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 2hhe_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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 6.564 127.806 121.223 0.031 0.000 2.433 2 L HA 0.397 4.738 4.340 0.001 0.000 0.284 2 L C 1.117 178.003 176.870 0.027 0.000 1.120 2 L CA 0.393 55.259 54.840 0.044 0.000 0.879 2 L CB 1.138 43.242 42.059 0.075 0.000 1.232 2 L HN 0.956 nan 8.230 nan 0.000 0.454 3 S N 4.529 120.241 115.700 0.019 0.000 2.596 3 S HA 0.231 4.702 4.470 0.001 0.000 0.260 3 S C -1.397 173.209 174.600 0.009 0.000 1.336 3 S CA -1.059 57.148 58.200 0.011 0.000 0.993 3 S CB 0.679 63.883 63.200 0.007 0.000 0.923 3 S HN 0.431 nan 8.310 nan 0.000 0.567 4 P HA -0.103 nan 4.420 nan 0.000 0.215 4 P C 1.613 178.912 177.300 -0.001 0.000 1.157 4 P CA 2.004 65.105 63.100 0.002 0.000 0.868 4 P CB -0.531 31.169 31.700 0.001 0.000 0.788 5 A N 0.863 123.682 122.820 -0.000 0.000 1.892 5 A HA -0.244 4.077 4.320 0.001 0.000 0.218 5 A C 2.085 179.668 177.584 -0.002 0.000 1.188 5 A CA 2.377 54.413 52.037 -0.002 0.000 0.631 5 A CB -1.536 17.463 19.000 -0.002 0.000 0.822 5 A HN 0.129 nan 8.150 nan 0.000 0.447 6 D N -0.167 120.235 120.400 0.004 0.000 2.149 6 D HA -0.157 4.484 4.640 0.001 0.000 0.198 6 D C 1.902 178.196 176.300 -0.009 0.000 0.990 6 D CA 1.603 55.609 54.000 0.009 0.000 0.839 6 D CB -0.301 40.518 40.800 0.031 0.000 0.948 6 D HN 0.573 nan 8.370 nan 0.000 0.460 7 K N 0.230 120.622 120.400 -0.012 0.000 2.057 7 K HA -0.049 4.271 4.320 0.001 0.000 0.206 7 K C 2.245 178.817 176.600 -0.048 0.000 1.050 7 K CA 1.055 57.319 56.287 -0.038 0.000 0.935 7 K CB -0.207 32.281 32.500 -0.021 0.000 0.715 7 K HN 0.063 nan 8.250 nan 0.000 0.439 8 T N 1.720 116.260 114.554 -0.024 0.000 2.674 8 T HA -0.126 4.224 4.350 0.001 0.000 0.265 8 T C 1.583 176.276 174.700 -0.012 0.000 1.039 8 T CA 1.602 63.692 62.100 -0.016 0.000 1.150 8 T CB -0.372 68.492 68.868 -0.007 0.000 0.864 8 T HN 0.183 nan 8.240 nan 0.000 0.427 9 N N 1.028 119.723 118.700 -0.009 0.000 2.036 9 N HA -0.100 4.641 4.740 0.001 0.000 0.195 9 N C 1.966 177.479 175.510 0.004 0.000 1.037 9 N CA 0.942 53.994 53.050 0.004 0.000 0.855 9 N CB -1.078 37.413 38.487 0.007 0.000 1.033 9 N HN 0.205 nan 8.380 nan 0.000 0.423 10 V N 1.174 121.058 119.914 -0.050 0.000 2.233 10 V HA -0.240 3.881 4.120 0.001 0.000 0.247 10 V C 2.216 178.271 176.094 -0.065 0.000 1.050 10 V CA 1.665 63.881 62.300 -0.141 0.000 1.010 10 V CB -0.468 31.093 31.823 -0.437 0.000 0.637 10 V HN 0.312 nan 8.190 nan 0.000 0.444 11 K N -0.115 120.244 120.400 -0.069 0.000 2.063 11 K HA -0.155 4.165 4.320 0.001 0.000 0.208 11 K C 2.299 178.931 176.600 0.053 0.000 1.048 11 K CA 1.469 57.755 56.287 -0.002 0.000 0.928 11 K CB -0.496 31.988 32.500 -0.026 0.000 0.713 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 A N 1.550 124.390 122.820 0.033 0.000 1.842 12 A HA -0.230 4.091 4.320 0.001 0.000 0.217 12 A C 2.399 180.021 177.584 0.062 0.000 1.206 12 A CA 2.330 54.391 52.037 0.040 0.000 0.630 12 A CB -1.208 17.809 19.000 0.029 0.000 0.839 12 A HN 0.369 nan 8.150 nan 0.000 0.447 13 A N -2.160 120.712 122.820 0.087 0.000 1.948 13 A HA -0.229 4.091 4.320 0.001 0.000 0.220 13 A C 2.129 179.775 177.584 0.104 0.000 1.177 13 A CA 1.523 53.628 52.037 0.112 0.000 0.636 13 A CB -0.895 18.206 19.000 0.168 0.000 0.815 13 A HN 0.847 nan 8.150 nan 0.000 0.449 14 W N 0.612 121.902 121.300 -0.016 0.000 2.467 14 W HA -0.077 4.583 4.660 0.001 0.000 0.275 14 W C 2.050 178.562 176.519 -0.010 0.000 1.239 14 W CA 1.122 58.456 57.345 -0.019 0.000 1.266 14 W CB -0.315 29.099 29.460 -0.077 0.000 1.112 14 W HN 0.413 nan 8.180 nan 0.000 0.576 15 G N 0.913 109.754 108.800 0.069 0.000 2.433 15 G HA2 -0.301 3.659 3.960 0.001 0.000 0.216 15 G HA3 -0.301 3.659 3.960 0.001 0.000 0.216 15 G C 1.642 176.507 174.900 -0.059 0.000 1.186 15 G CA 0.922 46.029 45.100 0.012 0.000 0.779 15 G HN -0.012 nan 8.290 nan 0.000 0.543 16 K N 0.365 120.736 120.400 -0.049 0.000 2.103 16 K HA -0.049 4.272 4.320 0.001 0.000 0.207 16 K C 2.702 179.235 176.600 -0.112 0.000 1.048 16 K CA 0.946 57.200 56.287 -0.054 0.000 0.930 16 K CB -0.655 31.835 32.500 -0.017 0.000 0.716 16 K HN 0.250 nan 8.250 nan 0.000 0.444 17 V N 0.224 119.995 119.914 -0.238 0.000 2.392 17 V HA -0.225 3.895 4.120 0.001 0.000 0.249 17 V C 1.868 177.767 176.094 -0.326 0.000 1.059 17 V CA 1.583 63.650 62.300 -0.388 0.000 1.051 17 V CB -1.311 30.050 31.823 -0.771 0.000 0.658 17 V HN 0.628 nan 8.190 nan 0.000 0.455 18 G N 0.280 108.911 108.800 -0.281 0.000 2.652 18 G HA2 -0.329 3.632 3.960 0.001 0.000 0.318 18 G HA3 -0.329 3.632 3.960 0.001 0.000 0.318 18 G C 0.926 175.686 174.900 -0.234 0.000 1.295 18 G CA 0.726 45.726 45.100 -0.166 0.000 0.999 18 G HN 1.289 nan 8.290 nan 0.000 0.548 19 A N -0.770 121.912 122.820 -0.231 0.000 2.259 19 A HA 