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 1y7d_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 5.362 126.602 121.223 0.029 0.000 2.418 2 L HA 0.416 4.760 4.340 0.007 0.000 0.274 2 L C 0.961 177.844 176.870 0.022 0.000 1.135 2 L CA 0.429 55.292 54.840 0.039 0.000 0.870 2 L CB 1.365 43.466 42.059 0.069 0.000 1.154 2 L HN 0.894 nan 8.230 nan 0.000 0.462 3 S N 3.722 119.431 115.700 0.015 0.000 2.645 3 S HA 0.352 4.826 4.470 0.007 0.000 0.266 3 S C -1.826 172.776 174.600 0.003 0.000 1.258 3 S CA -1.207 56.997 58.200 0.007 0.000 0.990 3 S CB 1.271 64.473 63.200 0.003 0.000 0.967 3 S HN 0.391 nan 8.310 nan 0.000 0.556 4 P HA 0.035 nan 4.420 nan 0.000 0.218 4 P C 1.461 178.756 177.300 -0.008 0.000 1.149 4 P CA 1.676 64.773 63.100 -0.005 0.000 0.817 4 P CB -0.250 31.447 31.700 -0.005 0.000 0.785 5 A N -0.031 122.785 122.820 -0.007 0.000 1.898 5 A HA -0.205 4.119 4.320 0.007 0.000 0.216 5 A C 2.039 179.617 177.584 -0.010 0.000 1.181 5 A CA 1.911 53.943 52.037 -0.009 0.000 0.620 5 A CB -1.410 17.586 19.000 -0.008 0.000 0.819 5 A HN 0.068 nan 8.150 nan 0.000 0.442 6 D N 0.085 120.482 120.400 -0.005 0.000 2.092 6 D HA -0.155 4.489 4.640 0.007 0.000 0.193 6 D C 1.926 178.211 176.300 -0.025 0.000 0.994 6 D CA 1.568 55.566 54.000 -0.003 0.000 0.828 6 D CB -0.310 40.501 40.800 0.018 0.000 0.963 6 D HN 0.505 nan 8.370 nan 0.000 0.450 7 K N 0.041 120.426 120.400 -0.025 0.000 2.103 7 K HA -0.093 4.231 4.320 0.007 0.000 0.207 7 K C 2.185 178.748 176.600 -0.061 0.000 1.048 7 K CA 1.230 57.486 56.287 -0.052 0.000 0.930 7 K CB -0.256 32.226 32.500 -0.030 0.000 0.716 7 K HN 0.097 nan 8.250 nan 0.000 0.444 8 T N 1.430 115.963 114.554 -0.036 0.000 2.737 8 T HA -0.084 4.270 4.350 0.007 0.000 0.265 8 T C 1.597 176.283 174.700 -0.024 0.000 1.038 8 T CA 1.261 63.345 62.100 -0.027 0.000 1.144 8 T CB -0.264 68.594 68.868 -0.016 0.000 0.866 8 T HN 0.186 nan 8.240 nan 0.000 0.434 9 N N 1.068 119.754 118.700 -0.023 0.000 2.036 9 N HA -0.090 4.654 4.740 0.007 0.000 0.195 9 N C 1.972 177.472 175.510 -0.016 0.000 1.037 9 N CA 0.870 53.912 53.050 -0.013 0.000 0.855 9 N CB -0.956 37.524 38.487 -0.012 0.000 1.033 9 N HN 0.177 nan 8.380 nan 0.000 0.423 10 V N 1.481 121.352 119.914 -0.072 0.000 2.295 10 V HA -0.214 3.910 4.120 0.007 0.000 0.246 10 V C 2.197 178.239 176.094 -0.087 0.000 1.049 10 V CA 1.552 63.759 62.300 -0.156 0.000 1.024 10 V CB -0.391 31.165 31.823 -0.445 0.000 0.648 10 V HN 0.326 nan 8.190 nan 0.000 0.447 11 K N -0.025 120.324 120.400 -0.084 0.000 2.103 11 K HA -0.179 4.145 4.320 0.007 0.000 0.207 11 K C 2.269 178.897 176.600 0.047 0.000 1.048 11 K CA 1.516 57.794 56.287 -0.015 0.000 0.930 11 K CB -0.415 32.066 32.500 -0.032 0.000 0.716 11 K HN 0.501 nan 8.250 nan 0.000 0.444 12 A N 1.555 124.394 122.820 0.032 0.000 1.835 12 A HA -0.133 4.191 4.320 0.007 0.000 0.215 12 A C 2.413 180.039 177.584 0.070 0.000 1.199 12 A CA 1.921 53.983 52.037 0.041 0.000 0.615 12 A CB -0.991 18.025 19.000 0.027 0.000 0.838 12 A HN 0.327 nan 8.150 nan 0.000 0.444 13 A N -1.639 121.238 122.820 0.095 0.000 1.892 13 A HA -0.251 4.073 4.320 0.007 0.000 0.218 13 A C 2.176 179.853 177.584 0.154 0.000 1.188 13 A CA 1.586 53.705 52.037 0.137 0.000 0.631 13 A CB -1.061 18.050 19.000 0.184 0.000 0.822 13 A HN 0.834 nan 8.150 nan 0.000 0.447 14 W N 0.589 121.892 121.300 0.005 0.000 2.425 14 W HA -0.113 4.552 4.660 0.008 0.000 0.277 14 W C 2.134 178.658 176.519 0.008 0.000 1.231 14 W CA 1.288 58.638 57.345 0.008 0.000 1.248 14 W CB -0.357 29.079 29.460 -0.039 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 G N 0.805 109.653 108.800 0.079 0.000 2.418 15 G HA2 -0.275 3.689 3.960 0.007 0.000 0.217 15 G HA3 -0.275 3.689 3.960 0.007 0.000 0.217 15 G C 1.600 176.465 174.900 -0.058 0.000 1.158 15 G CA 0.730 45.837 45.100 0.011 0.000 0.771 15 G HN 0.029 nan 8.290 nan 0.000 0.545 16 K N 0.380 120.754 120.400 -0.044 0.000 2.148 16 K HA 0.034 4.358 4.320 0.007 0.000 0.204 16 K C 2.630 179.178 176.600 -0.086 0.000 1.050 16 K CA 0.464 56.731 56.287 -0.033 0.000 0.942 16 K CB -0.662 31.847 32.500 0.015 0.000 0.724 16 K HN 0.287 nan 8.250 nan 0.000 0.446 17 V N 0.663 120.436 119.914 -0.235 0.000 2.252 17 V HA -0.245 3.879 4.120 0.007 0.000 0.249 17 V C 1.851 177.722 176.094 -0.372 0.000 1.056 17 V CA 1.965 64.016 62.300 -0.414 0.000 1.022 17 V CB -1.282 29.963 31.823 -0.962 0.000 0.641 17 V HN 0.602 nan 8.190 nan 0.000 0.445 18 G N -0.009 108.576 108.800 -0.358 0.000 2.634 18 G HA2 -0.326 3.638 3.960 0.007 0.000 0.309 18 G HA3 -0.326 3.638 3.960 0.007 0.000 0.309 18 G C 0.982 175.677 174.900 -0.341 0.000 1.265 18 G CA 0.643 45.580 45.100 -0.272 0.000 0.998 18 G HN 1.360 nan 8.290 nan 0.000 0.551 19 A N -0.601 121.982 122.820 -0.395 0.000 2.264 19 A HA 0.195 4.519 4.320 0.007 0.000 0.207 19 A C 1.595 