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 1uiw_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.433 124.673 121.223 0.027 0.000 2.319 2 L HA 0.509 4.852 4.340 0.004 0.000 0.280 2 L C 0.929 177.814 176.870 0.026 0.000 1.099 2 L CA 0.120 54.984 54.840 0.040 0.000 0.828 2 L CB 1.445 43.546 42.059 0.070 0.000 1.150 2 L HN 0.918 nan 8.230 nan 0.000 0.442 3 S N 3.044 118.756 115.700 0.020 0.000 2.645 3 S HA 0.346 4.818 4.470 0.004 0.000 0.266 3 S C -1.820 172.786 174.600 0.010 0.000 1.258 3 S CA -1.183 57.023 58.200 0.011 0.000 0.990 3 S CB 1.161 64.365 63.200 0.007 0.000 0.967 3 S HN 0.380 nan 8.310 nan 0.000 0.556 4 P HA -0.111 nan 4.420 nan 0.000 0.215 4 P C 1.611 178.911 177.300 -0.000 0.000 1.157 4 P CA 2.148 65.249 63.100 0.002 0.000 0.874 4 P CB -0.314 31.387 31.700 0.001 0.000 0.790 5 A N -0.306 122.514 122.820 -0.000 0.000 1.933 5 A HA -0.228 4.094 4.320 0.004 0.000 0.218 5 A C 2.039 179.622 177.584 -0.003 0.000 1.175 5 A CA 2.031 54.066 52.037 -0.003 0.000 0.628 5 A CB -1.394 17.604 19.000 -0.003 0.000 0.814 5 A HN 0.105 nan 8.150 nan 0.000 0.444 6 D N -0.072 120.330 120.400 0.003 0.000 2.104 6 D HA -0.143 4.499 4.640 0.004 0.000 0.194 6 D C 1.931 178.227 176.300 -0.007 0.000 0.994 6 D CA 1.531 55.536 54.000 0.009 0.000 0.830 6 D CB -0.254 40.564 40.800 0.029 0.000 0.959 6 D HN 0.519 nan 8.370 nan 0.000 0.452 7 K N 0.053 120.448 120.400 -0.008 0.000 2.057 7 K HA -0.060 4.263 4.320 0.004 0.000 0.206 7 K C 2.221 178.797 176.600 -0.040 0.000 1.050 7 K CA 1.158 57.428 56.287 -0.028 0.000 0.935 7 K CB -0.178 32.316 32.500 -0.010 0.000 0.715 7 K HN 0.038 nan 8.250 nan 0.000 0.439 8 T N 1.562 116.103 114.554 -0.022 0.000 2.684 8 T HA -0.125 4.228 4.350 0.004 0.000 0.267 8 T C 1.584 176.275 174.700 -0.016 0.000 1.036 8 T CA 1.501 63.591 62.100 -0.016 0.000 1.148 8 T CB -0.299 68.564 68.868 -0.008 0.000 0.863 8 T HN 0.194 nan 8.240 nan 0.000 0.436 9 N N 0.868 119.559 118.700 -0.015 0.000 2.084 9 N HA -0.064 4.678 4.740 0.004 0.000 0.190 9 N C 1.993 177.495 175.510 -0.013 0.000 1.030 9 N CA 0.780 53.826 53.050 -0.007 0.000 0.849 9 N CB -0.839 37.645 38.487 -0.005 0.000 1.012 9 N HN 0.208 nan 8.380 nan 0.000 0.423 10 V N 1.518 121.393 119.914 -0.065 0.000 2.343 10 V HA -0.198 3.924 4.120 0.004 0.000 0.247 10 V C 2.187 178.223 176.094 -0.096 0.000 1.051 10 V CA 1.505 63.713 62.300 -0.155 0.000 1.036 10 V CB -0.378 31.197 31.823 -0.414 0.000 0.654 10 V HN 0.304 nan 8.190 nan 0.000 0.451 11 K N 0.147 120.501 120.400 -0.077 0.000 2.057 11 K HA -0.124 4.199 4.320 0.004 0.000 0.207 11 K C 2.312 178.935 176.600 0.039 0.000 1.049 11 K CA 1.464 57.742 56.287 -0.015 0.000 0.931 11 K CB -0.410 32.075 32.500 -0.025 0.000 0.714 11 K HN 0.479 nan 8.250 nan 0.000 0.440 12 A N 1.427 124.264 122.820 0.028 0.000 1.877 12 A HA -0.112 4.211 4.320 0.004 0.000 0.216 12 A C 2.356 179.981 177.584 0.068 0.000 1.186 12 A CA 1.858 53.919 52.037 0.040 0.000 0.620 12 A CB -0.683 18.334 19.000 0.028 0.000 0.822 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 A N -1.665 121.212 122.820 0.095 0.000 1.873 13 A HA -0.166 4.157 4.320 0.004 0.000 0.215 13 A C 2.162 179.855 177.584 0.182 0.000 1.186 13 A CA 1.262 53.385 52.037 0.143 0.000 0.616 13 A CB -0.919 18.190 19.000 0.182 0.000 0.823 13 A HN 0.809 nan 8.150 nan 0.000 0.442 14 W N 0.740 122.033 121.300 -0.011 0.000 2.425 14 W HA -0.116 4.546 4.660 0.003 0.000 0.277 14 W C 2.094 178.611 176.519 -0.004 0.000 1.231 14 W CA 1.190 58.530 57.345 -0.007 0.000 1.248 14 W CB -0.229 29.196 29.460 -0.059 0.000 1.117 14 W HN 0.424 nan 8.180 nan 0.000 0.568 15 G N 0.766 109.617 108.800 0.085 0.000 2.418 15 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 15 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 15 G C 1.602 176.472 174.900 -0.050 0.000 1.158 15 G CA 0.722 45.824 45.100 0.003 0.000 0.771 15 G HN 0.101 nan 8.290 nan 0.000 0.545 16 K N 0.240 120.628 120.400 -0.020 0.000 2.148 16 K HA 0.024 4.347 4.320 0.004 0.000 0.204 16 K C 2.591 179.166 176.600 -0.042 0.000 1.050 16 K CA 0.624 56.906 56.287 -0.010 0.000 0.942 16 K CB -0.378 32.145 32.500 0.037 0.000 0.724 16 K HN 0.280 nan 8.250 nan 0.000 0.446 17 V N 0.847 120.677 119.914 -0.141 0.000 2.343 17 V HA -0.209 3.913 4.120 0.004 0.000 0.247 17 V C 1.871 177.754 176.094 -0.352 0.000 1.051 17 V CA 1.766 63.901 62.300 -0.274 0.000 1.036 17 V CB -1.258 30.177 31.823 -0.646 0.000 0.654 17 V HN 0.608 nan 8.190 nan 0.000 0.451 18 G N 0.372 108.954 108.800 -0.364 0.000 2.672 18 G HA2 -0.384 3.579 3.960 0.004 0.000 0.324 18 G HA3 -0.384 3.579 3.960 0.004 0.000 0.324 18 G C 1.119 175.788 174.900 -0.385 0.000 1.286 18 G CA 0.919 45.835 45.100 -0.307 0.000 1.004 18 G HN 1.201 nan 8.290 nan 0.000 0.548 19 A N -0.863 121.694 122.820 -0.438 0.000 2.239 19 A HA 0.192 4.514 4.320 0.004 0.000 0.209 19 