0.302 4.623 4.320 0.001 0.000 0.208 19 A C 1.665 178.910 177.584 -0.565 0.000 1.201 19 A CA 1.459 53.300 52.037 -0.327 0.000 0.824 19 A CB -0.469 18.372 19.000 -0.265 0.000 0.838 19 A HN 0.676 nan 8.150 nan 0.000 0.485 20 H N -0.613 118.170 119.070 -0.479 0.000 2.482 20 H HA 0.043 4.600 4.556 0.001 0.000 0.286 20 H C 2.540 177.326 175.328 -0.903 0.000 1.017 20 H CA 0.914 56.488 56.048 -0.790 0.000 1.322 20 H CB -0.185 28.820 29.762 -1.262 0.000 1.426 20 H HN 0.557 nan 8.280 nan 0.000 0.546 21 A N 1.244 123.675 122.820 -0.648 0.000 1.923 21 A HA -0.302 4.019 4.320 0.001 0.000 0.222 21 A C 2.811 180.296 177.584 -0.164 0.000 1.258 21 A CA 2.336 54.143 52.037 -0.383 0.000 0.670 21 A CB -1.490 17.396 19.000 -0.191 0.000 0.834 21 A HN 0.506 nan 8.150 nan 0.000 0.470 22 G N -1.304 107.410 108.800 -0.142 0.000 2.442 22 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 22 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 22 G C 1.482 176.351 174.900 -0.051 0.000 1.141 22 G CA 1.292 46.352 45.100 -0.068 0.000 0.763 22 G HN 0.744 nan 8.290 nan 0.000 0.554 23 E N -0.928 119.217 120.200 -0.092 0.000 2.112 23 E HA -0.080 4.271 4.350 0.001 0.000 0.190 23 E C 2.052 178.733 176.600 0.135 0.000 0.979 23 E CA 0.402 56.810 56.400 0.013 0.000 0.814 23 E CB -0.090 29.625 29.700 0.025 0.000 0.762 23 E HN 0.475 nan 8.360 nan 0.000 0.460 24 Y N 0.077 120.283 120.300 -0.158 0.000 2.373 24 Y HA 0.063 4.613 4.550 0.001 0.000 0.293 24 Y C 2.231 178.066 175.900 -0.108 0.000 1.129 24 Y CA 0.886 58.860 58.100 -0.209 0.000 1.226 24 Y CB -1.085 37.206 38.460 -0.282 0.000 1.000 24 Y HN 0.143 nan 8.280 nan 0.000 0.549 25 G N -0.097 108.756 108.800 0.088 0.000 2.464 25 G HA2 -0.202 3.758 3.960 0.001 0.000 0.214 25 G HA3 -0.202 3.758 3.960 0.001 0.000 0.214 25 G C 2.017 176.908 174.900 -0.016 0.000 1.218 25 G CA 1.355 46.478 45.100 0.038 0.000 0.794 25 G HN 0.412 nan 8.290 nan 0.000 0.542 26 A N 0.723 123.533 122.820 -0.017 0.000 1.917 26 A HA -0.148 4.173 4.320 0.001 0.000 0.219 26 A C 2.194 179.743 177.584 -0.058 0.000 1.182 26 A CA 2.314 54.330 52.037 -0.035 0.000 0.633 26 A CB -0.597 18.386 19.000 -0.029 0.000 0.819 26 A HN 0.556 nan 8.150 nan 0.000 0.448 27 E N -0.238 119.942 120.200 -0.033 0.000 2.051 27 E HA -0.109 4.242 4.350 0.001 0.000 0.192 27 E C 2.148 178.701 176.600 -0.079 0.000 0.991 27 E CA 1.125 57.502 56.400 -0.039 0.000 0.799 27 E CB -0.326 29.364 29.700 -0.017 0.000 0.748 27 E HN 0.526 nan 8.360 nan 0.000 0.449 28 A N 1.191 123.963 122.820 -0.080 0.000 1.917 28 A HA -0.201 4.120 4.320 0.001 0.000 0.219 28 A C 2.234 179.706 177.584 -0.187 0.000 1.182 28 A CA 1.491 53.471 52.037 -0.095 0.000 0.633 28 A CB -0.787 18.187 19.000 -0.043 0.000 0.819 28 A HN 0.349 nan 8.150 nan 0.000 0.448 29 L N -1.149 119.922 121.223 -0.253 0.000 1.994 29 L HA -0.223 4.117 4.340 0.001 0.000 0.208 29 L C 2.709 179.117 176.870 -0.770 0.000 1.071 29 L CA 1.962 56.447 54.840 -0.591 0.000 0.745 29 L CB -0.556 41.268 42.059 -0.392 0.000 0.892 29 L HN 0.608 nan 8.230 nan 0.000 0.431 30 E N 0.210 120.207 120.200 -0.338 0.000 2.097 30 E HA -0.262 4.088 4.350 0.001 0.000 0.196 30 E C 2.354 178.884 176.600 -0.116 0.000 1.000 30 E CA 1.267 57.584 56.400 -0.138 0.000 0.804 30 E CB 0.070 29.738 29.700 -0.054 0.000 0.740 30 E HN 0.296 nan 8.360 nan 0.000 0.454 31 R N -0.118 120.305 120.500 -0.128 0.000 2.091 31 R HA -0.171 4.170 4.340 0.001 0.000 0.238 31 R C 2.544 178.803 176.300 -0.068 0.000 1.136 31 R CA 1.774 57.825 56.100 -0.081 0.000 0.959 31 R CB -0.365 29.891 30.300 -0.073 0.000 0.856 31 R HN 0.373 nan 8.270 nan 0.000 0.437 32 M N 0.145 119.672 119.600 -0.122 0.000 2.067 32 M HA -0.169 4.312 4.480 0.001 0.000 0.260 32 M C 1.523 177.874 176.300 0.085 0.000 1.069 32 M CA 1.836 57.130 55.300 -0.011 0.000 1.117 32 M CB -0.092 32.378 32.600 -0.217 0.000 1.334 32 M HN -0.020 nan 8.290 nan 0.000 0.407 33 F N 0.598 120.599 119.950 0.085 0.000 2.161 33 F HA -0.165 4.363 4.527 0.001 0.000 0.300 33 F C 2.009 177.838 175.800 0.048 0.000 1.089 33 F CA 1.205 59.246 58.000 0.069 0.000 1.282 33 F CB -1.258 37.759 39.000 0.028 0.000 1.010 33 F HN 0.179 nan 8.300 nan 0.000 0.485 34 L N -1.736 119.571 121.223 0.140 0.000 2.202 34 L HA -0.021 4.320 4.340 0.001 0.000 0.205 34 L C 2.358 179.193 176.870 -0.059 0.000 1.083 34 L CA 0.687 55.558 54.840 0.051 0.000 0.790 34 L CB -0.705 41.373 42.059 0.031 0.000 0.942 34 L HN -0.038 nan 8.230 nan 0.000 0.452 35 S N -0.565 115.036 115.700 -0.165 0.000 2.414 35 S HA 0.069 4.539 4.470 0.001 0.000 0.227 35 S C 0.187 174.357 174.600 -0.717 0.000 1.022 35 S CA 0.893 58.760 58.200 -0.555 0.000 0.958 35 S CB 0.076 62.798 63.200 -0.795 0.000 0.797 35 S HN 0.197 nan 8.310 nan 0.000 0.493 36 F N 0.683 120.694 119.950 0.101 0.000 2.809 36 F HA 0.378 4.905 4.527 0.001 0.000 0.369 36 F C -2.328 173.567 