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 1xzv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDAVNFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 3.774 125.015 121.223 0.032 0.000 2.360 2 L HA 0.634 4.979 4.340 0.007 0.000 0.276 2 L C 1.299 178.184 176.870 0.024 0.000 1.121 2 L CA -0.412 54.453 54.840 0.042 0.000 0.845 2 L CB 1.219 43.323 42.059 0.076 0.000 1.143 2 L HN 1.050 nan 8.230 nan 0.000 0.452 3 S N 3.037 118.748 115.700 0.017 0.000 2.645 3 S HA 0.381 4.856 4.470 0.007 0.000 0.266 3 S C -1.864 172.739 174.600 0.005 0.000 1.258 3 S CA -1.202 57.002 58.200 0.008 0.000 0.990 3 S CB 1.269 64.472 63.200 0.004 0.000 0.967 3 S HN 0.387 nan 8.310 nan 0.000 0.556 4 P HA -0.020 nan 4.420 nan 0.000 0.216 4 P C 1.540 178.836 177.300 -0.006 0.000 1.150 4 P CA 1.869 64.968 63.100 -0.003 0.000 0.837 4 P CB -0.257 31.441 31.700 -0.003 0.000 0.786 5 A N -0.136 122.681 122.820 -0.006 0.000 1.902 5 A HA -0.226 4.099 4.320 0.007 0.000 0.217 5 A C 2.044 179.622 177.584 -0.010 0.000 1.181 5 A CA 2.039 54.071 52.037 -0.008 0.000 0.623 5 A CB -1.433 17.562 19.000 -0.007 0.000 0.818 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N 0.001 120.398 120.400 -0.005 0.000 2.092 6 D HA -0.149 4.496 4.640 0.007 0.000 0.193 6 D C 1.949 178.234 176.300 -0.025 0.000 0.994 6 D CA 1.616 55.615 54.000 -0.002 0.000 0.828 6 D CB -0.341 40.471 40.800 0.020 0.000 0.963 6 D HN 0.514 nan 8.370 nan 0.000 0.450 7 K N 0.120 120.507 120.400 -0.022 0.000 2.063 7 K HA -0.104 4.220 4.320 0.007 0.000 0.208 7 K C 2.207 178.770 176.600 -0.061 0.000 1.048 7 K CA 1.321 57.578 56.287 -0.049 0.000 0.928 7 K CB -0.295 32.190 32.500 -0.026 0.000 0.713 7 K HN 0.082 nan 8.250 nan 0.000 0.442 8 T N 1.500 116.033 114.554 -0.035 0.000 2.674 8 T HA -0.116 4.239 4.350 0.007 0.000 0.265 8 T C 1.601 176.286 174.700 -0.025 0.000 1.039 8 T CA 1.480 63.565 62.100 -0.026 0.000 1.150 8 T CB -0.345 68.514 68.868 -0.015 0.000 0.864 8 T HN 0.201 nan 8.240 nan 0.000 0.427 9 N N 1.029 119.716 118.700 -0.022 0.000 2.036 9 N HA -0.105 4.640 4.740 0.007 0.000 0.195 9 N C 1.982 177.484 175.510 -0.013 0.000 1.037 9 N CA 0.965 54.008 53.050 -0.012 0.000 0.855 9 N CB -1.000 37.481 38.487 -0.009 0.000 1.033 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 V N 1.568 121.441 119.914 -0.069 0.000 2.295 10 V HA -0.211 3.914 4.120 0.007 0.000 0.246 10 V C 2.179 178.221 176.094 -0.086 0.000 1.049 10 V CA 1.570 63.777 62.300 -0.155 0.000 1.024 10 V CB -0.397 31.160 31.823 -0.442 0.000 0.648 10 V HN 0.345 nan 8.190 nan 0.000 0.447 11 K N 0.098 120.450 120.400 -0.080 0.000 2.147 11 K HA -0.105 4.219 4.320 0.007 0.000 0.205 11 K C 2.281 178.910 176.600 0.049 0.000 1.049 11 K CA 1.355 57.636 56.287 -0.010 0.000 0.936 11 K CB -0.367 32.115 32.500 -0.029 0.000 0.722 11 K HN 0.492 nan 8.250 nan 0.000 0.446 12 A N 1.835 124.674 122.820 0.032 0.000 1.832 12 A HA -0.112 4.212 4.320 0.007 0.000 0.214 12 A C 2.453 180.079 177.584 0.070 0.000 1.200 12 A CA 1.848 53.910 52.037 0.042 0.000 0.610 12 A CB -0.946 18.071 19.000 0.028 0.000 0.842 12 A HN 0.299 nan 8.150 nan 0.000 0.444 13 A N -1.638 121.238 122.820 0.095 0.000 1.892 13 A HA -0.259 4.066 4.320 0.007 0.000 0.218 13 A C 2.183 179.860 177.584 0.155 0.000 1.188 13 A CA 1.647 53.767 52.037 0.138 0.000 0.631 13 A CB -1.032 18.079 19.000 0.186 0.000 0.822 13 A HN 0.838 nan 8.150 nan 0.000 0.447 14 W N 0.494 121.796 121.300 0.002 0.000 2.436 14 W HA -0.084 4.581 4.660 0.009 0.000 0.284 14 W C 2.182 178.706 176.519 0.008 0.000 1.225 14 W CA 1.217 58.566 57.345 0.007 0.000 1.271 14 W CB -0.408 29.028 29.460 -0.040 0.000 1.114 14 W HN 0.423 nan 8.180 nan 0.000 0.559 15 G N 1.070 109.931 108.800 0.102 0.000 2.476 15 G HA2 -0.303 3.661 3.960 0.007 0.000 0.218 15 G HA3 -0.303 3.661 3.960 0.007 0.000 0.218 15 G C 1.602 176.477 174.900 -0.043 0.000 1.164 15 G CA 0.887 46.005 45.100 0.029 0.000 0.768 15 G HN 0.036 nan 8.290 nan 0.000 0.560 16 K N 0.256 120.637 120.400 -0.033 0.000 2.148 16 K HA 0.045 4.369 4.320 0.007 0.000 0.204 16 K C 2.644 179.193 176.600 -0.085 0.000 1.050 16 K CA 0.443 56.712 56.287 -0.030 0.000 0.942 16 K CB -0.646 31.863 32.500 0.014 0.000 0.724 16 K HN 0.291 nan 8.250 nan 0.000 0.446 17 V N 0.631 120.404 119.914 -0.236 0.000 2.255 17 V HA -0.241 3.884 4.120 0.007 0.000 0.247 17 V C 1.867 177.742 176.094 -0.365 0.000 1.051 17 V CA 1.942 63.995 62.300 -0.412 0.000 1.018 17 V CB -1.197 30.039 31.823 -0.979 0.000 0.641 17 V HN 0.605 nan 8.190 nan 0.000 0.445 18 G N 0.056 108.642 108.800 -0.357 0.000 2.672 18 G HA2 -0.372 3.592 3.960 0.007 0.000 0.324 18 G HA3 -0.372 3.592 3.960 0.007 0.000 0.324 18 G C 1.137 175.841 174.900 -0.327 0.000 1.286 18 G CA 0.861 45.805 45.100 -0.260 0.000 1.004 18 G HN 1.265 nan 8.290 nan 0.000 0.548 19 A N -0.896 121.699 122.820 -0.374 0.000 2.225 19 