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 1o1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVLTSKYR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.882 176.870 0.021 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.097 42.059 0.064 0.000 0.961 3 S N 1.372 117.080 115.700 0.014 0.000 2.589 3 S HA 0.372 4.841 4.470 -0.000 0.000 0.265 3 S C -1.960 172.642 174.600 0.005 0.000 1.342 3 S CA -0.841 57.363 58.200 0.007 0.000 1.005 3 S CB 0.896 64.098 63.200 0.003 0.000 0.909 3 S HN 0.451 nan 8.310 nan 0.000 0.555 4 P HA -0.006 nan 4.420 nan 0.000 0.218 4 P C 1.478 178.775 177.300 -0.005 0.000 1.149 4 P CA 1.674 64.773 63.100 -0.002 0.000 0.817 4 P CB -0.205 31.494 31.700 -0.002 0.000 0.785 5 A N -0.098 122.720 122.820 -0.004 0.000 1.898 5 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 5 A C 2.030 179.610 177.584 -0.006 0.000 1.181 5 A CA 1.801 53.835 52.037 -0.005 0.000 0.620 5 A CB -1.335 17.662 19.000 -0.005 0.000 0.819 5 A HN 0.088 nan 8.150 nan 0.000 0.442 6 D N 0.036 120.435 120.400 -0.001 0.000 2.123 6 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 6 D C 1.822 178.112 176.300 -0.016 0.000 0.992 6 D CA 1.442 55.444 54.000 0.003 0.000 0.833 6 D CB -0.249 40.565 40.800 0.024 0.000 0.954 6 D HN 0.512 nan 8.370 nan 0.000 0.455 7 K N 0.079 120.467 120.400 -0.019 0.000 2.147 7 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 7 K C 2.127 178.696 176.600 -0.052 0.000 1.049 7 K CA 0.954 57.215 56.287 -0.044 0.000 0.936 7 K CB -0.019 32.466 32.500 -0.026 0.000 0.722 7 K HN 0.045 nan 8.250 nan 0.000 0.446 8 T N 1.235 115.771 114.554 -0.030 0.000 2.851 8 T HA -0.034 4.315 4.350 -0.000 0.000 0.262 8 T C 1.534 176.223 174.700 -0.018 0.000 1.043 8 T CA 0.906 62.993 62.100 -0.022 0.000 1.140 8 T CB -0.132 68.730 68.868 -0.011 0.000 0.872 8 T HN 0.191 nan 8.240 nan 0.000 0.446 9 N N 1.230 119.921 118.700 -0.015 0.000 2.120 9 N HA -0.057 4.682 4.740 -0.000 0.000 0.188 9 N C 2.012 177.520 175.510 -0.003 0.000 1.024 9 N CA 0.759 53.808 53.050 -0.002 0.000 0.852 9 N CB -0.663 37.825 38.487 0.001 0.000 1.003 9 N HN 0.200 nan 8.380 nan 0.000 0.424 10 V N 1.918 121.797 119.914 -0.059 0.000 2.261 10 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 10 V C 2.229 178.278 176.094 -0.075 0.000 1.047 10 V CA 1.599 63.813 62.300 -0.144 0.000 1.015 10 V CB -0.413 31.170 31.823 -0.400 0.000 0.642 10 V HN 0.304 nan 8.190 nan 0.000 0.446 11 K N 0.119 120.477 120.400 -0.071 0.000 2.097 11 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 11 K C 2.289 178.923 176.600 0.057 0.000 1.049 11 K CA 1.403 57.688 56.287 -0.003 0.000 0.933 11 K CB -0.387 32.098 32.500 -0.026 0.000 0.717 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.594 124.438 122.820 0.040 0.000 1.873 12 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 12 A C 2.399 180.032 177.584 0.081 0.000 1.186 12 A CA 1.764 53.831 52.037 0.050 0.000 0.616 12 A CB -0.697 18.324 19.000 0.035 0.000 0.823 12 A HN 0.313 nan 8.150 nan 0.000 0.442 13 A N -1.738 121.148 122.820 0.110 0.000 1.902 13 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 13 A C 2.145 179.848 177.584 0.199 0.000 1.181 13 A CA 1.301 53.433 52.037 0.158 0.000 0.623 13 A CB -0.863 18.255 19.000 0.197 0.000 0.818 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 W N 0.625 121.924 121.300 -0.001 0.000 2.467 14 W HA -0.071 4.589 4.660 -0.001 0.000 0.275 14 W C 2.024 178.547 176.519 0.007 0.000 1.239 14 W CA 0.993 58.340 57.345 0.004 0.000 1.266 14 W CB -0.125 29.302 29.460 -0.055 0.000 1.112 14 W HN 0.421 nan 8.180 nan 0.000 0.576 15 G N 0.918 109.770 108.800 0.086 0.000 2.404 15 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 15 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 15 G C 1.407 176.272 174.900 -0.058 0.000 1.174 15 G CA 1.289 46.391 45.100 0.003 0.000 0.780 15 G HN 0.099 nan 8.290 nan 0.000 0.537 16 K N 0.488 120.878 120.400 -0.017 0.000 2.103 16 K HA -0.036 4.283 4.320 -0.000 0.000 0.207 16 K C 2.460 179.043 176.600 -0.029 0.000 1.048 16 K CA 1.111 57.398 56.287 0.000 0.000 0.930 16 K CB -0.696 31.832 32.500 0.047 0.000 0.716 16 K HN 0.164 nan 8.250 nan 0.000 0.444 17 V N 0.188 120.021 119.914 -0.136 0.000 2.453 17 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 17 V C 1.783 177.687 176.094 -0.316 0.000 1.068 17 V CA 1.511 63.664 62.300 -0.246 0.000 1.070 17 V CB -1.580 29.829 31.823 -0.690 0.000 0.664 17 V HN 0.700 nan 8.190 nan 0.000 0.461 18 G N 0.324 108.933 108.800 -0.318 0.000 2.652 18 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.318 18 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.318 18 G C 1.055 175.715 174.900 -0.400 0.000 1.295 18 G CA 0.844 45.761 45.100 -0.305 0.000 0.999 18 G HN 1.174 nan 8.290 nan 0.000 0.548 19 A N -1.046 121.483 122.820 -0.485 0.000 2.235 19 A HA 0.211 4.531 4.320 -0.000 0.000 0.208 19 A C 1.723 178.976 177.584 -0.553 0.000 1.172 19 A CA 1.709 53.468 