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 3d7o_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 4.581 125.824 121.223 0.032 0.000 2.477 2 L HA 0.400 4.735 4.340 -0.009 0.000 0.272 2 L C 1.121 178.009 176.870 0.029 0.000 1.157 2 L CA 0.895 55.762 54.840 0.045 0.000 0.889 2 L CB 1.241 43.346 42.059 0.077 0.000 1.158 2 L HN 0.887 nan 8.230 nan 0.000 0.473 3 S N 4.627 120.340 115.700 0.023 0.000 2.614 3 S HA 0.391 4.855 4.470 -0.009 0.000 0.265 3 S C -1.715 172.890 174.600 0.009 0.000 1.303 3 S CA -1.012 57.195 58.200 0.012 0.000 1.000 3 S CB 0.721 63.925 63.200 0.008 0.000 0.935 3 S HN 0.499 nan 8.310 nan 0.000 0.551 4 P HA -0.122 nan 4.420 nan 0.000 0.215 4 P C 1.648 178.947 177.300 -0.002 0.000 1.157 4 P CA 2.188 65.287 63.100 -0.001 0.000 0.874 4 P CB -0.294 31.405 31.700 -0.003 0.000 0.790 5 A N -0.226 122.594 122.820 -0.000 0.000 1.908 5 A HA -0.243 4.071 4.320 -0.009 0.000 0.218 5 A C 2.048 179.633 177.584 0.001 0.000 1.181 5 A CA 2.151 54.188 52.037 -0.001 0.000 0.627 5 A CB -1.452 17.547 19.000 -0.002 0.000 0.818 5 A HN 0.115 nan 8.150 nan 0.000 0.445 6 D N -0.072 120.333 120.400 0.007 0.000 2.104 6 D HA -0.151 4.484 4.640 -0.009 0.000 0.194 6 D C 1.940 178.243 176.300 0.005 0.000 0.994 6 D CA 1.601 55.611 54.000 0.017 0.000 0.830 6 D CB -0.314 40.508 40.800 0.037 0.000 0.959 6 D HN 0.529 nan 8.370 nan 0.000 0.452 7 K N 0.061 120.460 120.400 -0.002 0.000 2.057 7 K HA -0.125 4.189 4.320 -0.009 0.000 0.207 7 K C 2.274 178.851 176.600 -0.039 0.000 1.049 7 K CA 1.577 57.847 56.287 -0.028 0.000 0.931 7 K CB -0.377 32.108 32.500 -0.025 0.000 0.714 7 K HN 0.161 nan 8.250 nan 0.000 0.440 8 T N 0.811 115.354 114.554 -0.019 0.000 2.788 8 T HA -0.124 4.220 4.350 -0.009 0.000 0.268 8 T C 1.706 176.407 174.700 0.002 0.000 1.044 8 T CA 1.458 63.553 62.100 -0.009 0.000 1.139 8 T CB -0.181 68.687 68.868 -0.001 0.000 0.867 8 T HN 0.064 nan 8.240 nan 0.000 0.454 9 N N 1.016 119.716 118.700 0.001 0.000 2.120 9 N HA -0.046 4.688 4.740 -0.009 0.000 0.188 9 N C 1.998 177.514 175.510 0.010 0.000 1.024 9 N CA 1.352 54.408 53.050 0.010 0.000 0.852 9 N CB -0.825 37.665 38.487 0.006 0.000 1.003 9 N HN 0.339 nan 8.380 nan 0.000 0.424 10 V N 1.444 121.340 119.914 -0.031 0.000 2.358 10 V HA -0.171 3.944 4.120 -0.009 0.000 0.246 10 V C 2.133 178.201 176.094 -0.044 0.000 1.047 10 V CA 1.398 63.640 62.300 -0.097 0.000 1.035 10 V CB -0.369 31.283 31.823 -0.285 0.000 0.658 10 V HN 0.279 nan 8.190 nan 0.000 0.452 11 K N 0.438 120.816 120.400 -0.035 0.000 2.063 11 K HA -0.192 4.123 4.320 -0.009 0.000 0.208 11 K C 2.305 179.040 176.600 0.225 0.000 1.048 11 K CA 1.652 57.979 56.287 0.067 0.000 0.928 11 K CB -0.485 32.012 32.500 -0.005 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.351 124.245 122.820 0.124 0.000 1.902 12 A HA -0.142 4.172 4.320 -0.009 0.000 0.217 12 A C 2.366 180.016 177.584 0.109 0.000 1.181 12 A CA 1.948 54.051 52.037 0.110 0.000 0.623 12 A CB -0.768 18.272 19.000 0.065 0.000 0.818 12 A HN 0.354 nan 8.150 nan 0.000 0.443 13 A N -1.386 121.502 122.820 0.113 0.000 1.898 13 A HA -0.112 4.203 4.320 -0.009 0.000 0.216 13 A C 1.983 179.642 177.584 0.125 0.000 1.181 13 A CA 1.547 53.655 52.037 0.119 0.000 0.620 13 A CB -0.960 18.120 19.000 0.135 0.000 0.819 13 A HN 0.937 nan 8.150 nan 0.000 0.442 14 W N 0.934 122.220 121.300 -0.024 0.000 2.335 14 W HA -0.124 4.529 4.660 -0.011 0.000 0.311 14 W C 2.060 178.568 176.519 -0.017 0.000 1.213 14 W CA 2.254 59.579 57.345 -0.034 0.000 1.274 14 W CB -0.719 28.690 29.460 -0.085 0.000 1.148 14 W HN 0.228 nan 8.180 nan 0.000 0.498 15 G N 1.160 109.814 108.800 -0.244 0.000 2.476 15 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.218 15 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.218 15 G C 1.610 176.272 174.900 -0.396 0.000 1.164 15 G CA 1.411 46.161 45.100 -0.583 0.000 0.768 15 G HN 0.165 nan 8.290 nan 0.000 0.560 16 K N 0.296 120.599 120.400 -0.162 0.000 2.057 16 K HA 0.022 4.337 4.320 -0.009 0.000 0.207 16 K C 2.657 179.222 176.600 -0.059 0.000 1.049 16 K CA 0.654 56.897 56.287 -0.074 0.000 0.931 16 K CB -1.024 31.485 32.500 0.014 0.000 0.714 16 K HN 0.279 nan 8.250 nan 0.000 0.440 17 V N 0.741 120.615 119.914 -0.065 0.000 2.332 17 V HA -0.220 3.895 4.120 -0.009 0.000 0.248 17 V C 1.806 177.763 176.094 -0.227 0.000 1.055 17 V CA 1.771 64.040 62.300 -0.051 0.000 1.038 17 V CB -1.287 30.536 31.823 0.001 0.000 0.651 17 V HN 0.608 nan 8.190 nan 0.000 0.450 18 G N 0.092 108.641 108.800 -0.419 0.000 2.627 18 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.312 18 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.312 18 G C 1.019 175.670 174.900 -0.416 0.000 1.299 18 G CA 0.667 45.475 45.100 -0.488 0.000 0.989 18 G HN 1.241 nan 8.290 nan 0.000 0.547 19 A N -0.944 121.626 122.820 -0.416 0.000 2.248 19 A HA 0.157 4.471 4.320 -0.009 0.000 0.210 