178.822 177.584 -0.596 0.000 1.196 19 A CA 1.917 53.694 52.037 -0.434 0.000 0.778 19 A CB -0.524 18.244 19.000 -0.387 0.000 0.779 19 A HN 0.698 nan 8.150 nan 0.000 0.483 20 H N -1.513 117.297 119.070 -0.434 0.000 2.622 20 H HA 0.294 4.854 4.556 0.007 0.000 0.269 20 H C 2.275 177.095 175.328 -0.848 0.000 0.977 20 H CA 0.590 56.238 56.048 -0.666 0.000 1.179 20 H CB -0.117 29.020 29.762 -1.042 0.000 1.458 20 H HN 0.527 nan 8.280 nan 0.000 0.531 21 A N 1.245 123.736 122.820 -0.549 0.000 1.927 21 A HA -0.201 4.123 4.320 0.007 0.000 0.220 21 A C 2.741 180.239 177.584 -0.144 0.000 1.185 21 A CA 1.959 53.772 52.037 -0.374 0.000 0.639 21 A CB -1.213 17.680 19.000 -0.180 0.000 0.820 21 A HN 0.457 nan 8.150 nan 0.000 0.451 22 G N -0.447 108.285 108.800 -0.113 0.000 2.446 22 G HA2 -0.234 3.730 3.960 0.007 0.000 0.217 22 G HA3 -0.234 3.730 3.960 0.007 0.000 0.217 22 G C 1.396 176.293 174.900 -0.006 0.000 1.168 22 G CA 1.022 46.103 45.100 -0.032 0.000 0.771 22 G HN 0.715 nan 8.290 nan 0.000 0.551 23 E N -0.288 119.891 120.200 -0.035 0.000 2.110 23 E HA -0.142 4.212 4.350 0.007 0.000 0.193 23 E C 2.269 178.967 176.600 0.162 0.000 0.988 23 E CA 1.003 57.432 56.400 0.049 0.000 0.804 23 E CB -0.246 29.491 29.700 0.061 0.000 0.745 23 E HN 0.515 nan 8.360 nan 0.000 0.458 24 Y N 0.795 121.035 120.300 -0.100 0.000 2.263 24 Y HA 0.010 4.564 4.550 0.007 0.000 0.292 24 Y C 2.572 178.464 175.900 -0.014 0.000 1.130 24 Y CA 0.750 58.782 58.100 -0.113 0.000 1.179 24 Y CB -1.285 37.078 38.460 -0.162 0.000 0.998 24 Y HN 0.060 nan 8.280 nan 0.000 0.532 25 G N 0.086 108.990 108.800 0.174 0.000 2.453 25 G HA2 -0.232 3.732 3.960 0.007 0.000 0.215 25 G HA3 -0.232 3.732 3.960 0.007 0.000 0.215 25 G C 2.019 176.965 174.900 0.076 0.000 1.201 25 G CA 1.574 46.748 45.100 0.123 0.000 0.784 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 A N 0.652 123.517 122.820 0.075 0.000 1.917 26 A HA -0.149 4.175 4.320 0.007 0.000 0.219 26 A C 2.198 179.821 177.584 0.064 0.000 1.182 26 A CA 2.261 54.340 52.037 0.071 0.000 0.633 26 A CB -0.565 18.474 19.000 0.065 0.000 0.819 26 A HN 0.534 nan 8.150 nan 0.000 0.448 27 E N -0.396 119.850 120.200 0.076 0.000 2.106 27 E HA -0.075 4.279 4.350 0.007 0.000 0.192 27 E C 2.093 178.705 176.600 0.019 0.000 0.984 27 E CA 0.900 57.340 56.400 0.065 0.000 0.806 27 E CB -0.237 29.507 29.700 0.073 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 0.926 123.751 122.820 0.009 0.000 1.930 28 A HA -0.102 4.222 4.320 0.007 0.000 0.217 28 A C 2.152 179.670 177.584 -0.111 0.000 1.175 28 A CA 0.808 52.830 52.037 -0.024 0.000 0.627 28 A CB -0.499 18.510 19.000 0.014 0.000 0.815 28 A HN 0.283 nan 8.150 nan 0.000 0.443 29 L N -0.857 120.272 121.223 -0.156 0.000 1.994 29 L HA -0.199 4.145 4.340 0.007 0.000 0.208 29 L C 2.713 179.250 176.870 -0.555 0.000 1.071 29 L CA 1.866 56.443 54.840 -0.438 0.000 0.745 29 L CB -0.492 41.405 42.059 -0.270 0.000 0.892 29 L HN 0.554 nan 8.230 nan 0.000 0.431 30 E N 0.418 120.529 120.200 -0.149 0.000 2.085 30 E HA -0.245 4.109 4.350 0.007 0.000 0.194 30 E C 2.316 178.922 176.600 0.010 0.000 0.994 30 E CA 1.223 57.650 56.400 0.044 0.000 0.801 30 E CB 0.118 29.909 29.700 0.151 0.000 0.743 30 E HN 0.408 nan 8.360 nan 0.000 0.453 31 R N -0.114 120.367 120.500 -0.032 0.000 2.115 31 R HA -0.061 4.283 4.340 0.007 0.000 0.230 31 R C 2.474 178.775 176.300 0.003 0.000 1.111 31 R CA 1.333 57.422 56.100 -0.017 0.000 0.976 31 R CB -0.263 30.024 30.300 -0.023 0.000 0.870 31 R HN 0.302 nan 8.270 nan 0.000 0.445 32 M N 0.116 119.690 119.600 -0.042 0.000 2.099 32 M HA -0.122 4.362 4.480 0.007 0.000 0.262 32 M C 1.262 177.646 176.300 0.139 0.000 1.067 32 M CA 1.709 57.062 55.300 0.088 0.000 1.124 32 M CB 0.023 32.563 32.600 -0.101 0.000 1.353 32 M HN 0.006 nan 8.290 nan 0.000 0.410 33 F N 0.885 120.891 119.950 0.093 0.000 2.095 33 F HA -0.195 4.335 4.527 0.006 0.000 0.298 33 F C 2.187 178.007 175.800 0.034 0.000 1.104 33 F CA 1.332 59.365 58.000 0.054 0.000 1.232 33 F CB -1.240 37.761 39.000 0.002 0.000 0.987 33 F HN 0.151 nan 8.300 nan 0.000 0.475 34 L N -1.308 120.020 121.223 0.175 0.000 2.109 34 L HA -0.148 4.196 4.340 0.007 0.000 0.207 34 L C 2.341 179.177 176.870 -0.056 0.000 1.086 34 L CA 1.175 56.048 54.840 0.056 0.000 0.760 34 L CB -0.596 41.484 42.059 0.035 0.000 0.910 34 L HN 0.051 nan 8.230 nan 0.000 0.437 35 S N -0.952 114.642 115.700 -0.175 0.000 2.425 35 S HA 0.074 4.548 4.470 0.007 0.000 0.225 35 S C 0.328 174.490 174.600 -0.730 0.000 1.024 35 S CA 0.619 58.492 58.200 -0.545 0.000 0.951 35 S CB 0.095 62.755 63.200 -0.899 0.000 0.796 35 S HN 0.200 nan 8.310 nan 0.000 0.498 36 F N 1.407 121.410 119.950 0.089 0.000 2.660 36 F HA 0.366 4.898 4.527 0.007 0.000 0.352 36 F C -2.100 173.778 175.800 0.130 0.000 1.257 36 F CA -2.119 55.937 58.000 0.094 