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 1bzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 2.870 124.109 121.223 0.027 0.000 2.361 2 L HA 0.453 4.793 4.340 -0.001 0.000 0.278 2 L C 0.602 177.484 176.870 0.021 0.000 1.113 2 L CA -0.316 54.547 54.840 0.038 0.000 0.849 2 L CB 0.850 42.947 42.059 0.064 0.000 1.155 2 L HN 0.887 nan 8.230 nan 0.000 0.452 3 S N 3.715 119.424 115.700 0.015 0.000 2.641 3 S HA 0.310 4.779 4.470 -0.001 0.000 0.261 3 S C -1.875 172.727 174.600 0.004 0.000 1.257 3 S CA -1.096 57.108 58.200 0.006 0.000 0.983 3 S CB 0.749 63.950 63.200 0.002 0.000 0.990 3 S HN 0.397 nan 8.310 nan 0.000 0.572 4 P HA 0.106 nan 4.420 nan 0.000 0.219 4 P C 1.437 178.732 177.300 -0.009 0.000 1.150 4 P CA 1.530 64.627 63.100 -0.005 0.000 0.814 4 P CB -0.270 31.427 31.700 -0.005 0.000 0.787 5 A N -0.031 122.785 122.820 -0.007 0.000 1.930 5 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 5 A C 1.996 179.574 177.584 -0.010 0.000 1.175 5 A CA 1.739 53.770 52.037 -0.009 0.000 0.627 5 A CB -1.341 17.654 19.000 -0.008 0.000 0.815 5 A HN 0.064 nan 8.150 nan 0.000 0.443 6 D N 0.233 120.631 120.400 -0.005 0.000 2.104 6 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 6 D C 1.885 178.171 176.300 -0.023 0.000 0.994 6 D CA 1.589 55.588 54.000 -0.001 0.000 0.830 6 D CB -0.295 40.518 40.800 0.021 0.000 0.959 6 D HN 0.526 nan 8.370 nan 0.000 0.452 7 K N 0.113 120.498 120.400 -0.024 0.000 2.103 7 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 7 K C 2.179 178.742 176.600 -0.062 0.000 1.048 7 K CA 1.194 57.449 56.287 -0.053 0.000 0.930 7 K CB -0.242 32.237 32.500 -0.035 0.000 0.716 7 K HN 0.052 nan 8.250 nan 0.000 0.444 8 T N 1.479 116.011 114.554 -0.036 0.000 2.746 8 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 8 T C 1.544 176.229 174.700 -0.024 0.000 1.039 8 T CA 1.277 63.360 62.100 -0.027 0.000 1.142 8 T CB -0.225 68.633 68.868 -0.016 0.000 0.866 8 T HN 0.208 nan 8.240 nan 0.000 0.444 9 N N 1.006 119.693 118.700 -0.023 0.000 2.120 9 N HA -0.053 4.687 4.740 -0.001 0.000 0.188 9 N C 1.987 177.490 175.510 -0.011 0.000 1.024 9 N CA 0.731 53.774 53.050 -0.011 0.000 0.852 9 N CB -0.820 37.662 38.487 -0.008 0.000 1.003 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 V N 1.706 121.580 119.914 -0.067 0.000 2.295 10 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 10 V C 2.171 178.230 176.094 -0.058 0.000 1.049 10 V CA 1.526 63.740 62.300 -0.143 0.000 1.024 10 V CB -0.396 31.159 31.823 -0.448 0.000 0.648 10 V HN 0.308 nan 8.190 nan 0.000 0.447 11 K N 0.161 120.517 120.400 -0.072 0.000 2.103 11 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 11 K C 2.271 178.900 176.600 0.049 0.000 1.048 11 K CA 1.501 57.782 56.287 -0.009 0.000 0.930 11 K CB -0.383 32.097 32.500 -0.033 0.000 0.716 11 K HN 0.494 nan 8.250 nan 0.000 0.444 12 A N 1.431 124.270 122.820 0.032 0.000 1.872 12 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 12 A C 2.377 180.001 177.584 0.066 0.000 1.187 12 A CA 1.649 53.711 52.037 0.040 0.000 0.614 12 A CB -0.653 18.362 19.000 0.026 0.000 0.826 12 A HN 0.310 nan 8.150 nan 0.000 0.442 13 A N -1.535 121.340 122.820 0.091 0.000 1.898 13 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 13 A C 2.142 179.800 177.584 0.123 0.000 1.181 13 A CA 1.307 53.418 52.037 0.122 0.000 0.620 13 A CB -0.905 18.197 19.000 0.170 0.000 0.819 13 A HN 0.810 nan 8.150 nan 0.000 0.442 14 W N 0.789 122.088 121.300 -0.001 0.000 2.363 14 W HA -0.145 4.514 4.660 -0.001 0.000 0.296 14 W C 2.134 178.660 176.519 0.012 0.000 1.212 14 W CA 1.577 58.925 57.345 0.005 0.000 1.260 14 W CB -0.477 28.949 29.460 -0.057 0.000 1.131 14 W HN 0.402 nan 8.180 nan 0.000 0.530 15 G N 0.751 109.603 108.800 0.086 0.000 2.446 15 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 15 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 15 G C 1.655 176.526 174.900 -0.048 0.000 1.168 15 G CA 1.071 46.185 45.100 0.023 0.000 0.771 15 G HN 0.040 nan 8.290 nan 0.000 0.551 16 K N 0.350 120.730 120.400 -0.033 0.000 2.097 16 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 16 K C 2.691 179.254 176.600 -0.061 0.000 1.049 16 K CA 0.872 57.145 56.287 -0.023 0.000 0.933 16 K CB -0.591 31.919 32.500 0.017 0.000 0.717 16 K HN 0.252 nan 8.250 nan 0.000 0.442 17 V N 0.134 119.937 119.914 -0.185 0.000 2.252 17 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 17 V C 1.945 177.865 176.094 -0.290 0.000 1.056 17 V CA 1.997 64.115 62.300 -0.302 0.000 1.022 17 V CB -1.156 30.208 31.823 -0.764 0.000 0.641 17 V HN 0.697 nan 8.190 nan 0.000 0.445 18 G N -0.055 108.546 108.800 -0.331 0.000 2.634 18 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.318 18 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.318 18 G C 1.159 175.886 174.900 -0.289 0.000 1.207 18 G CA 0.911 45.873 45.100 -0.231 0.000 0.987 18 G HN 1.245 nan 8.290 nan 0.000 0.547 19 A N -1.008 121.613 122.820 -0.331 0.000 2.119 19 A HA 0.163 4.482 