52.037 -0.462 0.000 0.786 19 A CB -0.451 18.303 19.000 -0.409 0.000 0.804 19 A HN 0.694 nan 8.150 nan 0.000 0.479 20 H N -0.574 118.201 119.070 -0.491 0.000 2.551 20 H HA 0.197 4.753 4.556 -0.001 0.000 0.266 20 H C 2.322 177.102 175.328 -0.913 0.000 0.977 20 H CA 0.631 56.205 56.048 -0.790 0.000 1.163 20 H CB -0.368 28.657 29.762 -1.229 0.000 1.381 20 H HN 0.542 nan 8.280 nan 0.000 0.581 21 A N 1.344 123.826 122.820 -0.563 0.000 1.870 21 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 21 A C 2.848 180.334 177.584 -0.164 0.000 1.224 21 A CA 2.185 53.992 52.037 -0.383 0.000 0.650 21 A CB -1.382 17.464 19.000 -0.256 0.000 0.836 21 A HN 0.470 nan 8.150 nan 0.000 0.454 22 G N -0.597 108.130 108.800 -0.122 0.000 2.476 22 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.218 22 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.218 22 G C 1.495 176.375 174.900 -0.033 0.000 1.164 22 G CA 1.406 46.480 45.100 -0.044 0.000 0.768 22 G HN 0.808 nan 8.290 nan 0.000 0.560 23 E N -0.797 119.349 120.200 -0.090 0.000 2.110 23 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 23 E C 2.099 178.756 176.600 0.096 0.000 0.988 23 E CA 0.872 57.256 56.400 -0.027 0.000 0.804 23 E CB -0.298 29.362 29.700 -0.067 0.000 0.745 23 E HN 0.482 nan 8.360 nan 0.000 0.458 24 Y N 0.407 120.635 120.300 -0.119 0.000 2.314 24 Y HA 0.113 4.662 4.550 -0.001 0.000 0.293 24 Y C 2.527 178.403 175.900 -0.040 0.000 1.129 24 Y CA 0.895 58.912 58.100 -0.138 0.000 1.201 24 Y CB -1.059 37.287 38.460 -0.191 0.000 0.999 24 Y HN 0.208 nan 8.280 nan 0.000 0.541 25 G N -0.454 108.435 108.800 0.148 0.000 2.408 25 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 25 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 25 G C 1.921 176.857 174.900 0.060 0.000 1.150 25 G CA 0.952 46.114 45.100 0.103 0.000 0.776 25 G HN 0.432 nan 8.290 nan 0.000 0.542 26 A N 0.594 123.452 122.820 0.064 0.000 1.897 26 A HA 0.068 4.387 4.320 -0.000 0.000 0.215 26 A C 2.105 179.724 177.584 0.058 0.000 1.181 26 A CA 1.842 53.916 52.037 0.062 0.000 0.620 26 A CB -0.385 18.647 19.000 0.055 0.000 0.821 26 A HN 0.447 nan 8.150 nan 0.000 0.443 27 E N 0.054 120.296 120.200 0.070 0.000 2.051 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 27 E C 2.143 178.752 176.600 0.015 0.000 0.991 27 E CA 1.100 57.539 56.400 0.065 0.000 0.799 27 E CB -0.260 29.490 29.700 0.083 0.000 0.748 27 E HN 0.520 nan 8.360 nan 0.000 0.449 28 A N 1.077 123.898 122.820 0.003 0.000 1.908 28 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 28 A C 2.219 179.736 177.584 -0.112 0.000 1.181 28 A CA 1.293 53.308 52.037 -0.036 0.000 0.627 28 A CB -0.712 18.287 19.000 -0.002 0.000 0.818 28 A HN 0.318 nan 8.150 nan 0.000 0.445 29 L N -0.905 120.231 121.223 -0.145 0.000 2.046 29 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 29 L C 2.687 179.275 176.870 -0.470 0.000 1.077 29 L CA 1.919 56.519 54.840 -0.401 0.000 0.747 29 L CB -0.535 41.387 42.059 -0.229 0.000 0.896 29 L HN 0.645 nan 8.230 nan 0.000 0.432 30 E N 0.495 120.642 120.200 -0.089 0.000 2.077 30 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 30 E C 2.347 178.951 176.600 0.006 0.000 0.989 30 E CA 1.118 57.562 56.400 0.074 0.000 0.800 30 E CB 0.074 29.862 29.700 0.146 0.000 0.746 30 E HN 0.344 nan 8.360 nan 0.000 0.452 31 R N -0.026 120.447 120.500 -0.046 0.000 2.081 31 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 31 R C 2.557 178.813 176.300 -0.073 0.000 1.131 31 R CA 1.766 57.831 56.100 -0.058 0.000 0.960 31 R CB -0.357 29.904 30.300 -0.065 0.000 0.856 31 R HN 0.364 nan 8.270 nan 0.000 0.436 32 M N 0.065 119.598 119.600 -0.112 0.000 2.077 32 M HA -0.153 4.326 4.480 -0.000 0.000 0.261 32 M C 1.438 177.748 176.300 0.016 0.000 1.070 32 M CA 1.786 57.072 55.300 -0.023 0.000 1.125 32 M CB -0.047 32.446 32.600 -0.179 0.000 1.339 32 M HN 0.001 nan 8.290 nan 0.000 0.409 33 F N 0.711 120.699 119.950 0.063 0.000 2.202 33 F HA -0.187 4.341 4.527 0.001 0.000 0.301 33 F C 2.083 177.893 175.800 0.016 0.000 1.082 33 F CA 1.202 59.228 58.000 0.043 0.000 1.313 33 F CB -1.087 37.913 39.000 0.001 0.000 1.024 33 F HN 0.180 nan 8.300 nan 0.000 0.495 34 L N -1.418 119.888 121.223 0.138 0.000 2.127 34 L HA -0.114 4.225 4.340 -0.000 0.000 0.203 34 L C 2.363 179.187 176.870 -0.077 0.000 1.080 34 L CA 1.098 55.959 54.840 0.035 0.000 0.768 34 L CB -0.696 41.366 42.059 0.005 0.000 0.924 34 L HN 0.009 nan 8.230 nan 0.000 0.444 35 S N -0.530 115.036 115.700 -0.223 0.000 2.395 35 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 35 S C 0.309 174.488 174.600 -0.701 0.000 1.027 35 S CA 0.789 58.654 58.200 -0.557 0.000 0.965 35 S CB 0.008 62.665 63.200 -0.906 0.000 0.812 35 S HN 0.162 nan 8.310 nan 0.000 0.482 36 F N 0.891 120.892 119.950 0.084 0.000 2.564 36 F HA 0.421 4.947 4.527 -0.001 0.000 0.361 36 F C -2.308 173.566 175.800 0.124 0.000 1.161 36 F CA -2.730 55.324 58.000 0.091 0.000 1.198 36 F CB 0.855 39.907 39.000 