0.000 1.200 36 F CB 1.306 40.357 39.000 0.086 0.000 1.473 36 F HN -0.054 nan 8.300 nan 0.000 0.561 37 P HA -0.175 nan 4.420 nan 0.000 0.221 37 P C 1.586 178.996 177.300 0.183 0.000 1.145 37 P CA 1.532 64.738 63.100 0.176 0.000 0.795 37 P CB -0.205 31.555 31.700 0.099 0.000 0.775 38 T N -2.537 112.134 114.554 0.195 0.000 2.881 38 T HA -0.158 4.196 4.350 0.007 0.000 0.270 38 T C 1.804 176.639 174.700 0.225 0.000 1.068 38 T CA 2.046 64.244 62.100 0.164 0.000 1.131 38 T CB -1.843 67.115 68.868 0.149 0.000 0.871 38 T HN 0.277 nan 8.240 nan 0.000 0.479 39 T N 0.185 114.937 114.554 0.331 0.000 2.962 39 T HA 0.019 4.373 4.350 0.007 0.000 0.270 39 T C 1.794 176.838 174.700 0.575 0.000 1.088 39 T CA 0.680 63.063 62.100 0.472 0.000 1.127 39 T CB -0.483 68.626 68.868 0.402 0.000 0.883 39 T HN 0.466 nan 8.240 nan 0.000 0.493 40 K N 1.267 121.892 120.400 0.374 0.000 2.365 40 K HA -0.038 4.286 4.320 0.007 0.000 0.199 40 K C 2.616 179.293 176.600 0.128 0.000 1.045 40 K CA 1.437 57.830 56.287 0.177 0.000 0.962 40 K CB -0.450 32.035 32.500 -0.025 0.000 0.759 40 K HN 0.692 nan 8.250 nan 0.000 0.469 41 T N -1.528 113.050 114.554 0.041 0.000 2.897 41 T HA -0.177 4.177 4.350 0.007 0.000 0.271 41 T C 1.471 175.998 174.700 -0.288 0.000 1.084 41 T CA 1.008 63.005 62.100 -0.172 0.000 1.123 41 T CB -0.320 68.374 68.868 -0.291 0.000 0.865 41 T HN 0.205 nan 8.240 nan 0.000 0.496 42 Y N -0.143 120.174 120.300 0.029 0.000 2.482 42 Y HA 0.428 4.982 4.550 0.007 0.000 0.270 42 Y C 0.522 176.114 175.900 -0.512 0.000 1.152 42 Y CA -0.891 57.065 58.100 -0.241 0.000 1.292 42 Y CB 0.150 38.400 38.460 -0.350 0.000 1.070 42 Y HN 0.252 nan 8.280 nan 0.000 0.528 43 F N -0.092 119.818 119.950 -0.067 0.000 2.818 43 F HA 0.344 4.875 4.527 0.007 0.000 0.369 43 F C -1.662 174.048 175.800 -0.149 0.000 1.327 43 F CA -2.431 55.386 58.000 -0.306 0.000 1.211 43 F CB 0.232 38.842 39.000 -0.650 0.000 1.036 43 F HN -0.120 nan 8.300 nan 0.000 0.510 44 P HA -0.236 nan 4.420 nan 0.000 0.217 44 P C 1.221 178.645 177.300 0.206 0.000 1.148 44 P CA 1.829 65.006 63.100 0.129 0.000 0.828 44 P CB -0.176 31.568 31.700 0.074 0.000 0.783 45 H N -2.623 116.503 119.070 0.093 0.000 2.547 45 H HA 0.222 4.782 4.556 0.006 0.000 0.266 45 H C 0.581 176.117 175.328 0.347 0.000 0.988 45 H CA -0.531 55.622 56.048 0.175 0.000 1.147 45 H CB -1.324 28.541 29.762 0.172 0.000 1.365 45 H HN 0.166 nan 8.280 nan 0.000 0.589 46 F N 1.161 120.976 119.950 -0.226 0.000 2.450 46 F HA 0.204 4.735 4.527 0.005 0.000 0.328 46 F C 0.325 176.052 175.800 -0.120 0.000 1.068 46 F CA -1.431 56.445 58.000 -0.207 0.000 1.007 46 F CB 1.528 40.392 39.000 -0.227 0.000 1.251 46 F HN -0.015 nan 8.300 nan 0.000 0.492 47 D N 2.473 122.892 120.400 0.030 0.000 2.380 47 D HA 0.196 4.840 4.640 0.007 0.000 0.230 47 D C 0.124 176.419 176.300 -0.008 0.000 1.154 47 D CA -0.011 53.984 54.000 -0.008 0.000 0.859 47 D CB 0.643 41.420 40.800 -0.038 0.000 1.045 47 D HN 0.413 nan 8.370 nan 0.000 0.495 48 L N 2.616 123.814 121.223 -0.041 0.000 2.629 48 L HA 0.101 4.445 4.340 0.007 0.000 0.230 48 L C 1.007 177.872 176.870 -0.009 0.000 1.151 48 L CA -0.280 54.500 54.840 -0.100 0.000 0.924 48 L CB -0.595 41.272 42.059 -0.321 0.000 1.137 48 L HN 0.332 nan 8.230 nan 0.000 0.457 49 S N -1.823 113.882 115.700 0.010 0.000 2.593 49 S HA 0.034 4.508 4.470 0.007 0.000 0.269 49 S C 0.059 174.705 174.600 0.077 0.000 1.334 49 S CA -0.534 57.695 58.200 0.047 0.000 1.015 49 S CB 0.627 63.846 63.200 0.031 0.000 0.912 49 S HN 0.309 nan 8.310 nan 0.000 0.541 50 H N 0.969 120.058 119.070 0.032 0.000 3.070 50 H HA 0.367 4.927 4.556 0.007 0.000 0.313 50 H C 1.595 176.941 175.328 0.030 0.000 0.997 50 H CA 1.546 57.617 56.048 0.039 0.000 1.438 50 H CB -0.333 29.448 29.762 0.031 0.000 1.455 50 H HN 1.227 nan 8.280 nan 0.000 0.575 51 G N 3.345 111.773 108.800 -0.619 0.000 2.143 51 G HA2 -0.317 3.647 3.960 0.007 0.000 0.249 51 G HA3 -0.317 3.647 3.960 0.007 0.000 0.249 51 G C 0.401 175.192 174.900 -0.182 0.000 0.981 51 G CA 0.484 45.313 45.100 -0.452 0.000 0.665 51 G HN 1.084 nan 8.290 nan 0.000 0.528 52 S N -0.066 115.564 115.700 -0.116 0.000 2.549 52 S HA 0.579 5.053 4.470 0.007 0.000 0.286 52 S C 1.797 176.346 174.600 -0.085 0.000 1.314 52 S CA 0.613 58.765 58.200 -0.080 0.000 1.062 52 S CB 1.535 64.701 63.200 -0.058 0.000 0.865 52 S HN 1.766 nan 8.310 nan 0.000 0.498 53 A N 3.400 126.164 122.820 -0.093 0.000 2.015 53 A HA -0.071 4.253 4.320 0.007 0.000 0.219 53 A C 2.286 179.793 177.584 -0.128 0.000 1.163 53 A CA 1.430 53.414 52.037 -0.089 0.000 0.646 53 A CB -0.692 18.261 19.000 -0.078 0.000 0.806 53 A HN 0.955 nan 8.150 nan 0.000 0.448 54 Q N -0.723 118.941 119.800 -0.227 0.000 2.083 54 Q HA -0.082 4.262 4.340 0.007 0.000 0.198 54 Q C 2.108 177.940 176.000 -0.280 0.000 0.969 54 Q CA 1.510 57.025 