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 1bz0_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.847 125.086 121.223 0.025 0.000 2.313 2 L HA 0.543 4.882 4.340 -0.001 0.000 0.282 2 L C 1.089 177.971 176.870 0.020 0.000 1.092 2 L CA 0.109 54.971 54.840 0.036 0.000 0.831 2 L CB 1.607 43.706 42.059 0.065 0.000 1.159 2 L HN 0.972 nan 8.230 nan 0.000 0.442 3 S N 3.392 119.100 115.700 0.013 0.000 2.634 3 S HA 0.312 4.781 4.470 -0.001 0.000 0.261 3 S C -1.854 172.748 174.600 0.002 0.000 1.271 3 S CA -1.101 57.102 58.200 0.005 0.000 0.985 3 S CB 0.890 64.090 63.200 0.001 0.000 0.968 3 S HN 0.398 nan 8.310 nan 0.000 0.568 4 P HA 0.027 nan 4.420 nan 0.000 0.217 4 P C 1.529 178.823 177.300 -0.009 0.000 1.150 4 P CA 1.746 64.843 63.100 -0.006 0.000 0.832 4 P CB -0.308 31.389 31.700 -0.005 0.000 0.787 5 A N 0.032 122.847 122.820 -0.008 0.000 1.902 5 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 5 A C 2.033 179.611 177.584 -0.011 0.000 1.181 5 A CA 1.945 53.977 52.037 -0.010 0.000 0.623 5 A CB -1.415 17.579 19.000 -0.009 0.000 0.818 5 A HN 0.082 nan 8.150 nan 0.000 0.443 6 D N 0.105 120.502 120.400 -0.006 0.000 2.104 6 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 6 D C 1.913 178.198 176.300 -0.025 0.000 0.994 6 D CA 1.644 55.642 54.000 -0.003 0.000 0.830 6 D CB -0.311 40.501 40.800 0.019 0.000 0.959 6 D HN 0.548 nan 8.370 nan 0.000 0.452 7 K N 0.099 120.482 120.400 -0.027 0.000 2.097 7 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 7 K C 2.179 178.740 176.600 -0.064 0.000 1.049 7 K CA 1.144 57.396 56.287 -0.057 0.000 0.933 7 K CB -0.235 32.242 32.500 -0.038 0.000 0.717 7 K HN 0.040 nan 8.250 nan 0.000 0.442 8 T N 1.458 115.989 114.554 -0.037 0.000 2.777 8 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 8 T C 1.563 176.248 174.700 -0.025 0.000 1.040 8 T CA 1.249 63.332 62.100 -0.028 0.000 1.141 8 T CB -0.218 68.640 68.868 -0.017 0.000 0.868 8 T HN 0.201 nan 8.240 nan 0.000 0.444 9 N N 0.983 119.668 118.700 -0.025 0.000 2.120 9 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 9 N C 1.981 177.483 175.510 -0.014 0.000 1.024 9 N CA 0.737 53.780 53.050 -0.013 0.000 0.852 9 N CB -0.803 37.678 38.487 -0.011 0.000 1.003 9 N HN 0.200 nan 8.380 nan 0.000 0.424 10 V N 1.611 121.483 119.914 -0.071 0.000 2.295 10 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 10 V C 2.154 178.207 176.094 -0.068 0.000 1.049 10 V CA 1.561 63.771 62.300 -0.150 0.000 1.024 10 V CB -0.406 31.152 31.823 -0.442 0.000 0.648 10 V HN 0.304 nan 8.190 nan 0.000 0.447 11 K N 0.219 120.573 120.400 -0.078 0.000 2.063 11 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 11 K C 2.296 178.925 176.600 0.048 0.000 1.048 11 K CA 1.531 57.809 56.287 -0.014 0.000 0.928 11 K CB -0.438 32.040 32.500 -0.036 0.000 0.713 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.466 124.305 122.820 0.032 0.000 1.855 12 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 12 A C 2.394 180.020 177.584 0.070 0.000 1.191 12 A CA 1.825 53.887 52.037 0.041 0.000 0.613 12 A CB -0.813 18.203 19.000 0.028 0.000 0.829 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 A N -1.603 121.274 122.820 0.096 0.000 1.877 13 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 13 A C 2.158 179.832 177.584 0.150 0.000 1.186 13 A CA 1.357 53.475 52.037 0.135 0.000 0.620 13 A CB -0.928 18.180 19.000 0.180 0.000 0.822 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.720 122.018 121.300 -0.003 0.000 2.363 14 W HA -0.137 4.522 4.660 -0.001 0.000 0.296 14 W C 2.135 178.657 176.519 0.005 0.000 1.212 14 W CA 1.484 58.830 57.345 0.002 0.000 1.260 14 W CB -0.411 29.013 29.460 -0.060 0.000 1.131 14 W HN 0.407 nan 8.180 nan 0.000 0.530 15 G N 0.704 109.556 108.800 0.087 0.000 2.440 15 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 15 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 15 G C 1.641 176.507 174.900 -0.057 0.000 1.154 15 G CA 0.920 46.028 45.100 0.013 0.000 0.767 15 G HN 0.030 nan 8.290 nan 0.000 0.552 16 K N 0.381 120.759 120.400 -0.038 0.000 2.097 16 K HA 0.004 4.323 4.320 -0.001 0.000 0.206 16 K C 2.669 179.229 176.600 -0.067 0.000 1.049 16 K CA 0.694 56.966 56.287 -0.025 0.000 0.933 16 K CB -0.571 31.942 32.500 0.022 0.000 0.717 16 K HN 0.252 nan 8.250 nan 0.000 0.442 17 V N 0.168 119.963 119.914 -0.198 0.000 2.255 17 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 17 V C 1.911 177.803 176.094 -0.337 0.000 1.051 17 V CA 1.938 64.038 62.300 -0.334 0.000 1.018 17 V CB -1.091 30.248 31.823 -0.806 0.000 0.641 17 V HN 0.685 nan 8.190 nan 0.000 0.445 18 G N -0.019 108.559 108.800 -0.370 0.000 2.634 18 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.318 18 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.318 18 G C 1.135 175.835 174.900 -0.333 0.000 1.207 18 G CA 0.826 45.765 45.100 -0.270 0.000 0.987 18 G HN 1.252 nan 8.290 nan 0.000 0.547 19 A N -0.987 121.608 122.820 -0.375 