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 1ydz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKF R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.702 124.944 121.223 0.032 0.000 2.305 2 L HA 0.707 5.046 4.340 -0.002 0.000 0.281 2 L C 1.308 178.194 176.870 0.026 0.000 1.085 2 L CA -0.682 54.184 54.840 0.044 0.000 0.813 2 L CB 1.615 43.721 42.059 0.079 0.000 1.157 2 L HN 1.070 nan 8.230 nan 0.000 0.436 3 S N 3.556 119.267 115.700 0.019 0.000 2.608 3 S HA 0.272 4.741 4.470 -0.002 0.000 0.261 3 S C -1.722 172.882 174.600 0.008 0.000 1.314 3 S CA -1.078 57.127 58.200 0.010 0.000 0.992 3 S CB 0.917 64.119 63.200 0.004 0.000 0.935 3 S HN 0.437 nan 8.310 nan 0.000 0.564 4 P HA -0.099 nan 4.420 nan 0.000 0.216 4 P C 1.574 178.873 177.300 -0.002 0.000 1.153 4 P CA 2.115 65.216 63.100 0.001 0.000 0.858 4 P CB -0.452 31.248 31.700 0.000 0.000 0.789 5 A N 0.093 122.912 122.820 -0.003 0.000 1.877 5 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 5 A C 2.123 179.704 177.584 -0.007 0.000 1.186 5 A CA 2.151 54.184 52.037 -0.006 0.000 0.620 5 A CB -1.527 17.469 19.000 -0.006 0.000 0.822 5 A HN 0.079 nan 8.150 nan 0.000 0.443 6 D N -0.179 120.221 120.400 -0.001 0.000 2.126 6 D HA -0.173 4.466 4.640 -0.002 0.000 0.190 6 D C 1.932 178.226 176.300 -0.010 0.000 1.001 6 D CA 1.512 55.515 54.000 0.005 0.000 0.841 6 D CB -0.278 40.536 40.800 0.024 0.000 0.949 6 D HN 0.447 nan 8.370 nan 0.000 0.446 7 K N -0.116 120.278 120.400 -0.010 0.000 2.044 7 K HA -0.121 4.197 4.320 -0.002 0.000 0.210 7 K C 2.227 178.799 176.600 -0.048 0.000 1.049 7 K CA 1.383 57.651 56.287 -0.031 0.000 0.927 7 K CB -0.370 32.123 32.500 -0.012 0.000 0.713 7 K HN 0.097 nan 8.250 nan 0.000 0.443 8 T N 1.042 115.580 114.554 -0.027 0.000 2.746 8 T HA -0.115 4.233 4.350 -0.002 0.000 0.267 8 T C 1.481 176.168 174.700 -0.021 0.000 1.039 8 T CA 1.639 63.727 62.100 -0.021 0.000 1.142 8 T CB -0.283 68.578 68.868 -0.012 0.000 0.866 8 T HN 0.371 nan 8.240 nan 0.000 0.444 9 N N 0.213 118.900 118.700 -0.022 0.000 2.142 9 N HA -0.051 4.688 4.740 -0.002 0.000 0.186 9 N C 1.877 177.375 175.510 -0.019 0.000 1.023 9 N CA 0.750 53.792 53.050 -0.013 0.000 0.852 9 N CB -0.170 38.311 38.487 -0.011 0.000 0.998 9 N HN 0.100 nan 8.380 nan 0.000 0.424 10 V N 1.866 121.736 119.914 -0.073 0.000 2.287 10 V HA -0.256 3.862 4.120 -0.002 0.000 0.248 10 V C 2.156 178.191 176.094 -0.098 0.000 1.053 10 V CA 1.661 63.858 62.300 -0.172 0.000 1.027 10 V CB -0.408 31.162 31.823 -0.422 0.000 0.646 10 V HN 0.285 nan 8.190 nan 0.000 0.447 11 K N -0.111 120.241 120.400 -0.080 0.000 2.026 11 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 11 K C 2.321 178.942 176.600 0.035 0.000 1.048 11 K CA 1.515 57.791 56.287 -0.019 0.000 0.929 11 K CB -0.431 32.052 32.500 -0.028 0.000 0.713 11 K HN 0.485 nan 8.250 nan 0.000 0.439 12 A N 1.541 124.374 122.820 0.022 0.000 1.858 12 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 12 A C 2.385 180.002 177.584 0.056 0.000 1.190 12 A CA 2.031 54.087 52.037 0.032 0.000 0.617 12 A CB -0.734 18.279 19.000 0.022 0.000 0.827 12 A HN 0.351 nan 8.150 nan 0.000 0.443 13 A N -1.779 121.090 122.820 0.083 0.000 1.873 13 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 13 A C 2.162 179.838 177.584 0.153 0.000 1.186 13 A CA 1.261 53.373 52.037 0.125 0.000 0.616 13 A CB -0.921 18.178 19.000 0.166 0.000 0.823 13 A HN 0.821 nan 8.150 nan 0.000 0.442 14 W N 0.880 122.167 121.300 -0.021 0.000 2.363 14 W HA -0.146 4.513 4.660 -0.001 0.000 0.296 14 W C 2.076 178.589 176.519 -0.009 0.000 1.212 14 W CA 1.422 58.756 57.345 -0.018 0.000 1.260 14 W CB -0.357 29.059 29.460 -0.074 0.000 1.131 14 W HN 0.404 nan 8.180 nan 0.000 0.530 15 G N 1.060 109.902 108.800 0.071 0.000 2.476 15 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 15 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 15 G C 1.601 176.464 174.900 -0.063 0.000 1.164 15 G CA 0.998 46.098 45.100 0.001 0.000 0.768 15 G HN 0.092 nan 8.290 nan 0.000 0.560 16 K N 0.235 120.610 120.400 -0.041 0.000 2.148 16 K HA 0.040 4.359 4.320 -0.002 0.000 0.204 16 K C 2.654 179.199 176.600 -0.091 0.000 1.050 16 K CA 0.651 56.916 56.287 -0.037 0.000 0.942 16 K CB -0.616 31.890 32.500 0.010 0.000 0.724 16 K HN 0.305 nan 8.250 nan 0.000 0.446 17 V N 0.789 120.586 119.914 -0.195 0.000 2.295 17 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 17 V C 2.046 177.894 176.094 -0.410 0.000 1.049 17 V CA 1.868 63.946 62.300 -0.370 0.000 1.024 17 V CB -1.324 30.051 31.823 -0.746 0.000 0.648 17 V HN 0.558 nan 8.190 nan 0.000 0.447 18 G N 0.567 109.112 108.800 -0.426 0.000 2.699 18 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.351 18 G HA3 -0.457 3.502 3.960 -0.002 0.000 0.351 18 G C 1.389 176.081 174.900 -0.347 0.000 1.191 18 G CA 1.585 46.502 45.100 -0.305 0.000 0.953 18 G HN 1.106 nan 8.290 nan 0.000 0.557 19 A N -1.105 121.540 122.820 -0.290 0.000 2.024 19 A HA 