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 3br6_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKSEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYXTNS INEKMNKLQN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.532 175.510 0.037 0.000 1.280 2 N CA 0.000 53.068 53.050 0.030 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 L N 0.374 121.616 121.223 0.032 0.000 2.275 3 L HA -0.008 4.332 4.340 0.001 0.000 0.215 3 L C 2.507 179.420 176.870 0.072 0.000 1.119 3 L CA 1.231 56.095 54.840 0.040 0.000 0.790 3 L CB -0.046 42.027 42.059 0.024 0.000 0.919 3 L HN 0.321 nan 8.230 nan 0.000 0.443 4 K N -0.044 120.401 120.400 0.074 0.000 2.001 4 K HA -0.174 4.147 4.320 0.001 0.000 0.208 4 K C 1.594 178.300 176.600 0.176 0.000 1.048 4 K CA 1.620 57.982 56.287 0.125 0.000 0.932 4 K CB 0.100 32.642 32.500 0.070 0.000 0.715 4 K HN 0.202 nan 8.250 nan 0.000 0.437 5 D N 0.380 120.848 120.400 0.113 0.000 2.219 5 D HA -0.101 4.540 4.640 0.001 0.000 0.205 5 D C 1.571 177.918 176.300 0.078 0.000 0.970 5 D CA 1.015 55.072 54.000 0.096 0.000 0.851 5 D CB 0.110 40.952 40.800 0.070 0.000 0.943 5 D HN 0.202 nan 8.370 nan 0.000 0.488 6 K N 0.210 120.651 120.400 0.068 0.000 2.057 6 K HA -0.038 4.283 4.320 0.001 0.000 0.206 6 K C 2.019 178.649 176.600 0.050 0.000 1.050 6 K CA 0.500 56.815 56.287 0.047 0.000 0.935 6 K CB 0.166 32.687 32.500 0.034 0.000 0.715 6 K HN 0.073 nan 8.250 nan 0.000 0.439 7 I N 1.457 122.081 120.570 0.090 0.000 2.226 7 I HA -0.241 3.930 4.170 0.001 0.000 0.245 7 I C 2.257 178.407 176.117 0.056 0.000 1.100 7 I CA 1.403 62.760 61.300 0.095 0.000 1.374 7 I CB -0.899 37.238 38.000 0.227 0.000 1.057 7 I HN 0.196 nan 8.210 nan 0.000 0.413 8 L N 0.398 121.675 121.223 0.090 0.000 2.017 8 L HA -0.143 4.198 4.340 0.001 0.000 0.208 8 L C 2.698 179.587 176.870 0.032 0.000 1.073 8 L CA 1.626 56.489 54.840 0.039 0.000 0.745 8 L CB -1.152 40.953 42.059 0.076 0.000 0.894 8 L HN 0.275 nan 8.230 nan 0.000 0.432 9 G N -0.329 108.494 108.800 0.038 0.000 2.514 9 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 9 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 9 G C 1.524 176.423 174.900 -0.001 0.000 1.198 9 G CA 1.144 46.258 45.100 0.024 0.000 0.780 9 G HN 0.212 nan 8.290 nan 0.000 0.565 10 V N 1.531 121.434 119.914 -0.018 0.000 2.515 10 V HA -0.039 4.081 4.120 0.001 0.000 0.250 10 V C 3.250 179.280 176.094 -0.107 0.000 1.058 10 V CA 1.737 64.004 62.300 -0.056 0.000 1.064 10 V CB -0.699 31.089 31.823 -0.058 0.000 0.675 10 V HN 0.520 nan 8.190 nan 0.000 0.461 11 A N 0.285 123.047 122.820 -0.097 0.000 1.858 11 A HA -0.281 4.040 4.320 0.001 0.000 0.216 11 A C 2.337 179.877 177.584 -0.073 0.000 1.190 11 A CA 2.282 54.213 52.037 -0.178 0.000 0.617 11 A CB -0.545 18.439 19.000 -0.027 0.000 0.827 11 A HN 0.504 nan 8.150 nan 0.000 0.443 12 K N -0.605 119.854 120.400 0.099 0.000 2.020 12 K HA -0.237 4.083 4.320 0.001 0.000 0.212 12 K C 1.912 178.573 176.600 0.102 0.000 1.050 12 K CA 1.860 58.252 56.287 0.175 0.000 0.929 12 K CB -0.179 32.371 32.500 0.084 0.000 0.714 12 K HN 0.423 nan 8.250 nan 0.000 0.443 13 E N 0.866 121.069 120.200 0.004 0.000 2.051 13 E HA -0.181 4.169 4.350 0.001 0.000 0.192 13 E C 2.192 178.757 176.600 -0.058 0.000 0.991 13 E CA 1.009 57.392 56.400 -0.029 0.000 0.799 13 E CB -0.312 29.361 29.700 -0.046 0.000 0.748 13 E HN 0.398 nan 8.360 nan 0.000 0.449 14 L N -0.268 120.871 121.223 -0.141 0.000 2.131 14 L HA -0.115 4.225 4.340 0.001 0.000 0.210 14 L C 2.386 179.137 176.870 -0.198 0.000 1.092 14 L CA 0.866 55.575 54.840 -0.219 0.000 0.759 14 L CB -0.334 41.517 42.059 -0.347 0.000 0.903 14 L HN 0.063 nan 8.230 nan 0.000 0.435 15 F N -0.419 119.507 119.950 -0.041 0.000 2.259 15 F HA -0.162 4.365 4.527 0.001 0.000 0.298 15 F C 2.235 178.019 175.800 -0.028 0.000 1.088 15 F CA 0.704 58.691 58.000 -0.023 0.000 1.358 15 F CB -0.087 38.967 39.000 0.090 0.000 1.040 15 F HN -0.027 nan 8.300 nan 0.000 0.505 16 I N -0.072 120.578 120.570 0.134 