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 1hab_1_A 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 1.985 123.226 121.223 0.029 0.000 3.573 2 L HA -0.121 4.219 4.340 0.000 0.000 0.578 2 L C 0.677 177.560 176.870 0.022 0.000 1.299 2 L CA 1.094 55.957 54.840 0.038 0.000 0.914 2 L CB -1.607 40.488 42.059 0.059 0.000 1.563 2 L HN 0.783 nan 8.230 nan 0.000 0.860 3 S N 0.941 116.650 115.700 0.014 0.000 2.587 3 S HA 0.418 4.888 4.470 0.000 0.000 0.260 3 S C -0.463 174.141 174.600 0.007 0.000 1.353 3 S CA -0.252 57.953 58.200 0.007 0.000 0.995 3 S CB 0.789 63.991 63.200 0.004 0.000 0.912 3 S HN 0.430 nan 8.310 nan 0.000 0.568 4 P HA -0.158 nan 4.420 nan 0.000 0.216 4 P C 1.514 178.813 177.300 -0.001 0.000 1.150 4 P CA 2.015 65.116 63.100 0.001 0.000 0.843 4 P CB -0.424 31.276 31.700 -0.001 0.000 0.787 5 A N 0.797 123.616 122.820 -0.001 0.000 1.851 5 A HA -0.232 4.088 4.320 0.000 0.000 0.216 5 A C 2.142 179.725 177.584 -0.002 0.000 1.195 5 A CA 2.336 54.371 52.037 -0.003 0.000 0.622 5 A CB -1.525 17.473 19.000 -0.004 0.000 0.831 5 A HN 0.096 nan 8.150 nan 0.000 0.444 6 D N 0.050 120.451 120.400 0.003 0.000 2.108 6 D HA -0.188 4.452 4.640 0.000 0.000 0.190 6 D C 1.862 178.162 176.300 0.000 0.000 0.995 6 D CA 1.861 55.866 54.000 0.009 0.000 0.834 6 D CB -0.477 40.337 40.800 0.024 0.000 0.967 6 D HN 0.602 nan 8.370 nan 0.000 0.446 7 K N 0.205 120.605 120.400 0.000 0.000 2.293 7 K HA -0.126 4.194 4.320 0.000 0.000 0.204 7 K C 2.064 178.648 176.600 -0.026 0.000 1.045 7 K CA 1.081 57.358 56.287 -0.016 0.000 0.933 7 K CB -0.304 32.193 32.500 -0.005 0.000 0.736 7 K HN 0.105 nan 8.250 nan 0.000 0.463 8 T N 1.724 116.270 114.554 -0.015 0.000 2.643 8 T HA -0.077 4.273 4.350 0.000 0.000 0.256 8 T C 1.601 176.295 174.700 -0.010 0.000 1.061 8 T CA 1.233 63.326 62.100 -0.011 0.000 1.163 8 T CB -0.324 68.540 68.868 -0.006 0.000 0.865 8 T HN 0.323 nan 8.240 nan 0.000 0.407 9 N N 1.283 119.979 118.700 -0.007 0.000 2.132 9 N HA -0.124 4.616 4.740 0.000 0.000 0.191 9 N C 1.974 177.487 175.510 0.005 0.000 1.015 9 N CA 1.009 54.059 53.050 0.001 0.000 0.864 9 N CB -0.667 37.818 38.487 -0.003 0.000 1.006 9 N HN 0.143 nan 8.380 nan 0.000 0.430 10 V N 2.358 122.255 119.914 -0.028 0.000 2.233 10 V HA -0.246 3.875 4.120 0.000 0.000 0.247 10 V C 2.440 178.510 176.094 -0.039 0.000 1.050 10 V CA 1.696 63.942 62.300 -0.090 0.000 1.010 10 V CB -0.382 31.306 31.823 -0.224 0.000 0.637 10 V HN 0.316 nan 8.190 nan 0.000 0.444 11 K N -0.154 120.224 120.400 -0.036 0.000 2.063 11 K HA -0.164 4.156 4.320 0.000 0.000 0.208 11 K C 2.260 178.896 176.600 0.060 0.000 1.048 11 K CA 1.466 57.767 56.287 0.022 0.000 0.928 11 K CB -0.534 31.968 32.500 0.004 0.000 0.713 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 2.006 124.847 122.820 0.036 0.000 1.842 12 A HA -0.207 4.113 4.320 0.000 0.000 0.217 12 A C 2.497 180.115 177.584 0.056 0.000 1.206 12 A CA 2.468 54.526 52.037 0.035 0.000 0.630 12 A CB -1.047 17.967 19.000 0.024 0.000 0.839 12 A HN 0.350 nan 8.150 nan 0.000 0.447 13 A N -2.115 120.755 122.820 0.084 0.000 1.940 13 A HA -0.207 4.113 4.320 0.000 0.000 0.219 13 A C 2.160 179.843 177.584 0.165 0.000 1.176 13 A CA 1.458 53.570 52.037 0.125 0.000 0.631 13 A CB -0.888 18.213 19.000 0.169 0.000 0.814 13 A HN 0.841 nan 8.150 nan 0.000 0.446 14 W N 0.432 121.710 121.300 -0.038 0.000 2.379 14 W HA -0.118 4.542 4.660 0.000 0.000 0.307 14 W C 2.229 178.739 176.519 -0.015 0.000 1.200 14 W CA 1.296 58.619 57.345 -0.037 0.000 1.297 14 W CB -0.421 28.977 29.460 -0.104 0.000 1.140 14 W HN 0.415 nan 8.180 nan 0.000 0.507 15 G N 1.000 109.814 108.800 0.024 0.000 2.491 15 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 15 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 15 G C 1.575 176.403 174.900 -0.120 0.000 1.180 15 G CA 1.181 46.249 45.100 -0.053 0.000 0.774 15 G HN 0.008 nan 8.290 nan 0.000 0.562 16 K N 0.299 120.653 120.400 -0.076 0.000 2.173 16 K HA -0.095 4.226 4.320 0.000 0.000 0.207 16 K C 2.658 179.165 176.600 -0.156 0.000 1.046 16 K CA 1.116 57.355 56.287 -0.080 0.000 0.929 16 K CB -0.725 31.762 32.500 -0.022 0.000 0.720 16 K HN 0.307 nan 8.250 nan 0.000 0.453 17 V N -0.430 119.318 119.914 -0.277 0.000 2.283 17 V HA -0.109 4.011 4.120 0.000 0.000 0.243 17 V C 1.954 177.811 176.094 -0.395 0.000 1.039 17 V CA 1.458 63.520 62.300 -0.397 0.000 1.016 17 V CB -1.269 30.022 31.823 -0.886 0.000 0.650 17 V HN 0.571 nan 8.190 nan 0.000 0.449 18 G N 0.655 109.198 108.800 -0.429 0.000 2.684 18 G HA2 -0.386 3.574 3.960 0.000 0.000 0.332 18 G HA3 -0.386 3.574 3.960 0.000 0.000 0.332 18 G C 1.198 175.958 174.900 -0.233 0.000 1.306 18 G CA 1.166 46.103 45.100 -0.273 0.000 1.002 18 G HN 1.246 nan 8.290 nan 0.000 0.545 19 A N -0.837 121.918 122.820 -0.109 0.000 2.272 19 A HA 0.010 4.330 4.320 0.000 0.000 0.213 19 A C 1.782 