0.009 4.327 4.320 -0.002 0.000 0.220 19 A C 1.846 179.078 177.584 -0.588 0.000 1.164 19 A CA 2.176 53.980 52.037 -0.387 0.000 0.643 19 A CB -0.495 18.259 19.000 -0.411 0.000 0.806 19 A HN 0.801 nan 8.150 nan 0.000 0.451 20 H N -1.511 117.234 119.070 -0.541 0.000 2.586 20 H HA 0.370 4.925 4.556 -0.002 0.000 0.273 20 H C 2.173 176.953 175.328 -0.915 0.000 0.997 20 H CA 0.460 56.065 56.048 -0.738 0.000 1.177 20 H CB 0.033 29.153 29.762 -1.070 0.000 1.471 20 H HN 0.543 nan 8.280 nan 0.000 0.538 21 A N 1.388 123.825 122.820 -0.637 0.000 1.903 21 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 21 A C 2.707 180.194 177.584 -0.160 0.000 1.191 21 A CA 1.874 53.640 52.037 -0.452 0.000 0.638 21 A CB -1.203 17.589 19.000 -0.347 0.000 0.823 21 A HN 0.471 nan 8.150 nan 0.000 0.451 22 G N 0.015 108.733 108.800 -0.138 0.000 2.459 22 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G C 1.500 176.387 174.900 -0.020 0.000 1.183 22 G CA 1.301 46.371 45.100 -0.050 0.000 0.776 22 G HN 0.821 nan 8.290 nan 0.000 0.552 23 E N -0.669 119.502 120.200 -0.048 0.000 2.152 23 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 23 E C 2.050 178.734 176.600 0.140 0.000 0.983 23 E CA 0.569 56.991 56.400 0.037 0.000 0.818 23 E CB -0.507 29.222 29.700 0.049 0.000 0.758 23 E HN 0.716 nan 8.360 nan 0.000 0.467 24 Y N 0.876 121.101 120.300 -0.126 0.000 2.220 24 Y HA -0.008 4.541 4.550 -0.002 0.000 0.291 24 Y C 2.753 178.635 175.900 -0.031 0.000 1.129 24 Y CA 0.184 58.195 58.100 -0.149 0.000 1.161 24 Y CB -0.203 38.113 38.460 -0.241 0.000 0.997 24 Y HN 0.219 nan 8.280 nan 0.000 0.522 25 G N 0.520 109.422 108.800 0.171 0.000 2.514 25 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 25 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 25 G C 1.853 176.798 174.900 0.075 0.000 1.198 25 G CA 1.237 46.415 45.100 0.130 0.000 0.780 25 G HN 0.441 nan 8.290 nan 0.000 0.565 26 A N 0.509 123.369 122.820 0.066 0.000 1.933 26 A HA -0.055 4.263 4.320 -0.002 0.000 0.218 26 A C 2.192 179.803 177.584 0.044 0.000 1.175 26 A CA 2.091 54.161 52.037 0.055 0.000 0.628 26 A CB -0.467 18.562 19.000 0.049 0.000 0.814 26 A HN 0.541 nan 8.150 nan 0.000 0.444 27 E N -0.128 120.107 120.200 0.058 0.000 2.150 27 E HA -0.066 4.282 4.350 -0.002 0.000 0.193 27 E C 2.036 178.643 176.600 0.010 0.000 0.985 27 E CA 0.846 57.275 56.400 0.047 0.000 0.814 27 E CB -0.232 29.521 29.700 0.089 0.000 0.752 27 E HN 0.540 nan 8.360 nan 0.000 0.466 28 A N 1.166 123.992 122.820 0.009 0.000 1.902 28 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 28 A C 2.180 179.705 177.584 -0.099 0.000 1.181 28 A CA 0.927 52.947 52.037 -0.029 0.000 0.623 28 A CB -0.587 18.418 19.000 0.009 0.000 0.818 28 A HN 0.324 nan 8.150 nan 0.000 0.443 29 L N -0.992 120.164 121.223 -0.113 0.000 2.046 29 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 29 L C 2.687 179.362 176.870 -0.323 0.000 1.077 29 L CA 1.858 56.525 54.840 -0.290 0.000 0.747 29 L CB -0.378 41.617 42.059 -0.106 0.000 0.896 29 L HN 0.575 nan 8.230 nan 0.000 0.432 30 E N -0.086 120.087 120.200 -0.045 0.000 2.106 30 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 30 E C 2.362 178.973 176.600 0.018 0.000 0.984 30 E CA 0.664 57.112 56.400 0.080 0.000 0.806 30 E CB 0.179 29.919 29.700 0.068 0.000 0.750 30 E HN 0.336 nan 8.360 nan 0.000 0.458 31 R N 0.131 120.605 120.500 -0.043 0.000 2.083 31 R HA -0.184 4.154 4.340 -0.002 0.000 0.237 31 R C 2.516 178.774 176.300 -0.070 0.000 1.137 31 R CA 1.759 57.825 56.100 -0.056 0.000 0.951 31 R CB -0.465 29.794 30.300 -0.069 0.000 0.851 31 R HN 0.324 nan 8.270 nan 0.000 0.434 32 M N 0.181 119.709 119.600 -0.121 0.000 2.065 32 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 32 M C 1.751 178.035 176.300 -0.027 0.000 1.071 32 M CA 1.967 57.207 55.300 -0.099 0.000 1.109 32 M CB -0.178 32.213 32.600 -0.349 0.000 1.313 32 M HN -0.016 nan 8.290 nan 0.000 0.408 33 F N 0.317 120.304 119.950 0.063 0.000 2.171 33 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 33 F C 2.197 178.015 175.800 0.030 0.000 1.090 33 F CA 1.211 59.241 58.000 0.050 0.000 1.293 33 F CB -0.999 38.002 39.000 0.002 0.000 1.013 33 F HN 0.188 nan 8.300 nan 0.000 0.486 34 L N -1.587 119.733 121.223 0.163 0.000 2.131 34 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 34 L C 2.308 179.147 176.870 -0.052 0.000 1.087 34 L CA 1.114 55.989 54.840 0.058 0.000 0.767 34 L CB -0.385 41.698 42.059 0.040 0.000 0.917 34 L HN 0.061 nan 8.230 nan 0.000 0.441 35 S N -1.288 114.309 115.700 -0.172 0.000 2.470 35 S HA 0.141 4.610 4.470 -0.002 0.000 0.222 35 S C 0.116 174.312 174.600 -0.673 0.000 1.024 35 S CA 0.251 58.141 58.200 -0.518 0.000 0.931 35 S CB 0.233 62.960 63.200 -0.788 0.000 0.791 35 S HN 0.207 nan 8.310 nan 0.000 0.513 36 F N 1.300 121.299 119.950 0.082 0.000 2.959 36 F HA 0.350 4.876 4.527 -0.002 0.000 0.379 36 F C -2.211 173.676 175.800 0.144 0.000 1.215 36 F CA -1.736 56.320 