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 1sdk_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 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 0.672 121.915 121.223 0.034 0.000 3.472 2 L HA -0.102 4.239 4.340 0.000 0.000 0.596 2 L C 0.661 177.545 176.870 0.025 0.000 1.310 2 L CA 1.676 56.542 54.840 0.043 0.000 0.966 2 L CB -1.874 40.230 42.059 0.075 0.000 1.626 2 L HN 1.218 nan 8.230 nan 0.000 0.865 3 S N 0.707 116.418 115.700 0.019 0.000 2.592 3 S HA 0.643 5.113 4.470 0.000 0.000 0.271 3 S C -0.706 173.899 174.600 0.007 0.000 1.326 3 S CA -0.562 57.645 58.200 0.010 0.000 1.024 3 S CB 1.276 64.482 63.200 0.010 0.000 0.921 3 S HN 0.273 nan 8.310 nan 0.000 0.527 4 P HA -0.128 nan 4.420 nan 0.000 0.216 4 P C 1.315 178.614 177.300 -0.003 0.000 1.157 4 P CA 2.187 65.286 63.100 -0.002 0.000 0.880 4 P CB -0.266 31.432 31.700 -0.002 0.000 0.791 5 A N -0.431 122.388 122.820 -0.001 0.000 1.968 5 A HA -0.166 4.154 4.320 0.000 0.000 0.217 5 A C 2.012 179.595 177.584 -0.001 0.000 1.169 5 A CA 1.715 53.751 52.037 -0.002 0.000 0.638 5 A CB -1.180 17.819 19.000 -0.002 0.000 0.812 5 A HN 0.084 nan 8.150 nan 0.000 0.446 6 D N 0.361 120.763 120.400 0.004 0.000 2.097 6 D HA -0.139 4.501 4.640 0.000 0.000 0.195 6 D C 1.900 178.194 176.300 -0.010 0.000 0.989 6 D CA 1.493 55.498 54.000 0.009 0.000 0.827 6 D CB -0.273 40.543 40.800 0.027 0.000 0.966 6 D HN 0.537 nan 8.370 nan 0.000 0.456 7 K N 0.374 120.763 120.400 -0.018 0.000 2.026 7 K HA -0.103 4.217 4.320 0.000 0.000 0.208 7 K C 2.292 178.862 176.600 -0.051 0.000 1.048 7 K CA 1.683 57.941 56.287 -0.048 0.000 0.929 7 K CB -0.522 31.957 32.500 -0.035 0.000 0.713 7 K HN 0.232 nan 8.250 nan 0.000 0.439 8 T N -0.408 114.130 114.554 -0.027 0.000 2.746 8 T HA -0.156 4.194 4.350 0.000 0.000 0.267 8 T C 1.741 176.434 174.700 -0.011 0.000 1.039 8 T CA 1.613 63.702 62.100 -0.018 0.000 1.142 8 T CB -0.513 68.349 68.868 -0.010 0.000 0.866 8 T HN 0.272 nan 8.240 nan 0.000 0.444 9 N N 0.568 119.263 118.700 -0.008 0.000 2.142 9 N HA -0.040 4.700 4.740 0.000 0.000 0.186 9 N C 1.878 177.396 175.510 0.012 0.000 1.023 9 N CA 1.007 54.061 53.050 0.007 0.000 0.852 9 N CB -0.190 38.302 38.487 0.008 0.000 0.998 9 N HN 0.165 nan 8.380 nan 0.000 0.424 10 V N 1.587 121.482 119.914 -0.032 0.000 2.270 10 V HA -0.208 3.912 4.120 0.000 0.000 0.245 10 V C 2.017 178.081 176.094 -0.049 0.000 1.043 10 V CA 1.599 63.842 62.300 -0.095 0.000 1.014 10 V CB -0.346 31.286 31.823 -0.318 0.000 0.645 10 V HN 0.260 nan 8.190 nan 0.000 0.447 11 K N 0.170 120.533 120.400 -0.062 0.000 2.063 11 K HA -0.161 4.159 4.320 0.000 0.000 0.208 11 K C 2.292 178.926 176.600 0.056 0.000 1.048 11 K CA 1.497 57.782 56.287 -0.004 0.000 0.928 11 K CB -0.441 32.044 32.500 -0.025 0.000 0.713 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 A N 1.554 124.397 122.820 0.039 0.000 1.877 12 A HA -0.150 4.170 4.320 0.000 0.000 0.216 12 A C 2.380 180.008 177.584 0.074 0.000 1.186 12 A CA 2.029 54.095 52.037 0.049 0.000 0.620 12 A CB -0.713 18.307 19.000 0.033 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 A N -2.064 120.819 122.820 0.106 0.000 1.929 13 A HA -0.107 4.213 4.320 0.000 0.000 0.216 13 A C 2.111 179.782 177.584 0.146 0.000 1.176 13 A CA 1.092 53.209 52.037 0.134 0.000 0.628 13 A CB -0.771 18.340 19.000 0.184 0.000 0.816 13 A HN 0.818 nan 8.150 nan 0.000 0.444 14 W N 0.901 122.209 121.300 0.014 0.000 2.402 14 W HA -0.113 4.547 4.660 0.000 0.000 0.286 14 W C 2.038 178.572 176.519 0.024 0.000 1.221 14 W CA 1.229 58.587 57.345 0.022 0.000 1.257 14 W CB -0.279 29.159 29.460 -0.035 0.000 1.120 14 W HN 0.412 nan 8.180 nan 0.000 0.551 15 G N 1.479 110.333 108.800 0.089 0.000 2.491 15 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 15 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 15 G C 1.452 176.325 174.900 -0.046 0.000 1.180 15 G CA 1.190 46.300 45.100 0.018 0.000 0.774 15 G HN 0.152 nan 8.290 nan 0.000 0.562 16 K N 0.764 121.149 120.400 -0.025 0.000 2.515 16 K HA 0.083 4.403 4.320 0.000 0.000 0.196 16 K C 2.251 178.817 176.600 -0.056 0.000 1.038 16 K CA 0.363 56.639 56.287 -0.018 0.000 0.967 16 K CB -0.389 32.123 32.500 0.022 0.000 0.780 16 K HN 0.351 nan 8.250 nan 0.000 0.483 17 V N 1.128 120.923 119.914 -0.198 0.000 2.379 17 V HA -0.113 4.007 4.120 0.000 0.000 0.245 17 V C 1.969 177.882 176.094 -0.302 0.000 1.044 17 V CA 1.549 63.664 62.300 -0.307 0.000 1.036 17 V CB -1.248 30.082 31.823 -0.821 0.000 0.664 17 V HN 0.543 nan 8.190 nan 0.000 0.453 18 G N 0.826 109.449 108.800 -0.296 0.000 2.702 18 G HA2 -0.411 3.549 3.960 0.000 0.000 0.342 18 G HA3 -0.411 3.549 3.960 0.000 0.000 0.342 18 G C 1.120 175.857 174.900 -0.272 0.000 1.258 18 G CA 1.146 46.121 45.100 -0.209 0.000 0.990 18 G HN 1.197 nan 8.290 nan 0.000 0.548 19 A N -0.747 121.880 122.820 -0.321 0.000 2.252 19 A HA 0.327 