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 1ye2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 2.836 124.075 121.223 0.026 0.000 2.416 2 L HA 0.543 4.882 4.340 -0.002 0.000 0.272 2 L C 0.910 177.793 176.870 0.023 0.000 1.161 2 L CA 0.230 55.093 54.840 0.037 0.000 0.845 2 L CB 1.318 43.416 42.059 0.065 0.000 1.119 2 L HN 0.974 nan 8.230 nan 0.000 0.464 3 S N 2.347 118.057 115.700 0.017 0.000 2.693 3 S HA 0.428 4.897 4.470 -0.002 0.000 0.276 3 S C -1.962 172.643 174.600 0.008 0.000 1.192 3 S CA -1.336 56.869 58.200 0.009 0.000 0.994 3 S CB 1.515 64.718 63.200 0.005 0.000 1.012 3 S HN 0.361 nan 8.310 nan 0.000 0.550 4 P HA -0.076 nan 4.420 nan 0.000 0.216 4 P C 1.564 178.864 177.300 -0.001 0.000 1.153 4 P CA 2.039 65.141 63.100 0.002 0.000 0.858 4 P CB -0.256 31.445 31.700 0.001 0.000 0.789 5 A N -0.167 122.653 122.820 -0.001 0.000 1.877 5 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 5 A C 2.053 179.635 177.584 -0.004 0.000 1.186 5 A CA 2.058 54.093 52.037 -0.003 0.000 0.620 5 A CB -1.455 17.542 19.000 -0.004 0.000 0.822 5 A HN 0.093 nan 8.150 nan 0.000 0.443 6 D N -0.119 120.282 120.400 0.001 0.000 2.116 6 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 6 D C 1.923 178.218 176.300 -0.008 0.000 0.998 6 D CA 1.698 55.702 54.000 0.007 0.000 0.836 6 D CB -0.290 40.525 40.800 0.026 0.000 0.951 6 D HN 0.473 nan 8.370 nan 0.000 0.449 7 K N -0.065 120.330 120.400 -0.009 0.000 2.063 7 K HA -0.082 4.236 4.320 -0.002 0.000 0.208 7 K C 2.248 178.824 176.600 -0.040 0.000 1.048 7 K CA 1.355 57.624 56.287 -0.029 0.000 0.928 7 K CB -0.257 32.236 32.500 -0.012 0.000 0.713 7 K HN 0.019 nan 8.250 nan 0.000 0.442 8 T N 0.793 115.334 114.554 -0.022 0.000 2.708 8 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 8 T C 1.458 176.148 174.700 -0.016 0.000 1.037 8 T CA 1.652 63.742 62.100 -0.017 0.000 1.146 8 T CB -0.389 68.474 68.868 -0.008 0.000 0.865 8 T HN 0.337 nan 8.240 nan 0.000 0.435 9 N N 0.272 118.963 118.700 -0.016 0.000 2.084 9 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 9 N C 1.876 177.378 175.510 -0.012 0.000 1.030 9 N CA 0.995 54.040 53.050 -0.008 0.000 0.849 9 N CB -0.199 38.284 38.487 -0.006 0.000 1.012 9 N HN 0.115 nan 8.380 nan 0.000 0.423 10 V N 1.864 121.741 119.914 -0.063 0.000 2.343 10 V HA -0.215 3.903 4.120 -0.002 0.000 0.247 10 V C 2.108 178.149 176.094 -0.088 0.000 1.051 10 V CA 1.556 63.768 62.300 -0.147 0.000 1.036 10 V CB -0.387 31.184 31.823 -0.421 0.000 0.654 10 V HN 0.288 nan 8.190 nan 0.000 0.451 11 K N 0.280 120.636 120.400 -0.074 0.000 2.057 11 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 11 K C 2.299 178.925 176.600 0.044 0.000 1.049 11 K CA 1.542 57.819 56.287 -0.016 0.000 0.931 11 K CB -0.424 32.060 32.500 -0.027 0.000 0.714 11 K HN 0.483 nan 8.250 nan 0.000 0.440 12 A N 1.593 124.431 122.820 0.030 0.000 1.898 12 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 12 A C 2.393 180.017 177.584 0.067 0.000 1.181 12 A CA 1.776 53.838 52.037 0.041 0.000 0.620 12 A CB -0.518 18.498 19.000 0.027 0.000 0.819 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 A N -1.634 121.242 122.820 0.092 0.000 1.872 13 A HA -0.136 4.183 4.320 -0.002 0.000 0.214 13 A C 2.150 179.824 177.584 0.149 0.000 1.187 13 A CA 1.206 53.319 52.037 0.128 0.000 0.614 13 A CB -0.887 18.215 19.000 0.170 0.000 0.826 13 A HN 0.799 nan 8.150 nan 0.000 0.442 14 W N 0.813 122.107 121.300 -0.010 0.000 2.402 14 W HA -0.116 4.543 4.660 -0.001 0.000 0.286 14 W C 2.078 178.596 176.519 -0.001 0.000 1.221 14 W CA 1.332 58.674 57.345 -0.006 0.000 1.257 14 W CB -0.277 29.145 29.460 -0.062 0.000 1.120 14 W HN 0.412 nan 8.180 nan 0.000 0.551 15 G N 0.564 109.437 108.800 0.121 0.000 2.432 15 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.219 15 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.219 15 G C 1.585 176.473 174.900 -0.019 0.000 1.135 15 G CA 0.620 45.746 45.100 0.043 0.000 0.767 15 G HN 0.046 nan 8.290 nan 0.000 0.550 16 K N 0.211 120.603 120.400 -0.014 0.000 2.296 16 K HA 0.140 4.459 4.320 -0.002 0.000 0.200 16 K C 2.535 179.103 176.600 -0.052 0.000 1.048 16 K CA 0.161 56.440 56.287 -0.014 0.000 0.966 16 K CB -0.243 32.268 32.500 0.019 0.000 0.754 16 K HN 0.267 nan 8.250 nan 0.000 0.466 17 V N 0.818 120.633 119.914 -0.165 0.000 2.343 17 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 17 V C 1.827 177.743 176.094 -0.298 0.000 1.051 17 V CA 1.802 63.924 62.300 -0.295 0.000 1.036 17 V CB -1.042 30.334 31.823 -0.744 0.000 0.654 17 V HN 0.580 nan 8.190 nan 0.000 0.451 18 G N 0.332 108.958 108.800 -0.291 0.000 2.698 18 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.337 18 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.337 18 G C 1.094 175.835 174.900 -0.265 0.000 1.286 18 G CA 0.900 45.877 45.100 -0.205 0.000 1.000 18 G HN 1.231 nan 8.290 nan 0.000 0.547 19 A N -0.567 122.084 122.820 -0.282 0.000 2.235 19 A HA 0.265 4.584 4.320 -0.002 0.000 0.208 19 A C 1.606 178.862 177.584 -0.545 0.000 1.172 19 A CA 1.576 53.397 52.037 -0.361 0.000 0.786 19 A CB -0.452 18.343 19.000 -0.342 0.000 0.804 19 A HN 0.694 nan 8.150 nan 0.000 0.479 20 H N -1.124 117.661 119.070 -0.475 0.000 2.539 20 H HA 0.237 4.792 4.556 -0.002 0.000 0.269 20 H C 2.307 177.095 175.328 -0.899 0.000 0.980 20 H CA 0.587 56.192 56.048 -0.739 0.000 1.152 20 H CB -0.024 29.088 29.762 -1.084 0.000 1.407 20 H HN 0.552 nan 8.280 nan 0.000 0.564 21 A N 1.416 123.895 122.820 -0.568 0.000 1.909 21 A HA -0.259 4.060 4.320 -0.002 0.000 0.221 21 A C 2.767 180.239 177.584 -0.187 0.000 1.223 21 A CA 2.180 53.978 52.037 -0.400 0.000 0.658 21 A CB -1.353 17.534 19.000 -0.188 0.000 0.831 21 A HN 0.481 nan 8.150 nan 0.000 0.462 22 G N -0.566 108.149 108.800 -0.142 0.000 2.446 22 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 22 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 22 G C 1.482 176.354 174.900 -0.047 0.000 1.168 22 G CA 1.360 46.426 45.100 -0.058 0.000 0.771 22 G HN 0.828 nan 8.290 nan 0.000 0.551 23 E N -0.524 119.614 120.200 -0.102 0.000 2.106 23 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 23 E C 2.069 178.736 176.600 0.111 0.000 0.984 23 E CA 0.705 57.094 56.400 -0.017 0.000 0.806 23 E CB -0.499 29.187 29.700 -0.023 0.000 0.750 23 E HN 0.715 nan 8.360 nan 0.000 0.458 24 Y N 0.239 120.461 120.300 -0.129 0.000 2.242 24 Y HA -0.054 4.495 4.550 -0.002 0.000 0.291 24 Y C 2.637 178.509 175.900 -0.047 0.000 1.137 24 Y CA 0.118 58.134 58.100 -0.139 0.000 1.181 24 Y CB -0.175 38.157 38.460 -0.215 0.000 0.989 24 Y HN 0.264 nan 8.280 nan 0.000 0.527 25 G N 0.199 109.083 108.800 0.140 0.000 2.418 25 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 25 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 25 G C 1.838 176.768 174.900 0.050 0.000 1.158 25 G CA 0.929 46.088 45.100 0.097 0.000 0.771 25 G HN 0.436 nan 8.290 nan 0.000 0.545 26 A N 0.684 123.533 122.820 0.049 0.000 1.898 26 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 26 A C 2.157 179.754 177.584 0.022 0.000 1.181 26 A CA 1.988 54.047 52.037 0.037 0.000 0.620 26 A CB -0.460 18.558 19.000 0.030 0.000 0.819 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.105 120.117 120.200 0.037 0.000 2.106 27 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 27 E C 2.065 178.660 176.600 -0.008 0.000 0.984 27 E CA 0.939 57.354 56.400 0.026 0.000 0.806 27 E CB -0.238 29.496 29.700 0.058 0.000 0.750 27 E HN 0.532 nan 8.360 nan 0.000 0.458 28 A N 0.972 123.786 122.820 -0.010 0.000 1.933 28 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 28 A C 2.165 179.677 177.584 -0.120 0.000 1.175 28 A CA 1.008 53.020 52.037 -0.042 0.000 0.628 28 A CB -0.548 18.450 19.000 -0.003 0.000 0.814 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 L N -0.969 120.160 121.223 -0.157 0.000 2.056 29 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 29 L C 2.686 179.294 176.870 -0.436 0.000 1.078 29 L CA 1.649 56.246 54.840 -0.405 0.000 0.749 29 L CB -0.489 41.417 42.059 -0.255 0.000 0.901 29 L HN 0.518 nan 8.230 nan 0.000 0.433 30 E N 0.474 120.617 120.200 -0.095 0.000 2.051 30 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 30 E C 2.372 178.985 176.600 0.022 0.000 0.991 30 E CA 1.230 57.662 56.400 0.054 0.000 0.799 30 E CB 0.095 29.831 29.700 0.061 0.000 0.748 30 E HN 0.376 nan 8.360 nan 0.000 0.449 31 R N 0.028 120.513 120.500 -0.024 0.000 2.091 31 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 31 R C 2.517 178.814 176.300 -0.005 0.000 1.136 31 R CA 1.768 57.858 56.100 -0.018 0.000 0.959 31 R CB -0.325 29.955 30.300 -0.033 0.000 0.856 31 R HN 0.316 nan 8.270 nan 0.000 0.437 32 M N -0.007 119.558 119.600 -0.060 0.000 2.067 32 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 32 M C 1.447 177.805 176.300 0.096 0.000 1.069 32 M CA 1.792 57.110 55.300 0.031 0.000 1.117 32 M CB -0.067 32.427 32.600 -0.176 0.000 1.334 32 M HN 0.007 nan 8.290 nan 0.000 0.407 33 F N 0.799 120.794 119.950 0.075 0.000 2.161 33 F HA -0.205 4.321 4.527 -0.002 0.000 0.300 33 F C 2.154 177.976 175.800 0.036 0.000 1.089 33 F CA 1.290 59.321 58.000 0.051 0.000 1.282 33 F CB -1.163 37.835 39.000 -0.004 0.000 1.010 33 F HN 0.177 nan 8.300 nan 0.000 0.485 34 L N -1.490 119.843 121.223 0.183 0.000 2.068 34 L HA -0.143 4.195 4.340 -0.002 0.000 0.204 34 L C 2.421 179.264 176.870 -0.045 0.000 1.076 34 L CA 1.213 56.094 54.840 0.068 0.000 0.753 34 L CB -0.750 41.336 42.059 0.045 0.000 0.910 34 L HN 0.023 nan 8.230 nan 0.000 0.439 35 S N -0.916 114.688 115.700 -0.159 0.000 2.414 35 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 35 S C 0.371 174.518 174.600 -0.756 0.000 1.022 35 S CA 0.811 58.706 58.200 -0.508 0.000 0.958 35 S CB 0.040 62.793 63.200 -0.744 0.000 0.797 35 S HN 0.205 nan 8.310 nan 0.000 0.493 36 F N 0.559 120.564 119.950 0.092 0.000 2.660 36 F HA 0.377 4.903 4.527 -0.002 0.000 0.352 36 F C -2.327 173.555 175.800 0.135 0.000 1.257 36 F CA -2.047 56.013 58.000 0.099 0.000 1.200 36 F CB 1.357 40.412 39.000 0.092 0.000 1.473 36 F HN -0.065 nan 8.300 nan 0.000 0.561 37 P HA -0.170 nan 4.420 nan 0.000 0.221 37 P C 1.793 179.211 177.300 0.196 0.000 1.145 37 P CA 1.568 64.779 63.100 0.186 0.000 0.795 37 P CB -0.124 31.640 31.700 0.106 0.000 0.775 38 T N -3.664 111.013 114.554 0.205 0.000 2.881 38 T HA -0.156 4.192 4.350 -0.002 0.000 0.270 38 T C 1.703 176.542 174.700 0.231 0.000 1.068 38 T CA 1.884 64.088 62.100 0.172 0.000 1.131 38 T CB -1.796 67.166 68.868 0.156 0.000 0.871 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N 0.233 114.989 114.554 0.336 0.000 2.962 39 T HA 0.011 4.359 4.350 -0.002 0.000 0.270 39 T C 1.785 176.828 174.700 0.571 0.000 1.088 39 T CA 0.716 63.100 62.100 0.474 0.000 1.127 39 T CB -0.497 68.627 68.868 0.428 0.000 0.883 39 T HN 0.465 nan 8.240 nan 0.000 0.493 40 K N 1.335 121.968 120.400 0.387 0.000 2.283 40 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 40 K C 2.586 179.271 176.600 0.143 0.000 1.048 40 K CA 1.548 57.958 56.287 0.205 0.000 0.948 40 K CB -0.519 31.996 32.500 0.025 0.000 0.742 40 K HN 0.699 nan 8.250 nan 0.000 0.458 41 T N -1.662 112.918 114.554 0.043 0.000 2.977 41 T HA -0.162 4.187 4.350 -0.002 0.000 0.271 41 T C 1.422 175.954 174.700 -0.280 0.000 1.105 41 T CA 0.939 62.946 62.100 -0.156 0.000 1.116 41 T CB -0.289 68.403 68.868 -0.293 0.000 0.878 41 T HN 0.175 nan 8.240 nan 0.000 0.509 42 Y N -0.062 120.264 120.300 0.044 0.000 2.482 42 Y HA 0.432 4.981 4.550 -0.002 0.000 0.270 42 Y C 0.417 176.007 175.900 -0.516 0.000 1.152 42 Y CA -1.029 56.940 58.100 -0.218 0.000 1.292 42 Y CB 0.186 38.471 38.460 -0.292 0.000 1.070 42 Y HN 0.255 nan 8.280 nan 0.000 0.528 43 F N 0.313 120.249 119.950 -0.023 0.000 2.623 43 F HA 0.348 4.874 4.527 -0.002 0.000 0.361 43 F C -1.836 173.884 175.800 -0.133 0.000 1.469 43 F CA -2.095 55.741 58.000 -0.273 0.000 1.126 43 F CB 0.657 39.286 39.000 -0.619 0.000 1.221 43 F HN -0.128 nan 8.300 nan 0.000 0.536 44 P HA -0.162 nan 4.420 nan 0.000 0.225 44 P C 1.163 178.589 177.300 0.210 0.000 1.156 44 P CA 1.482 64.665 63.100 0.138 0.000 0.787 44 P CB -0.089 31.663 31.700 0.085 0.000 0.802 45 H N -2.673 116.457 119.070 0.101 0.000 2.547 45 H HA 0.193 4.748 4.556 -0.002 0.000 0.266 45 H C 0.063 175.595 175.328 0.339 0.000 0.988 45 H CA -0.583 55.569 56.048 0.172 0.000 1.147 45 H CB -0.930 28.927 29.762 0.159 0.000 1.365 45 H HN 0.013 nan 8.280 nan 0.000 0.589 46 F N 2.151 121.948 119.950 -0.255 0.000 2.432 46 F HA 0.232 4.758 4.527 -0.002 0.000 0.329 46 F C 0.348 176.072 175.800 -0.128 0.000 1.076 46 F CA -1.861 56.006 58.000 -0.222 0.000 1.018 46 F CB 1.377 40.237 39.000 -0.234 0.000 1.201 46 F HN 0.022 nan 8.300 nan 0.000 0.489 47 D N 2.579 122.978 120.400 -0.001 0.000 2.295 47 D HA 0.210 4.849 4.640 -0.002 0.000 0.248 47 D C 0.046 176.335 176.300 -0.019 0.000 1.154 47 D CA 0.132 54.121 54.000 -0.019 0.000 0.857 47 D CB 0.537 41.309 40.800 -0.045 0.000 1.117 47 D HN 0.494 nan 8.370 nan 0.000 0.468 48 L N 2.656 123.856 121.223 -0.038 0.000 2.769 48 L HA 0.133 4.472 4.340 -0.002 0.000 0.240 48 L C 0.741 177.599 176.870 -0.020 0.000 1.163 48 L CA -0.365 54.424 54.840 -0.084 0.000 0.962 48 L CB -0.295 41.620 42.059 -0.240 0.000 1.258 48 L HN 0.378 nan 8.230 nan 0.000 0.513 49 S N -1.625 114.077 115.700 0.003 0.000 2.573 49 S HA -0.017 4.452 4.470 -0.002 0.000 0.277 49 S C 0.098 174.741 174.600 0.072 0.000 1.346 49 S CA -0.404 57.822 58.200 0.043 0.000 1.034 49 S CB 0.383 63.605 63.200 0.037 0.000 0.879 49 S HN 0.341 nan 8.310 nan 0.000 0.528 50 H N 1.164 120.248 119.070 0.022 0.000 3.064 50 H HA 0.342 4.897 4.556 -0.002 0.000 0.329 50 H C 1.681 177.024 175.328 0.025 0.000 1.020 50 H CA 1.761 57.827 56.048 0.031 0.000 1.402 50 H CB -0.296 29.480 29.762 0.024 0.000 1.379 50 H HN 1.176 nan 8.280 nan 0.000 0.594 51 G N 2.969 111.526 108.800 -0.406 0.000 2.179 51 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.260 51 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.260 51 G C 0.510 175.364 174.900 -0.077 0.000 0.977 51 G CA 0.525 45.506 45.100 -0.198 0.000 0.641 51 G HN 0.985 nan 8.290 nan 0.000 0.533 52 S N 0.351 116.016 115.700 -0.058 0.000 2.642 52 S HA 0.398 4.867 4.470 -0.002 0.000 0.308 52 S C 1.889 176.458 174.600 -0.053 0.000 1.255 52 S CA 0.774 58.947 58.200 -0.044 0.000 1.057 52 S CB 0.899 64.076 63.200 -0.039 0.000 0.785 52 S HN 1.779 nan 8.310 nan 0.000 0.500 53 A N 4.108 126.893 122.820 -0.059 0.000 2.015 53 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 53 A C 2.197 179.726 177.584 -0.091 0.000 1.163 53 A CA 1.481 53.483 52.037 -0.060 0.000 0.646 53 A CB -0.636 18.332 19.000 -0.054 0.000 0.806 53 A HN 0.955 nan 8.150 nan 0.000 0.448 54 Q N -0.564 119.138 119.800 -0.163 0.000 2.079 54 Q HA -0.093 4.245 4.340 -0.002 0.000 0.200 54 Q C 2.024 177.912 176.000 -0.185 0.000 0.974 54 Q