55.803 -0.479 0.000 0.838 54 Q CB -0.179 27.983 28.738 -0.961 0.000 0.900 54 Q HN 0.494 nan 8.270 nan 0.000 0.436 55 V N 1.148 121.017 119.914 -0.074 0.000 2.358 55 V HA -0.259 3.865 4.120 0.007 0.000 0.246 55 V C 2.050 178.227 176.094 0.139 0.000 1.047 55 V CA 1.682 64.084 62.300 0.171 0.000 1.035 55 V CB -0.363 31.575 31.823 0.192 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.100 120.527 120.400 0.044 0.000 2.026 56 K HA -0.118 4.206 4.320 0.007 0.000 0.208 56 K C 2.278 178.912 176.600 0.057 0.000 1.048 56 K CA 1.512 57.820 56.287 0.036 0.000 0.929 56 K CB -0.721 31.776 32.500 -0.006 0.000 0.713 56 K HN 0.546 nan 8.250 nan 0.000 0.439 57 G N 0.408 109.236 108.800 0.047 0.000 2.446 57 G HA2 -0.322 3.642 3.960 0.007 0.000 0.217 57 G HA3 -0.322 3.642 3.960 0.007 0.000 0.217 57 G C 1.339 176.328 174.900 0.148 0.000 1.168 57 G CA 1.437 46.578 45.100 0.068 0.000 0.771 57 G HN 0.381 nan 8.290 nan 0.000 0.551 58 H N 0.738 119.893 119.070 0.142 0.000 2.389 58 H HA 0.038 4.597 4.556 0.006 0.000 0.299 58 H C 2.650 178.093 175.328 0.192 0.000 1.081 58 H CA 1.757 57.956 56.048 0.253 0.000 1.345 58 H CB -0.518 29.543 29.762 0.498 0.000 1.393 58 H HN 0.240 nan 8.280 nan 0.000 0.520 59 G N 0.591 109.446 108.800 0.092 0.000 2.418 59 G HA2 -0.286 3.678 3.960 0.007 0.000 0.217 59 G HA3 -0.286 3.678 3.960 0.007 0.000 0.217 59 G C 1.735 176.643 174.900 0.014 0.000 1.158 59 G CA 0.691 45.808 45.100 0.028 0.000 0.771 59 G HN 0.368 nan 8.290 nan 0.000 0.545 60 K N 0.516 120.935 120.400 0.031 0.000 2.002 60 K HA -0.102 4.222 4.320 0.007 0.000 0.209 60 K C 2.576 179.196 176.600 0.033 0.000 1.048 60 K CA 1.497 57.804 56.287 0.034 0.000 0.930 60 K CB -0.223 32.298 32.500 0.035 0.000 0.714 60 K HN 0.177 nan 8.250 nan 0.000 0.438 61 K N 0.165 120.578 120.400 0.021 0.000 2.044 61 K HA -0.157 4.167 4.320 0.007 0.000 0.210 61 K C 2.034 178.631 176.600 -0.004 0.000 1.049 61 K CA 1.736 58.038 56.287 0.024 0.000 0.927 61 K CB -0.176 32.362 32.500 0.063 0.000 0.713 61 K HN -0.016 nan 8.250 nan 0.000 0.443 62 V N 0.881 120.742 119.914 -0.089 0.000 2.358 62 V HA -0.247 3.877 4.120 0.007 0.000 0.246 62 V C 2.255 178.380 176.094 0.051 0.000 1.047 62 V CA 1.961 64.233 62.300 -0.046 0.000 1.035 62 V CB -0.683 31.070 31.823 -0.117 0.000 0.658 62 V HN 0.403 nan 8.190 nan 0.000 0.452 63 A N 0.142 123.020 122.820 0.097 0.000 1.865 63 A HA -0.273 4.051 4.320 0.007 0.000 0.217 63 A C 1.988 179.705 177.584 0.221 0.000 1.191 63 A CA 2.172 54.347 52.037 0.231 0.000 0.623 63 A CB -0.764 18.354 19.000 0.196 0.000 0.826 63 A HN 0.520 nan 8.150 nan 0.000 0.444 64 D N 0.057 120.539 120.400 0.138 0.000 2.133 64 D HA -0.104 4.540 4.640 0.007 0.000 0.195 64 D C 2.191 178.548 176.300 0.095 0.000 0.997 64 D CA 1.719 55.790 54.000 0.119 0.000 0.840 64 D CB -0.465 40.385 40.800 0.083 0.000 0.947 64 D HN 0.438 nan 8.370 nan 0.000 0.452 65 A N 0.368 123.228 122.820 0.066 0.000 1.933 65 A HA -0.105 4.219 4.320 0.007 0.000 0.218 65 A C 2.356 179.941 177.584 0.002 0.000 1.175 65 A CA 0.807 52.864 52.037 0.035 0.000 0.628 65 A CB -0.659 18.361 19.000 0.033 0.000 0.814 65 A HN 0.218 nan 8.150 nan 0.000 0.444 66 L N -0.889 120.320 121.223 -0.024 0.000 2.056 66 L HA -0.156 4.188 4.340 0.007 0.000 0.207 66 L C 2.803 179.522 176.870 -0.251 0.000 1.078 66 L CA 1.788 56.526 54.840 -0.171 0.000 0.749 66 L CB -0.964 40.922 42.059 -0.288 0.000 0.901 66 L HN 0.356 nan 8.230 nan 0.000 0.433 67 T N -0.476 114.030 114.554 -0.080 0.000 2.652 67 T HA -0.231 4.123 4.350 0.007 0.000 0.267 67 T C 1.659 176.397 174.700 0.064 0.000 1.039 67 T CA 2.024 64.161 62.100 0.061 0.000 1.153 67 T CB -0.356 68.697 68.868 0.308 0.000 0.863 67 T HN 0.312 nan 8.240 nan 0.000 0.428 68 N N 1.131 119.888 118.700 0.095 0.000 2.223 68 N HA -0.044 4.700 4.740 0.007 0.000 0.185 68 N C 1.779 177.416 175.510 0.211 0.000 1.016 68 N CA 1.338 54.484 53.050 0.161 0.000 0.863 68 N CB -0.315 38.222 38.487 0.083 0.000 0.983 68 N HN 0.367 nan 8.380 nan 0.000 0.429 69 A N -0.316 122.568 122.820 0.107 0.000 1.929 69 A HA 0.009 4.333 4.320 0.007 0.000 0.216 69 A C 2.349 180.048 177.584 0.192 0.000 1.176 69 A CA 1.224 53.348 52.037 0.145 0.000 0.628 69 A CB -0.676 18.378 19.000 0.089 0.000 0.816 69 A HN 0.175 nan 8.150 nan 0.000 0.444 70 V N -0.002 119.944 119.914 0.054 0.000 2.307 70 V HA -0.234 3.890 4.120 0.007 0.000 0.245 70 V C 3.069 179.139 176.094 -0.039 0.000 1.045 70 V CA 1.879 64.106 62.300 -0.120 0.000 1.024 70 V CB -1.245 30.392 31.823 -0.310 0.000 0.651 70 V HN 0.589 nan 8.190 nan 0.000 0.449 71 A N -0.472 122.350 122.820 0.004 0.000 1.986 71 A HA -0.235 4.089 4.320 0.007 0.000 0.220 71 A C 1.565 178.991 177.584 -0.264 0.000 1.171 71 A CA 2.044 54.030 52.037 -0.086 0.000 0.640 71 A CB -0.626 18.347 19.000 -0.045 0.000 0.811 71 A HN 0.774 nan 8.150 