175.800 0.158 0.000 1.225 36 F CA -2.398 55.668 58.000 0.110 0.000 1.201 36 F CB 1.263 40.322 39.000 0.098 0.000 1.527 36 F HN -0.060 nan 8.300 nan 0.000 0.565 37 P HA -0.119 nan 4.420 nan 0.000 0.228 37 P C 1.677 179.102 177.300 0.208 0.000 1.151 37 P CA 1.355 64.583 63.100 0.214 0.000 0.770 37 P CB -0.166 31.612 31.700 0.131 0.000 0.786 38 T N -2.417 112.270 114.554 0.221 0.000 2.746 38 T HA -0.180 4.170 4.350 0.001 0.000 0.267 38 T C 1.838 176.689 174.700 0.251 0.000 1.039 38 T CA 2.255 64.465 62.100 0.184 0.000 1.142 38 T CB -2.019 66.947 68.868 0.163 0.000 0.866 38 T HN 0.248 nan 8.240 nan 0.000 0.444 39 T N -0.137 114.630 114.554 0.354 0.000 2.946 39 T HA -0.048 4.303 4.350 0.001 0.000 0.271 39 T C 1.775 176.805 174.700 0.550 0.000 1.104 39 T CA 1.183 63.582 62.100 0.499 0.000 1.114 39 T CB -0.631 68.522 68.868 0.475 0.000 0.867 39 T HN 0.494 nan 8.240 nan 0.000 0.513 40 K N 1.010 121.608 120.400 0.331 0.000 2.365 40 K HA -0.005 4.315 4.320 0.001 0.000 0.199 40 K C 2.623 179.282 176.600 0.098 0.000 1.045 40 K CA 1.222 57.582 56.287 0.121 0.000 0.962 40 K CB -0.296 32.218 32.500 0.022 0.000 0.759 40 K HN 0.697 nan 8.250 nan 0.000 0.469 41 T N -1.344 113.235 114.554 0.042 0.000 2.778 41 T HA -0.220 4.131 4.350 0.001 0.000 0.269 41 T C 1.509 176.000 174.700 -0.348 0.000 1.050 41 T CA 1.179 63.158 62.100 -0.202 0.000 1.137 41 T CB -0.454 68.221 68.868 -0.322 0.000 0.860 41 T HN 0.218 nan 8.240 nan 0.000 0.468 42 Y N 0.074 120.348 120.300 -0.043 0.000 2.529 42 Y HA 0.416 4.966 4.550 0.001 0.000 0.290 42 Y C 0.510 176.099 175.900 -0.519 0.000 1.177 42 Y CA -0.759 57.173 58.100 -0.279 0.000 1.305 42 Y CB -0.231 37.997 38.460 -0.387 0.000 1.047 42 Y HN 0.242 nan 8.280 nan 0.000 0.522 43 F N 0.490 120.390 119.950 -0.083 0.000 2.623 43 F HA 0.328 4.855 4.527 0.001 0.000 0.361 43 F C -1.843 173.861 175.800 -0.160 0.000 1.469 43 F CA -2.040 55.784 58.000 -0.294 0.000 1.126 43 F CB 0.871 39.474 39.000 -0.663 0.000 1.221 43 F HN -0.132 nan 8.300 nan 0.000 0.536 44 P HA -0.166 nan 4.420 nan 0.000 0.229 44 P C 1.184 178.599 177.300 0.193 0.000 1.160 44 P CA 1.455 64.629 63.100 0.125 0.000 0.777 44 P CB -0.065 31.672 31.700 0.061 0.000 0.814 45 H N -2.543 116.556 119.070 0.049 0.000 2.535 45 H HA 0.136 4.692 4.556 0.001 0.000 0.273 45 H C 0.379 175.895 175.328 0.313 0.000 0.983 45 H CA -0.444 55.683 56.048 0.133 0.000 1.238 45 H CB -1.072 28.755 29.762 0.107 0.000 1.412 45 H HN 0.002 nan 8.280 nan 0.000 0.562 46 F N 2.623 122.367 119.950 -0.343 0.000 2.384 46 F HA 0.180 4.708 4.527 0.001 0.000 0.338 46 F C 0.659 176.383 175.800 -0.127 0.000 1.103 46 F CA -1.529 56.321 58.000 -0.250 0.000 1.157 46 F CB 0.906 39.744 39.000 -0.270 0.000 1.167 46 F HN 0.020 nan 8.300 nan 0.000 0.529 47 D N 3.826 124.225 120.400 -0.001 0.000 2.339 47 D HA 0.120 4.760 4.640 0.001 0.000 0.256 47 D C 0.471 176.750 176.300 -0.034 0.000 1.214 47 D CA 0.244 54.229 54.000 -0.025 0.000 0.877 47 D CB 0.585 41.353 40.800 -0.053 0.000 1.111 47 D HN 0.511 nan 8.370 nan 0.000 0.478 48 L N 2.570 123.786 121.223 -0.012 0.000 2.640 48 L HA 0.058 4.398 4.340 0.001 0.000 0.230 48 L C 1.004 177.891 176.870 0.028 0.000 1.123 48 L CA -0.151 54.677 54.840 -0.020 0.000 0.900 48 L CB -0.102 41.889 42.059 -0.113 0.000 1.146 48 L HN 0.333 nan 8.230 nan 0.000 0.484 49 S N -1.601 114.112 115.700 0.021 0.000 2.573 49 S HA -0.026 4.445 4.470 0.001 0.000 0.277 49 S C 0.066 174.691 174.600 0.041 0.000 1.346 49 S CA -0.400 57.830 58.200 0.049 0.000 1.034 49 S CB 0.387 63.611 63.200 0.041 0.000 0.879 49 S HN 0.309 nan 8.310 nan 0.000 0.528 50 H N 0.950 120.039 119.070 0.032 0.000 3.094 50 H HA 0.365 4.922 4.556 0.001 0.000 0.320 50 H C 1.620 176.958 175.328 0.016 0.000 1.000 50 H CA 1.782 57.847 56.048 0.029 0.000 1.413 50 H CB -0.285 29.489 29.762 0.021 0.000 1.405 50 H HN 1.145 nan 8.280 nan 0.000 0.586 51 G N 2.817 111.399 108.800 -0.362 0.000 2.213 51 G HA2 -0.325 3.635 3.960 0.001 0.000 0.236 51 G HA3 -0.325 3.635 3.960 0.001 0.000 0.236 51 G C 0.511 175.357 174.900 -0.090 0.000 0.991 51 G CA 0.228 45.252 45.100 -0.126 0.000 0.629 51 G HN 0.874 nan 8.290 nan 0.000 0.517 52 S N 0.974 116.617 115.700 -0.095 0.000 2.673 52 S HA 0.423 4.893 4.470 0.001 0.000 0.308 52 S C 1.875 176.405 174.600 -0.117 0.000 1.246 52 S CA 0.867 59.008 58.200 -0.098 0.000 1.077 52 S CB 0.700 63.834 63.200 -0.109 0.000 0.814 52 S HN 1.677 nan 8.310 nan 0.000 0.503 53 A N 4.914 127.668 122.820 -0.111 0.000 2.015 53 A HA -0.095 4.226 4.320 0.001 0.000 0.219 53 A C 2.116 179.616 177.584 -0.140 0.000 1.163 53 A CA 1.432 53.410 52.037 -0.099 0.000 0.646 53 A CB -0.525 18.429 19.000 -0.075 0.000 0.806 53 A HN 0.940 nan 8.150 nan 0.000 0.448 54 Q N -0.418 119.231 119.800 -0.251 0.000 2.030 54 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 54 Q C 2.158 