4.647 4.320 0.000 0.000 0.207 19 A C 1.625 178.793 177.584 -0.693 0.000 1.194 19 A CA 1.536 53.316 52.037 -0.428 0.000 0.809 19 A CB -0.365 18.399 19.000 -0.394 0.000 0.814 19 A HN 0.666 nan 8.150 nan 0.000 0.482 20 H N -1.205 117.588 119.070 -0.462 0.000 2.575 20 H HA 0.269 4.825 4.556 -0.000 0.000 0.267 20 H C 2.334 177.164 175.328 -0.830 0.000 0.966 20 H CA 0.540 56.138 56.048 -0.750 0.000 1.165 20 H CB -0.083 28.989 29.762 -1.149 0.000 1.433 20 H HN 0.523 nan 8.280 nan 0.000 0.544 21 A N 1.062 123.583 122.820 -0.498 0.000 1.906 21 A HA -0.297 4.023 4.320 0.000 0.000 0.222 21 A C 2.738 180.254 177.584 -0.113 0.000 1.282 21 A CA 2.432 54.293 52.037 -0.293 0.000 0.675 21 A CB -1.342 17.545 19.000 -0.189 0.000 0.838 21 A HN 0.488 nan 8.150 nan 0.000 0.469 22 G N -0.526 108.217 108.800 -0.096 0.000 2.402 22 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 22 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 22 G C 1.440 176.332 174.900 -0.014 0.000 1.162 22 G CA 1.227 46.314 45.100 -0.023 0.000 0.777 22 G HN 0.873 nan 8.290 nan 0.000 0.539 23 E N -0.885 119.275 120.200 -0.068 0.000 2.208 23 E HA -0.137 4.213 4.350 0.000 0.000 0.193 23 E C 1.924 178.589 176.600 0.108 0.000 0.988 23 E CA 0.590 56.994 56.400 0.006 0.000 0.828 23 E CB -0.371 29.331 29.700 0.004 0.000 0.763 23 E HN 0.413 nan 8.360 nan 0.000 0.478 24 Y N 1.312 121.546 120.300 -0.110 0.000 2.263 24 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 24 Y C 2.667 178.539 175.900 -0.046 0.000 1.130 24 Y CA 0.920 58.924 58.100 -0.159 0.000 1.179 24 Y CB -1.032 37.305 38.460 -0.206 0.000 0.998 24 Y HN 0.229 nan 8.280 nan 0.000 0.532 25 G N -0.389 108.512 108.800 0.169 0.000 2.421 25 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 25 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 25 G C 1.957 176.914 174.900 0.095 0.000 1.171 25 G CA 1.192 46.373 45.100 0.136 0.000 0.775 25 G HN 0.433 nan 8.290 nan 0.000 0.543 26 A N 0.505 123.381 122.820 0.093 0.000 1.930 26 A HA 0.021 4.342 4.320 0.000 0.000 0.217 26 A C 2.138 179.769 177.584 0.078 0.000 1.175 26 A CA 1.954 54.046 52.037 0.093 0.000 0.627 26 A CB -0.406 18.650 19.000 0.093 0.000 0.815 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.038 120.213 120.200 0.084 0.000 2.110 27 E HA -0.114 4.236 4.350 0.000 0.000 0.193 27 E C 2.118 178.732 176.600 0.024 0.000 0.988 27 E CA 0.953 57.400 56.400 0.078 0.000 0.804 27 E CB -0.249 29.506 29.700 0.092 0.000 0.745 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 1.038 123.864 122.820 0.011 0.000 1.908 28 A HA -0.179 4.141 4.320 0.000 0.000 0.218 28 A C 2.182 179.703 177.584 -0.105 0.000 1.181 28 A CA 1.237 53.257 52.037 -0.029 0.000 0.627 28 A CB -0.674 18.331 19.000 0.008 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.445 29 L N -1.031 120.109 121.223 -0.139 0.000 2.017 29 L HA -0.201 4.139 4.340 0.000 0.000 0.208 29 L C 2.706 179.261 176.870 -0.525 0.000 1.073 29 L CA 1.870 56.456 54.840 -0.424 0.000 0.745 29 L CB -0.482 41.391 42.059 -0.311 0.000 0.894 29 L HN 0.589 nan 8.230 nan 0.000 0.432 30 E N 0.289 120.427 120.200 -0.103 0.000 2.077 30 E HA -0.228 4.122 4.350 0.000 0.000 0.193 30 E C 2.371 178.982 176.600 0.017 0.000 0.989 30 E CA 0.997 57.454 56.400 0.095 0.000 0.800 30 E CB 0.115 29.908 29.700 0.156 0.000 0.746 30 E HN 0.339 nan 8.360 nan 0.000 0.452 31 R N 0.079 120.558 120.500 -0.034 0.000 2.083 31 R HA -0.168 4.172 4.340 0.000 0.000 0.237 31 R C 2.579 178.850 176.300 -0.047 0.000 1.137 31 R CA 1.900 57.974 56.100 -0.043 0.000 0.951 31 R CB -0.390 29.881 30.300 -0.049 0.000 0.851 31 R HN 0.338 nan 8.270 nan 0.000 0.434 32 M N 0.083 119.632 119.600 -0.085 0.000 2.108 32 M HA -0.190 4.290 4.480 0.000 0.000 0.261 32 M C 1.500 177.823 176.300 0.039 0.000 1.066 32 M CA 1.819 57.128 55.300 0.015 0.000 1.107 32 M CB -0.065 32.427 32.600 -0.179 0.000 1.356 32 M HN 0.021 nan 8.290 nan 0.000 0.406 33 F N 0.524 120.510 119.950 0.059 0.000 2.134 33 F HA -0.169 4.357 4.527 -0.000 0.000 0.299 33 F C 2.129 177.933 175.800 0.007 0.000 1.097 33 F CA 1.209 59.230 58.000 0.036 0.000 1.264 33 F CB -1.041 37.953 39.000 -0.010 0.000 1.001 33 F HN 0.139 nan 8.300 nan 0.000 0.479 34 L N -1.147 120.156 121.223 0.134 0.000 2.109 34 L HA -0.145 4.195 4.340 0.000 0.000 0.207 34 L C 2.300 179.110 176.870 -0.100 0.000 1.086 34 L CA 1.284 56.136 54.840 0.020 0.000 0.760 34 L CB -0.719 41.331 42.059 -0.014 0.000 0.910 34 L HN 0.090 nan 8.230 nan 0.000 0.437 35 S N -0.759 114.792 115.700 -0.249 0.000 2.425 35 S HA 0.054 4.524 4.470 0.000 0.000 0.225 35 S C 0.373 174.516 174.600 -0.761 0.000 1.024 35 S CA 0.604 58.430 58.200 -0.622 0.000 0.951 35 S CB 0.065 62.591 63.200 -1.124 0.000 0.796 35 S HN 0.181 nan 8.310 nan 0.000 0.498 36 F N 0.940 120.936 119.950 0.077 0.000 2.531 36 F HA 0.417 4.944 4.527 0.001 0.000 0.333 36 F C -2.416 