nan 0.000 0.451 72 H N -2.006 117.074 119.070 0.016 0.000 2.490 72 H HA 0.346 4.908 4.556 0.011 0.000 0.285 72 H C 1.022 176.369 175.328 0.032 0.000 1.127 72 H CA 0.049 56.108 56.048 0.019 0.000 0.993 72 H CB 0.236 30.008 29.762 0.018 0.000 1.653 72 H HN 0.129 nan 8.280 nan 0.000 0.557 73 V N 0.141 120.111 119.914 0.093 0.000 2.688 73 V HA -0.218 3.906 4.120 0.007 0.000 0.256 73 V C 1.191 177.334 176.094 0.082 0.000 1.084 73 V CA 2.040 64.403 62.300 0.105 0.000 1.103 73 V CB 0.043 31.889 31.823 0.038 0.000 0.688 73 V HN 0.553 nan 8.190 nan 0.000 0.480 74 D N -0.663 119.770 120.400 0.056 0.000 2.348 74 D HA 0.016 4.660 4.640 0.007 0.000 0.211 74 D C 0.753 177.084 176.300 0.052 0.000 0.998 74 D CA 0.849 54.874 54.000 0.041 0.000 0.873 74 D CB 0.298 41.111 40.800 0.021 0.000 0.925 74 D HN 0.537 nan 8.370 nan 0.000 0.524 75 D N -0.448 120.001 120.400 0.081 0.000 2.940 75 D HA 0.141 4.785 4.640 0.007 0.000 0.366 75 D C 1.492 177.832 176.300 0.068 0.000 1.446 75 D CA -0.090 53.956 54.000 0.076 0.000 0.780 75 D CB 0.078 40.945 40.800 0.111 0.000 1.206 75 D HN -0.165 nan 8.370 nan 0.000 0.454 76 M N 0.131 119.763 119.600 0.053 0.000 2.073 76 M HA -0.079 4.405 4.480 0.007 0.000 0.258 76 M C -0.766 175.520 176.300 -0.022 0.000 1.070 76 M CA 1.914 57.225 55.300 0.019 0.000 1.103 76 M CB -1.264 31.336 32.600 0.001 0.000 1.321 76 M HN 0.088 nan 8.290 nan 0.000 0.405 77 P HA -0.150 nan 4.420 nan 0.000 0.217 77 P C 0.546 177.827 177.300 -0.031 0.000 1.151 77 P CA 1.559 64.638 63.100 -0.035 0.000 0.849 77 P CB -0.191 31.493 31.700 -0.026 0.000 0.787 78 N N -1.208 117.480 118.700 -0.021 0.000 2.251 78 N HA 0.008 4.752 4.740 0.007 0.000 0.181 78 N C 1.733 177.206 175.510 -0.063 0.000 1.019 78 N CA 1.009 54.043 53.050 -0.027 0.000 0.862 78 N CB -0.745 37.738 38.487 -0.006 0.000 0.992 78 N HN -0.026 nan 8.380 nan 0.000 0.429 79 A N 0.228 122.993 122.820 -0.091 0.000 2.019 79 A HA 0.011 4.335 4.320 0.007 0.000 0.219 79 A C 1.408 178.914 177.584 -0.130 0.000 1.164 79 A CA 1.009 52.922 52.037 -0.206 0.000 0.644 79 A CB -0.342 18.471 19.000 -0.312 0.000 0.805 79 A HN 0.245 nan 8.150 nan 0.000 0.449 80 L N 0.164 121.339 121.223 -0.079 0.000 2.965 80 L HA 0.070 4.414 4.340 0.007 0.000 0.254 80 L C 2.197 179.046 176.870 -0.036 0.000 1.220 80 L CA 0.508 55.313 54.840 -0.059 0.000 1.023 80 L CB 0.032 42.047 42.059 -0.074 0.000 1.355 80 L HN 0.505 nan 8.230 nan 0.000 0.545 81 S N 1.263 116.945 115.700 -0.030 0.000 2.369 81 S HA -0.320 4.154 4.470 0.007 0.000 0.225 81 S C 2.205 176.813 174.600 0.012 0.000 1.043 81 S CA 1.498 59.693 58.200 -0.010 0.000 1.074 81 S CB -0.291 62.905 63.200 -0.007 0.000 0.962 81 S HN 0.408 nan 8.310 nan 0.000 0.433 82 A N 1.491 124.320 122.820 0.016 0.000 1.908 82 A HA 0.029 4.353 4.320 0.007 0.000 0.218 82 A C 2.353 179.975 177.584 0.064 0.000 1.181 82 A CA 1.774 53.833 52.037 0.037 0.000 0.627 82 A CB -0.988 18.029 19.000 0.030 0.000 0.818 82 A HN 0.534 nan 8.150 nan 0.000 0.445 83 L N -0.452 120.813 121.223 0.071 0.000 2.093 83 L HA -0.081 4.263 4.340 0.007 0.000 0.208 83 L C 2.772 179.746 176.870 0.174 0.000 1.085 83 L CA 1.828 56.756 54.840 0.146 0.000 0.755 83 L CB -0.269 41.848 42.059 0.096 0.000 0.904 83 L HN 0.313 nan 8.230 nan 0.000 0.435 84 S N -0.709 115.024 115.700 0.056 0.000 2.382 84 S HA -0.176 4.298 4.470 0.007 0.000 0.228 84 S C 1.519 176.127 174.600 0.013 0.000 1.027 84 S CA 1.243 59.455 58.200 0.018 0.000 0.991 84 S CB -0.278 62.906 63.200 -0.026 0.000 0.823 84 S HN 0.463 nan 8.310 nan 0.000 0.469 85 D N 1.288 121.694 120.400 0.010 0.000 2.078 85 D HA -0.059 4.585 4.640 0.007 0.000 0.193 85 D C 1.989 178.269 176.300 -0.034 0.000 0.990 85 D CA 0.707 54.698 54.000 -0.015 0.000 0.827 85 D CB -0.652 40.198 40.800 0.083 0.000 0.975 85 D HN 0.205 nan 8.370 nan 0.000 0.451 86 L N 0.746 121.992 121.223 0.040 0.000 1.997 86 L HA -0.251 4.093 4.340 0.007 0.000 0.216 86 L C 2.085 178.901 176.870 -0.089 0.000 1.074 86 L CA 2.050 56.886 54.840 -0.006 0.000 0.763 86 L CB -0.811 41.257 42.059 0.014 0.000 0.890 86 L HN 0.106 nan 8.230 nan 0.000 0.434 87 H N -0.597 118.466 119.070 -0.012 0.000 2.321 87 H HA 0.030 4.589 4.556 0.004 0.000 0.300 87 H C 2.145 177.353 175.328 -0.200 0.000 1.087 87 H CA 1.688 57.758 56.048 0.036 0.000 1.319 87 H CB -0.517 29.401 29.762 0.260 0.000 1.379 87 H HN 0.523 nan 8.280 nan 0.000 0.501 88 A N 0.146 122.803 122.820 -0.272 0.000 1.968 88 A HA -0.117 4.207 4.320 0.007 0.000 0.217 88 A C 1.334 178.518 177.584 -0.666 0.000 1.169 88 A CA 1.481 53.043 52.037 -0.791 0.000 0.638 88 A CB -0.094 18.504 19.000 -0.670 0.000 0.812 88 A HN 0.477 nan 8.150 nan 0.000 0.446 89 H N -1.997 116.974 119.070 -0.166 0.000 2.855 89 H HA 0.220 4.778 4.556 0.003 0.000 0.259 89 H C 1.685 176.948 175.328 -0.108 0.000 0.972 89 H CA 0.918 56.891 