177.904 176.000 -0.423 0.000 0.986 54 Q CA 2.108 57.601 55.803 -0.516 0.000 0.843 54 Q CB -0.356 27.887 28.738 -0.825 0.000 0.904 54 Q HN 0.536 nan 8.270 nan 0.000 0.420 55 V N 0.871 120.642 119.914 -0.237 0.000 2.343 55 V HA -0.275 3.846 4.120 0.001 0.000 0.247 55 V C 2.063 178.177 176.094 0.033 0.000 1.051 55 V CA 1.846 64.163 62.300 0.029 0.000 1.036 55 V CB -0.520 31.336 31.823 0.055 0.000 0.654 55 V HN 0.282 nan 8.190 nan 0.000 0.451 56 K N 0.505 120.885 120.400 -0.034 0.000 1.991 56 K HA -0.151 4.170 4.320 0.001 0.000 0.212 56 K C 2.314 178.914 176.600 -0.001 0.000 1.049 56 K CA 1.805 58.076 56.287 -0.027 0.000 0.932 56 K CB -0.912 31.563 32.500 -0.042 0.000 0.717 56 K HN 0.528 nan 8.250 nan 0.000 0.441 57 G N 0.102 108.902 108.800 0.000 0.000 2.446 57 G HA2 -0.332 3.629 3.960 0.001 0.000 0.217 57 G HA3 -0.332 3.629 3.960 0.001 0.000 0.217 57 G C 1.371 176.344 174.900 0.122 0.000 1.168 57 G CA 1.589 46.714 45.100 0.043 0.000 0.771 57 G HN 0.418 nan 8.290 nan 0.000 0.551 58 H N 0.831 119.976 119.070 0.124 0.000 2.423 58 H HA 0.055 4.611 4.556 0.001 0.000 0.297 58 H C 2.611 178.046 175.328 0.178 0.000 1.075 58 H CA 1.684 57.885 56.048 0.255 0.000 1.342 58 H CB -0.592 29.482 29.762 0.521 0.000 1.395 58 H HN 0.220 nan 8.280 nan 0.000 0.530 59 G N 1.019 109.789 108.800 -0.050 0.000 2.440 59 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 59 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 59 G C 1.808 176.678 174.900 -0.049 0.000 1.154 59 G CA 0.734 45.787 45.100 -0.079 0.000 0.767 59 G HN 0.291 nan 8.290 nan 0.000 0.552 60 K N 0.862 121.252 120.400 -0.017 0.000 2.032 60 K HA -0.075 4.245 4.320 0.001 0.000 0.209 60 K C 2.511 179.127 176.600 0.026 0.000 1.048 60 K CA 1.446 57.736 56.287 0.007 0.000 0.927 60 K CB -0.354 32.155 32.500 0.015 0.000 0.712 60 K HN 0.277 nan 8.250 nan 0.000 0.441 61 K N 0.131 120.546 120.400 0.025 0.000 2.002 61 K HA -0.108 4.212 4.320 0.001 0.000 0.209 61 K C 2.127 178.752 176.600 0.043 0.000 1.048 61 K CA 1.510 57.832 56.287 0.058 0.000 0.930 61 K CB -0.197 32.372 32.500 0.115 0.000 0.714 61 K HN -0.062 nan 8.250 nan 0.000 0.438 62 V N 1.399 121.286 119.914 -0.044 0.000 2.287 62 V HA -0.295 3.825 4.120 0.001 0.000 0.248 62 V C 2.370 178.510 176.094 0.076 0.000 1.053 62 V CA 2.144 64.440 62.300 -0.007 0.000 1.027 62 V CB -0.833 30.929 31.823 -0.102 0.000 0.646 62 V HN 0.390 nan 8.190 nan 0.000 0.447 63 A N 0.262 123.144 122.820 0.103 0.000 1.873 63 A HA -0.233 4.087 4.320 0.001 0.000 0.215 63 A C 1.954 179.684 177.584 0.243 0.000 1.186 63 A CA 1.986 54.163 52.037 0.233 0.000 0.616 63 A CB -0.714 18.388 19.000 0.170 0.000 0.823 63 A HN 0.548 nan 8.150 nan 0.000 0.442 64 D N 0.393 120.882 120.400 0.149 0.000 2.149 64 D HA -0.063 4.578 4.640 0.001 0.000 0.198 64 D C 2.127 178.498 176.300 0.118 0.000 0.990 64 D CA 1.465 55.547 54.000 0.137 0.000 0.839 64 D CB -0.489 40.369 40.800 0.096 0.000 0.948 64 D HN 0.446 nan 8.370 nan 0.000 0.460 65 A N 0.836 123.715 122.820 0.098 0.000 1.858 65 A HA -0.129 4.192 4.320 0.001 0.000 0.216 65 A C 2.334 179.939 177.584 0.035 0.000 1.190 65 A CA 0.954 53.035 52.037 0.075 0.000 0.617 65 A CB -0.936 18.114 19.000 0.084 0.000 0.827 65 A HN 0.216 nan 8.150 nan 0.000 0.443 66 L N -0.428 120.804 121.223 0.015 0.000 2.127 66 L HA -0.192 4.149 4.340 0.001 0.000 0.211 66 L C 2.695 179.372 176.870 -0.321 0.000 1.089 66 L CA 1.744 56.501 54.840 -0.138 0.000 0.757 66 L CB -0.737 41.244 42.059 -0.129 0.000 0.899 66 L HN 0.408 nan 8.230 nan 0.000 0.434 67 T N -1.070 113.450 114.554 -0.056 0.000 2.857 67 T HA -0.154 4.197 4.350 0.001 0.000 0.266 67 T C 1.648 176.341 174.700 -0.012 0.000 1.048 67 T CA 1.515 63.631 62.100 0.027 0.000 1.139 67 T CB -0.253 68.808 68.868 0.322 0.000 0.874 67 T HN 0.322 nan 8.240 nan 0.000 0.455 68 N N 1.633 120.364 118.700 0.051 0.000 2.142 68 N HA -0.022 4.719 4.740 0.001 0.000 0.186 68 N C 1.964 177.561 175.510 0.145 0.000 1.023 68 N CA 1.503 54.631 53.050 0.131 0.000 0.852 68 N CB -0.507 38.061 38.487 0.134 0.000 0.998 68 N HN 0.311 nan 8.380 nan 0.000 0.424 69 A N 0.321 123.185 122.820 0.073 0.000 1.873 69 A HA -0.157 4.163 4.320 0.001 0.000 0.218 69 A C 2.458 180.114 177.584 0.120 0.000 1.193 69 A CA 2.224 54.327 52.037 0.111 0.000 0.629 69 A CB -1.215 17.839 19.000 0.090 0.000 0.826 69 A HN 0.189 nan 8.150 nan 0.000 0.447 70 V N -0.176 119.706 119.914 -0.053 0.000 2.295 70 V HA -0.262 3.859 4.120 0.001 0.000 0.246 70 V C 3.069 179.086 176.094 -0.129 0.000 1.049 70 V CA 2.072 64.234 62.300 -0.229 0.000 1.024 70 V CB -1.438 30.078 31.823 -0.511 0.000 0.648 70 V HN 0.657 nan 8.190 nan 0.000 0.447 71 A N -0.635 122.116 122.820 -0.114 0.000 1.940 71 A HA -0.246 4.075 4.320 0.001 0.000 0.219 71 A C 1.672 179.027 177.584 -0.381 0.000 1.176 71 A CA 2.042 53.946 52.037 -0.221 0.000 0.631 