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 1y35_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 4.542 125.782 121.223 0.030 0.000 2.418 2 L HA 0.398 4.742 4.340 0.007 0.000 0.274 2 L C 1.043 177.927 176.870 0.023 0.000 1.135 2 L CA 0.405 55.270 54.840 0.041 0.000 0.870 2 L CB 1.283 43.386 42.059 0.073 0.000 1.154 2 L HN 0.872 nan 8.230 nan 0.000 0.462 3 S N 3.522 119.231 115.700 0.016 0.000 2.645 3 S HA 0.375 4.849 4.470 0.007 0.000 0.266 3 S C -1.869 172.733 174.600 0.004 0.000 1.258 3 S CA -1.222 56.983 58.200 0.007 0.000 0.990 3 S CB 1.313 64.514 63.200 0.003 0.000 0.967 3 S HN 0.380 nan 8.310 nan 0.000 0.556 4 P HA 0.036 nan 4.420 nan 0.000 0.217 4 P C 1.532 178.827 177.300 -0.008 0.000 1.150 4 P CA 1.715 64.812 63.100 -0.004 0.000 0.832 4 P CB -0.254 31.444 31.700 -0.004 0.000 0.787 5 A N 0.069 122.885 122.820 -0.007 0.000 1.877 5 A HA -0.233 4.091 4.320 0.007 0.000 0.216 5 A C 2.051 179.627 177.584 -0.013 0.000 1.186 5 A CA 2.075 54.106 52.037 -0.010 0.000 0.620 5 A CB -1.479 17.516 19.000 -0.009 0.000 0.822 5 A HN 0.084 nan 8.150 nan 0.000 0.443 6 D N -0.044 120.352 120.400 -0.008 0.000 2.104 6 D HA -0.150 4.495 4.640 0.007 0.000 0.194 6 D C 1.942 178.225 176.300 -0.028 0.000 0.994 6 D CA 1.588 55.584 54.000 -0.006 0.000 0.830 6 D CB -0.312 40.498 40.800 0.016 0.000 0.959 6 D HN 0.531 nan 8.370 nan 0.000 0.452 7 K N 0.097 120.482 120.400 -0.024 0.000 2.097 7 K HA -0.080 4.244 4.320 0.007 0.000 0.206 7 K C 2.187 178.750 176.600 -0.062 0.000 1.049 7 K CA 1.154 57.411 56.287 -0.049 0.000 0.933 7 K CB -0.236 32.248 32.500 -0.026 0.000 0.717 7 K HN 0.079 nan 8.250 nan 0.000 0.442 8 T N 1.501 116.033 114.554 -0.037 0.000 2.701 8 T HA -0.094 4.260 4.350 0.007 0.000 0.263 8 T C 1.605 176.288 174.700 -0.028 0.000 1.040 8 T CA 1.338 63.421 62.100 -0.029 0.000 1.147 8 T CB -0.287 68.571 68.868 -0.017 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.426 9 N N 1.038 119.721 118.700 -0.028 0.000 2.036 9 N HA -0.094 4.650 4.740 0.007 0.000 0.195 9 N C 1.980 177.476 175.510 -0.024 0.000 1.037 9 N CA 0.875 53.913 53.050 -0.020 0.000 0.855 9 N CB -0.998 37.477 38.487 -0.020 0.000 1.033 9 N HN 0.172 nan 8.380 nan 0.000 0.423 10 V N 1.466 121.333 119.914 -0.078 0.000 2.255 10 V HA -0.235 3.889 4.120 0.007 0.000 0.247 10 V C 2.191 178.232 176.094 -0.088 0.000 1.051 10 V CA 1.640 63.843 62.300 -0.162 0.000 1.018 10 V CB -0.408 31.151 31.823 -0.440 0.000 0.641 10 V HN 0.337 nan 8.190 nan 0.000 0.445 11 K N -0.128 120.220 120.400 -0.087 0.000 2.103 11 K HA -0.157 4.167 4.320 0.007 0.000 0.207 11 K C 2.245 178.872 176.600 0.045 0.000 1.048 11 K CA 1.435 57.712 56.287 -0.016 0.000 0.930 11 K CB -0.400 32.081 32.500 -0.032 0.000 0.716 11 K HN 0.507 nan 8.250 nan 0.000 0.444 12 A N 1.573 124.409 122.820 0.027 0.000 1.835 12 A HA -0.125 4.200 4.320 0.007 0.000 0.215 12 A C 2.415 180.037 177.584 0.064 0.000 1.199 12 A CA 1.877 53.936 52.037 0.036 0.000 0.615 12 A CB -1.005 18.008 19.000 0.022 0.000 0.838 12 A HN 0.316 nan 8.150 nan 0.000 0.444 13 A N -1.669 121.203 122.820 0.086 0.000 1.892 13 A HA -0.253 4.071 4.320 0.007 0.000 0.218 13 A C 2.175 179.849 177.584 0.150 0.000 1.188 13 A CA 1.605 53.719 52.037 0.128 0.000 0.631 13 A CB -1.032 18.071 19.000 0.171 0.000 0.822 13 A HN 0.838 nan 8.150 nan 0.000 0.447 14 W N 0.572 121.870 121.300 -0.003 0.000 2.425 14 W HA -0.091 4.574 4.660 0.009 0.000 0.277 14 W C 2.130 178.652 176.519 0.006 0.000 1.231 14 W CA 1.189 58.536 57.345 0.004 0.000 1.248 14 W CB -0.346 29.090 29.460 -0.040 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 G N 0.935 109.789 108.800 0.090 0.000 2.440 15 G HA2 -0.285 3.680 3.960 0.007 0.000 0.218 15 G HA3 -0.285 3.680 3.960 0.007 0.000 0.218 15 G C 1.587 176.458 174.900 -0.048 0.000 1.154 15 G CA 0.766 45.878 45.100 0.021 0.000 0.767 15 G HN 0.061 nan 8.290 nan 0.000 0.552 16 K N 0.315 120.691 120.400 -0.040 0.000 2.217 16 K HA 0.082 4.406 4.320 0.007 0.000 0.202 16 K C 2.583 179.128 176.600 -0.091 0.000 1.051 16 K CA 0.337 56.603 56.287 -0.035 0.000 0.952 16 K CB -0.466 32.041 32.500 0.012 0.000 0.736 16 K HN 0.288 nan 8.250 nan 0.000 0.453 17 V N 0.931 120.702 119.914 -0.238 0.000 2.287 17 V HA -0.224 3.900 4.120 0.007 0.000 0.248 17 V C 1.851 177.721 176.094 -0.374 0.000 1.053 17 V CA 1.869 63.922 62.300 -0.412 0.000 1.027 17 V CB -1.247 30.002 31.823 -0.956 0.000 0.646 17 V HN 0.584 nan 8.190 nan 0.000 0.447 18 G N 0.186 108.776 108.800 -0.349 0.000 2.652 18 G HA2 -0.363 3.601 3.960 0.007 0.000 0.318 18 G HA3 -0.363 3.601 3.960 0.007 0.000 0.318 18 G C 1.060 175.765 174.900 -0.325 0.000 1.295 18 G CA 0.796 45.741 45.100 -0.258 0.000 0.999 18 G HN 1.282 nan 8.290 nan 0.000 0.548 19 A N -0.629 121.968 122.820 -0.371 0.000 2.248 19 A HA 0.170 4.495 4.320 0.007 0.000 0.210 19 