114 176.423 174.600 -0.485 0.000 1.032 133 S CA 1.935 59.885 58.200 -0.416 0.000 1.005 133 S CB -0.435 62.633 63.200 -0.220 0.000 0.867 133 S HN 0.690 nan 8.310 nan 0.000 0.449 134 T N 2.331 116.701 114.554 -0.307 0.000 2.652 134 T HA -0.100 4.255 4.350 0.008 0.000 0.267 134 T C 1.962 176.511 174.700 -0.251 0.000 1.039 134 T CA 1.476 63.428 62.100 -0.246 0.000 1.153 134 T CB -0.622 68.152 68.868 -0.157 0.000 0.863 134 T HN 0.176 nan 8.240 nan 0.000 0.428 135 V N 1.569 121.344 119.914 -0.232 0.000 2.324 135 V HA -0.157 3.967 4.120 0.008 0.000 0.250 135 V C 2.493 178.441 176.094 -0.243 0.000 1.060 135 V CA 1.590 63.770 62.300 -0.199 0.000 1.042 135 V CB -0.676 31.041 31.823 -0.176 0.000 0.650 135 V HN 0.456 nan 8.190 nan 0.000 0.450 136 L N 0.369 121.379 121.223 -0.355 0.000 2.217 136 L HA -0.084 4.261 4.340 0.008 0.000 0.211 136 L C 2.333 178.930 176.870 -0.454 0.000 1.107 136 L CA 1.878 56.472 54.840 -0.410 0.000 0.783 136 L CB -0.703 41.041 42.059 -0.525 0.000 0.919 136 L HN 0.600 nan 8.230 nan 0.000 0.442 137 T N -6.022 108.208 114.554 -0.541 0.000 3.069 137 T HA 0.088 4.443 4.350 0.008 0.000 0.252 137 T C 1.759 176.363 174.700 -0.160 0.000 1.053 137 T CA 0.279 62.136 62.100 -0.405 0.000 0.964 137 T CB 0.612 69.155 68.868 -0.541 0.000 1.005 137 T HN -0.008 nan 8.240 nan 0.000 0.532 138 S N 2.855 118.456 115.700 -0.165 0.000 2.401 138 S HA -0.196 4.279 4.470 0.008 0.000 0.236 138 S C 1.198 175.782 174.600 -0.027 0.000 1.058 138 S CA 1.974 60.117 58.200 -0.095 0.000 1.151 138 S CB -0.234 62.904 63.200 -0.103 0.000 1.049 138 S HN 0.745 nan 8.310 nan 0.000 0.432 139 K N 0.282 120.659 120.400 -0.039 0.000 2.827 139 K HA 0.269 4.593 4.320 0.008 0.000 0.222 139 K C -0.460 176.219 176.600 0.131 0.000 1.114 139 K CA -0.173 56.138 56.287 0.041 0.000 1.206 139 K CB -0.455 32.057 32.500 0.021 0.000 1.035 139 K HN 0.418 nan 8.250 nan 0.000 0.464 140 Y N 1.177 121.476 120.300 -0.002 0.000 2.316 140 Y HA 0.360 4.913 4.550 0.006 0.000 0.331 140 Y C 0.224 176.154 175.900 0.050 0.000 1.083 140 Y CA -0.420 57.702 58.100 0.036 0.000 1.206 140 Y CB 0.562 39.022 38.460 0.000 0.000 1.195 140 Y HN 0.026 nan 8.280 nan 0.000 0.497 141 R N 0.000 120.137 120.500 -0.606 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 55.865 56.100 -0.391 0.000 0.921 141 R CB 0.000 30.192 30.300 -0.180 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535