71 A CB -0.680 18.183 19.000 -0.230 0.000 0.814 71 A HN 0.762 nan 8.150 nan 0.000 0.446 72 H N -1.862 117.211 119.070 0.006 0.000 2.490 72 H HA 0.343 4.899 4.556 0.001 0.000 0.285 72 H C 1.154 176.498 175.328 0.027 0.000 1.127 72 H CA 0.087 56.143 56.048 0.015 0.000 0.993 72 H CB 0.550 30.321 29.762 0.015 0.000 1.653 72 H HN 0.157 nan 8.280 nan 0.000 0.557 73 V N 0.248 120.206 119.914 0.074 0.000 2.453 73 V HA -0.258 3.862 4.120 0.001 0.000 0.252 73 V C 1.028 177.174 176.094 0.088 0.000 1.068 73 V CA 2.119 64.478 62.300 0.099 0.000 1.070 73 V CB 0.035 31.879 31.823 0.035 0.000 0.664 73 V HN 0.572 nan 8.190 nan 0.000 0.461 74 D N -0.687 119.754 120.400 0.068 0.000 2.328 74 D HA 0.107 4.748 4.640 0.001 0.000 0.221 74 D C 0.430 176.766 176.300 0.061 0.000 1.072 74 D CA 0.613 54.646 54.000 0.054 0.000 0.850 74 D CB 0.296 41.119 40.800 0.039 0.000 0.922 74 D HN 0.625 nan 8.370 nan 0.000 0.516 75 D N -0.483 119.968 120.400 0.085 0.000 3.404 75 D HA 0.094 4.735 4.640 0.001 0.000 0.329 75 D C 1.270 177.603 176.300 0.055 0.000 1.421 75 D CA -0.084 53.956 54.000 0.066 0.000 0.742 75 D CB -0.056 40.791 40.800 0.080 0.000 1.290 75 D HN -0.209 nan 8.370 nan 0.000 0.600 76 M N 0.052 119.680 119.600 0.048 0.000 2.065 76 M HA -0.012 4.469 4.480 0.001 0.000 0.259 76 M C -0.804 175.488 176.300 -0.012 0.000 1.071 76 M CA 1.875 57.188 55.300 0.022 0.000 1.109 76 M CB -1.211 31.393 32.600 0.006 0.000 1.313 76 M HN 0.138 nan 8.290 nan 0.000 0.408 77 P HA -0.183 nan 4.420 nan 0.000 0.216 77 P C 0.884 178.169 177.300 -0.025 0.000 1.157 77 P CA 1.649 64.733 63.100 -0.027 0.000 0.880 77 P CB -0.223 31.463 31.700 -0.024 0.000 0.791 78 N N -0.933 117.752 118.700 -0.026 0.000 2.300 78 N HA -0.069 4.671 4.740 0.001 0.000 0.179 78 N C 1.594 177.065 175.510 -0.064 0.000 1.016 78 N CA 1.165 54.192 53.050 -0.038 0.000 0.876 78 N CB -0.752 37.712 38.487 -0.038 0.000 0.979 78 N HN -0.053 nan 8.380 nan 0.000 0.432 79 A N 0.473 123.249 122.820 -0.073 0.000 1.877 79 A HA -0.029 4.292 4.320 0.001 0.000 0.216 79 A C 2.011 179.565 177.584 -0.051 0.000 1.186 79 A CA 1.082 53.052 52.037 -0.112 0.000 0.620 79 A CB -0.697 18.264 19.000 -0.064 0.000 0.822 79 A HN 0.358 nan 8.150 nan 0.000 0.443 80 L N 0.690 121.898 121.223 -0.025 0.000 2.558 80 L HA -0.037 4.304 4.340 0.001 0.000 0.225 80 L C 2.662 179.535 176.870 0.005 0.000 1.128 80 L CA 0.737 55.573 54.840 -0.006 0.000 0.868 80 L CB -0.412 41.633 42.059 -0.022 0.000 1.006 80 L HN 0.628 nan 8.230 nan 0.000 0.454 81 S N 1.556 117.253 115.700 -0.005 0.000 2.390 81 S HA -0.368 4.103 4.470 0.001 0.000 0.234 81 S C 2.178 176.791 174.600 0.021 0.000 1.063 81 S CA 1.579 59.782 58.200 0.005 0.000 1.108 81 S CB -0.533 62.666 63.200 -0.002 0.000 0.975 81 S HN 0.409 nan 8.310 nan 0.000 0.442 82 A N 1.207 124.040 122.820 0.022 0.000 2.024 82 A HA 0.143 4.464 4.320 0.001 0.000 0.220 82 A C 2.373 179.987 177.584 0.050 0.000 1.164 82 A CA 1.542 53.599 52.037 0.032 0.000 0.643 82 A CB -0.669 18.348 19.000 0.028 0.000 0.806 82 A HN 0.618 nan 8.150 nan 0.000 0.451 83 L N -0.252 121.018 121.223 0.079 0.000 2.354 83 L HA -0.054 4.286 4.340 0.001 0.000 0.212 83 L C 2.806 179.816 176.870 0.233 0.000 1.091 83 L CA 0.971 55.910 54.840 0.166 0.000 0.828 83 L CB -0.151 42.032 42.059 0.208 0.000 0.973 83 L HN 0.564 nan 8.230 nan 0.000 0.461 84 S N -0.861 114.904 115.700 0.110 0.000 2.383 84 S HA -0.161 4.310 4.470 0.001 0.000 0.227 84 S C 1.425 176.015 174.600 -0.016 0.000 1.026 84 S CA 1.075 59.314 58.200 0.065 0.000 0.981 84 S CB -0.344 62.858 63.200 0.003 0.000 0.818 84 S HN 0.327 nan 8.310 nan 0.000 0.472 85 D N 2.043 122.422 120.400 -0.035 0.000 2.084 85 D HA -0.055 4.585 4.640 0.001 0.000 0.194 85 D C 1.926 178.115 176.300 -0.185 0.000 0.990 85 D CA 1.050 54.980 54.000 -0.117 0.000 0.826 85 D CB -0.765 40.069 40.800 0.056 0.000 0.971 85 D HN 0.364 nan 8.370 nan 0.000 0.453 86 L N 0.386 121.556 121.223 -0.088 0.000 2.079 86 L HA -0.204 4.136 4.340 0.001 0.000 0.210 86 L C 1.887 178.583 176.870 -0.289 0.000 1.081 86 L CA 1.939 56.680 54.840 -0.166 0.000 0.752 86 L CB -0.490 41.476 42.059 -0.155 0.000 0.896 86 L HN 0.071 nan 8.230 nan 0.000 0.433 87 H N -0.928 118.120 119.070 -0.037 0.000 2.343 87 H HA 0.158 4.715 4.556 0.001 0.000 0.303 87 H C 2.184 177.354 175.328 -0.263 0.000 1.068 87 H CA 1.316 57.384 56.048 0.034 0.000 1.359 87 H CB -0.497 29.457 29.762 0.320 0.000 1.402 87 H HN 0.450 nan 8.280 nan 0.000 0.515 88 A N 0.846 123.442 122.820 -0.374 0.000 1.865 88 A HA -0.199 4.121 4.320 0.001 0.000 0.217 88 A C 1.442 178.655 177.584 -0.618 0.000 1.191 88 A CA 1.947 53.481 52.037 -0.838 0.000 0.623 88 A CB -0.439 18.110 19.000 -0.753 0.000 0.826 88 A HN 0.494 nan 8.150 nan 0.000 0.444 89 H N -1.953 117.003 119.070 -0.191 0.000 2.575 89 H HA 0.255 4.811 4.556 0.001 0.000 0.267 89 H C 