58.000 0.093 0.000 1.190 36 F CB 1.647 40.692 39.000 0.075 0.000 1.574 36 F HN -0.064 nan 8.300 nan 0.000 0.575 37 P HA -0.094 nan 4.420 nan 0.000 0.234 37 P C 1.352 178.789 177.300 0.229 0.000 1.167 37 P CA 1.089 64.329 63.100 0.233 0.000 0.763 37 P CB -0.095 31.691 31.700 0.143 0.000 0.835 38 T N -3.379 111.317 114.554 0.236 0.000 3.023 38 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 38 T C 1.790 176.652 174.700 0.269 0.000 1.093 38 T CA 1.617 63.834 62.100 0.195 0.000 1.129 38 T CB -1.634 67.333 68.868 0.166 0.000 0.899 38 T HN 0.202 nan 8.240 nan 0.000 0.491 39 T N -0.057 114.714 114.554 0.362 0.000 2.977 39 T HA 0.036 4.384 4.350 -0.002 0.000 0.271 39 T C 1.836 176.927 174.700 0.652 0.000 1.105 39 T CA 0.769 63.162 62.100 0.488 0.000 1.116 39 T CB -0.514 68.571 68.868 0.362 0.000 0.878 39 T HN 0.384 nan 8.240 nan 0.000 0.509 40 K N 1.065 121.764 120.400 0.499 0.000 2.280 40 K HA -0.081 4.238 4.320 -0.002 0.000 0.202 40 K C 2.535 179.255 176.600 0.201 0.000 1.047 40 K CA 1.603 58.059 56.287 0.281 0.000 0.942 40 K CB -0.380 32.175 32.500 0.092 0.000 0.739 40 K HN 0.710 nan 8.250 nan 0.000 0.457 41 T N -1.869 112.773 114.554 0.146 0.000 2.929 41 T HA -0.158 4.191 4.350 -0.002 0.000 0.271 41 T C 1.483 176.106 174.700 -0.128 0.000 1.085 41 T CA 0.996 63.067 62.100 -0.049 0.000 1.125 41 T CB -0.329 68.409 68.868 -0.216 0.000 0.874 41 T HN 0.212 nan 8.240 nan 0.000 0.494 42 Y N 0.046 120.361 120.300 0.024 0.000 2.523 42 Y HA 0.402 4.951 4.550 -0.002 0.000 0.279 42 Y C 0.479 176.121 175.900 -0.431 0.000 1.139 42 Y CA -0.657 57.319 58.100 -0.207 0.000 1.296 42 Y CB 0.109 38.405 38.460 -0.273 0.000 1.045 42 Y HN 0.219 nan 8.280 nan 0.000 0.538 43 F N 0.431 120.364 119.950 -0.028 0.000 2.679 43 F HA 0.346 4.872 4.527 -0.002 0.000 0.354 43 F C -1.804 173.897 175.800 -0.165 0.000 1.423 43 F CA -2.501 55.308 58.000 -0.318 0.000 1.141 43 F CB 0.470 38.990 39.000 -0.800 0.000 1.168 43 F HN -0.119 nan 8.300 nan 0.000 0.530 44 P HA -0.183 nan 4.420 nan 0.000 0.223 44 P C 0.944 178.362 177.300 0.198 0.000 1.151 44 P CA 1.543 64.728 63.100 0.142 0.000 0.787 44 P CB -0.120 31.641 31.700 0.102 0.000 0.788 45 H N -2.850 116.309 119.070 0.148 0.000 2.538 45 H HA 0.290 4.845 4.556 -0.002 0.000 0.286 45 H C -0.322 175.205 175.328 0.332 0.000 1.035 45 H CA -0.753 55.410 56.048 0.192 0.000 1.169 45 H CB -0.894 28.976 29.762 0.180 0.000 1.417 45 H HN 0.008 nan 8.280 nan 0.000 0.567 46 F N 1.638 121.399 119.950 -0.315 0.000 2.507 46 F HA 0.244 4.770 4.527 -0.002 0.000 0.327 46 F C 0.115 175.812 175.800 -0.172 0.000 1.068 46 F CA -1.722 56.104 58.000 -0.289 0.000 0.965 46 F CB 1.771 40.574 39.000 -0.329 0.000 1.192 46 F HN 0.003 nan 8.300 nan 0.000 0.476 47 D N 3.007 123.365 120.400 -0.071 0.000 2.365 47 D HA 0.205 4.843 4.640 -0.002 0.000 0.237 47 D C 0.107 176.375 176.300 -0.053 0.000 1.190 47 D CA 0.205 54.167 54.000 -0.064 0.000 0.867 47 D CB 0.404 41.152 40.800 -0.086 0.000 1.050 47 D HN 0.500 nan 8.370 nan 0.000 0.491 48 L N 2.705 123.891 121.223 -0.062 0.000 2.700 48 L HA 0.121 4.459 4.340 -0.002 0.000 0.234 48 L C 0.958 177.802 176.870 -0.043 0.000 1.156 48 L CA -0.359 54.416 54.840 -0.108 0.000 0.946 48 L CB -0.367 41.523 42.059 -0.282 0.000 1.216 48 L HN 0.332 nan 8.230 nan 0.000 0.493 49 S N -1.726 113.964 115.700 -0.017 0.000 2.579 49 S HA -0.005 4.464 4.470 -0.002 0.000 0.275 49 S C 0.127 174.752 174.600 0.042 0.000 1.345 49 S CA -0.419 57.795 58.200 0.024 0.000 1.031 49 S CB 0.405 63.618 63.200 0.022 0.000 0.892 49 S HN 0.349 nan 8.310 nan 0.000 0.529 50 H N 1.420 120.497 119.070 0.012 0.000 3.216 50 H HA 0.325 4.879 4.556 -0.002 0.000 0.283 50 H C 1.572 176.911 175.328 0.017 0.000 0.921 50 H CA 1.694 57.754 56.048 0.020 0.000 1.419 50 H CB -0.621 29.150 29.762 0.015 0.000 1.460 50 H HN 1.283 nan 8.280 nan 0.000 0.553 51 G N 3.552 112.056 108.800 -0.494 0.000 2.182 51 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.248 51 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.248 51 G C 0.336 175.171 174.900 -0.109 0.000 1.042 51 G CA 0.344 45.273 45.100 -0.285 0.000 0.775 51 G HN 0.853 nan 8.290 nan 0.000 0.501 52 S N -0.286 115.360 115.700 -0.091 0.000 2.537 52 S HA 0.525 4.993 4.470 -0.002 0.000 0.286 52 S C 1.803 176.369 174.600 -0.057 0.000 1.299 52 S CA 0.788 58.953 58.200 -0.059 0.000 1.067 52 S CB 0.827 63.997 63.200 -0.049 0.000 0.864 52 S HN 1.628 nan 8.310 nan 0.000 0.494 53 A N 4.308 127.089 122.820 -0.065 0.000 2.066 53 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 53 A C 2.085 179.617 177.584 -0.086 0.000 1.157 53 A CA 1.022 53.023 52.037 -0.059 0.000 0.670 53 A CB -0.422 18.546 19.000 -0.053 0.000 0.804 53 A HN 0.921 nan 8.150 nan 0.000 0.453 54 Q N -0.535 119.169 119.800 -0.161 0.000 2.083 54 Q HA -0.090 4.248 4.340 -0.002 0.000 0.198 54 Q C 2.058 177.975 176.000 -0.138 0.000 0.969 54 Q CA 1.633 57.233 55.803 -0.339 0.000 0.838 54 Q CB -0.132 28.192 28.738 -0.690 0.000 0.900 54 Q HN 0.483 nan 8.270 nan 0.000 0.436 55 V N 1.188 121.103 119.914 0.002 0.000 2.307 55 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 55 V C 2.081 178.266 176.094 0.152 0.000 1.045 55 V CA 1.703 64.110 62.300 0.178 0.000 1.024 55 V CB -0.428 31.480 31.823 0.142 0.000 0.651 55 V HN 0.280 nan 8.190 nan 0.000 0.449 56 K N 0.275 120.713 120.400 0.063 0.000 2.097 56 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 56 K C 2.266 178.903 176.600 0.061 0.000 1.050 56 K CA 1.384 57.699 56.287 0.045 0.000 0.938 56 K CB -0.611 31.895 32.500 0.009 0.000 0.718 56 K HN 0.556 nan 8.250 nan 0.000 0.442 57 G N 0.565 109.404 108.800 0.066 0.000 2.421 57 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.216 57 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.216 57 G C 1.362 176.354 174.900 0.154 0.000 1.171 57 G CA 1.081 46.229 45.100 0.080 0.000 0.775 57 G HN 0.318 nan 8.290 nan 0.000 0.543 58 H N 0.784 119.944 119.070 0.149 0.000 2.321 58 H HA 0.003 4.557 4.556 -0.002 0.000 0.300 58 H C 2.755 178.196 175.328 0.187 0.000 1.087 58 H CA 1.818 58.020 56.048 0.256 0.000 1.319 58 H CB -0.638 29.408 29.762 0.473 0.000 1.379 58 H HN 0.237 nan 8.280 nan 0.000 0.501 59 G N 0.100 108.931 108.800 0.051 0.000 2.450 59 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.220 59 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.220 59 G C 1.761 176.656 174.900 -0.008 0.000 1.130 59 G CA 0.897 45.996 45.100 -0.003 0.000 0.760 59 G HN 0.407 nan 8.290 nan 0.000 0.557 60 K N 0.459 120.865 120.400 0.009 0.000 2.026 60 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 60 K C 2.541 179.156 176.600 0.025 0.000 1.048 60 K CA 1.283 57.583 56.287 0.021 0.000 0.929 60 K CB -0.120 32.395 32.500 0.024 0.000 0.713 60 K HN 0.190 nan 8.250 nan 0.000 0.439 61 K N 0.076 120.475 120.400 -0.002 0.000 2.063 61 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 61 K C 2.012 178.618 176.600 0.010 0.000 1.048 61 K CA 1.536 57.832 56.287 0.014 0.000 0.928 61 K CB -0.102 32.424 32.500 0.043 0.000 0.713 61 K HN 0.021 nan 8.250 nan 0.000 0.442 62 V N 1.365 121.243 119.914 -0.061 0.000 2.307 62 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 62 V C 2.409 178.556 176.094 0.088 0.000 1.045 62 V CA 1.987 64.284 62.300 -0.006 0.000 1.024 62 V CB -0.689 31.095 31.823 -0.066 0.000 0.651 62 V HN 0.334 nan 8.190 nan 0.000 0.449 63 A N -0.203 122.703 122.820 0.144 0.000 1.969 63 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 63 A C 1.948 179.715 177.584 0.305 0.000 1.169 63 A CA 1.869 54.103 52.037 0.329 0.000 0.635 63 A CB -0.617 18.594 19.000 0.351 0.000 0.810 63 A HN 0.516 nan 8.150 nan 0.000 0.445 64 D N 0.272 120.779 120.400 0.179 0.000 2.104 64 D HA -0.114 4.525 4.640 -0.002 0.000 0.194 64 D C 2.258 178.637 176.300 0.131 0.000 0.994 64 D CA 1.663 55.754 54.000 0.151 0.000 0.830 64 D CB -0.417 40.443 40.800 0.101 0.000 0.959 64 D HN 0.412 nan 8.370 nan 0.000 0.452 65 A N 0.541 123.419 122.820 0.097 0.000 1.883 65 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 65 A C 2.415 180.014 177.584 0.026 0.000 1.186 65 A CA 1.152 53.228 52.037 0.065 0.000 0.624 65 A CB -0.833 18.202 19.000 0.059 0.000 0.822 65 A HN 0.246 nan 8.150 nan 0.000 0.444 66 L N -1.016 120.196 121.223 -0.018 0.000 2.046 66 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 66 L C 2.777 179.473 176.870 -0.290 0.000 1.077 66 L CA 1.831 56.545 54.840 -0.210 0.000 0.747 66 L CB -1.186 40.615 42.059 -0.429 0.000 0.896 66 L HN 0.330 nan 8.230 nan 0.000 0.432 67 T N -0.518 114.015 114.554 -0.036 0.000 2.788 67 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 67 T C 1.679 176.430 174.700 0.084 0.000 1.044 67 T CA 1.919 64.123 62.100 0.173 0.000 1.139 67 T CB -0.319 68.825 68.868 0.460 0.000 0.867 67 T HN 0.345 nan 8.240 nan 0.000 0.454 68 N N 0.893 119.651 118.700 0.096 0.000 2.300 68 N HA 0.069 4.808 4.740 -0.002 0.000 0.179 68 N C 1.813 177.417 175.510 0.156 0.000 1.016 68 N CA 1.042 54.176 53.050 0.139 0.000 0.876 68 N CB -0.245 38.328 38.487 0.144 0.000 0.979 68 N HN 0.307 nan 8.380 nan 0.000 0.432 69 A N -0.171 122.706 122.820 0.095 0.000 1.968 69 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 69 A C 2.278 179.969 177.584 0.179 0.000 1.169 69 A CA 0.939 53.053 52.037 0.129 0.000 0.638 69 A CB -0.675 18.352 19.000 0.046 0.000 0.812 69 A HN 0.181 nan 8.150 nan 0.000 0.446 70 V N -0.099 119.857 119.914 0.070 0.000 2.343 70 V HA -0.251 3.867 4.120 -0.002 0.000 0.247 70 V C 2.984 179.041 176.094 -0.061 0.000 1.051 70 V CA 1.933 64.177 62.300 -0.092 0.000 1.036 70 V CB -0.919 30.724 31.823 -0.299 0.000 0.654 70 V HN 0.594 nan 8.190 nan 0.000 0.451 71 A N -1.881 120.901 122.820 -0.064 0.000 2.067 71 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 71 A C 1.591 178.889 177.584 -0.476 0.000 1.158 71 A CA 1.165 53.078 52.037 -0.207 0.000 0.661 71 A CB -0.378 18.509 