A HA 0.074 4.398 4.320 0.007 0.000 0.215 19 A C 1.737 178.962 177.584 -0.598 0.000 1.164 19 A CA 2.099 53.868 52.037 -0.446 0.000 0.710 19 A CB -0.546 18.191 19.000 -0.439 0.000 0.780 19 A HN 0.734 nan 8.150 nan 0.000 0.473 20 H N -1.306 117.495 119.070 -0.450 0.000 2.551 20 H HA 0.298 4.858 4.556 0.007 0.000 0.271 20 H C 2.286 177.067 175.328 -0.911 0.000 0.984 20 H CA 0.604 56.230 56.048 -0.704 0.000 1.164 20 H CB -0.154 28.984 29.762 -1.040 0.000 1.437 20 H HN 0.538 nan 8.280 nan 0.000 0.550 21 A N 1.363 123.829 122.820 -0.591 0.000 1.927 21 A HA -0.187 4.138 4.320 0.007 0.000 0.220 21 A C 2.767 180.252 177.584 -0.166 0.000 1.185 21 A CA 1.839 53.628 52.037 -0.414 0.000 0.639 21 A CB -1.230 17.644 19.000 -0.209 0.000 0.820 21 A HN 0.459 nan 8.150 nan 0.000 0.451 22 G N -0.430 108.292 108.800 -0.131 0.000 2.446 22 G HA2 -0.260 3.705 3.960 0.007 0.000 0.217 22 G HA3 -0.260 3.705 3.960 0.007 0.000 0.217 22 G C 1.404 176.287 174.900 -0.027 0.000 1.168 22 G CA 1.068 46.140 45.100 -0.047 0.000 0.771 22 G HN 0.708 nan 8.290 nan 0.000 0.551 23 E N -0.361 119.795 120.200 -0.074 0.000 2.077 23 E HA -0.140 4.214 4.350 0.007 0.000 0.193 23 E C 2.300 178.986 176.600 0.144 0.000 0.989 23 E CA 1.024 57.434 56.400 0.016 0.000 0.800 23 E CB -0.230 29.480 29.700 0.017 0.000 0.746 23 E HN 0.526 nan 8.360 nan 0.000 0.452 24 Y N 0.736 120.966 120.300 -0.116 0.000 2.263 24 Y HA -0.009 4.546 4.550 0.007 0.000 0.292 24 Y C 2.581 178.460 175.900 -0.035 0.000 1.130 24 Y CA 0.739 58.756 58.100 -0.138 0.000 1.179 24 Y CB -1.371 36.971 38.460 -0.197 0.000 0.998 24 Y HN 0.051 nan 8.280 nan 0.000 0.532 25 G N 0.298 109.192 108.800 0.157 0.000 2.545 25 G HA2 -0.300 3.664 3.960 0.007 0.000 0.217 25 G HA3 -0.300 3.664 3.960 0.007 0.000 0.217 25 G C 2.036 176.973 174.900 0.062 0.000 1.218 25 G CA 1.969 47.133 45.100 0.107 0.000 0.787 25 G HN 0.455 nan 8.290 nan 0.000 0.571 26 A N 0.555 123.411 122.820 0.060 0.000 1.903 26 A HA -0.176 4.148 4.320 0.007 0.000 0.219 26 A C 2.231 179.841 177.584 0.045 0.000 1.191 26 A CA 2.331 54.400 52.037 0.054 0.000 0.638 26 A CB -0.667 18.363 19.000 0.049 0.000 0.823 26 A HN 0.540 nan 8.150 nan 0.000 0.451 27 E N -0.401 119.837 120.200 0.063 0.000 2.110 27 E HA -0.108 4.246 4.350 0.007 0.000 0.193 27 E C 2.138 178.742 176.600 0.008 0.000 0.988 27 E CA 0.942 57.374 56.400 0.054 0.000 0.804 27 E CB -0.245 29.497 29.700 0.070 0.000 0.745 27 E HN 0.559 nan 8.360 nan 0.000 0.458 28 A N 1.024 123.842 122.820 -0.003 0.000 1.933 28 A HA -0.139 4.186 4.320 0.007 0.000 0.218 28 A C 2.179 179.689 177.584 -0.122 0.000 1.175 28 A CA 0.949 52.962 52.037 -0.040 0.000 0.628 28 A CB -0.556 18.443 19.000 -0.002 0.000 0.814 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 L N -0.906 120.214 121.223 -0.171 0.000 2.017 29 L HA -0.205 4.140 4.340 0.007 0.000 0.208 29 L C 2.702 179.253 176.870 -0.532 0.000 1.073 29 L CA 1.865 56.435 54.840 -0.449 0.000 0.745 29 L CB -0.487 41.389 42.059 -0.305 0.000 0.894 29 L HN 0.593 nan 8.230 nan 0.000 0.432 30 E N 0.336 120.441 120.200 -0.158 0.000 2.085 30 E HA -0.260 4.094 4.350 0.007 0.000 0.194 30 E C 2.333 178.927 176.600 -0.010 0.000 0.994 30 E CA 1.277 57.688 56.400 0.018 0.000 0.801 30 E CB 0.100 29.869 29.700 0.114 0.000 0.743 30 E HN 0.380 nan 8.360 nan 0.000 0.453 31 R N -0.122 120.348 120.500 -0.051 0.000 2.075 31 R HA -0.096 4.249 4.340 0.007 0.000 0.232 31 R C 2.547 178.829 176.300 -0.030 0.000 1.126 31 R CA 1.546 57.623 56.100 -0.038 0.000 0.963 31 R CB -0.314 29.960 30.300 -0.042 0.000 0.858 31 R HN 0.328 nan 8.270 nan 0.000 0.435 32 M N 0.102 119.653 119.600 -0.082 0.000 2.086 32 M HA -0.157 4.327 4.480 0.007 0.000 0.261 32 M C 1.401 177.747 176.300 0.078 0.000 1.067 32 M CA 1.757 57.072 55.300 0.025 0.000 1.116 32 M CB -0.016 32.487 32.600 -0.162 0.000 1.348 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.589 120.577 119.950 0.064 0.000 2.171 33 F HA -0.176 4.355 4.527 0.006 0.000 0.300 33 F C 2.107 177.923 175.800 0.027 0.000 1.090 33 F CA 1.204 59.228 58.000 0.040 0.000 1.293 33 F CB -1.089 37.907 39.000 -0.007 0.000 1.013 33 F HN 0.157 nan 8.300 nan 0.000 0.486 34 L N -1.458 119.863 121.223 0.164 0.000 2.095 34 L HA -0.130 4.214 4.340 0.007 0.000 0.204 34 L C 2.400 179.235 176.870 -0.058 0.000 1.080 34 L CA 1.089 55.960 54.840 0.053 0.000 0.759 34 L CB -0.640 41.437 42.059 0.031 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.767 114.824 115.700 -0.181 0.000 2.395 35 S HA 0.038 4.512 4.470 0.007 0.000 0.225 35 S C 0.394 174.551 174.600 -0.739 0.000 1.027 35 S CA 0.812 58.675 58.200 -0.561 0.000 0.965 35 S CB 0.031 62.710 63.200 -0.868 0.000 0.812 35 S HN 0.204 nan 8.310 nan 0.000 0.482 36 F N 1.419 121.425 119.950 0.092 0.000 2.550 36 F HA 0.363 4.894 4.527 0.008 0.000 0.348 36 F C -2.005 173.880 175.800 0.142 0.000 1.219 