173.457 175.800 0.121 0.000 1.292 36 F CA -2.596 55.454 58.000 0.083 0.000 1.184 36 F CB 0.881 39.924 39.000 0.072 0.000 1.426 36 F HN -0.049 nan 8.300 nan 0.000 0.559 37 P HA -0.171 nan 4.420 nan 0.000 0.222 37 P C 1.664 179.076 177.300 0.187 0.000 1.142 37 P CA 1.606 64.808 63.100 0.169 0.000 0.788 37 P CB -0.079 31.677 31.700 0.094 0.000 0.767 38 T N -4.158 110.518 114.554 0.203 0.000 2.962 38 T HA -0.155 4.195 4.350 0.000 0.000 0.270 38 T C 1.719 176.561 174.700 0.237 0.000 1.088 38 T CA 1.770 63.974 62.100 0.173 0.000 1.127 38 T CB -1.703 67.261 68.868 0.160 0.000 0.883 38 T HN 0.240 nan 8.240 nan 0.000 0.493 39 T N 0.390 115.145 114.554 0.335 0.000 2.962 39 T HA 0.025 4.375 4.350 0.000 0.000 0.270 39 T C 1.765 176.805 174.700 0.566 0.000 1.088 39 T CA 0.553 62.939 62.100 0.477 0.000 1.127 39 T CB -0.465 68.655 68.868 0.420 0.000 0.883 39 T HN 0.450 nan 8.240 nan 0.000 0.493 40 K N 0.569 121.195 120.400 0.376 0.000 2.283 40 K HA -0.034 4.286 4.320 0.000 0.000 0.202 40 K C 2.418 179.109 176.600 0.152 0.000 1.048 40 K CA 1.189 57.583 56.287 0.180 0.000 0.948 40 K CB -0.488 32.021 32.500 0.015 0.000 0.742 40 K HN 0.328 nan 8.250 nan 0.000 0.458 41 T N 0.221 114.835 114.554 0.100 0.000 2.897 41 T HA -0.145 4.205 4.350 0.000 0.000 0.271 41 T C 1.143 175.739 174.700 -0.173 0.000 1.084 41 T CA 1.133 63.185 62.100 -0.080 0.000 1.123 41 T CB -0.177 68.574 68.868 -0.195 0.000 0.865 41 T HN 0.228 nan 8.240 nan 0.000 0.496 42 Y N -0.635 119.687 120.300 0.036 0.000 2.583 42 Y HA 0.265 4.815 4.550 -0.000 0.000 0.293 42 Y C 0.515 176.165 175.900 -0.417 0.000 1.157 42 Y CA 0.093 58.067 58.100 -0.209 0.000 1.315 42 Y CB 0.103 38.370 38.460 -0.322 0.000 1.021 42 Y HN 0.235 nan 8.280 nan 0.000 0.536 43 F N 0.252 120.185 119.950 -0.028 0.000 2.831 43 F HA 0.315 4.843 4.527 0.001 0.000 0.355 43 F C -1.512 174.243 175.800 -0.075 0.000 1.341 43 F CA -2.422 55.431 58.000 -0.244 0.000 1.201 43 F CB 0.272 38.843 39.000 -0.716 0.000 1.058 43 F HN -0.110 nan 8.300 nan 0.000 0.514 44 P HA -0.250 nan 4.420 nan 0.000 0.216 44 P C 1.094 178.554 177.300 0.267 0.000 1.150 44 P CA 1.859 65.066 63.100 0.179 0.000 0.843 44 P CB -0.146 31.633 31.700 0.132 0.000 0.787 45 H N -2.841 116.331 119.070 0.171 0.000 2.543 45 H HA 0.243 4.799 4.556 0.000 0.000 0.269 45 H C 0.107 175.631 175.328 0.326 0.000 1.005 45 H CA -0.610 55.565 56.048 0.212 0.000 1.146 45 H CB -1.142 28.743 29.762 0.205 0.000 1.353 45 H HN 0.073 nan 8.280 nan 0.000 0.595 46 F N 1.412 121.257 119.950 -0.175 0.000 2.523 46 F HA 0.266 4.792 4.527 -0.000 0.000 0.329 46 F C 0.097 175.819 175.800 -0.131 0.000 1.061 46 F CA -1.848 56.038 58.000 -0.189 0.000 0.967 46 F CB 1.672 40.522 39.000 -0.251 0.000 1.218 46 F HN -0.024 nan 8.300 nan 0.000 0.480 47 D N 2.134 122.547 120.400 0.023 0.000 2.347 47 D HA 0.268 4.908 4.640 0.000 0.000 0.235 47 D C -0.085 176.214 176.300 -0.002 0.000 1.149 47 D CA 0.083 54.078 54.000 -0.007 0.000 0.850 47 D CB 0.461 41.239 40.800 -0.036 0.000 1.061 47 D HN 0.474 nan 8.370 nan 0.000 0.487 48 L N 2.964 124.153 121.223 -0.056 0.000 2.728 48 L HA 0.159 4.499 4.340 0.000 0.000 0.235 48 L C 0.749 177.608 176.870 -0.018 0.000 1.197 48 L CA -0.392 54.371 54.840 -0.129 0.000 0.992 48 L CB -0.492 41.335 42.059 -0.387 0.000 1.263 48 L HN 0.365 nan 8.230 nan 0.000 0.484 49 S N -2.009 113.702 115.700 0.018 0.000 2.592 49 S HA 0.112 4.582 4.470 0.000 0.000 0.271 49 S C 0.189 174.861 174.600 0.120 0.000 1.326 49 S CA -0.593 57.645 58.200 0.064 0.000 1.024 49 S CB 0.844 64.072 63.200 0.046 0.000 0.921 49 S HN 0.324 nan 8.310 nan 0.000 0.527 50 H N 0.689 119.780 119.070 0.034 0.000 2.983 50 H HA 0.228 4.783 4.556 -0.001 0.000 0.361 50 H C 1.750 177.099 175.328 0.034 0.000 1.145 50 H CA 1.357 57.430 56.048 0.042 0.000 1.404 50 H CB -0.110 29.670 29.762 0.030 0.000 1.356 50 H HN 1.124 nan 8.280 nan 0.000 0.612 51 G N 1.914 110.374 108.800 -0.567 0.000 2.435 51 G HA2 -0.413 3.547 3.960 0.000 0.000 0.245 51 G HA3 -0.413 3.547 3.960 0.000 0.000 0.245 51 G C 0.524 175.339 174.900 -0.141 0.000 1.073 51 G CA 0.938 45.798 45.100 -0.400 0.000 0.638 51 G HN 1.190 nan 8.290 nan 0.000 0.521 52 S N 1.063 116.728 115.700 -0.058 0.000 3.805 52 S HA 0.211 4.681 4.470 0.000 0.000 0.456 52 S C 1.736 176.321 174.600 -0.025 0.000 1.125 52 S CA 1.115 59.302 58.200 -0.022 0.000 0.905 52 S CB 0.496 63.703 63.200 0.011 0.000 0.653 52 S HN 2.015 nan 8.310 nan 0.000 0.483 53 A N 4.696 127.487 122.820 -0.048 0.000 1.930 53 A HA -0.025 4.295 4.320 0.000 0.000 0.215 53 A C 2.231 179.785 177.584 -0.050 0.000 1.176 53 A CA 1.314 53.324 52.037 -0.045 0.000 0.632 53 A CB -0.607 18.361 19.000 -0.053 0.000 0.819 53 A HN 0.952 nan 8.150 nan 0.000 0.445 54 Q N -0.410 119.314 119.800 -0.127 0.000 2.135 54 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 54 Q C 1.996 177.998 176.000 0.004 