CA 1.610 57.217 55.803 -0.328 0.000 0.840 54 Q CB -0.136 28.244 28.738 -0.597 0.000 0.898 54 Q HN 0.457 nan 8.270 nan 0.000 0.430 55 V N 1.195 121.086 119.914 -0.037 0.000 2.343 55 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 55 V C 2.173 178.338 176.094 0.117 0.000 1.051 55 V CA 1.516 63.902 62.300 0.143 0.000 1.036 55 V CB -0.410 31.493 31.823 0.134 0.000 0.654 55 V HN 0.255 nan 8.190 nan 0.000 0.451 56 K N 0.655 121.078 120.400 0.037 0.000 2.026 56 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 56 K C 2.265 178.892 176.600 0.046 0.000 1.048 56 K CA 1.605 57.908 56.287 0.026 0.000 0.929 56 K CB -1.107 31.390 32.500 -0.005 0.000 0.713 56 K HN 0.527 nan 8.250 nan 0.000 0.439 57 G N 0.218 109.043 108.800 0.043 0.000 2.408 57 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 57 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 57 G C 1.528 176.512 174.900 0.140 0.000 1.150 57 G CA 1.034 46.171 45.100 0.062 0.000 0.776 57 G HN 0.391 nan 8.290 nan 0.000 0.542 58 H N 0.607 119.744 119.070 0.111 0.000 2.428 58 H HA 0.082 4.636 4.556 -0.002 0.000 0.296 58 H C 2.650 178.078 175.328 0.167 0.000 1.062 58 H CA 1.455 57.632 56.048 0.215 0.000 1.350 58 H CB -0.426 29.592 29.762 0.427 0.000 1.403 58 H HN 0.210 nan 8.280 nan 0.000 0.533 59 G N 0.484 109.326 108.800 0.071 0.000 2.432 59 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 59 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 59 G C 1.718 176.618 174.900 0.001 0.000 1.135 59 G CA 0.656 45.762 45.100 0.010 0.000 0.767 59 G HN 0.372 nan 8.290 nan 0.000 0.550 60 K N 0.532 120.942 120.400 0.017 0.000 2.057 60 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 60 K C 2.458 179.073 176.600 0.025 0.000 1.050 60 K CA 1.076 57.376 56.287 0.022 0.000 0.935 60 K CB -0.155 32.359 32.500 0.023 0.000 0.715 60 K HN 0.217 nan 8.250 nan 0.000 0.439 61 K N 0.212 120.615 120.400 0.006 0.000 2.097 61 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 61 K C 2.043 178.639 176.600 -0.006 0.000 1.050 61 K CA 1.116 57.414 56.287 0.017 0.000 0.938 61 K CB 0.007 32.538 32.500 0.053 0.000 0.718 61 K HN -0.036 nan 8.250 nan 0.000 0.442 62 V N 1.473 121.332 119.914 -0.092 0.000 2.295 62 V HA -0.257 3.861 4.120 -0.002 0.000 0.246 62 V C 2.376 178.507 176.094 0.062 0.000 1.049 62 V CA 2.067 64.341 62.300 -0.044 0.000 1.024 62 V CB -0.691 31.075 31.823 -0.095 0.000 0.648 62 V HN 0.353 nan 8.190 nan 0.000 0.447 63 A N -0.035 122.849 122.820 0.108 0.000 1.883 63 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 63 A C 1.980 179.707 177.584 0.239 0.000 1.186 63 A CA 2.149 54.333 52.037 0.244 0.000 0.624 63 A CB -0.716 18.403 19.000 0.200 0.000 0.822 63 A HN 0.533 nan 8.150 nan 0.000 0.444 64 D N -0.049 120.437 120.400 0.144 0.000 2.178 64 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 64 D C 2.157 178.517 176.300 0.100 0.000 0.980 64 D CA 1.431 55.506 54.000 0.125 0.000 0.842 64 D CB -0.352 40.500 40.800 0.086 0.000 0.948 64 D HN 0.443 nan 8.370 nan 0.000 0.472 65 A N 0.281 123.148 122.820 0.079 0.000 1.930 65 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 65 A C 2.334 179.928 177.584 0.017 0.000 1.175 65 A CA 0.725 52.795 52.037 0.055 0.000 0.627 65 A CB -0.599 18.433 19.000 0.054 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.973 120.243 121.223 -0.011 0.000 2.056 66 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 66 L C 2.776 179.477 176.870 -0.281 0.000 1.078 66 L CA 1.648 56.392 54.840 -0.160 0.000 0.749 66 L CB -0.913 40.967 42.059 -0.298 0.000 0.901 66 L HN 0.313 nan 8.230 nan 0.000 0.433 67 T N -0.426 114.057 114.554 -0.117 0.000 2.699 67 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 67 T C 1.695 176.379 174.700 -0.026 0.000 1.036 67 T CA 1.979 64.073 62.100 -0.010 0.000 1.147 67 T CB -0.319 68.719 68.868 0.284 0.000 0.862 67 T HN 0.279 nan 8.240 nan 0.000 0.446 68 N N 0.983 119.701 118.700 0.030 0.000 2.120 68 N HA -0.022 4.717 4.740 -0.002 0.000 0.188 68 N C 1.897 177.462 175.510 0.091 0.000 1.024 68 N CA 1.381 54.479 53.050 0.079 0.000 0.852 68 N CB -0.419 38.139 38.487 0.119 0.000 1.003 68 N HN 0.367 nan 8.380 nan 0.000 0.424 69 A N -0.163 122.689 122.820 0.054 0.000 1.902 69 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 69 A C 2.368 180.010 177.584 0.098 0.000 1.181 69 A CA 1.570 53.666 52.037 0.099 0.000 0.623 69 A CB -0.859 18.191 19.000 0.083 0.000 0.818 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N -0.191 119.698 119.914 -0.041 0.000 2.407 70 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 70 V C 2.995 179.020 176.094 -0.115 0.000 1.055 70 V CA 1.806 64.003 62.300 -0.172 0.000 1.049 70 V CB -1.160 30.433 31.823 -0.384 0.000 0.662 70 V HN 0.606 nan 8.190 nan 0.000 0.455 71 A N -1.455 121.289 122.820 -0.127 0.000 2.070 71 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 71 A C 1.500 178.830 177.584 -0.422 0.000 1.159 71 A CA 1.301 53.184 52.037 -0.257 