4.320 -0.001 0.000 0.217 19 A C 1.727 178.958 177.584 -0.588 0.000 1.153 19 A CA 1.904 53.691 52.037 -0.417 0.000 0.692 19 A CB -0.450 18.300 19.000 -0.417 0.000 0.799 19 A HN 0.738 nan 8.150 nan 0.000 0.458 20 H N -0.662 118.121 119.070 -0.479 0.000 2.533 20 H HA 0.302 4.857 4.556 -0.001 0.000 0.271 20 H C 2.176 176.997 175.328 -0.846 0.000 1.000 20 H CA 0.533 56.135 56.048 -0.742 0.000 1.149 20 H CB -0.155 28.820 29.762 -1.312 0.000 1.375 20 H HN 0.552 nan 8.280 nan 0.000 0.582 21 A N 1.144 123.669 122.820 -0.493 0.000 1.884 21 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 21 A C 2.782 180.288 177.584 -0.130 0.000 1.197 21 A CA 1.882 53.733 52.037 -0.311 0.000 0.637 21 A CB -1.184 17.744 19.000 -0.119 0.000 0.827 21 A HN 0.470 nan 8.150 nan 0.000 0.450 22 G N -0.947 107.789 108.800 -0.105 0.000 2.422 22 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 22 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 22 G C 1.508 176.393 174.900 -0.025 0.000 1.146 22 G CA 1.107 46.186 45.100 -0.035 0.000 0.769 22 G HN 0.690 nan 8.290 nan 0.000 0.547 23 E N -0.650 119.508 120.200 -0.071 0.000 2.106 23 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 23 E C 2.064 178.739 176.600 0.126 0.000 0.984 23 E CA 0.599 57.002 56.400 0.007 0.000 0.806 23 E CB -0.155 29.541 29.700 -0.007 0.000 0.750 23 E HN 0.462 nan 8.360 nan 0.000 0.458 24 Y N 0.299 120.531 120.300 -0.113 0.000 2.242 24 Y HA -0.007 4.543 4.550 -0.001 0.000 0.291 24 Y C 2.537 178.410 175.900 -0.044 0.000 1.137 24 Y CA 1.014 59.028 58.100 -0.144 0.000 1.181 24 Y CB -1.287 37.046 38.460 -0.211 0.000 0.989 24 Y HN 0.158 nan 8.280 nan 0.000 0.527 25 G N -0.223 108.670 108.800 0.155 0.000 2.446 25 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 25 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 25 G C 1.979 176.916 174.900 0.062 0.000 1.168 25 G CA 1.374 46.538 45.100 0.108 0.000 0.771 25 G HN 0.454 nan 8.290 nan 0.000 0.551 26 A N 0.582 123.440 122.820 0.063 0.000 1.902 26 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 26 A C 2.170 179.784 177.584 0.050 0.000 1.181 26 A CA 2.014 54.085 52.037 0.056 0.000 0.623 26 A CB -0.458 18.572 19.000 0.050 0.000 0.818 26 A HN 0.493 nan 8.150 nan 0.000 0.443 27 E N -0.129 120.113 120.200 0.069 0.000 2.106 27 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 27 E C 2.096 178.703 176.600 0.011 0.000 0.984 27 E CA 0.931 57.369 56.400 0.063 0.000 0.806 27 E CB -0.244 29.507 29.700 0.086 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.458 28 A N 1.105 123.925 122.820 0.000 0.000 1.902 28 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 28 A C 2.189 179.703 177.584 -0.116 0.000 1.181 28 A CA 1.144 53.158 52.037 -0.039 0.000 0.623 28 A CB -0.655 18.344 19.000 -0.003 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -0.854 120.276 121.223 -0.155 0.000 2.017 29 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 29 L C 2.680 179.239 176.870 -0.518 0.000 1.073 29 L CA 1.931 56.517 54.840 -0.423 0.000 0.745 29 L CB -0.536 41.350 42.059 -0.289 0.000 0.894 29 L HN 0.630 nan 8.230 nan 0.000 0.432 30 E N 0.448 120.570 120.200 -0.130 0.000 2.110 30 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 30 E C 2.338 178.939 176.600 0.002 0.000 0.988 30 E CA 1.133 57.560 56.400 0.046 0.000 0.804 30 E CB 0.088 29.872 29.700 0.141 0.000 0.745 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 R N -0.043 120.429 120.500 -0.046 0.000 2.081 31 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 31 R C 2.561 178.834 176.300 -0.046 0.000 1.131 31 R CA 1.723 57.795 56.100 -0.046 0.000 0.960 31 R CB -0.345 29.922 30.300 -0.054 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.436 32 M N 0.025 119.575 119.600 -0.083 0.000 2.086 32 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 32 M C 1.355 177.692 176.300 0.061 0.000 1.067 32 M CA 1.753 57.064 55.300 0.019 0.000 1.116 32 M CB -0.008 32.499 32.600 -0.155 0.000 1.348 32 M HN 0.024 nan 8.290 nan 0.000 0.407 33 F N 0.656 120.647 119.950 0.069 0.000 2.216 33 F HA -0.157 4.370 4.527 0.001 0.000 0.300 33 F C 2.091 177.906 175.800 0.025 0.000 1.085 33 F CA 1.129 59.158 58.000 0.049 0.000 1.326 33 F CB -1.056 37.947 39.000 0.004 0.000 1.027 33 F HN 0.165 nan 8.300 nan 0.000 0.497 34 L N -1.545 119.774 121.223 0.159 0.000 2.095 34 L HA -0.125 4.214 4.340 -0.001 0.000 0.204 34 L C 2.394 179.223 176.870 -0.069 0.000 1.080 34 L CA 1.130 55.998 54.840 0.046 0.000 0.759 34 L CB -0.766 41.301 42.059 0.013 0.000 0.914 34 L HN -0.002 nan 8.230 nan 0.000 0.439 35 S N -0.667 114.910 115.700 -0.204 0.000 2.395 35 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 35 S C 0.327 174.475 174.600 -0.753 0.000 1.027 35 S CA 0.821 58.672 58.200 -0.582 0.000 0.965 35 S CB 0.046 62.677 63.200 -0.947 0.000 0.812 35 S HN 0.178 nan 8.310 nan 0.000 0.482 36 F N 1.009 121.015 119.950 0.092 0.000 2.550 36 F HA 0.403 4.929 4.527 -0.002 0.000 0.348 36 F C -2.248 173.637 175.800 0.143 0.000 1.219 36 F CA -2.680 55.381 58.000 0.102 0.000 1.203 36 F CB 0.906 39.963 39.000 0.095 0.000 1.436 36 F HN -0.045 nan 8.300 nan 0.000 0.541 37 P HA -0.173 nan 4.420 nan 0.000 0.219 37 P C 1.770 179.193 177.300 0.204 0.000 1.146 37 P CA 1.629 64.845 63.100 0.192 0.000 0.808 37 P CB -0.216 31.551 31.700 0.111 0.000 0.779 38 T N -3.280 111.401 114.554 0.211 0.000 2.929 38 T HA -0.150 4.199 4.350 -0.001 0.000 0.271 38 T C 1.652 176.499 174.700 0.244 0.000 1.085 38 T CA 1.894 64.102 62.100 0.179 0.000 1.125 38 T CB -1.762 67.201 68.868 0.157 0.000 0.874 38 T HN 0.267 nan 8.240 nan 0.000 0.494 39 T N -0.239 114.529 114.554 0.356 0.000 3.035 39 T HA 0.077 4.426 4.350 -0.001 0.000 0.268 39 T C 1.775 176.838 174.700 0.605 0.000 1.109 39 T CA 0.547 62.953 62.100 0.509 0.000 1.119 39 T CB -0.441 68.697 68.868 0.451 0.000 0.900 39 T HN 0.450 nan 8.240 nan 0.000 0.503 40 K N 1.323 121.962 120.400 0.398 0.000 2.362 40 K HA -0.060 4.259 4.320 -0.001 0.000 0.200 40 K C 2.623 179.301 176.600 0.130 0.000 1.046 40 K CA 1.508 57.908 56.287 0.190 0.000 0.952 40 K CB -0.442 32.059 32.500 0.003 0.000 0.753 40 K HN 0.688 nan 8.250 nan 0.000 0.466 41 T N -1.649 112.933 114.554 0.047 0.000 2.929 41 T HA -0.176 4.173 4.350 -0.001 0.000 0.271 41 T C 1.476 175.981 174.700 -0.325 0.000 1.085 41 T CA 0.999 62.991 62.100 -0.181 0.000 1.125 41 T CB -0.309 68.375 68.868 -0.306 0.000 0.874 41 T HN 0.198 nan 8.240 nan 0.000 0.494 42 Y N -0.162 120.141 120.300 0.005 0.000 2.466 42 Y HA 0.434 4.984 4.550 0.000 0.000 0.272 42 Y C 0.511 176.084 175.900 -0.545 0.000 1.169 42 Y CA -0.883 57.063 58.100 -0.257 0.000 1.285 42 Y CB 0.076 38.322 38.460 -0.356 0.000 1.078 42 Y HN 0.253 nan 8.280 nan 0.000 0.523 43 F N 0.293 120.225 119.950 -0.031 0.000 2.818 43 F HA 0.331 4.858 4.527 -0.001 0.000 0.369 43 F C -1.706 173.992 175.800 -0.170 0.000 1.327 43 F CA -1.915 55.912 58.000 -0.289 0.000 1.211 43 F CB 0.539 39.198 39.000 -0.569 0.000 1.036 43 F HN -0.103 nan 8.300 nan 0.000 0.510 44 P HA -0.169 nan 4.420 nan 0.000 0.226 44 P C 1.062 178.456 177.300 0.156 0.000 1.153 44 P CA 1.470 64.627 63.100 0.095 0.000 0.777 44 P CB -0.133 31.600 31.700 0.055 0.000 0.794 45 H N -2.950 116.169 119.070 0.082 0.000 2.539 45 H HA 0.220 4.775 4.556 -0.002 0.000 0.267 45 H C -0.033 175.488 175.328 0.322 0.000 0.982 45 H CA -0.557 55.584 56.048 0.156 0.000 1.146 45 H CB -0.708 29.138 29.762 0.140 0.000 1.382 45 H HN 0.004 nan 8.280 nan 0.000 0.577 46 F N 1.947 121.725 119.950 -0.287 0.000 2.470 46 F HA 0.245 4.771 4.527 -0.003 0.000 0.329 46 F C 0.219 175.942 175.800 -0.129 0.000 1.072 46 F CA -1.954 55.910 58.000 -0.228 0.000 0.989 46 F CB 1.555 40.411 39.000 -0.240 0.000 1.193 46 F HN -0.017 nan 8.300 nan 0.000 0.481 47 D N 2.649 123.058 120.400 0.015 0.000 2.339 47 D HA 0.195 4.834 4.640 -0.001 0.000 0.241 47 D C 0.197 176.494 176.300 -0.005 0.000 1.183 47 D CA 0.185 54.177 54.000 -0.014 0.000 0.859 47 D CB 0.424 41.196 40.800 -0.048 0.000 1.067 47 D HN 0.486 nan 8.370 nan 0.000 0.484 48 L N 2.803 124.011 121.223 -0.024 0.000 2.685 48 L HA 0.109 4.448 4.340 -0.001 0.000 0.233 48 L C 0.905 177.773 176.870 -0.004 0.000 1.173 48 L CA -0.327 54.474 54.840 -0.065 0.000 0.961 48 L CB -0.482 41.410 42.059 -0.279 0.000 1.217 48 L HN 0.357 nan 8.230 nan 0.000 0.478 49 S N -1.789 113.916 115.700 0.010 0.000 2.579 49 S HA 0.005 4.475 4.470 -0.001 0.000 0.275 49 S C 0.088 174.727 174.600 0.067 0.000 1.345 49 S CA -0.492 57.735 58.200 0.044 0.000 1.031 49 S CB 0.532 63.750 63.200 0.030 0.000 0.892 49 S HN 0.348 nan 8.310 nan 0.000 0.529 50 H N 1.295 120.383 119.070 0.030 0.000 3.070 50 H HA 0.355 4.910 4.556 -0.001 0.000 0.313 50 H C 1.599 176.944 175.328 0.029 0.000 0.997 50 H CA 1.546 57.617 56.048 0.038 0.000 1.438 50 H CB -0.400 29.380 29.762 0.030 0.000 1.455 50 H HN 1.259 nan 8.280 nan 0.000 0.575 51 G N 3.466 111.923 108.800 -0.572 0.000 2.148 51 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.254 51 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.254 51 G C 0.416 175.214 174.900 -0.170 0.000 0.981 51 G CA 0.530 45.378 45.100 -0.421 0.000 0.670 51 G HN 1.123 nan 8.290 nan 0.000 0.528 52 S N -0.309 115.325 115.700 -0.110 0.000 2.563 52 S HA 0.558 5.027 4.470 -0.001 0.000 0.284 52 S C 1.807 176.355 174.600 -0.086 0.000 1.331 52 S CA 0.611 58.763 58.200 -0.080 0.000 1.047 52 S CB 1.562 64.723 63.200 -0.064 0.000 0.859 52 S HN 1.776 nan 8.310 nan 0.000 0.514 53 A N 2.816 125.581 122.820 -0.091 0.000 2.015 53 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 53 A C 2.295 179.807 177.584 -0.120 0.000 1.163 53 A CA 1.466 53.452 52.037 -0.085 0.000 0.646 53 A CB -0.804 18.151 19.000 -0.075 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.641 119.028 119.800 -0.219 0.000 2.084 54 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 54 Q C 2.098 177.951 176.000 -0.245 0.000 0.978 54 Q CA 1.759 57.289 55.803 -0.455 0.000 