0.000 0.981 54 Q CA 1.658 57.300 55.803 -0.269 0.000 0.856 54 Q CB -0.274 28.016 28.738 -0.746 0.000 0.902 54 Q HN 0.494 nan 8.270 nan 0.000 0.425 55 V N 0.743 120.729 119.914 0.120 0.000 2.591 55 V HA -0.200 3.920 4.120 0.000 0.000 0.249 55 V C 2.135 178.353 176.094 0.207 0.000 1.053 55 V CA 1.491 63.960 62.300 0.282 0.000 1.068 55 V CB -0.322 31.657 31.823 0.261 0.000 0.689 55 V HN 0.267 nan 8.190 nan 0.000 0.462 56 K N 0.475 120.940 120.400 0.109 0.000 2.057 56 K HA -0.103 4.217 4.320 0.000 0.000 0.206 56 K C 2.145 178.797 176.600 0.087 0.000 1.050 56 K CA 1.491 57.824 56.287 0.076 0.000 0.935 56 K CB -0.504 32.013 32.500 0.027 0.000 0.715 56 K HN 0.469 nan 8.250 nan 0.000 0.439 57 G N -0.561 108.294 108.800 0.091 0.000 2.402 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 57 G C 1.290 176.282 174.900 0.155 0.000 1.162 57 G CA 1.097 46.254 45.100 0.094 0.000 0.777 57 G HN 0.386 nan 8.290 nan 0.000 0.539 58 H N 0.682 119.867 119.070 0.192 0.000 2.389 58 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 58 H C 2.706 178.151 175.328 0.195 0.000 1.081 58 H CA 1.661 57.873 56.048 0.272 0.000 1.345 58 H CB -0.440 29.601 29.762 0.465 0.000 1.393 58 H HN 0.253 nan 8.280 nan 0.000 0.520 59 G N 0.280 109.168 108.800 0.145 0.000 2.418 59 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 59 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 59 G C 1.717 176.644 174.900 0.045 0.000 1.158 59 G CA 1.040 46.193 45.100 0.089 0.000 0.771 59 G HN 0.495 nan 8.290 nan 0.000 0.545 60 K N 0.725 121.148 120.400 0.039 0.000 2.057 60 K HA -0.049 4.271 4.320 0.000 0.000 0.207 60 K C 2.343 178.955 176.600 0.019 0.000 1.049 60 K CA 1.561 57.865 56.287 0.028 0.000 0.931 60 K CB -0.216 32.297 32.500 0.022 0.000 0.714 60 K HN 0.260 nan 8.250 nan 0.000 0.440 61 K N 0.241 120.626 120.400 -0.025 0.000 2.057 61 K HA -0.085 4.235 4.320 0.000 0.000 0.207 61 K C 2.027 178.605 176.600 -0.037 0.000 1.049 61 K CA 1.472 57.730 56.287 -0.047 0.000 0.931 61 K CB -0.132 32.294 32.500 -0.123 0.000 0.714 61 K HN -0.033 nan 8.250 nan 0.000 0.440 62 V N 1.354 121.227 119.914 -0.069 0.000 2.343 62 V HA -0.266 3.854 4.120 0.000 0.000 0.247 62 V C 2.313 178.461 176.094 0.090 0.000 1.051 62 V CA 2.091 64.398 62.300 0.012 0.000 1.036 62 V CB -0.627 31.217 31.823 0.034 0.000 0.654 62 V HN 0.386 nan 8.190 nan 0.000 0.451 63 A N -0.413 122.485 122.820 0.130 0.000 1.933 63 A HA -0.230 4.090 4.320 0.000 0.000 0.218 63 A C 1.987 179.706 177.584 0.225 0.000 1.175 63 A CA 1.911 54.098 52.037 0.250 0.000 0.628 63 A CB -0.521 18.601 19.000 0.203 0.000 0.814 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 D N 0.011 120.488 120.400 0.128 0.000 2.149 64 D HA 0.009 4.649 4.640 0.000 0.000 0.201 64 D C 2.207 178.559 176.300 0.087 0.000 0.972 64 D CA 1.316 55.383 54.000 0.113 0.000 0.835 64 D CB -0.350 40.492 40.800 0.071 0.000 0.966 64 D HN 0.413 nan 8.370 nan 0.000 0.476 65 A N 0.664 123.520 122.820 0.059 0.000 1.933 65 A HA -0.108 4.212 4.320 0.000 0.000 0.218 65 A C 2.345 179.929 177.584 -0.000 0.000 1.175 65 A CA 0.824 52.877 52.037 0.026 0.000 0.628 65 A CB -0.644 18.369 19.000 0.022 0.000 0.814 65 A HN 0.203 nan 8.150 nan 0.000 0.444 66 L N -0.994 120.222 121.223 -0.012 0.000 2.109 66 L HA -0.120 4.220 4.340 0.000 0.000 0.207 66 L C 2.722 179.432 176.870 -0.266 0.000 1.086 66 L CA 1.584 56.332 54.840 -0.153 0.000 0.760 66 L CB -0.868 41.015 42.059 -0.293 0.000 0.910 66 L HN 0.316 nan 8.230 nan 0.000 0.437 67 T N -0.527 113.980 114.554 -0.078 0.000 2.746 67 T HA -0.195 4.155 4.350 0.000 0.000 0.267 67 T C 1.689 176.412 174.700 0.038 0.000 1.039 67 T CA 1.777 63.891 62.100 0.023 0.000 1.142 67 T CB -0.296 68.740 68.868 0.282 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.444 68 N N 1.359 120.102 118.700 0.072 0.000 2.084 68 N HA -0.033 4.707 4.740 0.000 0.000 0.190 68 N C 1.968 177.594 175.510 0.193 0.000 1.030 68 N CA 1.531 54.664 53.050 0.137 0.000 0.849 68 N CB -0.519 37.991 38.487 0.039 0.000 1.012 68 N HN 0.337 nan 8.380 nan 0.000 0.423 69 A N -0.012 122.859 122.820 0.085 0.000 1.908 69 A HA -0.112 4.208 4.320 0.000 0.000 0.218 69 A C 2.438 180.126 177.584 0.174 0.000 1.181 69 A CA 1.791 53.908 52.037 0.133 0.000 0.627 69 A CB -0.969 18.102 19.000 0.119 0.000 0.818 69 A HN 0.198 nan 8.150 nan 0.000 0.445 70 V N -0.328 119.598 119.914 0.020 0.000 2.307 70 V HA -0.206 3.914 4.120 0.000 0.000 0.245 70 V C 2.998 179.050 176.094 -0.070 0.000 1.045 70 V CA 1.797 63.987 62.300 -0.184 0.000 1.024 70 V CB -1.135 30.482 31.823 -0.343 0.000 0.651 70 V HN 0.612 nan 8.190 nan 0.000 0.449 71 A N -1.011 121.809 122.820 0.000 0.000 2.131 71 A HA -0.200 4.120 4.320 0.000 0.000 0.220 71 A C 1.463 178.914 177.584 -0.222 0.000 1.158 71 A CA 1.722 53.725 52.037 -0.057 0.000 0.665 71 A CB -0.562 18.449 19.000 0.018 0.000 0.795 71 A HN 0.767 nan 