1.539 176.790 175.328 -0.127 0.000 0.966 89 H CA 1.208 57.171 56.048 -0.142 0.000 1.165 89 H CB 0.413 30.121 29.762 -0.089 0.000 1.433 89 H HN 0.652 nan 8.280 nan 0.000 0.544 90 K N 0.113 120.464 120.400 -0.082 0.000 2.625 90 K HA 0.181 4.501 4.320 0.001 0.000 0.202 90 K C 1.597 178.132 176.600 -0.108 0.000 1.412 90 K CA 0.028 56.267 56.287 -0.080 0.000 0.989 90 K CB 0.322 32.775 32.500 -0.079 0.000 1.682 90 K HN -0.043 nan 8.250 nan 0.000 0.496 91 L N 1.348 122.482 121.223 -0.147 0.000 2.072 91 L HA 0.088 4.428 4.340 0.001 0.000 0.205 91 L C 0.135 176.990 176.870 -0.026 0.000 1.079 91 L CA 0.717 55.489 54.840 -0.113 0.000 0.752 91 L CB -0.368 41.582 42.059 -0.181 0.000 0.906 91 L HN 0.202 nan 8.230 nan 0.000 0.436 92 R N -0.091 120.369 120.500 -0.067 0.000 3.022 92 R HA -0.138 4.203 4.340 0.001 0.000 0.248 92 R C -0.871 175.533 176.300 0.174 0.000 0.874 92 R CA -0.200 55.852 56.100 -0.080 0.000 0.626 92 R CB -2.002 28.241 30.300 -0.095 0.000 1.255 92 R HN 0.052 nan 8.270 nan 0.000 0.496 93 V N 1.838 121.916 119.914 0.272 0.000 2.406 93 V HA 0.048 4.168 4.120 0.001 0.000 0.272 93 V C 0.953 177.256 176.094 0.348 0.000 1.043 93 V CA -0.464 61.872 62.300 0.061 0.000 0.915 93 V CB 1.455 33.171 31.823 -0.178 0.000 0.988 93 V HN 0.335 nan 8.190 nan 0.000 0.466 94 D N 6.735 127.304 120.400 0.281 0.000 2.525 94 D HA 0.002 4.642 4.640 0.001 0.000 0.235 94 D C -1.566 174.869 176.300 0.224 0.000 1.137 94 D CA -0.982 53.191 54.000 0.288 0.000 0.868 94 D CB 1.833 42.787 40.800 0.258 0.000 1.180 94 D HN 0.262 nan 8.370 nan 0.000 0.465 95 P HA -0.182 nan 4.420 nan 0.000 0.218 95 P C 1.398 178.777 177.300 0.132 0.000 1.146 95 P CA 1.172 64.298 63.100 0.043 0.000 0.813 95 P CB 0.166 31.777 31.700 -0.148 0.000 0.778 96 V N -3.184 116.772 119.914 0.071 0.000 2.626 96 V HA -0.176 3.945 4.120 0.001 0.000 0.252 96 V C 1.801 177.886 176.094 -0.015 0.000 1.067 96 V CA 1.736 64.048 62.300 0.021 0.000 1.081 96 V CB -1.397 30.431 31.823 0.008 0.000 0.686 96 V HN 0.120 nan 8.190 nan 0.000 0.468 97 N N 0.561 119.246 118.700 -0.025 0.000 2.244 97 N HA -0.076 4.665 4.740 0.001 0.000 0.183 97 N C 1.605 176.963 175.510 -0.252 0.000 1.016 97 N CA 1.766 54.726 53.050 -0.150 0.000 0.866 97 N CB -0.355 37.997 38.487 -0.225 0.000 0.980 97 N HN 0.578 nan 8.380 nan 0.000 0.430 98 F N 1.957 121.831 119.950 -0.125 0.000 2.451 98 F HA -0.077 4.451 4.527 0.001 0.000 0.299 98 F C 2.381 178.115 175.800 -0.109 0.000 1.101 98 F CA 0.808 58.730 58.000 -0.130 0.000 1.436 98 F CB -0.059 38.834 39.000 -0.179 0.000 1.074 98 F HN 0.152 nan 8.300 nan 0.000 0.553 99 K N 0.338 120.747 120.400 0.014 0.000 2.242 99 K HA 0.040 4.361 4.320 0.001 0.000 0.200 99 K C 1.703 178.253 176.600 -0.084 0.000 1.050 99 K CA 0.761 57.034 56.287 -0.025 0.000 0.981 99 K CB -0.475 31.998 32.500 -0.045 0.000 0.795 99 K HN 0.259 nan 8.250 nan 0.000 0.477 100 L N 0.986 122.093 121.223 -0.194 0.000 2.017 100 L HA -0.120 4.221 4.340 0.001 0.000 0.208 100 L C 2.559 179.406 176.870 -0.039 0.000 1.073 100 L CA 0.711 55.355 54.840 -0.327 0.000 0.745 100 L CB -0.615 41.111 42.059 -0.554 0.000 0.894 100 L HN 0.185 nan 8.230 nan 0.000 0.432 101 L N -0.873 120.328 121.223 -0.038 0.000 2.217 101 L HA -0.073 4.268 4.340 0.001 0.000 0.211 101 L C 2.512 179.412 176.870 0.050 0.000 1.107 101 L CA 1.430 56.267 54.840 -0.005 0.000 0.783 101 L CB -0.351 41.666 42.059 -0.071 0.000 0.919 101 L HN 0.032 nan 8.230 nan 0.000 0.442 102 S N -1.140 114.598 115.700 0.065 0.000 2.356 102 S HA -0.254 4.216 4.470 0.001 0.000 0.223 102 S C 1.956 176.656 174.600 0.165 0.000 1.032 102 S CA 1.462 59.723 58.200 0.101 0.000 1.005 102 S CB -0.451 62.799 63.200 0.083 0.000 0.867 102 S HN 0.805 nan 8.310 nan 0.000 0.449 103 H N 0.196 119.311 119.070 0.075 0.000 2.326 103 H HA -0.021 4.535 4.556 0.001 0.000 0.301 103 H C 2.191 177.591 175.328 0.120 0.000 1.081 103 H CA 1.859 57.978 56.048 0.118 0.000 1.334 103 H CB -0.777 29.058 29.762 0.123 0.000 1.385 103 H HN 0.359 nan 8.280 nan 0.000 0.504 104 C N 0.194 119.571 119.300 0.128 0.000 2.425 104 C HA -0.080 4.381 4.460 0.001 0.000 0.277 104 C C 2.754 177.718 174.990 -0.044 0.000 1.280 104 C CA 0.583 59.607 59.018 0.010 0.000 1.744 104 C CB -1.087 26.702 27.740 0.082 0.000 1.989 104 C HN 0.557 nan 8.230 nan 0.000 0.491 105 L N -0.175 121.058 121.223 0.018 0.000 2.027 105 L HA -0.047 4.294 4.340 0.001 0.000 0.206 105 L C 2.355 179.236 176.870 0.018 0.000 1.074 105 L CA 1.641 56.512 54.840 0.052 0.000 0.745 105 L CB -1.544 40.595 42.059 0.133 0.000 0.898 105 L HN 0.210 nan 8.230 nan 0.000 0.433 106 L N -1.098 120.149 121.223 0.041 0.000 2.017 106 L HA -0.185 4.156 4.340 0.001 0.000 0.208 106 L C 2.574 179.305 176.870 -0.230 0.000 1.073 106 L CA 1.333 56.203 54.840 0.050 0.000 0.745 106 L CB -0.714 41.475 42.059 0.217 0.000 0.894 106 L HN -0.014 nan 8.230 nan 0.000 0.432 107 V N -0.797 118.964 119.914 -0.255 0.000 2.252 107 V HA -0.397 3.723 4.120 0.001 0.000 0.249 107 V C 2.414 178.322 176.094 -0.310 0.000 1.056 107 V CA 2.449 64.557 62.300 -0.319 0.000 1.022 107 V CB -0.922 30.700 31.823 -0.337 0.000 0.641 107 V HN 0.532 nan 8.190 nan 0.000 0.445 108 T N -0.088 114.323 114.554 -0.239 0.000 2.915 108 T HA -0.048 4.303 4.350 0.001 0.000 0.269 108 T C 1.779 176.288 174.700 -0.319 0.000 1.071 108 T CA 1.140 63.105 62.100 -0.225 0.000 1.132 108 T CB -0.171 68.580 68.868 -0.195 0.000 0.878 108 T HN 0.295 nan 8.240 nan 0.000 0.479 109 L N 0.481 121.489 121.223 -0.358 0.000 2.095 109 L HA 0.038 4.378 4.340 0.001 0.000 0.204 109 L C 3.083 179.582 176.870 -0.618 0.000 1.080 109 L CA 0.967 55.580 54.840 -0.378 0.000 0.759 109 L CB -0.764 41.199 42.059 -0.161 0.000 0.914 109 L HN 0.227 nan 8.230 nan 0.000 0.439 110 A N 0.626 122.833 122.820 -1.022 0.000 1.859 110 A HA -0.258 4.062 4.320 0.001 0.000 0.217 110 A C 2.350 179.645 177.584 -0.482 0.000 1.198 110 A CA 2.067 53.435 52.037 -1.114 0.000 0.629 110 A CB -0.875 17.574 19.000 -0.918 0.000 0.830 110 A HN 0.404 nan 8.150 nan 0.000 0.446 111 A N -2.497 120.099 122.820 -0.374 0.000 2.248 111 A HA -0.026 4.295 4.320 0.001 0.000 0.210 111 A C 1.432 178.753 177.584 -0.438 0.000 1.174 111 A CA 1.244 53.083 52.037 -0.331 0.000 0.750 111 A CB -0.594 18.226 19.000 -0.300 0.000 0.780 111 A HN 0.732 nan 8.150 nan 0.000 0.478 112 H N -2.151 116.708 119.070 -0.351 0.000 3.540 112 H HA 0.318 4.874 4.556 0.001 0.000 0.259 112 H C -0.687 174.519 175.328 -0.203 0.000 1.197 112 H CA 0.012 55.864 56.048 -0.327 0.000 1.136 112 H CB 0.651 30.043 29.762 -0.617 0.000 1.605 112 H HN 0.307 nan 8.280 nan 0.000 0.657 113 L N 2.670 123.844 121.223 -0.083 0.000 2.527 113 L HA 0.200 4.541 4.340 0.001 0.000 0.261 113 L C -1.943 174.938 176.870 0.018 0.000 1.534 113 L CA -1.002 53.830 54.840 -0.014 0.000 0.757 113 L CB 1.823 43.898 42.059 0.027 0.000 0.999 113 L HN -0.089 nan 8.230 nan 0.000 0.517 114 P HA -0.162 nan 4.420 nan 0.000 0.220 114 P C 1.290 178.616 177.300 0.044 0.000 1.148 114 P CA 1.334 64.442 63.100 0.014 0.000 0.803 114 P CB 0.640 32.324 31.700 -0.025 0.000 0.782 115 A N 1.231 124.073 122.820 0.035 0.000 1.874 115 A HA -0.115 4.206 4.320 0.001 0.000 0.214 115 A C 2.184 179.803 177.584 0.059 0.000 1.189 115 A CA 1.242 53.301 52.037 0.037 0.000 0.615 115 A CB -0.809 18.203 19.000 0.021 0.000 0.830 115 A HN 0.147 nan 8.150 nan 0.000 0.443 116 E N -0.528 119.720 120.200 0.079 0.000 2.152 116 E HA -0.085 4.265 4.350 0.001 0.000 0.192 116 E C 0.434 177.127 176.600 0.155 0.000 0.983 116 E CA 0.254 56.713 56.400 0.099 0.000 0.818 116 E CB -0.670 29.087 29.700 0.095 0.000 0.758 116 E HN 0.454 nan 8.360 nan 0.000 0.467 117 F N 4.314 124.264 119.950 -0.001 0.000 2.626 117 F HA 0.019 4.547 4.527 0.001 0.000 0.374 117 F C 0.613 176.419 175.800 0.010 0.000 1.184 117 F CA -0.278 57.719 58.000 -0.005 0.000 1.339 117 F CB -0.766 38.203 39.000 -0.053 0.000 1.730 117 F HN -0.171 nan 8.300 nan 0.000 0.650 118 T N 0.135 114.642 114.554 -0.078 0.000 2.788 118 T HA 0.221 4.571 4.350 0.001 0.000 0.287 118 T C -1.435 173.157 174.700 -0.180 0.000 1.007 118 T CA -1.562 60.485 62.100 -0.087 0.000 1.005 118 T CB 1.258 70.106 68.868 -0.034 0.000 1.012 118 T HN 0.082 nan 8.240 nan 0.000 0.530 119 P HA -0.038 nan 4.420 nan 0.000 0.216 119 P C 1.554 178.802 177.300 -0.087 0.000 1.150 119 P CA 1.501 64.565 63.100 -0.061 0.000 0.843 119 P CB -0.305 31.382 31.700 -0.022 0.000 0.787 120 A N -0.801 121.975 122.820 -0.074 0.000 1.898 120 A HA -0.106 4.215 4.320 0.001 0.000 0.216 120 A C 2.292 179.840 177.584 -0.060 0.000 1.181 120 A CA 1.594 53.596 52.037 -0.058 0.000 0.620 120 A CB -1.497 17.481 19.000 -0.035 0.000 0.819 120 A HN 0.060 nan 8.150 nan 0.000 0.442 121 V N -0.716 119.149 119.914 -0.081 0.000 2.591 121 V HA -0.193 3.927 4.120 0.001 0.000 0.249 121 V C 2.300 178.344 176.094 -0.084 0.000 1.053 121 V CA 1.839 64.106 62.300 -0.055 0.000 1.068 121 V CB -0.969 30.840 31.823 -0.024 0.000 0.689 121 V HN 0.829 nan 8.190 nan 0.000 0.462 122 H N 0.466 119.274 119.070 -0.437 0.000 2.293 122 H HA -0.184 4.373 4.556 0.001 0.000 0.300 122 H C 2.296 177.535 175.328 -0.148 0.000 1.082 122 H CA 1.488 57.186 56.048 -0.582 0.000 1.308 122 H CB 0.151 29.466 29.762 -0.745 0.000 1.375 122 H HN 0.410 nan 8.280 nan 0.000 0.495 123 A N 0.433 123.183 122.820 -0.116 0.000 1.851 123 A HA -0.216 4.105 4.320 0.001 0.000 0.216 123 A C 2.642 180.224 177.584 -0.003 0.000 1.195 123 A CA 2.102 54.074 52.037 -0.108 0.000 0.622 123 A CB -1.085 17.856 19.000 -0.099 0.000 0.831 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 S N -0.110 115.602 115.700 0.020 0.000 2.374 124 S HA -0.140 4.331 4.470 0.001 0.000 0.227 124 S C 1.822 176.507 