36 F CA -2.148 55.913 58.000 0.101 0.000 1.203 36 F CB 1.239 40.294 39.000 0.092 0.000 1.436 36 F HN -0.028 nan 8.300 nan 0.000 0.541 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.618 179.033 177.300 0.191 0.000 1.145 37 P CA 1.574 64.784 63.100 0.184 0.000 0.795 37 P CB -0.167 31.596 31.700 0.104 0.000 0.775 38 T N -2.604 112.074 114.554 0.206 0.000 2.881 38 T HA -0.139 4.215 4.350 0.007 0.000 0.270 38 T C 1.786 176.630 174.700 0.242 0.000 1.068 38 T CA 2.015 64.222 62.100 0.178 0.000 1.131 38 T CB -1.802 67.162 68.868 0.159 0.000 0.871 38 T HN 0.263 nan 8.240 nan 0.000 0.479 39 T N 0.115 114.877 114.554 0.347 0.000 2.962 39 T HA 0.032 4.386 4.350 0.007 0.000 0.270 39 T C 1.779 176.824 174.700 0.575 0.000 1.088 39 T CA 0.680 63.075 62.100 0.491 0.000 1.127 39 T CB -0.504 68.627 68.868 0.438 0.000 0.883 39 T HN 0.480 nan 8.240 nan 0.000 0.493 40 K N 1.381 121.997 120.400 0.360 0.000 2.362 40 K HA -0.051 4.274 4.320 0.007 0.000 0.200 40 K C 2.562 179.231 176.600 0.115 0.000 1.046 40 K CA 1.456 57.823 56.287 0.133 0.000 0.952 40 K CB -0.474 31.992 32.500 -0.055 0.000 0.753 40 K HN 0.692 nan 8.250 nan 0.000 0.466 41 T N -1.745 112.845 114.554 0.060 0.000 2.977 41 T HA -0.166 4.188 4.350 0.007 0.000 0.271 41 T C 1.372 175.895 174.700 -0.296 0.000 1.105 41 T CA 0.937 62.944 62.100 -0.156 0.000 1.116 41 T CB -0.285 68.421 68.868 -0.270 0.000 0.878 41 T HN 0.222 nan 8.240 nan 0.000 0.509 42 Y N -0.208 120.101 120.300 0.015 0.000 2.457 42 Y HA 0.453 5.008 4.550 0.008 0.000 0.263 42 Y C 0.320 175.884 175.900 -0.560 0.000 1.164 42 Y CA -1.036 56.907 58.100 -0.262 0.000 1.274 42 Y CB 0.247 38.473 38.460 -0.389 0.000 1.097 42 Y HN 0.240 nan 8.280 nan 0.000 0.523 43 F N 0.087 119.986 119.950 -0.084 0.000 2.688 43 F HA 0.337 4.868 4.527 0.007 0.000 0.376 43 F C -1.770 173.906 175.800 -0.207 0.000 1.428 43 F CA -2.155 55.635 58.000 -0.350 0.000 1.156 43 F CB 0.533 39.112 39.000 -0.702 0.000 1.141 43 F HN -0.124 nan 8.300 nan 0.000 0.521 44 P HA -0.197 nan 4.420 nan 0.000 0.222 44 P C 1.160 178.551 177.300 0.151 0.000 1.147 44 P CA 1.643 64.796 63.100 0.089 0.000 0.790 44 P CB -0.140 31.593 31.700 0.054 0.000 0.780 45 H N -2.589 116.533 119.070 0.087 0.000 2.539 45 H HA 0.248 4.809 4.556 0.007 0.000 0.267 45 H C 0.332 175.854 175.328 0.324 0.000 0.982 45 H CA -0.541 55.603 56.048 0.159 0.000 1.146 45 H CB -1.063 28.788 29.762 0.147 0.000 1.382 45 H HN 0.139 nan 8.280 nan 0.000 0.577 46 F N 1.174 120.945 119.950 -0.299 0.000 2.497 46 F HA 0.220 4.750 4.527 0.006 0.000 0.331 46 F C 0.249 175.966 175.800 -0.137 0.000 1.060 46 F CA -1.416 56.436 58.000 -0.246 0.000 0.989 46 F CB 1.658 40.504 39.000 -0.257 0.000 1.245 46 F HN -0.011 nan 8.300 nan 0.000 0.486 47 D N 2.370 122.789 120.400 0.031 0.000 2.359 47 D HA 0.216 4.860 4.640 0.007 0.000 0.230 47 D C 0.061 176.362 176.300 0.002 0.000 1.118 47 D CA 0.006 54.002 54.000 -0.007 0.000 0.844 47 D CB 0.833 41.611 40.800 -0.037 0.000 1.059 47 D HN 0.420 nan 8.370 nan 0.000 0.493 48 L N 2.595 123.802 121.223 -0.027 0.000 2.628 48 L HA 0.103 4.447 4.340 0.007 0.000 0.229 48 L C 0.940 177.816 176.870 0.010 0.000 1.137 48 L CA -0.253 54.545 54.840 -0.069 0.000 0.909 48 L CB -0.375 41.522 42.059 -0.270 0.000 1.137 48 L HN 0.341 nan 8.230 nan 0.000 0.470 49 S N -1.756 113.956 115.700 0.019 0.000 2.579 49 S HA 0.004 4.478 4.470 0.007 0.000 0.275 49 S C 0.072 174.714 174.600 0.069 0.000 1.345 49 S CA -0.491 57.739 58.200 0.050 0.000 1.031 49 S CB 0.527 63.746 63.200 0.032 0.000 0.892 49 S HN 0.315 nan 8.310 nan 0.000 0.529 50 H N 1.276 120.368 119.070 0.036 0.000 3.070 50 H HA 0.355 4.915 4.556 0.008 0.000 0.313 50 H C 1.595 176.943 175.328 0.032 0.000 0.997 50 H CA 1.518 57.591 56.048 0.041 0.000 1.438 50 H CB -0.433 29.348 29.762 0.031 0.000 1.455 50 H HN 1.252 nan 8.280 nan 0.000 0.575 51 G N 3.650 112.042 108.800 -0.680 0.000 2.160 51 G HA2 -0.316 3.648 3.960 0.007 0.000 0.251 51 G HA3 -0.316 3.648 3.960 0.007 0.000 0.251 51 G C 0.334 175.124 174.900 -0.184 0.000 1.008 51 G CA 0.511 45.330 45.100 -0.469 0.000 0.724 51 G HN 1.086 nan 8.290 nan 0.000 0.514 52 S N -0.472 115.158 115.700 -0.117 0.000 2.549 52 S HA 0.606 5.081 4.470 0.007 0.000 0.283 52 S C 1.751 176.300 174.600 -0.085 0.000 1.320 52 S CA 0.575 58.729 58.200 -0.077 0.000 1.058 52 S CB 1.667 64.836 63.200 -0.052 0.000 0.882 52 S HN 1.746 nan 8.310 nan 0.000 0.498 53 A N 3.197 125.962 122.820 -0.091 0.000 2.070 53 A HA -0.076 4.248 4.320 0.007 0.000 0.220 53 A C 2.284 179.792 177.584 -0.127 0.000 1.159 53 A CA 1.382 53.367 52.037 -0.087 0.000 0.656 53 A CB -0.708 18.248 19.000 -0.073 0.000 0.800 53 A HN 0.952 nan 8.150 nan 0.000 0.453 54 Q N -0.618 119.046 119.800 -0.226 0.000 2.079 54 Q HA -0.103 4.241 4.340 0.007 0.000 0.200 54 Q C 2.134 177.957 176.000 -0.296 0.000 0.974 54 Q CA 1.665 