56.048 -0.126 0.000 1.213 89 H CB 0.323 30.040 29.762 -0.075 0.000 1.451 89 H HN 0.503 nan 8.280 nan 0.000 0.484 90 K N 0.974 121.356 120.400 -0.030 0.000 2.230 90 K HA 0.136 4.460 4.320 0.007 0.000 0.219 90 K C 1.953 178.495 176.600 -0.098 0.000 1.033 90 K CA 0.030 56.284 56.287 -0.054 0.000 0.937 90 K CB 0.236 32.703 32.500 -0.054 0.000 1.018 90 K HN -0.029 nan 8.250 nan 0.000 0.463 91 L N 0.990 122.124 121.223 -0.148 0.000 2.046 91 L HA -0.058 4.286 4.340 0.007 0.000 0.208 91 L C 0.675 177.498 176.870 -0.079 0.000 1.077 91 L CA 1.053 55.800 54.840 -0.155 0.000 0.747 91 L CB -0.459 41.423 42.059 -0.295 0.000 0.896 91 L HN 0.358 nan 8.230 nan 0.000 0.432 92 R N -0.475 119.960 120.500 -0.108 0.000 3.333 92 R HA -0.140 4.204 4.340 0.007 0.000 0.256 92 R C -0.585 175.775 176.300 0.100 0.000 1.010 92 R CA -0.167 55.873 56.100 -0.099 0.000 0.680 92 R CB -2.005 28.246 30.300 -0.083 0.000 1.102 92 R HN 0.105 nan 8.270 nan 0.000 0.440 93 V N 1.059 121.039 119.914 0.111 0.000 2.585 93 V HA -0.024 4.100 4.120 0.007 0.000 0.296 93 V C 1.258 177.471 176.094 0.198 0.000 1.035 93 V CA 0.001 62.204 62.300 -0.160 0.000 1.084 93 V CB 1.068 32.657 31.823 -0.389 0.000 0.953 93 V HN 0.223 nan 8.190 nan 0.000 0.483 94 D N 6.210 126.710 120.400 0.166 0.000 2.455 94 D HA 0.042 4.686 4.640 0.007 0.000 0.241 94 D C -1.563 174.849 176.300 0.186 0.000 1.138 94 D CA -1.200 52.945 54.000 0.241 0.000 0.877 94 D CB 1.879 42.818 40.800 0.231 0.000 1.187 94 D HN 0.265 nan 8.370 nan 0.000 0.451 95 P HA -0.152 nan 4.420 nan 0.000 0.218 95 P C 1.474 178.853 177.300 0.131 0.000 1.146 95 P CA 0.596 63.751 63.100 0.091 0.000 0.813 95 P CB 0.253 31.876 31.700 -0.128 0.000 0.778 96 V N -0.519 119.434 119.914 0.066 0.000 2.594 96 V HA -0.256 3.868 4.120 0.007 0.000 0.253 96 V C 1.699 177.786 176.094 -0.012 0.000 1.069 96 V CA 2.041 64.354 62.300 0.021 0.000 1.082 96 V CB -1.618 30.213 31.823 0.012 0.000 0.680 96 V HN 0.185 nan 8.190 nan 0.000 0.469 97 N N 0.003 118.683 118.700 -0.034 0.000 2.309 97 N HA -0.060 4.684 4.740 0.007 0.000 0.182 97 N C 1.546 176.921 175.510 -0.226 0.000 1.018 97 N CA 1.037 53.992 53.050 -0.158 0.000 0.876 97 N CB -0.323 38.016 38.487 -0.247 0.000 0.972 97 N HN 0.462 nan 8.380 nan 0.000 0.434 98 F N 1.482 121.364 119.950 -0.113 0.000 2.186 98 F HA -0.059 4.471 4.527 0.006 0.000 0.299 98 F C 1.933 177.669 175.800 -0.107 0.000 1.090 98 F CA 0.918 58.847 58.000 -0.118 0.000 1.307 98 F CB -0.126 38.779 39.000 -0.160 0.000 1.019 98 F HN -0.008 nan 8.300 nan 0.000 0.489 99 K N 0.323 120.745 120.400 0.036 0.000 2.211 99 K HA -0.087 4.237 4.320 0.007 0.000 0.203 99 K C 1.861 178.410 176.600 -0.084 0.000 1.050 99 K CA 1.157 57.431 56.287 -0.021 0.000 0.945 99 K CB -0.361 32.111 32.500 -0.045 0.000 0.732 99 K HN 0.332 nan 8.250 nan 0.000 0.451 100 L N 0.852 121.961 121.223 -0.190 0.000 2.095 100 L HA -0.061 4.283 4.340 0.007 0.000 0.204 100 L C 2.451 179.254 176.870 -0.112 0.000 1.080 100 L CA 0.665 55.294 54.840 -0.351 0.000 0.759 100 L CB -0.435 41.261 42.059 -0.605 0.000 0.914 100 L HN 0.182 nan 8.230 nan 0.000 0.439 101 L N -0.504 120.669 121.223 -0.083 0.000 2.056 101 L HA -0.162 4.182 4.340 0.007 0.000 0.207 101 L C 2.664 179.547 176.870 0.022 0.000 1.078 101 L CA 1.266 56.085 54.840 -0.035 0.000 0.749 101 L CB -0.064 41.951 42.059 -0.074 0.000 0.901 101 L HN 0.270 nan 8.230 nan 0.000 0.433 102 S N -1.013 114.711 115.700 0.039 0.000 2.348 102 S HA -0.289 4.185 4.470 0.007 0.000 0.221 102 S C 1.778 176.446 174.600 0.114 0.000 1.033 102 S CA 1.646 59.889 58.200 0.072 0.000 1.010 102 S CB -0.512 62.727 63.200 0.065 0.000 0.891 102 S HN 0.645 nan 8.310 nan 0.000 0.442 103 H N 0.600 119.692 119.070 0.036 0.000 2.319 103 H HA -0.112 4.448 4.556 0.006 0.000 0.299 103 H C 2.052 177.428 175.328 0.080 0.000 1.092 103 H CA 1.966 58.057 56.048 0.071 0.000 1.302 103 H CB -0.687 29.116 29.762 0.069 0.000 1.373 103 H HN 0.381 nan 8.280 nan 0.000 0.497 104 C N -0.006 119.292 119.300 -0.003 0.000 2.432 104 C HA -0.038 4.426 4.460 0.007 0.000 0.280 104 C C 2.689 177.636 174.990 -0.071 0.000 1.353 104 C CA 0.405 59.390 59.018 -0.056 0.000 1.766 104 C CB -1.095 26.677 27.740 0.053 0.000 1.924 104 C HN 0.547 nan 8.230 nan 0.000 0.509 105 L N 0.261 121.478 121.223 -0.010 0.000 2.095 105 L HA 0.042 4.386 4.340 0.007 0.000 0.204 105 L C 2.315 179.191 176.870 0.010 0.000 1.080 105 L CA 1.570 56.439 54.840 0.048 0.000 0.759 105 L CB -1.046 41.085 42.059 0.119 0.000 0.914 105 L HN 0.302 nan 8.230 nan 0.000 0.439 106 L N -1.886 119.327 121.223 -0.018 0.000 1.994 106 L HA -0.219 4.125 4.340 0.007 0.000 0.208 106 L C 2.454 179.119 176.870 -0.342 0.000 1.071 106 L CA 0.991 55.787 54.840 -0.073 0.000 0.745 106 L CB -0.756 41.327 42.059 0.039 0.000 0.892 106 L HN 0.030 nan 8.230 nan 0.000 0.431 107 