8.150 nan 0.000 0.460 72 H N -1.863 117.204 119.070 -0.005 0.000 2.637 72 H HA 0.255 4.811 4.556 -0.000 0.000 0.245 72 H C 1.344 176.683 175.328 0.018 0.000 1.190 72 H CA 0.192 56.243 56.048 0.006 0.000 0.934 72 H CB 0.111 29.877 29.762 0.008 0.000 1.950 72 H HN 0.166 nan 8.280 nan 0.000 0.614 73 V N -1.484 118.484 119.914 0.089 0.000 2.439 73 V HA -0.286 3.834 4.120 0.000 0.000 0.253 73 V C 1.509 177.649 176.094 0.078 0.000 1.074 73 V CA 2.056 64.418 62.300 0.104 0.000 1.076 73 V CB -0.025 31.824 31.823 0.044 0.000 0.664 73 V HN 0.431 nan 8.190 nan 0.000 0.461 74 D N -0.105 120.324 120.400 0.048 0.000 2.355 74 D HA 0.028 4.668 4.640 0.000 0.000 0.218 74 D C 0.670 176.998 176.300 0.047 0.000 1.004 74 D CA 1.178 55.199 54.000 0.036 0.000 0.880 74 D CB 0.301 41.110 40.800 0.015 0.000 0.911 74 D HN 0.655 nan 8.370 nan 0.000 0.528 75 D N -0.300 120.147 120.400 0.079 0.000 2.992 75 D HA 0.132 4.772 4.640 0.000 0.000 0.372 75 D C 1.497 177.836 176.300 0.065 0.000 1.374 75 D CA -0.091 53.954 54.000 0.075 0.000 0.769 75 D CB 0.148 41.010 40.800 0.103 0.000 1.215 75 D HN -0.178 nan 8.370 nan 0.000 0.473 76 M N -0.042 119.585 119.600 0.046 0.000 2.080 76 M HA -0.034 4.446 4.480 0.000 0.000 0.260 76 M C -0.759 175.519 176.300 -0.036 0.000 1.068 76 M CA 1.716 57.020 55.300 0.007 0.000 1.109 76 M CB -1.328 31.267 32.600 -0.009 0.000 1.342 76 M HN 0.102 nan 8.290 nan 0.000 0.405 77 P HA -0.188 nan 4.420 nan 0.000 0.216 77 P C 1.033 178.306 177.300 -0.044 0.000 1.153 77 P CA 1.386 64.456 63.100 -0.049 0.000 0.858 77 P CB -0.447 31.229 31.700 -0.039 0.000 0.789 78 N N -0.070 118.612 118.700 -0.030 0.000 2.109 78 N HA -0.149 4.591 4.740 0.000 0.000 0.188 78 N C 1.696 177.165 175.510 -0.068 0.000 1.034 78 N CA 1.650 54.679 53.050 -0.035 0.000 0.846 78 N CB -0.602 37.876 38.487 -0.014 0.000 1.010 78 N HN -0.051 nan 8.380 nan 0.000 0.425 79 A N 1.214 123.975 122.820 -0.099 0.000 1.978 79 A HA -0.042 4.278 4.320 0.000 0.000 0.220 79 A C 2.119 179.625 177.584 -0.129 0.000 1.170 79 A CA 1.049 52.971 52.037 -0.192 0.000 0.636 79 A CB -0.471 18.332 19.000 -0.327 0.000 0.810 79 A HN 0.428 nan 8.150 nan 0.000 0.448 80 L N 0.189 121.358 121.223 -0.091 0.000 2.769 80 L HA 0.049 4.389 4.340 0.000 0.000 0.240 80 L C 2.186 179.020 176.870 -0.059 0.000 1.163 80 L CA 0.536 55.330 54.840 -0.076 0.000 0.962 80 L CB 0.058 42.059 42.059 -0.096 0.000 1.258 80 L HN 0.457 nan 8.230 nan 0.000 0.513 81 S N 0.663 116.332 115.700 -0.052 0.000 2.370 81 S HA -0.238 4.232 4.470 0.000 0.000 0.226 81 S C 2.198 176.788 174.600 -0.017 0.000 1.033 81 S CA 1.101 59.278 58.200 -0.039 0.000 1.011 81 S CB -0.314 62.868 63.200 -0.029 0.000 0.852 81 S HN 0.404 nan 8.310 nan 0.000 0.457 82 A N 1.983 124.800 122.820 -0.006 0.000 1.933 82 A HA 0.162 4.482 4.320 0.000 0.000 0.218 82 A C 2.290 179.897 177.584 0.039 0.000 1.175 82 A CA 1.338 53.385 52.037 0.016 0.000 0.628 82 A CB -0.812 18.197 19.000 0.015 0.000 0.814 82 A HN 0.536 nan 8.150 nan 0.000 0.444 83 L N -0.242 121.011 121.223 0.050 0.000 2.291 83 L HA -0.097 4.243 4.340 0.000 0.000 0.214 83 L C 2.822 179.790 176.870 0.163 0.000 1.120 83 L CA 1.225 56.153 54.840 0.146 0.000 0.799 83 L CB -0.278 41.868 42.059 0.146 0.000 0.925 83 L HN 0.554 nan 8.230 nan 0.000 0.446 84 S N -0.498 115.211 115.700 0.015 0.000 2.395 84 S HA -0.154 4.316 4.470 0.000 0.000 0.225 84 S C 1.621 176.166 174.600 -0.092 0.000 1.027 84 S CA 1.033 59.189 58.200 -0.074 0.000 0.965 84 S CB -0.084 63.035 63.200 -0.135 0.000 0.812 84 S HN 0.348 nan 8.310 nan 0.000 0.482 85 D N 1.262 121.648 120.400 -0.024 0.000 2.117 85 D HA -0.037 4.603 4.640 0.000 0.000 0.198 85 D C 1.933 178.244 176.300 0.018 0.000 0.982 85 D CA 0.903 54.916 54.000 0.022 0.000 0.828 85 D CB -0.539 40.330 40.800 0.114 0.000 0.967 85 D HN 0.387 nan 8.370 nan 0.000 0.464 86 L N 0.857 122.100 121.223 0.033 0.000 1.970 86 L HA -0.215 4.125 4.340 0.000 0.000 0.212 86 L C 1.993 178.829 176.870 -0.057 0.000 1.071 86 L CA 2.053 56.885 54.840 -0.013 0.000 0.751 86 L CB -0.955 41.082 42.059 -0.037 0.000 0.889 86 L HN 0.058 nan 8.230 nan 0.000 0.432 87 H N -0.813 118.246 119.070 -0.019 0.000 2.357 87 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 87 H C 2.029 177.332 175.328 -0.041 0.000 1.082 87 H CA 1.683 57.738 56.048 0.012 0.000 1.342 87 H CB -0.288 29.564 29.762 0.149 0.000 1.389 87 H HN 0.528 nan 8.280 nan 0.000 0.511 88 A N 0.038 122.771 122.820 -0.145 0.000 1.871 88 A HA -0.059 4.261 4.320 0.000 0.000 0.211 88 A C 1.740 179.197 177.584 -0.211 0.000 1.207 88 A CA 0.881 52.654 52.037 -0.440 0.000 0.620 88 A CB -0.190 18.171 19.000 -1.066 0.000 0.860 88 A HN 0.365 nan 8.150 nan 0.000 0.450 89 H N -0.168 118.885 119.070 -0.027 0.000 2.343 89 H HA 0.071 4.627 4.556 0.000 0.000 0.303 89 H C 1.960 177.308 175.328 0.032 0.000 1.068 89 H CA 1.694 57.753 56.048 0.018 