0.000 2.168 19 A HA 0.205 4.525 4.320 -0.001 0.000 0.215 19 A C 1.706 178.918 177.584 -0.619 0.000 1.152 19 A CA 1.843 53.614 52.037 -0.443 0.000 0.716 19 A CB -0.411 18.337 19.000 -0.420 0.000 0.794 19 A HN 0.714 nan 8.150 nan 0.000 0.465 20 H N -0.806 117.972 119.070 -0.487 0.000 2.539 20 H HA 0.301 4.857 4.556 -0.001 0.000 0.269 20 H C 2.197 177.017 175.328 -0.847 0.000 0.980 20 H CA 0.548 56.153 56.048 -0.740 0.000 1.152 20 H CB -0.115 28.853 29.762 -1.322 0.000 1.407 20 H HN 0.546 nan 8.280 nan 0.000 0.564 21 A N 0.997 123.505 122.820 -0.520 0.000 1.892 21 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 21 A C 2.771 180.273 177.584 -0.137 0.000 1.188 21 A CA 1.856 53.684 52.037 -0.348 0.000 0.631 21 A CB -1.142 17.736 19.000 -0.203 0.000 0.822 21 A HN 0.459 nan 8.150 nan 0.000 0.447 22 G N -0.892 107.844 108.800 -0.106 0.000 2.422 22 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 22 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 22 G C 1.499 176.388 174.900 -0.019 0.000 1.146 22 G CA 1.082 46.163 45.100 -0.032 0.000 0.769 22 G HN 0.687 nan 8.290 nan 0.000 0.547 23 E N -0.559 119.605 120.200 -0.060 0.000 2.072 23 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 23 E C 2.045 178.723 176.600 0.130 0.000 0.985 23 E CA 0.641 57.050 56.400 0.015 0.000 0.801 23 E CB -0.179 29.526 29.700 0.008 0.000 0.750 23 E HN 0.455 nan 8.360 nan 0.000 0.452 24 Y N 0.361 120.592 120.300 -0.115 0.000 2.242 24 Y HA -0.015 4.535 4.550 -0.001 0.000 0.291 24 Y C 2.543 178.419 175.900 -0.040 0.000 1.137 24 Y CA 1.010 59.025 58.100 -0.141 0.000 1.181 24 Y CB -1.293 37.042 38.460 -0.207 0.000 0.989 24 Y HN 0.164 nan 8.280 nan 0.000 0.527 25 G N -0.247 108.645 108.800 0.154 0.000 2.446 25 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 25 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 25 G C 1.987 176.924 174.900 0.062 0.000 1.168 25 G CA 1.373 46.538 45.100 0.108 0.000 0.771 25 G HN 0.454 nan 8.290 nan 0.000 0.551 26 A N 0.643 123.499 122.820 0.060 0.000 1.902 26 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 26 A C 2.175 179.785 177.584 0.044 0.000 1.181 26 A CA 2.060 54.127 52.037 0.051 0.000 0.623 26 A CB -0.501 18.525 19.000 0.043 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.151 120.087 120.200 0.064 0.000 2.110 27 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 27 E C 2.103 178.710 176.600 0.012 0.000 0.988 27 E CA 0.993 57.429 56.400 0.059 0.000 0.804 27 E CB -0.254 29.496 29.700 0.084 0.000 0.745 27 E HN 0.533 nan 8.360 nan 0.000 0.458 28 A N 1.058 123.879 122.820 0.002 0.000 1.902 28 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 28 A C 2.192 179.708 177.584 -0.113 0.000 1.181 28 A CA 1.113 53.130 52.037 -0.035 0.000 0.623 28 A CB -0.623 18.377 19.000 0.001 0.000 0.818 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 L N -0.879 120.252 121.223 -0.153 0.000 2.017 29 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 29 L C 2.678 179.245 176.870 -0.505 0.000 1.073 29 L CA 1.918 56.504 54.840 -0.423 0.000 0.745 29 L CB -0.543 41.340 42.059 -0.293 0.000 0.894 29 L HN 0.627 nan 8.230 nan 0.000 0.432 30 E N 0.469 120.598 120.200 -0.119 0.000 2.077 30 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 30 E C 2.339 178.949 176.600 0.017 0.000 0.989 30 E CA 1.168 57.606 56.400 0.063 0.000 0.800 30 E CB 0.083 29.870 29.700 0.144 0.000 0.746 30 E HN 0.341 nan 8.360 nan 0.000 0.452 31 R N -0.031 120.449 120.500 -0.034 0.000 2.081 31 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 31 R C 2.574 178.856 176.300 -0.031 0.000 1.131 31 R CA 1.780 57.860 56.100 -0.033 0.000 0.960 31 R CB -0.367 29.907 30.300 -0.044 0.000 0.856 31 R HN 0.356 nan 8.270 nan 0.000 0.436 32 M N 0.041 119.597 119.600 -0.073 0.000 2.086 32 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 32 M C 1.390 177.737 176.300 0.077 0.000 1.067 32 M CA 1.759 57.077 55.300 0.030 0.000 1.116 32 M CB -0.027 32.490 32.600 -0.138 0.000 1.348 32 M HN 0.019 nan 8.290 nan 0.000 0.407 33 F N 0.685 120.679 119.950 0.072 0.000 2.216 33 F HA -0.170 4.357 4.527 0.001 0.000 0.300 33 F C 2.088 177.906 175.800 0.029 0.000 1.085 33 F CA 1.173 59.203 58.000 0.051 0.000 1.326 33 F CB -1.033 37.972 39.000 0.007 0.000 1.027 33 F HN 0.176 nan 8.300 nan 0.000 0.497 34 L N -1.740 119.586 121.223 0.170 0.000 2.127 34 L HA -0.109 4.230 4.340 -0.001 0.000 0.203 34 L C 2.397 179.230 176.870 -0.062 0.000 1.080 34 L CA 1.014 55.886 54.840 0.053 0.000 0.768 34 L CB -0.713 41.358 42.059 0.021 0.000 0.924 34 L HN -0.012 nan 8.230 nan 0.000 0.444 35 S N -0.713 114.873 115.700 -0.190 0.000 2.414 35 S HA 0.046 4.516 4.470 -0.001 0.000 0.227 35 S C 0.297 174.441 174.600 -0.760 0.000 1.022 35 S CA 0.784 58.643 58.200 -0.568 0.000 0.958 35 S CB 0.074 62.742 63.200 -0.887 0.000 0.797 35 S HN 0.177 nan 8.310 nan 0.000 0.493 36 F N 1.077 121.084 119.950 0.095 0.000 2.550 36 F HA 0.396 4.922 4.527 -0.001 