19 A C 1.687 178.978 177.584 -0.489 0.000 1.174 19 A CA 1.822 53.621 52.037 -0.397 0.000 0.750 19 A CB -0.516 18.272 19.000 -0.354 0.000 0.780 19 A HN 0.688 nan 8.150 nan 0.000 0.478 20 H N -0.890 117.909 119.070 -0.453 0.000 2.551 20 H HA 0.212 4.762 4.556 -0.010 0.000 0.266 20 H C 2.296 177.150 175.328 -0.791 0.000 0.977 20 H CA 0.657 56.276 56.048 -0.715 0.000 1.163 20 H CB -0.168 28.876 29.762 -1.198 0.000 1.381 20 H HN 0.562 nan 8.280 nan 0.000 0.581 21 A N 1.067 123.650 122.820 -0.395 0.000 1.892 21 A HA -0.173 4.142 4.320 -0.009 0.000 0.218 21 A C 2.799 180.331 177.584 -0.086 0.000 1.188 21 A CA 1.772 53.687 52.037 -0.202 0.000 0.631 21 A CB -1.187 17.782 19.000 -0.052 0.000 0.822 21 A HN 0.456 nan 8.150 nan 0.000 0.447 22 G N -0.513 108.239 108.800 -0.079 0.000 2.491 22 G HA2 -0.328 3.626 3.960 -0.009 0.000 0.218 22 G HA3 -0.328 3.626 3.960 -0.009 0.000 0.218 22 G C 1.505 176.406 174.900 0.002 0.000 1.180 22 G CA 1.226 46.312 45.100 -0.023 0.000 0.774 22 G HN 0.712 nan 8.290 nan 0.000 0.562 23 E N -0.347 119.839 120.200 -0.024 0.000 2.085 23 E HA -0.186 4.159 4.350 -0.009 0.000 0.194 23 E C 2.138 178.835 176.600 0.161 0.000 0.994 23 E CA 0.969 57.397 56.400 0.046 0.000 0.801 23 E CB -0.387 29.336 29.700 0.040 0.000 0.743 23 E HN 0.740 nan 8.360 nan 0.000 0.453 24 Y N -0.226 120.032 120.300 -0.070 0.000 2.242 24 Y HA -0.100 4.445 4.550 -0.009 0.000 0.291 24 Y C 2.583 178.465 175.900 -0.030 0.000 1.137 24 Y CA 0.136 58.182 58.100 -0.090 0.000 1.181 24 Y CB -0.202 38.183 38.460 -0.125 0.000 0.989 24 Y HN 0.245 nan 8.280 nan 0.000 0.527 25 G N 0.165 109.050 108.800 0.143 0.000 2.418 25 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.217 25 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.217 25 G C 1.849 176.782 174.900 0.055 0.000 1.158 25 G CA 0.941 46.088 45.100 0.079 0.000 0.771 25 G HN 0.436 nan 8.290 nan 0.000 0.545 26 A N 0.748 123.610 122.820 0.069 0.000 1.877 26 A HA -0.076 4.238 4.320 -0.009 0.000 0.216 26 A C 2.164 179.779 177.584 0.052 0.000 1.186 26 A CA 2.083 54.160 52.037 0.067 0.000 0.620 26 A CB -0.545 18.494 19.000 0.064 0.000 0.822 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 E N -0.180 120.060 120.200 0.067 0.000 2.085 27 E HA -0.148 4.196 4.350 -0.009 0.000 0.194 27 E C 2.119 178.717 176.600 -0.002 0.000 0.994 27 E CA 1.083 57.515 56.400 0.054 0.000 0.801 27 E CB -0.258 29.492 29.700 0.084 0.000 0.743 27 E HN 0.542 nan 8.360 nan 0.000 0.453 28 A N 1.028 123.839 122.820 -0.015 0.000 1.902 28 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 28 A C 2.204 179.702 177.584 -0.143 0.000 1.181 28 A CA 1.082 53.080 52.037 -0.064 0.000 0.623 28 A CB -0.623 18.354 19.000 -0.038 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.892 120.229 121.223 -0.172 0.000 2.012 29 L HA -0.233 4.102 4.340 -0.009 0.000 0.210 29 L C 2.687 179.283 176.870 -0.455 0.000 1.073 29 L CA 1.973 56.558 54.840 -0.426 0.000 0.748 29 L CB -0.576 41.334 42.059 -0.250 0.000 0.891 29 L HN 0.582 nan 8.230 nan 0.000 0.431 30 E N 0.346 120.498 120.200 -0.080 0.000 2.085 30 E HA -0.257 4.088 4.350 -0.009 0.000 0.194 30 E C 2.356 178.955 176.600 -0.001 0.000 0.994 30 E CA 1.281 57.722 56.400 0.069 0.000 0.801 30 E CB 0.082 29.857 29.700 0.125 0.000 0.743 30 E HN 0.344 nan 8.360 nan 0.000 0.453 31 R N -0.014 120.451 120.500 -0.059 0.000 2.083 31 R HA -0.177 4.158 4.340 -0.009 0.000 0.237 31 R C 2.576 178.823 176.300 -0.088 0.000 1.137 31 R CA 1.871 57.925 56.100 -0.075 0.000 0.951 31 R CB -0.415 29.831 30.300 -0.090 0.000 0.851 31 R HN 0.351 nan 8.270 nan 0.000 0.434 32 M N 0.082 119.603 119.600 -0.133 0.000 2.065 32 M HA -0.186 4.288 4.480 -0.009 0.000 0.259 32 M C 1.538 177.834 176.300 -0.006 0.000 1.069 32 M CA 1.834 57.103 55.300 -0.052 0.000 1.110 32 M CB -0.067 32.382 32.600 -0.251 0.000 1.328 32 M HN 0.019 nan 8.290 nan 0.000 0.405 33 F N 0.603 120.567 119.950 0.024 0.000 2.171 33 F HA -0.164 4.357 4.527 -0.010 0.000 0.300 33 F C 2.102 177.900 175.800 -0.003 0.000 1.090 33 F CA 1.212 59.218 58.000 0.011 0.000 1.293 33 F CB -1.070 37.908 39.000 -0.038 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.555 119.750 121.223 0.136 0.000 2.131 34 L HA -0.129 4.205 4.340 -0.009 0.000 0.206 34 L C 2.377 179.195 176.870 -0.087 0.000 1.087 34 L CA 1.083 55.939 54.840 0.028 0.000 0.767 34 L CB -0.710 41.351 42.059 0.003 0.000 0.917 34 L HN 0.015 nan 8.230 nan 0.000 0.441 35 S N -0.927 114.636 115.700 -0.227 0.000 2.406 35 S HA 0.069 4.534 4.470 -0.009 0.000 0.224 35 S C 0.502 174.638 174.600 -0.773 0.000 1.030 35 S CA 0.743 58.583 58.200 -0.600 0.000 0.958 35 S CB 0.072 62.705 63.200 -0.945 0.000 0.811 35 S HN 0.206 nan 8.310 nan 0.000 0.489 36 F N 1.497 121.488 119.950 0.069 0.000 2.550 36 F HA 0.345 4.880 4.527 0.012 0.000 0.348 36 F C -1.962 173.907 175.800 0.116 0.000 1.219 36 F CA -1.989 56.057 