19.000 -0.189 0.000 0.801 71 A HN 0.698 nan 8.150 nan 0.000 0.452 72 H N -1.483 117.609 119.070 0.037 0.000 2.505 72 H HA 0.202 4.756 4.556 -0.003 0.000 0.260 72 H C 1.275 176.630 175.328 0.046 0.000 1.168 72 H CA -0.061 56.008 56.048 0.035 0.000 0.945 72 H CB 0.339 30.118 29.762 0.028 0.000 1.800 72 H HN 0.187 nan 8.280 nan 0.000 0.586 73 V N 0.607 120.576 119.914 0.091 0.000 2.527 73 V HA -0.225 3.894 4.120 -0.002 0.000 0.255 73 V C 1.325 177.472 176.094 0.088 0.000 1.081 73 V CA 2.109 64.472 62.300 0.105 0.000 1.092 73 V CB 0.096 31.945 31.823 0.042 0.000 0.673 73 V HN 0.444 nan 8.190 nan 0.000 0.470 74 D N -1.144 119.301 120.400 0.075 0.000 2.349 74 D HA 0.075 4.714 4.640 -0.002 0.000 0.214 74 D C 0.400 176.742 176.300 0.070 0.000 1.063 74 D CA 0.510 54.547 54.000 0.062 0.000 0.847 74 D CB 0.518 41.347 40.800 0.048 0.000 0.933 74 D HN 0.532 nan 8.370 nan 0.000 0.513 75 D N -0.193 120.265 120.400 0.097 0.000 3.404 75 D HA 0.121 4.760 4.640 -0.002 0.000 0.329 75 D C 1.356 177.689 176.300 0.054 0.000 1.421 75 D CA -0.077 53.964 54.000 0.068 0.000 0.742 75 D CB 0.044 40.887 40.800 0.072 0.000 1.290 75 D HN -0.207 nan 8.370 nan 0.000 0.600 76 M N 0.115 119.745 119.600 0.050 0.000 2.065 76 M HA -0.043 4.436 4.480 -0.002 0.000 0.259 76 M C -0.812 175.477 176.300 -0.018 0.000 1.069 76 M CA 1.923 57.235 55.300 0.021 0.000 1.110 76 M CB -1.045 31.553 32.600 -0.003 0.000 1.328 76 M HN 0.132 nan 8.290 nan 0.000 0.405 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.802 178.084 177.300 -0.031 0.000 1.150 77 P CA 1.311 64.389 63.100 -0.037 0.000 0.843 77 P CB -0.225 31.455 31.700 -0.033 0.000 0.787 78 N N -0.787 117.896 118.700 -0.028 0.000 2.197 78 N HA -0.023 4.716 4.740 -0.002 0.000 0.184 78 N C 1.786 177.261 175.510 -0.058 0.000 1.030 78 N CA 1.359 54.386 53.050 -0.037 0.000 0.851 78 N CB -0.849 37.617 38.487 -0.036 0.000 1.003 78 N HN 0.003 nan 8.380 nan 0.000 0.430 79 A N 1.485 124.259 122.820 -0.078 0.000 1.940 79 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 79 A C 2.042 179.598 177.584 -0.048 0.000 1.176 79 A CA 1.005 52.973 52.037 -0.115 0.000 0.631 79 A CB -0.534 18.397 19.000 -0.115 0.000 0.814 79 A HN 0.221 nan 8.150 nan 0.000 0.446 80 L N -0.529 120.677 121.223 -0.029 0.000 2.592 80 L HA 0.028 4.367 4.340 -0.002 0.000 0.227 80 L C 2.408 179.271 176.870 -0.011 0.000 1.127 80 L CA 0.731 55.560 54.840 -0.018 0.000 0.884 80 L CB -0.451 41.586 42.059 -0.038 0.000 1.065 80 L HN 0.492 nan 8.230 nan 0.000 0.457 81 S N 1.152 116.842 115.700 -0.016 0.000 2.381 81 S HA -0.316 4.152 4.470 -0.002 0.000 0.230 81 S C 2.224 176.832 174.600 0.014 0.000 1.052 81 S CA 1.826 60.022 58.200 -0.006 0.000 1.068 81 S CB 0.050 63.246 63.200 -0.008 0.000 0.918 81 S HN 0.531 nan 8.310 nan 0.000 0.448 82 A N 1.213 124.044 122.820 0.019 0.000 1.859 82 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 82 A C 2.171 179.792 177.584 0.061 0.000 1.209 82 A CA 2.037 54.096 52.037 0.037 0.000 0.639 82 A CB -1.202 17.820 19.000 0.036 0.000 0.835 82 A HN 0.545 nan 8.150 nan 0.000 0.450 83 L N -0.413 120.858 121.223 0.079 0.000 2.141 83 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 83 L C 2.768 179.751 176.870 0.188 0.000 1.094 83 L CA 2.189 57.121 54.840 0.153 0.000 0.763 83 L CB -0.665 41.480 42.059 0.143 0.000 0.908 83 L HN 0.430 nan 8.230 nan 0.000 0.437 84 S N -1.040 114.705 115.700 0.075 0.000 2.368 84 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 84 S C 1.733 176.335 174.600 0.002 0.000 1.030 84 S CA 1.421 59.635 58.200 0.023 0.000 0.999 84 S CB -0.259 62.921 63.200 -0.033 0.000 0.844 84 S HN 0.495 nan 8.310 nan 0.000 0.459 85 D N 1.082 121.483 120.400 0.002 0.000 2.104 85 D HA -0.103 4.536 4.640 -0.002 0.000 0.194 85 D C 1.982 178.262 176.300 -0.034 0.000 0.994 85 D CA 1.154 55.136 54.000 -0.031 0.000 0.830 85 D CB -0.607 40.236 40.800 0.071 0.000 0.959 85 D HN 0.365 nan 8.370 nan 0.000 0.452 86 L N 1.121 122.367 121.223 0.037 0.000 1.956 86 L HA -0.229 4.110 4.340 -0.002 0.000 0.216 86 L C 2.021 178.865 176.870 -0.044 0.000 1.073 86 L CA 2.062 56.902 54.840 -0.001 0.000 0.762 86 L CB -1.238 40.811 42.059 -0.017 0.000 0.889 86 L HN 0.075 nan 8.230 nan 0.000 0.433 87 H N -0.697 118.387 119.070 0.022 0.000 2.457 87 H HA 0.110 4.665 4.556 -0.002 0.000 0.294 87 H C 2.028 177.378 175.328 0.037 0.000 1.064 87 H CA 1.301 57.394 56.048 0.075 0.000 1.330 87 H CB -0.211 29.673 29.762 0.203 0.000 1.395 87 H HN 0.551 nan 8.280 nan 0.000 0.541 88 A N -0.443 122.378 122.820 0.002 0.000 1.943 88 A HA -0.023 4.296 4.320 -0.002 0.000 0.213 88 A C 1.378 178.743 177.584 -0.364 0.000 1.181 88 A CA 0.971 52.874 52.037 -0.224 0.000 0.653 88 A CB -0.108 18.693 19.000 -0.332 0.000 0.833 88 A HN 0.506 nan 8.150 nan 0.000 0.451 89 H N -1.929 117.106 119.070 -0.058 0.000 2.681 89 H HA 0.221 4.776 4.556 -0.002 0.000 0.268 89 H C 1.912 177.195 175.328 -0.074 0.000 0.967 89 H CA 0.916 56.915 