0.000 2.286 16 I HA -0.244 3.927 4.170 0.001 0.000 0.245 16 I C 2.336 178.443 176.117 -0.017 0.000 1.104 16 I CA 1.323 62.640 61.300 0.029 0.000 1.397 16 I CB -0.337 37.651 38.000 -0.021 0.000 1.072 16 I HN -0.010 nan 8.210 nan 0.000 0.417 17 K N 0.604 120.988 120.400 -0.027 0.000 2.116 17 K HA -0.051 4.269 4.320 0.001 0.000 0.203 17 K C 1.532 178.112 176.600 -0.034 0.000 1.052 17 K CA 1.152 57.412 56.287 -0.046 0.000 0.952 17 K CB 0.197 32.662 32.500 -0.057 0.000 0.729 17 K HN 0.255 nan 8.250 nan 0.000 0.446 18 N N -0.433 118.252 118.700 -0.026 0.000 2.294 18 N HA 0.093 4.834 4.740 0.001 0.000 0.186 18 N C 0.459 175.979 175.510 0.017 0.000 1.107 18 N CA 0.855 53.892 53.050 -0.023 0.000 0.884 18 N CB 1.164 39.612 38.487 -0.064 0.000 1.030 18 N HN 0.315 nan 8.380 nan 0.000 0.482 19 G N 1.010 109.848 108.800 0.064 0.000 2.741 19 G HA2 -0.351 3.609 3.960 0.001 0.000 0.222 19 G HA3 -0.351 3.609 3.960 0.001 0.000 0.222 19 G C 0.262 175.271 174.900 0.183 0.000 1.364 19 G CA 0.174 45.337 45.100 0.105 0.000 0.866 19 G HN 0.229 nan 8.290 nan 0.000 0.555 20 Y N 0.978 121.285 120.300 0.011 0.000 2.176 20 Y HA -0.000 4.550 4.550 0.001 0.000 0.291 20 Y C 2.848 178.785 175.900 0.063 0.000 1.122 20 Y CA 2.478 60.556 58.100 -0.037 0.000 1.128 20 Y CB -0.393 37.901 38.460 -0.277 0.000 1.005 20 Y HN 0.631 nan 8.280 nan 0.000 0.509 21 N N -0.007 118.757 118.700 0.107 0.000 2.084 21 N HA -0.185 4.555 4.740 0.001 0.000 0.190 21 N C 1.815 177.289 175.510 -0.059 0.000 1.030 21 N CA 1.114 54.185 53.050 0.034 0.000 0.849 21 N CB -0.355 38.197 38.487 0.109 0.000 1.012 21 N HN 0.416 nan 8.380 nan 0.000 0.423 22 A N 0.403 123.201 122.820 -0.037 0.000 2.168 22 A HA 0.011 4.332 4.320 0.001 0.000 0.215 22 A C 0.799 178.315 177.584 -0.114 0.000 1.152 22 A CA 0.646 52.649 52.037 -0.058 0.000 0.716 22 A CB -0.229 18.749 19.000 -0.035 0.000 0.794 22 A HN 0.118 nan 8.150 nan 0.000 0.465 23 T N 2.560 117.010 114.554 -0.172 0.000 2.743 23 T HA 0.353 4.703 4.350 0.001 0.000 0.290 23 T C 0.440 174.975 174.700 -0.275 0.000 0.908 23 T CA 0.465 62.388 62.100 -0.295 0.000 1.092 23 T CB 0.053 68.587 68.868 -0.558 0.000 0.882 23 T HN 0.516 nan 8.240 nan 0.000 0.531 24 T N 0.443 114.876 114.554 -0.202 0.000 2.909 24 T HA 0.246 4.597 4.350 0.001 0.000 0.286 24 T C 1.568 176.182 174.700 -0.144 0.000 1.002 24 T CA -0.756 61.261 62.100 -0.139 0.000 1.074 24 T CB 1.560 70.378 68.868 -0.083 0.000 0.984 24 T HN 0.357 nan 8.240 nan 0.000 0.495 25 T N 1.583 116.083 114.554 -0.091 0.000 2.915 25 T HA 0.047 4.397 4.350 0.001 0.000 0.269 25 T C 2.089 176.738 174.700 -0.085 0.000 1.071 25 T CA 1.819 63.860 62.100 -0.098 0.000 1.132 25 T CB -1.080 67.756 68.868 -0.053 0.000 0.878 25 T HN 0.831 nan 8.240 nan 0.000 0.479 26 G N 0.405 109.179 108.800 -0.043 0.000 2.404 26 G HA2 -0.151 3.809 3.960 0.001 0.000 0.215 26 G HA3 -0.151 3.809 3.960 0.001 0.000 0.215 26 G C 1.381 176.249 174.900 -0.054 0.000 1.174 26 G CA 0.992 46.075 45.100 -0.029 0.000 0.780 26 G HN 0.625 nan 8.290 nan 0.000 0.537 27 E N 0.243 120.398 120.200 -0.074 0.000 2.033 27 E HA -0.165 4.186 4.350 0.001 0.000 0.199 27 E C 2.478 179.015 176.600 -0.105 0.000 1.011 27 E CA 1.171 57.517 56.400 -0.089 0.000 0.815 27 E CB -0.277 29.357 29.700 -0.111 0.000 0.755 27 E HN 0.472 nan 8.360 nan 0.000 0.451 28 I N 0.431 120.914 120.570 -0.144 0.000 2.143 28 I HA -0.359 3.812 4.170 0.001 0.000 0.245 28 I C 2.461 178.524 176.117 -0.090 0.000 1.068 28 I CA 1.278 62.490 61.300 -0.146 0.000 1.326 28 I CB -0.373 37.520 38.000 -0.178 0.000 1.028 28 I HN 0.149 nan 8.210 nan 0.000 0.412 29 V N 0.890 120.759 119.914 -0.075 0.000 2.427 29 V HA -0.305 3.816 4.120 0.001 0.000 0.248 29 V C 2.972 179.044 176.094 -0.035 0.000 1.051 29 V CA 2.468 64.740 62.300 -0.046 0.000 1.048 29 V CB -0.958 30.843 31.823 -0.037 0.000 0.666 29 V HN 0.558 nan 8.190 nan 0.000 0.456 30 K N -0.144 120.232 120.400 -0.040 0.000 2.026 30 K HA -0.078 4.242 4.320 0.001 0.000 0.208 30 K C 1.947 178.527 