0.000 0.656 71 A CB -0.406 18.411 19.000 -0.305 0.000 0.800 71 A HN 0.696 nan 8.150 nan 0.000 0.453 72 H N -1.379 117.695 119.070 0.007 0.000 2.591 72 H HA 0.224 4.779 4.556 -0.003 0.000 0.241 72 H C 1.014 176.355 175.328 0.022 0.000 1.292 72 H CA -0.099 55.957 56.048 0.013 0.000 1.022 72 H CB 0.358 30.128 29.762 0.013 0.000 1.875 72 H HN 0.177 nan 8.280 nan 0.000 0.570 73 V N 0.474 120.435 119.914 0.079 0.000 2.720 73 V HA -0.166 3.952 4.120 -0.002 0.000 0.256 73 V C 1.167 177.307 176.094 0.077 0.000 1.082 73 V CA 1.900 64.250 62.300 0.084 0.000 1.101 73 V CB 0.118 31.959 31.823 0.030 0.000 0.693 73 V HN 0.447 nan 8.190 nan 0.000 0.479 74 D N -0.678 119.764 120.400 0.070 0.000 2.339 74 D HA 0.058 4.697 4.640 -0.002 0.000 0.217 74 D C 0.380 176.713 176.300 0.054 0.000 1.050 74 D CA 0.463 54.495 54.000 0.054 0.000 0.856 74 D CB 0.525 41.350 40.800 0.042 0.000 0.922 74 D HN 0.498 nan 8.370 nan 0.000 0.518 75 D N -0.176 120.267 120.400 0.072 0.000 2.914 75 D HA 0.129 4.768 4.640 -0.002 0.000 0.349 75 D C 1.551 177.869 176.300 0.031 0.000 1.540 75 D CA -0.082 53.944 54.000 0.042 0.000 0.778 75 D CB 0.178 40.998 40.800 0.034 0.000 1.213 75 D HN -0.170 nan 8.370 nan 0.000 0.451 76 M N 0.141 119.765 119.600 0.040 0.000 2.108 76 M HA -0.050 4.428 4.480 -0.002 0.000 0.261 76 M C -0.786 175.508 176.300 -0.011 0.000 1.066 76 M CA 1.725 57.040 55.300 0.025 0.000 1.107 76 M CB -1.242 31.368 32.600 0.017 0.000 1.356 76 M HN 0.076 nan 8.290 nan 0.000 0.406 77 P HA -0.120 nan 4.420 nan 0.000 0.218 77 P C 0.834 178.119 177.300 -0.025 0.000 1.148 77 P CA 1.273 64.356 63.100 -0.028 0.000 0.822 77 P CB -0.246 31.439 31.700 -0.025 0.000 0.784 78 N N -0.700 117.983 118.700 -0.029 0.000 2.251 78 N HA -0.015 4.724 4.740 -0.002 0.000 0.181 78 N C 1.735 177.209 175.510 -0.060 0.000 1.019 78 N CA 1.250 54.276 53.050 -0.041 0.000 0.862 78 N CB -0.680 37.779 38.487 -0.048 0.000 0.992 78 N HN 0.029 nan 8.380 nan 0.000 0.429 79 A N 0.957 123.731 122.820 -0.075 0.000 2.019 79 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 79 A C 1.958 179.525 177.584 -0.028 0.000 1.164 79 A CA 0.893 52.873 52.037 -0.095 0.000 0.644 79 A CB -0.403 18.550 19.000 -0.079 0.000 0.805 79 A HN 0.211 nan 8.150 nan 0.000 0.449 80 L N -0.913 120.301 121.223 -0.015 0.000 2.667 80 L HA 0.102 4.440 4.340 -0.002 0.000 0.232 80 L C 2.247 179.120 176.870 0.005 0.000 1.138 80 L CA 0.255 55.093 54.840 -0.003 0.000 0.921 80 L CB 0.027 42.072 42.059 -0.023 0.000 1.180 80 L HN 0.377 nan 8.230 nan 0.000 0.487 81 S N 0.903 116.602 115.700 -0.001 0.000 2.372 81 S HA -0.295 4.174 4.470 -0.002 0.000 0.227 81 S C 2.216 176.835 174.600 0.031 0.000 1.044 81 S CA 1.929 60.135 58.200 0.009 0.000 1.050 81 S CB 0.059 63.261 63.200 0.003 0.000 0.901 81 S HN 0.556 nan 8.310 nan 0.000 0.447 82 A N 0.694 123.535 122.820 0.036 0.000 1.902 82 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 82 A C 2.076 179.709 177.584 0.081 0.000 1.181 82 A CA 1.425 53.494 52.037 0.053 0.000 0.623 82 A CB -0.706 18.323 19.000 0.048 0.000 0.818 82 A HN 0.505 nan 8.150 nan 0.000 0.443 83 L N -0.404 120.877 121.223 0.096 0.000 2.156 83 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 83 L C 2.715 179.710 176.870 0.207 0.000 1.095 83 L CA 2.080 57.025 54.840 0.174 0.000 0.770 83 L CB -0.814 41.334 42.059 0.147 0.000 0.914 83 L HN 0.417 nan 8.230 nan 0.000 0.439 84 S N -0.869 114.887 115.700 0.094 0.000 2.368 84 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 84 S C 1.659 176.272 174.600 0.022 0.000 1.029 84 S CA 1.383 59.619 58.200 0.060 0.000 0.988 84 S CB -0.185 63.019 63.200 0.006 0.000 0.838 84 S HN 0.475 nan 8.310 nan 0.000 0.462 85 D N 1.142 121.554 120.400 0.020 0.000 2.117 85 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 85 D C 1.897 178.168 176.300 -0.049 0.000 0.987 85 D CA 0.894 54.888 54.000 -0.010 0.000 0.829 85 D CB -0.569 40.304 40.800 0.122 0.000 0.961 85 D HN 0.368 nan 8.370 nan 0.000 0.460 86 L N 0.353 121.592 121.223 0.027 0.000 2.017 86 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 86 L C 1.996 178.805 176.870 -0.102 0.000 1.073 86 L CA 1.938 56.767 54.840 -0.017 0.000 0.745 86 L CB -0.519 41.542 42.059 0.004 0.000 0.894 86 L HN 0.032 nan 8.230 nan 0.000 0.432 87 H N -0.932 118.120 119.070 -0.030 0.000 2.428 87 H HA 0.098 4.653 4.556 -0.002 0.000 0.296 87 H C 2.113 177.289 175.328 -0.253 0.000 1.062 87 H CA 1.272 57.325 56.048 0.009 0.000 1.350 87 H CB -0.238 29.675 29.762 0.252 0.000 1.403 87 H HN 0.500 nan 8.280 nan 0.000 0.533 88 A N -0.193 122.396 122.820 -0.385 0.000 1.898 88 A HA -0.102 4.217 4.320 -0.002 0.000 0.214 88 A C 1.393 178.534 177.584 -0.739 0.000 1.183 88 A CA 1.498 52.942 52.037 -0.988 0.000 0.622 88 A CB -0.272 18.161 19.000 -0.946 0.000 0.824 88 A HN 0.550 nan 8.150 nan 0.000 0.444 89 H N -2.350 116.594 119.070 -0.210 0.000 2.729 89 H HA 0.234 4.788 4.556 -0.002 0.000 0.263 89 H C 1.907 177.164 175.328 -0.117 0.000 0.961 89 H CA 0.767 56.726 56.048 -0.148 0.000 1.217 89 H CB 0.568 30.274 29.762 -0.094 0.000 1.447 89 H HN 0.373 nan 8.280 nan 0.000 0.496 90 K N 0.991 121.373 120.400 -0.030 0.000 2.216 90 K HA 0.093 4.412 4.320 -0.002 0.000 0.207 90 K C 1.614 178.160 176.600 -0.090 0.000 1.041 90 K CA 0.301 56.559 56.287 -0.049 0.000 0.966 90 K CB 0.346 32.816 32.500 -0.050 0.000 0.955 90 K HN 0.139 nan 8.250 nan 0.000 0.468 91 L N 0.620 121.761 121.223 -0.138 0.000 2.068 91 L HA 0.070 4.409 4.340 -0.002 0.000 0.204 91 L C 0.558 177.385 176.870 -0.072 0.000 1.076 91 L CA 0.616 55.371 54.840 -0.142 0.000 0.753 91 L CB -0.241 41.664 42.059 -0.256 0.000 0.910 91 L HN 0.258 nan 8.230 nan 0.000 0.439 92 R N -0.328 120.105 120.500 -0.112 0.000 3.336 92 R HA -0.123 4.216 4.340 -0.002 0.000 0.260 92 R C -0.732 175.645 176.300 0.129 0.000 1.032 92 R CA -0.204 55.851 56.100 -0.075 0.000 0.693 92 R CB -2.128 28.148 30.300 -0.040 0.000 1.134 92 R HN 0.084 nan 8.270 nan 0.000 0.433 93 V N 1.171 121.163 119.914 0.129 0.000 2.508 93 V HA 0.020 4.139 4.120 -0.002 0.000 0.281 93 V C 1.155 177.415 176.094 0.276 0.000 1.041 93 V CA -0.223 62.029 62.300 -0.080 0.000 1.016 93 V CB 1.258 32.918 31.823 -0.272 0.000 0.984 93 V HN 0.205 nan 8.190 nan 0.000 0.478 94 D N 6.563 127.101 120.400 0.231 0.000 2.458 94 D HA 0.038 4.677 4.640 -0.002 0.000 0.243 94 D C -1.571 174.845 176.300 0.193 0.000 1.146 94 D CA -1.175 52.975 54.000 0.251 0.000 0.877 94 D CB 1.921 42.867 40.800 0.243 0.000 1.176 94 D HN 0.254 nan 8.370 nan 0.000 0.461 95 P HA -0.180 nan 4.420 nan 0.000 0.217 95 P C 1.516 178.889 177.300 0.122 0.000 1.148 95 P CA 1.016 64.123 63.100 0.012 0.000 0.828 95 P CB 0.055 31.617 31.700 -0.229 0.000 0.783 96 V N -2.644 117.312 119.914 0.071 0.000 2.720 96 V HA -0.254 3.865 4.120 -0.002 0.000 0.256 96 V C 1.522 177.635 176.094 0.032 0.000 1.082 96 V CA 2.103 64.426 62.300 0.038 0.000 1.101 96 V CB -1.907 29.929 31.823 0.022 0.000 0.693 96 V HN 0.050 nan 8.190 nan 0.000 0.479 97 N N 0.434 119.162 118.700 0.047 0.000 2.381 97 N HA 0.034 4.773 4.740 -0.002 0.000 0.182 97 N C 1.421 176.842 175.510 -0.148 0.000 1.025 97 N CA 1.539 54.547 53.050 -0.070 0.000 0.888 97 N CB -0.476 37.937 38.487 -0.122 0.000 0.965 97 N HN 0.574 nan 8.380 nan 0.000 0.438 98 F N 1.438 121.323 119.950 -0.108 0.000 2.171 98 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 98 F C 2.242 177.979 175.800 -0.104 0.000 1.090 98 F CA 0.988 58.919 58.000 -0.114 0.000 1.293 98 F CB -0.177 38.734 39.000 -0.148 0.000 1.013 98 F HN 0.069 nan 8.300 nan 0.000 0.486 99 K N 0.860 121.294 120.400 0.056 0.000 2.211 99 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 99 K C 1.549 178.104 176.600 -0.075 0.000 1.050 99 K CA 1.578 57.858 56.287 -0.012 0.000 0.945 99 K CB -0.855 31.621 32.500 -0.041 0.000 0.732 99 K HN 0.306 nan 8.250 nan 0.000 0.451 100 L N 0.072 121.187 121.223 -0.179 0.000 2.044 100 L HA -0.049 4.290 4.340 -0.002 0.000 0.205 100 L C 2.390 179.194 176.870 -0.111 0.000 1.075 100 L CA 0.653 55.287 54.840 -0.343 0.000 0.747 100 L CB -0.577 41.152 42.059 -0.551 0.000 0.903 100 L HN 0.199 nan 8.230 nan 0.000 0.435 101 L N -0.500 120.666 121.223 -0.095 0.000 2.046 101 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 101 L C 2.579 179.451 176.870 0.004 0.000 1.077 101 L CA 1.710 56.514 54.840 -0.059 0.000 0.747 101 L CB -0.528 41.461 42.059 -0.118 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.209 114.508 115.700 0.027 0.000 2.359 102 S HA -0.293 4.176 4.470 -0.002 0.000 0.224 102 S C 1.952 176.623 174.600 0.118 0.000 1.035 102 S CA 1.533 59.775 58.200 0.071 0.000 1.018 102 S CB -0.652 62.589 63.200 0.069 0.000 0.876 102 S HN 0.788 nan 8.310 nan 0.000 0.448 103 H N 0.556 119.649 119.070 0.038 0.000 2.352 103 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 103 H C 2.133 177.516 175.328 0.091 0.000 1.097 103 H CA 1.840 57.936 56.048 0.080 0.000 1.311 103 H CB -0.777 29.028 29.762 0.070 0.000 1.377 103 H HN 0.376 nan 8.280 nan 0.000 0.504 104 C N 0.026 119.304 119.300 -0.037 0.000 2.440 104 C HA -0.064 4.395 4.460 -0.002 0.000 0.278 104 C C 2.779 177.715 174.990 -0.090 0.000 1.295 104 C CA 0.479 59.441 59.018 -0.094 0.000 1.738 104 C CB -1.094 26.660 27.740 0.024 0.000 1.987 104 C HN 0.543 nan 8.230 nan 0.000 0.492 105 L N 0.563 121.777 121.223 -0.016 0.000 2.042 105 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 105 L C 2.359 179.234 176.870 0.008 0.000 1.076 105 L CA 1.755 56.618 54.840 0.038 0.000 0.749 105 L CB -1.320 40.810 42.059 0.118 0.000 0.893 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 L N -1.958 119.267 121.223 0.004 0.000 2.056 106 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 106 L C 2.472 179.181 176.870 -0.268 0.000 1.078 106 L CA 0.599 55.427 54.840 -0.019 0.000 0.749 106 L CB -0.533 41.605 42.059 0.131 0.000 0.901 106 L HN 0.041 nan 8.230 nan 0.000 0.433 107 V N -0.482 119.256 