A C 1.672 178.911 177.584 -0.575 0.000 1.171 19 A CA 1.818 53.579 52.037 -0.459 0.000 0.768 19 A CB -0.449 18.294 19.000 -0.428 0.000 0.790 19 A HN 0.698 nan 8.150 nan 0.000 0.478 20 H N -0.956 117.826 119.070 -0.479 0.000 2.539 20 H HA 0.300 4.859 4.556 0.005 0.000 0.269 20 H C 2.203 176.997 175.328 -0.890 0.000 0.980 20 H CA 0.554 56.160 56.048 -0.738 0.000 1.152 20 H CB -0.199 28.910 29.762 -1.089 0.000 1.407 20 H HN 0.539 nan 8.280 nan 0.000 0.564 21 A N 1.134 123.618 122.820 -0.559 0.000 1.892 21 A HA -0.170 4.152 4.320 0.004 0.000 0.218 21 A C 2.782 180.265 177.584 -0.168 0.000 1.188 21 A CA 1.839 53.622 52.037 -0.425 0.000 0.631 21 A CB -1.183 17.636 19.000 -0.301 0.000 0.822 21 A HN 0.457 nan 8.150 nan 0.000 0.447 22 G N -0.005 108.720 108.800 -0.125 0.000 2.440 22 G HA2 -0.245 3.717 3.960 0.004 0.000 0.218 22 G HA3 -0.245 3.717 3.960 0.004 0.000 0.218 22 G C 1.375 176.261 174.900 -0.024 0.000 1.154 22 G CA 1.074 46.149 45.100 -0.040 0.000 0.767 22 G HN 0.755 nan 8.290 nan 0.000 0.552 23 E N -0.238 119.918 120.200 -0.073 0.000 2.077 23 E HA -0.171 4.181 4.350 0.004 0.000 0.193 23 E C 2.217 178.896 176.600 0.132 0.000 0.989 23 E CA 1.044 57.447 56.400 0.005 0.000 0.800 23 E CB -0.360 29.334 29.700 -0.010 0.000 0.746 23 E HN 0.491 nan 8.360 nan 0.000 0.452 24 Y N 1.279 121.518 120.300 -0.100 0.000 2.293 24 Y HA 0.003 4.556 4.550 0.006 0.000 0.291 24 Y C 2.695 178.589 175.900 -0.009 0.000 1.137 24 Y CA 0.737 58.778 58.100 -0.099 0.000 1.202 24 Y CB -1.276 37.089 38.460 -0.158 0.000 0.990 24 Y HN 0.114 nan 8.280 nan 0.000 0.537 25 G N -0.155 108.748 108.800 0.171 0.000 2.446 25 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 25 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 25 G C 1.973 176.914 174.900 0.068 0.000 1.168 25 G CA 1.302 46.475 45.100 0.121 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.551 26 A N 0.524 123.385 122.820 0.068 0.000 1.930 26 A HA 0.005 4.328 4.320 0.004 0.000 0.217 26 A C 2.153 179.766 177.584 0.049 0.000 1.175 26 A CA 1.978 54.050 52.037 0.058 0.000 0.627 26 A CB -0.424 18.605 19.000 0.048 0.000 0.815 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.040 120.199 120.200 0.066 0.000 2.077 27 E HA -0.119 4.233 4.350 0.004 0.000 0.193 27 E C 2.132 178.743 176.600 0.018 0.000 0.989 27 E CA 1.010 57.447 56.400 0.061 0.000 0.800 27 E CB -0.259 29.493 29.700 0.086 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.452 28 A N 1.123 123.950 122.820 0.012 0.000 1.902 28 A HA -0.168 4.155 4.320 0.004 0.000 0.217 28 A C 2.209 179.730 177.584 -0.104 0.000 1.181 28 A CA 1.243 53.265 52.037 -0.026 0.000 0.623 28 A CB -0.713 18.294 19.000 0.011 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.832 120.305 121.223 -0.142 0.000 2.012 29 L HA -0.241 4.101 4.340 0.004 0.000 0.210 29 L C 2.712 179.319 176.870 -0.438 0.000 1.073 29 L CA 2.008 56.618 54.840 -0.384 0.000 0.748 29 L CB -0.546 41.372 42.059 -0.235 0.000 0.891 29 L HN 0.600 nan 8.230 nan 0.000 0.431 30 E N 0.349 120.500 120.200 -0.082 0.000 2.077 30 E HA -0.245 4.108 4.350 0.004 0.000 0.193 30 E C 2.363 178.978 176.600 0.025 0.000 0.989 30 E CA 1.144 57.591 56.400 0.079 0.000 0.800 30 E CB 0.088 29.866 29.700 0.130 0.000 0.746 30 E HN 0.369 nan 8.360 nan 0.000 0.452 31 R N -0.029 120.454 120.500 -0.029 0.000 2.096 31 R HA -0.126 4.217 4.340 0.004 0.000 0.235 31 R C 2.536 178.810 176.300 -0.044 0.000 1.127 31 R CA 1.714 57.792 56.100 -0.037 0.000 0.968 31 R CB -0.304 29.968 30.300 -0.046 0.000 0.861 31 R HN 0.341 nan 8.270 nan 0.000 0.440 32 M N -0.044 119.504 119.600 -0.087 0.000 2.132 32 M HA -0.140 4.342 4.480 0.004 0.000 0.263 32 M C 1.288 177.612 176.300 0.040 0.000 1.065 32 M CA 1.736 57.034 55.300 -0.003 0.000 1.122 32 M CB 0.010 32.510 32.600 -0.166 0.000 1.365 32 M HN 0.014 nan 8.290 nan 0.000 0.411 33 F N 0.710 120.696 119.950 0.060 0.000 2.171 33 F HA -0.136 4.393 4.527 0.004 0.000 0.300 33 F C 2.055 177.866 175.800 0.018 0.000 1.090 33 F CA 1.159 59.183 58.000 0.039 0.000 1.293 33 F CB -1.004 37.990 39.000 -0.009 0.000 1.013 33 F HN 0.154 nan 8.300 nan 0.000 0.486 34 L N -1.576 119.735 121.223 0.148 0.000 2.095 34 L HA -0.112 4.231 4.340 0.004 0.000 0.204 34 L C 2.393 179.220 176.870 -0.072 0.000 1.080 34 L CA 0.982 55.847 54.840 0.042 0.000 0.759 34 L CB -0.684 41.387 42.059 0.020 0.000 0.914 34 L HN -0.013 nan 8.230 nan 0.000 0.439 35 S N -0.697 114.878 115.700 -0.208 0.000 2.395 35 S HA 0.044 4.516 4.470 0.004 0.000 0.225 35 S C 0.305 174.467 174.600 -0.729 0.000 1.027 35 S CA 0.825 58.684 58.200 -0.569 0.000 0.965 35 S CB 0.060 62.717 63.200 -0.905 0.000 0.812 35 S HN 0.184 nan 8.310 nan 0.000 0.482 36 F N 0.669 120.669 119.950 0.084 0.000 2.531 36 F HA 0.407 4.937 4.527 0.004 0.000 0.333 36 F C -2.366 173.510 175.800 0.127 0.000 1.292 36 F CA -2.536 