176.600 -0.035 0.000 1.048 30 K CA 1.886 58.154 56.287 -0.032 0.000 0.929 30 K CB -0.927 31.552 32.500 -0.034 0.000 0.713 30 K HN 0.518 nan 8.250 nan 0.000 0.439 31 L N 0.582 121.777 121.223 -0.047 0.000 2.376 31 L HA 0.003 4.343 4.340 0.001 0.000 0.219 31 L C 2.444 179.292 176.870 -0.037 0.000 1.133 31 L CA 1.058 55.871 54.840 -0.046 0.000 0.816 31 L CB 0.144 42.166 42.059 -0.062 0.000 0.933 31 L HN 0.438 nan 8.230 nan 0.000 0.449 32 S N -0.549 115.131 115.700 -0.034 0.000 2.577 32 S HA 0.037 4.507 4.470 0.001 0.000 0.219 32 S C 0.370 174.964 174.600 -0.010 0.000 0.962 32 S CA -0.333 57.855 58.200 -0.020 0.000 0.921 32 S CB -0.194 62.996 63.200 -0.018 0.000 0.789 32 S HN 0.379 nan 8.310 nan 0.000 0.497 33 E N 1.247 121.440 120.200 -0.013 0.000 2.273 33 E HA -0.144 4.206 4.350 0.001 0.000 0.177 33 E C -0.401 176.196 176.600 -0.004 0.000 1.511 33 E CA 0.622 57.017 56.400 -0.008 0.000 0.675 33 E CB -1.547 28.150 29.700 -0.006 0.000 1.094 33 E HN 0.351 nan 8.360 nan 0.000 0.348 34 S N -0.493 115.205 115.700 -0.004 0.000 2.800 34 S HA 0.700 5.171 4.470 0.001 0.000 0.293 34 S C -1.514 173.087 174.600 0.001 0.000 1.209 34 S CA 0.025 58.225 58.200 0.000 0.000 0.884 34 S CB 1.985 65.188 63.200 0.005 0.000 1.244 34 S HN 0.486 nan 8.310 nan 0.000 0.540 35 S N 0.251 115.956 115.700 0.008 0.000 2.569 35 S HA 0.542 5.012 4.470 0.001 0.000 0.280 35 S C 0.274 174.892 174.600 0.029 0.000 1.111 35 S CA -0.825 57.387 58.200 0.019 0.000 0.887 35 S CB 1.679 64.894 63.200 0.026 0.000 1.095 35 S HN 0.734 nan 8.310 nan 0.000 0.476 36 K N 1.265 121.695 120.400 0.050 0.000 2.074 36 K HA -0.124 4.196 4.320 0.001 0.000 0.209 36 K C 2.211 178.928 176.600 0.196 0.000 1.048 36 K CA 1.818 58.157 56.287 0.086 0.000 0.926 36 K CB -0.988 31.646 32.500 0.223 0.000 0.713 36 K HN 0.825 nan 8.250 nan 0.000 0.444 37 G N 1.621 110.529 108.800 0.180 0.000 2.599 37 G HA2 -0.395 3.566 3.960 0.001 0.000 0.219 37 G HA3 -0.395 3.566 3.960 0.001 0.000 0.219 37 G C 1.262 176.257 174.900 0.159 0.000 1.193 37 G CA 1.425 46.629 45.100 0.174 0.000 0.778 37 G HN 0.444 nan 8.290 nan 0.000 0.589 38 N N 0.069 118.821 118.700 0.086 0.000 2.106 38 N HA -0.056 4.685 4.740 0.001 0.000 0.188 38 N C 2.403 177.973 175.510 0.100 0.000 1.029 38 N CA 1.105 54.194 53.050 0.066 0.000 0.848 38 N CB -0.134 38.364 38.487 0.019 0.000 1.007 38 N HN 0.382 nan 8.380 nan 0.000 0.423 39 L N 0.359 121.608 121.223 0.044 0.000 1.997 39 L HA -0.253 4.087 4.340 0.001 0.000 0.216 39 L C 1.923 178.815 176.870 0.037 0.000 1.074 39 L CA 1.676 56.524 54.840 0.013 0.000 0.763 39 L CB -0.517 41.447 42.059 -0.158 0.000 0.890 39 L HN 0.264 nan 8.230 nan 0.000 0.434 40 Y N -1.545 118.848 120.300 0.154 0.000 2.421 40 Y HA -0.263 4.287 4.550 0.001 0.000 0.292 40 Y C 2.276 178.238 175.900 0.104 0.000 1.136 40 Y CA 1.502 59.685 58.100 0.138 0.000 1.255 40 Y CB -0.809 37.718 38.460 0.113 0.000 0.991 40 Y HN 0.384 nan 8.280 nan 0.000 0.552 41 Y N -0.420 119.943 120.300 0.104 0.000 2.200 41 Y HA -0.245 4.306 4.550 0.001 0.000 0.290 41 Y C 2.704 178.546 175.900 -0.096 0.000 1.137 41 Y CA 2.318 60.426 58.100 0.013 0.000 1.163 41 Y CB -0.823 37.631 38.460 -0.010 0.000 0.988 41 Y HN 0.285 nan 8.280 nan 0.000 0.518 42 H N -1.541 117.358 119.070 -0.285 0.000 2.470 42 H HA 0.249 4.805 4.556 0.001 0.000 0.289 42 H C -0.154 174.606 175.328 -0.947 0.000 1.033 42 H CA 0.813 56.405 56.048 -0.760 0.000 1.331 42 H CB -0.705 28.540 29.762 -0.863 0.000 1.414 42 H HN 0.338 nan 8.280 nan 0.000 0.545 43 F N -1.309 118.638 119.950 -0.006 0.000 2.539 43 F HA 0.540 5.067 4.527 0.001 0.000 0.318 43 F C 1.200 177.060 175.800 0.101 0.000 1.135 43 F CA -0.558 57.457 58.000 0.026 0.000 0.915 43 F CB 2.029 41.048 39.000 0.031 0.000 1.176 43 F HN 0.271 nan 8.300 nan 0.000 0.440 44 K N 0.800 121.351 120.400 0.252 0.000 2.032 44 K HA 0.072 4.392 4.320 0.001 0.000 0.209 44 K C 0.847 177.646 176.600 0.332 0.000 1.048 44 K CA 2.168 58.591 56.287 0.227 0.000 0.927 44 K CB -0.805 31.783 