A C 1.619 178.849 177.584 -0.591 0.000 1.174 19 A CA 1.915 53.694 52.037 -0.430 0.000 0.750 19 A CB -0.522 18.239 19.000 -0.399 0.000 0.780 19 A HN 0.704 nan 8.150 nan 0.000 0.478 20 H N -1.527 117.270 119.070 -0.455 0.000 2.622 20 H HA 0.292 4.852 4.556 0.007 0.000 0.269 20 H C 2.264 177.067 175.328 -0.874 0.000 0.977 20 H CA 0.599 56.224 56.048 -0.705 0.000 1.179 20 H CB -0.082 29.029 29.762 -1.083 0.000 1.458 20 H HN 0.530 nan 8.280 nan 0.000 0.531 21 A N 1.326 123.812 122.820 -0.556 0.000 1.927 21 A HA -0.196 4.128 4.320 0.007 0.000 0.220 21 A C 2.741 180.251 177.584 -0.123 0.000 1.185 21 A CA 1.910 53.729 52.037 -0.363 0.000 0.639 21 A CB -1.215 17.694 19.000 -0.153 0.000 0.820 21 A HN 0.459 nan 8.150 nan 0.000 0.451 22 G N -0.421 108.316 108.800 -0.105 0.000 2.440 22 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 22 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 22 G C 1.401 176.300 174.900 -0.002 0.000 1.154 22 G CA 1.044 46.128 45.100 -0.027 0.000 0.767 22 G HN 0.723 nan 8.290 nan 0.000 0.552 23 E N -0.345 119.831 120.200 -0.040 0.000 2.106 23 E HA -0.105 4.249 4.350 0.007 0.000 0.192 23 E C 2.239 178.947 176.600 0.180 0.000 0.984 23 E CA 0.859 57.289 56.400 0.050 0.000 0.806 23 E CB -0.219 29.517 29.700 0.060 0.000 0.750 23 E HN 0.500 nan 8.360 nan 0.000 0.458 24 Y N 0.920 121.166 120.300 -0.090 0.000 2.314 24 Y HA 0.022 4.576 4.550 0.007 0.000 0.293 24 Y C 2.553 178.453 175.900 -0.000 0.000 1.129 24 Y CA 0.734 58.776 58.100 -0.096 0.000 1.201 24 Y CB -1.282 37.087 38.460 -0.152 0.000 0.999 24 Y HN 0.063 nan 8.280 nan 0.000 0.541 25 G N 0.123 109.031 108.800 0.180 0.000 2.480 25 G HA2 -0.237 3.727 3.960 0.007 0.000 0.216 25 G HA3 -0.237 3.727 3.960 0.007 0.000 0.216 25 G C 2.018 176.968 174.900 0.082 0.000 1.200 25 G CA 1.583 46.760 45.100 0.127 0.000 0.782 25 G HN 0.432 nan 8.290 nan 0.000 0.554 26 A N 0.613 123.483 122.820 0.083 0.000 1.917 26 A HA -0.133 4.191 4.320 0.007 0.000 0.219 26 A C 2.201 179.829 177.584 0.074 0.000 1.182 26 A CA 2.236 54.321 52.037 0.080 0.000 0.633 26 A CB -0.565 18.480 19.000 0.074 0.000 0.819 26 A HN 0.525 nan 8.150 nan 0.000 0.448 27 E N -0.366 119.887 120.200 0.089 0.000 2.106 27 E HA -0.085 4.269 4.350 0.007 0.000 0.192 27 E C 2.126 178.742 176.600 0.027 0.000 0.984 27 E CA 0.907 57.353 56.400 0.076 0.000 0.806 27 E CB -0.244 29.508 29.700 0.087 0.000 0.750 27 E HN 0.550 nan 8.360 nan 0.000 0.458 28 A N 0.954 123.785 122.820 0.019 0.000 1.933 28 A HA -0.136 4.188 4.320 0.007 0.000 0.218 28 A C 2.160 179.679 177.584 -0.107 0.000 1.175 28 A CA 0.991 53.017 52.037 -0.019 0.000 0.628 28 A CB -0.550 18.461 19.000 0.019 0.000 0.814 28 A HN 0.286 nan 8.150 nan 0.000 0.444 29 L N -0.911 120.217 121.223 -0.159 0.000 2.027 29 L HA -0.190 4.154 4.340 0.007 0.000 0.206 29 L C 2.679 179.215 176.870 -0.556 0.000 1.074 29 L CA 1.796 56.356 54.840 -0.467 0.000 0.745 29 L CB -0.514 41.349 42.059 -0.326 0.000 0.898 29 L HN 0.559 nan 8.230 nan 0.000 0.433 30 E N 0.461 120.575 120.200 -0.143 0.000 2.118 30 E HA -0.254 4.100 4.350 0.007 0.000 0.195 30 E C 2.328 178.936 176.600 0.013 0.000 0.992 30 E CA 1.267 57.699 56.400 0.054 0.000 0.804 30 E CB 0.111 29.902 29.700 0.152 0.000 0.741 30 E HN 0.395 nan 8.360 nan 0.000 0.458 31 R N -0.190 120.288 120.500 -0.037 0.000 2.115 31 R HA -0.046 4.298 4.340 0.007 0.000 0.226 31 R C 2.485 178.780 176.300 -0.008 0.000 1.100 31 R CA 1.303 57.389 56.100 -0.023 0.000 0.980 31 R CB -0.230 30.054 30.300 -0.027 0.000 0.875 31 R HN 0.311 nan 8.270 nan 0.000 0.445 32 M N 0.051 119.612 119.600 -0.065 0.000 2.132 32 M HA -0.124 4.361 4.480 0.007 0.000 0.263 32 M C 1.207 177.570 176.300 0.104 0.000 1.065 32 M CA 1.702 57.034 55.300 0.054 0.000 1.122 32 M CB 0.038 32.565 32.600 -0.122 0.000 1.365 32 M HN 0.016 nan 8.290 nan 0.000 0.411 33 F N 0.743 120.740 119.950 0.078 0.000 2.171 33 F HA -0.167 4.364 4.527 0.006 0.000 0.300 33 F C 2.108 177.927 175.800 0.031 0.000 1.090 33 F CA 1.219 59.248 58.000 0.047 0.000 1.293 33 F CB -1.095 37.906 39.000 0.001 0.000 1.013 33 F HN 0.153 nan 8.300 nan 0.000 0.486 34 L N -1.429 119.892 121.223 0.165 0.000 2.162 34 L HA -0.106 4.238 4.340 0.007 0.000 0.205 34 L C 2.331 179.160 176.870 -0.067 0.000 1.086 34 L CA 1.006 55.875 54.840 0.049 0.000 0.778 34 L CB -0.604 41.471 42.059 0.027 0.000 0.928 34 L HN 0.009 nan 8.230 nan 0.000 0.446 35 S N -0.670 114.913 115.700 -0.195 0.000 2.406 35 S HA 0.057 4.531 4.470 0.007 0.000 0.224 35 S C 0.404 174.554 174.600 -0.751 0.000 1.030 35 S CA 0.723 58.573 58.200 -0.583 0.000 0.958 35 S CB 0.039 62.658 63.200 -0.969 0.000 0.811 35 S HN 0.209 nan 8.310 nan 0.000 0.489 36 F N 1.498 121.499 119.950 0.086 0.000 2.550 36 F HA 0.371 4.903 4.527 0.008 0.000 0.348 36 F C -2.095 173.784 175.800 0.131 0.000 1.219 36 F CA -2.182 55.874 58.000 0.093 0.000 1.203 36 F CB 1.198 40.248 39.000 0.083 0.000 1.436 36 F HN -0.038 nan 8.300 nan 0.000 0.541 37 P HA -0.166 nan 4.420 nan 0.000 0.225 37 P C 1.625 179.039 177.300 0.190 0.000 1.148 37 P CA 1.438 64.646 63.100 0.181 0.000 0.779 37 P CB -0.196 31.566 31.700 0.103 0.000 0.780 38 T N -2.827 111.849 114.554 0.203 0.000 2.929 38 T HA -0.126 4.229 4.350 0.007 0.000 0.271 38 T C 1.706 176.548 174.700 0.237 0.000 1.085 38 T CA 1.884 64.088 62.100 0.174 0.000 1.125 38 T CB -1.712 67.249 68.868 0.155 0.000 0.874 38 T HN 0.258 nan 8.240 nan 0.000 0.494 39 T N -0.031 114.724 114.554 0.334 0.000 2.995 39 T HA 0.066 4.421 4.350 0.007 0.000 0.269 39 T C 1.759 176.797 174.700 0.562 0.000 1.091 39 T CA 0.525 62.906 62.100 0.467 0.000 1.128 39 T CB -0.443 68.668 68.868 0.405 0.000 0.891 39 T HN 0.476 nan 8.240 nan 0.000 0.492 40 K N 1.440 122.062 120.400 0.371 0.000 2.362 40 K HA -0.047 4.278 4.320 0.007 0.000 0.200 40 K C 2.583 179.272 176.600 0.149 0.000 1.046 40 K CA 1.448 57.853 56.287 0.195 0.000 0.952 40 K CB -0.487 32.014 32.500 0.003 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.547 113.044 114.554 0.062 0.000 2.897 41 T HA -0.178 4.176 4.350 0.007 0.000 0.271 41 T C 1.446 175.977 174.700 -0.282 0.000 1.084 41 T CA 0.986 62.990 62.100 -0.160 0.000 1.123 41 T CB -0.320 68.378 68.868 -0.284 0.000 0.865 41 T HN 0.219 nan 8.240 nan 0.000 0.496 42 Y N -0.158 120.167 120.300 0.042 0.000 2.466 42 Y HA 0.438 4.993 4.550 0.008 0.000 0.272 42 Y C 0.460 176.061 175.900 -0.498 0.000 1.169 42 Y CA -0.928 57.034 58.100 -0.230 0.000 1.285 42 Y CB 0.149 38.396 38.460 -0.356 0.000 1.078 42 Y HN 0.248 nan 8.280 nan 0.000 0.523 43 F N -0.101 119.829 119.950 -0.033 0.000 2.818 43 F HA 0.331 4.863 4.527 0.007 0.000 0.369 43 F C -1.655 174.091 175.800 -0.090 0.000 1.327 43 F CA -2.245 55.608 58.000 -0.245 0.000 1.211 43 F CB 0.356 39.011 39.000 -0.574 0.000 1.036 43 F HN -0.123 nan 8.300 nan 0.000 0.510 44 P HA -0.236 nan 4.420 nan 0.000 0.217 44 P C 1.186 178.611 177.300 0.209 0.000 1.148 44 P CA 1.813 64.995 63.100 0.135 0.000 0.828 44 P CB -0.166 31.579 31.700 0.074 0.000 0.783 45 H N -2.585 116.547 119.070 0.103 0.000 2.547 45 H HA 0.233 4.793 4.556 0.007 0.000 0.266 45 H C 0.496 176.031 175.328 0.345 0.000 0.988 45 H CA -0.572 55.582 56.048 0.177 0.000 1.147 45 H CB -1.313 28.553 29.762 0.172 0.000 1.365 45 H HN 0.160 nan 8.280 nan 0.000 0.589 46 F N 1.142 120.964 119.950 -0.215 0.000 2.440 46 F HA 0.208 4.739 4.527 0.006 0.000 0.328 46 F C 0.268 175.995 175.800 -0.122 0.000 1.070 46 F CA -1.421 56.453 58.000 -0.211 0.000 1.011 46 F CB 1.577 40.438 39.000 -0.231 0.000 1.226 46 F HN -0.012 nan 8.300 nan 0.000 0.491 47 D N 2.575 122.979 120.400 0.006 0.000 2.396 47 D HA 0.203 4.847 4.640 0.007 0.000 0.225 47 D C 0.128 176.414 176.300 -0.023 0.000 1.121 47 D CA -0.029 53.958 54.000 -0.022 0.000 0.853 47 D CB 0.614 41.386 40.800 -0.048 0.000 1.043 47 D HN 0.415 nan 8.370 nan 0.000 0.500 48 L N 2.593 123.785 121.223 -0.051 0.000 2.627 48 L HA 0.096 4.441 4.340 0.007 0.000 0.232 48 L C 0.992 177.851 176.870 -0.017 0.000 1.150 48 L CA -0.271 54.499 54.840 -0.115 0.000 0.917 48 L CB -0.646 41.213 42.059 -0.333 0.000 1.104 48 L HN 0.337 nan 8.230 nan 0.000 0.445 49 S N -1.716 113.987 115.700 0.004 0.000 2.579 49 S HA 0.013 4.487 4.470 0.007 0.000 0.275 49 S C 0.062 174.705 174.600 0.072 0.000 1.345 49 S CA -0.528 57.697 58.200 0.042 0.000 1.031 49 S CB 0.579 63.794 63.200 0.024 0.000 0.892 49 S HN 0.326 nan 8.310 nan 0.000 0.529 50 H N 1.274 120.364 119.070 0.033 0.000 3.070 50 H HA 0.373 4.934 4.556 0.007 0.000 0.313 50 H C 1.562 176.908 175.328 0.031 0.000 0.997 50 H CA 1.445 57.518 56.048 0.041 0.000 1.438 50 H CB -0.364 29.418 29.762 0.033 0.000 1.455 50 H HN 1.240 nan 8.280 nan 0.000 0.575 51 G N 3.499 111.925 108.800 -0.623 0.000 2.143 51 G HA2 -0.307 3.657 3.960 0.007 0.000 0.249 51 G HA3 -0.307 3.657 3.960 0.007 0.000 0.249 51 G C 0.319 175.106 174.900 -0.187 0.000 0.981 51 G CA 0.415 45.232 45.100 -0.471 0.000 0.665 51 G HN 1.105 nan 8.290 nan 0.000 0.528 52 S N -0.310 115.321 115.700 -0.115 0.000 2.549 52 S HA 0.611 5.085 4.470 0.007 0.000 0.286 52 S C 1.705 176.255 174.600 -0.082 0.000 1.314 52 S CA 0.591 58.743 58.200 -0.080 0.000 1.062 52 S CB 1.756 64.919 63.200 -0.062 0.000 0.865 52 S HN 1.739 nan 8.310 nan 0.000 0.498 53 A N 2.770 125.535 122.820 -0.091 0.000 2.015 53 A HA -0.068 4.256 4.320 0.007 0.000 0.219 53 A C 2.301 179.813 177.584 -0.120 0.000 1.163 53 A CA 1.271 53.257 52.037 -0.084 0.000 0.646 53 A CB -0.711 18.245 19.000 -0.074 0.000 0.806 53 A HN 0.940 nan 8.150 nan 0.000 0.448 54 Q N -0.640 119.029 119.800 -0.218 0.000 2.079 54 Q HA -0.098 4.246 4.340 0.007 0.000 0.200 54 Q C 2.113 177.945 176.000 -0.279 0.000 0.974 