56.048 -0.081 0.000 1.233 89 H CB 0.564 30.294 29.762 -0.052 0.000 1.445 89 H HN 0.437 nan 8.280 nan 0.000 0.494 90 K N 1.096 121.511 120.400 0.025 0.000 2.218 90 K HA 0.087 4.405 4.320 -0.002 0.000 0.214 90 K C 1.684 178.261 176.600 -0.039 0.000 1.033 90 K CA 0.227 56.506 56.287 -0.012 0.000 0.949 90 K CB 0.127 32.611 32.500 -0.028 0.000 0.993 90 K HN 0.064 nan 8.250 nan 0.000 0.464 91 L N 0.983 122.167 121.223 -0.065 0.000 2.042 91 L HA -0.057 4.281 4.340 -0.002 0.000 0.210 91 L C 0.734 177.630 176.870 0.044 0.000 1.076 91 L CA 1.082 55.889 54.840 -0.055 0.000 0.749 91 L CB -0.391 41.571 42.059 -0.162 0.000 0.893 91 L HN 0.350 nan 8.230 nan 0.000 0.432 92 R N -0.523 119.997 120.500 0.033 0.000 3.205 92 R HA -0.141 4.197 4.340 -0.002 0.000 0.249 92 R C -0.924 175.546 176.300 0.283 0.000 0.937 92 R CA -0.127 55.988 56.100 0.025 0.000 0.641 92 R CB -1.478 28.785 30.300 -0.061 0.000 1.114 92 R HN 0.043 nan 8.270 nan 0.000 0.451 93 V N 1.488 121.601 119.914 0.332 0.000 2.408 93 V HA 0.035 4.154 4.120 -0.002 0.000 0.267 93 V C 0.973 177.312 176.094 0.409 0.000 1.047 93 V CA -0.294 62.089 62.300 0.138 0.000 0.937 93 V CB 1.294 33.048 31.823 -0.116 0.000 0.999 93 V HN 0.281 nan 8.190 nan 0.000 0.472 94 D N 7.282 127.866 120.400 0.307 0.000 2.533 94 D HA 0.011 4.650 4.640 -0.002 0.000 0.236 94 D C -1.474 174.883 176.300 0.096 0.000 1.137 94 D CA -0.975 53.147 54.000 0.202 0.000 0.867 94 D CB 1.871 42.814 40.800 0.238 0.000 1.170 94 D HN 0.289 nan 8.370 nan 0.000 0.474 95 P HA -0.181 nan 4.420 nan 0.000 0.217 95 P C 1.575 178.933 177.300 0.098 0.000 1.148 95 P CA 0.912 63.971 63.100 -0.068 0.000 0.828 95 P CB 0.094 31.574 31.700 -0.366 0.000 0.783 96 V N -1.685 118.239 119.914 0.016 0.000 2.324 96 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 96 V C 1.788 177.870 176.094 -0.019 0.000 1.060 96 V CA 2.321 64.616 62.300 -0.008 0.000 1.042 96 V CB -2.156 29.658 31.823 -0.015 0.000 0.650 96 V HN 0.076 nan 8.190 nan 0.000 0.450 97 N N 0.430 119.119 118.700 -0.018 0.000 2.137 97 N HA -0.128 4.611 4.740 -0.002 0.000 0.190 97 N C 1.590 176.971 175.510 -0.215 0.000 1.017 97 N CA 1.832 54.799 53.050 -0.139 0.000 0.859 97 N CB -0.427 37.931 38.487 -0.215 0.000 1.002 97 N HN 0.513 nan 8.380 nan 0.000 0.428 98 F N 1.217 121.088 119.950 -0.132 0.000 2.134 98 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 98 F C 2.270 178.008 175.800 -0.103 0.000 1.097 98 F CA 1.176 59.100 58.000 -0.126 0.000 1.264 98 F CB -0.193 38.713 39.000 -0.156 0.000 1.001 98 F HN 0.079 nan 8.300 nan 0.000 0.479 99 K N 0.423 120.864 120.400 0.069 0.000 2.288 99 K HA -0.054 4.265 4.320 -0.002 0.000 0.201 99 K C 1.617 178.196 176.600 -0.036 0.000 1.048 99 K CA 1.267 57.559 56.287 0.009 0.000 0.956 99 K CB -0.533 31.952 32.500 -0.024 0.000 0.746 99 K HN 0.297 nan 8.250 nan 0.000 0.461 100 L N 0.241 121.389 121.223 -0.126 0.000 2.072 100 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 100 L C 2.326 179.184 176.870 -0.019 0.000 1.079 100 L CA 0.572 55.271 54.840 -0.235 0.000 0.752 100 L CB -0.388 41.421 42.059 -0.416 0.000 0.906 100 L HN 0.247 nan 8.230 nan 0.000 0.436 101 L N -0.803 120.390 121.223 -0.050 0.000 2.131 101 L HA -0.065 4.274 4.340 -0.002 0.000 0.206 101 L C 2.529 179.411 176.870 0.020 0.000 1.087 101 L CA 1.530 56.348 54.840 -0.036 0.000 0.767 101 L CB -0.352 41.636 42.059 -0.119 0.000 0.917 101 L HN 0.063 nan 8.230 nan 0.000 0.441 102 S N -1.100 114.628 115.700 0.047 0.000 2.368 102 S HA -0.265 4.204 4.470 -0.002 0.000 0.225 102 S C 1.869 176.538 174.600 0.115 0.000 1.030 102 S CA 1.342 59.591 58.200 0.082 0.000 0.999 102 S CB -0.759 62.492 63.200 0.085 0.000 0.844 102 S HN 0.711 nan 8.310 nan 0.000 0.459 103 H N 1.374 120.477 119.070 0.055 0.000 2.252 103 H HA -0.163 4.392 4.556 -0.002 0.000 0.292 103 H C 2.162 177.546 175.328 0.094 0.000 1.082 103 H CA 1.950 58.051 56.048 0.088 0.000 1.229 103 H CB -1.012 28.809 29.762 0.099 0.000 1.353 103 H HN 0.400 nan 8.280 nan 0.000 0.488 104 C N -0.092 119.140 119.300 -0.113 0.000 2.435 104 C HA -0.042 4.417 4.460 -0.002 0.000 0.279 104 C C 2.906 177.826 174.990 -0.116 0.000 1.321 104 C CA 0.693 59.613 59.018 -0.164 0.000 1.752 104 C CB -1.251 26.474 27.740 -0.025 0.000 1.959 104 C HN 0.575 nan 8.230 nan 0.000 0.500 105 L N 0.307 121.511 121.223 -0.031 0.000 2.093 105 L HA -0.032 4.306 4.340 -0.002 0.000 0.208 105 L C 2.297 179.178 176.870 0.019 0.000 1.085 105 L CA 1.594 56.457 54.840 0.038 0.000 0.755 105 L CB -0.732 41.388 42.059 0.101 0.000 0.904 105 L HN 0.293 nan 8.230 nan 0.000 0.435 106 L N -1.728 119.496 121.223 0.002 0.000 2.046 106 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 106 L C 2.412 179.144 176.870 -0.230 0.000 1.077 106 L CA 1.191 56.034 54.840 0.005 0.000 0.747 106 L CB -0.260 41.877 42.059 0.129 0.000 0.896 106 L HN 0.121 nan 8.230 nan 0.000 0.432 107 V N -0.451 119.287 119.914 -0.292 0.000 2.343 107 