0.087 0.000 1.424 36 F HN -0.063 nan 8.300 nan 0.000 0.517 37 P HA -0.209 nan 4.420 nan 0.000 0.217 37 P C 1.861 179.270 177.300 0.182 0.000 1.148 37 P CA 2.025 65.228 63.100 0.172 0.000 0.828 37 P CB 0.004 31.765 31.700 0.102 0.000 0.783 38 T N -3.782 110.881 114.554 0.182 0.000 2.849 38 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 38 T C 1.680 176.480 174.700 0.168 0.000 1.066 38 T CA 1.911 64.092 62.100 0.135 0.000 1.130 38 T CB -1.855 67.082 68.868 0.115 0.000 0.864 38 T HN 0.234 nan 8.240 nan 0.000 0.481 39 T N -0.228 114.502 114.554 0.293 0.000 3.051 39 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 39 T C 1.735 176.745 174.700 0.517 0.000 1.127 39 T CA 0.668 63.026 62.100 0.431 0.000 1.107 39 T CB -0.476 68.656 68.868 0.440 0.000 0.898 39 T HN 0.470 nan 8.240 nan 0.000 0.517 40 K N 1.272 121.878 120.400 0.343 0.000 2.365 40 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 40 K C 2.566 179.234 176.600 0.113 0.000 1.045 40 K CA 1.389 57.794 56.287 0.196 0.000 0.962 40 K CB -0.357 32.163 32.500 0.033 0.000 0.759 40 K HN 0.672 nan 8.250 nan 0.000 0.469 41 T N -1.632 112.917 114.554 -0.009 0.000 2.977 41 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 41 T C 1.393 175.929 174.700 -0.274 0.000 1.105 41 T CA 0.957 62.944 62.100 -0.188 0.000 1.116 41 T CB -0.279 68.385 68.868 -0.340 0.000 0.878 41 T HN 0.159 nan 8.240 nan 0.000 0.509 42 Y N -0.016 120.305 120.300 0.035 0.000 2.482 42 Y HA 0.427 4.977 4.550 -0.000 0.000 0.270 42 Y C 0.459 176.051 175.900 -0.514 0.000 1.152 42 Y CA -1.132 56.833 58.100 -0.226 0.000 1.292 42 Y CB 0.084 38.354 38.460 -0.317 0.000 1.070 42 Y HN 0.264 nan 8.280 nan 0.000 0.528 43 F N 0.309 120.242 119.950 -0.027 0.000 2.761 43 F HA 0.353 4.879 4.527 -0.001 0.000 0.367 43 F C -1.729 173.968 175.800 -0.172 0.000 1.386 43 F CA -2.224 55.604 58.000 -0.287 0.000 1.177 43 F CB 0.476 39.120 39.000 -0.594 0.000 1.092 43 F HN -0.127 nan 8.300 nan 0.000 0.517 44 P HA -0.183 nan 4.420 nan 0.000 0.226 44 P C 1.024 178.431 177.300 0.179 0.000 1.153 44 P CA 1.532 64.701 63.100 0.115 0.000 0.777 44 P CB -0.108 31.639 31.700 0.078 0.000 0.794 45 H N -3.118 116.004 119.070 0.087 0.000 2.539 45 H HA 0.216 4.772 4.556 -0.001 0.000 0.269 45 H C 0.100 175.638 175.328 0.350 0.000 0.980 45 H CA -0.569 55.578 56.048 0.166 0.000 1.152 45 H CB -0.672 29.176 29.762 0.144 0.000 1.407 45 H HN -0.004 nan 8.280 nan 0.000 0.564 46 F N 2.159 121.939 119.950 -0.282 0.000 2.399 46 F HA 0.233 4.759 4.527 -0.002 0.000 0.328 46 F C 0.574 176.293 175.800 -0.135 0.000 1.084 46 F CA -1.753 56.111 58.000 -0.226 0.000 1.053 46 F CB 1.335 40.182 39.000 -0.256 0.000 1.209 46 F HN -0.008 nan 8.300 nan 0.000 0.502 47 D N 3.318 123.717 120.400 -0.003 0.000 2.365 47 D HA 0.150 4.789 4.640 -0.000 0.000 0.237 47 D C 0.065 176.346 176.300 -0.032 0.000 1.190 47 D CA 0.065 54.047 54.000 -0.029 0.000 0.867 47 D CB 0.480 41.243 40.800 -0.061 0.000 1.050 47 D HN 0.494 nan 8.370 nan 0.000 0.491 48 L N 3.252 124.444 121.223 -0.051 0.000 2.851 48 L HA 0.096 4.435 4.340 -0.000 0.000 0.237 48 L C 0.871 177.726 176.870 -0.024 0.000 1.257 48 L CA -0.358 54.422 54.840 -0.100 0.000 1.061 48 L CB -0.334 41.547 42.059 -0.297 0.000 1.372 48 L HN 0.272 nan 8.230 nan 0.000 0.493 49 S N -2.531 113.170 115.700 0.001 0.000 2.601 49 S HA 0.188 4.658 4.470 -0.000 0.000 0.271 49 S C -0.032 174.613 174.600 0.076 0.000 1.305 49 S CA -0.678 57.547 58.200 0.041 0.000 1.022 49 S CB 1.063 64.280 63.200 0.027 0.000 0.940 49 S HN 0.327 nan 8.310 nan 0.000 0.525 50 H N 1.016 120.099 119.070 0.022 0.000 3.038 50 H HA 0.325 4.881 4.556 -0.001 0.000 0.338 50 H C 1.683 177.024 175.328 0.022 0.000 1.041 50 H CA 1.804 57.870 56.048 0.030 0.000 1.394 50 H CB -0.275 29.501 29.762 0.023 0.000 1.357 50 H HN 1.272 nan 8.280 nan 0.000 0.600 51 G N 3.147 111.587 108.800 -0.601 0.000 2.166 51 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.260 51 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.260 51 G C 0.474 175.271 174.900 -0.172 0.000 0.986 51 G CA 0.651 45.500 45.100 -0.418 0.000 0.683 51 G HN 0.913 nan 8.290 nan 0.000 0.527 52 S N -0.115 115.519 115.700 -0.110 0.000 2.560 52 S HA 0.555 5.024 4.470 -0.000 0.000 0.284 52 S C 1.878 176.427 174.600 -0.086 0.000 1.327 52 S CA 0.650 58.801 58.200 -0.080 0.000 1.055 52 S CB 1.040 64.203 63.200 -0.062 0.000 0.868 52 S HN 1.632 nan 8.310 nan 0.000 0.506 53 A N 4.247 127.010 122.820 -0.096 0.000 1.930 53 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 53 A C 2.154 179.664 177.584 -0.123 0.000 1.175 53 A CA 1.510 53.493 52.037 -0.090 0.000 0.627 53 A CB -0.727 18.224 19.000 -0.083 0.000 0.815 53 A HN 0.957 nan 8.150 nan 0.000 0.443 54 Q N -0.492 119.169 119.800 -0.232 0.000 2.124 54 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 54 Q C 2.103 177.969 176.000 -0.224 0.000 0.977 54 Q CA 1.667 57.196 55.803 -0.456 0.000 0.850 54 Q CB -0.321 27.833 28.738 -0.974 0.000 0.901 54 Q HN 0.506 nan 8.270 nan 0.000 0.429 55 V N 1.208 121.095 119.914 -0.045 0.000 2.358 55 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 55 V C 2.023 178.204 176.094 0.144 0.000 1.047 55 V CA 1.674 64.078 62.300 0.174 0.000 1.035 55 V CB -0.401 31.521 31.823 0.166 0.000 0.658 55 V HN 0.289 nan 8.190 nan 0.000 0.452 56 K N 0.360 120.790 120.400 0.050 0.000 2.057 56 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 56 K C 2.280 178.916 176.600 0.060 0.000 1.049 56 K CA 1.492 57.801 56.287 0.038 0.000 0.931 56 K CB -0.651 31.846 32.500 -0.006 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.440 57 G N 0.666 109.500 108.800 0.057 0.000 2.421 57 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 57 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 57 G C 1.354 176.356 174.900 0.170 0.000 1.171 57 G CA 1.221 46.370 45.100 0.081 0.000 0.775 57 G HN 0.351 nan 8.290 nan 0.000 0.543 58 H N 0.863 120.030 119.070 0.161 0.000 2.389 58 H HA 0.027 4.584 4.556 0.001 0.000 0.299 58 H C 2.651 178.095 175.328 0.193 0.000 1.081 58 H CA 1.731 57.937 56.048 0.263 0.000 1.345 58 H CB -0.601 29.446 29.762 0.475 0.000 1.393 58 H HN 0.221 nan 8.280 nan 0.000 0.520 59 G N 0.427 109.278 108.800 0.085 0.000 2.440 59 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 59 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 59 G C 1.731 176.632 174.900 0.002 0.000 1.154 59 G CA 0.916 46.021 45.100 0.007 0.000 0.767 59 G HN 0.486 nan 8.290 nan 0.000 0.552 60 K N 0.546 120.964 120.400 0.029 0.000 2.097 60 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 60 K C 2.437 179.064 176.600 0.044 0.000 1.050 60 K CA 1.090 57.397 56.287 0.035 0.000 0.938 60 K CB -0.144 32.376 32.500 0.032 0.000 0.718 60 K HN 0.228 nan 8.250 nan 0.000 0.442 61 K N 0.276 120.700 120.400 0.039 0.000 2.026 61 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 61 K C 2.033 178.653 176.600 0.034 0.000 1.048 61 K CA 1.491 57.812 56.287 0.057 0.000 0.929 61 K CB -0.123 32.440 32.500 0.106 0.000 0.713 61 K HN -0.034 nan 8.250 nan 0.000 0.439 62 V N 1.559 121.437 119.914 -0.060 0.000 2.287 62 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 62 V C 2.394 178.535 176.094 0.079 0.000 1.053 62 V CA 2.128 64.413 62.300 -0.025 0.000 1.027 62 V CB -0.729 31.028 31.823 -0.109 0.000 0.646 62 V HN 0.390 nan 8.190 nan 0.000 0.447 63 A N -0.233 122.655 122.820 0.114 0.000 1.902 63 A HA -0.253 4.066 4.320 -0.000 0.000 0.217 63 A C 2.002 179.741 177.584 0.257 0.000 1.181 63 A CA 2.008 54.189 52.037 0.241 0.000 0.623 63 A CB -0.620 18.489 19.000 0.181 0.000 0.818 63 A HN 0.558 nan 8.150 nan 0.000 0.443 64 D N 0.132 120.628 120.400 0.160 0.000 2.117 64 D HA -0.062 4.577 4.640 -0.000 0.000 0.197 64 D C 2.239 178.625 176.300 0.144 0.000 0.987 64 D CA 1.484 55.574 54.000 0.151 0.000 0.829 64 D CB -0.444 40.419 40.800 0.104 0.000 0.961 64 D HN 0.432 nan 8.370 nan 0.000 0.460 65 A N 0.847 123.737 122.820 0.116 0.000 1.902 65 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 65 A C 2.422 180.048 177.584 0.070 0.000 1.181 65 A CA 0.897 52.988 52.037 0.090 0.000 0.623 65 A CB -0.800 18.247 19.000 0.078 0.000 0.818 65 A HN 0.192 nan 8.150 nan 0.000 0.443 66 L N -0.758 120.503 121.223 0.062 0.000 2.046 66 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 66 L C 2.775 179.566 176.870 -0.131 0.000 1.077 66 L CA 1.786 56.592 54.840 -0.056 0.000 0.747 66 L CB -0.874 41.099 42.059 -0.142 0.000 0.896 66 L HN 0.346 nan 8.230 nan 0.000 0.432 67 T N -0.736 113.879 114.554 0.102 0.000 2.788 67 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 67 T C 1.677 176.444 174.700 0.112 0.000 1.044 67 T CA 1.672 63.904 62.100 0.221 0.000 1.139 67 T CB -0.327 68.804 68.868 0.439 0.000 0.867 67 T HN 0.305 nan 8.240 nan 0.000 0.454 68 N N 1.463 120.240 118.700 0.129 0.000 2.188 68 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 68 N C 1.898 177.526 175.510 0.197 0.000 1.018 68 N CA 1.384 54.542 53.050 0.180 0.000 0.858 68 N CB -0.434 38.141 38.487 0.147 0.000 0.989 68 N HN 0.340 nan 8.380 nan 0.000 0.426 69 A N -0.017 122.874 122.820 0.118 0.000 1.933 69 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 69 A C 2.384 180.055 177.584 0.145 0.000 1.175 69 A CA 1.563 53.690 52.037 0.151 0.000 0.628 69 A CB -0.818 18.270 19.000 0.148 0.000 0.814 69 A HN 0.175 nan 8.150 nan 0.000 0.444 70 V N -0.216 119.687 119.914 -0.018 0.000 2.358 70 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 70 V C 2.940 178.968 176.094 -0.110 0.000 1.047 70 V CA 1.813 63.992 62.300 -0.201 0.000 1.035 70 V CB -1.124 30.460 31.823 -0.399 0.000 0.658 70 V HN 0.586 nan 8.190 nan 0.000 0.452 71 A N -1.688 121.081 122.820 -0.085 0.000 2.172 71 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 71 A C 1.434 178.729 177.584 -0.481 0.000 1.154 71 A CA 1.087 52.983 52.037 -0.235 0.000 0.701 71 A CB -0.411 18.450 19.000 -0.233 0.000 0.789 71 A