0.844 54 Q CB -0.235 27.954 28.738 -0.916 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.426 55 V N 0.905 120.792 119.914 -0.046 0.000 2.358 55 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 55 V C 1.931 178.103 176.094 0.130 0.000 1.047 55 V CA 1.739 64.144 62.300 0.175 0.000 1.035 55 V CB -0.391 31.537 31.823 0.175 0.000 0.658 55 V HN 0.285 nan 8.190 nan 0.000 0.452 56 K N 0.488 120.910 120.400 0.037 0.000 2.032 56 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 56 K C 2.268 178.897 176.600 0.048 0.000 1.048 56 K CA 1.638 57.940 56.287 0.025 0.000 0.927 56 K CB -0.736 31.756 32.500 -0.013 0.000 0.712 56 K HN 0.538 nan 8.250 nan 0.000 0.441 57 G N 0.286 109.112 108.800 0.045 0.000 2.418 57 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 57 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 57 G C 1.320 176.311 174.900 0.153 0.000 1.158 57 G CA 1.158 46.301 45.100 0.072 0.000 0.771 57 G HN 0.326 nan 8.290 nan 0.000 0.545 58 H N 0.845 120.003 119.070 0.148 0.000 2.353 58 H HA -0.002 4.554 4.556 0.000 0.000 0.300 58 H C 2.725 178.164 175.328 0.184 0.000 1.090 58 H CA 1.861 58.062 56.048 0.256 0.000 1.327 58 H CB -0.631 29.428 29.762 0.495 0.000 1.383 58 H HN 0.226 nan 8.280 nan 0.000 0.508 59 G N 0.261 109.108 108.800 0.079 0.000 2.469 59 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.219 59 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.219 59 G C 1.786 176.691 174.900 0.008 0.000 1.150 59 G CA 1.250 46.361 45.100 0.018 0.000 0.763 59 G HN 0.363 nan 8.290 nan 0.000 0.561 60 K N 0.884 121.299 120.400 0.026 0.000 2.057 60 K HA -0.002 4.317 4.320 -0.001 0.000 0.207 60 K C 2.423 179.044 176.600 0.036 0.000 1.049 60 K CA 1.443 57.748 56.287 0.031 0.000 0.931 60 K CB -0.313 32.205 32.500 0.031 0.000 0.714 60 K HN 0.308 nan 8.250 nan 0.000 0.440 61 K N -0.338 120.075 120.400 0.022 0.000 2.097 61 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 61 K C 1.977 178.579 176.600 0.004 0.000 1.050 61 K CA 1.347 57.653 56.287 0.032 0.000 0.938 61 K CB -0.129 32.414 32.500 0.072 0.000 0.718 61 K HN -0.054 nan 8.250 nan 0.000 0.442 62 V N 1.437 121.301 119.914 -0.083 0.000 2.295 62 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 62 V C 2.369 178.503 176.094 0.067 0.000 1.049 62 V CA 2.075 64.351 62.300 -0.040 0.000 1.024 62 V CB -0.678 31.081 31.823 -0.107 0.000 0.648 62 V HN 0.358 nan 8.190 nan 0.000 0.447 63 A N -0.127 122.763 122.820 0.118 0.000 1.902 63 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 63 A C 1.979 179.710 177.584 0.245 0.000 1.181 63 A CA 2.130 54.322 52.037 0.258 0.000 0.623 63 A CB -0.691 18.439 19.000 0.217 0.000 0.818 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 D N 0.043 120.532 120.400 0.148 0.000 2.104 64 D HA -0.076 4.564 4.640 -0.001 0.000 0.194 64 D C 2.264 178.624 176.300 0.101 0.000 0.994 64 D CA 1.603 55.679 54.000 0.128 0.000 0.830 64 D CB -0.471 40.383 40.800 0.090 0.000 0.959 64 D HN 0.415 nan 8.370 nan 0.000 0.452 65 A N 0.520 123.384 122.820 0.074 0.000 1.883 65 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 65 A C 2.072 179.658 177.584 0.002 0.000 1.186 65 A CA 1.082 53.145 52.037 0.044 0.000 0.624 65 A CB -0.661 18.364 19.000 0.042 0.000 0.822 65 A HN 0.164 nan 8.150 nan 0.000 0.444 66 L N -0.137 121.070 121.223 -0.027 0.000 2.046 66 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 66 L C 2.705 179.382 176.870 -0.322 0.000 1.077 66 L CA 2.381 57.102 54.840 -0.198 0.000 0.747 66 L CB -1.615 40.274 42.059 -0.284 0.000 0.896 66 L HN 0.406 nan 8.230 nan 0.000 0.432 67 T N -0.594 113.895 114.554 -0.108 0.000 2.720 67 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 67 T C 1.744 176.450 174.700 0.008 0.000 1.037 67 T CA 1.544 63.639 62.100 -0.008 0.000 1.144 67 T CB -0.308 68.733 68.868 0.288 0.000 0.864 67 T HN 0.290 nan 8.240 nan 0.000 0.444 68 N N 1.689 120.431 118.700 0.069 0.000 2.069 68 N HA -0.087 4.652 4.740 -0.001 0.000 0.191 68 N C 1.908 177.534 175.510 0.193 0.000 1.031 68 N CA 1.810 54.953 53.050 0.155 0.000 0.852 68 N CB -0.573 37.974 38.487 0.100 0.000 1.018 68 N HN 0.379 nan 8.380 nan 0.000 0.423 69 A N -0.124 122.747 122.820 0.085 0.000 1.930 69 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 69 A C 2.470 180.134 177.584 0.133 0.000 1.175 69 A CA 1.506 53.618 52.037 0.126 0.000 0.627 69 A CB -0.740 18.309 19.000 0.081 0.000 0.815 69 A HN 0.187 nan 8.150 nan 0.000 0.443 70 V N -0.156 119.741 119.914 -0.028 0.000 2.358 70 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 70 V C 3.033 179.045 176.094 -0.136 0.000 1.047 70 V CA 1.748 63.922 62.300 -0.210 0.000 1.035 70 V CB -1.180 30.366 31.823 -0.462 0.000 0.658 70 V HN 0.600 nan 8.190 nan 0.000 0.452 71 A N -0.984 121.764 122.820 -0.120 0.000 1.940 71 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 71 A C 1.662 178.922 177.584 -0.540 0.000 1.176 71 A CA 1.566 53.435 52.037 -0.280 0.000 0.631 71 A CB -0.479 18.363 19.000 -0.262 0.000 0.814 71 A HN 0.715 nan 8.150 nan 0.000 0.446 72 H N -1.418 117.653 119.070 0.001 0.000 2.528 72 H HA 0.236 4.791 4.556 -0.001 0.000 0.256 72 H C 1.124 176.464 175.328 0.019 0.000 1.204 72 H CA 0.075 56.128 56.048 0.008 0.000 0.955 72 H CB 0.285 30.053 29.762 0.010 0.000 1.817 72 H HN 0.227 nan 8.280 nan 0.000 0.579 73 V N 0.544 120.485 119.914 0.044 0.000 2.688 73 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 73 V C 1.418 177.550 176.094 0.064 0.000 1.084 73 V CA 1.901 64.244 62.300 0.071 0.000 1.103 73 V CB 0.042 31.872 31.823 0.013 0.000 0.688 73 V HN 0.425 nan 8.190 nan 0.000 0.480 74 D N -0.510 119.918 120.400 0.046 0.000 2.323 74 D HA 0.007 4.646 4.640 -0.001 0.000 0.209 74 D C 0.559 176.888 176.300 0.048 0.000 0.973 74 D CA 0.892 54.915 54.000 0.039 0.000 0.874 74 D CB 0.287 41.100 40.800 0.022 0.000 0.930 74 D HN 0.597 nan 8.370 nan 0.000 0.521 75 D N -0.170 120.273 120.400 0.071 0.000 2.849 75 D HA 0.146 4.786 4.640 -0.001 0.000 0.314 75 D C 1.223 177.556 176.300 0.056 0.000 1.210 75 D CA -0.110 53.924 54.000 0.057 0.000 0.756 75 D CB 0.152 40.987 40.800 0.058 0.000 1.222 75 D HN -0.226 nan 8.370 nan 0.000 0.521 76 M N 0.288 119.915 119.600 0.046 0.000 2.117 76 M HA 0.009 4.489 4.480 -0.001 0.000 0.262 76 M C -0.861 175.433 176.300 -0.010 0.000 1.065 76 M CA 1.519 56.835 55.300 0.026 0.000 1.114 76 M CB -0.940 31.666 32.600 0.009 0.000 1.361 76 M HN 0.210 nan 8.290 nan 0.000 0.408 77 P HA -0.154 nan 4.420 nan 0.000 0.216 77 P C 0.549 177.836 177.300 -0.022 0.000 1.157 77 P CA 1.575 64.660 63.100 -0.025 0.000 0.880 77 P CB -0.193 31.495 31.700 -0.020 0.000 0.791 78 N N -1.033 117.657 118.700 -0.018 0.000 2.171 78 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 78 N C 1.790 177.269 175.510 -0.052 0.000 1.021 78 N CA 1.113 54.146 53.050 -0.028 0.000 0.854 78 N CB -0.630 37.843 38.487 -0.024 0.000 0.994 78 N HN 0.010 nan 8.380 nan 0.000 0.426 79 A N 0.570 123.351 122.820 -0.065 0.000 1.908 79 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 79 A C 1.644 179.190 177.584 -0.064 0.000 1.181 79 A CA 1.134 53.103 52.037 -0.113 0.000 0.627 79 A CB -0.448 18.503 19.000 -0.082 0.000 0.818 79 A HN 0.242 nan 8.150 nan 0.000 0.445 80 L N -0.640 120.561 121.223 -0.036 0.000 2.741 80 L HA 0.124 4.463 4.340 -0.001 0.000 0.237 80 L C 2.097 178.960 176.870 -0.011 0.000 1.178 80 L CA 0.124 54.951 54.840 -0.022 0.000 0.973 80 L CB 0.043 42.078 42.059 -0.040 0.000 1.255 80 L HN 0.378 nan 8.230 nan 0.000 0.498 81 S N 1.047 116.739 115.700 -0.013 0.000 2.368 81 S HA -0.291 4.179 4.470 -0.001 0.000 0.226 81 S C 2.222 176.833 174.600 0.018 0.000 1.044 81 S CA 1.989 60.188 58.200 -0.001 0.000 1.062 81 S CB 0.093 63.291 63.200 -0.004 0.000 0.931 81 S HN 0.580 nan 8.310 nan 0.000 0.440 82 A N 0.762 123.596 122.820 0.023 0.000 1.902 82 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 82 A C 2.092 179.717 177.584 0.069 0.000 1.181 82 A CA 1.518 53.580 52.037 0.041 0.000 0.623 82 A CB -0.772 18.250 19.000 0.036 0.000 0.818 82 A HN 0.499 nan 8.150 nan 0.000 0.443 83 L N -0.350 120.925 121.223 0.085 0.000 2.093 83 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 83 L C 2.757 179.756 176.870 0.215 0.000 1.085 83 L CA 2.130 57.075 54.840 0.174 0.000 0.755 83 L CB -0.833 41.308 42.059 0.137 0.000 0.904 83 L HN 0.420 nan 8.230 nan 0.000 0.435 84 S N -1.045 114.705 115.700 0.084 0.000 2.382 84 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 84 S C 1.727 176.330 174.600 0.005 0.000 1.027 84 S CA 1.512 59.735 58.200 0.039 0.000 0.991 84 S CB -0.206 62.986 63.200 -0.013 0.000 0.823 84 S HN 0.482 nan 8.310 nan 0.000 0.469 85 D N 0.848 121.246 120.400 -0.004 0.000 2.123 85 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 85 D C 1.954 178.202 176.300 -0.087 0.000 0.976 85 D CA 0.926 54.887 54.000 -0.064 0.000 0.831 85 D CB -0.456 40.388 40.800 0.073 0.000 0.974 85 D HN 0.391 nan 8.370 nan 0.000 0.469 86 L N 0.603 121.832 121.223 0.011 0.000 2.046 86 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 86 L C 1.941 178.741 176.870 -0.116 0.000 1.077 86 L CA 1.961 56.783 54.840 -0.031 0.000 0.747 86 L CB -0.574 41.482 42.059 -0.004 0.000 0.896 86 L HN 0.007 nan 8.230 nan 0.000 0.432 87 H N -0.756 118.294 119.070 -0.033 0.000 2.403 87 H HA 0.155 4.711 4.556 -0.000 0.000 0.298 87 H C 2.179 177.349 175.328 -0.263 0.000 1.059 87 H CA 1.313 57.371 56.048 0.017 0.000 1.363 87 H CB -0.280 29.636 29.762 0.257 0.000 1.410 87 H HN 0.492 nan 8.280 nan 0.000 0.528 88 A N 0.388 123.004 122.820 -0.340 0.000 1.873 88 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 88 A C 1.449 178.641 177.584 -0.653 0.000 1.186 88 A CA 1.701 53.219 52.037 -0.865 0.000 0.616 88 A CB -0.235 18.286 19.000 -0.798 0.000 0.823 88 A HN 0.451 nan 8.150 nan 0.000 0.442 89 H N -1.062 117.895 119.070 -0.188 0.000 2.639 89 H HA 0.194 4.749 4.556 -0.001 0.000 0.267 89 H C 1.357 176.613 175.328 -0.120 0.000 0.958 89 H CA 