V N -0.260 119.448 119.914 -0.344 0.000 2.282 107 V HA -0.342 3.782 4.120 0.007 0.000 0.249 107 V C 2.573 178.471 176.094 -0.327 0.000 1.057 107 V CA 2.523 64.604 62.300 -0.366 0.000 1.032 107 V CB -0.995 30.621 31.823 -0.345 0.000 0.645 107 V HN 0.522 nan 8.190 nan 0.000 0.447 108 T N 0.204 114.621 114.554 -0.229 0.000 2.746 108 T HA -0.113 4.241 4.350 0.007 0.000 0.267 108 T C 1.868 176.422 174.700 -0.244 0.000 1.039 108 T CA 1.516 63.507 62.100 -0.181 0.000 1.142 108 T CB -0.276 68.528 68.868 -0.106 0.000 0.866 108 T HN 0.310 nan 8.240 nan 0.000 0.444 109 L N 0.738 121.806 121.223 -0.258 0.000 2.027 109 L HA -0.043 4.301 4.340 0.007 0.000 0.206 109 L C 3.114 179.728 176.870 -0.427 0.000 1.074 109 L CA 1.159 55.859 54.840 -0.233 0.000 0.745 109 L CB -0.759 41.288 42.059 -0.020 0.000 0.898 109 L HN 0.233 nan 8.230 nan 0.000 0.433 110 A N 0.244 122.539 122.820 -0.874 0.000 1.917 110 A HA -0.269 4.055 4.320 0.007 0.000 0.219 110 A C 2.454 179.751 177.584 -0.478 0.000 1.182 110 A CA 2.110 53.528 52.037 -1.032 0.000 0.633 110 A CB -0.802 17.452 19.000 -1.244 0.000 0.819 110 A HN 0.436 nan 8.150 nan 0.000 0.448 111 A N -2.277 120.280 122.820 -0.439 0.000 2.066 111 A HA -0.083 4.241 4.320 0.007 0.000 0.218 111 A C 1.921 179.182 177.584 -0.538 0.000 1.157 111 A CA 1.408 53.182 52.037 -0.438 0.000 0.670 111 A CB -0.570 18.144 19.000 -0.478 0.000 0.804 111 A HN 0.711 nan 8.150 nan 0.000 0.453 112 H N -1.808 117.058 119.070 -0.339 0.000 2.729 112 H HA 0.329 4.889 4.556 0.007 0.000 0.263 112 H C -0.001 175.227 175.328 -0.166 0.000 0.961 112 H CA 0.347 56.205 56.048 -0.317 0.000 1.217 112 H CB 0.505 29.888 29.762 -0.633 0.000 1.447 112 H HN 0.299 nan 8.280 nan 0.000 0.496 113 L N 2.971 124.174 121.223 -0.033 0.000 2.839 113 L HA 0.193 4.537 4.340 0.007 0.000 0.259 113 L C -1.708 175.197 176.870 0.058 0.000 1.369 113 L CA -1.262 53.602 54.840 0.038 0.000 0.845 113 L CB 1.348 43.463 42.059 0.092 0.000 1.181 113 L HN -0.050 nan 8.230 nan 0.000 0.529 114 P HA -0.263 nan 4.420 nan 0.000 0.214 114 P C 1.528 178.875 177.300 0.078 0.000 1.163 114 P CA 1.874 64.996 63.100 0.037 0.000 0.889 114 P CB 0.447 32.141 31.700 -0.010 0.000 0.790 115 A N 0.118 122.970 122.820 0.054 0.000 1.940 115 A HA -0.207 4.117 4.320 0.007 0.000 0.219 115 A C 2.069 179.697 177.584 0.072 0.000 1.176 115 A CA 2.026 54.095 52.037 0.053 0.000 0.631 115 A CB -1.168 17.854 19.000 0.037 0.000 0.814 115 A HN 0.176 nan 8.150 nan 0.000 0.446 116 E N -1.449 118.808 120.200 0.095 0.000 2.299 116 E HA 0.078 4.432 4.350 0.007 0.000 0.193 116 E C 0.465 177.154 176.600 0.149 0.000 0.998 116 E CA 0.045 56.509 56.400 0.106 0.000 0.851 116 E CB -0.201 29.564 29.700 0.109 0.000 0.795 116 E HN 0.538 nan 8.360 nan 0.000 0.492 117 F N 2.772 122.732 119.950 0.018 0.000 2.668 117 F HA 0.066 4.596 4.527 0.006 0.000 0.365 117 F C 0.507 176.332 175.800 0.041 0.000 1.165 117 F CA -0.324 57.687 58.000 0.018 0.000 1.344 117 F CB -0.743 38.242 39.000 -0.025 0.000 1.658 117 F HN -0.183 nan 8.300 nan 0.000 0.620 118 T N -0.045 114.443 114.554 -0.110 0.000 2.788 118 T HA 0.245 4.599 4.350 0.007 0.000 0.287 118 T C -1.508 173.072 174.700 -0.200 0.000 1.007 118 T CA -1.566 60.476 62.100 -0.098 0.000 1.005 118 T CB 1.311 70.153 68.868 -0.044 0.000 1.012 118 T HN 0.066 nan 8.240 nan 0.000 0.530 119 P HA -0.042 nan 4.420 nan 0.000 0.215 119 P C 1.641 178.872 177.300 -0.115 0.000 1.153 119 P CA 1.673 64.716 63.100 -0.095 0.000 0.853 119 P CB -0.328 31.342 31.700 -0.050 0.000 0.788 120 A N -0.796 121.972 122.820 -0.086 0.000 1.930 120 A HA -0.126 4.198 4.320 0.007 0.000 0.217 120 A C 2.295 179.835 177.584 -0.074 0.000 1.175 120 A CA 1.646 53.642 52.037 -0.068 0.000 0.627 120 A CB -1.616 17.358 19.000 -0.043 0.000 0.815 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.567 119.285 119.914 -0.103 0.000 2.548 121 V HA -0.250 3.874 4.120 0.007 0.000 0.249 121 V C 2.348 178.365 176.094 -0.128 0.000 1.055 121 V CA 2.078 64.322 62.300 -0.094 0.000 1.065 121 V CB -1.071 30.708 31.823 -0.072 0.000 0.681 121 V HN 0.853 nan 8.190 nan 0.000 0.462 122 H N 0.503 119.292 119.070 -0.468 0.000 2.293 122 H HA -0.188 4.372 4.556 0.006 0.000 0.300 122 H C 2.288 177.530 175.328 -0.143 0.000 1.082 122 H CA 1.491 57.213 56.048 -0.543 0.000 1.308 122 H CB 0.085 29.407 29.762 -0.732 0.000 1.375 122 H HN 0.402 nan 8.280 nan 0.000 0.495 123 A N 0.166 122.963 122.820 -0.038 0.000 1.908 123 A HA -0.191 4.133 4.320 0.007 0.000 0.218 123 A C 2.592 180.196 177.584 0.033 0.000 1.181 123 A CA 1.944 53.954 52.037 -0.046 0.000 0.627 123 A CB -0.810 18.138 19.000 -0.087 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.445 124 S N -0.311 115.411 115.700 0.037 0.000 2.355 124 S HA -0.043 4.431 4.470 0.007 0.000 0.222 124 S C 1.856 176.539 174.600 0.138 0.000 