HN 0.727 nan 8.150 nan 0.000 0.465 72 H N -1.717 117.360 119.070 0.013 0.000 2.767 72 H HA 0.148 4.704 4.556 -0.000 0.000 0.235 72 H C 1.159 176.504 175.328 0.027 0.000 1.256 72 H CA 0.195 56.254 56.048 0.018 0.000 0.957 72 H CB 0.205 29.979 29.762 0.021 0.000 2.117 72 H HN 0.196 nan 8.280 nan 0.000 0.602 73 V N 0.699 120.660 119.914 0.078 0.000 2.568 73 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 73 V C 1.137 177.277 176.094 0.077 0.000 1.072 73 V CA 1.953 64.310 62.300 0.095 0.000 1.084 73 V CB 0.043 31.892 31.823 0.044 0.000 0.676 73 V HN 0.363 nan 8.190 nan 0.000 0.469 74 D N 0.068 120.503 120.400 0.058 0.000 2.323 74 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 74 D C 0.246 176.579 176.300 0.054 0.000 1.129 74 D CA 0.734 54.761 54.000 0.046 0.000 0.865 74 D CB 0.252 41.071 40.800 0.032 0.000 0.913 74 D HN 0.677 nan 8.370 nan 0.000 0.517 75 D N -0.483 119.960 120.400 0.072 0.000 4.099 75 D HA 0.036 4.676 4.640 -0.000 0.000 0.262 75 D C 1.222 177.552 176.300 0.050 0.000 1.445 75 D CA -0.087 53.947 54.000 0.056 0.000 0.779 75 D CB -0.225 40.614 40.800 0.065 0.000 1.348 75 D HN -0.201 nan 8.370 nan 0.000 0.803 76 M N -0.122 119.504 119.600 0.044 0.000 2.117 76 M HA 0.040 4.520 4.480 -0.000 0.000 0.262 76 M C -0.887 175.407 176.300 -0.012 0.000 1.065 76 M CA 1.566 56.881 55.300 0.025 0.000 1.114 76 M CB -0.996 31.610 32.600 0.010 0.000 1.361 76 M HN 0.142 nan 8.290 nan 0.000 0.408 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 0.888 178.174 177.300 -0.024 0.000 1.153 77 P CA 1.458 64.541 63.100 -0.028 0.000 0.858 77 P CB -0.129 31.556 31.700 -0.024 0.000 0.789 78 N N -0.811 117.876 118.700 -0.022 0.000 2.216 78 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 78 N C 1.595 177.073 175.510 -0.053 0.000 1.017 78 N CA 1.207 54.239 53.050 -0.030 0.000 0.861 78 N CB -0.751 37.719 38.487 -0.029 0.000 0.986 78 N HN -0.076 nan 8.380 nan 0.000 0.428 79 A N -0.059 122.719 122.820 -0.069 0.000 2.015 79 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 79 A C 1.628 179.179 177.584 -0.054 0.000 1.163 79 A CA 0.885 52.853 52.037 -0.114 0.000 0.646 79 A CB -0.343 18.593 19.000 -0.108 0.000 0.806 79 A HN 0.371 nan 8.150 nan 0.000 0.448 80 L N -1.101 120.105 121.223 -0.029 0.000 2.857 80 L HA 0.143 4.483 4.340 -0.000 0.000 0.249 80 L C 2.083 178.952 176.870 -0.001 0.000 1.172 80 L CA 0.348 55.181 54.840 -0.011 0.000 0.980 80 L CB 0.156 42.199 42.059 -0.027 0.000 1.299 80 L HN 0.371 nan 8.230 nan 0.000 0.535 81 S N 1.301 116.997 115.700 -0.006 0.000 2.372 81 S HA -0.299 4.170 4.470 -0.000 0.000 0.227 81 S C 2.205 176.821 174.600 0.028 0.000 1.044 81 S CA 2.043 60.247 58.200 0.006 0.000 1.050 81 S CB 0.095 63.297 63.200 0.002 0.000 0.901 81 S HN 0.543 nan 8.310 nan 0.000 0.447 82 A N 0.969 123.809 122.820 0.032 0.000 1.933 82 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 82 A C 2.245 179.877 177.584 0.080 0.000 1.175 82 A CA 1.464 53.531 52.037 0.051 0.000 0.628 82 A CB -0.701 18.326 19.000 0.045 0.000 0.814 82 A HN 0.589 nan 8.150 nan 0.000 0.444 83 L N -0.995 120.287 121.223 0.097 0.000 2.156 83 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 83 L C 2.887 179.890 176.870 0.222 0.000 1.095 83 L CA 1.250 56.202 54.840 0.188 0.000 0.770 83 L CB -0.391 41.773 42.059 0.175 0.000 0.914 83 L HN 0.505 nan 8.230 nan 0.000 0.439 84 S N -0.108 115.649 115.700 0.095 0.000 2.356 84 S HA -0.215 4.254 4.470 -0.000 0.000 0.223 84 S C 1.643 176.258 174.600 0.026 0.000 1.032 84 S CA 1.658 59.890 58.200 0.053 0.000 1.005 84 S CB -0.181 63.018 63.200 -0.001 0.000 0.867 84 S HN 0.406 nan 8.310 nan 0.000 0.449 85 D N 0.970 121.381 120.400 0.017 0.000 2.104 85 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 85 D C 1.978 178.254 176.300 -0.040 0.000 0.994 85 D CA 1.093 55.083 54.000 -0.017 0.000 0.830 85 D CB -0.556 40.319 40.800 0.125 0.000 0.959 85 D HN 0.353 nan 8.370 nan 0.000 0.452 86 L N 0.784 122.032 121.223 0.041 0.000 2.012 86 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 86 L C 2.098 178.920 176.870 -0.080 0.000 1.073 86 L CA 1.972 56.810 54.840 -0.003 0.000 0.748 86 L CB -0.632 41.429 42.059 0.004 0.000 0.891 86 L HN 0.031 nan 8.230 nan 0.000 0.431 87 H N -0.980 118.084 119.070 -0.010 0.000 2.428 87 H HA 0.115 4.671 4.556 0.000 0.000 0.296 87 H C 2.117 177.311 175.328 -0.223 0.000 1.062 87 H CA 1.221 57.284 56.048 0.024 0.000 1.350 87 H CB -0.331 29.587 29.762 0.260 0.000 1.403 87 H HN 0.490 nan 8.280 nan 0.000 0.533 88 A N 0.314 122.973 122.820 -0.267 0.000 1.897 88 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 88 A C 1.441 178.640 177.584 -0.641 0.000 1.181 88 A CA 1.490 53.039 52.037 -0.813 0.000 0.620 88 A CB -0.167 18.430 19.000 -0.670 0.000 0.821 88 A HN 0.447 nan 8.150 nan 0.000 0.443 89 H N -1.292 117.668 119.070 -0.183 0.000 2.639 89 H HA 0.237 4.793 4.556 -0.001 0.000 0.267 89 H C 1.459 176.714 175.328 -0.122 0.000 0.958 89 H CA 