57.174 55.803 -0.489 0.000 0.840 54 Q CB -0.216 27.957 28.738 -0.941 0.000 0.898 54 Q HN 0.522 nan 8.270 nan 0.000 0.430 55 V N 1.125 120.999 119.914 -0.066 0.000 2.307 55 V HA -0.260 3.865 4.120 0.007 0.000 0.245 55 V C 2.092 178.271 176.094 0.142 0.000 1.045 55 V CA 1.665 64.080 62.300 0.191 0.000 1.024 55 V CB -0.473 31.466 31.823 0.194 0.000 0.651 55 V HN 0.283 nan 8.190 nan 0.000 0.449 56 K N 0.347 120.772 120.400 0.041 0.000 2.001 56 K HA -0.186 4.139 4.320 0.007 0.000 0.214 56 K C 2.282 178.915 176.600 0.054 0.000 1.050 56 K CA 1.797 58.101 56.287 0.028 0.000 0.934 56 K CB -0.867 31.626 32.500 -0.011 0.000 0.718 56 K HN 0.549 nan 8.250 nan 0.000 0.443 57 G N 0.193 109.018 108.800 0.042 0.000 2.442 57 G HA2 -0.317 3.648 3.960 0.007 0.000 0.219 57 G HA3 -0.317 3.648 3.960 0.007 0.000 0.219 57 G C 1.324 176.312 174.900 0.147 0.000 1.141 57 G CA 1.475 46.614 45.100 0.065 0.000 0.763 57 G HN 0.393 nan 8.290 nan 0.000 0.554 58 H N 0.690 119.841 119.070 0.134 0.000 2.389 58 H HA 0.051 4.611 4.556 0.006 0.000 0.299 58 H C 2.673 178.112 175.328 0.184 0.000 1.081 58 H CA 1.683 57.882 56.048 0.251 0.000 1.345 58 H CB -0.538 29.527 29.762 0.506 0.000 1.393 58 H HN 0.219 nan 8.280 nan 0.000 0.520 59 G N 0.451 109.300 108.800 0.083 0.000 2.440 59 G HA2 -0.367 3.597 3.960 0.007 0.000 0.218 59 G HA3 -0.367 3.597 3.960 0.007 0.000 0.218 59 G C 1.738 176.642 174.900 0.007 0.000 1.154 59 G CA 0.992 46.103 45.100 0.018 0.000 0.767 59 G HN 0.484 nan 8.290 nan 0.000 0.552 60 K N 0.577 120.993 120.400 0.026 0.000 2.009 60 K HA -0.121 4.203 4.320 0.007 0.000 0.210 60 K C 2.469 179.088 176.600 0.032 0.000 1.049 60 K CA 1.725 58.030 56.287 0.030 0.000 0.929 60 K CB -0.230 32.289 32.500 0.031 0.000 0.714 60 K HN 0.229 nan 8.250 nan 0.000 0.440 61 K N 0.060 120.472 120.400 0.020 0.000 2.044 61 K HA -0.154 4.170 4.320 0.007 0.000 0.210 61 K C 2.007 178.604 176.600 -0.004 0.000 1.049 61 K CA 1.903 58.204 56.287 0.023 0.000 0.927 61 K CB -0.227 32.307 32.500 0.057 0.000 0.713 61 K HN 0.003 nan 8.250 nan 0.000 0.443 62 V N 0.964 120.825 119.914 -0.089 0.000 2.307 62 V HA -0.259 3.866 4.120 0.007 0.000 0.245 62 V C 2.278 178.403 176.094 0.051 0.000 1.045 62 V CA 1.989 64.259 62.300 -0.049 0.000 1.024 62 V CB -0.754 30.997 31.823 -0.120 0.000 0.651 62 V HN 0.408 nan 8.190 nan 0.000 0.449 63 A N 0.300 123.180 122.820 0.099 0.000 1.865 63 A HA -0.293 4.032 4.320 0.007 0.000 0.217 63 A C 1.969 179.691 177.584 0.229 0.000 1.191 63 A CA 2.251 54.434 52.037 0.244 0.000 0.623 63 A CB -0.842 18.285 19.000 0.213 0.000 0.826 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 D N 0.080 120.567 120.400 0.144 0.000 2.133 64 D HA -0.116 4.529 4.640 0.007 0.000 0.195 64 D C 2.137 178.496 176.300 0.098 0.000 0.997 64 D CA 1.689 55.764 54.000 0.126 0.000 0.840 64 D CB -0.467 40.385 40.800 0.086 0.000 0.947 64 D HN 0.467 nan 8.370 nan 0.000 0.452 65 A N 0.344 123.204 122.820 0.067 0.000 1.930 65 A HA -0.077 4.247 4.320 0.007 0.000 0.217 65 A C 2.350 179.933 177.584 -0.001 0.000 1.175 65 A CA 0.719 52.776 52.037 0.035 0.000 0.627 65 A CB -0.641 18.379 19.000 0.033 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.697 120.508 121.223 -0.030 0.000 2.056 66 L HA -0.158 4.186 4.340 0.007 0.000 0.207 66 L C 2.800 179.504 176.870 -0.277 0.000 1.078 66 L CA 1.800 56.530 54.840 -0.184 0.000 0.749 66 L CB -0.937 40.949 42.059 -0.288 0.000 0.901 66 L HN 0.368 nan 8.230 nan 0.000 0.433 67 T N -0.595 113.891 114.554 -0.114 0.000 2.652 67 T HA -0.224 4.130 4.350 0.007 0.000 0.267 67 T C 1.671 176.404 174.700 0.056 0.000 1.039 67 T CA 1.915 64.036 62.100 0.035 0.000 1.153 67 T CB -0.371 68.678 68.868 0.302 0.000 0.863 67 T HN 0.271 nan 8.240 nan 0.000 0.428 68 N N 1.268 120.024 118.700 0.093 0.000 2.149 68 N HA -0.067 4.677 4.740 0.007 0.000 0.188 68 N C 1.809 177.458 175.510 0.233 0.000 1.019 68 N CA 1.433 54.581 53.050 0.164 0.000 0.857 68 N CB -0.396 38.144 38.487 0.089 0.000 0.997 68 N HN 0.390 nan 8.380 nan 0.000 0.426 69 A N -0.440 122.453 122.820 0.122 0.000 1.968 69 A HA -0.006 4.319 4.320 0.007 0.000 0.217 69 A C 2.345 180.064 177.584 0.225 0.000 1.169 69 A CA 1.231 53.366 52.037 0.163 0.000 0.638 69 A CB -0.587 18.463 19.000 0.084 0.000 0.812 69 A HN 0.173 nan 8.150 nan 0.000 0.446 70 V N -0.173 119.793 119.914 0.086 0.000 2.358 70 V HA -0.200 3.925 4.120 0.007 0.000 0.246 70 V C 3.033 179.099 176.094 -0.046 0.000 1.047 70 V CA 1.750 63.984 62.300 -0.111 0.000 1.035 70 V CB -1.139 30.497 31.823 -0.312 0.000 0.658 70 V HN 0.586 nan 8.190 nan 0.000 0.452 71 A N -0.381 122.434 122.820 -0.007 0.000 1.933 71 A HA -0.210 4.114 4.320 0.007 0.000 0.218 71 A C 1.577 178.971 177.584 -0.316 0.000 1.175 71 A CA 1.828 53.795 52.037 -0.118 0.000 0.628 71 A CB -0.579 18.376 19.000 -0.076 0.000 0.814 71 A HN 0.743 nan 8.150 nan 0.000 