174.600 0.141 0.000 1.037 124 S CA 1.622 59.859 58.200 0.062 0.000 1.024 124 S CB -0.519 62.705 63.200 0.039 0.000 0.861 124 S HN 0.481 nan 8.310 nan 0.000 0.456 125 L N 0.818 122.149 121.223 0.179 0.000 2.093 125 L HA -0.126 4.214 4.340 0.001 0.000 0.208 125 L C 2.387 179.436 176.870 0.298 0.000 1.085 125 L CA 1.339 56.357 54.840 0.296 0.000 0.755 125 L CB -0.609 41.669 42.059 0.364 0.000 0.904 125 L HN 0.262 nan 8.230 nan 0.000 0.435 126 D N 0.311 120.843 120.400 0.220 0.000 2.077 126 D HA -0.176 4.464 4.640 0.001 0.000 0.196 126 D C 2.134 178.500 176.300 0.109 0.000 0.986 126 D CA 1.330 55.427 54.000 0.162 0.000 0.829 126 D CB 0.165 41.031 40.800 0.110 0.000 0.983 126 D HN 0.036 nan 8.370 nan 0.000 0.453 127 K N -0.615 119.841 120.400 0.093 0.000 2.001 127 K HA -0.241 4.079 4.320 0.001 0.000 0.223 127 K C 2.184 178.843 176.600 0.098 0.000 1.055 127 K CA 1.811 58.144 56.287 0.076 0.000 0.965 127 K CB -0.707 31.836 32.500 0.071 0.000 0.730 127 K HN 0.215 nan 8.250 nan 0.000 0.449 128 F N 1.825 121.780 119.950 0.009 0.000 2.120 128 F HA -0.219 4.308 4.527 0.001 0.000 0.300 128 F C 1.816 177.607 175.800 -0.015 0.000 1.095 128 F CA 1.458 59.453 58.000 -0.009 0.000 1.249 128 F CB -0.209 38.787 39.000 -0.007 0.000 0.995 128 F HN -0.007 nan 8.300 nan 0.000 0.480 129 L N -0.282 120.849 121.223 -0.153 0.000 2.141 129 L HA -0.125 4.215 4.340 0.001 0.000 0.209 129 L C 2.791 179.550 176.870 -0.185 0.000 1.094 129 L CA 0.963 55.674 54.840 -0.216 0.000 0.763 129 L CB -1.150 40.923 42.059 0.024 0.000 0.908 129 L HN 0.286 nan 8.230 nan 0.000 0.437 130 A N -0.492 122.264 122.820 -0.107 0.000 1.898 130 A HA -0.154 4.167 4.320 0.001 0.000 0.216 130 A C 2.497 179.989 177.584 -0.154 0.000 1.181 130 A CA 1.868 53.849 52.037 -0.094 0.000 0.620 130 A CB -0.464 18.505 19.000 -0.051 0.000 0.819 130 A HN 0.360 nan 8.150 nan 0.000 0.442 131 S N -0.397 115.192 115.700 -0.184 0.000 2.383 131 S HA -0.111 4.359 4.470 0.001 0.000 0.227 131 S C 1.844 176.282 174.600 -0.269 0.000 1.026 131 S CA 1.350 59.434 58.200 -0.192 0.000 0.981 131 S CB -0.392 62.719 63.200 -0.149 0.000 0.818 131 S HN 0.318 nan 8.310 nan 0.000 0.472 132 V N 1.471 121.143 119.914 -0.403 0.000 2.427 132 V HA -0.129 3.991 4.120 0.001 0.000 0.248 132 V C 2.450 178.370 176.094 -0.290 0.000 1.051 132 V CA 1.657 63.725 62.300 -0.387 0.000 1.048 132 V CB -0.746 30.755 31.823 -0.536 0.000 0.666 132 V HN 0.416 nan 8.190 nan 0.000 0.456 133 S N -0.353 115.189 115.700 -0.264 0.000 2.348 133 S HA -0.215 4.256 4.470 0.001 0.000 0.221 133 S C 2.113 176.454 174.600 -0.432 0.000 1.033 133 S CA 2.066 60.083 58.200 -0.305 0.000 1.010 133 S CB -0.427 62.678 63.200 -0.159 0.000 0.891 133 S HN 0.686 nan 8.310 nan 0.000 0.442 134 T N 2.027 116.398 114.554 -0.304 0.000 2.665 134 T HA -0.105 4.246 4.350 0.001 0.000 0.268 134 T C 1.879 176.429 174.700 -0.251 0.000 1.035 134 T CA 1.529 63.474 62.100 -0.257 0.000 1.151 134 T CB -0.505 68.259 68.868 -0.173 0.000 0.862 134 T HN 0.192 nan 8.240 nan 0.000 0.438 135 V N 1.285 121.064 119.914 -0.224 0.000 2.515 135 V HA -0.026 4.095 4.120 0.001 0.000 0.250 135 V C 2.279 178.250 176.094 -0.206 0.000 1.058 135 V CA 1.258 63.452 62.300 -0.176 0.000 1.064 135 V CB -0.585 31.155 31.823 -0.138 0.000 0.675 135 V HN 0.469 nan 8.190 nan 0.000 0.461 136 L N 0.369 121.400 121.223 -0.320 0.000 2.492 136 L HA 0.014 4.355 4.340 0.001 0.000 0.223 136 L C 1.944 178.585 176.870 -0.382 0.000 1.132 136 L CA 1.460 56.096 54.840 -0.340 0.000 0.850 136 L CB -0.485 41.321 42.059 -0.422 0.000 0.966 136 L HN 0.552 nan 8.230 nan 0.000 0.454 137 T N -5.592 108.644 114.554 -0.530 0.000 3.145 137 T HA 0.045 4.395 4.350 0.001 0.000 0.281 137 T C 1.631 176.176 174.700 -0.258 0.000 1.003 137 T CA 0.354 62.055 62.100 -0.664 0.000 0.901 137 T CB 0.258 68.434 68.868 -1.153 0.000 1.112 137 T HN 0.220 nan 8.240 nan 0.000 0.535 138 S N 2.094 117.705 115.700 -0.147 0.000 2.419 138 S HA -0.005 4.466 4.470 0.001 0.000 0.233 138 S C 1.390 175.997 174.600 0.012 0.000 1.016 138 S CA 0.414 58.569 58.200 -0.075 0.000 0.974 138 S CB -0.459 62.697 63.200 -0.075 0.000 0.786 138 S HN 0.576 nan 8.310 nan 0.000 0.492 139 K N -0.489 119.954 120.400 0.071 0.000 2.593 139 K HA 0.304 4.625 4.320 0.001 0.000 0.208 139 K C 0.043 176.726 176.600 0.138 0.000 1.051 139 K CA -0.276 56.066 56.287 0.091 0.000 1.111 139 K CB 0.137 32.661 32.500 0.042 0.000 0.849 139 K HN 0.218 nan 8.250 nan 0.000 0.479 140 Y N 1.885 122.155 120.300 -0.050 0.000 2.314 140 Y HA -0.077 4.474 4.550 0.001 0.000 0.293 140 Y C 1.080 176.997 175.900 0.029 0.000 1.129 140 Y CA 0.839 58.924 58.100 -0.025 0.000 1.201 140 Y CB 0.298 38.733 38.460 -0.040 0.000 0.999 140 Y HN 0.122 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.598 120.500 0.164 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535