58.000 0.077 0.000 1.203 36 F CB 1.451 40.487 39.000 0.061 0.000 1.436 36 F HN -0.001 nan 8.300 nan 0.000 0.541 37 P HA -0.180 nan 4.420 nan 0.000 0.221 37 P C 1.636 179.058 177.300 0.204 0.000 1.145 37 P CA 1.514 64.725 63.100 0.184 0.000 0.795 37 P CB -0.203 31.561 31.700 0.107 0.000 0.775 38 T N -2.003 112.678 114.554 0.211 0.000 2.803 38 T HA -0.193 4.151 4.350 -0.009 0.000 0.269 38 T C 1.842 176.706 174.700 0.274 0.000 1.052 38 T CA 2.306 64.525 62.100 0.198 0.000 1.136 38 T CB -1.955 67.020 68.868 0.178 0.000 0.864 38 T HN 0.282 nan 8.240 nan 0.000 0.467 39 T N 0.409 115.166 114.554 0.339 0.000 2.881 39 T HA -0.029 4.315 4.350 -0.009 0.000 0.270 39 T C 1.850 176.902 174.700 0.587 0.000 1.068 39 T CA 0.945 63.312 62.100 0.445 0.000 1.131 39 T CB -0.509 68.572 68.868 0.354 0.000 0.871 39 T HN 0.473 nan 8.240 nan 0.000 0.479 40 K N 1.255 121.914 120.400 0.432 0.000 2.211 40 K HA -0.119 4.195 4.320 -0.009 0.000 0.204 40 K C 2.700 179.406 176.600 0.176 0.000 1.047 40 K CA 1.787 58.196 56.287 0.203 0.000 0.935 40 K CB -0.653 31.867 32.500 0.033 0.000 0.728 40 K HN 0.723 nan 8.250 nan 0.000 0.452 41 T N -1.807 112.838 114.554 0.152 0.000 2.977 41 T HA -0.154 4.191 4.350 -0.009 0.000 0.271 41 T C 1.621 176.249 174.700 -0.121 0.000 1.105 41 T CA 0.833 62.930 62.100 -0.005 0.000 1.116 41 T CB -0.377 68.445 68.868 -0.078 0.000 0.878 41 T HN 0.206 nan 8.240 nan 0.000 0.509 42 Y N 0.398 120.708 120.300 0.017 0.000 2.571 42 Y HA 0.290 4.833 4.550 -0.012 0.000 0.294 42 Y C 0.487 176.049 175.900 -0.564 0.000 1.141 42 Y CA -0.013 57.934 58.100 -0.254 0.000 1.308 42 Y CB -0.084 38.156 38.460 -0.367 0.000 1.002 42 Y HN 0.265 nan 8.280 nan 0.000 0.551 43 F N -0.080 119.813 119.950 -0.095 0.000 2.597 43 F HA 0.332 4.851 4.527 -0.014 0.000 0.336 43 F C -1.790 173.902 175.800 -0.180 0.000 1.432 43 F CA -2.642 55.137 58.000 -0.369 0.000 1.120 43 F CB 0.414 38.889 39.000 -0.875 0.000 1.253 43 F HN -0.126 nan 8.300 nan 0.000 0.546 44 P HA -0.202 nan 4.420 nan 0.000 0.218 44 P C 1.227 178.642 177.300 0.192 0.000 1.149 44 P CA 1.747 64.924 63.100 0.129 0.000 0.817 44 P CB -0.101 31.662 31.700 0.105 0.000 0.785 45 H N -2.573 116.594 119.070 0.162 0.000 2.539 45 H HA 0.219 4.768 4.556 -0.010 0.000 0.269 45 H C 0.441 175.922 175.328 0.256 0.000 0.980 45 H CA -0.631 55.523 56.048 0.176 0.000 1.152 45 H CB -1.165 28.686 29.762 0.149 0.000 1.407 45 H HN 0.106 nan 8.280 nan 0.000 0.564 46 F N 2.088 121.827 119.950 -0.352 0.000 2.375 46 F HA 0.130 4.654 4.527 -0.005 0.000 0.333 46 F C 1.064 176.774 175.800 -0.151 0.000 1.104 46 F CA -0.914 56.938 58.000 -0.247 0.000 1.149 46 F CB 1.154 40.001 39.000 -0.256 0.000 1.190 46 F HN 0.042 nan 8.300 nan 0.000 0.533 47 D N 4.134 124.544 120.400 0.018 0.000 2.295 47 D HA 0.143 4.777 4.640 -0.009 0.000 0.248 47 D C 0.259 176.558 176.300 -0.003 0.000 1.154 47 D CA -0.070 53.929 54.000 -0.002 0.000 0.857 47 D CB 1.019 41.806 40.800 -0.021 0.000 1.117 47 D HN 0.554 nan 8.370 nan 0.000 0.468 48 L N 3.084 124.275 121.223 -0.054 0.000 2.667 48 L HA 0.043 4.377 4.340 -0.009 0.000 0.232 48 L C 1.233 178.095 176.870 -0.012 0.000 1.138 48 L CA -0.284 54.490 54.840 -0.110 0.000 0.921 48 L CB -0.031 41.814 42.059 -0.357 0.000 1.180 48 L HN 0.305 nan 8.230 nan 0.000 0.487 49 S N -1.757 113.949 115.700 0.011 0.000 2.584 49 S HA 0.005 4.469 4.470 -0.009 0.000 0.270 49 S C 0.095 174.745 174.600 0.083 0.000 1.346 49 S CA -0.460 57.771 58.200 0.051 0.000 1.018 49 S CB 0.458 63.682 63.200 0.041 0.000 0.899 49 S HN 0.299 nan 8.310 nan 0.000 0.542 50 H N 0.714 119.800 119.070 0.026 0.000 3.034 50 H HA 0.370 4.920 4.556 -0.010 0.000 0.324 50 H C 1.622 176.967 175.328 0.028 0.000 1.015 50 H CA 1.691 57.758 56.048 0.032 0.000 1.429 50 H CB -0.253 29.523 29.762 0.023 0.000 1.429 50 H HN 1.211 nan 8.280 nan 0.000 0.585 51 G N 3.134 111.645 108.800 -0.482 0.000 2.159 51 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.256 51 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.256 51 G C 0.427 175.258 174.900 -0.115 0.000 0.977 51 G CA 0.417 45.341 45.100 -0.292 0.000 0.652 51 G HN 0.894 nan 8.290 nan 0.000 0.531 52 S N 0.314 115.971 115.700 -0.072 0.000 2.525 52 S HA 0.528 4.992 4.470 -0.009 0.000 0.285 52 S C 1.918 176.499 174.600 -0.032 0.000 1.283 52 S CA 0.709 58.888 58.200 -0.034 0.000 1.072 52 S CB 0.876 64.072 63.200 -0.006 0.000 0.867 52 S HN 1.680 nan 8.310 nan 0.000 0.492 53 A N 4.722 127.518 122.820 -0.040 0.000 1.978 53 A HA -0.142 4.172 4.320 -0.009 0.000 0.220 53 A C 2.096 179.654 177.584 -0.044 0.000 1.170 53 A CA 1.787 53.802 52.037 -0.036 0.000 0.636 53 A CB -0.570 18.405 19.000 -0.041 0.000 0.810 53 A HN 0.940 nan 8.150 nan 0.000 0.448 54 Q N -0.761 118.981 119.800 -0.097 0.000 2.083 54 Q HA -0.049 4.285 4.340 -0.009 0.000 0.198 54 Q C 2.077 178.098 176.000 0.035 0.000 0.969 54 Q CA 1.456 57.135 