54 Q CA 1.622 57.145 55.803 -0.467 0.000 0.840 54 Q CB -0.187 28.012 28.738 -0.898 0.000 0.898 54 Q HN 0.505 nan 8.270 nan 0.000 0.430 55 V N 1.020 120.892 119.914 -0.070 0.000 2.358 55 V HA -0.248 3.877 4.120 0.007 0.000 0.246 55 V C 2.063 178.251 176.094 0.157 0.000 1.047 55 V CA 1.630 64.043 62.300 0.189 0.000 1.035 55 V CB -0.378 31.575 31.823 0.217 0.000 0.658 55 V HN 0.277 nan 8.190 nan 0.000 0.452 56 K N 0.200 120.633 120.400 0.056 0.000 2.009 56 K HA -0.148 4.177 4.320 0.007 0.000 0.210 56 K C 2.270 178.909 176.600 0.065 0.000 1.049 56 K CA 1.637 57.950 56.287 0.044 0.000 0.929 56 K CB -0.766 31.734 32.500 -0.000 0.000 0.714 56 K HN 0.545 nan 8.250 nan 0.000 0.440 57 G N 0.232 109.064 108.800 0.054 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 1.327 176.317 174.900 0.150 0.000 1.168 57 G CA 1.448 46.591 45.100 0.073 0.000 0.771 57 G HN 0.381 nan 8.290 nan 0.000 0.551 58 H N 0.820 119.980 119.070 0.152 0.000 2.387 58 H HA 0.013 4.573 4.556 0.006 0.000 0.299 58 H C 2.659 178.105 175.328 0.196 0.000 1.090 58 H CA 1.789 57.996 56.048 0.265 0.000 1.332 58 H CB -0.552 29.520 29.762 0.516 0.000 1.386 58 H HN 0.240 nan 8.280 nan 0.000 0.516 59 G N 0.488 109.348 108.800 0.100 0.000 2.440 59 G HA2 -0.311 3.654 3.960 0.007 0.000 0.218 59 G HA3 -0.311 3.654 3.960 0.007 0.000 0.218 59 G C 1.732 176.641 174.900 0.014 0.000 1.154 59 G CA 0.787 45.908 45.100 0.035 0.000 0.767 59 G HN 0.412 nan 8.290 nan 0.000 0.552 60 K N 0.401 120.820 120.400 0.031 0.000 2.002 60 K HA -0.114 4.210 4.320 0.007 0.000 0.209 60 K C 2.542 179.161 176.600 0.031 0.000 1.048 60 K CA 1.541 57.848 56.287 0.033 0.000 0.930 60 K CB -0.204 32.316 32.500 0.033 0.000 0.714 60 K HN 0.155 nan 8.250 nan 0.000 0.438 61 K N 0.199 120.608 120.400 0.014 0.000 2.034 61 K HA -0.173 4.151 4.320 0.007 0.000 0.214 61 K C 1.991 178.583 176.600 -0.012 0.000 1.051 61 K CA 1.953 58.249 56.287 0.014 0.000 0.931 61 K CB -0.251 32.269 32.500 0.033 0.000 0.715 61 K HN -0.010 nan 8.250 nan 0.000 0.446 62 V N 0.708 120.560 119.914 -0.104 0.000 2.295 62 V HA -0.283 3.841 4.120 0.007 0.000 0.246 62 V C 2.238 178.362 176.094 0.049 0.000 1.049 62 V CA 2.029 64.297 62.300 -0.053 0.000 1.024 62 V CB -0.835 30.913 31.823 -0.123 0.000 0.648 62 V HN 0.455 nan 8.190 nan 0.000 0.447 63 A N 0.164 123.042 122.820 0.097 0.000 1.865 63 A HA -0.305 4.020 4.320 0.007 0.000 0.217 63 A C 1.980 179.703 177.584 0.230 0.000 1.191 63 A CA 2.311 54.491 52.037 0.238 0.000 0.623 63 A CB -0.829 18.297 19.000 0.210 0.000 0.826 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 D N -0.063 120.423 120.400 0.144 0.000 2.133 64 D HA -0.096 4.548 4.640 0.007 0.000 0.195 64 D C 2.190 178.549 176.300 0.098 0.000 0.997 64 D CA 1.690 55.765 54.000 0.125 0.000 0.840 64 D CB -0.441 40.411 40.800 0.085 0.000 0.947 64 D HN 0.451 nan 8.370 nan 0.000 0.452 65 A N 0.294 123.154 122.820 0.066 0.000 1.933 65 A HA -0.100 4.224 4.320 0.007 0.000 0.218 65 A C 2.349 179.933 177.584 -0.001 0.000 1.175 65 A CA 0.807 52.865 52.037 0.035 0.000 0.628 65 A CB -0.673 18.347 19.000 0.033 0.000 0.814 65 A HN 0.219 nan 8.150 nan 0.000 0.444 66 L N -0.771 120.433 121.223 -0.033 0.000 2.046 66 L HA -0.163 4.181 4.340 0.007 0.000 0.208 66 L C 2.809 179.521 176.870 -0.264 0.000 1.077 66 L CA 1.757 56.486 54.840 -0.186 0.000 0.747 66 L CB -0.967 40.892 42.059 -0.333 0.000 0.896 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 T N -0.521 113.967 114.554 -0.110 0.000 2.652 67 T HA -0.241 4.113 4.350 0.007 0.000 0.267 67 T C 1.660 176.394 174.700 0.057 0.000 1.039 67 T CA 2.025 64.145 62.100 0.034 0.000 1.153 67 T CB -0.409 68.635 68.868 0.294 0.000 0.863 67 T HN 0.310 nan 8.240 nan 0.000 0.428 68 N N 1.229 119.987 118.700 0.096 0.000 2.205 68 N HA -0.067 4.678 4.740 0.007 0.000 0.186 68 N C 1.787 177.432 175.510 0.226 0.000 1.015 68 N CA 1.398 54.548 53.050 0.168 0.000 0.862 68 N CB -0.345 38.195 38.487 0.088 0.000 0.986 68 N HN 0.382 nan 8.380 nan 0.000 0.429 69 A N -0.343 122.547 122.820 0.115 0.000 1.929 69 A HA 0.011 4.336 4.320 0.007 0.000 0.216 69 A C 2.343 180.059 177.584 0.220 0.000 1.176 69 A CA 1.240 53.370 52.037 0.154 0.000 0.628 69 A CB -0.654 18.392 19.000 0.076 0.000 0.816 69 A HN 0.174 nan 8.150 nan 0.000 0.444 70 V N 0.025 119.993 119.914 0.090 0.000 2.358 70 V HA -0.231 3.893 4.120 0.007 0.000 0.246 70 V C 3.050 179.124 176.094 -0.033 0.000 1.047 70 V CA 1.827 64.072 62.300 -0.092 0.000 1.035 70 V CB -1.252 30.393 31.823 -0.295 0.000 0.658 70 V HN 0.590 nan 8.190 nan 0.000 0.452 71 A N -0.258 122.564 122.820 0.003 0.000 1.940 71 A HA -0.222 4.102 4.320 0.007 0.000 0.219 71 A C 1.588 178.990 177.584 -0.302 0.000 1.176 71 A CA 1.981 53.952 52.037 -0.111 0.000 0.631 71 A CB -0.607 18.353 19.000 -0.067 0.000 0.814 71 A HN 0.755 nan 8.150 nan 0.000 