1.034 56.998 56.048 -0.139 0.000 1.221 89 H CB 0.292 30.004 29.762 -0.083 0.000 1.446 89 H HN 0.454 nan 8.280 nan 0.000 0.512 90 K N 0.339 120.717 120.400 -0.038 0.000 2.313 90 K HA 0.211 4.530 4.320 -0.001 0.000 0.215 90 K C 2.234 178.776 176.600 -0.098 0.000 1.109 90 K CA -0.054 56.198 56.287 -0.059 0.000 0.895 90 K CB -0.095 32.367 32.500 -0.064 0.000 1.234 90 K HN 0.058 nan 8.250 nan 0.000 0.463 91 L N 1.108 122.243 121.223 -0.147 0.000 2.017 91 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 91 L C 0.494 177.327 176.870 -0.063 0.000 1.073 91 L CA 0.801 55.552 54.840 -0.148 0.000 0.745 91 L CB -0.515 41.378 42.059 -0.277 0.000 0.894 91 L HN 0.286 nan 8.230 nan 0.000 0.432 92 R N -0.449 119.997 120.500 -0.091 0.000 3.333 92 R HA -0.135 4.205 4.340 -0.001 0.000 0.256 92 R C -0.672 175.713 176.300 0.141 0.000 1.010 92 R CA -0.192 55.869 56.100 -0.064 0.000 0.680 92 R CB -2.083 28.184 30.300 -0.054 0.000 1.102 92 R HN 0.105 nan 8.270 nan 0.000 0.440 93 V N 1.198 121.216 119.914 0.173 0.000 2.555 93 V HA 0.002 4.122 4.120 -0.001 0.000 0.286 93 V C 1.200 177.447 176.094 0.254 0.000 1.044 93 V CA -0.133 62.127 62.300 -0.066 0.000 1.026 93 V CB 1.238 32.900 31.823 -0.269 0.000 0.981 93 V HN 0.218 nan 8.190 nan 0.000 0.480 94 D N 6.491 127.009 120.400 0.196 0.000 2.455 94 D HA 0.038 4.678 4.640 -0.001 0.000 0.241 94 D C -1.595 174.820 176.300 0.192 0.000 1.138 94 D CA -1.177 52.969 54.000 0.244 0.000 0.877 94 D CB 1.899 42.839 40.800 0.233 0.000 1.187 94 D HN 0.263 nan 8.370 nan 0.000 0.451 95 P HA -0.142 nan 4.420 nan 0.000 0.218 95 P C 1.527 178.914 177.300 0.145 0.000 1.146 95 P CA 0.440 63.579 63.100 0.066 0.000 0.813 95 P CB 0.294 31.883 31.700 -0.184 0.000 0.778 96 V N -0.330 119.632 119.914 0.079 0.000 2.469 96 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 96 V C 1.719 177.822 176.094 0.015 0.000 1.064 96 V CA 2.052 64.375 62.300 0.038 0.000 1.066 96 V CB -1.465 30.374 31.823 0.026 0.000 0.667 96 V HN 0.193 nan 8.190 nan 0.000 0.461 97 N N -0.214 118.488 118.700 0.004 0.000 2.309 97 N HA -0.104 4.635 4.740 -0.001 0.000 0.182 97 N C 1.527 176.916 175.510 -0.202 0.000 1.018 97 N CA 1.093 54.070 53.050 -0.122 0.000 0.876 97 N CB -0.303 38.064 38.487 -0.200 0.000 0.972 97 N HN 0.453 nan 8.380 nan 0.000 0.434 98 F N 1.389 121.272 119.950 -0.111 0.000 2.171 98 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 98 F C 2.219 177.958 175.800 -0.102 0.000 1.090 98 F CA 0.996 58.927 58.000 -0.115 0.000 1.293 98 F CB -0.278 38.628 39.000 -0.156 0.000 1.013 98 F HN 0.080 nan 8.300 nan 0.000 0.486 99 K N 0.878 121.308 120.400 0.049 0.000 2.097 99 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 99 K C 1.604 178.160 176.600 -0.074 0.000 1.050 99 K CA 1.648 57.927 56.287 -0.014 0.000 0.938 99 K CB -0.940 31.536 32.500 -0.040 0.000 0.718 99 K HN 0.295 nan 8.250 nan 0.000 0.442 100 L N 0.417 121.531 121.223 -0.182 0.000 2.072 100 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 100 L C 2.595 179.410 176.870 -0.091 0.000 1.079 100 L CA 0.861 55.499 54.840 -0.337 0.000 0.752 100 L CB -0.549 41.190 42.059 -0.533 0.000 0.906 100 L HN 0.230 nan 8.230 nan 0.000 0.436 101 L N -0.556 120.623 121.223 -0.073 0.000 2.056 101 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 101 L C 2.679 179.560 176.870 0.017 0.000 1.078 101 L CA 1.270 56.089 54.840 -0.036 0.000 0.749 101 L CB -0.079 41.926 42.059 -0.091 0.000 0.901 101 L HN 0.266 nan 8.230 nan 0.000 0.433 102 S N -1.044 114.677 115.700 0.035 0.000 2.370 102 S HA -0.287 4.183 4.470 -0.001 0.000 0.226 102 S C 1.774 176.441 174.600 0.111 0.000 1.033 102 S CA 1.621 59.863 58.200 0.071 0.000 1.011 102 S CB -0.477 62.764 63.200 0.067 0.000 0.852 102 S HN 0.628 nan 8.310 nan 0.000 0.457 103 H N 0.703 119.797 119.070 0.040 0.000 2.319 103 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 103 H C 2.117 177.499 175.328 0.090 0.000 1.092 103 H CA 1.881 57.975 56.048 0.077 0.000 1.302 103 H CB -0.785 29.024 29.762 0.078 0.000 1.373 103 H HN 0.392 nan 8.280 nan 0.000 0.497 104 C N -0.030 119.257 119.300 -0.020 0.000 2.435 104 C HA -0.028 4.431 4.460 -0.001 0.000 0.279 104 C C 2.781 177.719 174.990 -0.088 0.000 1.321 104 C CA 0.367 59.331 59.018 -0.090 0.000 1.752 104 C CB -1.073 26.682 27.740 0.026 0.000 1.959 104 C HN 0.520 nan 8.230 nan 0.000 0.500 105 L N 0.216 121.429 121.223 -0.016 0.000 2.056 105 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 105 L C 2.307 179.183 176.870 0.011 0.000 1.078 105 L CA 1.572 56.435 54.840 0.038 0.000 0.749 105 L CB -1.317 40.807 42.059 0.109 0.000 0.901 105 L HN 0.187 nan 8.230 nan 0.000 0.433 106 L N -1.275 119.949 121.223 0.001 0.000 2.046 106 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 106 L C 2.486 179.206 176.870 -0.249 0.000 1.077 106 L CA 1.358 56.187 54.840 -0.018 0.000 0.747 106 L CB -0.638 41.474 42.059 0.089 0.000 0.896 106 L HN 0.034 nan 8.230 nan 0.000 0.432 107 V N -1.239 118.494 119.914 -0.302 0.000 2.407 107 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 107 V C 2.403 178.302 176.094 -0.326 0.000 1.055 107 V CA 2.092 64.183 62.300 -0.350 0.000 1.049 107 V CB -0.941 30.673 31.823 -0.349 0.000 0.662 107 V HN 0.491 nan 8.190 nan 0.000 0.455 108 T N 0.310 114.722 114.554 -0.237 0.000 2.708 108 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 108 T C 1.886 176.426 174.700 -0.266 0.000 1.037 108 T CA 1.315 63.299 62.100 -0.195 0.000 1.146 108 T CB -0.295 68.501 68.868 -0.121 0.000 0.865 108 T HN 0.153 nan 8.240 nan 0.000 0.435 109 L N 1.330 122.391 121.223 -0.269 0.000 2.017 109 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 109 L C 2.835 179.413 176.870 -0.486 0.000 1.073 109 L CA 1.664 56.342 54.840 -0.269 0.000 0.745 109 L CB -1.485 40.538 42.059 -0.059 0.000 0.894 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N -0.623 121.651 122.820 -0.909 0.000 1.892 110 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 110 A C 2.446 179.692 177.584 -0.564 0.000 1.188 110 A CA 2.191 53.518 52.037 -1.182 0.000 0.631 110 A CB -1.033 17.226 19.000 -1.235 0.000 0.822 110 A HN 0.422 nan 8.150 nan 0.000 0.447 111 A N -2.121 120.416 122.820 -0.471 0.000 2.019 111 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 111 A C 1.936 179.190 177.584 -0.551 0.000 1.164 111 A CA 1.562 53.325 52.037 -0.457 0.000 0.644 111 A CB -0.646 18.071 19.000 -0.472 0.000 0.805 111 A HN 0.716 nan 8.150 nan 0.000 0.449 112 H N -1.833 117.009 119.070 -0.380 0.000 2.750 112 H HA 0.317 4.872 4.556 -0.001 0.000 0.263 112 H C -0.123 175.087 175.328 -0.197 0.000 0.964 112 H CA 0.197 56.041 56.048 -0.341 0.000 1.205 112 H CB 0.435 29.797 29.762 -0.668 0.000 1.454 112 H HN 0.297 nan 8.280 nan 0.000 0.503 113 L N 3.444 124.622 121.223 -0.076 0.000 2.709 113 L HA 0.194 4.534 4.340 -0.001 0.000 0.236 113 L C -1.567 175.319 176.870 0.026 0.000 1.266 113 L CA -1.358 53.488 54.840 0.009 0.000 0.987 113 L CB 1.233 43.335 42.059 0.070 0.000 1.306 113 L HN -0.047 nan 8.230 nan 0.000 0.467 114 P HA -0.220 nan 4.420 nan 0.000 0.215 114 P C 1.443 178.777 177.300 0.056 0.000 1.157 114 P CA 1.537 64.645 63.100 0.013 0.000 0.868 114 P CB 0.518 32.208 31.700 -0.017 0.000 0.788 115 A N 0.218 123.067 122.820 0.048 0.000 1.898 115 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 115 A C 2.034 179.660 177.584 0.070 0.000 1.181 115 A CA 1.702 53.769 52.037 0.050 0.000 0.620 115 A CB -1.046 17.976 19.000 0.036 0.000 0.819 115 A HN 0.145 nan 8.150 nan 0.000 0.442 116 E N -1.389 118.867 120.200 0.093 0.000 2.385 116 E HA 0.107 4.457 4.350 -0.001 0.000 0.194 116 E C 0.310 176.995 176.600 0.143 0.000 1.013 116 E CA -0.039 56.423 56.400 0.103 0.000 0.866 116 E CB -0.174 29.588 29.700 0.104 0.000 0.832 116 E HN 0.518 nan 8.360 nan 0.000 0.500 117 F N 2.780 122.738 119.950 0.015 0.000 2.668 117 F HA 0.077 4.603 4.527 -0.001 0.000 0.365 117 F C 0.496 176.324 175.800 0.047 0.000 1.165 117 F CA -0.355 57.657 58.000 0.020 0.000 1.344 117 F CB -0.713 38.274 39.000 -0.022 0.000 1.658 117 F HN -0.172 nan 8.300 nan 0.000 0.620 118 T N -0.199 114.302 114.554 -0.089 0.000 2.754 118 T HA 0.254 4.603 4.350 -0.001 0.000 0.286 118 T C -1.524 173.071 174.700 -0.174 0.000 0.997 118 T CA -1.534 60.518 62.100 -0.080 0.000 0.982 118 T CB 1.115 69.960 68.868 -0.038 0.000 1.027 118 T HN 0.039 nan 8.240 nan 0.000 0.529 119 P HA -0.022 nan 4.420 nan 0.000 0.215 119 P C 1.685 178.906 177.300 -0.132 0.000 1.153 119 P CA 1.610 64.644 63.100 -0.109 0.000 0.853 119 P CB -0.381 31.278 31.700 -0.068 0.000 0.788 120 A N -0.758 122.005 122.820 -0.094 0.000 1.930 120 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 120 A C 2.330 179.868 177.584 -0.077 0.000 1.175 120 A CA 1.703 53.695 52.037 -0.074 0.000 0.627 120 A CB -1.640 17.331 19.000 -0.048 0.000 0.815 120 A HN 0.034 nan 8.150 nan 0.000 0.443 121 V N -0.572 119.282 119.914 -0.101 0.000 2.358 121 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 121 V C 2.387 178.409 176.094 -0.120 0.000 1.047 121 V CA 2.167 64.414 62.300 -0.088 0.000 1.035 121 V CB -1.061 30.723 31.823 -0.066 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.384 119.152 119.070 -0.503 0.000 2.289 122 H HA -0.238 4.318 4.556 -0.001 0.000 0.296 122 H C 2.262 177.494 175.328 -0.159 0.000 1.091 122 H CA 1.652 57.361 56.048 -0.565 0.000 1.274 122 H CB 0.057 29.336 29.762 -0.806 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.134 122.919 122.820 -0.058 0.000 1.883 123 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 123 A C 2.624 180.231 177.584 0.038 0.000 1.186 123 A CA 1.935 53.946 52.037 -0.044 0.000 0.624 123 A CB -0.894 18.059 19.000 -0.079 0.000 0.822 123 A HN 0.514 nan 8.150 nan 0.000 0.444 124 S N -0.287 115.432 115.700 0.033 0.000 2.368 124 S HA -0.079 4.390 4.470 -0.001 0.000 0.225 124 S C 1.825 176.507 174.600 0.137 0.000 1.030 124 S CA 1.434 59.671 58.200 0.062 0.000 0.999 124 S CB -0.436 62.780 63.200 0.027 