0.000 0.348 36 F C -2.196 173.689 175.800 0.142 0.000 1.219 36 F CA -2.547 55.515 58.000 0.103 0.000 1.203 36 F CB 1.043 40.099 39.000 0.094 0.000 1.436 36 F HN -0.041 nan 8.300 nan 0.000 0.541 37 P HA -0.157 nan 4.420 nan 0.000 0.221 37 P C 1.710 179.131 177.300 0.201 0.000 1.145 37 P CA 1.509 64.723 63.100 0.191 0.000 0.795 37 P CB -0.224 31.542 31.700 0.109 0.000 0.775 38 T N -3.121 111.559 114.554 0.210 0.000 2.929 38 T HA -0.140 4.210 4.350 -0.001 0.000 0.271 38 T C 1.665 176.509 174.700 0.239 0.000 1.085 38 T CA 1.875 64.081 62.100 0.176 0.000 1.125 38 T CB -1.754 67.207 68.868 0.155 0.000 0.874 38 T HN 0.263 nan 8.240 nan 0.000 0.494 39 T N -0.214 114.549 114.554 0.349 0.000 3.035 39 T HA 0.073 4.423 4.350 -0.001 0.000 0.268 39 T C 1.773 176.833 174.700 0.600 0.000 1.109 39 T CA 0.553 62.950 62.100 0.497 0.000 1.119 39 T CB -0.453 68.678 68.868 0.438 0.000 0.900 39 T HN 0.447 nan 8.240 nan 0.000 0.503 40 K N 1.324 121.966 120.400 0.403 0.000 2.362 40 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 40 K C 2.590 179.274 176.600 0.141 0.000 1.046 40 K CA 1.530 57.941 56.287 0.207 0.000 0.952 40 K CB -0.437 32.073 32.500 0.016 0.000 0.753 40 K HN 0.691 nan 8.250 nan 0.000 0.466 41 T N -1.743 112.841 114.554 0.048 0.000 2.929 41 T HA -0.164 4.186 4.350 -0.001 0.000 0.271 41 T C 1.462 175.973 174.700 -0.316 0.000 1.085 41 T CA 0.948 62.942 62.100 -0.176 0.000 1.125 41 T CB -0.303 68.377 68.868 -0.314 0.000 0.874 41 T HN 0.196 nan 8.240 nan 0.000 0.494 42 Y N -0.123 120.186 120.300 0.015 0.000 2.466 42 Y HA 0.427 4.977 4.550 0.000 0.000 0.272 42 Y C 0.512 176.094 175.900 -0.530 0.000 1.169 42 Y CA -0.855 57.097 58.100 -0.246 0.000 1.285 42 Y CB 0.065 38.316 38.460 -0.349 0.000 1.078 42 Y HN 0.248 nan 8.280 nan 0.000 0.523 43 F N 0.431 120.376 119.950 -0.007 0.000 2.879 43 F HA 0.334 4.860 4.527 -0.001 0.000 0.354 43 F C -1.696 174.031 175.800 -0.120 0.000 1.291 43 F CA -2.010 55.847 58.000 -0.238 0.000 1.238 43 F CB 0.505 39.193 39.000 -0.519 0.000 1.005 43 F HN -0.101 nan 8.300 nan 0.000 0.508 44 P HA -0.169 nan 4.420 nan 0.000 0.226 44 P C 1.044 178.452 177.300 0.180 0.000 1.153 44 P CA 1.456 64.624 63.100 0.115 0.000 0.777 44 P CB -0.118 31.619 31.700 0.061 0.000 0.794 45 H N -2.903 116.222 119.070 0.093 0.000 2.539 45 H HA 0.224 4.780 4.556 -0.001 0.000 0.267 45 H C -0.053 175.476 175.328 0.334 0.000 0.982 45 H CA -0.603 55.545 56.048 0.167 0.000 1.146 45 H CB -0.755 29.097 29.762 0.150 0.000 1.382 45 H HN 0.010 nan 8.280 nan 0.000 0.577 46 F N 1.867 121.667 119.950 -0.250 0.000 2.458 46 F HA 0.249 4.774 4.527 -0.002 0.000 0.330 46 F C 0.216 175.942 175.800 -0.122 0.000 1.082 46 F CA -1.950 55.922 58.000 -0.214 0.000 0.995 46 F CB 1.585 40.448 39.000 -0.228 0.000 1.170 46 F HN -0.035 nan 8.300 nan 0.000 0.478 47 D N 2.886 123.286 120.400 -0.000 0.000 2.336 47 D HA 0.183 4.823 4.640 -0.001 0.000 0.249 47 D C 0.331 176.621 176.300 -0.017 0.000 1.213 47 D CA 0.235 54.221 54.000 -0.024 0.000 0.870 47 D CB 0.464 41.231 40.800 -0.055 0.000 1.076 47 D HN 0.490 nan 8.370 nan 0.000 0.483 48 L N 2.681 123.886 121.223 -0.030 0.000 2.653 48 L HA 0.088 4.427 4.340 -0.001 0.000 0.231 48 L C 0.914 177.778 176.870 -0.010 0.000 1.153 48 L CA -0.275 54.521 54.840 -0.074 0.000 0.933 48 L CB -0.420 41.473 42.059 -0.277 0.000 1.175 48 L HN 0.345 nan 8.230 nan 0.000 0.473 49 S N -1.478 114.225 115.700 0.005 0.000 2.568 49 S HA -0.051 4.419 4.470 -0.001 0.000 0.282 49 S C 0.115 174.755 174.600 0.067 0.000 1.338 49 S CA -0.449 57.776 58.200 0.041 0.000 1.045 49 S CB 0.328 63.545 63.200 0.027 0.000 0.873 49 S HN 0.361 nan 8.310 nan 0.000 0.516 50 H N 1.735 120.822 119.070 0.028 0.000 3.125 50 H HA 0.352 4.908 4.556 -0.001 0.000 0.310 50 H C 1.610 176.955 175.328 0.028 0.000 0.980 50 H CA 1.529 57.599 56.048 0.038 0.000 1.422 50 H CB -0.404 29.376 29.762 0.029 0.000 1.432 50 H HN 1.251 nan 8.280 nan 0.000 0.577 51 G N 3.405 111.878 108.800 -0.546 0.000 2.148 51 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 51 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 51 G C 0.432 175.237 174.900 -0.157 0.000 0.981 51 G CA 0.549 45.417 45.100 -0.386 0.000 0.670 51 G HN 1.146 nan 8.290 nan 0.000 0.528 52 S N -0.200 115.438 115.700 -0.103 0.000 2.558 52 S HA 0.549 5.019 4.470 -0.001 0.000 0.288 52 S C 1.835 176.382 174.600 -0.087 0.000 1.318 52 S CA 0.613 58.765 58.200 -0.079 0.000 1.056 52 S CB 1.535 64.692 63.200 -0.071 0.000 0.853 52 S HN 1.790 nan 8.310 nan 0.000 0.505 53 A N 2.878 125.643 122.820 -0.091 0.000 1.972 53 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 53 A C 2.312 179.824 177.584 -0.120 0.000 1.169 53 A CA 1.643 53.629 52.037 -0.085 0.000 0.635 53 A CB -0.873 18.082 19.000 -0.076 0.000 0.810 53 A HN 0.955 nan 8.150 nan 0.000 0.446 54 Q N -0.673 118.994 119.800 -0.222 0.000 2.050 54 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 54 Q C 2.124 177.975 176.000 -0.248 