55.803 -0.208 0.000 0.838 54 Q CB -0.259 28.137 28.738 -0.570 0.000 0.900 54 Q HN 0.478 nan 8.270 nan 0.000 0.436 55 V N 1.237 121.235 119.914 0.141 0.000 2.358 55 V HA -0.268 3.847 4.120 -0.009 0.000 0.246 55 V C 2.003 178.208 176.094 0.185 0.000 1.047 55 V CA 1.748 64.201 62.300 0.254 0.000 1.035 55 V CB -0.467 31.475 31.823 0.199 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.367 120.823 120.400 0.093 0.000 2.044 56 K HA -0.170 4.145 4.320 -0.009 0.000 0.210 56 K C 2.249 178.902 176.600 0.088 0.000 1.049 56 K CA 1.735 58.061 56.287 0.065 0.000 0.927 56 K CB -0.729 31.783 32.500 0.021 0.000 0.713 56 K HN 0.561 nan 8.250 nan 0.000 0.443 57 G N -0.120 108.737 108.800 0.095 0.000 2.408 57 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.217 57 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.217 57 G C 1.277 176.282 174.900 0.176 0.000 1.150 57 G CA 0.991 46.152 45.100 0.103 0.000 0.776 57 G HN 0.328 nan 8.290 nan 0.000 0.542 58 H N 0.674 119.847 119.070 0.173 0.000 2.389 58 H HA 0.045 4.594 4.556 -0.011 0.000 0.299 58 H C 2.705 178.135 175.328 0.170 0.000 1.081 58 H CA 1.606 57.803 56.048 0.249 0.000 1.345 58 H CB -0.467 29.552 29.762 0.427 0.000 1.393 58 H HN 0.229 nan 8.280 nan 0.000 0.520 59 G N 0.369 109.252 108.800 0.138 0.000 2.469 59 G HA2 -0.368 3.586 3.960 -0.009 0.000 0.219 59 G HA3 -0.368 3.586 3.960 -0.009 0.000 0.219 59 G C 1.763 176.671 174.900 0.013 0.000 1.150 59 G CA 1.241 46.374 45.100 0.055 0.000 0.763 59 G HN 0.373 nan 8.290 nan 0.000 0.561 60 K N 0.988 121.403 120.400 0.026 0.000 2.057 60 K HA -0.022 4.292 4.320 -0.009 0.000 0.207 60 K C 2.394 178.994 176.600 0.001 0.000 1.049 60 K CA 1.519 57.816 56.287 0.016 0.000 0.931 60 K CB -0.316 32.199 32.500 0.025 0.000 0.714 60 K HN 0.318 nan 8.250 nan 0.000 0.440 61 K N -0.191 120.191 120.400 -0.030 0.000 2.057 61 K HA -0.085 4.229 4.320 -0.009 0.000 0.207 61 K C 2.009 178.572 176.600 -0.062 0.000 1.049 61 K CA 1.502 57.762 56.287 -0.045 0.000 0.931 61 K CB -0.212 32.253 32.500 -0.058 0.000 0.714 61 K HN -0.042 nan 8.250 nan 0.000 0.440 62 V N 1.496 121.330 119.914 -0.134 0.000 2.307 62 V HA -0.250 3.864 4.120 -0.009 0.000 0.245 62 V C 2.399 178.508 176.094 0.024 0.000 1.045 62 V CA 2.042 64.306 62.300 -0.060 0.000 1.024 62 V CB -0.711 31.071 31.823 -0.068 0.000 0.651 62 V HN 0.366 nan 8.190 nan 0.000 0.449 63 A N -0.142 122.698 122.820 0.033 0.000 1.908 63 A HA -0.274 4.040 4.320 -0.009 0.000 0.218 63 A C 1.986 179.625 177.584 0.092 0.000 1.181 63 A CA 2.143 54.227 52.037 0.077 0.000 0.627 63 A CB -0.668 18.369 19.000 0.061 0.000 0.818 63 A HN 0.534 nan 8.150 nan 0.000 0.445 64 D N -0.118 120.321 120.400 0.065 0.000 2.144 64 D HA -0.026 4.608 4.640 -0.009 0.000 0.199 64 D C 2.211 178.560 176.300 0.082 0.000 0.984 64 D CA 1.422 55.466 54.000 0.074 0.000 0.834 64 D CB -0.348 40.486 40.800 0.055 0.000 0.955 64 D HN 0.428 nan 8.370 nan 0.000 0.465 65 A N 0.399 123.263 122.820 0.074 0.000 1.898 65 A HA -0.090 4.225 4.320 -0.009 0.000 0.216 65 A C 2.358 180.007 177.584 0.109 0.000 1.181 65 A CA 0.786 52.869 52.037 0.077 0.000 0.620 65 A CB -0.692 18.345 19.000 0.061 0.000 0.819 65 A HN 0.206 nan 8.150 nan 0.000 0.442 66 L N -0.232 121.075 121.223 0.141 0.000 2.093 66 L HA -0.154 4.181 4.340 -0.009 0.000 0.208 66 L C 3.054 180.078 176.870 0.256 0.000 1.085 66 L CA 1.828 56.818 54.840 0.249 0.000 0.755 66 L CB -0.758 41.472 42.059 0.285 0.000 0.904 66 L HN 0.664 nan 8.230 nan 0.000 0.435 67 T N -2.645 112.008 114.554 0.165 0.000 2.857 67 T HA -0.216 4.129 4.350 -0.009 0.000 0.266 67 T C 1.705 176.418 174.700 0.021 0.000 1.048 67 T CA 1.511 63.657 62.100 0.076 0.000 1.139 67 T CB -0.513 68.442 68.868 0.144 0.000 0.874 67 T HN 0.370 nan 8.240 nan 0.000 0.455 68 N N 1.267 120.018 118.700 0.084 0.000 2.104 68 N HA -0.152 4.583 4.740 -0.009 0.000 0.190 68 N C 2.251 177.857 175.510 0.160 0.000 1.024 68 N CA 1.445 54.569 53.050 0.123 0.000 0.853 68 N CB -0.432 38.125 38.487 0.116 0.000 1.008 68 N HN 0.587 nan 8.380 nan 0.000 0.424 69 A N 0.945 123.864 122.820 0.165 0.000 1.877 69 A HA -0.071 4.244 4.320 -0.009 0.000 0.216 69 A C 2.493 180.217 177.584 0.234 0.000 1.186 69 A CA 1.347 53.515 52.037 0.218 0.000 0.620 69 A CB -0.896 18.249 19.000 0.242 0.000 0.822 69 A HN 0.203 nan 8.150 nan 0.000 0.443 70 V N -0.157 119.843 119.914 0.143 0.000 2.332 70 V HA -0.284 3.830 4.120 -0.009 0.000 0.248 70 V C 2.974 178.939 176.094 -0.214 0.000 1.055 70 V CA 2.093 64.303 62.300 -0.149 0.000 1.038 70 V CB -1.095 30.489 31.823 -0.399 0.000 0.651 70 V HN 0.623 nan 8.190 nan 0.000 0.450 71 A N -1.389 121.284 122.820 -0.245 0.000 2.066 71 A HA -0.100 4.214 4.320 -0.009 0.000 0.218 71 A C 1.313 178.585 177.584 -0.520 0.000 1.157 71 A CA 1.056 52.850 52.037 -0.405 0.000 0.670 71 A CB -0.459 18.302 19.000 -0.398 0.000 0.804 71 A HN 0.750 nan 8.150 nan 