0.000 1.359 89 H CB -0.145 29.615 29.762 -0.003 0.000 1.402 89 H HN 0.321 nan 8.280 nan 0.000 0.515 90 K N 0.572 121.047 120.400 0.126 0.000 2.020 90 K HA 0.085 4.405 4.320 0.000 0.000 0.206 90 K C 2.352 178.982 176.600 0.051 0.000 1.038 90 K CA 0.547 56.874 56.287 0.068 0.000 0.947 90 K CB -0.266 32.246 32.500 0.022 0.000 0.744 90 K HN 0.077 nan 8.250 nan 0.000 0.442 91 L N 0.646 121.884 121.223 0.025 0.000 2.492 91 L HA 0.154 4.494 4.340 0.000 0.000 0.223 91 L C -0.134 176.829 176.870 0.154 0.000 1.132 91 L CA 0.018 54.888 54.840 0.049 0.000 0.850 91 L CB -0.326 41.712 42.059 -0.035 0.000 0.966 91 L HN 0.179 nan 8.230 nan 0.000 0.454 92 R N 0.091 120.702 120.500 0.184 0.000 3.251 92 R HA -0.136 4.204 4.340 0.000 0.000 0.249 92 R C -0.423 176.085 176.300 0.347 0.000 0.949 92 R CA 0.023 56.301 56.100 0.296 0.000 0.645 92 R CB -2.474 27.965 30.300 0.231 0.000 1.065 92 R HN 0.139 nan 8.270 nan 0.000 0.452 93 V N 1.450 121.532 119.914 0.281 0.000 2.572 93 V HA -0.018 4.102 4.120 0.000 0.000 0.291 93 V C 1.215 177.455 176.094 0.243 0.000 1.039 93 V CA -0.088 62.242 62.300 0.050 0.000 1.055 93 V CB 1.131 32.844 31.823 -0.182 0.000 0.969 93 V HN 0.191 nan 8.190 nan 0.000 0.482 94 D N 7.119 127.626 120.400 0.178 0.000 2.450 94 D HA 0.060 4.700 4.640 0.000 0.000 0.247 94 D C -1.433 174.980 176.300 0.188 0.000 1.162 94 D CA -1.567 52.522 54.000 0.149 0.000 0.879 94 D CB 1.822 42.714 40.800 0.153 0.000 1.163 94 D HN 0.244 nan 8.370 nan 0.000 0.472 95 P HA -0.185 nan 4.420 nan 0.000 0.217 95 P C 1.587 179.040 177.300 0.254 0.000 1.148 95 P CA 0.415 63.719 63.100 0.341 0.000 0.828 95 P CB 0.214 32.018 31.700 0.173 0.000 0.783 96 V N 0.047 120.024 119.914 0.105 0.000 2.392 96 V HA -0.298 3.822 4.120 0.000 0.000 0.249 96 V C 1.732 177.816 176.094 -0.017 0.000 1.059 96 V CA 2.207 64.525 62.300 0.029 0.000 1.051 96 V CB -1.312 30.506 31.823 -0.007 0.000 0.658 96 V HN 0.136 nan 8.190 nan 0.000 0.455 97 N N -0.839 117.830 118.700 -0.052 0.000 2.364 97 N HA -0.133 4.607 4.740 0.000 0.000 0.183 97 N C 1.545 176.894 175.510 -0.267 0.000 1.022 97 N CA 1.380 54.313 53.050 -0.195 0.000 0.883 97 N CB -0.223 38.090 38.487 -0.290 0.000 0.965 97 N HN 0.544 nan 8.380 nan 0.000 0.438 98 F N 1.313 121.215 119.950 -0.081 0.000 2.259 98 F HA 0.018 4.545 4.527 0.000 0.000 0.298 98 F C 2.100 177.853 175.800 -0.080 0.000 1.088 98 F CA 0.791 58.738 58.000 -0.088 0.000 1.358 98 F CB -0.010 38.932 39.000 -0.096 0.000 1.040 98 F HN -0.093 nan 8.300 nan 0.000 0.505 99 K N 0.337 120.788 120.400 0.085 0.000 2.097 99 K HA -0.098 4.222 4.320 0.000 0.000 0.205 99 K C 1.974 178.549 176.600 -0.042 0.000 1.050 99 K CA 1.134 57.430 56.287 0.016 0.000 0.938 99 K CB -0.378 32.105 32.500 -0.027 0.000 0.718 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 L N 0.585 121.712 121.223 -0.161 0.000 2.046 100 L HA -0.186 4.154 4.340 0.000 0.000 0.208 100 L C 2.426 179.269 176.870 -0.046 0.000 1.077 100 L CA 0.664 55.332 54.840 -0.287 0.000 0.747 100 L CB -0.456 41.275 42.059 -0.548 0.000 0.896 100 L HN 0.160 nan 8.230 nan 0.000 0.432 101 L N -0.819 120.372 121.223 -0.053 0.000 2.109 101 L HA -0.071 4.269 4.340 0.000 0.000 0.207 101 L C 2.559 179.446 176.870 0.029 0.000 1.086 101 L CA 1.530 56.355 54.840 -0.026 0.000 0.760 101 L CB -0.368 41.646 42.059 -0.074 0.000 0.910 101 L HN 0.041 nan 8.230 nan 0.000 0.437 102 S N -1.078 114.655 115.700 0.054 0.000 2.368 102 S HA -0.260 4.210 4.470 0.000 0.000 0.225 102 S C 1.972 176.641 174.600 0.114 0.000 1.030 102 S CA 1.383 59.633 58.200 0.084 0.000 0.999 102 S CB -0.702 62.548 63.200 0.084 0.000 0.844 102 S HN 0.689 nan 8.310 nan 0.000 0.459 103 H N 0.216 119.312 119.070 0.044 0.000 2.353 103 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 103 H C 1.946 177.321 175.328 0.078 0.000 1.090 103 H CA 1.718 57.810 56.048 0.074 0.000 1.327 103 H CB -0.333 29.471 29.762 0.070 0.000 1.383 103 H HN 0.400 nan 8.280 nan 0.000 0.508 104 C N 0.687 119.954 119.300 -0.056 0.000 2.432 104 C HA -0.054 4.406 4.460 0.000 0.000 0.280 104 C C 3.065 177.987 174.990 -0.114 0.000 1.353 104 C CA 0.324 59.272 59.018 -0.118 0.000 1.766 104 C CB -1.040 26.705 27.740 0.008 0.000 1.924 104 C HN 0.504 nan 8.230 nan 0.000 0.509 105 L N -0.075 121.124 121.223 -0.041 0.000 2.072 105 L HA -0.095 4.245 4.340 0.000 0.000 0.205 105 L C 2.516 179.359 176.870 -0.045 0.000 1.079 105 L CA 1.242 56.086 54.840 0.007 0.000 0.752 105 L CB -0.383 41.741 42.059 0.108 0.000 0.906 105 L HN 0.353 nan 8.230 nan 0.000 0.436 106 L N -1.279 119.913 121.223 -0.052 0.000 2.046 106 L HA -0.213 4.127 4.340 0.000 0.000 0.208 106 L C 2.492 179.128 176.870 -0.390 0.000 1.077 106 L CA 0.877 55.651 54.840 -0.110 0.000 0.747 106 L CB -0.500 41.579 42.059 0.034 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 V N -0.508 119.196 119.914 -0.351 0.000 2.287 107 