0.000 0.980 54 Q CA 1.806 57.337 55.803 -0.454 0.000 0.840 54 Q CB -0.257 27.933 28.738 -0.913 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.424 55 V N 0.945 120.818 119.914 -0.068 0.000 2.358 55 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 55 V C 1.945 178.111 176.094 0.120 0.000 1.047 55 V CA 1.736 64.129 62.300 0.156 0.000 1.035 55 V CB -0.399 31.520 31.823 0.159 0.000 0.658 55 V HN 0.290 nan 8.190 nan 0.000 0.452 56 K N 0.464 120.883 120.400 0.031 0.000 2.032 56 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 56 K C 2.282 178.910 176.600 0.046 0.000 1.048 56 K CA 1.603 57.903 56.287 0.022 0.000 0.927 56 K CB -0.739 31.752 32.500 -0.014 0.000 0.712 56 K HN 0.538 nan 8.250 nan 0.000 0.441 57 G N 0.438 109.264 108.800 0.044 0.000 2.418 57 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 57 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 57 G C 1.333 176.323 174.900 0.151 0.000 1.158 57 G CA 1.252 46.395 45.100 0.071 0.000 0.771 57 G HN 0.331 nan 8.290 nan 0.000 0.545 58 H N 0.811 119.969 119.070 0.146 0.000 2.353 58 H HA 0.011 4.567 4.556 0.000 0.000 0.300 58 H C 2.720 178.157 175.328 0.181 0.000 1.090 58 H CA 1.791 57.990 56.048 0.251 0.000 1.327 58 H CB -0.620 29.431 29.762 0.482 0.000 1.383 58 H HN 0.232 nan 8.280 nan 0.000 0.508 59 G N 0.321 109.163 108.800 0.069 0.000 2.469 59 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.219 59 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.219 59 G C 1.777 176.682 174.900 0.007 0.000 1.150 59 G CA 1.239 46.349 45.100 0.016 0.000 0.763 59 G HN 0.356 nan 8.290 nan 0.000 0.561 60 K N 0.985 121.398 120.400 0.022 0.000 2.057 60 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 60 K C 2.393 179.012 176.600 0.033 0.000 1.049 60 K CA 1.441 57.745 56.287 0.028 0.000 0.931 60 K CB -0.367 32.150 32.500 0.028 0.000 0.714 60 K HN 0.313 nan 8.250 nan 0.000 0.440 61 K N -0.260 120.149 120.400 0.015 0.000 2.057 61 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 61 K C 1.996 178.596 176.600 -0.000 0.000 1.050 61 K CA 1.369 57.670 56.287 0.025 0.000 0.935 61 K CB -0.161 32.375 32.500 0.059 0.000 0.715 61 K HN -0.058 nan 8.250 nan 0.000 0.439 62 V N 1.522 121.383 119.914 -0.088 0.000 2.295 62 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 62 V C 2.385 178.522 176.094 0.072 0.000 1.049 62 V CA 2.062 64.342 62.300 -0.034 0.000 1.024 62 V CB -0.722 31.045 31.823 -0.092 0.000 0.648 62 V HN 0.360 nan 8.190 nan 0.000 0.447 63 A N 0.027 122.918 122.820 0.119 0.000 1.883 63 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 63 A C 1.984 179.723 177.584 0.258 0.000 1.186 63 A CA 2.206 54.397 52.037 0.257 0.000 0.624 63 A CB -0.712 18.403 19.000 0.191 0.000 0.822 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 D N -0.004 120.490 120.400 0.156 0.000 2.117 64 D HA -0.055 4.585 4.640 -0.001 0.000 0.197 64 D C 2.239 178.607 176.300 0.113 0.000 0.987 64 D CA 1.574 55.657 54.000 0.137 0.000 0.829 64 D CB -0.491 40.366 40.800 0.094 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 A N 0.506 123.378 122.820 0.085 0.000 1.908 65 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 65 A C 2.061 179.657 177.584 0.020 0.000 1.181 65 A CA 0.976 53.047 52.037 0.056 0.000 0.627 65 A CB -0.581 18.450 19.000 0.051 0.000 0.818 65 A HN 0.146 nan 8.150 nan 0.000 0.445 66 L N -0.154 121.067 121.223 -0.003 0.000 2.056 66 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 66 L C 2.688 179.390 176.870 -0.281 0.000 1.078 66 L CA 2.365 57.106 54.840 -0.166 0.000 0.749 66 L CB -1.562 40.337 42.059 -0.266 0.000 0.901 66 L HN 0.393 nan 8.230 nan 0.000 0.433 67 T N -0.631 113.891 114.554 -0.053 0.000 2.720 67 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 67 T C 1.747 176.466 174.700 0.031 0.000 1.037 67 T CA 1.547 63.680 62.100 0.055 0.000 1.144 67 T CB -0.301 68.763 68.868 0.327 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 N N 1.609 120.360 118.700 0.085 0.000 2.069 68 N HA -0.081 4.658 4.740 -0.001 0.000 0.191 68 N C 1.903 177.534 175.510 0.202 0.000 1.031 68 N CA 1.773 54.924 53.050 0.168 0.000 0.852 68 N CB -0.551 38.008 38.487 0.119 0.000 1.018 68 N HN 0.380 nan 8.380 nan 0.000 0.423 69 A N -0.143 122.736 122.820 0.098 0.000 1.930 69 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 69 A C 2.468 180.132 177.584 0.133 0.000 1.175 69 A CA 1.474 53.592 52.037 0.136 0.000 0.627 69 A CB -0.749 18.312 19.000 0.101 0.000 0.815 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.079 119.818 119.914 -0.028 0.000 2.343 70 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 70 V C 3.047 179.054 176.094 -0.144 0.000 1.051 70 V CA 1.837 64.005 62.300 -0.221 0.000 1.036 70 V CB -1.233 30.308 31.823 -0.469 0.000 0.654 70 V HN 0.600 nan 8.190 nan 0.000 0.451 71 A N -0.994 121.747 122.820 -0.132 0.000 1.940 71 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 71 A C 1.622 178.875 177.584 -0.552 