0.444 72 H N -1.842 117.241 119.070 0.022 0.000 2.490 72 H HA 0.358 4.921 4.556 0.012 0.000 0.285 72 H C 1.081 176.433 175.328 0.040 0.000 1.127 72 H CA -0.008 56.055 56.048 0.025 0.000 0.993 72 H CB 0.247 30.022 29.762 0.022 0.000 1.653 72 H HN 0.124 nan 8.280 nan 0.000 0.557 73 V N 0.241 120.210 119.914 0.092 0.000 2.453 73 V HA -0.278 3.847 4.120 0.007 0.000 0.252 73 V C 1.437 177.586 176.094 0.091 0.000 1.068 73 V CA 2.189 64.556 62.300 0.112 0.000 1.070 73 V CB 0.038 31.877 31.823 0.027 0.000 0.664 73 V HN 0.603 nan 8.190 nan 0.000 0.461 74 D N -0.846 119.591 120.400 0.061 0.000 2.234 74 D HA -0.048 4.596 4.640 0.007 0.000 0.205 74 D C 1.013 177.347 176.300 0.057 0.000 0.962 74 D CA 1.161 55.189 54.000 0.046 0.000 0.855 74 D CB 0.086 40.901 40.800 0.024 0.000 0.951 74 D HN 0.496 nan 8.370 nan 0.000 0.500 75 D N -0.462 119.990 120.400 0.087 0.000 2.895 75 D HA 0.154 4.798 4.640 0.007 0.000 0.350 75 D C 1.560 177.902 176.300 0.069 0.000 1.389 75 D CA -0.119 53.929 54.000 0.080 0.000 0.812 75 D CB 0.089 40.955 40.800 0.110 0.000 1.164 75 D HN -0.128 nan 8.370 nan 0.000 0.455 76 M N 0.201 119.835 119.600 0.057 0.000 2.073 76 M HA -0.111 4.373 4.480 0.007 0.000 0.258 76 M C -0.738 175.549 176.300 -0.022 0.000 1.070 76 M CA 1.911 57.224 55.300 0.021 0.000 1.103 76 M CB -1.336 31.266 32.600 0.002 0.000 1.321 76 M HN 0.093 nan 8.290 nan 0.000 0.405 77 P HA -0.144 nan 4.420 nan 0.000 0.217 77 P C 0.538 177.820 177.300 -0.030 0.000 1.151 77 P CA 1.581 64.660 63.100 -0.034 0.000 0.849 77 P CB -0.233 31.453 31.700 -0.024 0.000 0.787 78 N N -1.073 117.614 118.700 -0.021 0.000 2.251 78 N HA 0.009 4.753 4.740 0.007 0.000 0.181 78 N C 1.776 177.248 175.510 -0.064 0.000 1.019 78 N CA 1.005 54.039 53.050 -0.027 0.000 0.862 78 N CB -0.760 37.724 38.487 -0.006 0.000 0.992 78 N HN -0.029 nan 8.380 nan 0.000 0.429 79 A N 0.418 123.180 122.820 -0.097 0.000 1.972 79 A HA -0.017 4.308 4.320 0.007 0.000 0.219 79 A C 1.451 178.948 177.584 -0.144 0.000 1.169 79 A CA 1.086 52.988 52.037 -0.226 0.000 0.635 79 A CB -0.426 18.348 19.000 -0.377 0.000 0.810 79 A HN 0.247 nan 8.150 nan 0.000 0.446 80 L N 0.232 121.405 121.223 -0.084 0.000 2.818 80 L HA 0.077 4.422 4.340 0.007 0.000 0.243 80 L C 2.176 179.027 176.870 -0.032 0.000 1.185 80 L CA 0.494 55.300 54.840 -0.056 0.000 0.988 80 L CB 0.012 42.030 42.059 -0.067 0.000 1.292 80 L HN 0.481 nan 8.230 nan 0.000 0.519 81 S N 1.165 116.848 115.700 -0.028 0.000 2.359 81 S HA -0.301 4.174 4.470 0.007 0.000 0.223 81 S C 2.225 176.835 174.600 0.016 0.000 1.039 81 S CA 1.347 59.543 58.200 -0.007 0.000 1.042 81 S CB -0.329 62.868 63.200 -0.005 0.000 0.915 81 S HN 0.401 nan 8.310 nan 0.000 0.439 82 A N 1.600 124.432 122.820 0.021 0.000 1.908 82 A HA 0.031 4.355 4.320 0.007 0.000 0.218 82 A C 2.336 179.963 177.584 0.071 0.000 1.181 82 A CA 1.745 53.807 52.037 0.042 0.000 0.627 82 A CB -0.958 18.063 19.000 0.035 0.000 0.818 82 A HN 0.518 nan 8.150 nan 0.000 0.445 83 L N -0.056 121.213 121.223 0.077 0.000 2.093 83 L HA -0.123 4.221 4.340 0.007 0.000 0.208 83 L C 2.810 179.793 176.870 0.189 0.000 1.085 83 L CA 1.909 56.842 54.840 0.155 0.000 0.755 83 L CB -0.276 41.850 42.059 0.112 0.000 0.904 83 L HN 0.352 nan 8.230 nan 0.000 0.435 84 S N -0.798 114.944 115.700 0.071 0.000 2.382 84 S HA -0.175 4.300 4.470 0.007 0.000 0.228 84 S C 1.535 176.153 174.600 0.030 0.000 1.027 84 S CA 1.188 59.411 58.200 0.039 0.000 0.991 84 S CB -0.346 62.843 63.200 -0.018 0.000 0.823 84 S HN 0.435 nan 8.310 nan 0.000 0.469 85 D N 1.504 121.922 120.400 0.029 0.000 2.078 85 D HA -0.048 4.597 4.640 0.007 0.000 0.193 85 D C 2.001 178.296 176.300 -0.008 0.000 0.990 85 D CA 0.724 54.731 54.000 0.011 0.000 0.827 85 D CB -0.625 40.235 40.800 0.101 0.000 0.975 85 D HN 0.237 nan 8.370 nan 0.000 0.451 86 L N 0.726 121.985 121.223 0.060 0.000 1.997 86 L HA -0.252 4.092 4.340 0.007 0.000 0.216 86 L C 2.111 178.945 176.870 -0.059 0.000 1.074 86 L CA 2.054 56.903 54.840 0.015 0.000 0.763 86 L CB -0.782 41.291 42.059 0.024 0.000 0.890 86 L HN 0.094 nan 8.230 nan 0.000 0.434 87 H N -0.539 118.544 119.070 0.022 0.000 2.357 87 H HA 0.030 4.588 4.556 0.005 0.000 0.301 87 H C 2.166 177.413 175.328 -0.135 0.000 1.082 87 H CA 1.613 57.707 56.048 0.077 0.000 1.342 87 H CB -0.510 29.436 29.762 0.307 0.000 1.389 87 H HN 0.540 nan 8.280 nan 0.000 0.511 88 A N 0.293 123.002 122.820 -0.184 0.000 1.898 88 A HA -0.154 4.170 4.320 0.007 0.000 0.216 88 A C 1.459 178.672 177.584 -0.617 0.000 1.181 88 A CA 1.689 53.303 52.037 -0.705 0.000 0.620 88 A CB -0.183 18.432 19.000 -0.642 0.000 0.819 88 A HN 0.467 nan 8.150 nan 0.000 0.442 89 H N -1.844 117.136 119.070 -0.150 0.000 2.729 89 H HA 0.188 4.746 4.556 0.003 0.000 0.263 89 H C 1.742 177.007 175.328 -0.105 0.000 0.961 89 H CA 1.233 57.211 56.048 -0.118 0.000 1.217 89 H CB 