0.000 0.453 72 H N -1.949 117.088 119.070 -0.056 0.000 2.591 72 H HA 0.305 4.855 4.556 -0.010 0.000 0.241 72 H C 0.899 176.227 175.328 -0.000 0.000 1.292 72 H CA -0.033 55.999 56.048 -0.028 0.000 1.022 72 H CB 0.796 30.547 29.762 -0.019 0.000 1.875 72 H HN 0.098 nan 8.280 nan 0.000 0.570 73 V N 0.046 119.992 119.914 0.053 0.000 2.626 73 V HA -0.172 3.942 4.120 -0.009 0.000 0.252 73 V C 1.073 177.208 176.094 0.069 0.000 1.067 73 V CA 1.954 64.304 62.300 0.083 0.000 1.081 73 V CB 0.122 31.974 31.823 0.047 0.000 0.686 73 V HN 0.577 nan 8.190 nan 0.000 0.468 74 D N -0.452 119.976 120.400 0.047 0.000 2.339 74 D HA 0.075 4.710 4.640 -0.009 0.000 0.217 74 D C 0.420 176.742 176.300 0.038 0.000 1.050 74 D CA 0.585 54.606 54.000 0.035 0.000 0.856 74 D CB 0.430 41.242 40.800 0.020 0.000 0.922 74 D HN 0.575 nan 8.370 nan 0.000 0.518 75 D N -0.439 119.995 120.400 0.056 0.000 3.007 75 D HA 0.134 4.769 4.640 -0.009 0.000 0.363 75 D C 1.448 177.765 176.300 0.028 0.000 1.474 75 D CA -0.053 53.969 54.000 0.037 0.000 0.767 75 D CB 0.120 40.946 40.800 0.043 0.000 1.227 75 D HN -0.179 nan 8.370 nan 0.000 0.471 76 M N -0.023 119.595 119.600 0.029 0.000 2.117 76 M HA -0.007 4.467 4.480 -0.009 0.000 0.262 76 M C -0.829 175.455 176.300 -0.027 0.000 1.065 76 M CA 1.608 56.915 55.300 0.012 0.000 1.114 76 M CB -1.112 31.491 32.600 0.005 0.000 1.361 76 M HN 0.093 nan 8.290 nan 0.000 0.408 77 P HA -0.144 nan 4.420 nan 0.000 0.216 77 P C 0.902 178.172 177.300 -0.049 0.000 1.150 77 P CA 1.374 64.443 63.100 -0.051 0.000 0.837 77 P CB -0.138 31.536 31.700 -0.043 0.000 0.786 78 N N -0.421 118.253 118.700 -0.043 0.000 2.135 78 N HA -0.094 4.641 4.740 -0.009 0.000 0.186 78 N C 1.659 177.128 175.510 -0.069 0.000 1.027 78 N CA 1.449 54.468 53.050 -0.052 0.000 0.849 78 N CB -0.942 37.514 38.487 -0.052 0.000 1.002 78 N HN -0.095 nan 8.380 nan 0.000 0.425 79 A N 0.317 123.089 122.820 -0.079 0.000 1.908 79 A HA -0.051 4.264 4.320 -0.009 0.000 0.218 79 A C 1.906 179.459 177.584 -0.052 0.000 1.181 79 A CA 1.182 53.161 52.037 -0.097 0.000 0.627 79 A CB -0.709 18.250 19.000 -0.069 0.000 0.818 79 A HN 0.382 nan 8.150 nan 0.000 0.445 80 L N 0.535 121.732 121.223 -0.043 0.000 2.653 80 L HA 0.035 4.369 4.340 -0.009 0.000 0.231 80 L C 2.346 179.187 176.870 -0.049 0.000 1.153 80 L CA 0.521 55.337 54.840 -0.041 0.000 0.933 80 L CB 0.022 42.044 42.059 -0.062 0.000 1.175 80 L HN 0.543 nan 8.230 nan 0.000 0.473 81 S N 0.370 116.041 115.700 -0.048 0.000 2.356 81 S HA -0.212 4.252 4.470 -0.009 0.000 0.223 81 S C 2.222 176.798 174.600 -0.040 0.000 1.032 81 S CA 0.984 59.153 58.200 -0.051 0.000 1.005 81 S CB -0.286 62.889 63.200 -0.042 0.000 0.867 81 S HN 0.359 nan 8.310 nan 0.000 0.449 82 A N 1.656 124.465 122.820 -0.018 0.000 1.908 82 A HA 0.065 4.380 4.320 -0.009 0.000 0.218 82 A C 2.256 179.852 177.584 0.020 0.000 1.181 82 A CA 1.584 53.622 52.037 0.001 0.000 0.627 82 A CB -0.902 18.106 19.000 0.012 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.445 83 L N 0.071 121.320 121.223 0.043 0.000 2.093 83 L HA -0.090 4.244 4.340 -0.009 0.000 0.208 83 L C 2.753 179.702 176.870 0.132 0.000 1.085 83 L CA 2.090 57.010 54.840 0.132 0.000 0.755 83 L CB -0.828 41.295 42.059 0.106 0.000 0.904 83 L HN 0.353 nan 8.230 nan 0.000 0.435 84 S N -0.495 115.186 115.700 -0.031 0.000 2.359 84 S HA -0.194 4.270 4.470 -0.009 0.000 0.224 84 S C 1.586 176.043 174.600 -0.238 0.000 1.035 84 S CA 1.388 59.502 58.200 -0.144 0.000 1.018 84 S CB -0.359 62.733 63.200 -0.180 0.000 0.876 84 S HN 0.470 nan 8.310 nan 0.000 0.448 85 D N 1.272 121.528 120.400 -0.240 0.000 2.092 85 D HA -0.089 4.546 4.640 -0.009 0.000 0.193 85 D C 1.965 178.088 176.300 -0.295 0.000 0.994 85 D CA 0.738 54.492 54.000 -0.411 0.000 0.828 85 D CB -0.607 40.123 40.800 -0.116 0.000 0.963 85 D HN 0.210 nan 8.370 nan 0.000 0.450 86 L N 0.574 121.746 121.223 -0.085 0.000 1.990 86 L HA -0.221 4.113 4.340 -0.009 0.000 0.213 86 L C 2.085 178.898 176.870 -0.096 0.000 1.072 86 L CA 2.020 56.826 54.840 -0.057 0.000 0.755 86 L CB -0.747 41.292 42.059 -0.034 0.000 0.889 86 L HN 0.074 nan 8.230 nan 0.000 0.432 87 H N -0.902 118.141 119.070 -0.044 0.000 2.363 87 H HA 0.081 4.631 4.556 -0.010 0.000 0.301 87 H C 2.097 177.431 175.328 0.010 0.000 1.074 87 H CA 1.474 57.545 56.048 0.039 0.000 1.354 87 H CB -0.295 29.572 29.762 0.175 0.000 1.397 87 H HN 0.520 nan 8.280 nan 0.000 0.516 88 A N 0.058 122.804 122.820 -0.123 0.000 1.854 88 A HA -0.127 4.187 4.320 -0.009 0.000 0.214 88 A C 1.761 179.385 177.584 0.067 0.000 1.192 88 A CA 1.539 53.399 52.037 -0.295 0.000 0.611 88 A CB -0.587 17.913 19.000 -0.832 0.000 0.832 88 A HN 0.548 nan 8.150 nan 0.000 0.442 89 H N -1.260 117.813 119.070 0.005 0.000 2.355 89 H HA 0.057 4.608 4.556 -0.010 0.000 0.303 89 H C 2.158 177.513 175.328 0.046 0.000 1.061 89 H CA 1.271 57.341 56.048 0.036 0.000 