1.008 56.973 56.048 -0.139 0.000 1.221 89 H CB 0.317 30.029 29.762 -0.082 0.000 1.446 89 H HN 0.508 nan 8.280 nan 0.000 0.512 90 K N -0.038 120.340 120.400 -0.038 0.000 2.363 90 K HA 0.216 4.535 4.320 -0.000 0.000 0.215 90 K C 2.103 178.638 176.600 -0.108 0.000 1.179 90 K CA -0.046 56.203 56.287 -0.063 0.000 0.856 90 K CB 0.475 32.938 32.500 -0.062 0.000 1.371 90 K HN -0.066 nan 8.250 nan 0.000 0.455 91 L N 1.080 122.207 121.223 -0.159 0.000 2.017 91 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 91 L C 0.315 177.114 176.870 -0.117 0.000 1.073 91 L CA 0.998 55.730 54.840 -0.181 0.000 0.745 91 L CB -0.490 41.387 42.059 -0.304 0.000 0.894 91 L HN 0.242 nan 8.230 nan 0.000 0.432 92 R N -0.885 119.535 120.500 -0.133 0.000 3.333 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.256 92 R C -0.694 175.634 176.300 0.047 0.000 1.010 92 R CA -0.029 55.998 56.100 -0.122 0.000 0.680 92 R CB -2.263 27.982 30.300 -0.093 0.000 1.102 92 R HN 0.066 nan 8.270 nan 0.000 0.440 93 V N 1.156 121.096 119.914 0.044 0.000 2.555 93 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 93 V C 1.157 177.375 176.094 0.207 0.000 1.044 93 V CA -0.226 61.929 62.300 -0.242 0.000 1.026 93 V CB 1.160 32.700 31.823 -0.473 0.000 0.981 93 V HN 0.256 nan 8.190 nan 0.000 0.480 94 D N 6.541 127.070 120.400 0.215 0.000 2.493 94 D HA 0.028 4.668 4.640 -0.000 0.000 0.240 94 D C -1.547 174.901 176.300 0.246 0.000 1.142 94 D CA -1.158 53.007 54.000 0.275 0.000 0.872 94 D CB 1.856 42.812 40.800 0.259 0.000 1.173 94 D HN 0.261 nan 8.370 nan 0.000 0.467 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.952 177.300 0.180 0.000 1.148 95 P CA 1.293 64.451 63.100 0.096 0.000 0.834 95 P CB 0.068 31.676 31.700 -0.152 0.000 0.783 96 V N -2.368 117.609 119.914 0.105 0.000 2.469 96 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 96 V C 1.855 177.977 176.094 0.048 0.000 1.064 96 V CA 2.067 64.402 62.300 0.058 0.000 1.066 96 V CB -1.598 30.249 31.823 0.039 0.000 0.667 96 V HN 0.112 nan 8.190 nan 0.000 0.461 97 N N 0.367 119.104 118.700 0.063 0.000 2.289 97 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 97 N C 1.588 177.019 175.510 -0.133 0.000 1.016 97 N CA 1.832 54.855 53.050 -0.046 0.000 0.872 97 N CB -0.390 38.056 38.487 -0.069 0.000 0.973 97 N HN 0.614 nan 8.380 nan 0.000 0.433 98 F N 1.710 121.614 119.950 -0.076 0.000 2.293 98 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 98 F C 2.262 178.014 175.800 -0.081 0.000 1.086 98 F CA 0.849 58.797 58.000 -0.088 0.000 1.375 98 F CB -0.088 38.831 39.000 -0.136 0.000 1.045 98 F HN -0.065 nan 8.300 nan 0.000 0.516 99 K N 0.149 120.592 120.400 0.071 0.000 2.155 99 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 99 K C 1.966 178.541 176.600 -0.041 0.000 1.052 99 K CA 0.883 57.174 56.287 0.008 0.000 0.948 99 K CB -0.249 32.233 32.500 -0.030 0.000 0.728 99 K HN 0.303 nan 8.250 nan 0.000 0.448 100 L N 0.509 121.646 121.223 -0.143 0.000 2.056 100 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 100 L C 2.358 179.222 176.870 -0.011 0.000 1.078 100 L CA 0.543 55.214 54.840 -0.282 0.000 0.749 100 L CB -0.408 41.357 42.059 -0.490 0.000 0.901 100 L HN 0.156 nan 8.230 nan 0.000 0.433 101 L N -0.663 120.552 121.223 -0.014 0.000 2.072 101 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 101 L C 2.580 179.481 176.870 0.052 0.000 1.079 101 L CA 1.633 56.479 54.840 0.010 0.000 0.752 101 L CB -0.533 41.498 42.059 -0.048 0.000 0.906 101 L HN 0.043 nan 8.230 nan 0.000 0.436 102 S N -1.076 114.663 115.700 0.065 0.000 2.359 102 S HA -0.300 4.169 4.470 -0.000 0.000 0.224 102 S C 1.961 176.640 174.600 0.131 0.000 1.035 102 S CA 1.599 59.852 58.200 0.088 0.000 1.018 102 S CB -0.625 62.623 63.200 0.080 0.000 0.876 102 S HN 0.775 nan 8.310 nan 0.000 0.448 103 H N 0.487 119.596 119.070 0.066 0.000 2.321 103 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 103 H C 2.122 177.516 175.328 0.109 0.000 1.087 103 H CA 1.816 57.926 56.048 0.104 0.000 1.319 103 H CB -0.779 29.053 29.762 0.116 0.000 1.379 103 H HN 0.381 nan 8.280 nan 0.000 0.501 104 C N 0.096 119.398 119.300 0.004 0.000 2.432 104 C HA -0.011 4.449 4.460 -0.000 0.000 0.280 104 C C 2.941 177.880 174.990 -0.085 0.000 1.353 104 C CA 0.650 59.620 59.018 -0.080 0.000 1.766 104 C CB -1.096 26.668 27.740 0.040 0.000 1.924 104 C HN 0.552 nan 8.230 nan 0.000 0.509 105 L N -0.023 121.192 121.223 -0.013 0.000 2.109 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 105 L C 2.516 179.387 176.870 0.001 0.000 1.086 105 L CA 1.230 56.089 54.840 0.032 0.000 0.760 105 L CB -0.461 41.663 42.059 0.108 0.000 0.910 105 L HN 0.366 nan 8.230 nan 0.000 0.437 106 L N -1.112 120.104 121.223 -0.011 0.000 2.093 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 106 L C 2.504 179.213 176.870 -0.269 0.000 1.085 106 L CA 0.733 55.555 54.840 -0.030 0.000 0.755 106 L CB -0.422 41.694 42.059 0.096 0.000 0.904 106 L HN 0.067 nan 8.230 