55.518 58.000 0.090 0.000 1.184 36 F CB 0.899 39.947 39.000 0.081 0.000 1.426 36 F HN -0.045 nan 8.300 nan 0.000 0.559 37 P HA -0.158 nan 4.420 nan 0.000 0.221 37 P C 1.809 179.224 177.300 0.193 0.000 1.145 37 P CA 1.555 64.765 63.100 0.183 0.000 0.795 37 P CB -0.103 31.661 31.700 0.107 0.000 0.775 38 T N -3.578 111.095 114.554 0.199 0.000 2.881 38 T HA -0.175 4.178 4.350 0.004 0.000 0.270 38 T C 1.719 176.555 174.700 0.227 0.000 1.068 38 T CA 1.925 64.124 62.100 0.166 0.000 1.131 38 T CB -1.826 67.129 68.868 0.144 0.000 0.871 38 T HN 0.243 nan 8.240 nan 0.000 0.479 39 T N 0.395 115.149 114.554 0.334 0.000 2.929 39 T HA -0.022 4.330 4.350 0.004 0.000 0.271 39 T C 1.764 176.810 174.700 0.577 0.000 1.085 39 T CA 0.814 63.203 62.100 0.481 0.000 1.125 39 T CB -0.528 68.599 68.868 0.432 0.000 0.874 39 T HN 0.505 nan 8.240 nan 0.000 0.494 40 K N 1.358 121.986 120.400 0.380 0.000 2.362 40 K HA -0.049 4.274 4.320 0.004 0.000 0.200 40 K C 2.599 179.274 176.600 0.124 0.000 1.046 40 K CA 1.468 57.865 56.287 0.184 0.000 0.952 40 K CB -0.527 31.978 32.500 0.008 0.000 0.753 40 K HN 0.698 nan 8.250 nan 0.000 0.466 41 T N -1.477 113.096 114.554 0.031 0.000 2.897 41 T HA -0.176 4.176 4.350 0.004 0.000 0.271 41 T C 1.486 176.005 174.700 -0.301 0.000 1.084 41 T CA 0.971 62.963 62.100 -0.181 0.000 1.123 41 T CB -0.343 68.327 68.868 -0.330 0.000 0.865 41 T HN 0.209 nan 8.240 nan 0.000 0.496 42 Y N 0.018 120.333 120.300 0.025 0.000 2.511 42 Y HA 0.415 4.967 4.550 0.004 0.000 0.279 42 Y C 0.476 176.067 175.900 -0.515 0.000 1.157 42 Y CA -0.848 57.109 58.100 -0.239 0.000 1.300 42 Y CB 0.054 38.316 38.460 -0.330 0.000 1.052 42 Y HN 0.250 nan 8.280 nan 0.000 0.529 43 F N 0.347 120.271 119.950 -0.043 0.000 2.679 43 F HA 0.354 4.884 4.527 0.005 0.000 0.354 43 F C -1.822 173.929 175.800 -0.082 0.000 1.423 43 F CA -2.269 55.583 58.000 -0.246 0.000 1.141 43 F CB 0.543 39.138 39.000 -0.675 0.000 1.168 43 F HN -0.120 nan 8.300 nan 0.000 0.530 44 P HA -0.165 nan 4.420 nan 0.000 0.226 44 P C 1.092 178.524 177.300 0.220 0.000 1.153 44 P CA 1.489 64.681 63.100 0.153 0.000 0.777 44 P CB -0.115 31.640 31.700 0.091 0.000 0.794 45 H N -3.020 116.133 119.070 0.138 0.000 2.539 45 H HA 0.209 4.767 4.556 0.004 0.000 0.269 45 H C 0.013 175.521 175.328 0.301 0.000 0.980 45 H CA -0.671 55.489 56.048 0.185 0.000 1.152 45 H CB -0.787 29.079 29.762 0.174 0.000 1.407 45 H HN -0.012 nan 8.280 nan 0.000 0.564 46 F N 2.415 122.197 119.950 -0.279 0.000 2.399 46 F HA 0.209 4.738 4.527 0.004 0.000 0.334 46 F C 0.577 176.291 175.800 -0.143 0.000 1.097 46 F CA -1.491 56.362 58.000 -0.244 0.000 1.076 46 F CB 1.189 40.032 39.000 -0.262 0.000 1.162 46 F HN -0.009 nan 8.300 nan 0.000 0.495 47 D N 3.565 123.949 120.400 -0.026 0.000 2.339 47 D HA 0.120 4.763 4.640 0.004 0.000 0.256 47 D C 0.294 176.582 176.300 -0.020 0.000 1.214 47 D CA 0.303 54.284 54.000 -0.031 0.000 0.877 47 D CB 0.615 41.379 40.800 -0.059 0.000 1.111 47 D HN 0.527 nan 8.370 nan 0.000 0.478 48 L N 2.711 123.910 121.223 -0.040 0.000 2.728 48 L HA 0.099 4.442 4.340 0.004 0.000 0.238 48 L C 1.034 177.902 176.870 -0.004 0.000 1.143 48 L CA -0.325 54.466 54.840 -0.082 0.000 0.937 48 L CB -0.121 41.766 42.059 -0.288 0.000 1.225 48 L HN 0.305 nan 8.230 nan 0.000 0.507 49 S N -1.707 114.000 115.700 0.013 0.000 2.584 49 S HA 0.016 4.489 4.470 0.004 0.000 0.270 49 S C 0.099 174.750 174.600 0.084 0.000 1.346 49 S CA -0.453 57.778 58.200 0.053 0.000 1.018 49 S CB 0.404 63.629 63.200 0.041 0.000 0.899 49 S HN 0.344 nan 8.310 nan 0.000 0.542 50 H N 1.003 120.092 119.070 0.032 0.000 3.125 50 H HA 0.355 4.914 4.556 0.005 0.000 0.310 50 H C 1.615 176.960 175.328 0.029 0.000 0.980 50 H CA 1.663 57.733 56.048 0.037 0.000 1.422 50 H CB -0.366 29.413 29.762 0.028 0.000 1.432 50 H HN 1.229 nan 8.280 nan 0.000 0.577 51 G N 3.252 111.792 108.800 -0.433 0.000 2.159 51 G HA2 -0.334 3.628 3.960 0.004 0.000 0.256 51 G HA3 -0.334 3.628 3.960 0.004 0.000 0.256 51 G C 0.413 175.246 174.900 -0.112 0.000 0.977 51 G CA 0.464 45.395 45.100 -0.281 0.000 0.652 51 G HN 1.107 nan 8.290 nan 0.000 0.531 52 S N 0.007 115.664 115.700 -0.072 0.000 2.568 52 S HA 0.615 5.088 4.470 0.004 0.000 0.282 52 S C 1.818 176.380 174.600 -0.065 0.000 1.338 52 S CA 0.588 58.755 58.200 -0.056 0.000 1.045 52 S CB 1.620 64.792 63.200 -0.048 0.000 0.873 52 S HN 1.769 nan 8.310 nan 0.000 0.516 53 A N 2.848 125.621 122.820 -0.078 0.000 1.933 53 A HA -0.109 4.213 4.320 0.004 0.000 0.218 53 A C 2.323 179.842 177.584 -0.109 0.000 1.175 53 A CA 1.679 53.669 52.037 -0.078 0.000 0.628 53 A CB -0.950 18.006 19.000 -0.075 0.000 0.814 53 A HN 0.954 nan 8.150 nan 0.000 0.444 54 Q N -0.654 119.015 119.800 -0.219 0.000 2.079 54 Q HA -0.096 4.247 4.340 0.004 0.000 0.200 54 Q C 2.106 178.023 176.000 -0.138 0.000 0.974 54 Q CA 1.593 57.137 55.803 -0.431 0.000 0.840 54 Q CB -0.268 27.829 28.738 -1.069 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.430 55 V N 1.237 121.162 119.914 0.019 0.000 2.427 55 V HA -0.259 3.864 4.120 0.004 0.000 0.248 55 V C 2.241 178.428 176.094 0.156 0.000 1.051 55 V CA 1.798 64.225 62.300 0.212 0.000 1.048 55 V CB -0.492 31.446 31.823 0.191 0.000 0.666 55 V HN 0.325 nan 8.190 nan 0.000 0.456 56 K N 0.441 120.878 120.400 0.062 0.000 2.026 56 K HA -0.152 4.171 4.320 0.004 0.000 0.208 56 K C 2.171 178.813 176.600 0.070 0.000 1.048 56 K CA 1.779 58.092 56.287 0.043 0.000 0.929 56 K CB -0.626 31.875 32.500 0.001 0.000 0.713 56 K HN 0.463 nan 8.250 nan 0.000 0.439 57 G N -0.128 108.717 108.800 0.075 0.000 2.421 57 G HA2 -0.306 3.657 3.960 0.004 0.000 0.216 57 G HA3 -0.306 3.657 3.960 0.004 0.000 0.216 57 G C 1.381 176.394 174.900 0.188 0.000 1.171 57 G CA 1.311 46.472 45.100 0.102 0.000 0.775 57 G HN 0.471 nan 8.290 nan 0.000 0.543 58 H N 0.828 120.004 119.070 0.177 0.000 2.353 58 H HA 0.019 4.578 4.556 0.004 0.000 0.300 58 H C 2.679 178.119 175.328 0.186 0.000 1.090 58 H CA 1.793 57.995 56.048 0.256 0.000 1.327 58 H CB -0.592 29.434 29.762 0.440 0.000 1.383 58 H HN 0.227 nan 8.280 nan 0.000 0.508 59 G N 0.581 109.429 108.800 0.079 0.000 2.418 59 G HA2 -0.300 3.662 3.960 0.004 0.000 0.217 59 G HA3 -0.300 3.662 3.960 0.004 0.000 0.217 59 G C 1.737 176.646 174.900 0.015 0.000 1.158 59 G CA 0.754 45.860 45.100 0.011 0.000 0.771 59 G HN 0.407 nan 8.290 nan 0.000 0.545 60 K N 0.650 121.073 120.400 0.038 0.000 2.063 60 K HA -0.105 4.217 4.320 0.004 0.000 0.208 60 K C 2.477 179.106 176.600 0.048 0.000 1.048 60 K CA 1.372 57.684 56.287 0.042 0.000 0.928 60 K CB -0.210 32.315 32.500 0.041 0.000 0.713 60 K HN 0.233 nan 8.250 nan 0.000 0.442 61 K N 0.226 120.650 120.400 0.041 0.000 2.057 61 K HA -0.102 4.221 4.320 0.004 0.000 0.207 61 K C 2.089 178.705 176.600 0.027 0.000 1.049 61 K CA 1.337 57.654 56.287 0.051 0.000 0.931 61 K CB -0.080 32.478 32.500 0.096 0.000 0.714 61 K HN -0.016 nan 8.250 nan 0.000 0.440 62 V N 1.488 121.368 119.914 -0.058 0.000 2.295 62 V HA -0.279 3.844 4.120 0.004 0.000 0.246 62 V C 2.389 178.526 176.094 0.072 0.000 1.049 62 V CA 2.094 64.376 62.300 -0.028 0.000 1.024 62 V CB -0.725 31.032 31.823 -0.110 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.061 122.832 122.820 0.121 0.000 1.908 63 A HA -0.269 4.053 4.320 0.004 0.000 0.218 63 A C 1.978 179.719 177.584 0.261 0.000 1.181 63 A CA 2.153 54.347 52.037 0.262 0.000 0.627 63 A CB -0.678 18.456 19.000 0.224 0.000 0.818 63 A HN 0.545 nan 8.150 nan 0.000 0.445 64 D N -0.065 120.432 120.400 0.162 0.000 2.178 64 D HA -0.007 4.635 4.640 0.004 0.000 0.202 64 D C 2.173 178.548 176.300 0.125 0.000 0.974 64 D CA 1.367 55.454 54.000 0.144 0.000 0.841 64 D CB -0.383 40.478 40.800 0.100 0.000 0.953 64 D HN 0.436 nan 8.370 nan 0.000 0.478 65 A N 0.492 123.371 122.820 0.097 0.000 1.930 65 A HA -0.098 4.225 4.320 0.004 0.000 0.217 65 A C 2.331 179.941 177.584 0.043 0.000 1.175 65 A CA 0.798 52.876 52.037 0.069 0.000 0.627 65 A CB -0.681 18.355 19.000 0.060 0.000 0.815 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 L N -0.834 120.402 121.223 0.021 0.000 2.093 66 L HA -0.149 4.194 4.340 0.004 0.000 0.208 66 L C 2.765 179.544 176.870 -0.151 0.000 1.085 66 L CA 1.678 56.448 54.840 -0.117 0.000 0.755 66 L CB -0.911 40.955 42.059 -0.321 0.000 0.904 66 L HN 0.322 nan 8.230 nan 0.000 0.435 67 T N -0.627 113.973 114.554 0.077 0.000 2.746 67 T HA -0.208 4.145 4.350 0.004 0.000 0.267 67 T C 1.696 176.473 174.700 0.127 0.000 1.039 67 T CA 1.837 64.056 62.100 0.199 0.000 1.142 67 T CB -0.335 68.746 68.868 0.355 0.000 0.866 67 T HN 0.289 nan 8.240 nan 0.000 0.444 68 N N 1.212 119.994 118.700 0.136 0.000 2.120 68 N HA -0.059 4.683 4.740 0.004 0.000 0.188 68 N C 1.889 177.534 175.510 0.226 0.000 1.024 68 N CA 1.439 54.602 53.050 0.187 0.000 0.852 68 N CB -0.407 38.161 38.487 0.136 0.000 1.003 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.142 122.761 122.820 0.138 0.000 1.902 69 A HA -0.081 4.242 4.320 0.004 0.000 0.217 69 A C 2.396 180.109 177.584 0.215 0.000 1.181 69 A CA 1.622 53.760 52.037 0.168 0.000 0.623 69 A CB -0.901 18.170 19.000 0.118 0.000 0.818 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N -0.092 119.883 119.914 0.101 0.000 2.295 70 V HA -0.261 3.861 4.120 0.004 0.000 0.246 70 V C 3.033 179.118 176.094 -0.015 0.000 1.049 70 V CA 1.953 64.217 62.300 -0.060 0.000 1.024 70 V CB -1.269 30.421 31.823 -0.221 0.000 0.648 70 V HN 0.610 nan 8.190 nan 0.000 0.447 71 A N -0.895 121.927 122.820 0.003 0.000 2.019 71 A HA -0.207 4.116 4.320 0.004 0.000 0.219 71 A C 1.547 178.946 177.584 -0.309 0.000 1.164 71 A CA 1.768 53.729 52.037 -0.127 0.000 0.644 71 A CB -0.594 18.331 19.000 -0.125 0.000 0.805 71 A HN 0.774 nan 8.150 