0.000 1.176 71 A CA 1.559 53.413 52.037 -0.306 0.000 0.631 71 A CB -0.485 18.329 19.000 -0.310 0.000 0.814 71 A HN 0.725 nan 8.150 nan 0.000 0.446 72 H N -1.415 117.658 119.070 0.004 0.000 2.528 72 H HA 0.256 4.812 4.556 -0.001 0.000 0.256 72 H C 1.027 176.368 175.328 0.021 0.000 1.204 72 H CA -0.035 56.020 56.048 0.011 0.000 0.955 72 H CB 0.278 30.047 29.762 0.012 0.000 1.817 72 H HN 0.214 nan 8.280 nan 0.000 0.579 73 V N 0.531 120.474 119.914 0.049 0.000 2.720 73 V HA -0.182 3.937 4.120 -0.001 0.000 0.256 73 V C 1.394 177.526 176.094 0.065 0.000 1.082 73 V CA 1.845 64.189 62.300 0.074 0.000 1.101 73 V CB 0.061 31.890 31.823 0.010 0.000 0.693 73 V HN 0.435 nan 8.190 nan 0.000 0.479 74 D N -0.551 119.878 120.400 0.048 0.000 2.348 74 D HA 0.011 4.650 4.640 -0.001 0.000 0.211 74 D C 0.506 176.835 176.300 0.047 0.000 0.998 74 D CA 0.761 54.785 54.000 0.040 0.000 0.873 74 D CB 0.303 41.118 40.800 0.025 0.000 0.925 74 D HN 0.527 nan 8.370 nan 0.000 0.524 75 D N -0.189 120.253 120.400 0.070 0.000 2.849 75 D HA 0.154 4.794 4.640 -0.001 0.000 0.314 75 D C 1.241 177.575 176.300 0.056 0.000 1.210 75 D CA -0.107 53.927 54.000 0.057 0.000 0.756 75 D CB 0.156 40.991 40.800 0.057 0.000 1.222 75 D HN -0.215 nan 8.370 nan 0.000 0.521 76 M N 0.172 119.799 119.600 0.045 0.000 2.117 76 M HA 0.002 4.482 4.480 -0.001 0.000 0.262 76 M C -0.840 175.454 176.300 -0.010 0.000 1.065 76 M CA 1.544 56.860 55.300 0.025 0.000 1.114 76 M CB -0.994 31.611 32.600 0.007 0.000 1.361 76 M HN 0.181 nan 8.290 nan 0.000 0.408 77 P HA -0.140 nan 4.420 nan 0.000 0.215 77 P C 0.545 177.832 177.300 -0.022 0.000 1.157 77 P CA 1.516 64.600 63.100 -0.026 0.000 0.874 77 P CB -0.169 31.518 31.700 -0.022 0.000 0.790 78 N N -1.018 117.670 118.700 -0.019 0.000 2.171 78 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 78 N C 1.779 177.257 175.510 -0.053 0.000 1.021 78 N CA 1.049 54.081 53.050 -0.029 0.000 0.854 78 N CB -0.624 37.848 38.487 -0.026 0.000 0.994 78 N HN 0.004 nan 8.380 nan 0.000 0.426 79 A N 0.663 123.446 122.820 -0.062 0.000 1.908 79 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 79 A C 1.680 179.230 177.584 -0.057 0.000 1.181 79 A CA 1.141 53.115 52.037 -0.105 0.000 0.627 79 A CB -0.510 18.452 19.000 -0.063 0.000 0.818 79 A HN 0.237 nan 8.150 nan 0.000 0.445 80 L N -0.587 120.617 121.223 -0.032 0.000 2.685 80 L HA 0.104 4.444 4.340 -0.001 0.000 0.233 80 L C 2.165 179.031 176.870 -0.007 0.000 1.173 80 L CA 0.189 55.018 54.840 -0.019 0.000 0.961 80 L CB -0.052 41.984 42.059 -0.038 0.000 1.217 80 L HN 0.393 nan 8.230 nan 0.000 0.478 81 S N 1.172 116.866 115.700 -0.011 0.000 2.380 81 S HA -0.324 4.146 4.470 -0.001 0.000 0.229 81 S C 2.226 176.839 174.600 0.022 0.000 1.050 81 S CA 2.088 60.289 58.200 0.001 0.000 1.100 81 S CB 0.046 63.244 63.200 -0.002 0.000 0.984 81 S HN 0.578 nan 8.310 nan 0.000 0.434 82 A N 0.660 123.496 122.820 0.027 0.000 1.908 82 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 82 A C 2.099 179.727 177.584 0.072 0.000 1.181 82 A CA 1.564 53.628 52.037 0.045 0.000 0.627 82 A CB -0.744 18.279 19.000 0.039 0.000 0.818 82 A HN 0.502 nan 8.150 nan 0.000 0.445 83 L N -0.477 120.799 121.223 0.088 0.000 2.093 83 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 83 L C 2.749 179.751 176.870 0.221 0.000 1.085 83 L CA 2.086 57.031 54.840 0.176 0.000 0.755 83 L CB -0.861 41.282 42.059 0.140 0.000 0.904 83 L HN 0.412 nan 8.230 nan 0.000 0.435 84 S N -0.963 114.791 115.700 0.089 0.000 2.368 84 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 84 S C 1.726 176.335 174.600 0.015 0.000 1.030 84 S CA 1.522 59.749 58.200 0.046 0.000 0.999 84 S CB -0.201 62.994 63.200 -0.008 0.000 0.844 84 S HN 0.481 nan 8.310 nan 0.000 0.459 85 D N 0.844 121.246 120.400 0.004 0.000 2.117 85 D HA -0.069 4.571 4.640 -0.001 0.000 0.198 85 D C 1.962 178.207 176.300 -0.091 0.000 0.982 85 D CA 0.922 54.886 54.000 -0.059 0.000 0.828 85 D CB -0.450 40.406 40.800 0.093 0.000 0.967 85 D HN 0.362 nan 8.370 nan 0.000 0.464 86 L N 0.744 121.973 121.223 0.011 0.000 2.042 86 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 86 L C 2.001 178.795 176.870 -0.127 0.000 1.076 86 L CA 1.969 56.788 54.840 -0.035 0.000 0.749 86 L CB -0.638 41.413 42.059 -0.014 0.000 0.893 86 L HN 0.019 nan 8.230 nan 0.000 0.432 87 H N -0.793 118.259 119.070 -0.030 0.000 2.363 87 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 87 H C 2.169 177.344 175.328 -0.255 0.000 1.074 87 H CA 1.439 57.497 56.048 0.018 0.000 1.354 87 H CB -0.333 29.582 29.762 0.256 0.000 1.397 87 H HN 0.494 nan 8.280 nan 0.000 0.516 88 A N 0.319 122.950 122.820 -0.314 0.000 1.898 88 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 88 A C 1.467 178.666 177.584 -0.642 0.000 1.181 88 A CA 1.699 53.250 52.037 -0.810 0.000 0.620 88 A CB -0.215 18.367 19.000 -0.697 0.000 0.819 88 A HN 0.451 nan 8.150 nan 0.000 0.442 89 H N -0.857 118.105 119.070 -0.180 0.000 2.639 89 H