32.500 0.147 0.000 0.712 44 K HN 0.803 nan 8.250 nan 0.000 0.441 45 T N -4.945 109.797 114.554 0.313 0.000 2.812 45 T HA 0.411 4.761 4.350 0.001 0.000 0.294 45 T C 0.754 175.614 174.700 0.268 0.000 1.159 45 T CA -0.130 62.167 62.100 0.327 0.000 1.008 45 T CB 1.878 70.894 68.868 0.247 0.000 1.289 45 T HN 0.148 nan 8.240 nan 0.000 0.514 46 K N 0.394 120.951 120.400 0.261 0.000 2.057 46 K HA -0.121 4.199 4.320 0.001 0.000 0.206 46 K C 2.034 178.784 176.600 0.250 0.000 1.050 46 K CA 1.669 58.082 56.287 0.209 0.000 0.935 46 K CB -0.157 32.453 32.500 0.183 0.000 0.715 46 K HN 0.736 nan 8.250 nan 0.000 0.439 47 E N 0.726 121.092 120.200 0.278 0.000 2.085 47 E HA -0.259 4.091 4.350 0.001 0.000 0.194 47 E C 1.693 178.375 176.600 0.136 0.000 0.994 47 E CA 1.554 58.104 56.400 0.250 0.000 0.801 47 E CB -0.725 29.039 29.700 0.107 0.000 0.743 47 E HN 0.331 nan 8.360 nan 0.000 0.453 48 N N 1.186 119.966 118.700 0.134 0.000 2.084 48 N HA -0.164 4.577 4.740 0.001 0.000 0.190 48 N C 2.020 177.528 175.510 -0.003 0.000 1.030 48 N CA 1.267 54.372 53.050 0.091 0.000 0.849 48 N CB -0.283 38.293 38.487 0.148 0.000 1.012 48 N HN 0.187 nan 8.380 nan 0.000 0.423 49 L N -0.216 120.978 121.223 -0.048 0.000 2.013 49 L HA -0.096 4.245 4.340 0.001 0.000 0.212 49 L C 2.047 178.773 176.870 -0.241 0.000 1.073 49 L CA 1.769 56.386 54.840 -0.372 0.000 0.753 49 L CB -1.170 40.655 42.059 -0.391 0.000 0.890 49 L HN 0.329 nan 8.230 nan 0.000 0.432 50 F N -0.794 118.991 119.950 -0.275 0.000 2.171 50 F HA -0.215 4.312 4.527 0.001 0.000 0.300 50 F C 2.076 177.570 175.800 -0.511 0.000 1.090 50 F CA 1.453 59.170 58.000 -0.472 0.000 1.293 50 F CB -0.013 38.583 39.000 -0.672 0.000 1.013 50 F HN 0.089 nan 8.300 nan 0.000 0.486 51 L N 0.065 121.019 121.223 -0.448 0.000 2.017 51 L HA -0.210 4.131 4.340 0.001 0.000 0.208 51 L C 2.387 179.071 176.870 -0.310 0.000 1.073 51 L CA 1.528 56.128 54.840 -0.400 0.000 0.745 51 L CB -0.702 41.269 42.059 -0.147 0.000 0.894 51 L HN 0.168 nan 8.230 nan 0.000 0.432 52 E N 0.135 120.203 120.200 -0.220 0.000 2.153 52 E HA -0.226 4.125 4.350 0.001 0.000 0.194 52 E C 2.226 178.720 176.600 -0.177 0.000 0.988 52 E CA 1.171 57.488 56.400 -0.140 0.000 0.811 52 E CB -0.080 29.585 29.700 -0.060 0.000 0.746 52 E HN 0.550 nan 8.360 nan 0.000 0.466 53 I N 0.640 121.041 120.570 -0.282 0.000 2.142 53 I HA -0.286 3.884 4.170 0.001 0.000 0.240 53 I C 2.217 178.174 176.117 -0.268 0.000 1.078 53 I CA 0.789 61.938 61.300 -0.252 0.000 1.343 53 I CB -0.216 37.610 38.000 -0.291 0.000 1.046 53 I HN 0.091 nan 8.210 nan 0.000 0.405 54 L N 0.705 121.662 121.223 -0.443 0.000 2.079 54 L HA -0.239 4.101 4.340 0.001 0.000 0.210 54 L C 2.093 178.887 176.870 -0.128 0.000 1.081 54 L CA 1.828 56.468 54.840 -0.334 0.000 0.752 54 L CB -1.205 40.581 42.059 -0.455 0.000 0.896 54 L HN 0.238 nan 8.230 nan 0.000 0.433 55 N N -0.931 117.693 118.700 -0.127 0.000 2.166 55 N HA -0.145 4.595 4.740 0.001 0.000 0.186 55 N C 1.710 177.204 175.510 -0.026 0.000 1.019 55 N CA 0.963 53.980 53.050 -0.055 0.000 0.856 55 N CB -0.094 38.365 38.487 -0.046 0.000 0.993 55 N HN 0.154 nan 8.380 nan 0.000 0.426 56 I N 1.054 121.606 120.570 -0.030 0.000 2.193 56 I HA -0.116 4.054 4.170 0.001 0.000 0.240 56 I C 2.005 178.132 176.117 0.017 0.000 1.084 56 I CA 1.063 62.361 61.300 -0.004 0.000 1.365 56 I CB -1.193 36.815 38.000 0.014 0.000 1.064 56 I HN 0.144 nan 8.210 nan 0.000 0.410 57 E N 1.203 121.436 120.200 0.054 0.000 2.033 57 E HA -0.267 4.084 4.350 0.001 0.000 0.199 57 E C 2.275 178.977 176.600 0.170 0.000 1.011 57 E CA 2.208 58.705 56.400 0.162 0.000 0.815 57 E CB -0.579 29.211 29.700 0.149 0.000 0.755 57 E HN 0.649 nan 8.360 nan 0.000 0.451 58 E N 1.077 121.364 120.200 0.144 0.000 2.160 58 E HA -0.178 4.173 4.350 0.001 0.000 0.195 58 E C 1.970 178.617 176.600 0.078 0.000 0.991 58 E CA 1.561 57.989 56.400 0.046 0.000 0.810 58 E CB -0.763 28.916 29.700 -0.034 0.000 0.742 58 E HN 0.210 nan 8.360 nan 0.000 0.466 59 S N 0.096 