nan 0.000 0.449 72 H N -2.288 116.803 119.070 0.035 0.000 2.505 72 H HA 0.311 4.870 4.556 0.004 0.000 0.260 72 H C 1.037 176.392 175.328 0.044 0.000 1.168 72 H CA 0.054 56.123 56.048 0.034 0.000 0.945 72 H CB 0.571 30.351 29.762 0.030 0.000 1.800 72 H HN 0.129 nan 8.280 nan 0.000 0.586 73 V N 0.187 120.165 119.914 0.107 0.000 2.720 73 V HA -0.217 3.905 4.120 0.004 0.000 0.256 73 V C 1.151 177.298 176.094 0.089 0.000 1.082 73 V CA 1.994 64.365 62.300 0.119 0.000 1.101 73 V CB 0.026 31.896 31.823 0.080 0.000 0.693 73 V HN 0.532 nan 8.190 nan 0.000 0.479 74 D N -0.257 120.183 120.400 0.067 0.000 2.269 74 D HA -0.006 4.636 4.640 0.004 0.000 0.208 74 D C 0.773 177.105 176.300 0.053 0.000 0.963 74 D CA 1.037 55.068 54.000 0.050 0.000 0.864 74 D CB 0.051 40.873 40.800 0.037 0.000 0.936 74 D HN 0.485 nan 8.370 nan 0.000 0.505 75 D N -0.433 120.012 120.400 0.075 0.000 2.714 75 D HA 0.147 4.789 4.640 0.004 0.000 0.264 75 D C 1.013 177.343 176.300 0.050 0.000 1.231 75 D CA -0.128 53.905 54.000 0.055 0.000 0.802 75 D CB 0.135 40.967 40.800 0.052 0.000 1.319 75 D HN -0.146 nan 8.370 nan 0.000 0.528 76 M N 0.364 119.985 119.600 0.036 0.000 2.200 76 M HA 0.017 4.499 4.480 0.004 0.000 0.265 76 M C -0.832 175.453 176.300 -0.025 0.000 1.066 76 M CA 1.164 56.471 55.300 0.011 0.000 1.127 76 M CB -1.024 31.571 32.600 -0.009 0.000 1.379 76 M HN 0.133 nan 8.290 nan 0.000 0.420 77 P HA -0.140 nan 4.420 nan 0.000 0.216 77 P C 0.528 177.810 177.300 -0.030 0.000 1.153 77 P CA 1.518 64.597 63.100 -0.035 0.000 0.858 77 P CB -0.216 31.467 31.700 -0.028 0.000 0.789 78 N N -0.916 117.769 118.700 -0.025 0.000 2.250 78 N HA -0.034 4.709 4.740 0.004 0.000 0.181 78 N C 1.774 177.247 175.510 -0.062 0.000 1.017 78 N CA 0.976 54.007 53.050 -0.032 0.000 0.866 78 N CB -0.598 37.877 38.487 -0.020 0.000 0.985 78 N HN 0.010 nan 8.380 nan 0.000 0.429 79 A N 0.506 123.273 122.820 -0.088 0.000 1.972 79 A HA -0.017 4.305 4.320 0.004 0.000 0.219 79 A C 1.678 179.202 177.584 -0.099 0.000 1.169 79 A CA 1.085 53.023 52.037 -0.166 0.000 0.635 79 A CB -0.382 18.492 19.000 -0.209 0.000 0.810 79 A HN 0.227 nan 8.150 nan 0.000 0.446 80 L N -0.757 120.431 121.223 -0.058 0.000 2.700 80 L HA 0.129 4.472 4.340 0.004 0.000 0.234 80 L C 2.185 179.043 176.870 -0.019 0.000 1.156 80 L CA 0.331 55.149 54.840 -0.037 0.000 0.946 80 L CB 0.180 42.209 42.059 -0.050 0.000 1.216 80 L HN 0.388 nan 8.230 nan 0.000 0.493 81 S N 0.737 116.425 115.700 -0.020 0.000 2.370 81 S HA -0.220 4.252 4.470 0.004 0.000 0.226 81 S C 2.223 176.834 174.600 0.018 0.000 1.033 81 S CA 1.671 59.869 58.200 -0.004 0.000 1.011 81 S CB 0.113 63.309 63.200 -0.006 0.000 0.852 81 S HN 0.524 nan 8.310 nan 0.000 0.457 82 A N 0.881 123.714 122.820 0.021 0.000 1.933 82 A HA 0.022 4.345 4.320 0.004 0.000 0.218 82 A C 2.104 179.727 177.584 0.066 0.000 1.175 82 A CA 1.478 53.538 52.037 0.040 0.000 0.628 82 A CB -0.753 18.266 19.000 0.032 0.000 0.814 82 A HN 0.531 nan 8.150 nan 0.000 0.444 83 L N 0.705 121.975 121.223 0.079 0.000 2.109 83 L HA -0.098 4.245 4.340 0.004 0.000 0.207 83 L C 2.831 179.825 176.870 0.207 0.000 1.086 83 L CA 2.413 57.346 54.840 0.156 0.000 0.760 83 L CB -0.554 41.588 42.059 0.139 0.000 0.910 83 L HN 0.536 nan 8.230 nan 0.000 0.437 84 S N -1.776 113.978 115.700 0.089 0.000 2.383 84 S HA -0.163 4.309 4.470 0.004 0.000 0.227 84 S C 1.716 176.331 174.600 0.025 0.000 1.026 84 S CA 1.052 59.284 58.200 0.054 0.000 0.981 84 S CB -0.633 62.561 63.200 -0.011 0.000 0.818 84 S HN 0.422 nan 8.310 nan 0.000 0.472 85 D N 1.679 122.092 120.400 0.022 0.000 2.097 85 D HA -0.039 4.604 4.640 0.004 0.000 0.195 85 D C 1.890 178.181 176.300 -0.015 0.000 0.989 85 D CA 0.975 54.980 54.000 0.008 0.000 0.827 85 D CB -0.595 40.274 40.800 0.115 0.000 0.966 85 D HN 0.360 nan 8.370 nan 0.000 0.456 86 L N 0.375 121.621 121.223 0.038 0.000 2.017 86 L HA -0.188 4.155 4.340 0.004 0.000 0.208 86 L C 2.000 178.812 176.870 -0.097 0.000 1.073 86 L CA 1.942 56.773 54.840 -0.015 0.000 0.745 86 L CB -0.534 41.514 42.059 -0.018 0.000 0.894 86 L HN 0.058 nan 8.230 nan 0.000 0.432 87 H N -0.907 118.151 119.070 -0.021 0.000 2.389 87 H HA 0.064 4.623 4.556 0.004 0.000 0.299 87 H C 2.154 177.308 175.328 -0.290 0.000 1.081 87 H CA 1.368 57.424 56.048 0.012 0.000 1.345 87 H CB -0.346 29.566 29.762 0.250 0.000 1.393 87 H HN 0.491 nan 8.280 nan 0.000 0.520 88 A N 0.298 122.885 122.820 -0.387 0.000 1.898 88 A HA -0.156 4.166 4.320 0.004 0.000 0.216 88 A C 1.482 178.654 177.584 -0.687 0.000 1.181 88 A CA 1.644 53.121 52.037 -0.933 0.000 0.620 88 A CB -0.179 18.322 19.000 -0.831 0.000 0.819 88 A HN 0.454 nan 8.150 nan 0.000 0.442 89 H N -1.920 117.024 119.070 -0.210 0.000 2.604 89 H HA 0.198 4.757 4.556 0.005 0.000 0.273 89 H C 1.776 177.031 175.328 -0.121 0.000 0.971 89 H CA 1.267 57.228 56.048 -0.145 0.000 