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 107 V C 2.538 178.433 176.094 -0.332 0.000 1.051 107 V CA 2.266 64.357 62.300 -0.348 0.000 1.036 107 V CB -0.548 31.051 31.823 -0.373 0.000 0.654 107 V HN 0.504 nan 8.190 nan 0.000 0.451 108 T N 0.575 114.986 114.554 -0.239 0.000 2.737 108 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 108 T C 1.875 176.440 174.700 -0.224 0.000 1.038 108 T CA 1.528 63.516 62.100 -0.186 0.000 1.144 108 T CB -0.304 68.512 68.868 -0.088 0.000 0.866 108 T HN 0.312 nan 8.240 nan 0.000 0.434 109 L N 0.953 122.026 121.223 -0.251 0.000 2.083 109 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 109 L C 3.111 179.729 176.870 -0.420 0.000 1.083 109 L CA 1.142 55.834 54.840 -0.246 0.000 0.752 109 L CB -0.871 41.173 42.059 -0.026 0.000 0.899 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 A N 0.431 122.770 122.820 -0.801 0.000 1.908 110 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 110 A C 2.445 179.716 177.584 -0.522 0.000 1.181 110 A CA 1.931 53.302 52.037 -1.109 0.000 0.627 110 A CB -0.627 17.624 19.000 -1.248 0.000 0.818 110 A HN 0.412 nan 8.150 nan 0.000 0.445 111 A N -2.435 120.108 122.820 -0.462 0.000 2.169 111 A HA 0.038 4.357 4.320 -0.002 0.000 0.212 111 A C 1.798 179.067 177.584 -0.526 0.000 1.153 111 A CA 1.054 52.828 52.037 -0.438 0.000 0.756 111 A CB -0.490 18.241 19.000 -0.448 0.000 0.813 111 A HN 0.678 nan 8.150 nan 0.000 0.471 112 H N -1.271 117.585 119.070 -0.357 0.000 2.788 112 H HA 0.300 4.855 4.556 -0.002 0.000 0.262 112 H C -0.076 175.145 175.328 -0.179 0.000 0.968 112 H CA 0.395 56.242 56.048 -0.334 0.000 1.218 112 H CB 0.461 29.797 29.762 -0.710 0.000 1.443 112 H HN 0.323 nan 8.280 nan 0.000 0.478 113 L N 3.119 124.314 121.223 -0.047 0.000 2.679 113 L HA 0.241 4.580 4.340 -0.002 0.000 0.238 113 L C -1.854 175.053 176.870 0.061 0.000 1.330 113 L CA -1.383 53.477 54.840 0.034 0.000 0.935 113 L CB 1.295 43.412 42.059 0.097 0.000 1.243 113 L HN -0.083 nan 8.230 nan 0.000 0.484 114 P HA -0.193 nan 4.420 nan 0.000 0.215 114 P C 1.401 178.749 177.300 0.079 0.000 1.157 114 P CA 1.576 64.699 63.100 0.038 0.000 0.863 114 P CB 0.574 32.271 31.700 -0.006 0.000 0.787 115 A N 0.392 123.247 122.820 0.059 0.000 1.970 115 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 115 A C 2.115 179.741 177.584 0.070 0.000 1.170 115 A CA 1.041 53.111 52.037 0.054 0.000 0.645 115 A CB -0.651 18.369 19.000 0.034 0.000 0.816 115 A HN 0.158 nan 8.150 nan 0.000 0.447 116 E N -0.809 119.447 120.200 0.094 0.000 2.170 116 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 116 E C 0.272 176.957 176.600 0.143 0.000 0.981 116 E CA 0.111 56.574 56.400 0.104 0.000 0.830 116 E CB -0.560 29.206 29.700 0.110 0.000 0.775 116 E HN 0.507 nan 8.360 nan 0.000 0.470 117 F N 4.387 124.349 119.950 0.020 0.000 2.626 117 F HA 0.004 4.530 4.527 -0.001 0.000 0.368 117 F C 0.712 176.538 175.800 0.044 0.000 1.227 117 F CA -0.093 57.921 58.000 0.023 0.000 1.302 117 F CB -0.502 38.487 39.000 -0.018 0.000 1.733 117 F HN -0.178 nan 8.300 nan 0.000 0.672 118 T N 0.775 115.269 114.554 -0.100 0.000 2.824 118 T HA 0.325 4.674 4.350 -0.002 0.000 0.277 118 T C -1.578 173.013 174.700 -0.182 0.000 0.975 118 T CA -1.723 60.325 62.100 -0.087 0.000 0.966 118 T CB 1.515 70.360 68.868 -0.039 0.000 1.054 118 T HN 0.074 nan 8.240 nan 0.000 0.533 119 P HA -0.035 nan 4.420 nan 0.000 0.215 119 P C 1.722 178.947 177.300 -0.126 0.000 1.157 119 P CA 1.729 64.769 63.100 -0.101 0.000 0.868 119 P CB -0.378 31.288 31.700 -0.058 0.000 0.788 120 A N -0.593 122.173 122.820 -0.090 0.000 1.873 120 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 120 A C 2.389 179.927 177.584 -0.076 0.000 1.193 120 A CA 2.279 54.273 52.037 -0.072 0.000 0.629 120 A CB -1.774 17.199 19.000 -0.046 0.000 0.826 120 A HN 0.037 nan 8.150 nan 0.000 0.447 121 V N -0.331 119.527 119.914 -0.092 0.000 2.307 121 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 121 V C 2.450 178.474 176.094 -0.116 0.000 1.045 121 V CA 2.303 64.555 62.300 -0.081 0.000 1.024 121 V CB -1.103 30.682 31.823 -0.062 0.000 0.651 121 V HN 0.874 nan 8.190 nan 0.000 0.449 122 H N 0.265 119.045 119.070 -0.484 0.000 2.353 122 H HA -0.241 4.314 4.556 -0.001 0.000 0.298 122 H C 2.195 177.409 175.328 -0.191 0.000 1.103 122 H CA 1.637 57.287 56.048 -0.663 0.000 1.293 122 H CB 0.095 29.338 29.762 -0.865 0.000 1.372 122 H HN 0.431 nan 8.280 nan 0.000 0.501 123 A N 0.048 122.812 122.820 -0.094 0.000 1.873 123 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 123 A C 2.625 180.206 177.584 -0.005 0.000 1.186 123 A CA 1.572 53.551 52.037 -0.096 0.000 0.616 123 A CB -0.698 18.230 19.000 -0.120 0.000 0.823 123 A HN 0.490 nan 8.150 nan 0.000 0.442 124 S N -0.071 115.632 115.700 0.004 0.000 2.355 124 S HA -0.072 4.396 4.470 -0.002 0.000 0.222 124 S C 1.862 176.523 174.600 0.103 0.000 1.031 124 S CA 1.358 59.580 58.200 0.038 0.000 0.993 124 S CB -0.488 