nan 0.000 0.435 107 V N -0.479 119.256 119.914 -0.299 0.000 2.343 107 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 107 V C 2.550 178.453 176.094 -0.318 0.000 1.051 107 V CA 2.337 64.432 62.300 -0.342 0.000 1.036 107 V CB -0.772 30.852 31.823 -0.332 0.000 0.654 107 V HN 0.483 nan 8.190 nan 0.000 0.451 108 T N 0.545 114.961 114.554 -0.230 0.000 2.708 108 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 108 T C 1.882 176.422 174.700 -0.268 0.000 1.037 108 T CA 1.553 63.538 62.100 -0.192 0.000 1.146 108 T CB -0.298 68.496 68.868 -0.124 0.000 0.865 108 T HN 0.308 nan 8.240 nan 0.000 0.435 109 L N 0.776 121.831 121.223 -0.280 0.000 2.046 109 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 109 L C 3.101 179.669 176.870 -0.504 0.000 1.077 109 L CA 1.161 55.828 54.840 -0.288 0.000 0.747 109 L CB -0.779 41.236 42.059 -0.072 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.281 122.558 122.820 -0.905 0.000 1.908 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 110 A C 2.484 179.744 177.584 -0.540 0.000 1.181 110 A CA 1.812 53.155 52.037 -1.158 0.000 0.627 110 A CB -0.631 17.634 19.000 -1.224 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.445 111 A N -2.108 120.442 122.820 -0.451 0.000 2.066 111 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 111 A C 1.893 179.159 177.584 -0.530 0.000 1.157 111 A CA 1.317 53.098 52.037 -0.428 0.000 0.670 111 A CB -0.571 18.170 19.000 -0.432 0.000 0.804 111 A HN 0.687 nan 8.150 nan 0.000 0.453 112 H N -1.666 117.188 119.070 -0.360 0.000 2.750 112 H HA 0.312 4.868 4.556 -0.001 0.000 0.263 112 H C -0.104 175.118 175.328 -0.177 0.000 0.964 112 H CA 0.239 56.098 56.048 -0.315 0.000 1.205 112 H CB 0.454 29.852 29.762 -0.605 0.000 1.454 112 H HN 0.292 nan 8.280 nan 0.000 0.503 113 L N 3.694 124.878 121.223 -0.065 0.000 2.709 113 L HA 0.187 4.527 4.340 -0.000 0.000 0.236 113 L C -1.470 175.420 176.870 0.033 0.000 1.266 113 L CA -1.345 53.506 54.840 0.018 0.000 0.987 113 L CB 1.209 43.315 42.059 0.078 0.000 1.306 113 L HN -0.038 nan 8.230 nan 0.000 0.467 114 P HA -0.250 nan 4.420 nan 0.000 0.215 114 P C 1.326 178.666 177.300 0.066 0.000 1.157 114 P CA 1.696 64.808 63.100 0.020 0.000 0.874 114 P CB 0.532 32.226 31.700 -0.010 0.000 0.790 115 A N -0.204 122.651 122.820 0.058 0.000 1.970 115 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 115 A C 2.025 179.658 177.584 0.081 0.000 1.170 115 A CA 1.275 53.348 52.037 0.061 0.000 0.645 115 A CB -0.798 18.228 19.000 0.043 0.000 0.816 115 A HN 0.113 nan 8.150 nan 0.000 0.447 116 E N -1.211 119.052 120.200 0.105 0.000 2.299 116 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 116 E C 0.225 176.923 176.600 0.163 0.000 0.998 116 E CA 0.035 56.506 56.400 0.117 0.000 0.851 116 E CB -0.190 29.582 29.700 0.120 0.000 0.795 116 E HN 0.501 nan 8.360 nan 0.000 0.492 117 F N 2.815 122.779 119.950 0.024 0.000 2.651 117 F HA 0.079 4.606 4.527 -0.000 0.000 0.369 117 F C 0.352 176.180 175.800 0.046 0.000 1.187 117 F CA -0.382 57.633 58.000 0.025 0.000 1.335 117 F CB -0.739 38.250 39.000 -0.018 0.000 1.707 117 F HN -0.193 nan 8.300 nan 0.000 0.637 118 T N 0.518 115.029 114.554 -0.073 0.000 2.849 118 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 118 T C -1.527 173.076 174.700 -0.162 0.000 1.004 118 T CA -1.686 60.371 62.100 -0.072 0.000 1.021 118 T CB 1.334 70.184 68.868 -0.029 0.000 1.013 118 T HN 0.073 nan 8.240 nan 0.000 0.527 119 P HA -0.122 nan 4.420 nan 0.000 0.216 119 P C 1.677 178.906 177.300 -0.118 0.000 1.153 119 P CA 1.757 64.799 63.100 -0.097 0.000 0.858 119 P CB -0.289 31.377 31.700 -0.057 0.000 0.789 120 A N -0.789 121.981 122.820 -0.084 0.000 1.858 120 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 120 A C 2.329 179.874 177.584 -0.066 0.000 1.190 120 A CA 1.960 53.958 52.037 -0.066 0.000 0.617 120 A CB -1.704 17.272 19.000 -0.040 0.000 0.827 120 A HN 0.021 nan 8.150 nan 0.000 0.443 121 V N -0.157 119.709 119.914 -0.080 0.000 2.332 121 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 121 V C 2.432 178.472 176.094 -0.089 0.000 1.055 121 V CA 2.408 64.670 62.300 -0.064 0.000 1.038 121 V CB -1.202 30.591 31.823 -0.050 0.000 0.651 121 V HN 0.854 nan 8.190 nan 0.000 0.450 122 H N 0.220 119.024 119.070 -0.444 0.000 2.319 122 H HA -0.217 4.339 4.556 -0.000 0.000 0.297 122 H C 2.256 177.490 175.328 -0.157 0.000 1.097 122 H CA 1.532 57.255 56.048 -0.542 0.000 1.285 122 H CB 0.067 29.376 29.762 -0.754 0.000 1.368 122 H HN 0.428 nan 8.280 nan 0.000 0.495 123 A N 0.026 122.817 122.820 -0.048 0.000 1.902 123 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 123 A C 2.590 180.192 177.584 0.030 0.000 1.181 123 A CA 1.755 53.761 52.037 -0.053 0.000 0.623 123 A CB -0.712 18.235 19.000 -0.088 0.000 0.818 123 A HN 0.496 nan 8.150 nan 0.000 0.443 124 S N -0.171 115.550 115.700 0.035 0.000 2.383 124 S HA -0.042 4.427 4.470 -0.000 0.000 0.227 124 S C 1.785 176.465 174.600 0.133 