1.249 89 H CB 0.344 30.052 29.762 -0.090 0.000 1.449 89 H HN 0.573 nan 8.280 nan 0.000 0.512 90 K N 0.614 120.992 120.400 -0.036 0.000 2.324 90 K HA 0.141 4.464 4.320 0.004 0.000 0.222 90 K C 1.923 178.472 176.600 -0.086 0.000 1.107 90 K CA 0.035 56.291 56.287 -0.052 0.000 0.873 90 K CB 0.270 32.740 32.500 -0.049 0.000 1.270 90 K HN -0.044 nan 8.250 nan 0.000 0.456 91 L N 1.062 122.208 121.223 -0.128 0.000 2.017 91 L HA -0.018 4.324 4.340 0.004 0.000 0.208 91 L C 0.623 177.463 176.870 -0.049 0.000 1.073 91 L CA 1.133 55.897 54.840 -0.126 0.000 0.745 91 L CB -0.410 41.507 42.059 -0.236 0.000 0.894 91 L HN 0.319 nan 8.230 nan 0.000 0.432 92 R N -0.902 119.556 120.500 -0.070 0.000 3.525 92 R HA -0.133 4.209 4.340 0.004 0.000 0.276 92 R C -0.504 175.899 176.300 0.171 0.000 1.116 92 R CA -0.111 55.971 56.100 -0.030 0.000 0.745 92 R CB -2.304 27.975 30.300 -0.034 0.000 1.185 92 R HN 0.110 nan 8.270 nan 0.000 0.454 93 V N 1.455 121.459 119.914 0.150 0.000 2.529 93 V HA -0.041 4.082 4.120 0.004 0.000 0.292 93 V C 1.259 177.473 176.094 0.200 0.000 1.028 93 V CA 0.136 62.358 62.300 -0.129 0.000 1.074 93 V CB 0.917 32.518 31.823 -0.371 0.000 0.958 93 V HN 0.181 nan 8.190 nan 0.000 0.481 94 D N 7.020 127.523 120.400 0.170 0.000 2.493 94 D HA 0.021 4.664 4.640 0.004 0.000 0.240 94 D C -1.434 174.954 176.300 0.147 0.000 1.142 94 D CA -1.140 52.986 54.000 0.210 0.000 0.872 94 D CB 1.779 42.706 40.800 0.213 0.000 1.173 94 D HN 0.283 nan 8.370 nan 0.000 0.467 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.549 178.914 177.300 0.107 0.000 1.148 95 P CA 1.030 64.123 63.100 -0.013 0.000 0.834 95 P CB -0.009 31.540 31.700 -0.251 0.000 0.783 96 V N -2.631 117.316 119.914 0.054 0.000 2.688 96 V HA -0.265 3.858 4.120 0.004 0.000 0.256 96 V C 1.539 177.638 176.094 0.008 0.000 1.084 96 V CA 2.181 64.496 62.300 0.024 0.000 1.103 96 V CB -1.913 29.916 31.823 0.012 0.000 0.688 96 V HN 0.065 nan 8.190 nan 0.000 0.480 97 N N 0.152 118.856 118.700 0.007 0.000 2.409 97 N HA 0.099 4.842 4.740 0.004 0.000 0.179 97 N C 1.371 176.772 175.510 -0.181 0.000 1.032 97 N CA 1.279 54.262 53.050 -0.112 0.000 0.898 97 N CB -0.368 38.008 38.487 -0.184 0.000 0.971 97 N HN 0.550 nan 8.380 nan 0.000 0.441 98 F N 1.347 121.226 119.950 -0.119 0.000 2.186 98 F HA -0.028 4.502 4.527 0.004 0.000 0.299 98 F C 2.025 177.762 175.800 -0.105 0.000 1.090 98 F CA 0.948 58.875 58.000 -0.121 0.000 1.307 98 F CB -0.130 38.774 39.000 -0.160 0.000 1.019 98 F HN -0.075 nan 8.300 nan 0.000 0.489 99 K N 0.225 120.653 120.400 0.047 0.000 2.147 99 K HA -0.117 4.206 4.320 0.004 0.000 0.205 99 K C 1.924 178.486 176.600 -0.063 0.000 1.049 99 K CA 1.051 57.329 56.287 -0.014 0.000 0.936 99 K CB -0.273 32.198 32.500 -0.049 0.000 0.722 99 K HN 0.303 nan 8.250 nan 0.000 0.446 100 L N 0.117 121.246 121.223 -0.157 0.000 2.044 100 L HA -0.132 4.210 4.340 0.004 0.000 0.205 100 L C 2.298 179.137 176.870 -0.051 0.000 1.075 100 L CA 0.426 55.099 54.840 -0.278 0.000 0.747 100 L CB -0.436 41.330 42.059 -0.489 0.000 0.903 100 L HN 0.134 nan 8.230 nan 0.000 0.435 101 L N -0.328 120.860 121.223 -0.059 0.000 2.046 101 L HA -0.157 4.186 4.340 0.004 0.000 0.208 101 L C 2.601 179.485 176.870 0.024 0.000 1.077 101 L CA 1.682 56.505 54.840 -0.029 0.000 0.747 101 L CB -0.514 41.495 42.059 -0.084 0.000 0.896 101 L HN 0.087 nan 8.230 nan 0.000 0.432 102 S N -1.285 114.439 115.700 0.040 0.000 2.359 102 S HA -0.297 4.175 4.470 0.004 0.000 0.224 102 S C 1.954 176.625 174.600 0.117 0.000 1.035 102 S CA 1.545 59.788 58.200 0.071 0.000 1.018 102 S CB -0.650 62.589 63.200 0.064 0.000 0.876 102 S HN 0.770 nan 8.310 nan 0.000 0.448 103 H N 0.478 119.575 119.070 0.045 0.000 2.352 103 H HA -0.076 4.482 4.556 0.003 0.000 0.299 103 H C 2.094 177.473 175.328 0.086 0.000 1.097 103 H CA 1.820 57.916 56.048 0.080 0.000 1.311 103 H CB -0.704 29.110 29.762 0.087 0.000 1.377 103 H HN 0.378 nan 8.280 nan 0.000 0.504 104 C N -0.024 119.286 119.300 0.016 0.000 2.435 104 C HA -0.010 4.452 4.460 0.004 0.000 0.279 104 C C 2.914 177.864 174.990 -0.068 0.000 1.321 104 C CA 0.636 59.619 59.018 -0.058 0.000 1.752 104 C CB -1.089 26.677 27.740 0.044 0.000 1.959 104 C HN 0.550 nan 8.230 nan 0.000 0.500 105 L N 0.170 121.391 121.223 -0.004 0.000 2.017 105 L HA -0.163 4.180 4.340 0.004 0.000 0.208 105 L C 2.597 179.477 176.870 0.017 0.000 1.073 105 L CA 1.387 56.254 54.840 0.046 0.000 0.745 105 L CB -0.578 41.547 42.059 0.110 0.000 0.894 105 L HN 0.355 nan 8.230 nan 0.000 0.432 106 L N -0.961 120.261 121.223 -0.002 0.000 2.012 106 L HA -0.241 4.101 4.340 0.004 0.000 0.210 106 L C 2.548 179.250 176.870 -0.279 0.000 1.073 106 L CA 1.159 55.973 54.840 -0.043 0.000 0.748 106 L CB -0.560 41.525 42.059 0.044 0.000 0.891 106 L HN 0.095 nan 8.230 nan 0.000 0.431 107 V N -0.614 119.111 119.914 -0.315 0.000 