119.914 -0.294 0.000 2.332 107 V HA -0.301 3.817 4.120 -0.002 0.000 0.248 107 V C 2.555 178.459 176.094 -0.317 0.000 1.055 107 V CA 2.342 64.439 62.300 -0.338 0.000 1.038 107 V CB -0.659 30.969 31.823 -0.324 0.000 0.651 107 V HN 0.488 nan 8.190 nan 0.000 0.450 108 T N 0.221 114.636 114.554 -0.233 0.000 2.746 108 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 108 T C 1.854 176.384 174.700 -0.283 0.000 1.039 108 T CA 1.490 63.470 62.100 -0.200 0.000 1.142 108 T CB -0.248 68.548 68.868 -0.120 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.620 121.666 121.223 -0.294 0.000 2.056 109 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 109 L C 3.038 179.600 176.870 -0.513 0.000 1.078 109 L CA 1.070 55.725 54.840 -0.308 0.000 0.749 109 L CB -0.650 41.347 42.059 -0.102 0.000 0.901 109 L HN 0.232 nan 8.230 nan 0.000 0.433 110 A N 0.172 122.440 122.820 -0.919 0.000 1.902 110 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 110 A C 2.462 179.736 177.584 -0.517 0.000 1.181 110 A CA 1.767 53.143 52.037 -1.101 0.000 0.623 110 A CB -0.657 17.626 19.000 -1.195 0.000 0.818 110 A HN 0.400 nan 8.150 nan 0.000 0.443 111 A N -2.214 120.340 122.820 -0.443 0.000 2.119 111 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 111 A C 1.877 179.162 177.584 -0.498 0.000 1.153 111 A CA 1.330 53.121 52.037 -0.410 0.000 0.692 111 A CB -0.565 18.188 19.000 -0.412 0.000 0.799 111 A HN 0.675 nan 8.150 nan 0.000 0.458 112 H N -1.654 117.191 119.070 -0.376 0.000 2.874 112 H HA 0.321 4.875 4.556 -0.002 0.000 0.264 112 H C -0.163 175.039 175.328 -0.210 0.000 1.007 112 H CA 0.280 56.120 56.048 -0.347 0.000 1.207 112 H CB 0.501 29.866 29.762 -0.661 0.000 1.487 112 H HN 0.322 nan 8.280 nan 0.000 0.505 113 L N 2.862 124.037 121.223 -0.081 0.000 2.784 113 L HA 0.217 4.555 4.340 -0.002 0.000 0.241 113 L C -1.656 175.229 176.870 0.026 0.000 1.352 113 L CA -1.323 53.517 54.840 -0.001 0.000 0.911 113 L CB 1.196 43.287 42.059 0.055 0.000 1.227 113 L HN -0.093 nan 8.230 nan 0.000 0.501 114 P HA -0.253 nan 4.420 nan 0.000 0.216 114 P C 1.350 178.683 177.300 0.055 0.000 1.154 114 P CA 1.763 64.870 63.100 0.012 0.000 0.865 114 P CB 0.516 32.206 31.700 -0.017 0.000 0.789 115 A N -0.054 122.794 122.820 0.047 0.000 1.984 115 A HA -0.068 4.251 4.320 -0.002 0.000 0.214 115 A C 1.999 179.622 177.584 0.066 0.000 1.173 115 A CA 0.878 52.943 52.037 0.048 0.000 0.673 115 A CB -0.534 18.484 19.000 0.030 0.000 0.830 115 A HN 0.091 nan 8.150 nan 0.000 0.453 116 E N -0.631 119.621 120.200 0.086 0.000 2.285 116 E HA -0.010 4.338 4.350 -0.002 0.000 0.194 116 E C 0.235 176.915 176.600 0.133 0.000 0.997 116 E CA 0.125 56.581 56.400 0.095 0.000 0.845 116 E CB -0.571 29.188 29.700 0.098 0.000 0.782 116 E HN 0.512 nan 8.360 nan 0.000 0.491 117 F N 3.673 123.624 119.950 0.002 0.000 2.733 117 F HA 0.104 4.631 4.527 -0.001 0.000 0.344 117 F C 0.374 176.186 175.800 0.020 0.000 1.179 117 F CA -0.570 57.429 58.000 -0.002 0.000 1.316 117 F CB -0.522 38.447 39.000 -0.052 0.000 1.577 117 F HN -0.218 nan 8.300 nan 0.000 0.591 118 T N -0.060 114.437 114.554 -0.096 0.000 2.788 118 T HA 0.222 4.570 4.350 -0.002 0.000 0.287 118 T C -1.500 173.095 174.700 -0.175 0.000 1.007 118 T CA -1.490 60.559 62.100 -0.085 0.000 1.005 118 T CB 1.057 69.900 68.868 -0.042 0.000 1.012 118 T HN 0.070 nan 8.240 nan 0.000 0.530 119 P HA -0.069 nan 4.420 nan 0.000 0.216 119 P C 1.687 178.927 177.300 -0.101 0.000 1.153 119 P CA 1.633 64.688 63.100 -0.075 0.000 0.858 119 P CB -0.356 31.323 31.700 -0.035 0.000 0.789 120 A N -0.810 121.963 122.820 -0.078 0.000 1.902 120 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 120 A C 2.342 179.885 177.584 -0.069 0.000 1.181 120 A CA 1.759 53.758 52.037 -0.063 0.000 0.623 120 A CB -1.623 17.354 19.000 -0.039 0.000 0.818 120 A HN 0.048 nan 8.150 nan 0.000 0.443 121 V N -0.659 119.198 119.914 -0.095 0.000 2.379 121 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 121 V C 2.386 178.408 176.094 -0.120 0.000 1.044 121 V CA 2.103 64.351 62.300 -0.087 0.000 1.036 121 V CB -1.009 30.767 31.823 -0.078 0.000 0.664 121 V HN 0.848 nan 8.190 nan 0.000 0.453 122 H N 0.309 119.082 119.070 -0.496 0.000 2.319 122 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 122 H C 2.256 177.492 175.328 -0.154 0.000 1.092 122 H CA 1.544 57.250 56.048 -0.571 0.000 1.302 122 H CB 0.111 29.383 29.762 -0.818 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.142 122.906 122.820 -0.093 0.000 1.902 123 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 123 A C 2.617 180.202 177.584 0.001 0.000 1.181 123 A CA 1.791 53.773 52.037 -0.091 0.000 0.623 123 A CB -0.777 18.162 19.000 -0.100 0.000 0.818 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.058 115.651 115.700 0.016 0.000 2.356 124 S HA -0.102 4.367 4.470 -0.002 0.000 0.223 124 S C 1.845 176.520 174.600 0.126 0.000 1.032 124 S CA 1.445 59.676 58.200 0.052 0.000 1.005 124 S CB -0.518 