179.213 177.584 -0.255 0.000 1.183 19 A CA 2.114 54.071 52.037 -0.133 0.000 0.719 19 A CB -0.627 18.316 19.000 -0.095 0.000 0.771 19 A HN 0.735 nan 8.150 nan 0.000 0.484 20 H N -1.554 117.218 119.070 -0.496 0.000 2.562 20 H HA 0.183 4.739 4.556 0.000 0.000 0.267 20 H C 2.459 177.210 175.328 -0.962 0.000 0.959 20 H CA 0.467 56.042 56.048 -0.788 0.000 1.204 20 H CB 0.110 29.223 29.762 -1.082 0.000 1.430 20 H HN 0.578 nan 8.280 nan 0.000 0.545 21 A N 1.394 123.865 122.820 -0.581 0.000 1.906 21 A HA -0.301 4.019 4.320 0.000 0.000 0.222 21 A C 2.686 180.160 177.584 -0.183 0.000 1.282 21 A CA 2.263 54.074 52.037 -0.378 0.000 0.675 21 A CB -1.453 17.416 19.000 -0.219 0.000 0.838 21 A HN 0.506 nan 8.150 nan 0.000 0.469 22 G N -0.758 107.946 108.800 -0.160 0.000 2.459 22 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 22 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 22 G C 1.320 176.176 174.900 -0.073 0.000 1.183 22 G CA 1.222 46.273 45.100 -0.081 0.000 0.776 22 G HN 0.713 nan 8.290 nan 0.000 0.552 23 E N -0.235 119.877 120.200 -0.148 0.000 2.130 23 E HA -0.200 4.150 4.350 0.000 0.000 0.196 23 E C 2.278 178.952 176.600 0.123 0.000 0.998 23 E CA 1.404 57.779 56.400 -0.041 0.000 0.806 23 E CB -0.284 29.373 29.700 -0.072 0.000 0.738 23 E HN 0.561 nan 8.360 nan 0.000 0.459 24 Y N 0.491 120.731 120.300 -0.100 0.000 2.184 24 Y HA 0.028 4.579 4.550 0.000 0.000 0.290 24 Y C 2.651 178.528 175.900 -0.038 0.000 1.129 24 Y CA 0.808 58.834 58.100 -0.123 0.000 1.144 24 Y CB -1.351 37.004 38.460 -0.176 0.000 0.995 24 Y HN 0.093 nan 8.280 nan 0.000 0.513 25 G N 0.168 109.064 108.800 0.160 0.000 2.476 25 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 25 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 25 G C 2.008 176.933 174.900 0.043 0.000 1.164 25 G CA 1.778 46.935 45.100 0.096 0.000 0.768 25 G HN 0.469 nan 8.290 nan 0.000 0.560 26 A N 0.469 123.318 122.820 0.048 0.000 1.892 26 A HA -0.120 4.200 4.320 0.000 0.000 0.218 26 A C 2.162 179.770 177.584 0.040 0.000 1.188 26 A CA 2.202 54.266 52.037 0.044 0.000 0.631 26 A CB -0.558 18.470 19.000 0.047 0.000 0.822 26 A HN 0.501 nan 8.150 nan 0.000 0.447 27 E N -0.547 119.688 120.200 0.059 0.000 2.017 27 E HA -0.146 4.205 4.350 0.000 0.000 0.193 27 E C 2.332 178.923 176.600 -0.016 0.000 0.997 27 E CA 1.042 57.468 56.400 0.042 0.000 0.804 27 E CB -0.298 29.427 29.700 0.041 0.000 0.757 27 E HN 0.544 nan 8.360 nan 0.000 0.448 28 A N 1.032 123.840 122.820 -0.021 0.000 1.958 28 A HA -0.239 4.081 4.320 0.000 0.000 0.221 28 A C 2.187 179.684 177.584 -0.144 0.000 1.178 28 A CA 1.492 53.495 52.037 -0.057 0.000 0.642 28 A CB -0.776 18.216 19.000 -0.014 0.000 0.816 28 A HN 0.283 nan 8.150 nan 0.000 0.453 29 L N -1.489 119.623 121.223 -0.184 0.000 1.988 29 L HA -0.184 4.156 4.340 0.000 0.000 0.207 29 L C 2.691 179.172 176.870 -0.648 0.000 1.071 29 L CA 1.808 56.367 54.840 -0.469 0.000 0.744 29 L CB -0.613 41.278 42.059 -0.280 0.000 0.893 29 L HN 0.567 nan 8.230 nan 0.000 0.433 30 E N 0.170 120.245 120.200 -0.209 0.000 2.086 30 E HA -0.278 4.072 4.350 0.000 0.000 0.200 30 E C 2.366 178.934 176.600 -0.053 0.000 1.012 30 E CA 1.442 57.840 56.400 -0.003 0.000 0.812 30 E CB 0.085 29.845 29.700 0.099 0.000 0.743 30 E HN 0.295 nan 8.360 nan 0.000 0.453 31 R N -0.129 120.323 120.500 -0.081 0.000 2.083 31 R HA -0.184 4.156 4.340 0.000 0.000 0.237 31 R C 2.525 178.818 176.300 -0.011 0.000 1.137 31 R CA 1.730 57.805 56.100 -0.042 0.000 0.951 31 R CB -0.501 29.773 30.300 -0.043 0.000 0.851 31 R HN 0.378 nan 8.270 nan 0.000 0.434 32 M N 0.112 119.652 119.600 -0.100 0.000 2.117 32 M HA -0.159 4.321 4.480 0.000 0.000 0.262 32 M C 1.532 177.892 176.300 0.100 0.000 1.065 32 M CA 1.697 57.007 55.300 0.016 0.000 1.114 32 M CB -0.024 32.406 32.600 -0.283 0.000 1.361 32 M HN -0.031 nan 8.290 nan 0.000 0.408 33 F N 0.388 120.410 119.950 0.120 0.000 2.113 33 F HA -0.159 4.368 4.527 0.000 0.000 0.297 33 F C 1.986 177.833 175.800 0.078 0.000 1.103 33 F CA 1.213 59.270 58.000 0.096 0.000 1.248 33 F CB -1.333 37.698 39.000 0.051 0.000 0.999 33 F HN 0.098 nan 8.300 nan 0.000 0.475 34 L N -0.603 120.746 121.223 0.211 0.000 2.005 34 L HA -0.189 4.151 4.340 0.000 0.000 0.207 34 L C 2.457 179.325 176.870 -0.003 0.000 1.072 34 L CA 1.696 56.592 54.840 0.093 0.000 0.744 34 L CB -1.084 41.003 42.059 0.046 0.000 0.895 34 L HN -0.022 nan 8.230 nan 0.000 0.433 35 S N -1.419 114.236 115.700 -0.076 0.000 2.406 35 S HA 0.033 4.503 4.470 0.000 0.000 0.228 35 S C 0.192 174.408 174.600 -0.639 0.000 1.020 35 S CA 0.818 58.767 58.200 -0.420 0.000 0.965 35 S CB -0.136 62.734 63.200 -0.550 0.000 0.798 35 S HN 0.210 nan 8.310 nan 0.000 0.488 36 F N 0.740 120.749 119.950 0.099 0.000 2.809 36 F HA 0.364 4.891 4.527 0.001 0.000 0.369 36 F C -2.283 173.615 175.800 0.164 0.000 1.225 36 F CA -2.095 55.971 