V HA -0.312 3.808 4.120 0.000 0.000 0.248 107 V C 2.550 178.441 176.094 -0.337 0.000 1.053 107 V CA 2.451 64.533 62.300 -0.364 0.000 1.027 107 V CB -0.757 30.857 31.823 -0.349 0.000 0.646 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 T N 0.309 114.711 114.554 -0.252 0.000 2.746 108 T HA -0.106 4.244 4.350 0.000 0.000 0.267 108 T C 1.860 176.395 174.700 -0.274 0.000 1.039 108 T CA 1.456 63.444 62.100 -0.187 0.000 1.142 108 T CB -0.259 68.529 68.868 -0.134 0.000 0.866 108 T HN 0.295 nan 8.240 nan 0.000 0.444 109 L N 0.690 121.691 121.223 -0.370 0.000 2.056 109 L HA -0.038 4.302 4.340 0.000 0.000 0.207 109 L C 3.093 179.594 176.870 -0.614 0.000 1.078 109 L CA 1.166 55.749 54.840 -0.428 0.000 0.749 109 L CB -0.732 41.168 42.059 -0.265 0.000 0.901 109 L HN 0.233 nan 8.230 nan 0.000 0.433 110 A N 0.225 122.425 122.820 -1.033 0.000 1.940 110 A HA -0.189 4.131 4.320 0.000 0.000 0.219 110 A C 2.488 179.794 177.584 -0.462 0.000 1.176 110 A CA 1.799 53.228 52.037 -1.014 0.000 0.631 110 A CB -0.656 17.755 19.000 -0.982 0.000 0.814 110 A HN 0.413 nan 8.150 nan 0.000 0.446 111 A N -1.839 120.726 122.820 -0.426 0.000 2.015 111 A HA -0.115 4.205 4.320 0.000 0.000 0.219 111 A C 1.919 179.201 177.584 -0.504 0.000 1.163 111 A CA 1.427 53.216 52.037 -0.414 0.000 0.646 111 A CB -0.614 18.115 19.000 -0.452 0.000 0.806 111 A HN 0.715 nan 8.150 nan 0.000 0.448 112 H N -1.901 116.957 119.070 -0.354 0.000 2.729 112 H HA 0.335 4.890 4.556 -0.000 0.000 0.263 112 H C -0.098 175.114 175.328 -0.194 0.000 0.961 112 H CA 0.301 56.161 56.048 -0.313 0.000 1.217 112 H CB 0.530 29.944 29.762 -0.579 0.000 1.447 112 H HN 0.288 nan 8.280 nan 0.000 0.496 113 L N 3.021 124.200 121.223 -0.073 0.000 2.678 113 L HA 0.189 4.529 4.340 0.000 0.000 0.250 113 L C -1.735 175.154 176.870 0.031 0.000 1.455 113 L CA -1.214 53.626 54.840 0.000 0.000 0.823 113 L CB 1.492 43.576 42.059 0.041 0.000 1.107 113 L HN -0.041 nan 8.230 nan 0.000 0.514 114 P HA -0.247 nan 4.420 nan 0.000 0.214 114 P C 1.491 178.840 177.300 0.082 0.000 1.163 114 P CA 1.843 64.967 63.100 0.040 0.000 0.889 114 P CB 0.484 32.183 31.700 -0.002 0.000 0.790 115 A N -0.032 122.821 122.820 0.055 0.000 1.978 115 A HA -0.204 4.116 4.320 0.000 0.000 0.220 115 A C 2.068 179.698 177.584 0.077 0.000 1.170 115 A CA 2.035 54.106 52.037 0.056 0.000 0.636 115 A CB -1.111 17.912 19.000 0.038 0.000 0.810 115 A HN 0.172 nan 8.150 nan 0.000 0.448 116 E N -1.699 118.561 120.200 0.100 0.000 2.276 116 E HA 0.143 4.493 4.350 0.000 0.000 0.193 116 E C 0.226 176.928 176.600 0.170 0.000 0.983 116 E CA -0.103 56.365 56.400 0.114 0.000 0.861 116 E CB -0.111 29.660 29.700 0.117 0.000 0.817 116 E HN 0.503 nan 8.360 nan 0.000 0.485 117 F N 2.851 122.812 119.950 0.019 0.000 2.677 117 F HA 0.068 4.595 4.527 0.001 0.000 0.358 117 F C 0.466 176.297 175.800 0.051 0.000 1.266 117 F CA -0.265 57.751 58.000 0.026 0.000 1.262 117 F CB -0.698 38.294 39.000 -0.013 0.000 1.684 117 F HN -0.182 nan 8.300 nan 0.000 0.671 118 T N 1.301 115.821 114.554 -0.056 0.000 2.824 118 T HA 0.327 4.677 4.350 0.000 0.000 0.277 118 T C -1.638 172.973 174.700 -0.148 0.000 0.975 118 T CA -1.734 60.331 62.100 -0.058 0.000 0.966 118 T CB 1.400 70.255 68.868 -0.021 0.000 1.054 118 T HN 0.071 nan 8.240 nan 0.000 0.533 119 P HA -0.015 nan 4.420 nan 0.000 0.215 119 P C 1.669 178.897 177.300 -0.121 0.000 1.153 119 P CA 1.574 64.612 63.100 -0.103 0.000 0.853 119 P CB -0.338 31.324 31.700 -0.063 0.000 0.788 120 A N -0.776 121.994 122.820 -0.083 0.000 1.877 120 A HA -0.158 4.162 4.320 0.000 0.000 0.216 120 A C 2.318 179.865 177.584 -0.063 0.000 1.186 120 A CA 1.794 53.793 52.037 -0.063 0.000 0.620 120 A CB -1.647 17.331 19.000 -0.036 0.000 0.822 120 A HN 0.025 nan 8.150 nan 0.000 0.443 121 V N -0.394 119.472 119.914 -0.079 0.000 2.427 121 V HA -0.271 3.849 4.120 0.000 0.000 0.248 121 V C 2.395 178.428 176.094 -0.102 0.000 1.051 121 V CA 2.187 64.451 62.300 -0.061 0.000 1.048 121 V CB -1.033 30.768 31.823 -0.037 0.000 0.666 121 V HN 0.863 nan 8.190 nan 0.000 0.456 122 H N 0.240 119.032 119.070 -0.464 0.000 2.321 122 H HA -0.164 4.392 4.556 0.000 0.000 0.300 122 H C 2.261 177.491 175.328 -0.163 0.000 1.087 122 H CA 1.389 57.097 56.048 -0.567 0.000 1.319 122 H CB 0.121 29.375 29.762 -0.847 0.000 1.379 122 H HN 0.414 nan 8.280 nan 0.000 0.501 123 A N 0.236 123.025 122.820 -0.051 0.000 1.877 123 A HA -0.166 4.154 4.320 0.000 0.000 0.216 123 A C 2.596 180.204 177.584 0.040 0.000 1.186 123 A CA 1.809 53.821 52.037 -0.043 0.000 0.620 123 A CB -0.782 18.171 19.000 -0.079 0.000 0.822 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.171 115.555 115.700 0.043 0.000 2.368 124 S HA -0.054 4.416 4.470 0.000 0.000 0.224 124 S C 1.841 176.530 174.600 0.148 0.000 1.029 124 S CA 1.317 59.561 58.200 0.074 0.000 0.988 124 S CB -0.437 62.789 63.200 0.044 0.000 