HA 0.156 4.711 4.556 -0.001 0.000 0.267 89 H C 1.388 176.643 175.328 -0.122 0.000 0.958 89 H CA 1.188 57.154 56.048 -0.136 0.000 1.221 89 H CB 0.277 29.991 29.762 -0.079 0.000 1.446 89 H HN 0.496 nan 8.280 nan 0.000 0.512 90 K N 0.468 120.845 120.400 -0.037 0.000 2.313 90 K HA 0.199 4.518 4.320 -0.001 0.000 0.215 90 K C 2.209 178.747 176.600 -0.104 0.000 1.109 90 K CA -0.006 56.245 56.287 -0.060 0.000 0.895 90 K CB -0.111 32.352 32.500 -0.060 0.000 1.234 90 K HN 0.069 nan 8.250 nan 0.000 0.463 91 L N 1.111 122.241 121.223 -0.155 0.000 2.027 91 L HA 0.029 4.368 4.340 -0.001 0.000 0.206 91 L C 0.541 177.367 176.870 -0.074 0.000 1.074 91 L CA 0.718 55.465 54.840 -0.154 0.000 0.745 91 L CB -0.549 41.344 42.059 -0.276 0.000 0.898 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 R N -0.378 120.057 120.500 -0.108 0.000 3.333 92 R HA -0.136 4.204 4.340 -0.001 0.000 0.256 92 R C -0.648 175.723 176.300 0.118 0.000 1.010 92 R CA -0.184 55.859 56.100 -0.094 0.000 0.680 92 R CB -2.103 28.153 30.300 -0.074 0.000 1.102 92 R HN 0.108 nan 8.270 nan 0.000 0.440 93 V N 1.224 121.227 119.914 0.149 0.000 2.572 93 V HA -0.004 4.115 4.120 -0.001 0.000 0.291 93 V C 1.229 177.475 176.094 0.254 0.000 1.039 93 V CA -0.113 62.135 62.300 -0.087 0.000 1.055 93 V CB 1.204 32.839 31.823 -0.314 0.000 0.969 93 V HN 0.219 nan 8.190 nan 0.000 0.482 94 D N 6.447 126.973 120.400 0.209 0.000 2.488 94 D HA 0.021 4.660 4.640 -0.001 0.000 0.238 94 D C -1.573 174.850 176.300 0.206 0.000 1.138 94 D CA -1.099 53.053 54.000 0.253 0.000 0.873 94 D CB 1.835 42.778 40.800 0.237 0.000 1.183 94 D HN 0.269 nan 8.370 nan 0.000 0.458 95 P HA -0.151 nan 4.420 nan 0.000 0.218 95 P C 1.547 178.945 177.300 0.164 0.000 1.146 95 P CA 0.477 63.631 63.100 0.091 0.000 0.813 95 P CB 0.285 31.893 31.700 -0.153 0.000 0.778 96 V N -0.278 119.690 119.914 0.089 0.000 2.469 96 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 96 V C 1.761 177.865 176.094 0.016 0.000 1.064 96 V CA 2.177 64.503 62.300 0.043 0.000 1.066 96 V CB -1.504 30.339 31.823 0.033 0.000 0.667 96 V HN 0.195 nan 8.190 nan 0.000 0.461 97 N N -0.260 118.440 118.700 -0.001 0.000 2.289 97 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 97 N C 1.547 176.927 175.510 -0.217 0.000 1.016 97 N CA 1.143 54.114 53.050 -0.131 0.000 0.872 97 N CB -0.310 38.048 38.487 -0.214 0.000 0.973 97 N HN 0.460 nan 8.380 nan 0.000 0.433 98 F N 1.398 121.283 119.950 -0.108 0.000 2.171 98 F HA -0.133 4.393 4.527 -0.001 0.000 0.300 98 F C 2.240 177.980 175.800 -0.101 0.000 1.090 98 F CA 0.927 58.859 58.000 -0.114 0.000 1.293 98 F CB -0.272 38.635 39.000 -0.155 0.000 1.013 98 F HN 0.054 nan 8.300 nan 0.000 0.486 99 K N 1.134 121.564 120.400 0.051 0.000 2.147 99 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 99 K C 1.531 178.086 176.600 -0.074 0.000 1.049 99 K CA 1.742 58.020 56.287 -0.014 0.000 0.936 99 K CB -1.187 31.291 32.500 -0.038 0.000 0.722 99 K HN 0.329 nan 8.250 nan 0.000 0.446 100 L N 0.140 121.257 121.223 -0.178 0.000 2.072 100 L HA 0.021 4.360 4.340 -0.001 0.000 0.205 100 L C 2.599 179.421 176.870 -0.081 0.000 1.079 100 L CA 0.864 55.507 54.840 -0.329 0.000 0.752 100 L CB -0.546 41.200 42.059 -0.522 0.000 0.906 100 L HN 0.181 nan 8.230 nan 0.000 0.436 101 L N -0.476 120.706 121.223 -0.070 0.000 2.046 101 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 101 L C 2.706 179.589 176.870 0.021 0.000 1.077 101 L CA 1.377 56.197 54.840 -0.033 0.000 0.747 101 L CB -0.101 41.906 42.059 -0.086 0.000 0.896 101 L HN 0.272 nan 8.230 nan 0.000 0.432 102 S N -1.103 114.620 115.700 0.038 0.000 2.370 102 S HA -0.293 4.176 4.470 -0.001 0.000 0.226 102 S C 1.775 176.442 174.600 0.112 0.000 1.033 102 S CA 1.663 59.907 58.200 0.073 0.000 1.011 102 S CB -0.495 62.746 63.200 0.068 0.000 0.852 102 S HN 0.631 nan 8.310 nan 0.000 0.457 103 H N 0.627 119.721 119.070 0.041 0.000 2.321 103 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 103 H C 2.111 177.495 175.328 0.093 0.000 1.087 103 H CA 1.838 57.934 56.048 0.080 0.000 1.319 103 H CB -0.766 29.042 29.762 0.076 0.000 1.379 103 H HN 0.386 nan 8.280 nan 0.000 0.501 104 C N 0.014 119.307 119.300 -0.012 0.000 2.435 104 C HA -0.036 4.423 4.460 -0.001 0.000 0.279 104 C C 2.757 177.698 174.990 -0.081 0.000 1.321 104 C CA 0.385 59.354 59.018 -0.080 0.000 1.752 104 C CB -1.079 26.681 27.740 0.034 0.000 1.959 104 C HN 0.522 nan 8.230 nan 0.000 0.500 105 L N 0.108 121.323 121.223 -0.012 0.000 2.056 105 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 105 L C 2.313 179.191 176.870 0.014 0.000 1.078 105 L CA 1.537 56.401 54.840 0.041 0.000 0.749 105 L CB -1.339 40.789 42.059 0.114 0.000 0.901 105 L HN 0.185 nan 8.230 nan 0.000 0.433 106 L N -1.229 119.996 121.223 0.004 0.000 2.046 106 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 106 L C 2.508 179.232 176.870 -0.243 0.000 1.077 106 L CA 1.404 56.237 54.840 -0.011 0.000 0.747 106 L CB -0.679 