58.000 0.109 0.000 1.201 36 F CB 1.464 40.520 39.000 0.093 0.000 1.527 36 F HN -0.092 nan 8.300 nan 0.000 0.565 37 P HA -0.158 nan 4.420 nan 0.000 0.221 37 P C 1.947 179.383 177.300 0.226 0.000 1.150 37 P CA 1.338 64.576 63.100 0.230 0.000 0.800 37 P CB 0.142 31.924 31.700 0.137 0.000 0.787 38 T N -0.217 114.471 114.554 0.224 0.000 2.760 38 T HA -0.192 4.158 4.350 0.000 0.000 0.269 38 T C 1.762 176.628 174.700 0.277 0.000 1.047 38 T CA 2.639 64.861 62.100 0.202 0.000 1.139 38 T CB -1.180 67.806 68.868 0.196 0.000 0.855 38 T HN 0.300 nan 8.240 nan 0.000 0.471 39 T N -0.912 113.857 114.554 0.358 0.000 2.995 39 T HA 0.072 4.422 4.350 0.000 0.000 0.269 39 T C 1.853 176.885 174.700 0.554 0.000 1.091 39 T CA 0.647 63.032 62.100 0.474 0.000 1.128 39 T CB -0.300 68.832 68.868 0.440 0.000 0.891 39 T HN 0.469 nan 8.240 nan 0.000 0.492 40 K N 0.630 121.246 120.400 0.361 0.000 2.211 40 K HA -0.051 4.270 4.320 0.000 0.000 0.203 40 K C 2.452 179.134 176.600 0.137 0.000 1.050 40 K CA 1.194 57.550 56.287 0.115 0.000 0.945 40 K CB -0.703 31.797 32.500 -0.000 0.000 0.732 40 K HN 0.339 nan 8.250 nan 0.000 0.451 41 T N 0.539 115.175 114.554 0.136 0.000 2.751 41 T HA -0.199 4.152 4.350 0.000 0.000 0.268 41 T C 1.259 175.911 174.700 -0.080 0.000 1.045 41 T CA 1.481 63.580 62.100 -0.001 0.000 1.142 41 T CB -0.208 68.629 68.868 -0.052 0.000 0.851 41 T HN 0.263 nan 8.240 nan 0.000 0.474 42 Y N -1.087 119.221 120.300 0.013 0.000 2.511 42 Y HA 0.294 4.845 4.550 0.000 0.000 0.279 42 Y C 0.429 176.063 175.900 -0.445 0.000 1.157 42 Y CA -0.049 57.924 58.100 -0.211 0.000 1.300 42 Y CB 0.329 38.605 38.460 -0.306 0.000 1.052 42 Y HN 0.196 nan 8.280 nan 0.000 0.529 43 F N 0.135 120.042 119.950 -0.071 0.000 2.679 43 F HA 0.343 4.870 4.527 0.000 0.000 0.354 43 F C -1.776 173.848 175.800 -0.292 0.000 1.423 43 F CA -2.558 55.216 58.000 -0.377 0.000 1.141 43 F CB 0.397 38.999 39.000 -0.664 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.199 nan 4.420 nan 0.000 0.220 44 P C 0.984 178.370 177.300 0.144 0.000 1.148 44 P CA 1.599 64.746 63.100 0.079 0.000 0.803 44 P CB -0.187 31.547 31.700 0.056 0.000 0.782 45 H N -2.610 116.478 119.070 0.030 0.000 2.592 45 H HA 0.278 4.834 4.556 0.000 0.000 0.291 45 H C -0.366 175.226 175.328 0.440 0.000 1.052 45 H CA -0.572 55.567 56.048 0.151 0.000 1.175 45 H CB -0.966 28.867 29.762 0.117 0.000 1.378 45 H HN 0.019 nan 8.280 nan 0.000 0.576 46 F N 1.277 121.069 119.950 -0.264 0.000 2.577 46 F HA 0.253 4.780 4.527 0.000 0.000 0.318 46 F C -0.077 175.638 175.800 -0.142 0.000 1.065 46 F CA -2.057 55.797 58.000 -0.244 0.000 0.929 46 F CB 1.955 40.764 39.000 -0.318 0.000 1.237 46 F HN 0.018 nan 8.300 nan 0.000 0.468 47 D N 2.077 122.468 120.400 -0.015 0.000 2.295 47 D HA 0.277 4.917 4.640 0.000 0.000 0.248 47 D C 0.001 176.271 176.300 -0.049 0.000 1.154 47 D CA 0.008 53.987 54.000 -0.034 0.000 0.857 47 D CB 0.920 41.686 40.800 -0.057 0.000 1.117 47 D HN 0.255 nan 8.370 nan 0.000 0.468 48 L N 2.853 124.049 121.223 -0.046 0.000 2.728 48 L HA 0.174 4.514 4.340 0.000 0.000 0.238 48 L C 0.760 177.634 176.870 0.008 0.000 1.143 48 L CA 0.022 54.818 54.840 -0.073 0.000 0.937 48 L CB -0.781 41.136 42.059 -0.237 0.000 1.225 48 L HN 0.456 nan 8.230 nan 0.000 0.507 49 S N -2.460 113.247 115.700 0.011 0.000 2.579 49 S HA -0.030 4.441 4.470 0.000 0.000 0.275 49 S C 1.524 176.168 174.600 0.073 0.000 1.345 49 S CA 0.102 58.330 58.200 0.046 0.000 1.031 49 S CB 0.578 63.791 63.200 0.022 0.000 0.892 49 S HN 0.455 nan 8.310 nan 0.000 0.529 50 H N 2.896 121.983 119.070 0.029 0.000 2.362 50 H HA -0.129 4.427 4.556 0.000 0.000 0.294 50 H C 1.897 177.238 175.328 0.022 0.000 1.113 50 H CA 2.456 58.523 56.048 0.032 0.000 1.253 50 H CB -0.951 28.827 29.762 0.027 0.000 1.363 50 H HN 0.782 nan 8.280 nan 0.000 0.494 51 G N -0.677 107.967 108.800 -0.260 0.000 2.604 51 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 51 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 51 G C 0.436 175.216 174.900 -0.200 0.000 1.265 51 G CA 0.994 45.915 45.100 -0.299 0.000 0.804 51 G HN 0.579 nan 8.290 nan 0.000 0.579 52 S N -0.398 115.231 115.700 -0.117 0.000 3.798 52 S HA -0.061 4.410 4.470 0.000 0.000 0.351 52 S C 1.387 175.923 174.600 -0.106 0.000 0.789 52 S CA 0.605 58.745 58.200 -0.099 0.000 1.322 52 S CB -0.873 62.284 63.200 -0.072 0.000 1.663 52 S HN 1.226 nan 8.310 nan 0.000 0.521 53 A N 4.198 126.948 122.820 -0.116 0.000 1.873 53 A HA -0.134 4.186 4.320 0.000 0.000 0.215 53 A C 1.874 179.372 177.584 -0.143 0.000 1.186 53 A CA 1.837 53.809 52.037 -0.108 0.000 0.616 53 A CB -0.500 18.441 19.000 -0.098 0.000 0.823 53 A HN 0.832 nan 8.150 nan 0.000 0.442 54 Q N -0.467 119.190 119.800 -0.238 0.000 2.062 54 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 54 Q C 2.143 177.911 176.000 -0.388 0.000 0.996 54 Q CA 2.373 57.894 