0.330 30.052 29.762 -0.067 0.000 1.447 89 H HN 0.636 nan 8.280 nan 0.000 0.496 90 K N 0.781 121.168 120.400 -0.022 0.000 2.324 90 K HA 0.132 4.456 4.320 0.007 0.000 0.222 90 K C 1.849 178.395 176.600 -0.090 0.000 1.107 90 K CA 0.059 56.316 56.287 -0.048 0.000 0.873 90 K CB 0.205 32.675 32.500 -0.051 0.000 1.270 90 K HN -0.044 nan 8.250 nan 0.000 0.456 91 L N 1.074 122.216 121.223 -0.136 0.000 1.994 91 L HA -0.017 4.328 4.340 0.007 0.000 0.208 91 L C 0.681 177.515 176.870 -0.060 0.000 1.071 91 L CA 1.196 55.949 54.840 -0.146 0.000 0.745 91 L CB -0.443 41.435 42.059 -0.302 0.000 0.892 91 L HN 0.338 nan 8.230 nan 0.000 0.431 92 R N -0.575 119.870 120.500 -0.092 0.000 3.422 92 R HA -0.137 4.207 4.340 0.007 0.000 0.267 92 R C -0.576 175.803 176.300 0.131 0.000 1.074 92 R CA -0.166 55.877 56.100 -0.094 0.000 0.718 92 R CB -2.132 28.114 30.300 -0.089 0.000 1.157 92 R HN 0.123 nan 8.270 nan 0.000 0.440 93 V N 1.007 121.022 119.914 0.167 0.000 2.655 93 V HA -0.020 4.105 4.120 0.007 0.000 0.300 93 V C 1.261 177.520 176.094 0.275 0.000 1.044 93 V CA -0.003 62.247 62.300 -0.084 0.000 1.095 93 V CB 1.047 32.669 31.823 -0.336 0.000 0.952 93 V HN 0.195 nan 8.190 nan 0.000 0.485 94 D N 3.310 123.853 120.400 0.239 0.000 2.455 94 D HA 0.099 4.743 4.640 0.007 0.000 0.241 94 D C 1.114 177.556 176.300 0.237 0.000 1.138 94 D CA 0.448 54.620 54.000 0.288 0.000 0.877 94 D CB 1.714 42.673 40.800 0.266 0.000 1.187 94 D HN 0.656 nan 8.370 nan 0.000 0.451 95 A N 3.815 126.736 122.820 0.168 0.000 2.032 95 A HA -0.165 4.159 4.320 0.007 0.000 0.221 95 A C 2.321 179.986 177.584 0.134 0.000 1.165 95 A CA 1.257 53.341 52.037 0.077 0.000 0.645 95 A CB -0.456 18.456 19.000 -0.148 0.000 0.807 95 A HN 0.565 nan 8.150 nan 0.000 0.453 96 V N 0.692 120.658 119.914 0.087 0.000 2.469 96 V HA -0.317 3.808 4.120 0.007 0.000 0.251 96 V C 1.997 178.103 176.094 0.021 0.000 1.064 96 V CA 2.293 64.618 62.300 0.041 0.000 1.066 96 V CB -1.212 30.632 31.823 0.034 0.000 0.667 96 V HN 0.694 nan 8.190 nan 0.000 0.461 97 N N -0.198 118.516 118.700 0.024 0.000 2.381 97 N HA -0.076 4.668 4.740 0.007 0.000 0.182 97 N C 1.543 176.960 175.510 -0.155 0.000 1.025 97 N CA 1.036 54.029 53.050 -0.095 0.000 0.888 97 N CB -0.323 38.060 38.487 -0.173 0.000 0.965 97 N HN 0.475 nan 8.380 nan 0.000 0.438 98 F N 1.459 121.342 119.950 -0.112 0.000 2.186 98 F HA -0.054 4.477 4.527 0.006 0.000 0.299 98 F C 1.987 177.724 175.800 -0.106 0.000 1.090 98 F CA 0.888 58.816 58.000 -0.120 0.000 1.307 98 F CB -0.092 38.810 39.000 -0.163 0.000 1.019 98 F HN -0.024 nan 8.300 nan 0.000 0.489 99 K N 0.394 120.819 120.400 0.043 0.000 2.147 99 K HA -0.130 4.195 4.320 0.007 0.000 0.205 99 K C 1.920 178.474 176.600 -0.077 0.000 1.049 99 K CA 1.245 57.520 56.287 -0.019 0.000 0.936 99 K CB -0.428 32.038 32.500 -0.055 0.000 0.722 99 K HN 0.332 nan 8.250 nan 0.000 0.446 100 L N 0.904 122.016 121.223 -0.185 0.000 2.027 100 L HA -0.124 4.220 4.340 0.007 0.000 0.206 100 L C 2.502 179.327 176.870 -0.075 0.000 1.074 100 L CA 0.873 55.517 54.840 -0.326 0.000 0.745 100 L CB -0.488 41.246 42.059 -0.541 0.000 0.898 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 L N -0.602 120.579 121.223 -0.069 0.000 2.056 101 L HA -0.196 4.148 4.340 0.007 0.000 0.207 101 L C 2.753 179.635 176.870 0.019 0.000 1.078 101 L CA 1.290 56.107 54.840 -0.038 0.000 0.749 101 L CB -0.100 41.907 42.059 -0.085 0.000 0.901 101 L HN 0.264 nan 8.230 nan 0.000 0.433 102 S N -1.053 114.668 115.700 0.034 0.000 2.359 102 S HA -0.313 4.162 4.470 0.007 0.000 0.223 102 S C 1.797 176.465 174.600 0.114 0.000 1.039 102 S CA 1.783 60.026 58.200 0.071 0.000 1.042 102 S CB -0.502 62.738 63.200 0.067 0.000 0.915 102 S HN 0.627 nan 8.310 nan 0.000 0.439 103 H N 0.522 119.617 119.070 0.040 0.000 2.319 103 H HA -0.110 4.450 4.556 0.007 0.000 0.297 103 H C 2.164 177.541 175.328 0.081 0.000 1.097 103 H CA 1.965 58.058 56.048 0.075 0.000 1.285 103 H CB -0.815 28.993 29.762 0.076 0.000 1.368 103 H HN 0.385 nan 8.280 nan 0.000 0.495 104 C N -0.036 119.253 119.300 -0.018 0.000 2.422 104 C HA -0.065 4.399 4.460 0.007 0.000 0.279 104 C C 2.759 177.695 174.990 -0.091 0.000 1.305 104 C CA 0.619 59.589 59.018 -0.079 0.000 1.757 104 C CB -1.143 26.623 27.740 0.044 0.000 1.962 104 C HN 0.554 nan 8.230 nan 0.000 0.499 105 L N 0.162 121.370 121.223 -0.024 0.000 2.109 105 L HA 0.036 4.381 4.340 0.007 0.000 0.207 105 L C 2.295 179.161 176.870 -0.006 0.000 1.086 105 L CA 1.535 56.393 54.840 0.030 0.000 0.760 105 L CB -1.092 41.028 42.059 0.102 0.000 0.910 105 L HN 0.306 nan 8.230 nan 0.000 0.437 106 L N -1.842 119.364 121.223 -0.028 0.000 1.994 106 L HA -0.235 4.109 4.340 0.007 0.000 0.208 106 L C 2.465 179.136 176.870 -0.332 0.000 1.071 106 L CA 1.041 55.834 54.840 -0.079 0.000 0.745 106 L CB -0.651 41.424 42.059 0.026 0.000 0.892 106 L HN 