41.437 42.059 0.096 0.000 0.896 106 L HN 0.030 nan 8.230 nan 0.000 0.432 107 V N -1.182 118.553 119.914 -0.298 0.000 2.343 107 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 107 V C 2.417 178.319 176.094 -0.320 0.000 1.051 107 V CA 2.106 64.199 62.300 -0.345 0.000 1.036 107 V CB -0.890 30.728 31.823 -0.341 0.000 0.654 107 V HN 0.499 nan 8.190 nan 0.000 0.451 108 T N 0.354 114.772 114.554 -0.226 0.000 2.708 108 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 108 T C 1.890 176.441 174.700 -0.247 0.000 1.037 108 T CA 1.368 63.358 62.100 -0.183 0.000 1.146 108 T CB -0.317 68.487 68.868 -0.107 0.000 0.865 108 T HN 0.144 nan 8.240 nan 0.000 0.435 109 L N 1.330 122.407 121.223 -0.243 0.000 2.012 109 L HA 0.003 4.343 4.340 -0.001 0.000 0.210 109 L C 2.850 179.443 176.870 -0.463 0.000 1.073 109 L CA 1.684 56.380 54.840 -0.239 0.000 0.748 109 L CB -1.558 40.483 42.059 -0.029 0.000 0.891 109 L HN 0.258 nan 8.230 nan 0.000 0.431 110 A N -0.681 121.609 122.820 -0.882 0.000 1.892 110 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 110 A C 2.439 179.688 177.584 -0.558 0.000 1.188 110 A CA 2.094 53.429 52.037 -1.170 0.000 0.631 110 A CB -0.937 17.319 19.000 -1.240 0.000 0.822 110 A HN 0.419 nan 8.150 nan 0.000 0.447 111 A N -2.173 120.366 122.820 -0.468 0.000 2.067 111 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 111 A C 1.912 179.164 177.584 -0.554 0.000 1.158 111 A CA 1.475 53.239 52.037 -0.455 0.000 0.661 111 A CB -0.599 18.119 19.000 -0.470 0.000 0.801 111 A HN 0.701 nan 8.150 nan 0.000 0.452 112 H N -1.833 117.011 119.070 -0.376 0.000 2.874 112 H HA 0.326 4.881 4.556 -0.001 0.000 0.264 112 H C -0.189 175.029 175.328 -0.184 0.000 1.007 112 H CA 0.175 56.022 56.048 -0.335 0.000 1.207 112 H CB 0.470 29.829 29.762 -0.672 0.000 1.487 112 H HN 0.296 nan 8.280 nan 0.000 0.505 113 L N 3.310 124.497 121.223 -0.060 0.000 2.709 113 L HA 0.199 4.539 4.340 -0.001 0.000 0.236 113 L C -1.586 175.304 176.870 0.034 0.000 1.266 113 L CA -1.374 53.479 54.840 0.023 0.000 0.987 113 L CB 1.294 43.404 42.059 0.086 0.000 1.306 113 L HN -0.054 nan 8.230 nan 0.000 0.467 114 P HA -0.216 nan 4.420 nan 0.000 0.215 114 P C 1.431 178.768 177.300 0.061 0.000 1.157 114 P CA 1.516 64.627 63.100 0.018 0.000 0.868 114 P CB 0.498 32.191 31.700 -0.013 0.000 0.788 115 A N -0.020 122.831 122.820 0.053 0.000 1.929 115 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 115 A C 1.991 179.620 177.584 0.075 0.000 1.176 115 A CA 1.541 53.611 52.037 0.055 0.000 0.628 115 A CB -0.940 18.083 19.000 0.039 0.000 0.816 115 A HN 0.140 nan 8.150 nan 0.000 0.444 116 E N -1.461 118.799 120.200 0.100 0.000 2.385 116 E HA 0.125 4.475 4.350 -0.001 0.000 0.194 116 E C 0.261 176.952 176.600 0.152 0.000 1.013 116 E CA -0.062 56.405 56.400 0.111 0.000 0.866 116 E CB -0.147 29.621 29.700 0.112 0.000 0.832 116 E HN 0.523 nan 8.360 nan 0.000 0.500 117 F N 2.779 122.741 119.950 0.021 0.000 2.705 117 F HA 0.083 4.609 4.527 -0.001 0.000 0.355 117 F C 0.466 176.296 175.800 0.050 0.000 1.172 117 F CA -0.361 57.654 58.000 0.025 0.000 1.332 117 F CB -0.649 38.341 39.000 -0.016 0.000 1.621 117 F HN -0.174 nan 8.300 nan 0.000 0.605 118 T N -0.123 114.387 114.554 -0.073 0.000 2.754 118 T HA 0.246 4.595 4.350 -0.001 0.000 0.286 118 T C -1.494 173.110 174.700 -0.161 0.000 0.997 118 T CA -1.538 60.521 62.100 -0.069 0.000 0.982 118 T CB 1.108 69.956 68.868 -0.033 0.000 1.027 118 T HN 0.047 nan 8.240 nan 0.000 0.529 119 P HA -0.069 nan 4.420 nan 0.000 0.215 119 P C 1.705 178.928 177.300 -0.129 0.000 1.157 119 P CA 1.727 64.766 63.100 -0.101 0.000 0.874 119 P CB -0.378 31.285 31.700 -0.062 0.000 0.790 120 A N -0.829 121.935 122.820 -0.092 0.000 1.902 120 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 120 A C 2.339 179.876 177.584 -0.079 0.000 1.181 120 A CA 1.754 53.746 52.037 -0.075 0.000 0.623 120 A CB -1.647 17.325 19.000 -0.047 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.510 119.343 119.914 -0.101 0.000 2.358 121 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 121 V C 2.399 178.415 176.094 -0.131 0.000 1.047 121 V CA 2.208 64.452 62.300 -0.092 0.000 1.035 121 V CB -1.068 30.714 31.823 -0.068 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.346 119.113 119.070 -0.505 0.000 2.319 122 H HA -0.225 4.330 4.556 -0.001 0.000 0.297 122 H C 2.267 177.494 175.328 -0.169 0.000 1.097 122 H CA 1.603 57.301 56.048 -0.584 0.000 1.285 122 H CB 0.057 29.334 29.762 -0.808 0.000 1.368 122 H HN 0.411 nan 8.280 nan 0.000 0.495 123 A N 0.198 122.976 122.820 -0.071 0.000 1.883 123 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 123 A C 2.620 180.220 177.584 0.027 0.000 1.186 123 A CA 1.957 53.959 52.037 -0.057 0.000 0.624 123 A CB -0.900 18.048 19.000 -0.088 0.000 0.822 123 A HN 0.521 nan 8.150 nan 0.000 0.444 124 S N -0.215 115.500 115.700 0.024 0.000 2.368 124 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 124 S C 