0.446 72 H N -1.829 117.255 119.070 0.023 0.000 2.490 72 H HA 0.365 4.928 4.556 0.012 0.000 0.285 72 H C 1.014 176.366 175.328 0.040 0.000 1.127 72 H CA 0.006 56.069 56.048 0.025 0.000 0.993 72 H CB 0.167 29.942 29.762 0.021 0.000 1.653 72 H HN 0.128 nan 8.280 nan 0.000 0.557 73 V N 0.196 120.172 119.914 0.103 0.000 2.568 73 V HA -0.245 3.880 4.120 0.007 0.000 0.253 73 V C 1.323 177.471 176.094 0.090 0.000 1.072 73 V CA 2.092 64.464 62.300 0.119 0.000 1.084 73 V CB 0.033 31.883 31.823 0.044 0.000 0.676 73 V HN 0.578 nan 8.190 nan 0.000 0.469 74 D N -0.703 119.735 120.400 0.062 0.000 2.289 74 D HA -0.017 4.627 4.640 0.007 0.000 0.207 74 D C 0.828 177.162 176.300 0.056 0.000 0.966 74 D CA 1.021 55.049 54.000 0.046 0.000 0.868 74 D CB 0.188 41.003 40.800 0.025 0.000 0.943 74 D HN 0.521 nan 8.370 nan 0.000 0.514 75 D N -0.448 120.003 120.400 0.085 0.000 2.992 75 D HA 0.142 4.787 4.640 0.007 0.000 0.372 75 D C 1.450 177.789 176.300 0.065 0.000 1.374 75 D CA -0.110 53.935 54.000 0.074 0.000 0.769 75 D CB 0.057 40.916 40.800 0.099 0.000 1.215 75 D HN -0.166 nan 8.370 nan 0.000 0.473 76 M N 0.103 119.734 119.600 0.052 0.000 2.082 76 M HA -0.085 4.399 4.480 0.007 0.000 0.258 76 M C -0.772 175.514 176.300 -0.023 0.000 1.069 76 M CA 1.892 57.203 55.300 0.018 0.000 1.102 76 M CB -1.248 31.350 32.600 -0.003 0.000 1.336 76 M HN 0.111 nan 8.290 nan 0.000 0.404 77 P HA -0.141 nan 4.420 nan 0.000 0.216 77 P C 0.660 177.942 177.300 -0.031 0.000 1.150 77 P CA 1.540 64.619 63.100 -0.035 0.000 0.843 77 P CB -0.154 31.530 31.700 -0.026 0.000 0.787 78 N N -1.283 117.404 118.700 -0.022 0.000 2.251 78 N HA 0.001 4.746 4.740 0.007 0.000 0.181 78 N C 1.721 177.193 175.510 -0.063 0.000 1.019 78 N CA 0.982 54.016 53.050 -0.028 0.000 0.862 78 N CB -0.656 37.825 38.487 -0.009 0.000 0.992 78 N HN -0.058 nan 8.380 nan 0.000 0.429 79 A N 0.139 122.904 122.820 -0.092 0.000 2.019 79 A HA -0.011 4.314 4.320 0.007 0.000 0.219 79 A C 1.348 178.853 177.584 -0.132 0.000 1.164 79 A CA 1.046 52.959 52.037 -0.207 0.000 0.644 79 A CB -0.378 18.430 19.000 -0.321 0.000 0.805 79 A HN 0.274 nan 8.150 nan 0.000 0.449 80 L N 0.104 121.280 121.223 -0.079 0.000 2.910 80 L HA 0.086 4.431 4.340 0.007 0.000 0.252 80 L C 2.139 178.990 176.870 -0.032 0.000 1.195 80 L CA 0.479 55.287 54.840 -0.055 0.000 1.003 80 L CB 0.011 42.030 42.059 -0.066 0.000 1.328 80 L HN 0.450 nan 8.230 nan 0.000 0.540 81 S N 1.367 117.049 115.700 -0.030 0.000 2.369 81 S HA -0.342 4.133 4.470 0.007 0.000 0.225 81 S C 2.210 176.815 174.600 0.008 0.000 1.043 81 S CA 1.556 59.749 58.200 -0.011 0.000 1.074 81 S CB -0.393 62.802 63.200 -0.009 0.000 0.962 81 S HN 0.417 nan 8.310 nan 0.000 0.433 82 A N 1.578 124.406 122.820 0.014 0.000 1.883 82 A HA 0.050 4.374 4.320 0.007 0.000 0.217 82 A C 2.359 179.978 177.584 0.058 0.000 1.186 82 A CA 1.751 53.807 52.037 0.033 0.000 0.624 82 A CB -0.984 18.032 19.000 0.027 0.000 0.822 82 A HN 0.514 nan 8.150 nan 0.000 0.444 83 L N -0.060 121.205 121.223 0.071 0.000 2.093 83 L HA -0.120 4.224 4.340 0.007 0.000 0.208 83 L C 2.801 179.785 176.870 0.190 0.000 1.085 83 L CA 2.000 56.931 54.840 0.153 0.000 0.755 83 L CB -0.326 41.802 42.059 0.115 0.000 0.904 83 L HN 0.337 nan 8.230 nan 0.000 0.435 84 S N -0.802 114.938 115.700 0.068 0.000 2.382 84 S HA -0.172 4.303 4.470 0.007 0.000 0.228 84 S C 1.530 176.134 174.600 0.006 0.000 1.027 84 S CA 1.161 59.379 58.200 0.030 0.000 0.991 84 S CB -0.327 62.858 63.200 -0.025 0.000 0.823 84 S HN 0.447 nan 8.310 nan 0.000 0.469 85 D N 1.472 121.869 120.400 -0.006 0.000 2.077 85 D HA -0.057 4.587 4.640 0.007 0.000 0.193 85 D C 2.005 178.258 176.300 -0.078 0.000 0.989 85 D CA 0.728 54.693 54.000 -0.059 0.000 0.831 85 D CB -0.668 40.164 40.800 0.055 0.000 0.979 85 D HN 0.213 nan 8.370 nan 0.000 0.449 86 L N 0.808 122.040 121.223 0.015 0.000 1.997 86 L HA -0.267 4.077 4.340 0.007 0.000 0.216 86 L C 2.126 178.939 176.870 -0.094 0.000 1.074 86 L CA 2.079 56.906 54.840 -0.023 0.000 0.763 86 L CB -0.881 41.173 42.059 -0.009 0.000 0.890 86 L HN 0.118 nan 8.230 nan 0.000 0.434 87 H N -0.581 118.488 119.070 -0.001 0.000 2.321 87 H HA 0.002 4.561 4.556 0.005 0.000 0.300 87 H C 2.157 177.395 175.328 -0.151 0.000 1.087 87 H CA 1.734 57.815 56.048 0.055 0.000 1.319 87 H CB -0.524 29.402 29.762 0.275 0.000 1.379 87 H HN 0.543 nan 8.280 nan 0.000 0.501 88 A N 0.253 122.953 122.820 -0.200 0.000 1.930 88 A HA -0.150 4.174 4.320 0.007 0.000 0.217 88 A C 1.395 178.633 177.584 -0.577 0.000 1.175 88 A CA 1.661 53.291 52.037 -0.679 0.000 0.627 88 A CB -0.161 18.467 19.000 -0.621 0.000 0.815 88 A HN 0.470 nan 8.150 nan 0.000 0.443 89 H N -1.759 117.220 119.070 -0.152 0.000 2.750 89 H HA 0.184 4.741 4.556 0.003 0.000 0.263 89 H C 1.699 176.965 175.328 -0.105 0.000 0.964 89 H CA 1.249 57.225 