55.803 -0.469 0.000 0.859 54 Q CB -0.421 27.880 28.738 -0.727 0.000 0.920 54 Q HN 0.490 nan 8.270 nan 0.000 0.415 55 V N 1.056 120.846 119.914 -0.206 0.000 2.343 55 V HA -0.292 3.828 4.120 0.000 0.000 0.247 55 V C 2.106 178.231 176.094 0.052 0.000 1.051 55 V CA 1.896 64.213 62.300 0.028 0.000 1.036 55 V CB -0.536 31.349 31.823 0.103 0.000 0.654 55 V HN 0.336 nan 8.190 nan 0.000 0.451 56 K N 0.320 120.715 120.400 -0.007 0.000 2.032 56 K HA -0.166 4.154 4.320 0.000 0.000 0.209 56 K C 2.266 178.877 176.600 0.018 0.000 1.048 56 K CA 1.692 57.979 56.287 0.000 0.000 0.927 56 K CB -0.722 31.761 32.500 -0.029 0.000 0.712 56 K HN 0.574 nan 8.250 nan 0.000 0.441 57 G N 0.385 109.192 108.800 0.012 0.000 2.402 57 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 57 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 57 G C 1.328 176.310 174.900 0.136 0.000 1.162 57 G CA 0.976 46.105 45.100 0.047 0.000 0.777 57 G HN 0.318 nan 8.290 nan 0.000 0.539 58 H N 0.928 120.047 119.070 0.082 0.000 2.353 58 H HA 0.002 4.558 4.556 0.000 0.000 0.300 58 H C 2.712 178.127 175.328 0.145 0.000 1.090 58 H CA 1.656 57.821 56.048 0.194 0.000 1.327 58 H CB -0.623 29.373 29.762 0.391 0.000 1.383 58 H HN 0.228 nan 8.280 nan 0.000 0.508 59 G N 0.710 109.531 108.800 0.034 0.000 2.476 59 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 59 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 59 G C 1.772 176.664 174.900 -0.014 0.000 1.164 59 G CA 0.961 46.056 45.100 -0.008 0.000 0.768 59 G HN 0.400 nan 8.290 nan 0.000 0.560 60 K N 0.467 120.869 120.400 0.004 0.000 2.032 60 K HA -0.152 4.168 4.320 0.000 0.000 0.209 60 K C 2.622 179.233 176.600 0.019 0.000 1.048 60 K CA 1.389 57.682 56.287 0.011 0.000 0.927 60 K CB -0.137 32.371 32.500 0.012 0.000 0.712 60 K HN 0.173 nan 8.250 nan 0.000 0.441 61 K N 0.510 120.914 120.400 0.007 0.000 2.009 61 K HA -0.144 4.177 4.320 0.000 0.000 0.210 61 K C 2.183 178.776 176.600 -0.012 0.000 1.049 61 K CA 1.395 57.694 56.287 0.020 0.000 0.929 61 K CB -0.917 31.627 32.500 0.073 0.000 0.714 61 K HN 0.152 nan 8.250 nan 0.000 0.440 62 V N 1.563 121.409 119.914 -0.113 0.000 2.358 62 V HA -0.190 3.930 4.120 0.000 0.000 0.246 62 V C 2.331 178.460 176.094 0.058 0.000 1.047 62 V CA 2.086 64.360 62.300 -0.043 0.000 1.035 62 V CB -0.558 31.213 31.823 -0.087 0.000 0.658 62 V HN 0.325 nan 8.190 nan 0.000 0.452 63 A N -0.321 122.554 122.820 0.091 0.000 1.873 63 A HA -0.304 4.016 4.320 0.000 0.000 0.218 63 A C 2.062 179.787 177.584 0.235 0.000 1.193 63 A CA 2.199 54.366 52.037 0.217 0.000 0.629 63 A CB -1.078 18.016 19.000 0.156 0.000 0.826 63 A HN 0.656 nan 8.150 nan 0.000 0.447 64 D N -0.262 120.223 120.400 0.141 0.000 2.190 64 D HA -0.136 4.504 4.640 0.000 0.000 0.200 64 D C 2.140 178.513 176.300 0.122 0.000 0.992 64 D CA 1.520 55.598 54.000 0.131 0.000 0.854 64 D CB -0.150 40.701 40.800 0.085 0.000 0.936 64 D HN 0.482 nan 8.370 nan 0.000 0.462 65 A N 0.610 123.486 122.820 0.093 0.000 1.930 65 A HA -0.031 4.289 4.320 0.000 0.000 0.215 65 A C 2.373 179.983 177.584 0.042 0.000 1.176 65 A CA 0.358 52.428 52.037 0.056 0.000 0.632 65 A CB -0.525 18.499 19.000 0.040 0.000 0.819 65 A HN 0.163 nan 8.150 nan 0.000 0.445 66 L N -0.563 120.687 121.223 0.044 0.000 2.191 66 L HA -0.154 4.187 4.340 0.000 0.000 0.212 66 L C 2.703 179.512 176.870 -0.102 0.000 1.103 66 L CA 1.577 56.388 54.840 -0.050 0.000 0.769 66 L CB -0.818 41.137 42.059 -0.174 0.000 0.908 66 L HN 0.360 nan 8.230 nan 0.000 0.438 67 T N -0.194 114.413 114.554 0.089 0.000 2.614 67 T HA -0.216 4.134 4.350 0.000 0.000 0.263 67 T C 1.609 176.388 174.700 0.132 0.000 1.055 67 T CA 1.990 64.213 62.100 0.204 0.000 1.162 67 T CB -0.353 68.717 68.868 0.338 0.000 0.863 67 T HN 0.409 nan 8.240 nan 0.000 0.414 68 N N 1.372 120.139 118.700 0.112 0.000 2.334 68 N HA -0.081 4.659 4.740 0.000 0.000 0.187 68 N C 1.641 177.204 175.510 0.088 0.000 1.016 68 N CA 1.432 54.532 53.050 0.082 0.000 0.879 68 N CB -0.236 38.230 38.487 -0.035 0.000 0.965 68 N HN 0.368 nan 8.380 nan 0.000 0.438 69 A N -0.114 122.751 122.820 0.074 0.000 1.898 69 A HA 0.059 4.379 4.320 0.000 0.000 0.214 69 A C 2.381 180.077 177.584 0.187 0.000 1.183 69 A CA 1.099 53.207 52.037 0.120 0.000 0.622 69 A CB -0.737 18.330 19.000 0.111 0.000 0.824 69 A HN 0.181 nan 8.150 nan 0.000 0.444 70 V N 0.266 120.210 119.914 0.050 0.000 2.287 70 V HA -0.305 3.816 4.120 0.000 0.000 0.248 70 V C 3.085 179.201 176.094 0.036 0.000 1.053 70 V CA 2.035 64.261 62.300 -0.124 0.000 1.027 70 V CB -1.340 30.324 31.823 -0.265 0.000 0.646 70 V HN 0.618 nan 8.190 nan 0.000 0.447 71 A N -0.133 122.769 122.820 0.135 0.000 1.869 71 A HA -0.268 4.053 4.320 0.000 0.000 0.218 71 A C 1.622 179.242 177.584 0.061 0.000 1.203 71 A CA 2.401 54.527 52.037 0.149 0.000 0.638 71 A CB -0.774 18.422 19.000 0.326 0.000 0.831 71 A HN 