1.830 176.507 174.600 0.129 0.000 1.030 124 S CA 1.494 59.727 58.200 0.055 0.000 0.999 124 S CB -0.459 62.754 63.200 0.021 0.000 0.844 124 S HN 0.496 nan 8.310 nan 0.000 0.459 125 L N 1.052 122.369 121.223 0.156 0.000 2.093 125 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 125 L C 2.375 179.416 176.870 0.286 0.000 1.085 125 L CA 1.297 56.297 54.840 0.266 0.000 0.755 125 L CB -0.552 41.687 42.059 0.300 0.000 0.904 125 L HN 0.242 nan 8.230 nan 0.000 0.435 126 D N 0.299 120.842 120.400 0.238 0.000 2.104 126 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 126 D C 2.165 178.545 176.300 0.133 0.000 0.994 126 D CA 1.421 55.540 54.000 0.199 0.000 0.830 126 D CB 0.158 41.076 40.800 0.197 0.000 0.959 126 D HN 0.120 nan 8.370 nan 0.000 0.452 127 K N -0.832 119.640 120.400 0.120 0.000 2.057 127 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 127 K C 2.113 178.779 176.600 0.109 0.000 1.049 127 K CA 0.955 57.293 56.287 0.086 0.000 0.931 127 K CB -0.370 32.174 32.500 0.074 0.000 0.714 127 K HN 0.196 nan 8.250 nan 0.000 0.440 128 F N 2.043 121.998 119.950 0.009 0.000 2.095 128 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 128 F C 1.722 177.509 175.800 -0.022 0.000 1.104 128 F CA 1.361 59.352 58.000 -0.015 0.000 1.232 128 F CB -0.315 38.675 39.000 -0.017 0.000 0.987 128 F HN -0.119 nan 8.300 nan 0.000 0.475 129 L N 0.055 121.207 121.223 -0.119 0.000 2.083 129 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 129 L C 2.801 179.558 176.870 -0.188 0.000 1.083 129 L CA 1.103 55.808 54.840 -0.225 0.000 0.752 129 L CB -1.211 40.846 42.059 -0.003 0.000 0.899 129 L HN 0.292 nan 8.230 nan 0.000 0.433 130 A N -0.708 122.052 122.820 -0.101 0.000 1.930 130 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 130 A C 2.514 180.006 177.584 -0.152 0.000 1.175 130 A CA 1.998 53.978 52.037 -0.094 0.000 0.627 130 A CB -0.499 18.476 19.000 -0.043 0.000 0.815 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 S N -0.444 115.153 115.700 -0.172 0.000 2.355 131 S HA -0.114 4.356 4.470 -0.001 0.000 0.222 131 S C 1.913 176.359 174.600 -0.257 0.000 1.031 131 S CA 1.345 59.438 58.200 -0.178 0.000 0.993 131 S CB -0.471 62.657 63.200 -0.121 0.000 0.859 131 S HN 0.333 nan 8.310 nan 0.000 0.453 132 V N 1.874 121.551 119.914 -0.394 0.000 2.287 132 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 132 V C 2.459 178.366 176.094 -0.313 0.000 1.053 132 V CA 1.992 64.058 62.300 -0.390 0.000 1.027 132 V CB -0.972 30.531 31.823 -0.534 0.000 0.646 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 S N -0.396 115.131 115.700 -0.288 0.000 2.370 133 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 133 S C 2.064 176.376 174.600 -0.479 0.000 1.033 133 S CA 2.056 60.038 58.200 -0.363 0.000 1.011 133 S CB -0.494 62.594 63.200 -0.187 0.000 0.852 133 S HN 0.696 nan 8.310 nan 0.000 0.457 134 T N 1.996 116.355 114.554 -0.325 0.000 2.746 134 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 134 T C 1.938 176.471 174.700 -0.278 0.000 1.039 134 T CA 1.225 63.154 62.100 -0.286 0.000 1.142 134 T CB -0.402 68.354 68.868 -0.187 0.000 0.866 134 T HN 0.189 nan 8.240 nan 0.000 0.444 135 V N 1.525 121.293 119.914 -0.243 0.000 2.343 135 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 135 V C 2.454 178.412 176.094 -0.226 0.000 1.051 135 V CA 1.391 63.576 62.300 -0.191 0.000 1.036 135 V CB -0.636 31.097 31.823 -0.150 0.000 0.654 135 V HN 0.453 nan 8.190 nan 0.000 0.451 136 L N 0.656 121.682 121.223 -0.330 0.000 2.265 136 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 136 L C 2.288 178.933 176.870 -0.376 0.000 1.117 136 L CA 1.899 56.522 54.840 -0.362 0.000 0.782 136 L CB -0.736 41.032 42.059 -0.485 0.000 0.914 136 L HN 0.601 nan 8.230 nan 0.000 0.441 137 T N -5.420 108.798 114.554 -0.559 0.000 3.092 137 T HA 0.034 4.384 4.350 -0.001 0.000 0.258 137 T C 1.721 176.237 174.700 -0.305 0.000 1.031 137 T CA 0.376 62.060 62.100 -0.693 0.000 0.925 137 T CB 0.140 68.351 68.868 -1.094 0.000 1.036 137 T HN 0.298 nan 8.240 nan 0.000 0.544 138 S N 1.817 117.413 115.700 -0.174 0.000 2.447 138 S HA 0.036 4.506 4.470 -0.001 0.000 0.233 138 S C 1.550 176.153 174.600 0.005 0.000 1.006 138 S CA 0.240 58.386 58.200 -0.089 0.000 0.957 138 S CB -0.439 62.709 63.200 -0.087 0.000 0.773 138 S HN 0.575 nan 8.310 nan 0.000 0.507 139 K N -0.450 119.989 120.400 0.065 0.000 2.397 139 K HA 0.251 4.571 4.320 -0.001 0.000 0.202 139 K C 0.398 177.064 176.600 0.109 0.000 1.022 139 K CA -0.258 56.067 56.287 0.063 0.000 1.141 139 K CB -0.017 32.479 32.500 -0.006 0.000 0.857 139 K HN 0.247 nan 8.250 nan 0.000 0.514 140 Y N 2.048 122.301 120.300 -0.078 0.000 2.207 140 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 140 Y C 1.174 177.080 175.900 0.011 0.000 1.156 140 Y CA 1.083 59.158 58.100 -0.043 0.000 1.182 140 Y CB 0.004 38.438 38.460 -0.043 0.000 0.979 140 Y HN 0.151 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535