56.048 -0.119 0.000 1.205 89 H CB 0.321 30.041 29.762 -0.070 0.000 1.454 89 H HN 0.684 nan 8.280 nan 0.000 0.503 90 K N 0.844 121.230 120.400 -0.023 0.000 2.344 90 K HA 0.139 4.464 4.320 0.007 0.000 0.229 90 K C 1.732 178.277 176.600 -0.091 0.000 1.112 90 K CA 0.078 56.335 56.287 -0.050 0.000 0.850 90 K CB 0.029 32.500 32.500 -0.049 0.000 1.311 90 K HN -0.046 nan 8.250 nan 0.000 0.448 91 L N 1.120 122.261 121.223 -0.138 0.000 2.017 91 L HA 0.016 4.360 4.340 0.007 0.000 0.208 91 L C 0.673 177.509 176.870 -0.057 0.000 1.073 91 L CA 1.095 55.850 54.840 -0.141 0.000 0.745 91 L CB -0.506 41.383 42.059 -0.282 0.000 0.894 91 L HN 0.331 nan 8.230 nan 0.000 0.432 92 R N -0.316 120.134 120.500 -0.083 0.000 3.322 92 R HA -0.142 4.202 4.340 0.007 0.000 0.253 92 R C -0.590 175.789 176.300 0.131 0.000 0.987 92 R CA -0.162 55.886 56.100 -0.086 0.000 0.666 92 R CB -1.983 28.265 30.300 -0.086 0.000 1.072 92 R HN 0.117 nan 8.270 nan 0.000 0.447 93 V N 0.808 120.825 119.914 0.172 0.000 2.655 93 V HA -0.017 4.107 4.120 0.007 0.000 0.300 93 V C 1.260 177.507 176.094 0.255 0.000 1.044 93 V CA -0.037 62.218 62.300 -0.075 0.000 1.095 93 V CB 1.075 32.684 31.823 -0.357 0.000 0.952 93 V HN 0.220 nan 8.190 nan 0.000 0.485 94 D N 5.558 126.082 120.400 0.207 0.000 2.424 94 D HA 0.066 4.710 4.640 0.007 0.000 0.244 94 D C -1.581 174.846 176.300 0.211 0.000 1.134 94 D CA -1.283 52.876 54.000 0.266 0.000 0.881 94 D CB 1.914 42.861 40.800 0.245 0.000 1.191 94 D HN 0.261 nan 8.370 nan 0.000 0.445 95 P HA -0.165 nan 4.420 nan 0.000 0.217 95 P C 1.507 178.891 177.300 0.141 0.000 1.148 95 P CA 0.602 63.747 63.100 0.074 0.000 0.834 95 P CB 0.287 31.900 31.700 -0.144 0.000 0.783 96 V N -0.515 119.448 119.914 0.081 0.000 2.469 96 V HA -0.265 3.860 4.120 0.007 0.000 0.251 96 V C 1.724 177.826 176.094 0.014 0.000 1.064 96 V CA 2.074 64.397 62.300 0.037 0.000 1.066 96 V CB -1.518 30.322 31.823 0.029 0.000 0.667 96 V HN 0.191 nan 8.190 nan 0.000 0.461 97 N N -0.235 118.470 118.700 0.008 0.000 2.381 97 N HA -0.075 4.669 4.740 0.007 0.000 0.182 97 N C 1.553 176.952 175.510 -0.186 0.000 1.025 97 N CA 1.019 53.999 53.050 -0.117 0.000 0.888 97 N CB -0.292 38.071 38.487 -0.208 0.000 0.965 97 N HN 0.455 nan 8.380 nan 0.000 0.438 98 F N 1.463 121.341 119.950 -0.120 0.000 2.186 98 F HA -0.066 4.465 4.527 0.006 0.000 0.299 98 F C 1.948 177.681 175.800 -0.111 0.000 1.090 98 F CA 0.954 58.880 58.000 -0.125 0.000 1.307 98 F CB -0.081 38.820 39.000 -0.166 0.000 1.019 98 F HN -0.014 nan 8.300 nan 0.000 0.489 99 K N 0.293 120.720 120.400 0.044 0.000 2.148 99 K HA -0.102 4.223 4.320 0.007 0.000 0.204 99 K C 1.867 178.416 176.600 -0.085 0.000 1.050 99 K CA 1.180 57.456 56.287 -0.018 0.000 0.942 99 K CB -0.367 32.105 32.500 -0.046 0.000 0.724 99 K HN 0.332 nan 8.250 nan 0.000 0.446 100 L N 0.828 121.934 121.223 -0.195 0.000 2.095 100 L HA -0.073 4.271 4.340 0.007 0.000 0.204 100 L C 2.451 179.248 176.870 -0.122 0.000 1.080 100 L CA 0.712 55.330 54.840 -0.371 0.000 0.759 100 L CB -0.449 41.222 42.059 -0.647 0.000 0.914 100 L HN 0.176 nan 8.230 nan 0.000 0.439 101 L N -0.577 120.594 121.223 -0.088 0.000 2.093 101 L HA -0.164 4.180 4.340 0.007 0.000 0.208 101 L C 2.671 179.554 176.870 0.022 0.000 1.085 101 L CA 1.167 55.984 54.840 -0.038 0.000 0.755 101 L CB -0.044 41.968 42.059 -0.080 0.000 0.904 101 L HN 0.263 nan 8.230 nan 0.000 0.435 102 S N -1.020 114.703 115.700 0.039 0.000 2.353 102 S HA -0.291 4.184 4.470 0.007 0.000 0.222 102 S C 1.785 176.457 174.600 0.120 0.000 1.035 102 S CA 1.683 59.929 58.200 0.077 0.000 1.025 102 S CB -0.437 62.805 63.200 0.070 0.000 0.902 102 S HN 0.644 nan 8.310 nan 0.000 0.440 103 H N 0.430 119.523 119.070 0.037 0.000 2.319 103 H HA -0.089 4.471 4.556 0.007 0.000 0.299 103 H C 2.075 177.453 175.328 0.083 0.000 1.092 103 H CA 1.952 58.043 56.048 0.073 0.000 1.302 103 H CB -0.692 29.108 29.762 0.065 0.000 1.373 103 H HN 0.374 nan 8.280 nan 0.000 0.497 104 C N 0.056 119.369 119.300 0.021 0.000 2.419 104 C HA -0.036 4.428 4.460 0.007 0.000 0.283 104 C C 2.670 177.622 174.990 -0.064 0.000 1.373 104 C CA 0.447 59.440 59.018 -0.041 0.000 1.781 104 C CB -1.146 26.638 27.740 0.074 0.000 1.886 104 C HN 0.555 nan 8.230 nan 0.000 0.520 105 L N 0.119 121.339 121.223 -0.006 0.000 2.095 105 L HA 0.061 4.406 4.340 0.007 0.000 0.204 105 L C 2.281 179.163 176.870 0.021 0.000 1.080 105 L CA 1.574 56.445 54.840 0.052 0.000 0.759 105 L CB -0.934 41.196 42.059 0.118 0.000 0.914 105 L HN 0.286 nan 8.230 nan 0.000 0.439 106 L N -1.959 119.257 121.223 -0.011 0.000 1.976 106 L HA -0.214 4.130 4.340 0.007 0.000 0.209 106 L C 2.451 179.125 176.870 -0.327 0.000 1.071 106 L CA 1.020 55.825 54.840 -0.058 0.000 0.746 106 L CB -0.747 41.338 42.059 0.043 0.000 0.890 106 L HN 0.020 nan 8.230 nan 0.000 0.432 107 V N -0.176 119.534 119.914 -0.340 0.000 2.278 107 V HA -0.367 3.757 4.120 0.007 0.000 0.251 107 V C 2.579 178.471 176.094 -0.337 0.000 1.062 107 V CA 2.572 64.648 62.300 -0.374 0.000 1.038 107 V CB -0.971 30.641 31.823 -0.352 0.000 0.646 107 V HN 0.528 nan 8.190 nan 0.000 0.447 108 T N 0.052 114.468 114.554 -0.231 0.000 2.746 108 T HA -0.117 4.237 4.350 0.007 0.000 0.267 108 T C 1.862 176.429 174.700 -0.223 0.000 1.039 108 T CA 1.518 63.513 62.100 -0.176 0.000 1.142 108 T CB -0.265 68.552 68.868 -0.085 0.000 0.866 108 T HN 0.304 nan 8.240 nan 0.000 0.444 109 L N 0.650 121.740 121.223 -0.221 0.000 2.027 109 L HA -0.059 4.285 4.340 0.007 0.000 0.206 109 L C 3.111 179.752 176.870 -0.380 0.000 1.074 109 L CA 1.167 55.896 54.840 -0.186 0.000 0.745 109 L CB -0.763 41.314 42.059 0.030 0.000 0.898 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 A N 0.283 122.615 122.820 -0.813 0.000 1.892 110 A HA -0.264 4.060 4.320 0.007 0.000 0.218 110 A C 2.438 179.718 177.584 -0.507 0.000 1.188 110 A CA 2.076 53.473 52.037 -1.067 0.000 0.631 110 A CB -0.795 17.371 19.000 -1.390 0.000 0.822 110 A HN 0.434 nan 8.150 nan 0.000 0.447 111 A N -2.359 120.182 122.820 -0.464 0.000 2.121 111 A HA -0.085 4.240 4.320 0.007 0.000 0.218 111 A C 1.867 179.110 177.584 -0.568 0.000 1.154 111 A CA 1.436 53.193 52.037 -0.466 0.000 0.679 111 A CB -0.566 18.127 19.000 -0.512 0.000 0.795 111 A HN 0.711 nan 8.150 nan 0.000 0.458 112 H N -1.958 116.907 119.070 -0.342 0.000 2.855 112 H HA 0.330 4.890 4.556 0.008 0.000 0.259 112 H C 0.020 175.249 175.328 -0.165 0.000 0.972 112 H CA 0.209 56.068 56.048 -0.315 0.000 1.213 112 H CB 0.528 29.910 29.762 -0.635 0.000 1.451 112 H HN 0.288 nan 8.280 nan 0.000 0.484 113 L N 3.217 124.423 121.223 -0.029 0.000 2.892 113 L HA 0.185 4.530 4.340 0.007 0.000 0.251 113 L C -1.649 175.256 176.870 0.058 0.000 1.339 113 L CA -1.284 53.580 54.840 0.041 0.000 0.900 113 L CB 1.201 43.318 42.059 0.095 0.000 1.246 113 L HN -0.048 nan 8.230 nan 0.000 0.524 114 P HA -0.294 nan 4.420 nan 0.000 0.213 114 P C 1.537 178.884 177.300 0.078 0.000 1.176 114 P CA 2.029 65.148 63.100 0.032 0.000 0.919 114 P CB 0.384 32.078 31.700 -0.008 0.000 0.791 115 A N -0.011 122.843 122.820 0.055 0.000 1.908 115 A HA -0.225 4.099 4.320 0.007 0.000 0.218 115 A C 2.097 179.724 177.584 0.072 0.000 1.181 115 A CA 2.231 54.301 52.037 0.054 0.000 0.627 115 A CB -1.286 17.736 19.000 0.037 0.000 0.818 115 A HN 0.200 nan 8.150 nan 0.000 0.445 116 E N -1.525 118.731 120.200 0.093 0.000 2.299 116 E HA 0.061 4.416 4.350 0.007 0.000 0.193 116 E C 0.523 177.206 176.600 0.137 0.000 0.998 116 E CA 0.098 56.558 56.400 0.101 0.000 0.851 116 E CB -0.189 29.574 29.700 0.105 0.000 0.795 116 E HN 0.561 nan 8.360 nan 0.000 0.492 117 F N 2.529 122.488 119.950 0.015 0.000 2.705 117 F HA 0.079 4.610 4.527 0.006 0.000 0.355 117 F C 0.504 176.327 175.800 0.038 0.000 1.172 117 F CA -0.363 57.646 58.000 0.015 0.000 1.332 117 F CB -0.678 38.306 39.000 -0.027 0.000 1.621 117 F HN -0.190 nan 8.300 nan 0.000 0.605 118 T N -0.422 114.070 114.554 -0.103 0.000 2.766 118 T HA 0.210 4.564 4.350 0.007 0.000 0.295 118 T C -1.466 173.115 174.700 -0.199 0.000 1.024 118 T CA -1.495 60.549 62.100 -0.094 0.000 1.018 118 T CB 1.255 70.097 68.868 -0.043 0.000 1.002 118 T HN 0.065 nan 8.240 nan 0.000 0.532 119 P HA -0.053 nan 4.420 nan 0.000 0.216 119 P C 1.601 178.831 177.300 -0.117 0.000 1.153 119 P CA 1.682 64.726 63.100 -0.094 0.000 0.858 119 P CB -0.307 31.365 31.700 -0.048 0.000 0.789 120 A N -0.892 121.874 122.820 -0.090 0.000 1.929 120 A HA -0.106 4.218 4.320 0.007 0.000 0.216 120 A C 2.285 179.821 177.584 -0.080 0.000 1.176 120 A CA 1.483 53.476 52.037 -0.073 0.000 0.628 120 A CB -1.548 17.424 19.000 -0.047 0.000 0.816 120 A HN 0.040 nan 8.150 nan 0.000 0.444 121 V N -0.591 119.255 119.914 -0.113 0.000 2.453 121 V HA -0.249 3.875 4.120 0.007 0.000 0.247 121 V C 2.346 178.354 176.094 -0.143 0.000 1.048 121 V CA 2.084 64.319 62.300 -0.109 0.000 1.049 121 V CB -1.037 30.732 31.823 -0.090 0.000 0.672 121 V HN 0.852 nan 8.190 nan 0.000 0.457 122 H N 0.406 119.189 119.070 -0.479 0.000 2.321 122 H HA -0.182 4.378 4.556 0.007 0.000 0.300 122 H C 2.286 177.525 175.328 -0.148 0.000 1.087 122 H CA 1.468 57.188 56.048 -0.546 0.000 1.319 122 H CB 0.094 29.427 29.762 -0.715 0.000 1.379 122 H HN 0.405 nan 8.280 nan 0.000 0.501 123 A N 0.227 123.019 122.820 -0.045 0.000 1.883 123 A HA -0.195 4.129 4.320 0.007 0.000 0.217 123 A C 2.595 180.196 177.584 0.028 0.000 1.186 123 A CA 1.943 53.949 52.037 -0.052 0.000 0.624 123 A CB -0.848 18.101 19.000 -0.086 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.132 115.585 115.700 0.028 0.000 2.356 124 S HA -0.090 4.384 4.470 0.007 0.000 0.223 124 S C 1.859 176.533 174.600 0.124 0.000 1.032 124 S CA 