1.368 89 H CB 0.156 29.924 29.762 0.010 0.000 1.412 89 H HN 0.460 nan 8.280 nan 0.000 0.523 90 K N 1.091 121.580 120.400 0.149 0.000 2.099 90 K HA 0.017 4.331 4.320 -0.009 0.000 0.203 90 K C 1.773 178.411 176.600 0.063 0.000 1.047 90 K CA 0.563 56.898 56.287 0.080 0.000 0.963 90 K CB 0.255 32.777 32.500 0.036 0.000 0.759 90 K HN 0.173 nan 8.250 nan 0.000 0.451 91 L N 0.483 121.739 121.223 0.055 0.000 2.375 91 L HA 0.127 4.461 4.340 -0.009 0.000 0.215 91 L C 0.094 177.090 176.870 0.212 0.000 1.108 91 L CA -0.138 54.748 54.840 0.077 0.000 0.830 91 L CB 0.106 42.149 42.059 -0.027 0.000 0.959 91 L HN 0.179 nan 8.230 nan 0.000 0.457 92 R N 0.279 120.924 120.500 0.241 0.000 3.264 92 R HA -0.125 4.210 4.340 -0.009 0.000 0.251 92 R C -0.755 175.811 176.300 0.445 0.000 0.971 92 R CA 0.192 56.494 56.100 0.337 0.000 0.658 92 R CB -2.881 27.555 30.300 0.226 0.000 1.095 92 R HN 0.049 nan 8.270 nan 0.000 0.443 93 V N 1.505 121.677 119.914 0.430 0.000 2.470 93 V HA 0.025 4.139 4.120 -0.009 0.000 0.276 93 V C 1.206 177.518 176.094 0.362 0.000 1.040 93 V CA -0.492 61.956 62.300 0.247 0.000 1.008 93 V CB 1.299 33.101 31.823 -0.035 0.000 0.990 93 V HN 0.201 nan 8.190 nan 0.000 0.477 94 D N 7.728 128.270 120.400 0.237 0.000 2.487 94 D HA 0.048 4.683 4.640 -0.009 0.000 0.243 94 D C -1.407 175.025 176.300 0.220 0.000 1.154 94 D CA -1.515 52.588 54.000 0.172 0.000 0.876 94 D CB 1.836 42.735 40.800 0.164 0.000 1.161 94 D HN 0.236 nan 8.370 nan 0.000 0.478 95 P HA -0.158 nan 4.420 nan 0.000 0.217 95 P C 1.601 179.052 177.300 0.251 0.000 1.148 95 P CA 0.538 63.829 63.100 0.320 0.000 0.828 95 P CB 0.228 32.005 31.700 0.128 0.000 0.783 96 V N 0.222 120.200 119.914 0.106 0.000 2.469 96 V HA -0.240 3.875 4.120 -0.009 0.000 0.251 96 V C 2.060 178.148 176.094 -0.009 0.000 1.064 96 V CA 1.858 64.179 62.300 0.035 0.000 1.066 96 V CB -1.241 30.580 31.823 -0.003 0.000 0.667 96 V HN 0.184 nan 8.190 nan 0.000 0.461 97 N N -0.291 118.388 118.700 -0.034 0.000 2.396 97 N HA -0.059 4.675 4.740 -0.009 0.000 0.180 97 N C 1.597 176.940 175.510 -0.278 0.000 1.028 97 N CA 1.096 54.026 53.050 -0.199 0.000 0.893 97 N CB -0.325 37.972 38.487 -0.316 0.000 0.967 97 N HN 0.492 nan 8.380 nan 0.000 0.440 98 F N 1.658 121.563 119.950 -0.076 0.000 2.171 98 F HA -0.053 4.460 4.527 -0.023 0.000 0.300 98 F C 2.215 177.973 175.800 -0.070 0.000 1.090 98 F CA 1.001 58.957 58.000 -0.072 0.000 1.293 98 F CB -0.079 38.881 39.000 -0.067 0.000 1.013 98 F HN -0.044 nan 8.300 nan 0.000 0.486 99 K N 0.287 120.734 120.400 0.078 0.000 2.097 99 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 99 K C 1.984 178.546 176.600 -0.063 0.000 1.050 99 K CA 1.185 57.477 56.287 0.009 0.000 0.938 99 K CB -0.362 32.121 32.500 -0.027 0.000 0.718 99 K HN 0.284 nan 8.250 nan 0.000 0.442 100 L N 0.454 121.560 121.223 -0.194 0.000 2.027 100 L HA -0.178 4.156 4.340 -0.009 0.000 0.206 100 L C 2.413 179.229 176.870 -0.090 0.000 1.074 100 L CA 0.606 55.231 54.840 -0.359 0.000 0.745 100 L CB -0.495 41.185 42.059 -0.632 0.000 0.898 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 L N -0.435 120.731 121.223 -0.095 0.000 2.056 101 L HA -0.138 4.196 4.340 -0.009 0.000 0.207 101 L C 2.619 179.492 176.870 0.006 0.000 1.078 101 L CA 1.685 56.489 54.840 -0.060 0.000 0.749 101 L CB -0.561 41.427 42.059 -0.118 0.000 0.901 101 L HN 0.075 nan 8.230 nan 0.000 0.433 102 S N -1.118 114.606 115.700 0.039 0.000 2.365 102 S HA -0.315 4.149 4.470 -0.009 0.000 0.225 102 S C 1.956 176.627 174.600 0.118 0.000 1.039 102 S CA 1.622 59.872 58.200 0.083 0.000 1.033 102 S CB -0.693 62.562 63.200 0.093 0.000 0.887 102 S HN 0.780 nan 8.310 nan 0.000 0.447 103 H N 0.615 119.713 119.070 0.047 0.000 2.319 103 H HA -0.080 4.476 4.556 0.001 0.000 0.299 103 H C 2.116 177.491 175.328 0.077 0.000 1.092 103 H CA 1.840 57.936 56.048 0.081 0.000 1.302 103 H CB -0.802 29.014 29.762 0.090 0.000 1.373 103 H HN 0.391 nan 8.280 nan 0.000 0.497 104 C N 0.088 119.350 119.300 -0.063 0.000 2.435 104 C HA -0.021 4.433 4.460 -0.009 0.000 0.279 104 C C 2.961 177.876 174.990 -0.125 0.000 1.321 104 C CA 0.714 59.651 59.018 -0.135 0.000 1.752 104 C CB -1.125 26.603 27.740 -0.020 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N 0.169 121.362 121.223 -0.050 0.000 2.056 105 L HA -0.141 4.193 4.340 -0.009 0.000 0.207 105 L C 2.586 179.438 176.870 -0.030 0.000 1.078 105 L CA 1.329 56.164 54.840 -0.008 0.000 0.749 105 L CB -0.539 41.556 42.059 0.061 0.000 0.901 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 L N -1.093 120.114 121.223 -0.026 0.000 2.017 106 L HA -0.204 4.130 4.340 -0.009 0.000 0.208 106 L C 2.562 179.244 176.870 -0.313 0.000 1.073 106 L CA 0.951 55.766 54.840 -0.042 0.000 0.745 106 L CB -0.565 41.548 42.059 0.091 0.000 0.894 106 L HN 0.076 nan 8.230 nan 0.000 0.432 107 V N -0.350 119.355 119.914 -0.347 0.000 2.332 107 V