115.813 115.700 0.028 0.000 2.338 59 S HA -0.204 4.266 4.470 0.001 0.000 0.218 59 S C 2.194 176.761 174.600 -0.055 0.000 1.032 59 S CA 1.570 59.765 58.200 -0.008 0.000 0.999 59 S CB -0.147 63.040 63.200 -0.022 0.000 0.905 59 S HN 0.484 nan 8.310 nan 0.000 0.439 60 K N 0.604 120.914 120.400 -0.151 0.000 2.074 60 K HA -0.167 4.153 4.320 0.001 0.000 0.209 60 K C 1.958 178.383 176.600 -0.291 0.000 1.048 60 K CA 1.375 57.425 56.287 -0.395 0.000 0.926 60 K CB -0.758 31.164 32.500 -0.964 0.000 0.713 60 K HN 0.732 nan 8.250 nan 0.000 0.444 61 W N 2.079 123.217 121.300 -0.270 0.000 2.335 61 W HA -0.362 4.299 4.660 0.001 0.000 0.311 61 W C 2.309 178.843 176.519 0.025 0.000 1.213 61 W CA 2.619 59.935 57.345 -0.048 0.000 1.274 61 W CB -0.194 29.271 29.460 0.008 0.000 1.148 61 W HN 0.251 nan 8.180 nan 0.000 0.498 62 Q N 1.542 121.302 119.800 -0.066 0.000 2.096 62 Q HA -0.307 4.033 4.340 0.001 0.000 0.204 62 Q C 1.829 177.755 176.000 -0.124 0.000 0.982 62 Q CA 2.690 58.424 55.803 -0.115 0.000 0.850 62 Q CB -1.400 27.331 28.738 -0.011 0.000 0.901 62 Q HN 0.785 nan 8.270 nan 0.000 0.422 63 E N -0.370 119.762 120.200 -0.114 0.000 2.152 63 E HA -0.237 4.113 4.350 0.001 0.000 0.192 63 E C 2.138 178.666 176.600 -0.120 0.000 0.983 63 E CA 1.111 57.446 56.400 -0.109 0.000 0.818 63 E CB -0.263 29.381 29.700 -0.093 0.000 0.758 63 E HN 0.743 nan 8.360 nan 0.000 0.467 64 Q N 0.181 119.904 119.800 -0.128 0.000 2.124 64 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 64 Q C 1.739 177.664 176.000 -0.126 0.000 0.977 64 Q CA 1.653 57.406 55.803 -0.083 0.000 0.850 64 Q CB -0.260 28.494 28.738 0.027 0.000 0.901 64 Q HN 0.676 nan 8.270 nan 0.000 0.429 65 W N 0.810 121.812 121.300 -0.497 0.000 2.576 65 W HA -0.080 4.580 4.660 0.001 0.000 0.270 65 W C 1.944 178.309 176.519 -0.255 0.000 1.255 65 W CA 1.391 58.449 57.345 -0.478 0.000 1.314 65 W CB 0.166 29.203 29.460 -0.705 0.000 1.101 65 W HN 0.176 nan 8.180 nan 0.000 0.595 66 K N 0.851 121.058 120.400 -0.321 0.000 2.097 66 K HA -0.158 4.162 4.320 0.001 0.000 0.206 66 K C 1.795 178.199 176.600 -0.327 0.000 1.049 66 K CA 2.122 58.202 56.287 -0.346 0.000 0.933 66 K CB -1.211 31.175 32.500 -0.189 0.000 0.717 66 K HN 0.253 nan 8.250 nan 0.000 0.442 67 S N 0.758 116.316 115.700 -0.236 0.000 2.335 67 S HA -0.104 4.366 4.470 0.001 0.000 0.217 67 S C 2.024 176.494 174.600 -0.217 0.000 1.032 67 S CA 0.973 59.065 58.200 -0.180 0.000 0.985 67 S CB -0.098 63.040 63.200 -0.104 0.000 0.896 67 S HN 0.622 nan 8.310 nan 0.000 0.445 68 E N 1.681 121.749 120.200 -0.220 0.000 2.110 68 E HA -0.198 4.153 4.350 0.001 0.000 0.193 68 E C 2.347 178.751 176.600 -0.326 0.000 0.988 68 E CA 1.052 57.349 56.400 -0.170 0.000 0.804 68 E CB -0.429 29.271 29.700 -0.000 0.000 0.745 68 E HN 0.788 nan 8.360 nan 0.000 0.458 69 Q N 0.549 119.906 119.800 -0.738 0.000 2.291 69 Q HA -0.090 4.250 4.340 0.001 0.000 0.205 69 Q C 2.112 177.863 176.000 -0.416 0.000 0.970 69 Q CA 0.909 56.176 55.803 -0.894 0.000 0.876 69 Q CB -0.467 27.328 28.738 -1.571 0.000 0.935 69 Q HN 0.236 nan 8.270 nan 0.000 0.455 70 I N 1.400 121.779 120.570 -0.319 0.000 2.423 70 I HA -0.258 3.913 4.170 0.001 0.000 0.254 70 I C 2.028 178.071 176.117 -0.124 0.000 1.151 70 I CA 1.402 62.589 61.300 -0.189 0.000 1.421 70 I CB -0.112 37.795 38.000 -0.154 0.000 1.079 70 I HN 0.172 nan 8.210 nan 0.000 0.431 71 K N 0.933 121.265 120.400 -0.113 0.000 2.217 71 K HA 0.078 4.399 4.320 0.001 0.000 0.202 71 K C 0.909 177.494 176.600 -0.025 0.000 1.051 71 K CA 0.657 56.912 56.287 -0.054 0.000 0.952 71 K CB -0.098 32.384 32.500 -0.031 0.000 0.736 71 K HN 0.255 nan 8.250 nan 0.000 0.453 72 A N 1.851 124.655 122.820 -0.027 0.000 2.309 72 A HA 0.118 4.439 4.320 0.001 0.000 0.290 72 A C 0.813 178.404 177.584 0.012 0.000 1.206 72 A CA -0.395 51.660 52.037 0.030 0.000 0.850 72 A CB 0.766 19.826 19.000 0.099 0.000 1.118 72 A HN 0.116 nan 8.150 nan 0.000 0.523 73 K N 1.726 122.140 120.400 0.022 0.000 1.975 73 K HA -0.050 4.270 4.320 