0.037 nan 8.230 nan 0.000 0.431 107 V N -0.333 119.379 119.914 -0.336 0.000 2.282 107 V HA -0.356 3.768 4.120 0.007 0.000 0.249 107 V C 2.559 178.455 176.094 -0.330 0.000 1.057 107 V CA 2.510 64.590 62.300 -0.366 0.000 1.032 107 V CB -0.912 30.700 31.823 -0.352 0.000 0.645 107 V HN 0.521 nan 8.190 nan 0.000 0.447 108 T N 0.131 114.544 114.554 -0.235 0.000 2.746 108 T HA -0.129 4.226 4.350 0.007 0.000 0.267 108 T C 1.838 176.395 174.700 -0.240 0.000 1.039 108 T CA 1.516 63.508 62.100 -0.180 0.000 1.142 108 T CB -0.256 68.541 68.868 -0.118 0.000 0.866 108 T HN 0.318 nan 8.240 nan 0.000 0.444 109 L N 0.498 121.558 121.223 -0.272 0.000 2.109 109 L HA 0.005 4.349 4.340 0.007 0.000 0.207 109 L C 3.070 179.677 176.870 -0.439 0.000 1.086 109 L CA 0.934 55.620 54.840 -0.257 0.000 0.760 109 L CB -0.722 41.305 42.059 -0.054 0.000 0.910 109 L HN 0.241 nan 8.230 nan 0.000 0.437 110 A N 0.504 122.829 122.820 -0.825 0.000 1.865 110 A HA -0.250 4.074 4.320 0.007 0.000 0.217 110 A C 2.499 179.806 177.584 -0.462 0.000 1.191 110 A CA 2.011 53.439 52.037 -1.015 0.000 0.623 110 A CB -0.820 17.493 19.000 -1.145 0.000 0.826 110 A HN 0.400 nan 8.150 nan 0.000 0.444 111 A N -2.145 120.427 122.820 -0.413 0.000 2.070 111 A HA -0.158 4.167 4.320 0.007 0.000 0.220 111 A C 1.923 179.198 177.584 -0.515 0.000 1.159 111 A CA 1.634 53.424 52.037 -0.412 0.000 0.656 111 A CB -0.637 18.099 19.000 -0.440 0.000 0.800 111 A HN 0.728 nan 8.150 nan 0.000 0.453 112 H N -2.187 116.676 119.070 -0.346 0.000 2.885 112 H HA 0.336 4.897 4.556 0.008 0.000 0.260 112 H C -0.121 175.098 175.328 -0.182 0.000 0.985 112 H CA 0.205 56.060 56.048 -0.323 0.000 1.210 112 H CB 0.534 29.910 29.762 -0.644 0.000 1.466 112 H HN 0.312 nan 8.280 nan 0.000 0.493 113 L N 3.099 124.296 121.223 -0.044 0.000 2.732 113 L HA 0.199 4.543 4.340 0.007 0.000 0.246 113 L C -1.699 175.204 176.870 0.055 0.000 1.407 113 L CA -1.324 53.533 54.840 0.029 0.000 0.861 113 L CB 1.403 43.508 42.059 0.077 0.000 1.161 113 L HN -0.051 nan 8.230 nan 0.000 0.510 114 P HA -0.264 nan 4.420 nan 0.000 0.213 114 P C 1.530 178.880 177.300 0.083 0.000 1.170 114 P CA 1.878 65.002 63.100 0.040 0.000 0.902 114 P CB 0.436 32.132 31.700 -0.007 0.000 0.789 115 A N 0.170 123.023 122.820 0.056 0.000 1.940 115 A HA -0.210 4.115 4.320 0.007 0.000 0.219 115 A C 1.988 179.615 177.584 0.071 0.000 1.176 115 A CA 2.088 54.157 52.037 0.053 0.000 0.631 115 A CB -1.199 17.823 19.000 0.036 0.000 0.814 115 A HN 0.211 nan 8.150 nan 0.000 0.446 116 E N -1.695 118.562 120.200 0.096 0.000 2.442 116 E HA 0.119 4.473 4.350 0.007 0.000 0.195 116 E C 0.343 177.036 176.600 0.154 0.000 1.030 116 E CA -0.044 56.419 56.400 0.106 0.000 0.869 116 E CB -0.123 29.639 29.700 0.103 0.000 0.857 116 E HN 0.545 nan 8.360 nan 0.000 0.505 117 F N 2.718 122.679 119.950 0.019 0.000 2.733 117 F HA 0.124 4.655 4.527 0.007 0.000 0.344 117 F C 0.436 176.263 175.800 0.045 0.000 1.179 117 F CA -0.576 57.438 58.000 0.023 0.000 1.316 117 F CB -0.586 38.404 39.000 -0.017 0.000 1.577 117 F HN -0.193 nan 8.300 nan 0.000 0.591 118 T N 0.099 114.580 114.554 -0.122 0.000 2.813 118 T HA 0.209 4.563 4.350 0.007 0.000 0.297 118 T C -1.512 173.049 174.700 -0.231 0.000 1.036 118 T CA -1.477 60.551 62.100 -0.121 0.000 1.044 118 T CB 1.276 70.111 68.868 -0.054 0.000 0.993 118 T HN 0.100 nan 8.240 nan 0.000 0.535 119 P HA -0.082 nan 4.420 nan 0.000 0.216 119 P C 1.618 178.836 177.300 -0.136 0.000 1.153 119 P CA 1.766 64.794 63.100 -0.121 0.000 0.858 119 P CB -0.302 31.357 31.700 -0.068 0.000 0.789 120 A N -0.973 121.787 122.820 -0.100 0.000 1.930 120 A HA -0.112 4.213 4.320 0.007 0.000 0.217 120 A C 2.289 179.828 177.584 -0.076 0.000 1.175 120 A CA 1.530 53.522 52.037 -0.076 0.000 0.627 120 A CB -1.541 17.430 19.000 -0.049 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.626 119.226 119.914 -0.105 0.000 2.453 121 V HA -0.247 3.878 4.120 0.007 0.000 0.247 121 V C 2.365 178.395 176.094 -0.108 0.000 1.048 121 V CA 2.056 64.305 62.300 -0.086 0.000 1.049 121 V CB -1.044 30.737 31.823 -0.071 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.442 119.229 119.070 -0.470 0.000 2.319 122 H HA -0.207 4.353 4.556 0.007 0.000 0.299 122 H C 2.264 177.517 175.328 -0.126 0.000 1.092 122 H CA 1.534 57.267 56.048 -0.525 0.000 1.302 122 H CB 0.102 29.404 29.762 -0.766 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.204 122.996 122.820 -0.047 0.000 1.883 123 A HA -0.188 4.136 4.320 0.007 0.000 0.217 123 A C 2.628 180.234 177.584 0.037 0.000 1.186 123 A CA 1.848 53.855 52.037 -0.050 0.000 0.624 123 A CB -0.924 18.023 19.000 -0.088 0.000 0.822 123 A HN 0.502 nan 8.150 nan 0.000 0.444 124 S N -0.218 115.505 115.700 0.038 0.000 2.353 124 S HA -0.124 4.350 4.470 0.007 0.000 0.222 124 S C 1.878 176.562 174.600 0.139 0.000 1.035 124 S CA 1.554 59.792 58.200 