1.458 59.690 58.200 0.053 0.000 1.005 124 S CB -0.508 62.701 63.200 0.016 0.000 0.867 124 S HN 0.486 nan 8.310 nan 0.000 0.449 125 L N 1.151 122.463 121.223 0.148 0.000 2.042 125 L HA -0.194 4.150 4.340 0.007 0.000 0.210 125 L C 2.390 179.433 176.870 0.289 0.000 1.076 125 L CA 1.515 56.505 54.840 0.249 0.000 0.749 125 L CB -0.586 41.638 42.059 0.275 0.000 0.893 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 D N 0.079 120.624 120.400 0.242 0.000 2.092 126 D HA -0.210 4.434 4.640 0.007 0.000 0.193 126 D C 2.195 178.577 176.300 0.138 0.000 0.994 126 D CA 1.415 55.537 54.000 0.203 0.000 0.828 126 D CB 0.135 41.050 40.800 0.193 0.000 0.963 126 D HN 0.079 nan 8.370 nan 0.000 0.450 127 K N -0.895 119.578 120.400 0.123 0.000 2.063 127 K HA -0.161 4.163 4.320 0.007 0.000 0.208 127 K C 2.077 178.740 176.600 0.105 0.000 1.048 127 K CA 1.061 57.401 56.287 0.088 0.000 0.928 127 K CB -0.345 32.202 32.500 0.079 0.000 0.713 127 K HN 0.218 nan 8.250 nan 0.000 0.442 128 F N 1.648 121.601 119.950 0.005 0.000 2.102 128 F HA -0.146 4.384 4.527 0.006 0.000 0.298 128 F C 1.731 177.516 175.800 -0.026 0.000 1.105 128 F CA 1.304 59.294 58.000 -0.016 0.000 1.239 128 F CB -0.244 38.747 39.000 -0.016 0.000 0.991 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.063 121.114 121.223 -0.077 0.000 2.093 129 L HA -0.154 4.190 4.340 0.007 0.000 0.208 129 L C 2.812 179.577 176.870 -0.175 0.000 1.085 129 L CA 1.031 55.756 54.840 -0.192 0.000 0.755 129 L CB -1.199 40.869 42.059 0.014 0.000 0.904 129 L HN 0.270 nan 8.230 nan 0.000 0.435 130 A N -0.330 122.439 122.820 -0.086 0.000 1.883 130 A HA -0.219 4.105 4.320 0.007 0.000 0.217 130 A C 2.511 180.004 177.584 -0.152 0.000 1.186 130 A CA 2.255 54.238 52.037 -0.089 0.000 0.624 130 A CB -0.687 18.288 19.000 -0.041 0.000 0.822 130 A HN 0.392 nan 8.150 nan 0.000 0.444 131 S N -0.472 115.129 115.700 -0.165 0.000 2.368 131 S HA -0.130 4.344 4.470 0.007 0.000 0.225 131 S C 1.861 176.304 174.600 -0.261 0.000 1.030 131 S CA 1.384 59.477 58.200 -0.178 0.000 0.999 131 S CB -0.522 62.604 63.200 -0.122 0.000 0.844 131 S HN 0.331 nan 8.310 nan 0.000 0.459 132 V N 1.660 121.341 119.914 -0.389 0.000 2.407 132 V HA -0.161 3.963 4.120 0.007 0.000 0.248 132 V C 2.429 178.328 176.094 -0.325 0.000 1.055 132 V CA 1.830 63.885 62.300 -0.408 0.000 1.049 132 V CB -0.808 30.664 31.823 -0.585 0.000 0.662 132 V HN 0.430 nan 8.190 nan 0.000 0.455 133 S N -0.579 114.942 115.700 -0.299 0.000 2.368 133 S HA -0.185 4.290 4.470 0.007 0.000 0.224 133 S C 2.095 176.402 174.600 -0.488 0.000 1.029 133 S CA 1.866 59.838 58.200 -0.379 0.000 0.988 133 S CB -0.356 62.716 63.200 -0.213 0.000 0.838 133 S HN 0.676 nan 8.310 nan 0.000 0.462 134 T N 2.169 116.524 114.554 -0.332 0.000 2.708 134 T HA -0.071 4.283 4.350 0.007 0.000 0.266 134 T C 1.950 176.479 174.700 -0.284 0.000 1.037 134 T CA 1.297 63.225 62.100 -0.286 0.000 1.146 134 T CB -0.460 68.295 68.868 -0.188 0.000 0.865 134 T HN 0.171 nan 8.240 nan 0.000 0.435 135 V N 1.680 121.441 119.914 -0.254 0.000 2.287 135 V HA -0.122 4.002 4.120 0.007 0.000 0.248 135 V C 2.491 178.442 176.094 -0.239 0.000 1.053 135 V CA 1.492 63.669 62.300 -0.206 0.000 1.027 135 V CB -0.664 31.058 31.823 -0.169 0.000 0.646 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.605 121.621 121.223 -0.346 0.000 2.275 136 L HA -0.097 4.247 4.340 0.007 0.000 0.215 136 L C 2.156 178.775 176.870 -0.418 0.000 1.119 136 L CA 1.942 56.547 54.840 -0.391 0.000 0.790 136 L CB -0.766 40.984 42.059 -0.515 0.000 0.919 136 L HN 0.635 nan 8.230 nan 0.000 0.443 137 T N -5.705 108.505 114.554 -0.574 0.000 3.129 137 T HA 0.056 4.411 4.350 0.007 0.000 0.267 137 T C 1.627 176.140 174.700 -0.313 0.000 1.018 137 T CA 0.346 62.030 62.100 -0.694 0.000 0.903 137 T CB 0.240 68.436 68.868 -1.120 0.000 1.067 137 T HN 0.264 nan 8.240 nan 0.000 0.549 138 S N 1.996 117.589 115.700 -0.177 0.000 2.423 138 S HA 0.040 4.514 4.470 0.007 0.000 0.231 138 S C 1.501 176.102 174.600 0.002 0.000 1.014 138 S CA 0.284 58.430 58.200 -0.090 0.000 0.965 138 S CB -0.445 62.701 63.200 -0.091 0.000 0.785 138 S HN 0.544 nan 8.310 nan 0.000 0.495 139 K N -0.149 120.282 120.400 0.052 0.000 2.493 139 K HA 0.310 4.635 4.320 0.007 0.000 0.207 139 K C 0.372 177.035 176.600 0.105 0.000 1.033 139 K CA -0.246 56.076 56.287 0.060 0.000 1.161 139 K CB -0.070 32.419 32.500 -0.020 0.000 0.873 139 K HN 0.411 nan 8.250 nan 0.000 0.491 140 Y N 1.743 122.002 120.300 -0.067 0.000 2.224 140 Y HA -0.216 4.337 4.550 0.006 0.000 0.289 140 Y C 1.093 177.006 175.900 0.021 0.000 1.146 140 Y CA 0.772 58.850 58.100 -0.035 0.000 1.182 140 Y CB 0.368 38.803 38.460 -0.041 0.000 0.983 140 Y HN 0.150 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.593 120.500 0.156 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535