62.698 63.200 0.026 0.000 0.867 124 S HN 0.497 nan 8.310 nan 0.000 0.449 125 L N 1.103 122.418 121.223 0.154 0.000 2.081 125 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 125 L C 2.369 179.409 176.870 0.284 0.000 1.080 125 L CA 1.642 56.641 54.840 0.265 0.000 0.754 125 L CB -0.594 41.651 42.059 0.311 0.000 0.893 125 L HN 0.327 nan 8.230 nan 0.000 0.433 126 D N -0.104 120.428 120.400 0.221 0.000 2.117 126 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 126 D C 2.187 178.554 176.300 0.112 0.000 0.982 126 D CA 1.246 55.350 54.000 0.174 0.000 0.828 126 D CB 0.189 41.063 40.800 0.123 0.000 0.967 126 D HN 0.121 nan 8.370 nan 0.000 0.464 127 K N -0.704 119.754 120.400 0.098 0.000 2.057 127 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 127 K C 2.023 178.672 176.600 0.082 0.000 1.049 127 K CA 0.899 57.226 56.287 0.067 0.000 0.931 127 K CB -0.336 32.199 32.500 0.058 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 2.047 122.002 119.950 0.008 0.000 2.069 128 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 128 F C 1.743 177.534 175.800 -0.016 0.000 1.113 128 F CA 1.460 59.454 58.000 -0.010 0.000 1.214 128 F CB -0.378 38.617 39.000 -0.008 0.000 0.978 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N -0.007 121.128 121.223 -0.147 0.000 2.131 129 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 129 L C 2.776 179.533 176.870 -0.189 0.000 1.092 129 L CA 1.072 55.768 54.840 -0.239 0.000 0.759 129 L CB -1.170 40.887 42.059 -0.002 0.000 0.903 129 L HN 0.289 nan 8.230 nan 0.000 0.435 130 A N -0.689 122.070 122.820 -0.102 0.000 1.930 130 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 130 A C 2.505 179.999 177.584 -0.150 0.000 1.175 130 A CA 1.946 53.925 52.037 -0.096 0.000 0.627 130 A CB -0.464 18.505 19.000 -0.052 0.000 0.815 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 S N -0.382 115.213 115.700 -0.175 0.000 2.355 131 S HA -0.115 4.353 4.470 -0.002 0.000 0.222 131 S C 1.891 176.344 174.600 -0.245 0.000 1.031 131 S CA 1.332 59.425 58.200 -0.178 0.000 0.993 131 S CB -0.495 62.625 63.200 -0.133 0.000 0.859 131 S HN 0.333 nan 8.310 nan 0.000 0.453 132 V N 2.013 121.698 119.914 -0.381 0.000 2.332 132 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 132 V C 2.432 178.369 176.094 -0.261 0.000 1.055 132 V CA 1.991 64.075 62.300 -0.360 0.000 1.038 132 V CB -0.930 30.590 31.823 -0.505 0.000 0.651 132 V HN 0.440 nan 8.190 nan 0.000 0.450 133 S N -0.561 114.999 115.700 -0.234 0.000 2.382 133 S HA -0.201 4.267 4.470 -0.002 0.000 0.228 133 S C 2.053 176.399 174.600 -0.424 0.000 1.027 133 S CA 1.849 59.877 58.200 -0.287 0.000 0.991 133 S CB -0.426 62.684 63.200 -0.150 0.000 0.823 133 S HN 0.688 nan 8.310 nan 0.000 0.469 134 T N 2.200 116.578 114.554 -0.293 0.000 2.746 134 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 134 T C 1.956 176.507 174.700 -0.249 0.000 1.039 134 T CA 1.266 63.209 62.100 -0.262 0.000 1.142 134 T CB -0.439 68.323 68.868 -0.178 0.000 0.866 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.649 121.436 119.914 -0.212 0.000 2.295 135 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 135 V C 2.441 178.429 176.094 -0.177 0.000 1.049 135 V CA 1.478 63.681 62.300 -0.161 0.000 1.024 135 V CB -0.664 31.081 31.823 -0.130 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N -0.546 120.527 121.223 -0.250 0.000 2.456 136 L HA -0.109 4.230 4.340 -0.002 0.000 0.224 136 L C 2.086 178.788 176.870 -0.280 0.000 1.148 136 L CA 1.389 56.081 54.840 -0.248 0.000 0.825 136 L CB -0.516 41.355 42.059 -0.314 0.000 0.937 136 L HN 0.340 nan 8.230 nan 0.000 0.450 137 T N -1.915 112.377 114.554 -0.438 0.000 3.040 137 T HA 0.026 4.374 4.350 -0.002 0.000 0.266 137 T C 1.745 176.296 174.700 -0.248 0.000 1.005 137 T CA 0.637 62.394 62.100 -0.572 0.000 0.906 137 T CB 0.236 68.543 68.868 -0.935 0.000 1.082 137 T HN 0.421 nan 8.240 nan 0.000 0.531 138 S N 0.980 116.601 115.700 -0.131 0.000 2.481 138 S HA 0.068 4.537 4.470 -0.002 0.000 0.231 138 S C 1.383 175.994 174.600 0.018 0.000 0.996 138 S CA 0.582 58.741 58.200 -0.068 0.000 0.942 138 S CB -0.226 62.935 63.200 -0.065 0.000 0.768 138 S HN 0.365 nan 8.310 nan 0.000 0.520 139 K N -0.228 120.218 120.400 0.077 0.000 2.498 139 K HA 0.320 4.639 4.320 -0.002 0.000 0.207 139 K C 0.192 176.851 176.600 0.099 0.000 1.033 139 K CA -0.245 56.087 56.287 0.075 0.000 1.138 139 K CB 0.020 32.535 32.500 0.026 0.000 0.860 139 K HN 0.393 nan 8.250 nan 0.000 0.490 140 Y N 1.738 121.990 120.300 -0.079 0.000 2.293 140 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 140 Y C 1.076 176.982 175.900 0.011 0.000 1.137 140 Y CA 0.638 58.705 58.100 -0.056 0.000 1.202 140 Y CB 0.380 38.804 38.460 -0.060 0.000 0.990 140 Y HN 0.130 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.596 120.500 0.160 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.163 56.100 0.104 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535