0.001 0.000 0.210 73 K C 1.142 177.750 176.600 0.012 0.000 1.041 73 K CA 1.749 58.040 56.287 0.007 0.000 0.942 73 K CB -0.211 32.293 32.500 0.006 0.000 0.729 73 K HN 0.821 nan 8.250 nan 0.000 0.439 74 T N -1.992 112.582 114.554 0.033 0.000 2.847 74 T HA 0.164 4.514 4.350 0.001 0.000 0.279 74 T C 0.786 175.529 174.700 0.072 0.000 0.984 74 T CA -0.557 61.556 62.100 0.022 0.000 0.988 74 T CB 1.194 70.071 68.868 0.015 0.000 1.040 74 T HN 0.248 nan 8.240 nan 0.000 0.528 75 N N -0.369 118.349 118.700 0.029 0.000 2.331 75 N HA -0.071 4.669 4.740 0.001 0.000 0.180 75 N C 2.176 177.882 175.510 0.327 0.000 1.019 75 N CA 0.232 53.364 53.050 0.137 0.000 0.881 75 N CB -0.067 38.443 38.487 0.039 0.000 0.972 75 N HN 0.578 nan 8.380 nan 0.000 0.435 76 R N 1.760 122.418 120.500 0.265 0.000 2.105 76 R HA -0.153 4.187 4.340 0.001 0.000 0.239 76 R C 1.378 177.985 176.300 0.512 0.000 1.135 76 R CA 1.496 57.862 56.100 0.443 0.000 0.967 76 R CB 0.069 30.577 30.300 0.347 0.000 0.861 76 R HN 0.315 nan 8.270 nan 0.000 0.442 77 E N -0.380 120.053 120.200 0.388 0.000 2.285 77 E HA -0.106 4.245 4.350 0.001 0.000 0.194 77 E C 1.784 178.618 176.600 0.388 0.000 0.997 77 E CA 0.775 57.405 56.400 0.383 0.000 0.845 77 E CB 0.237 30.061 29.700 0.207 0.000 0.782 77 E HN 0.350 nan 8.360 nan 0.000 0.491 78 K N 0.254 120.877 120.400 0.370 0.000 2.076 78 K HA -0.084 4.236 4.320 0.001 0.000 0.204 78 K C 1.950 178.809 176.600 0.432 0.000 1.051 78 K CA 0.745 57.292 56.287 0.434 0.000 0.949 78 K CB -0.203 32.533 32.500 0.392 0.000 0.726 78 K HN 0.054 nan 8.250 nan 0.000 0.443 79 F N 1.350 121.423 119.950 0.205 0.000 2.065 79 F HA -0.293 4.234 4.527 0.001 0.000 0.298 79 F C 2.046 177.936 175.800 0.151 0.000 1.112 79 F CA 1.556 59.603 58.000 0.079 0.000 1.212 79 F CB -0.392 38.620 39.000 0.019 0.000 0.975 79 F HN -0.037 nan 8.300 nan 0.000 0.476 80 Y N -0.371 120.124 120.300 0.324 0.000 2.114 80 Y HA -0.266 4.284 4.550 0.001 0.000 0.282 80 Y C 2.313 178.286 175.900 0.122 0.000 1.165 80 Y CA 1.956 60.179 58.100 0.205 0.000 1.148 80 Y CB -0.991 37.601 38.460 0.219 0.000 0.972 80 Y HN 0.161 nan 8.280 nan 0.000 0.504 81 L N -1.405 120.027 121.223 0.348 0.000 2.044 81 L HA -0.194 4.147 4.340 0.001 0.000 0.205 81 L C 2.231 179.215 176.870 0.192 0.000 1.075 81 L CA 1.559 56.566 54.840 0.277 0.000 0.747 81 L CB -1.055 41.209 42.059 0.342 0.000 0.903 81 L HN 0.305 nan 8.230 nan 0.000 0.435 82 Y N 0.382 120.651 120.300 -0.053 0.000 2.114 82 Y HA -0.348 4.202 4.550 0.001 0.000 0.282 82 Y C 2.400 178.142 175.900 -0.262 0.000 1.165 82 Y CA 2.172 59.991 58.100 -0.468 0.000 1.148 82 Y CB -0.226 37.657 38.460 -0.961 0.000 0.972 82 Y HN 0.352 nan 8.280 nan 0.000 0.504 83 N N 0.479 119.148 118.700 -0.053 0.000 2.043 83 N HA -0.225 4.515 4.740 0.001 0.000 0.193 83 N C 1.931 177.374 175.510 -0.111 0.000 1.037 83 N CA 1.667 54.666 53.050 -0.085 0.000 0.851 83 N CB -0.690 37.744 38.487 -0.089 0.000 1.027 83 N HN 0.551 nan 8.380 nan 0.000 0.422 84 E N 0.845 121.032 120.200 -0.021 0.000 2.077 84 E HA -0.154 4.196 4.350 0.001 0.000 0.193 84 E C 2.093 178.665 176.600 -0.048 0.000 0.989 84 E CA 1.391 57.787 56.400 -0.008 0.000 0.800 84 E CB -0.185 29.553 29.700 0.063 0.000 0.746 84 E HN 0.304 nan 8.360 nan 0.000 0.452 85 L N 0.226 121.429 121.223 -0.033 0.000 2.275 85 L HA -0.045 4.295 4.340 0.001 0.000 0.215 85 L C 2.543 179.373 176.870 -0.067 0.000 1.119 85 L CA 2.200 57.059 54.840 0.031 0.000 0.790 85 L CB -1.173 40.964 42.059 0.129 0.000 0.919 85 L HN 0.102 nan 8.230 nan 0.000 0.443 86 S N -0.497 114.991 115.700 -0.353 0.000 2.383 86 S HA -0.056 4.414 4.470 0.001 0.000 0.227 86 S C 2.047 176.318 174.600 -0.550 0.000 1.026 86 S CA 1.277 58.973 58.200 -0.839 0.000 0.981 86 S CB -0.341 62.108 63.200 -1.252 0.000 0.818 86 S HN 0.695 nan 8.310 nan 0.000 0.472 87 L N 1.250 122.278 121.223 -0.325 0.000 2.127 87 L HA -0.132 4.208 4.340 0.001 0.000 0.211 87 L C 2.645 179.435 176.870 -0.135 0.000 1.089 87 L CA 1.590 56.296 54.840 -0.222 0.000 0.757 87 L CB -0.631 41.336 42.059 -0.152 0.000 0.899 87 L HN 0.513 nan 8.230 nan 0.000 0.434 88 T N -6.802 107.701 114.554 -0.086 0.000 2.971 88 T HA 0.022 4.373 4.350 0.001 0.000 0.252 88 T C 0.953 175.662 174.700 0.016 0.000 1.022 88 T CA -0.016 62.073 62.100 -0.018 0.000 0.980 88 T CB -0.020 68.852 68.868 0.007 0.000 1.044 88 T HN 0.042 nan 8.240 nan 0.000 0.501 89 T N 1.364 115.938 114.554 0.033 0.000 2.926 89 T HA 0.419 4.769 4.350 0.001 0.000 0.307 89 T C 1.516 176.230 174.700 0.024 0.000 1.059 89 T CA 0.675 62.846 62.100 0.118 0.000 1.122 89 T CB 0.919 69.971 68.868 0.306 0.000 0.972 89 T HN 0.538 nan 8.240 nan 0.000 0.545 90 E N 3.239 123.382 120.200 -0.095 0.000 2.358 90 E HA 0.082 4.432 4.350 0.001 0.000 0.195 90 E C 0.020 176.460 176.600 -0.266 0.000 1.010 90 E CA 0.935 57.173 56.400 -0.270 0.000 0.856 90 E CB -0.411 28.994 29.700 -0.491 0.000 0.795 90 E HN 0.828 nan 8.360 nan 0.000 0.504 91 Y N -1.659 118.721 120.300 0.133 0.000 2.320 91 Y HA 0.411 4.961 4.550 0.001 0.000 0.334 91 Y C 0.837 176.802 175.900 0.108 0.000 1.055 91 Y CA -0.326 57.861 58.100 0.145 0.000 1.143 91 Y CB 1.166 39.782 38.460 0.260 0.000 1.193 91 Y HN 0.313 nan 8.280 nan 0.000 0.477 92 Y N 0.799 121.106 120.300 0.013 0.000 2.738 92 Y HA -0.570 3.980 4.550 0.001 0.000 0.479 92 Y C 1.276 176.979 175.900 -0.328 0.000 1.177 92 Y CA 1.917 59.876 58.100 -0.236 0.000 2.776 92 Y CB -1.618 36.590 38.460 -0.421 0.000 1.037 92 Y HN 0.654 nan 8.280 nan 0.000 0.572 93 Y N 0.639 120.835 120.300 -0.173 0.000 2.274 93 Y HA -0.112 4.439 4.550 0.001 0.000 0.290 93 Y C -0.596 175.187 175.900 -0.196 0.000 1.145 93 Y CA 1.705 59.675 58.100 -0.218 0.000 1.203 93 Y CB -1.509 36.837 38.460 -0.191 0.000 0.984 93 Y HN 0.286 nan 8.280 nan 0.000 0.533 94 P HA -0.101 nan 4.420 nan 0.000 0.230 94 P C 0.929 178.146 177.300 -0.139 0.000 1.158 94 P CA 1.328 64.374 63.100 -0.090 0.000 0.769 94 P CB 0.018 31.666 31.700 -0.088 0.000 0.807 95 L N -1.089 120.005 121.223 -0.214 0.000 2.592 95 L HA 0.048 4.388 4.340 0.001 0.000 0.227 95 L C 2.119 178.844 176.870 -0.241 0.000 1.127 95 L CA 0.209 54.928 54.840 -0.202 0.000 0.884 95 L CB -0.438 41.461 42.059 -0.267 0.000 1.065 95 L HN -0.114 nan 8.230 nan 0.000 0.457 96 Q N 0.074 119.691 119.800 -0.305 0.000 2.197 96 Q HA -0.258 4.082 4.340 0.001 0.000 0.207 96 Q C 1.715 177.617 176.000 -0.162 0.000 0.984 96 Q CA 1.389 57.017 55.803 -0.291 0.000 0.869 96 Q CB -0.466 28.113 28.738 -0.266 0.000 0.906 96 Q HN 0.620 nan 8.270 nan 0.000 0.426 97 N N 0.061 118.688 118.700 -0.123 0.000 2.039 97 N HA -0.155 4.585 4.740 0.001 0.000 0.193 97 N C 1.645 177.146 175.510 -0.015 0.000 1.044 97 N CA 1.399 54.409 53.050 -0.065 0.000 0.847 97 N CB 0.081 38.535 38.487 -0.055 0.000 1.030 97 N HN 0.214 nan 8.380 nan 0.000 0.422 98 A N 0.988 123.812 122.820 0.006 0.000 2.019 98 A HA -0.045 4.275 4.320 0.001 0.000 0.219 98 A C 2.161 179.778 177.584 0.055 0.000 1.164 98 A CA 0.706 52.762 52.037 0.032 0.000 0.644 98 A CB -0.437 18.588 19.000 0.043 0.000 0.805 98 A HN 0.372 nan 8.150 nan 0.000 0.449 99 I N 0.139 120.739 120.570 0.051 0.000 2.233 99 I HA -0.230 3.940 4.170 0.001 0.000 0.243 99 I C 2.391 178.584 176.117 0.127 0.000 1.093 99 I CA 1.556 62.904 61.300 0.080 0.000 1.380 99 I CB -0.295 37.604 38.000 -0.168 0.000 1.067 99 I HN 0.499 nan 8.210 nan 0.000 0.413 100 I N -1.074 119.531 120.570 0.058 0.000 2.286 100 I HA -0.169 4.001 4.170 0.001 0.000 0.245 100 I C 2.196 178.375 176.117 0.103 0.000 1.104 100 I CA 1.293 62.655 61.300 0.103 0.000 1.397 100 I CB -0.817 37.220 38.000 0.061 0.000 1.072 100 I HN 0.140 nan 8.210 nan 0.000 0.417 101 E N 1.119 121.363 120.200 0.073 0.000 2.086 101 E HA -0.275 4.075 4.350 0.001 0.000 0.200 101 E C 2.084 178.708 176.600 0.040 0.000 1.012 101 E CA 2.077 58.517 56.400 0.067 0.000 0.812 101 E CB -0.383 29.373 29.700 0.093 0.000 0.743 101 E HN 0.620 nan 8.360 nan 0.000 0.453 102 F N 0.117 119.954 119.950 -0.188 0.000 2.186 102 F HA -0.236 