62.719 63.200 0.013 0.000 0.859 124 S HN 0.484 nan 8.310 nan 0.000 0.453 125 L N 1.207 122.504 121.223 0.124 0.000 2.012 125 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 125 L C 2.399 179.421 176.870 0.253 0.000 1.073 125 L CA 1.678 56.648 54.840 0.217 0.000 0.748 125 L CB -0.595 41.623 42.059 0.266 0.000 0.891 125 L HN 0.292 nan 8.230 nan 0.000 0.431 126 D N -0.078 120.452 120.400 0.216 0.000 2.144 126 D HA -0.185 4.453 4.640 -0.002 0.000 0.199 126 D C 2.158 178.538 176.300 0.133 0.000 0.984 126 D CA 1.258 55.374 54.000 0.194 0.000 0.834 126 D CB 0.158 41.068 40.800 0.184 0.000 0.955 126 D HN 0.133 nan 8.370 nan 0.000 0.465 127 K N -0.819 119.651 120.400 0.117 0.000 2.097 127 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 127 K C 2.014 178.679 176.600 0.109 0.000 1.049 127 K CA 0.837 57.176 56.287 0.086 0.000 0.933 127 K CB -0.312 32.229 32.500 0.068 0.000 0.717 127 K HN 0.207 nan 8.250 nan 0.000 0.442 128 F N 2.064 122.018 119.950 0.007 0.000 2.051 128 F HA -0.183 4.343 4.527 -0.003 0.000 0.296 128 F C 1.760 177.544 175.800 -0.026 0.000 1.122 128 F CA 1.435 59.426 58.000 -0.015 0.000 1.201 128 F CB -0.362 38.626 39.000 -0.020 0.000 0.978 128 F HN -0.153 nan 8.300 nan 0.000 0.472 129 L N 0.286 121.448 121.223 -0.101 0.000 2.083 129 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 129 L C 2.797 179.573 176.870 -0.156 0.000 1.083 129 L CA 1.167 55.894 54.840 -0.189 0.000 0.752 129 L CB -1.533 40.539 42.059 0.021 0.000 0.899 129 L HN 0.250 nan 8.230 nan 0.000 0.433 130 A N -0.565 122.213 122.820 -0.071 0.000 1.908 130 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 130 A C 2.578 180.084 177.584 -0.131 0.000 1.181 130 A CA 2.296 54.294 52.037 -0.066 0.000 0.627 130 A CB -0.738 18.249 19.000 -0.022 0.000 0.818 130 A HN 0.346 nan 8.150 nan 0.000 0.445 131 S N -0.710 114.893 115.700 -0.161 0.000 2.355 131 S HA -0.114 4.355 4.470 -0.002 0.000 0.222 131 S C 1.956 176.389 174.600 -0.279 0.000 1.031 131 S CA 1.430 59.514 58.200 -0.193 0.000 0.993 131 S CB -0.437 62.677 63.200 -0.144 0.000 0.859 131 S HN 0.364 nan 8.310 nan 0.000 0.453 132 V N 1.184 120.839 119.914 -0.432 0.000 2.332 132 V HA -0.155 3.963 4.120 -0.002 0.000 0.248 132 V C 2.435 178.362 176.094 -0.278 0.000 1.055 132 V CA 1.853 63.913 62.300 -0.400 0.000 1.038 132 V CB -1.010 30.471 31.823 -0.570 0.000 0.651 132 V HN 0.394 nan 8.190 nan 0.000 0.450 133 S N -0.210 115.349 115.700 -0.234 0.000 2.370 133 S HA -0.231 4.237 4.470 -0.002 0.000 0.226 133 S C 2.133 176.485 174.600 -0.413 0.000 1.033 133 S CA 2.112 60.154 58.200 -0.262 0.000 1.011 133 S CB -0.442 62.686 63.200 -0.121 0.000 0.852 133 S HN 0.722 nan 8.310 nan 0.000 0.457 134 T N 1.901 116.284 114.554 -0.286 0.000 2.720 134 T HA -0.092 4.256 4.350 -0.002 0.000 0.268 134 T C 1.896 176.444 174.700 -0.253 0.000 1.037 134 T CA 1.522 63.469 62.100 -0.255 0.000 1.144 134 T CB -0.405 68.359 68.868 -0.174 0.000 0.864 134 T HN 0.275 nan 8.240 nan 0.000 0.444 135 V N 1.312 121.088 119.914 -0.231 0.000 2.307 135 V HA -0.058 4.061 4.120 -0.002 0.000 0.245 135 V C 2.469 178.438 176.094 -0.208 0.000 1.045 135 V CA 1.286 63.476 62.300 -0.183 0.000 1.024 135 V CB -0.811 30.922 31.823 -0.150 0.000 0.651 135 V HN 0.409 nan 8.190 nan 0.000 0.449 136 L N -0.152 120.895 121.223 -0.294 0.000 2.265 136 L HA -0.142 4.196 4.340 -0.002 0.000 0.215 136 L C 2.211 178.849 176.870 -0.387 0.000 1.117 136 L CA 1.571 56.211 54.840 -0.334 0.000 0.782 136 L CB -0.418 41.394 42.059 -0.411 0.000 0.914 136 L HN 0.362 nan 8.230 nan 0.000 0.441 137 T N -2.171 112.102 114.554 -0.469 0.000 3.054 137 T HA 0.010 4.359 4.350 -0.002 0.000 0.255 137 T C 1.813 176.405 174.700 -0.181 0.000 1.035 137 T CA 0.680 62.538 62.100 -0.402 0.000 0.941 137 T CB 0.262 68.708 68.868 -0.704 0.000 1.026 137 T HN 0.454 nan 8.240 nan 0.000 0.533 138 S N 1.871 117.481 115.700 -0.150 0.000 2.382 138 S HA -0.040 4.428 4.470 -0.002 0.000 0.228 138 S C 1.606 176.195 174.600 -0.019 0.000 1.027 138 S CA 0.853 59.003 58.200 -0.084 0.000 0.991 138 S CB -0.286 62.863 63.200 -0.086 0.000 0.823 138 S HN 0.396 nan 8.310 nan 0.000 0.469 139 K N -0.112 120.279 120.400 -0.015 0.000 2.437 139 K HA 0.307 4.625 4.320 -0.002 0.000 0.198 139 K C 0.812 177.427 176.600 0.025 0.000 1.024 139 K CA -0.257 56.022 56.287 -0.015 0.000 1.148 139 K CB -0.227 32.203 32.500 -0.117 0.000 0.860 139 K HN 0.339 nan 8.250 nan 0.000 0.515 140 F N 2.223 122.116 119.950 -0.094 0.000 2.161 140 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 140 F C 0.943 176.743 175.800 0.002 0.000 1.089 140 F CA 1.235 59.205 58.000 -0.051 0.000 1.282 140 F CB 0.355 39.325 39.000 -0.049 0.000 1.010 140 F HN 0.048 nan 8.300 nan 0.000 0.485 141 R N 0.000 120.611 120.500 0.185 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.167 56.100 0.112 0.000 0.921 141 R CB 0.000 30.367 30.300 0.112 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535