0.755 nan 8.150 nan 0.000 0.450 72 H N -1.198 117.888 119.070 0.027 0.000 2.591 72 H HA 0.338 4.894 4.556 0.000 0.000 0.302 72 H C 1.104 176.451 175.328 0.032 0.000 1.163 72 H CA 0.022 56.085 56.048 0.024 0.000 1.049 72 H CB -0.200 29.575 29.762 0.022 0.000 1.543 72 H HN 0.197 nan 8.280 nan 0.000 0.523 73 V N -0.372 119.618 119.914 0.127 0.000 2.660 73 V HA -0.258 3.862 4.120 0.000 0.000 0.257 73 V C 1.436 177.583 176.094 0.088 0.000 1.088 73 V CA 2.127 64.498 62.300 0.119 0.000 1.106 73 V CB 0.127 31.989 31.823 0.065 0.000 0.686 73 V HN 0.499 nan 8.190 nan 0.000 0.481 74 D N -0.010 120.428 120.400 0.064 0.000 2.084 74 D HA -0.077 4.563 4.640 0.000 0.000 0.199 74 D C 0.934 177.265 176.300 0.051 0.000 0.981 74 D CA 1.666 55.692 54.000 0.043 0.000 0.841 74 D CB -0.170 40.642 40.800 0.020 0.000 0.997 74 D HN 0.550 nan 8.370 nan 0.000 0.454 75 D N 0.469 120.914 120.400 0.075 0.000 2.973 75 D HA 0.086 4.727 4.640 0.000 0.000 0.263 75 D C 1.510 177.856 176.300 0.076 0.000 1.266 75 D CA -0.134 53.908 54.000 0.069 0.000 0.975 75 D CB -0.045 40.797 40.800 0.071 0.000 1.032 75 D HN 0.114 nan 8.370 nan 0.000 0.510 76 M N -0.271 119.358 119.600 0.049 0.000 2.296 76 M HA 0.078 4.558 4.480 0.000 0.000 0.265 76 M C -0.929 175.351 176.300 -0.034 0.000 1.064 76 M CA 0.526 55.831 55.300 0.008 0.000 1.109 76 M CB -1.548 31.045 32.600 -0.011 0.000 1.396 76 M HN -0.010 nan 8.290 nan 0.000 0.430 77 P HA -0.163 nan 4.420 nan 0.000 0.215 77 P C 1.155 178.434 177.300 -0.035 0.000 1.157 77 P CA 1.673 64.746 63.100 -0.044 0.000 0.874 77 P CB -0.290 31.391 31.700 -0.033 0.000 0.790 78 N N -0.525 118.166 118.700 -0.015 0.000 2.409 78 N HA -0.048 4.692 4.740 0.000 0.000 0.179 78 N C 1.440 176.929 175.510 -0.034 0.000 1.032 78 N CA 1.069 54.112 53.050 -0.012 0.000 0.898 78 N CB -0.683 37.811 38.487 0.012 0.000 0.971 78 N HN -0.061 nan 8.380 nan 0.000 0.441 79 A N -0.235 122.553 122.820 -0.054 0.000 2.016 79 A HA 0.147 4.468 4.320 0.000 0.000 0.217 79 A C 1.654 179.173 177.584 -0.109 0.000 1.162 79 A CA 0.751 52.709 52.037 -0.131 0.000 0.662 79 A CB -0.130 18.770 19.000 -0.168 0.000 0.812 79 A HN 0.329 nan 8.150 nan 0.000 0.450 80 L N -1.933 119.242 121.223 -0.080 0.000 2.966 80 L HA 0.206 4.546 4.340 0.000 0.000 0.262 80 L C 1.993 178.832 176.870 -0.053 0.000 1.165 80 L CA 0.111 54.908 54.840 -0.072 0.000 0.978 80 L CB 0.166 42.166 42.059 -0.098 0.000 1.337 80 L HN 0.140 nan 8.230 nan 0.000 0.563 81 S N 1.291 116.963 115.700 -0.047 0.000 2.390 81 S HA -0.362 4.109 4.470 0.000 0.000 0.234 81 S C 2.304 176.897 174.600 -0.012 0.000 1.063 81 S CA 2.238 60.419 58.200 -0.033 0.000 1.108 81 S CB -0.146 63.041 63.200 -0.020 0.000 0.975 81 S HN 0.576 nan 8.310 nan 0.000 0.442 82 A N 1.476 124.296 122.820 0.001 0.000 1.884 82 A HA -0.144 4.176 4.320 0.000 0.000 0.219 82 A C 2.039 179.652 177.584 0.049 0.000 1.197 82 A CA 1.759 53.810 52.037 0.023 0.000 0.637 82 A CB -0.841 18.173 19.000 0.023 0.000 0.827 82 A HN 0.448 nan 8.150 nan 0.000 0.450 83 L N -0.534 120.726 121.223 0.063 0.000 2.027 83 L HA -0.093 4.248 4.340 0.000 0.000 0.206 83 L C 2.789 179.771 176.870 0.187 0.000 1.074 83 L CA 2.119 57.057 54.840 0.164 0.000 0.745 83 L CB -1.792 40.343 42.059 0.127 0.000 0.898 83 L HN 0.444 nan 8.230 nan 0.000 0.433 84 S N -0.260 115.447 115.700 0.010 0.000 2.365 84 S HA -0.255 4.215 4.470 0.000 0.000 0.225 84 S C 1.675 176.204 174.600 -0.118 0.000 1.039 84 S CA 1.926 60.071 58.200 -0.092 0.000 1.033 84 S CB -0.170 62.937 63.200 -0.154 0.000 0.887 84 S HN 0.467 nan 8.310 nan 0.000 0.447 85 D N 0.216 120.579 120.400 -0.061 0.000 2.092 85 D HA -0.105 4.535 4.640 0.000 0.000 0.193 85 D C 1.904 178.199 176.300 -0.009 0.000 0.994 85 D CA 1.206 55.188 54.000 -0.031 0.000 0.828 85 D CB -0.202 40.654 40.800 0.094 0.000 0.963 85 D HN 0.269 nan 8.370 nan 0.000 0.450 86 L N -0.023 121.219 121.223 0.032 0.000 2.042 86 L HA -0.186 4.154 4.340 0.000 0.000 0.210 86 L C 1.634 178.472 176.870 -0.053 0.000 1.076 86 L CA 2.002 56.840 54.840 -0.003 0.000 0.749 86 L CB -0.644 41.406 42.059 -0.015 0.000 0.893 86 L HN 0.141 nan 8.230 nan 0.000 0.432 87 H N -0.821 118.235 119.070 -0.024 0.000 2.372 87 H HA 0.212 4.768 4.556 0.000 0.000 0.301 87 H C 2.061 177.366 175.328 -0.037 0.000 1.065 87 H CA 1.333 57.392 56.048 0.019 0.000 1.364 87 H CB -0.271 29.573 29.762 0.137 0.000 1.406 87 H HN 0.497 nan 8.280 nan 0.000 0.521 88 A N 0.705 123.434 122.820 -0.151 0.000 1.832 88 A HA -0.123 4.197 4.320 0.000 0.000 0.214 88 A C 1.852 179.312 177.584 -0.207 0.000 1.242 88 A CA 1.314 53.027 52.037 -0.540 0.000 0.603 88 A CB -0.609 17.765 19.000 -1.043 0.000 0.902 88 A HN 0.409 nan 8.150 nan 0.000 0.455 89 H N -0.299 118.734 119.070 -0.062 0.000 2.299 89 H HA -0.071 4.486 4.556 0.000 0.000 0.302 89 H C 2.046 177.386 175.328 0.020 0.000 1.078 89 H CA 1.801 57.851 56.048 