HA -0.303 3.811 4.120 -0.009 0.000 0.248 107 V C 2.576 178.445 176.094 -0.374 0.000 1.055 107 V CA 2.398 64.455 62.300 -0.405 0.000 1.038 107 V CB -0.736 30.843 31.823 -0.406 0.000 0.651 107 V HN 0.499 nan 8.190 nan 0.000 0.450 108 T N 0.327 114.717 114.554 -0.272 0.000 2.708 108 T HA -0.134 4.211 4.350 -0.009 0.000 0.266 108 T C 1.883 176.421 174.700 -0.270 0.000 1.037 108 T CA 1.560 63.530 62.100 -0.217 0.000 1.146 108 T CB -0.292 68.500 68.868 -0.127 0.000 0.865 108 T HN 0.295 nan 8.240 nan 0.000 0.435 109 L N 0.755 121.820 121.223 -0.264 0.000 2.017 109 L HA -0.108 4.226 4.340 -0.009 0.000 0.208 109 L C 3.096 179.691 176.870 -0.459 0.000 1.073 109 L CA 1.303 56.003 54.840 -0.233 0.000 0.745 109 L CB -0.753 41.280 42.059 -0.044 0.000 0.894 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N 0.084 122.343 122.820 -0.935 0.000 1.940 110 A HA -0.196 4.119 4.320 -0.009 0.000 0.219 110 A C 2.465 179.731 177.584 -0.531 0.000 1.176 110 A CA 1.820 53.168 52.037 -1.149 0.000 0.631 110 A CB -0.671 17.489 19.000 -1.400 0.000 0.814 110 A HN 0.426 nan 8.150 nan 0.000 0.446 111 A N -2.113 120.425 122.820 -0.470 0.000 2.066 111 A HA -0.092 4.223 4.320 -0.009 0.000 0.218 111 A C 1.834 179.094 177.584 -0.540 0.000 1.157 111 A CA 1.354 53.118 52.037 -0.455 0.000 0.670 111 A CB -0.552 18.158 19.000 -0.484 0.000 0.804 111 A HN 0.679 nan 8.150 nan 0.000 0.453 112 H N -1.754 117.099 119.070 -0.362 0.000 2.827 112 H HA 0.335 4.885 4.556 -0.010 0.000 0.269 112 H C -0.344 174.895 175.328 -0.149 0.000 1.031 112 H CA 0.136 55.995 56.048 -0.314 0.000 1.202 112 H CB 0.490 29.876 29.762 -0.626 0.000 1.511 112 H HN 0.304 nan 8.280 nan 0.000 0.517 113 L N 2.765 123.973 121.223 -0.025 0.000 2.581 113 L HA 0.226 4.560 4.340 -0.009 0.000 0.241 113 L C -1.747 175.159 176.870 0.059 0.000 1.265 113 L CA -1.464 53.408 54.840 0.055 0.000 0.954 113 L CB 1.432 43.563 42.059 0.120 0.000 1.269 113 L HN -0.103 nan 8.230 nan 0.000 0.475 114 P HA -0.207 nan 4.420 nan 0.000 0.215 114 P C 1.489 178.830 177.300 0.069 0.000 1.157 114 P CA 1.521 64.640 63.100 0.032 0.000 0.868 114 P CB 0.475 32.177 31.700 0.004 0.000 0.788 115 A N -0.273 122.584 122.820 0.062 0.000 1.897 115 A HA -0.160 4.154 4.320 -0.009 0.000 0.215 115 A C 2.351 179.985 177.584 0.083 0.000 1.181 115 A CA 1.732 53.806 52.037 0.062 0.000 0.620 115 A CB -1.179 17.848 19.000 0.045 0.000 0.821 115 A HN 0.132 nan 8.150 nan 0.000 0.443 116 E N -0.945 119.318 120.200 0.106 0.000 2.152 116 E HA -0.048 4.297 4.350 -0.009 0.000 0.192 116 E C 0.424 177.119 176.600 0.159 0.000 0.983 116 E CA 0.339 56.810 56.400 0.118 0.000 0.818 116 E CB -0.283 29.491 29.700 0.123 0.000 0.758 116 E HN 0.424 nan 8.360 nan 0.000 0.467 117 F N 2.384 122.349 119.950 0.025 0.000 2.651 117 F HA 0.126 4.645 4.527 -0.013 0.000 0.369 117 F C 0.157 175.988 175.800 0.051 0.000 1.187 117 F CA -0.067 57.950 58.000 0.029 0.000 1.335 117 F CB -0.714 38.279 39.000 -0.012 0.000 1.707 117 F HN -0.149 nan 8.300 nan 0.000 0.637 118 T N 0.076 114.599 114.554 -0.051 0.000 2.766 118 T HA 0.201 4.545 4.350 -0.009 0.000 0.295 118 T C -1.450 173.154 174.700 -0.160 0.000 1.024 118 T CA -1.485 60.578 62.100 -0.061 0.000 1.018 118 T CB 1.078 69.928 68.868 -0.029 0.000 1.002 118 T HN 0.078 nan 8.240 nan 0.000 0.532 119 P HA -0.093 nan 4.420 nan 0.000 0.216 119 P C 1.659 178.876 177.300 -0.139 0.000 1.153 119 P CA 1.697 64.732 63.100 -0.108 0.000 0.858 119 P CB -0.319 31.344 31.700 -0.062 0.000 0.789 120 A N -0.912 121.851 122.820 -0.096 0.000 1.898 120 A HA -0.136 4.178 4.320 -0.009 0.000 0.216 120 A C 2.327 179.861 177.584 -0.083 0.000 1.181 120 A CA 1.721 53.711 52.037 -0.077 0.000 0.620 120 A CB -1.581 17.392 19.000 -0.045 0.000 0.819 120 A HN 0.038 nan 8.150 nan 0.000 0.442 121 V N -0.464 119.389 119.914 -0.102 0.000 2.453 121 V HA -0.254 3.861 4.120 -0.009 0.000 0.247 121 V C 2.384 178.400 176.094 -0.131 0.000 1.048 121 V CA 2.098 64.347 62.300 -0.086 0.000 1.049 121 V CB -1.046 30.744 31.823 -0.054 0.000 0.672 121 V HN 0.858 nan 8.190 nan 0.000 0.457 122 H N 0.480 119.237 119.070 -0.520 0.000 2.289 122 H HA -0.237 4.312 4.556 -0.012 0.000 0.296 122 H C 2.280 177.490 175.328 -0.197 0.000 1.091 122 H CA 1.678 57.329 56.048 -0.661 0.000 1.274 122 H CB 0.043 29.212 29.762 -0.988 0.000 1.364 122 H HN 0.401 nan 8.280 nan 0.000 0.490 123 A N 0.523 123.266 122.820 -0.127 0.000 1.869 123 A HA -0.257 4.058 4.320 -0.009 0.000 0.218 123 A C 2.652 180.246 177.584 0.016 0.000 1.203 123 A CA 2.374 54.356 52.037 -0.091 0.000 0.638 123 A CB -1.186 17.751 19.000 -0.105 0.000 0.831 123 A HN 0.572 nan 8.150 nan 0.000 0.450 124 S N -0.134 115.578 115.700 0.020 0.000 2.370 124 S HA -0.151 4.314 4.470 -0.009 0.000 0.226 124 S C 1.845 176.528 174.600 0.139 0.000 1.033 124 S CA 1.630 59.867 58.200 0.062 0.000 1.011 124 S CB -0.550 62.672 63.200 0.036 0.000 