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 1.007 122.329 121.223 0.165 0.000 2.093 125 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 125 L C 2.355 179.403 176.870 0.298 0.000 1.085 125 L CA 1.296 56.303 54.840 0.278 0.000 0.755 125 L CB -0.543 41.702 42.059 0.310 0.000 0.904 125 L HN 0.245 nan 8.230 nan 0.000 0.435 126 D N 0.291 120.840 120.400 0.248 0.000 2.104 126 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 126 D C 2.163 178.549 176.300 0.143 0.000 0.994 126 D CA 1.442 55.566 54.000 0.208 0.000 0.830 126 D CB 0.160 41.084 40.800 0.207 0.000 0.959 126 D HN 0.121 nan 8.370 nan 0.000 0.452 127 K N -0.842 119.636 120.400 0.130 0.000 2.057 127 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 127 K C 2.097 178.771 176.600 0.123 0.000 1.049 127 K CA 0.935 57.278 56.287 0.095 0.000 0.931 127 K CB -0.358 32.190 32.500 0.080 0.000 0.714 127 K HN 0.203 nan 8.250 nan 0.000 0.440 128 F N 2.056 122.017 119.950 0.018 0.000 2.102 128 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 128 F C 1.692 177.485 175.800 -0.013 0.000 1.105 128 F CA 1.351 59.348 58.000 -0.005 0.000 1.239 128 F CB -0.319 38.678 39.000 -0.004 0.000 0.991 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.111 121.269 121.223 -0.109 0.000 2.083 129 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 129 L C 2.830 179.591 176.870 -0.183 0.000 1.083 129 L CA 1.146 55.851 54.840 -0.226 0.000 0.752 129 L CB -1.269 40.789 42.059 -0.002 0.000 0.899 129 L HN 0.288 nan 8.230 nan 0.000 0.433 130 A N -0.569 122.197 122.820 -0.090 0.000 1.933 130 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 130 A C 2.510 180.009 177.584 -0.142 0.000 1.175 130 A CA 2.033 54.019 52.037 -0.086 0.000 0.628 130 A CB -0.521 18.457 19.000 -0.036 0.000 0.814 130 A HN 0.385 nan 8.150 nan 0.000 0.444 131 S N -0.405 115.201 115.700 -0.156 0.000 2.368 131 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 131 S C 1.895 176.350 174.600 -0.241 0.000 1.029 131 S CA 1.328 59.431 58.200 -0.162 0.000 0.988 131 S CB -0.511 62.629 63.200 -0.099 0.000 0.838 131 S HN 0.330 nan 8.310 nan 0.000 0.462 132 V N 1.969 121.657 119.914 -0.376 0.000 2.287 132 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 132 V C 2.475 178.389 176.094 -0.299 0.000 1.053 132 V CA 2.018 64.091 62.300 -0.378 0.000 1.027 132 V CB -0.973 30.531 31.823 -0.531 0.000 0.646 132 V HN 0.439 nan 8.190 nan 0.000 0.447 133 S N -0.497 115.040 115.700 -0.273 0.000 2.370 133 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 133 S C 2.063 176.381 174.600 -0.469 0.000 1.033 133 S CA 2.034 60.029 58.200 -0.342 0.000 1.011 133 S CB -0.497 62.599 63.200 -0.174 0.000 0.852 133 S HN 0.687 nan 8.310 nan 0.000 0.457 134 T N 2.037 116.402 114.554 -0.315 0.000 2.746 134 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 134 T C 1.934 176.473 174.700 -0.268 0.000 1.039 134 T CA 1.247 63.181 62.100 -0.277 0.000 1.142 134 T CB -0.399 68.362 68.868 -0.179 0.000 0.866 134 T HN 0.185 nan 8.240 nan 0.000 0.444 135 V N 1.510 121.284 119.914 -0.235 0.000 2.307 135 V HA -0.089 4.031 4.120 -0.001 0.000 0.245 135 V C 2.469 178.431 176.094 -0.220 0.000 1.045 135 V CA 1.392 63.581 62.300 -0.184 0.000 1.024 135 V CB -0.635 31.101 31.823 -0.145 0.000 0.651 135 V HN 0.456 nan 8.190 nan 0.000 0.449 136 L N 0.679 121.708 121.223 -0.323 0.000 2.191 136 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 136 L C 2.307 178.954 176.870 -0.371 0.000 1.103 136 L CA 1.979 56.601 54.840 -0.363 0.000 0.769 136 L CB -0.774 41.000 42.059 -0.476 0.000 0.908 136 L HN 0.611 nan 8.230 nan 0.000 0.438 137 T N -5.506 108.722 114.554 -0.543 0.000 3.054 137 T HA 0.030 4.380 4.350 -0.001 0.000 0.255 137 T C 1.730 176.269 174.700 -0.269 0.000 1.035 137 T CA 0.387 62.092 62.100 -0.657 0.000 0.941 137 T CB 0.149 68.370 68.868 -1.078 0.000 1.026 137 T HN 0.303 nan 8.240 nan 0.000 0.533 138 S N 1.800 117.404 115.700 -0.159 0.000 2.474 138 S HA 0.026 4.495 4.470 -0.001 0.000 0.235 138 S C 1.525 176.132 174.600 0.011 0.000 0.997 138 S CA 0.300 58.453 58.200 -0.078 0.000 0.949 138 S CB -0.451 62.702 63.200 -0.080 0.000 0.766 138 S HN 0.580 nan 8.310 nan 0.000 0.517 139 K N -0.526 119.914 120.400 0.068 0.000 2.399 139 K HA 0.263 4.583 4.320 -0.001 0.000 0.204 139 K C 0.340 177.000 176.600 0.101 0.000 1.023 139 K CA -0.268 56.056 56.287 0.061 0.000 1.127 139 K CB 0.024 32.515 32.500 -0.015 0.000 0.856 139 K HN 0.242 nan 8.250 nan 0.000 0.514 140 Y N 2.003 122.257 120.300 -0.077 0.000 2.207 140 Y HA -0.197 4.353 4.550 -0.001 0.000 0.287 140 Y C 1.134 177.046 175.900 0.020 0.000 1.156 140 Y CA 1.032 59.109 58.100 -0.039 0.000 1.182 140 Y CB 0.038 38.473 38.460 -0.043 0.000 0.979 140 Y HN 0.142 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.599 120.500 0.166 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.164 56.100 0.106 0.000 0.921 141 R CB 0.000 30.356 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535