0.004 0.000 1.323 89 H CB -0.426 29.329 29.762 -0.012 0.000 1.381 89 H HN 0.531 nan 8.280 nan 0.000 0.498 90 K N 0.654 121.127 120.400 0.122 0.000 2.031 90 K HA -0.032 4.288 4.320 0.000 0.000 0.205 90 K C 1.961 178.577 176.600 0.028 0.000 1.049 90 K CA 0.854 57.171 56.287 0.050 0.000 0.939 90 K CB 0.108 32.610 32.500 0.003 0.000 0.717 90 K HN 0.106 nan 8.250 nan 0.000 0.438 91 L N 0.001 121.238 121.223 0.025 0.000 2.556 91 L HA 0.220 4.560 4.340 0.000 0.000 0.226 91 L C 0.110 177.078 176.870 0.163 0.000 1.089 91 L CA -0.154 54.714 54.840 0.045 0.000 0.864 91 L CB 0.114 42.152 42.059 -0.035 0.000 1.067 91 L HN 0.074 nan 8.230 nan 0.000 0.477 92 R N 0.504 121.135 120.500 0.219 0.000 3.251 92 R HA -0.134 4.206 4.340 0.000 0.000 0.249 92 R C -0.449 176.084 176.300 0.388 0.000 0.949 92 R CA -0.089 56.211 56.100 0.334 0.000 0.645 92 R CB -2.150 28.281 30.300 0.219 0.000 1.065 92 R HN 0.091 nan 8.270 nan 0.000 0.452 93 V N 1.268 121.426 119.914 0.407 0.000 2.637 93 V HA -0.019 4.101 4.120 0.000 0.000 0.296 93 V C 1.133 177.420 176.094 0.322 0.000 1.046 93 V CA -0.037 62.435 62.300 0.286 0.000 1.066 93 V CB 1.256 33.024 31.823 -0.092 0.000 0.968 93 V HN 0.214 nan 8.190 nan 0.000 0.483 94 D N 7.652 128.208 120.400 0.259 0.000 2.371 94 D HA 0.081 4.721 4.640 0.000 0.000 0.256 94 D C -1.179 175.213 176.300 0.154 0.000 1.193 94 D CA -1.586 52.500 54.000 0.142 0.000 0.881 94 D CB 1.794 42.684 40.800 0.150 0.000 1.143 94 D HN 0.269 nan 8.370 nan 0.000 0.473 95 P HA -0.254 nan 4.420 nan 0.000 0.219 95 P C 1.695 179.147 177.300 0.253 0.000 1.158 95 P CA 0.848 64.141 63.100 0.321 0.000 0.895 95 P CB 0.110 31.893 31.700 0.138 0.000 0.792 96 V N 0.044 120.021 119.914 0.105 0.000 2.380 96 V HA -0.278 3.842 4.120 0.000 0.000 0.251 96 V C 2.038 178.126 176.094 -0.009 0.000 1.063 96 V CA 2.408 64.733 62.300 0.042 0.000 1.055 96 V CB -1.805 30.029 31.823 0.017 0.000 0.657 96 V HN 0.179 nan 8.190 nan 0.000 0.455 97 N N -0.726 117.938 118.700 -0.059 0.000 2.520 97 N HA -0.085 4.655 4.740 0.000 0.000 0.185 97 N C 1.501 176.851 175.510 -0.267 0.000 1.068 97 N CA 0.871 53.803 53.050 -0.197 0.000 0.911 97 N CB -0.215 38.087 38.487 -0.307 0.000 0.961 97 N HN 0.434 nan 8.380 nan 0.000 0.446 98 F N 1.533 121.433 119.950 -0.083 0.000 2.163 98 F HA -0.010 4.517 4.527 0.001 0.000 0.297 98 F C 2.066 177.811 175.800 -0.092 0.000 1.094 98 F CA 0.944 58.891 58.000 -0.088 0.000 1.290 98 F CB -0.050 38.899 39.000 -0.085 0.000 1.017 98 F HN -0.066 nan 8.300 nan 0.000 0.483 99 K N 0.237 120.678 120.400 0.068 0.000 2.103 99 K HA -0.155 4.165 4.320 0.000 0.000 0.207 99 K C 2.066 178.620 176.600 -0.076 0.000 1.048 99 K CA 1.243 57.530 56.287 -0.000 0.000 0.930 99 K CB -0.650 31.832 32.500 -0.029 0.000 0.716 99 K HN 0.337 nan 8.250 nan 0.000 0.444 100 L N 0.536 121.646 121.223 -0.188 0.000 1.988 100 L HA -0.171 4.169 4.340 0.000 0.000 0.207 100 L C 2.548 179.321 176.870 -0.163 0.000 1.071 100 L CA 0.769 55.393 54.840 -0.359 0.000 0.744 100 L CB -0.621 41.073 42.059 -0.608 0.000 0.893 100 L HN 0.134 nan 8.230 nan 0.000 0.433 101 L N -0.421 120.723 121.223 -0.131 0.000 2.191 101 L HA -0.142 4.198 4.340 0.000 0.000 0.212 101 L C 2.514 179.376 176.870 -0.013 0.000 1.103 101 L CA 1.573 56.366 54.840 -0.078 0.000 0.769 101 L CB -0.419 41.577 42.059 -0.104 0.000 0.908 101 L HN 0.081 nan 8.230 nan 0.000 0.438 102 S N -1.368 114.342 115.700 0.016 0.000 2.355 102 S HA -0.227 4.244 4.470 0.000 0.000 0.222 102 S C 1.895 176.550 174.600 0.090 0.000 1.031 102 S CA 1.133 59.364 58.200 0.050 0.000 0.993 102 S CB -0.643 62.590 63.200 0.055 0.000 0.859 102 S HN 0.712 nan 8.310 nan 0.000 0.453 103 H N 0.588 119.664 119.070 0.009 0.000 2.289 103 H HA -0.175 4.381 4.556 0.000 0.000 0.296 103 H C 1.909 177.266 175.328 0.047 0.000 1.091 103 H CA 1.986 58.062 56.048 0.046 0.000 1.274 103 H CB -0.428 29.365 29.762 0.052 0.000 1.364 103 H HN 0.399 nan 8.280 nan 0.000 0.490 104 C N 0.893 120.162 119.300 -0.051 0.000 2.409 104 C HA -0.098 4.362 4.460 0.000 0.000 0.288 104 C C 2.826 177.755 174.990 -0.101 0.000 1.395 104 C CA 0.094 59.039 59.018 -0.121 0.000 1.792 104 C CB -1.151 26.580 27.740 -0.015 0.000 1.847 104 C HN 0.497 nan 8.230 nan 0.000 0.534 105 L N 0.271 121.471 121.223 -0.038 0.000 2.068 105 L HA 0.024 4.364 4.340 0.000 0.000 0.204 105 L C 2.395 179.256 176.870 -0.016 0.000 1.076 105 L CA 1.585 56.432 54.840 0.012 0.000 0.753 105 L CB -1.210 40.888 42.059 0.065 0.000 0.910 105 L HN 0.286 nan 8.230 nan 0.000 0.439 106 L N -1.428 119.781 121.223 -0.024 0.000 1.990 106 L HA -0.264 4.076 4.340 0.000 0.000 0.213 106 L C 2.428 179.134 176.870 -0.273 0.000 1.072 106 L CA 1.230 56.038 54.840 -0.053 0.000 0.755 106 L CB -0.726 41.347 42.059 0.023 0.000 0.889 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.727 118.993 119.914 -0.323 0.000 2.594 107 