0.852 124 S HN 0.467 nan 8.310 nan 0.000 0.457 125 L N 1.064 122.380 121.223 0.156 0.000 2.046 125 L HA -0.171 4.164 4.340 -0.009 0.000 0.208 125 L C 2.419 179.463 176.870 0.289 0.000 1.077 125 L CA 1.558 56.553 54.840 0.259 0.000 0.747 125 L CB -0.609 41.613 42.059 0.272 0.000 0.896 125 L HN 0.281 nan 8.230 nan 0.000 0.432 126 D N 0.104 120.650 120.400 0.243 0.000 2.123 126 D HA -0.222 4.412 4.640 -0.009 0.000 0.196 126 D C 2.158 178.543 176.300 0.141 0.000 0.992 126 D CA 1.485 55.606 54.000 0.201 0.000 0.833 126 D CB 0.161 41.070 40.800 0.181 0.000 0.954 126 D HN 0.131 nan 8.370 nan 0.000 0.455 127 K N -0.894 119.582 120.400 0.127 0.000 2.057 127 K HA -0.114 4.200 4.320 -0.009 0.000 0.206 127 K C 2.028 178.696 176.600 0.112 0.000 1.050 127 K CA 0.926 57.270 56.287 0.095 0.000 0.935 127 K CB -0.338 32.211 32.500 0.082 0.000 0.715 127 K HN 0.201 nan 8.250 nan 0.000 0.439 128 F N 1.960 121.935 119.950 0.041 0.000 2.069 128 F HA -0.191 4.333 4.527 -0.006 0.000 0.298 128 F C 1.697 177.523 175.800 0.042 0.000 1.113 128 F CA 1.466 59.489 58.000 0.039 0.000 1.214 128 F CB -0.303 38.728 39.000 0.051 0.000 0.978 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N -0.137 121.025 121.223 -0.103 0.000 2.093 129 L HA -0.114 4.220 4.340 -0.009 0.000 0.208 129 L C 2.790 179.573 176.870 -0.145 0.000 1.085 129 L CA 0.972 55.697 54.840 -0.192 0.000 0.755 129 L CB -1.203 40.882 42.059 0.044 0.000 0.904 129 L HN 0.261 nan 8.230 nan 0.000 0.435 130 A N -0.474 122.310 122.820 -0.060 0.000 1.933 130 A HA -0.188 4.127 4.320 -0.009 0.000 0.218 130 A C 2.517 180.034 177.584 -0.111 0.000 1.175 130 A CA 2.096 54.101 52.037 -0.053 0.000 0.628 130 A CB -0.525 18.468 19.000 -0.011 0.000 0.814 130 A HN 0.372 nan 8.150 nan 0.000 0.444 131 S N -0.476 115.139 115.700 -0.141 0.000 2.368 131 S HA -0.111 4.353 4.470 -0.009 0.000 0.224 131 S C 1.906 176.373 174.600 -0.222 0.000 1.029 131 S CA 1.331 59.441 58.200 -0.151 0.000 0.988 131 S CB -0.464 62.671 63.200 -0.108 0.000 0.838 131 S HN 0.347 nan 8.310 nan 0.000 0.462 132 V N 1.879 121.581 119.914 -0.353 0.000 2.287 132 V HA -0.186 3.928 4.120 -0.009 0.000 0.248 132 V C 2.450 178.380 176.094 -0.273 0.000 1.053 132 V CA 1.991 64.086 62.300 -0.342 0.000 1.027 132 V CB -1.000 30.540 31.823 -0.473 0.000 0.646 132 V HN 0.429 nan 8.190 nan 0.000 0.447 133 S N -0.325 115.234 115.700 -0.235 0.000 2.370 133 S HA -0.228 4.236 4.470 -0.009 0.000 0.226 133 S C 2.069 176.433 174.600 -0.392 0.000 1.033 133 S CA 2.019 60.039 58.200 -0.300 0.000 1.011 133 S CB -0.494 62.644 63.200 -0.103 0.000 0.852 133 S HN 0.705 nan 8.310 nan 0.000 0.457 134 T N 2.155 116.563 114.554 -0.243 0.000 2.708 134 T HA -0.075 4.269 4.350 -0.009 0.000 0.266 134 T C 1.959 176.526 174.700 -0.222 0.000 1.037 134 T CA 1.346 63.328 62.100 -0.196 0.000 1.146 134 T CB -0.488 68.306 68.868 -0.123 0.000 0.865 134 T HN 0.203 nan 8.240 nan 0.000 0.435 135 V N 1.580 121.363 119.914 -0.219 0.000 2.287 135 V HA -0.114 4.001 4.120 -0.009 0.000 0.248 135 V C 2.398 178.325 176.094 -0.278 0.000 1.053 135 V CA 1.534 63.711 62.300 -0.205 0.000 1.027 135 V CB -0.671 31.054 31.823 -0.164 0.000 0.646 135 V HN 0.454 nan 8.190 nan 0.000 0.447 136 L N 0.630 121.618 121.223 -0.391 0.000 2.465 136 L HA -0.049 4.286 4.340 -0.009 0.000 0.224 136 L C 2.033 178.515 176.870 -0.646 0.000 1.145 136 L CA 1.487 56.030 54.840 -0.495 0.000 0.834 136 L CB -0.653 41.080 42.059 -0.543 0.000 0.944 136 L HN 0.577 nan 8.230 nan 0.000 0.451 137 T N -5.475 108.719 114.554 -0.599 0.000 3.134 137 T HA 0.052 4.396 4.350 -0.009 0.000 0.260 137 T C 1.552 176.093 174.700 -0.265 0.000 1.027 137 T CA 0.322 62.168 62.100 -0.423 0.000 0.913 137 T CB 0.150 68.888 68.868 -0.218 0.000 1.046 137 T HN 0.258 nan 8.240 nan 0.000 0.553 138 S N 0.810 116.350 115.700 -0.267 0.000 2.522 138 S HA 0.138 4.603 4.470 -0.009 0.000 0.227 138 S C 1.756 176.275 174.600 -0.136 0.000 0.986 138 S CA -0.248 57.861 58.200 -0.151 0.000 0.929 138 S CB -0.142 62.978 63.200 -0.133 0.000 0.769 138 S HN 0.236 nan 8.310 nan 0.000 0.529 139 K N 0.801 121.038 120.400 -0.272 0.000 2.168 139 K HA 0.196 4.510 4.320 -0.009 0.000 0.201 139 K C -0.170 176.406 176.600 -0.041 0.000 1.049 139 K CA -0.016 56.156 56.287 -0.193 0.000 0.974 139 K CB -0.664 31.620 32.500 -0.359 0.000 0.792 139 K HN 0.526 nan 8.250 nan 0.000 0.463 140 Y N 2.514 122.863 120.300 0.081 0.000 3.083 140 Y HA -0.202 4.344 4.550 -0.005 0.000 0.350 140 Y C 1.152 177.109 175.900 0.096 0.000 1.266 140 Y CA 0.680 58.853 58.100 0.122 0.000 1.594 140 Y CB -0.283 38.223 38.460 0.076 0.000 1.179 140 Y HN 0.174 nan 8.280 nan 0.000 0.602 141 R N 0.000 120.624 120.500 0.207 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 141 R CA 0.000 56.207 56.100 0.179 0.000 0.921 141 R CB 0.000 30.412 30.300 0.187 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535