2.343 107 V HA -0.291 3.832 4.120 0.004 0.000 0.247 107 V C 2.547 178.448 176.094 -0.321 0.000 1.051 107 V CA 2.312 64.399 62.300 -0.354 0.000 1.036 107 V CB -0.736 30.883 31.823 -0.341 0.000 0.654 107 V HN 0.497 nan 8.190 nan 0.000 0.451 108 T N 0.533 114.951 114.554 -0.228 0.000 2.684 108 T HA -0.169 4.184 4.350 0.004 0.000 0.267 108 T C 1.885 176.432 174.700 -0.256 0.000 1.036 108 T CA 1.712 63.698 62.100 -0.189 0.000 1.148 108 T CB -0.338 68.469 68.868 -0.102 0.000 0.863 108 T HN 0.309 nan 8.240 nan 0.000 0.436 109 L N 0.776 121.852 121.223 -0.244 0.000 2.046 109 L HA -0.111 4.231 4.340 0.004 0.000 0.208 109 L C 3.042 179.633 176.870 -0.465 0.000 1.077 109 L CA 1.275 55.969 54.840 -0.243 0.000 0.747 109 L CB -0.694 41.341 42.059 -0.040 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N -0.011 122.286 122.820 -0.870 0.000 1.933 110 A HA -0.157 4.165 4.320 0.004 0.000 0.218 110 A C 2.445 179.736 177.584 -0.487 0.000 1.175 110 A CA 1.728 53.145 52.037 -1.034 0.000 0.628 110 A CB -0.649 17.646 19.000 -1.174 0.000 0.814 110 A HN 0.411 nan 8.150 nan 0.000 0.444 111 A N -2.288 120.274 122.820 -0.430 0.000 2.119 111 A HA -0.037 4.286 4.320 0.004 0.000 0.216 111 A C 1.802 179.074 177.584 -0.521 0.000 1.152 111 A CA 1.193 52.977 52.037 -0.423 0.000 0.708 111 A CB -0.507 18.227 19.000 -0.443 0.000 0.805 111 A HN 0.656 nan 8.150 nan 0.000 0.460 112 H N -1.791 117.081 119.070 -0.331 0.000 2.874 112 H HA 0.342 4.901 4.556 0.006 0.000 0.264 112 H C -0.349 174.890 175.328 -0.147 0.000 1.007 112 H CA 0.193 56.065 56.048 -0.293 0.000 1.207 112 H CB 0.555 29.960 29.762 -0.595 0.000 1.487 112 H HN 0.293 nan 8.280 nan 0.000 0.505 113 L N 3.186 124.385 121.223 -0.041 0.000 2.581 113 L HA 0.209 4.552 4.340 0.004 0.000 0.241 113 L C -1.539 175.361 176.870 0.050 0.000 1.265 113 L CA -1.334 53.527 54.840 0.035 0.000 0.954 113 L CB 1.602 43.717 42.059 0.093 0.000 1.269 113 L HN -0.061 nan 8.230 nan 0.000 0.475 114 P HA -0.200 nan 4.420 nan 0.000 0.215 114 P C 1.333 178.671 177.300 0.064 0.000 1.153 114 P CA 1.437 64.555 63.100 0.031 0.000 0.853 114 P CB 0.531 32.234 31.700 0.005 0.000 0.788 115 A N -0.228 122.628 122.820 0.060 0.000 1.935 115 A HA -0.097 4.226 4.320 0.004 0.000 0.214 115 A C 2.289 179.920 177.584 0.078 0.000 1.178 115 A CA 1.424 53.497 52.037 0.059 0.000 0.640 115 A CB -0.965 18.061 19.000 0.043 0.000 0.825 115 A HN 0.152 nan 8.150 nan 0.000 0.447 116 E N -1.129 119.131 120.200 0.100 0.000 2.216 116 E HA -0.002 4.351 4.350 0.004 0.000 0.192 116 E C 0.302 176.993 176.600 0.152 0.000 0.988 116 E CA 0.151 56.618 56.400 0.111 0.000 0.834 116 E CB -0.254 29.513 29.700 0.111 0.000 0.772 116 E HN 0.393 nan 8.360 nan 0.000 0.479 117 F N 2.508 122.473 119.950 0.026 0.000 2.666 117 F HA 0.146 4.674 4.527 0.001 0.000 0.362 117 F C 0.133 175.961 175.800 0.048 0.000 1.190 117 F CA -0.116 57.901 58.000 0.028 0.000 1.328 117 F CB -0.730 38.264 39.000 -0.009 0.000 1.682 117 F HN -0.148 nan 8.300 nan 0.000 0.623 118 T N 0.406 114.910 114.554 -0.084 0.000 2.788 118 T HA 0.217 4.570 4.350 0.004 0.000 0.287 118 T C -1.447 173.147 174.700 -0.176 0.000 1.007 118 T CA -1.459 60.591 62.100 -0.083 0.000 1.005 118 T CB 1.063 69.908 68.868 -0.039 0.000 1.012 118 T HN 0.092 nan 8.240 nan 0.000 0.530 119 P HA -0.083 nan 4.420 nan 0.000 0.215 119 P C 1.717 178.947 177.300 -0.118 0.000 1.157 119 P CA 1.712 64.751 63.100 -0.103 0.000 0.874 119 P CB -0.361 31.301 31.700 -0.063 0.000 0.790 120 A N -0.815 121.954 122.820 -0.085 0.000 1.902 120 A HA -0.152 4.170 4.320 0.004 0.000 0.217 120 A C 2.334 179.878 177.584 -0.065 0.000 1.181 120 A CA 1.805 53.803 52.037 -0.065 0.000 0.623 120 A CB -1.653 17.322 19.000 -0.042 0.000 0.818 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.554 119.307 119.914 -0.088 0.000 2.358 121 V HA -0.281 3.842 4.120 0.004 0.000 0.246 121 V C 2.370 178.404 176.094 -0.101 0.000 1.047 121 V CA 2.197 64.451 62.300 -0.077 0.000 1.035 121 V CB -1.095 30.691 31.823 -0.061 0.000 0.658 121 V HN 0.849 nan 8.190 nan 0.000 0.452 122 H N 0.367 119.170 119.070 -0.445 0.000 2.289 122 H HA -0.251 4.307 4.556 0.002 0.000 0.296 122 H C 2.271 177.522 175.328 -0.129 0.000 1.091 122 H CA 1.684 57.450 56.048 -0.470 0.000 1.274 122 H CB 0.055 29.412 29.762 -0.675 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N 0.101 122.905 122.820 -0.026 0.000 1.883 123 A HA -0.197 4.126 4.320 0.004 0.000 0.217 123 A C 2.615 180.224 177.584 0.041 0.000 1.186 123 A CA 1.950 53.969 52.037 -0.030 0.000 0.624 123 A CB -0.863 18.093 19.000 -0.073 0.000 0.822 123 A HN 0.521 nan 8.150 nan 0.000 0.444 124 S N -0.094 115.629 115.700 0.037 0.000 2.356 124 S HA -0.101 4.372 4.470 0.004 0.000 0.223 124 S C 1.847 176.520 174.600 0.123 0.000 1.032 124 S CA 1.485 59.721 58.200 0.060 0.000 1.005 124 S CB -0.501 62.716 63.200 