V HA -0.259 3.861 4.120 0.000 0.000 0.253 107 V C 2.453 178.378 176.094 -0.281 0.000 1.069 107 V CA 2.106 64.189 62.300 -0.361 0.000 1.082 107 V CB -0.615 30.964 31.823 -0.406 0.000 0.680 107 V HN 0.501 nan 8.190 nan 0.000 0.469 108 T N -0.132 114.298 114.554 -0.208 0.000 2.851 108 T HA -0.030 4.320 4.350 0.000 0.000 0.262 108 T C 1.842 176.398 174.700 -0.239 0.000 1.043 108 T CA 0.824 62.815 62.100 -0.183 0.000 1.140 108 T CB -0.160 68.626 68.868 -0.137 0.000 0.872 108 T HN 0.147 nan 8.240 nan 0.000 0.446 109 L N 1.734 122.840 121.223 -0.196 0.000 1.970 109 L HA -0.018 4.322 4.340 0.000 0.000 0.212 109 L C 2.859 179.542 176.870 -0.312 0.000 1.071 109 L CA 1.962 56.720 54.840 -0.138 0.000 0.751 109 L CB -1.559 40.543 42.059 0.072 0.000 0.889 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N -0.634 121.727 122.820 -0.765 0.000 1.884 110 A HA -0.298 4.022 4.320 0.000 0.000 0.219 110 A C 2.407 179.739 177.584 -0.421 0.000 1.197 110 A CA 2.568 53.989 52.037 -1.025 0.000 0.637 110 A CB -1.183 17.029 19.000 -1.314 0.000 0.827 110 A HN 0.481 nan 8.150 nan 0.000 0.450 111 A N -2.257 120.371 122.820 -0.320 0.000 2.076 111 A HA -0.163 4.157 4.320 0.000 0.000 0.220 111 A C 1.771 179.188 177.584 -0.279 0.000 1.160 111 A CA 1.526 53.416 52.037 -0.245 0.000 0.653 111 A CB -0.673 18.205 19.000 -0.203 0.000 0.801 111 A HN 0.755 nan 8.150 nan 0.000 0.455 112 H N -2.169 116.726 119.070 -0.291 0.000 2.784 112 H HA 0.380 4.936 4.556 0.000 0.000 0.273 112 H C -0.470 174.776 175.328 -0.137 0.000 1.112 112 H CA 0.025 55.922 56.048 -0.251 0.000 1.162 112 H CB 0.508 29.963 29.762 -0.512 0.000 1.586 112 H HN 0.326 nan 8.280 nan 0.000 0.548 113 L N 2.019 123.232 121.223 -0.017 0.000 2.861 113 L HA 0.185 4.525 4.340 0.000 0.000 0.290 113 L C -1.661 175.249 176.870 0.066 0.000 1.346 113 L CA -1.187 53.681 54.840 0.045 0.000 0.779 113 L CB 1.252 43.382 42.059 0.119 0.000 1.143 113 L HN -0.040 nan 8.230 nan 0.000 0.548 114 P HA -0.325 nan 4.420 nan 0.000 0.214 114 P C 1.444 178.778 177.300 0.057 0.000 1.172 114 P CA 2.317 65.430 63.100 0.022 0.000 0.925 114 P CB 0.345 32.037 31.700 -0.014 0.000 0.793 115 A N -0.413 122.431 122.820 0.040 0.000 2.067 115 A HA -0.136 4.184 4.320 0.000 0.000 0.219 115 A C 2.025 179.645 177.584 0.061 0.000 1.158 115 A CA 1.372 53.434 52.037 0.041 0.000 0.661 115 A CB -0.681 18.333 19.000 0.024 0.000 0.801 115 A HN 0.185 nan 8.150 nan 0.000 0.452 116 E N -1.677 118.576 120.200 0.087 0.000 2.460 116 E HA 0.097 4.447 4.350 0.000 0.000 0.200 116 E C -0.406 176.283 176.600 0.148 0.000 1.011 116 E CA -0.180 56.279 56.400 0.098 0.000 0.912 116 E CB -0.044 29.705 29.700 0.081 0.000 0.953 116 E HN 0.530 nan 8.360 nan 0.000 0.494 117 F N 3.849 123.808 119.950 0.014 0.000 2.661 117 F HA 0.054 4.582 4.527 0.001 0.000 0.356 117 F C 0.623 176.451 175.800 0.048 0.000 1.244 117 F CA -0.470 57.542 58.000 0.021 0.000 1.290 117 F CB -0.344 38.649 39.000 -0.012 0.000 1.677 117 F HN -0.258 nan 8.300 nan 0.000 0.649 118 T N 1.458 115.913 114.554 -0.165 0.000 2.882 118 T HA 0.264 4.614 4.350 0.000 0.000 0.287 118 T C -1.635 172.949 174.700 -0.194 0.000 1.014 118 T CA -1.769 60.258 62.100 -0.121 0.000 1.049 118 T CB 1.450 70.281 68.868 -0.061 0.000 1.001 118 T HN 0.130 nan 8.240 nan 0.000 0.525 119 P HA -0.086 nan 4.420 nan 0.000 0.216 119 P C 1.473 178.709 177.300 -0.106 0.000 1.150 119 P CA 1.571 64.627 63.100 -0.073 0.000 0.843 119 P CB -0.218 31.459 31.700 -0.038 0.000 0.787 120 A N -0.993 121.775 122.820 -0.088 0.000 1.874 120 A HA -0.078 4.242 4.320 0.000 0.000 0.214 120 A C 2.356 179.892 177.584 -0.080 0.000 1.189 120 A CA 1.289 53.283 52.037 -0.072 0.000 0.615 120 A CB -1.472 17.499 19.000 -0.048 0.000 0.830 120 A HN 0.005 nan 8.150 nan 0.000 0.443 121 V N -0.066 119.781 119.914 -0.111 0.000 2.343 121 V HA -0.314 3.806 4.120 0.000 0.000 0.247 121 V C 2.443 178.444 176.094 -0.156 0.000 1.051 121 V CA 2.395 64.625 62.300 -0.116 0.000 1.036 121 V CB -0.986 30.751 31.823 -0.143 0.000 0.654 121 V HN 0.863 nan 8.190 nan 0.000 0.451 122 H N -0.027 118.735 119.070 -0.514 0.000 2.352 122 H HA -0.196 4.360 4.556 0.000 0.000 0.299 122 H C 2.203 177.436 175.328 -0.157 0.000 1.097 122 H CA 1.498 57.197 56.048 -0.581 0.000 1.311 122 H CB 0.090 29.454 29.762 -0.663 0.000 1.377 122 H HN 0.438 nan 8.280 nan 0.000 0.504 123 A N 0.171 122.974 122.820 -0.028 0.000 1.898 123 A HA -0.140 4.180 4.320 0.000 0.000 0.216 123 A C 2.553 180.158 177.584 0.035 0.000 1.181 123 A CA 1.496 53.508 52.037 -0.041 0.000 0.620 123 A CB -0.569 18.377 19.000 -0.089 0.000 0.819 123 A HN 0.566 nan 8.150 nan 0.000 0.442 124 S N 0.289 116.006 115.700 0.028 0.000 2.383 124 S HA -0.069 4.401 4.470 0.000 0.000 0.227 124 S C 1.787 176.456 174.600 0.115 0.000 1.026 124 S CA 1.324 59.556 58.200 0.052 0.000 0.981 124 S CB -0.487 62.726 63.200 0.022 