1.031 124 S CA 1.311 59.549 58.200 0.063 0.000 0.993 124 S CB -0.442 62.774 63.200 0.026 0.000 0.859 124 S HN 0.492 nan 8.310 nan 0.000 0.453 125 L N 1.147 122.470 121.223 0.168 0.000 2.046 125 L HA -0.180 4.164 4.340 0.007 0.000 0.208 125 L C 2.376 179.424 176.870 0.297 0.000 1.077 125 L CA 1.443 56.449 54.840 0.276 0.000 0.747 125 L CB -0.553 41.686 42.059 0.299 0.000 0.896 125 L HN 0.276 nan 8.230 nan 0.000 0.432 126 D N 0.152 120.700 120.400 0.247 0.000 2.092 126 D HA -0.206 4.438 4.640 0.007 0.000 0.193 126 D C 2.178 178.558 176.300 0.133 0.000 0.994 126 D CA 1.431 55.552 54.000 0.201 0.000 0.828 126 D CB 0.137 41.050 40.800 0.190 0.000 0.963 126 D HN 0.082 nan 8.370 nan 0.000 0.450 127 K N -0.880 119.592 120.400 0.121 0.000 2.063 127 K HA -0.152 4.172 4.320 0.007 0.000 0.208 127 K C 2.086 178.747 176.600 0.101 0.000 1.048 127 K CA 0.972 57.311 56.287 0.086 0.000 0.928 127 K CB -0.346 32.200 32.500 0.076 0.000 0.713 127 K HN 0.200 nan 8.250 nan 0.000 0.442 128 F N 1.750 121.703 119.950 0.006 0.000 2.075 128 F HA -0.173 4.357 4.527 0.005 0.000 0.297 128 F C 1.752 177.536 175.800 -0.027 0.000 1.113 128 F CA 1.391 59.382 58.000 -0.015 0.000 1.218 128 F CB -0.313 38.678 39.000 -0.016 0.000 0.984 128 F HN -0.114 nan 8.300 nan 0.000 0.472 129 L N -0.123 121.014 121.223 -0.144 0.000 2.093 129 L HA -0.157 4.187 4.340 0.007 0.000 0.208 129 L C 2.787 179.536 176.870 -0.202 0.000 1.085 129 L CA 1.047 55.738 54.840 -0.248 0.000 0.755 129 L CB -1.131 40.917 42.059 -0.020 0.000 0.904 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.435 122.321 122.820 -0.106 0.000 1.902 130 A HA -0.203 4.121 4.320 0.007 0.000 0.217 130 A C 2.497 179.988 177.584 -0.155 0.000 1.181 130 A CA 2.170 54.149 52.037 -0.097 0.000 0.623 130 A CB -0.607 18.366 19.000 -0.045 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 S N -0.461 115.138 115.700 -0.169 0.000 2.368 131 S HA -0.115 4.359 4.470 0.007 0.000 0.225 131 S C 1.845 176.292 174.600 -0.256 0.000 1.030 131 S CA 1.310 59.405 58.200 -0.176 0.000 0.999 131 S CB -0.500 62.631 63.200 -0.115 0.000 0.844 131 S HN 0.316 nan 8.310 nan 0.000 0.459 132 V N 1.750 121.433 119.914 -0.384 0.000 2.407 132 V HA -0.159 3.965 4.120 0.007 0.000 0.248 132 V C 2.458 178.349 176.094 -0.339 0.000 1.055 132 V CA 1.800 63.860 62.300 -0.401 0.000 1.049 132 V CB -0.790 30.685 31.823 -0.581 0.000 0.662 132 V HN 0.434 nan 8.190 nan 0.000 0.455 133 S N -0.538 114.976 115.700 -0.310 0.000 2.368 133 S HA -0.201 4.273 4.470 0.007 0.000 0.225 133 S C 2.084 176.394 174.600 -0.484 0.000 1.030 133 S CA 1.947 59.918 58.200 -0.382 0.000 0.999 133 S CB -0.392 62.688 63.200 -0.200 0.000 0.844 133 S HN 0.685 nan 8.310 nan 0.000 0.459 134 T N 2.071 116.428 114.554 -0.327 0.000 2.684 134 T HA -0.078 4.276 4.350 0.007 0.000 0.267 134 T C 1.928 176.460 174.700 -0.280 0.000 1.036 134 T CA 1.314 63.246 62.100 -0.279 0.000 1.148 134 T CB -0.463 68.295 68.868 -0.183 0.000 0.863 134 T HN 0.171 nan 8.240 nan 0.000 0.436 135 V N 1.503 121.263 119.914 -0.257 0.000 2.295 135 V HA -0.099 4.025 4.120 0.007 0.000 0.246 135 V C 2.485 178.428 176.094 -0.252 0.000 1.049 135 V CA 1.441 63.615 62.300 -0.211 0.000 1.024 135 V CB -0.606 31.113 31.823 -0.173 0.000 0.648 135 V HN 0.457 nan 8.190 nan 0.000 0.447 136 L N 0.564 121.562 121.223 -0.375 0.000 2.275 136 L HA -0.100 4.244 4.340 0.007 0.000 0.215 136 L C 2.214 178.808 176.870 -0.461 0.000 1.119 136 L CA 1.958 56.532 54.840 -0.445 0.000 0.790 136 L CB -0.699 40.994 42.059 -0.611 0.000 0.919 136 L HN 0.624 nan 8.230 nan 0.000 0.443 137 T N -5.571 108.622 114.554 -0.601 0.000 3.085 137 T HA 0.042 4.396 4.350 0.007 0.000 0.264 137 T C 1.680 176.191 174.700 -0.316 0.000 1.019 137 T CA 0.365 62.039 62.100 -0.709 0.000 0.910 137 T CB 0.219 68.434 68.868 -1.088 0.000 1.059 137 T HN 0.274 nan 8.240 nan 0.000 0.542 138 S N 1.945 117.537 115.700 -0.180 0.000 2.423 138 S HA 0.027 4.501 4.470 0.007 0.000 0.231 138 S C 1.574 176.174 174.600 0.001 0.000 1.014 138 S CA 0.347 58.493 58.200 -0.089 0.000 0.965 138 S CB -0.457 62.688 63.200 -0.091 0.000 0.785 138 S HN 0.546 nan 8.310 nan 0.000 0.495 139 K N -0.217 120.214 120.400 0.051 0.000 2.437 139 K HA 0.288 4.612 4.320 0.007 0.000 0.205 139 K C 0.459 177.117 176.600 0.097 0.000 1.026 139 K CA -0.229 56.093 56.287 0.058 0.000 1.153 139 K CB -0.058 32.434 32.500 -0.013 0.000 0.863 139 K HN 0.454 nan 8.250 nan 0.000 0.502 140 Y N 1.669 121.922 120.300 -0.079 0.000 2.224 140 Y HA -0.213 4.340 4.550 0.005 0.000 0.289 140 Y C 1.126 177.031 175.900 0.007 0.000 1.146 140 Y CA 0.722 58.792 58.100 -0.049 0.000 1.182 140 Y CB 0.351 38.784 38.460 -0.046 0.000 0.983 140 Y HN 0.142 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.591 120.500 0.151 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535