0.064 0.000 1.025 124 S CB -0.512 62.706 63.200 0.029 0.000 0.902 124 S HN 0.491 nan 8.310 nan 0.000 0.440 125 L N 1.005 122.331 121.223 0.172 0.000 2.042 125 L HA -0.194 4.150 4.340 0.007 0.000 0.210 125 L C 2.392 179.441 176.870 0.299 0.000 1.076 125 L CA 1.590 56.594 54.840 0.273 0.000 0.749 125 L CB -0.606 41.640 42.059 0.313 0.000 0.893 125 L HN 0.293 nan 8.230 nan 0.000 0.432 126 D N 0.147 120.701 120.400 0.256 0.000 2.092 126 D HA -0.209 4.435 4.640 0.007 0.000 0.193 126 D C 2.154 178.538 176.300 0.140 0.000 0.994 126 D CA 1.466 55.592 54.000 0.209 0.000 0.828 126 D CB 0.122 41.049 40.800 0.211 0.000 0.963 126 D HN 0.114 nan 8.370 nan 0.000 0.450 127 K N -0.867 119.607 120.400 0.124 0.000 2.103 127 K HA -0.142 4.183 4.320 0.007 0.000 0.207 127 K C 2.046 178.710 176.600 0.107 0.000 1.048 127 K CA 0.881 57.221 56.287 0.088 0.000 0.930 127 K CB -0.312 32.233 32.500 0.075 0.000 0.716 127 K HN 0.213 nan 8.250 nan 0.000 0.444 128 F N 1.774 121.730 119.950 0.009 0.000 2.075 128 F HA -0.138 4.392 4.527 0.006 0.000 0.297 128 F C 1.731 177.516 175.800 -0.026 0.000 1.113 128 F CA 1.325 59.317 58.000 -0.013 0.000 1.218 128 F CB -0.309 38.684 39.000 -0.012 0.000 0.984 128 F HN -0.134 nan 8.300 nan 0.000 0.472 129 L N -0.101 121.042 121.223 -0.133 0.000 2.083 129 L HA -0.164 4.181 4.340 0.007 0.000 0.209 129 L C 2.767 179.529 176.870 -0.181 0.000 1.083 129 L CA 1.062 55.771 54.840 -0.219 0.000 0.752 129 L CB -1.155 40.903 42.059 -0.002 0.000 0.899 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 A N -0.573 122.191 122.820 -0.094 0.000 1.877 130 A HA -0.185 4.139 4.320 0.007 0.000 0.216 130 A C 2.508 180.001 177.584 -0.150 0.000 1.186 130 A CA 2.037 54.020 52.037 -0.090 0.000 0.620 130 A CB -0.597 18.379 19.000 -0.039 0.000 0.822 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.386 115.218 115.700 -0.161 0.000 2.368 131 S HA -0.132 4.342 4.470 0.007 0.000 0.225 131 S C 1.873 176.319 174.600 -0.257 0.000 1.030 131 S CA 1.413 59.509 58.200 -0.174 0.000 0.999 131 S CB -0.473 62.660 63.200 -0.113 0.000 0.844 131 S HN 0.334 nan 8.310 nan 0.000 0.459 132 V N 1.522 121.204 119.914 -0.387 0.000 2.343 132 V HA -0.160 3.964 4.120 0.007 0.000 0.247 132 V C 2.444 178.347 176.094 -0.318 0.000 1.051 132 V CA 1.807 63.867 62.300 -0.401 0.000 1.036 132 V CB -0.844 30.624 31.823 -0.592 0.000 0.654 132 V HN 0.422 nan 8.190 nan 0.000 0.451 133 S N -0.455 115.070 115.700 -0.291 0.000 2.356 133 S HA -0.209 4.265 4.470 0.007 0.000 0.223 133 S C 2.112 176.421 174.600 -0.485 0.000 1.032 133 S CA 2.006 59.987 58.200 -0.364 0.000 1.005 133 S CB -0.414 62.663 63.200 -0.205 0.000 0.867 133 S HN 0.683 nan 8.310 nan 0.000 0.449 134 T N 2.081 116.436 114.554 -0.332 0.000 2.684 134 T HA -0.091 4.264 4.350 0.007 0.000 0.267 134 T C 1.927 176.453 174.700 -0.291 0.000 1.036 134 T CA 1.409 63.336 62.100 -0.288 0.000 1.148 134 T CB -0.496 68.258 68.868 -0.190 0.000 0.863 134 T HN 0.168 nan 8.240 nan 0.000 0.436 135 V N 1.570 121.329 119.914 -0.258 0.000 2.261 135 V HA -0.116 4.009 4.120 0.007 0.000 0.246 135 V C 2.510 178.454 176.094 -0.248 0.000 1.047 135 V CA 1.472 63.646 62.300 -0.210 0.000 1.015 135 V CB -0.641 31.080 31.823 -0.170 0.000 0.642 135 V HN 0.460 nan 8.190 nan 0.000 0.446 136 L N 0.637 121.649 121.223 -0.351 0.000 2.265 136 L HA -0.120 4.224 4.340 0.007 0.000 0.215 136 L C 2.207 178.798 176.870 -0.466 0.000 1.117 136 L CA 2.034 56.633 54.840 -0.402 0.000 0.782 136 L CB -0.763 40.993 42.059 -0.506 0.000 0.914 136 L HN 0.651 nan 8.230 nan 0.000 0.441 137 T N -5.832 108.345 114.554 -0.628 0.000 3.085 137 T HA 0.039 4.393 4.350 0.007 0.000 0.264 137 T C 1.671 176.134 174.700 -0.395 0.000 1.019 137 T CA 0.378 61.994 62.100 -0.806 0.000 0.910 137 T CB 0.239 68.429 68.868 -1.130 0.000 1.059 137 T HN 0.276 nan 8.240 nan 0.000 0.542 138 S N 1.938 117.506 115.700 -0.220 0.000 2.428 138 S HA 0.044 4.518 4.470 0.007 0.000 0.230 138 S C 1.504 176.097 174.600 -0.011 0.000 1.014 138 S CA 0.221 58.355 58.200 -0.110 0.000 0.957 138 S CB -0.473 62.665 63.200 -0.103 0.000 0.784 138 S HN 0.565 nan 8.310 nan 0.000 0.499 139 K N -0.077 120.349 120.400 0.044 0.000 2.493 139 K HA 0.277 4.601 4.320 0.007 0.000 0.207 139 K C 0.330 176.989 176.600 0.099 0.000 1.033 139 K CA -0.222 56.099 56.287 0.056 0.000 1.161 139 K CB -0.102 32.391 32.500 -0.012 0.000 0.873 139 K HN 0.445 nan 8.250 nan 0.000 0.491 140 Y N 1.752 121.998 120.300 -0.090 0.000 2.293 140 Y HA -0.205 4.349 4.550 0.006 0.000 0.291 140 Y C 1.078 176.978 175.900 0.000 0.000 1.137 140 Y CA 0.603 58.667 58.100 -0.060 0.000 1.202 140 Y CB 0.353 38.778 38.460 -0.058 0.000 0.990 140 Y HN 0.171 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.157 56.100 0.094 0.000 0.921 141 R CB 0.000 30.351 30.300 0.085 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535