0.000 0.818 124 S HN 0.465 nan 8.310 nan 0.000 0.472 125 L N 1.323 122.629 121.223 0.139 0.000 2.093 125 L HA -0.131 4.210 4.340 0.000 0.000 0.208 125 L C 2.472 179.500 176.870 0.264 0.000 1.085 125 L CA 1.470 56.445 54.840 0.224 0.000 0.755 125 L CB -0.542 41.662 42.059 0.242 0.000 0.904 125 L HN 0.310 nan 8.230 nan 0.000 0.435 126 D N 0.109 120.653 120.400 0.239 0.000 2.123 126 D HA -0.220 4.420 4.640 0.000 0.000 0.196 126 D C 2.114 178.486 176.300 0.120 0.000 0.992 126 D CA 1.432 55.551 54.000 0.198 0.000 0.833 126 D CB 0.214 41.132 40.800 0.197 0.000 0.954 126 D HN 0.166 nan 8.370 nan 0.000 0.455 127 K N -0.749 119.716 120.400 0.108 0.000 2.155 127 K HA -0.065 4.255 4.320 0.000 0.000 0.203 127 K C 2.011 178.654 176.600 0.071 0.000 1.052 127 K CA 0.592 56.918 56.287 0.066 0.000 0.948 127 K CB -0.284 32.251 32.500 0.057 0.000 0.728 127 K HN 0.215 nan 8.250 nan 0.000 0.448 128 F N 2.413 122.354 119.950 -0.016 0.000 2.069 128 F HA -0.171 4.356 4.527 0.000 0.000 0.298 128 F C 1.743 177.506 175.800 -0.062 0.000 1.113 128 F CA 1.348 59.321 58.000 -0.046 0.000 1.214 128 F CB -0.449 38.515 39.000 -0.060 0.000 0.978 128 F HN -0.137 nan 8.300 nan 0.000 0.474 129 L N 0.068 121.094 121.223 -0.328 0.000 2.083 129 L HA -0.204 4.136 4.340 0.000 0.000 0.209 129 L C 2.795 179.494 176.870 -0.286 0.000 1.083 129 L CA 1.261 55.863 54.840 -0.397 0.000 0.752 129 L CB -1.180 40.842 42.059 -0.061 0.000 0.899 129 L HN 0.333 nan 8.230 nan 0.000 0.433 130 A N -1.302 121.424 122.820 -0.156 0.000 1.930 130 A HA -0.174 4.147 4.320 0.000 0.000 0.217 130 A C 2.509 179.987 177.584 -0.175 0.000 1.175 130 A CA 1.854 53.819 52.037 -0.119 0.000 0.627 130 A CB -0.469 18.499 19.000 -0.054 0.000 0.815 130 A HN 0.321 nan 8.150 nan 0.000 0.443 131 S N -0.556 115.023 115.700 -0.202 0.000 2.355 131 S HA -0.120 4.350 4.470 0.000 0.000 0.222 131 S C 1.945 176.382 174.600 -0.273 0.000 1.031 131 S CA 1.420 59.502 58.200 -0.197 0.000 0.993 131 S CB -0.385 62.721 63.200 -0.156 0.000 0.859 131 S HN 0.346 nan 8.310 nan 0.000 0.453 132 V N 1.511 121.181 119.914 -0.407 0.000 2.332 132 V HA -0.180 3.940 4.120 0.000 0.000 0.248 132 V C 2.406 178.272 176.094 -0.379 0.000 1.055 132 V CA 2.062 64.113 62.300 -0.416 0.000 1.038 132 V CB -1.009 30.467 31.823 -0.578 0.000 0.651 132 V HN 0.427 nan 8.190 nan 0.000 0.450 133 S N -0.415 115.065 115.700 -0.367 0.000 2.370 133 S HA -0.236 4.234 4.470 0.000 0.000 0.226 133 S C 2.076 176.344 174.600 -0.554 0.000 1.033 133 S CA 1.994 59.888 58.200 -0.510 0.000 1.011 133 S CB -0.531 62.503 63.200 -0.277 0.000 0.852 133 S HN 0.683 nan 8.310 nan 0.000 0.457 134 T N 2.362 116.712 114.554 -0.341 0.000 2.607 134 T HA -0.118 4.232 4.350 0.000 0.000 0.267 134 T C 1.962 176.497 174.700 -0.275 0.000 1.049 134 T CA 1.589 63.532 62.100 -0.261 0.000 1.162 134 T CB -0.600 68.163 68.868 -0.176 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.424 135 V N 1.803 121.560 119.914 -0.262 0.000 2.252 135 V HA -0.153 3.967 4.120 0.000 0.000 0.249 135 V C 2.540 178.453 176.094 -0.303 0.000 1.056 135 V CA 1.472 63.633 62.300 -0.232 0.000 1.022 135 V CB -0.726 30.972 31.823 -0.209 0.000 0.641 135 V HN 0.473 nan 8.190 nan 0.000 0.445 136 L N 0.749 121.721 121.223 -0.419 0.000 2.351 136 L HA -0.147 4.193 4.340 0.000 0.000 0.220 136 L C 1.993 178.528 176.870 -0.558 0.000 1.127 136 L CA 2.287 56.805 54.840 -0.536 0.000 0.786 136 L CB -0.996 40.573 42.059 -0.817 0.000 0.914 136 L HN 0.722 nan 8.230 nan 0.000 0.443 137 T N -6.699 107.556 114.554 -0.498 0.000 3.170 137 T HA 0.070 4.421 4.350 0.000 0.000 0.288 137 T C 1.462 175.995 174.700 -0.278 0.000 0.992 137 T CA 0.357 62.222 62.100 -0.393 0.000 0.909 137 T CB 0.220 68.963 68.868 -0.208 0.000 1.133 137 T HN 0.224 nan 8.240 nan 0.000 0.530 138 S N 2.106 117.650 115.700 -0.260 0.000 2.447 138 S HA -0.050 4.420 4.470 0.000 0.000 0.233 138 S C 1.770 176.275 174.600 -0.159 0.000 1.006 138 S CA 0.150 58.252 58.200 -0.164 0.000 0.957 138 S CB -0.383 62.729 63.200 -0.146 0.000 0.773 138 S HN 0.317 nan 8.310 nan 0.000 0.507 139 K N 0.852 121.077 120.400 -0.291 0.000 2.442 139 K HA 0.033 4.354 4.320 0.000 0.000 0.198 139 K C 0.393 176.895 176.600 -0.164 0.000 1.042 139 K CA 0.657 56.772 56.287 -0.287 0.000 0.958 139 K CB -0.642 31.497 32.500 -0.600 0.000 0.766 139 K HN 0.551 nan 8.250 nan 0.000 0.474 140 Y N 0.727 120.980 120.300 -0.077 0.000 2.465 140 Y HA 0.123 4.673 4.550 0.000 0.000 0.311 140 Y C 0.779 176.667 175.900 -0.020 0.000 1.204 140 Y CA -0.228 57.853 58.100 -0.033 0.000 1.272 140 Y CB -0.118 38.325 38.460 -0.028 0.000 1.083 140 Y HN -0.100 nan 8.280 nan 0.000 0.508 141 R N 0.000 120.553 120.500 0.089 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.130 56.100 0.050 0.000 0.921 141 R CB 0.000 30.311 30.300 0.019 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535