0.000 1.026 124 S CA 1.302 59.539 58.200 0.063 0.000 0.981 124 S CB -0.404 62.816 63.200 0.033 0.000 0.818 124 S HN 0.496 nan 8.310 nan 0.000 0.472 125 L N 1.038 122.358 121.223 0.161 0.000 2.141 125 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 125 L C 2.308 179.340 176.870 0.270 0.000 1.094 125 L CA 1.217 56.210 54.840 0.255 0.000 0.763 125 L CB -0.472 41.760 42.059 0.288 0.000 0.908 125 L HN 0.249 nan 8.230 nan 0.000 0.437 126 D N 0.179 120.714 120.400 0.224 0.000 2.117 126 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 126 D C 2.165 178.534 176.300 0.115 0.000 0.982 126 D CA 1.247 55.357 54.000 0.183 0.000 0.828 126 D CB 0.206 41.110 40.800 0.173 0.000 0.967 126 D HN 0.101 nan 8.370 nan 0.000 0.464 127 K N -0.740 119.723 120.400 0.106 0.000 2.057 127 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 127 K C 2.026 178.676 176.600 0.083 0.000 1.050 127 K CA 0.812 57.141 56.287 0.071 0.000 0.935 127 K CB -0.313 32.226 32.500 0.065 0.000 0.715 127 K HN 0.184 nan 8.250 nan 0.000 0.439 128 F N 2.038 121.986 119.950 -0.003 0.000 2.102 128 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 128 F C 1.703 177.480 175.800 -0.038 0.000 1.105 128 F CA 1.375 59.358 58.000 -0.028 0.000 1.239 128 F CB -0.322 38.656 39.000 -0.036 0.000 0.991 128 F HN -0.126 nan 8.300 nan 0.000 0.474 129 L N -0.107 120.980 121.223 -0.228 0.000 2.141 129 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 129 L C 2.749 179.482 176.870 -0.229 0.000 1.094 129 L CA 0.991 55.648 54.840 -0.305 0.000 0.763 129 L CB -1.178 40.854 42.059 -0.045 0.000 0.908 129 L HN 0.269 nan 8.230 nan 0.000 0.437 130 A N -0.578 122.162 122.820 -0.132 0.000 1.930 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 130 A C 2.510 179.993 177.584 -0.169 0.000 1.175 130 A CA 1.887 53.857 52.037 -0.112 0.000 0.627 130 A CB -0.456 18.510 19.000 -0.057 0.000 0.815 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 S N -0.364 115.220 115.700 -0.192 0.000 2.368 131 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 131 S C 1.879 176.319 174.600 -0.267 0.000 1.029 131 S CA 1.330 59.415 58.200 -0.191 0.000 0.988 131 S CB -0.422 62.697 63.200 -0.136 0.000 0.838 131 S HN 0.333 nan 8.310 nan 0.000 0.462 132 V N 1.817 121.487 119.914 -0.406 0.000 2.295 132 V HA -0.162 3.957 4.120 -0.000 0.000 0.246 132 V C 2.432 178.340 176.094 -0.310 0.000 1.049 132 V CA 1.915 63.978 62.300 -0.396 0.000 1.024 132 V CB -0.904 30.594 31.823 -0.542 0.000 0.648 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 S N -0.442 115.084 115.700 -0.290 0.000 2.382 133 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 133 S C 2.060 176.371 174.600 -0.482 0.000 1.027 133 S CA 1.899 59.876 58.200 -0.371 0.000 0.991 133 S CB -0.404 62.670 63.200 -0.210 0.000 0.823 133 S HN 0.684 nan 8.310 nan 0.000 0.469 134 T N 1.944 116.301 114.554 -0.328 0.000 2.821 134 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 134 T C 1.922 176.455 174.700 -0.277 0.000 1.046 134 T CA 1.049 62.976 62.100 -0.288 0.000 1.139 134 T CB -0.313 68.439 68.868 -0.194 0.000 0.871 134 T HN 0.190 nan 8.240 nan 0.000 0.454 135 V N 1.523 121.289 119.914 -0.247 0.000 2.307 135 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 135 V C 2.416 178.379 176.094 -0.219 0.000 1.045 135 V CA 1.342 63.526 62.300 -0.192 0.000 1.024 135 V CB -0.607 31.123 31.823 -0.154 0.000 0.651 135 V HN 0.451 nan 8.190 nan 0.000 0.449 136 L N 0.713 121.748 121.223 -0.313 0.000 2.353 136 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 136 L C 2.176 178.828 176.870 -0.364 0.000 1.133 136 L CA 1.814 56.454 54.840 -0.333 0.000 0.798 136 L CB -0.699 41.091 42.059 -0.449 0.000 0.922 136 L HN 0.604 nan 8.230 nan 0.000 0.445 137 T N -5.851 108.380 114.554 -0.539 0.000 3.044 137 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 137 T C 1.726 176.237 174.700 -0.315 0.000 1.019 137 T CA 0.358 62.041 62.100 -0.694 0.000 0.921 137 T CB 0.201 68.424 68.868 -1.076 0.000 1.053 137 T HN 0.279 nan 8.240 nan 0.000 0.533 138 S N 2.270 117.860 115.700 -0.183 0.000 2.419 138 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 138 S C 1.607 176.203 174.600 -0.007 0.000 1.016 138 S CA 0.475 58.617 58.200 -0.096 0.000 0.974 138 S CB -0.493 62.654 63.200 -0.088 0.000 0.786 138 S HN 0.560 nan 8.310 nan 0.000 0.492 139 K N -0.423 120.004 120.400 0.045 0.000 2.410 139 K HA 0.241 4.560 4.320 -0.000 0.000 0.200 139 K C 0.514 177.165 176.600 0.084 0.000 1.023 139 K CA -0.212 56.104 56.287 0.049 0.000 1.149 139 K CB -0.033 32.458 32.500 -0.016 0.000 0.859 139 K HN 0.283 nan 8.250 nan 0.000 0.514 140 Y N 1.337 121.578 120.300 -0.098 0.000 2.224 140 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 140 Y C 1.070 176.966 175.900 -0.007 0.000 1.146 140 Y CA 1.104 59.165 58.100 -0.065 0.000 1.182 140 Y CB 0.167 38.592 38.460 -0.059 0.000 0.983 140 Y HN -0.035 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535