0.838 124 S HN 0.488 nan 8.310 nan 0.000 0.462 125 L N 1.142 122.472 121.223 0.178 0.000 2.046 125 L HA -0.178 4.162 4.340 0.000 0.000 0.208 125 L C 2.405 179.444 176.870 0.281 0.000 1.077 125 L CA 1.611 56.619 54.840 0.280 0.000 0.747 125 L CB -0.585 41.669 42.059 0.326 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 D N 0.079 120.624 120.400 0.242 0.000 2.117 126 D HA -0.206 4.434 4.640 0.000 0.000 0.197 126 D C 2.096 178.477 176.300 0.136 0.000 0.987 126 D CA 1.418 55.540 54.000 0.204 0.000 0.829 126 D CB 0.192 41.112 40.800 0.200 0.000 0.961 126 D HN 0.165 nan 8.370 nan 0.000 0.460 127 K N -0.793 119.683 120.400 0.126 0.000 2.103 127 K HA -0.061 4.259 4.320 0.000 0.000 0.204 127 K C 1.932 178.599 176.600 0.112 0.000 1.052 127 K CA 0.741 57.082 56.287 0.090 0.000 0.945 127 K CB -0.298 32.246 32.500 0.075 0.000 0.722 127 K HN 0.164 nan 8.250 nan 0.000 0.443 128 F N 2.154 122.112 119.950 0.014 0.000 2.102 128 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 128 F C 1.620 177.405 175.800 -0.024 0.000 1.105 128 F CA 1.323 59.315 58.000 -0.013 0.000 1.239 128 F CB -0.425 38.567 39.000 -0.014 0.000 0.991 128 F HN -0.140 nan 8.300 nan 0.000 0.474 129 L N 0.125 121.251 121.223 -0.162 0.000 2.042 129 L HA -0.227 4.113 4.340 0.000 0.000 0.210 129 L C 2.820 179.566 176.870 -0.206 0.000 1.076 129 L CA 1.313 56.004 54.840 -0.248 0.000 0.749 129 L CB -1.372 40.670 42.059 -0.027 0.000 0.893 129 L HN 0.262 nan 8.230 nan 0.000 0.432 130 A N 0.237 122.993 122.820 -0.106 0.000 1.877 130 A HA -0.229 4.091 4.320 0.000 0.000 0.216 130 A C 2.547 180.041 177.584 -0.150 0.000 1.186 130 A CA 2.188 54.172 52.037 -0.088 0.000 0.620 130 A CB -0.745 18.233 19.000 -0.036 0.000 0.822 130 A HN 0.531 nan 8.150 nan 0.000 0.443 131 S N -0.656 114.943 115.700 -0.168 0.000 2.406 131 S HA -0.073 4.397 4.470 0.000 0.000 0.228 131 S C 1.737 176.177 174.600 -0.266 0.000 1.020 131 S CA 1.161 59.255 58.200 -0.176 0.000 0.965 131 S CB -0.809 62.332 63.200 -0.099 0.000 0.798 131 S HN 0.216 nan 8.310 nan 0.000 0.488 132 V N 2.395 122.054 119.914 -0.424 0.000 2.332 132 V HA -0.182 3.938 4.120 0.000 0.000 0.248 132 V C 2.886 178.765 176.094 -0.358 0.000 1.055 132 V CA 2.226 64.266 62.300 -0.433 0.000 1.038 132 V CB -1.161 30.319 31.823 -0.573 0.000 0.651 132 V HN 0.576 nan 8.190 nan 0.000 0.450 133 S N -0.506 115.001 115.700 -0.321 0.000 2.368 133 S HA -0.221 4.249 4.470 0.000 0.000 0.225 133 S C 2.059 176.397 174.600 -0.437 0.000 1.030 133 S CA 1.962 59.926 58.200 -0.392 0.000 0.999 133 S CB -0.486 62.598 63.200 -0.194 0.000 0.844 133 S HN 0.688 nan 8.310 nan 0.000 0.459 134 T N 2.155 116.540 114.554 -0.282 0.000 2.720 134 T HA -0.075 4.276 4.350 0.000 0.000 0.268 134 T C 1.933 176.480 174.700 -0.254 0.000 1.037 134 T CA 1.287 63.251 62.100 -0.227 0.000 1.144 134 T CB -0.440 68.340 68.868 -0.148 0.000 0.864 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.583 121.343 119.914 -0.256 0.000 2.295 135 V HA -0.088 4.032 4.120 0.000 0.000 0.246 135 V C 2.434 178.350 176.094 -0.297 0.000 1.049 135 V CA 1.391 63.553 62.300 -0.230 0.000 1.024 135 V CB -0.643 31.063 31.823 -0.194 0.000 0.648 135 V HN 0.472 nan 8.190 nan 0.000 0.447 136 L N 0.666 121.640 121.223 -0.416 0.000 2.353 136 L HA -0.095 4.245 4.340 0.000 0.000 0.220 136 L C 2.048 178.568 176.870 -0.584 0.000 1.133 136 L CA 1.839 56.373 54.840 -0.510 0.000 0.798 136 L CB -0.804 40.821 42.059 -0.723 0.000 0.922 136 L HN 0.609 nan 8.230 nan 0.000 0.445 137 T N -5.903 108.319 114.554 -0.553 0.000 3.084 137 T HA 0.051 4.401 4.350 0.000 0.000 0.270 137 T C 1.708 176.214 174.700 -0.324 0.000 1.008 137 T CA 0.356 62.177 62.100 -0.465 0.000 0.900 137 T CB 0.291 69.011 68.868 -0.248 0.000 1.084 137 T HN 0.271 nan 8.240 nan 0.000 0.538 138 S N 2.201 117.729 115.700 -0.286 0.000 2.387 138 S HA -0.171 4.299 4.470 0.000 0.000 0.230 138 S C 1.865 176.363 174.600 -0.170 0.000 1.035 138 S CA 0.844 58.935 58.200 -0.180 0.000 1.014 138 S CB -0.577 62.530 63.200 -0.154 0.000 0.836 138 S HN 0.268 nan 8.310 nan 0.000 0.466 139 K N 0.525 120.747 120.400 -0.297 0.000 2.589 139 K HA 0.024 4.344 4.320 0.000 0.000 0.195 139 K C 0.534 177.034 176.600 -0.167 0.000 1.042 139 K CA 0.846 56.955 56.287 -0.297 0.000 0.940 139 K CB -0.578 31.538 32.500 -0.640 0.000 0.776 139 K HN 0.687 nan 8.250 nan 0.000 0.487 140 Y N -1.292 118.965 120.300 -0.072 0.000 2.467 140 Y HA 0.282 4.831 4.550 -0.000 0.000 0.250 140 Y C 0.691 176.577 175.900 -0.023 0.000 1.155 140 Y CA -0.571 57.509 58.100 -0.033 0.000 1.249 140 Y CB 0.340 38.779 38.460 -0.035 0.000 1.146 140 Y HN -0.214 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.563 120.500 0.104 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.132 56.100 0.053 0.000 0.921 141 R CB 0.000 30.308 30.300 0.013 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535