0.029 0.000 0.867 124 S HN 0.489 nan 8.310 nan 0.000 0.449 125 L N 1.136 122.446 121.223 0.144 0.000 2.046 125 L HA -0.175 4.168 4.340 0.004 0.000 0.208 125 L C 2.409 179.433 176.870 0.257 0.000 1.077 125 L CA 1.426 56.402 54.840 0.227 0.000 0.747 125 L CB -0.574 41.639 42.059 0.257 0.000 0.896 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 D N 0.121 120.655 120.400 0.225 0.000 2.117 126 D HA -0.182 4.461 4.640 0.004 0.000 0.197 126 D C 2.181 178.555 176.300 0.123 0.000 0.987 126 D CA 1.303 55.416 54.000 0.188 0.000 0.829 126 D CB 0.153 41.071 40.800 0.196 0.000 0.961 126 D HN 0.107 nan 8.370 nan 0.000 0.460 127 K N -0.765 119.701 120.400 0.111 0.000 2.032 127 K HA -0.157 4.165 4.320 0.004 0.000 0.209 127 K C 2.117 178.771 176.600 0.090 0.000 1.048 127 K CA 1.100 57.434 56.287 0.078 0.000 0.927 127 K CB -0.407 32.135 32.500 0.070 0.000 0.712 127 K HN 0.186 nan 8.250 nan 0.000 0.441 128 F N 1.938 121.889 119.950 0.001 0.000 2.069 128 F HA -0.202 4.327 4.527 0.004 0.000 0.298 128 F C 1.758 177.538 175.800 -0.033 0.000 1.113 128 F CA 1.465 59.452 58.000 -0.022 0.000 1.214 128 F CB -0.287 38.697 39.000 -0.028 0.000 0.978 128 F HN -0.102 nan 8.300 nan 0.000 0.474 129 L N -0.099 121.063 121.223 -0.102 0.000 2.093 129 L HA -0.150 4.193 4.340 0.004 0.000 0.208 129 L C 2.791 179.557 176.870 -0.175 0.000 1.085 129 L CA 1.005 55.726 54.840 -0.200 0.000 0.755 129 L CB -1.233 40.828 42.059 0.004 0.000 0.904 129 L HN 0.272 nan 8.230 nan 0.000 0.435 130 A N -0.833 121.929 122.820 -0.096 0.000 1.902 130 A HA -0.229 4.094 4.320 0.004 0.000 0.217 130 A C 2.561 180.055 177.584 -0.151 0.000 1.181 130 A CA 2.059 54.039 52.037 -0.094 0.000 0.623 130 A CB -0.661 18.311 19.000 -0.046 0.000 0.818 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 S N -0.683 114.913 115.700 -0.174 0.000 2.368 131 S HA -0.124 4.349 4.470 0.004 0.000 0.225 131 S C 1.930 176.373 174.600 -0.262 0.000 1.030 131 S CA 1.542 59.630 58.200 -0.188 0.000 0.999 131 S CB -0.493 62.619 63.200 -0.146 0.000 0.844 131 S HN 0.300 nan 8.310 nan 0.000 0.459 132 V N 1.423 121.099 119.914 -0.396 0.000 2.287 132 V HA -0.158 3.965 4.120 0.004 0.000 0.248 132 V C 2.644 178.565 176.094 -0.289 0.000 1.053 132 V CA 2.264 64.334 62.300 -0.383 0.000 1.027 132 V CB -1.060 30.449 31.823 -0.523 0.000 0.646 132 V HN 0.479 nan 8.190 nan 0.000 0.447 133 S N -0.517 115.027 115.700 -0.260 0.000 2.368 133 S HA -0.215 4.257 4.470 0.004 0.000 0.225 133 S C 2.079 176.416 174.600 -0.438 0.000 1.030 133 S CA 1.972 59.987 58.200 -0.308 0.000 0.999 133 S CB -0.451 62.655 63.200 -0.156 0.000 0.844 133 S HN 0.696 nan 8.310 nan 0.000 0.459 134 T N 2.099 116.471 114.554 -0.304 0.000 2.684 134 T HA -0.074 4.278 4.350 0.004 0.000 0.267 134 T C 1.938 176.483 174.700 -0.258 0.000 1.036 134 T CA 1.321 63.260 62.100 -0.267 0.000 1.148 134 T CB -0.437 68.322 68.868 -0.182 0.000 0.863 134 T HN 0.193 nan 8.240 nan 0.000 0.436 135 V N 1.606 121.383 119.914 -0.228 0.000 2.295 135 V HA -0.108 4.015 4.120 0.004 0.000 0.246 135 V C 2.442 178.410 176.094 -0.209 0.000 1.049 135 V CA 1.461 63.652 62.300 -0.182 0.000 1.024 135 V CB -0.694 31.041 31.823 -0.148 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.707 121.747 121.223 -0.304 0.000 2.353 136 L HA -0.108 4.234 4.340 0.004 0.000 0.220 136 L C 2.206 178.856 176.870 -0.368 0.000 1.133 136 L CA 1.784 56.419 54.840 -0.341 0.000 0.798 136 L CB -0.801 40.993 42.059 -0.443 0.000 0.922 136 L HN 0.598 nan 8.230 nan 0.000 0.445 137 T N -5.610 108.641 114.554 -0.506 0.000 3.054 137 T HA 0.042 4.395 4.350 0.004 0.000 0.255 137 T C 1.689 176.262 174.700 -0.212 0.000 1.035 137 T CA 0.371 62.141 62.100 -0.549 0.000 0.941 137 T CB 0.152 68.483 68.868 -0.895 0.000 1.026 137 T HN 0.292 nan 8.240 nan 0.000 0.533 138 S N 1.752 117.374 115.700 -0.131 0.000 2.481 138 S HA 0.066 4.539 4.470 0.004 0.000 0.231 138 S C 1.472 176.070 174.600 -0.003 0.000 0.996 138 S CA 0.162 58.317 58.200 -0.074 0.000 0.942 138 S CB -0.405 62.748 63.200 -0.079 0.000 0.768 138 S HN 0.567 nan 8.310 nan 0.000 0.520 139 K N -0.604 119.821 120.400 0.043 0.000 2.414 139 K HA 0.284 4.607 4.320 0.004 0.000 0.204 139 K C 0.247 176.867 176.600 0.033 0.000 1.026 139 K CA -0.229 56.072 56.287 0.023 0.000 1.108 139 K CB 0.071 32.547 32.500 -0.039 0.000 0.855 139 K HN 0.228 nan 8.250 nan 0.000 0.517 140 Y N 2.028 122.265 120.300 -0.105 0.000 2.352 140 Y HA -0.117 4.436 4.550 0.005 0.000 0.292 140 Y C 1.036 176.925 175.900 -0.019 0.000 1.136 140 Y CA 0.847 58.901 58.100 -0.077 0.000 1.227 140 Y CB 0.192 38.612 38.460 -0.067 0.000 0.991 140 Y HN 0.102 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.576 120.500 0.127 0.000 2.786 141 R HA 0.000 4.343 4.340 0.004 0.000 0.208 141 R CA 0.000 56.150 56.100 0.083 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535