4.291 4.527 0.001 0.000 0.299 102 F C 2.239 178.033 175.800 -0.010 0.000 1.090 102 F CA 1.436 59.217 58.000 -0.364 0.000 1.307 102 F CB -0.165 38.533 39.000 -0.502 0.000 1.019 102 F HN 0.022 nan 8.300 nan 0.000 0.489 103 Y N 0.780 121.029 120.300 -0.086 0.000 2.184 103 Y HA -0.184 4.366 4.550 0.001 0.000 0.290 103 Y C 2.765 178.602 175.900 -0.105 0.000 1.129 103 Y CA 1.825 59.852 58.100 -0.122 0.000 1.144 103 Y CB -0.574 37.860 38.460 -0.044 0.000 0.995 103 Y HN 0.143 nan 8.280 nan 0.000 0.513 104 T N -2.215 112.231 114.554 -0.180 0.000 2.962 104 T HA -0.183 4.167 4.350 0.001 0.000 0.270 104 T C 1.536 176.170 174.700 -0.110 0.000 1.088 104 T CA 1.499 63.463 62.100 -0.227 0.000 1.127 104 T CB -0.303 68.509 68.868 -0.094 0.000 0.883 104 T HN 0.572 nan 8.240 nan 0.000 0.493 105 E N -0.280 119.854 120.200 -0.109 0.000 2.318 105 E HA 0.069 4.419 4.350 0.001 0.000 0.193 105 E C -0.573 175.809 176.600 -0.365 0.000 0.998 105 E CA 0.105 56.406 56.400 -0.164 0.000 0.859 105 E CB 0.309 29.971 29.700 -0.062 0.000 0.812 105 E HN 0.730 nan 8.360 nan 0.000 0.492 106 Y N 0.441 120.531 120.300 -0.350 0.000 2.787 106 Y HA 0.246 4.796 4.550 0.001 0.000 0.352 106 Y C -0.796 174.976 175.900 -0.212 0.000 1.027 106 Y CA -1.138 56.760 58.100 -0.336 0.000 1.219 106 Y CB 0.674 38.787 38.460 -0.579 0.000 1.110 106 Y HN 0.048 nan 8.280 nan 0.000 0.614 110 N N 0.837 119.560 118.700 0.038 0.000 2.454 110 N HA 0.350 5.090 4.740 0.001 0.000 0.177 110 N C 2.284 177.837 175.510 0.072 0.000 1.049 110 N CA 1.058 54.140 53.050 0.053 0.000 0.887 110 N CB -0.482 38.026 38.487 0.036 0.000 1.095 110 N HN 0.802 nan 8.380 nan 0.000 0.446 111 S N 0.570 116.312 115.700 0.071 0.000 2.368 111 S HA 0.078 4.548 4.470 0.001 0.000 0.225 111 S C 2.028 176.688 174.600 0.100 0.000 1.030 111 S CA 1.507 59.754 58.200 0.079 0.000 0.999 111 S CB -0.290 62.955 63.200 0.076 0.000 0.844 111 S HN 0.357 nan 8.310 nan 0.000 0.459 112 I N 2.097 122.736 120.570 0.116 0.000 2.110 112 I HA -0.156 4.014 4.170 0.001 0.000 0.236 112 I C 2.287 178.502 176.117 0.164 0.000 1.068 112 I CA 0.974 62.360 61.300 0.143 0.000 1.333 112 I CB -0.473 37.590 38.000 0.104 0.000 1.054 112 I HN 0.308 nan 8.210 nan 0.000 0.402 113 N N 0.695 119.495 118.700 0.167 0.000 2.137 113 N HA -0.234 4.506 4.740 0.001 0.000 0.190 113 N C 1.881 177.492 175.510 0.169 0.000 1.017 113 N CA 1.928 55.112 53.050 0.224 0.000 0.859 113 N CB -0.106 38.514 38.487 0.222 0.000 1.002 113 N HN 0.534 nan 8.380 nan 0.000 0.428 114 E N 0.581 120.854 120.200 0.122 0.000 2.007 114 E HA -0.197 4.153 4.350 0.001 0.000 0.194 114 E C 2.236 178.887 176.600 0.085 0.000 0.999 114 E CA 2.558 59.014 56.400 0.092 0.000 0.811 114 E CB -1.421 28.322 29.700 0.073 0.000 0.762 114 E HN 0.670 nan 8.360 nan 0.000 0.450 115 K N -0.348 120.104 120.400 0.087 0.000 2.147 115 K HA 0.118 4.438 4.320 0.001 0.000 0.205 115 K C 2.230 178.875 176.600 0.075 0.000 1.049 115 K CA 2.014 58.344 56.287 0.073 0.000 0.936 115 K CB -0.599 31.945 32.500 0.073 0.000 0.722 115 K HN 0.416 nan 8.250 nan 0.000 0.446 116 M N 1.429 121.096 119.600 0.113 0.000 2.200 116 M HA -0.015 4.465 4.480 0.001 0.000 0.265 116 M C 1.681 178.000 176.300 0.031 0.000 1.066 116 M CA 1.359 56.721 55.300 0.104 0.000 1.127 116 M CB -0.109 32.617 32.600 0.210 0.000 1.379 116 M HN 0.419 nan 8.290 nan 0.000 0.420 117 N N 0.659 119.392 118.700 0.055 0.000 2.106 117 N HA -0.132 4.609 4.740 0.001 0.000 0.188 117 N C 1.885 177.413 175.510 0.032 0.000 1.029 117 N CA 2.295 55.363 53.050 0.029 0.000 0.848 117 N CB -0.629 37.896 38.487 0.064 0.000 1.007 117 N HN 0.485 nan 8.380 nan 0.000 0.423 118 K N 1.519 121.944 120.400 0.041 0.000 2.127 118 K HA -0.122 4.199 4.320 0.001 0.000 0.208 118 K C 2.326 178.947 176.600 0.035 0.000 1.047 118 K CA 1.339 57.647 56.287 0.036 0.000 0.927 118 K CB -1.152 31.369 32.500 0.035 0.000 0.716 118 K HN 0.198 nan 8.250 nan 0.000 0.450 119 L N -0.131 121.113 121.223 0.035 0.000 1.961 119 L HA -0.184 4.156 4.340 0.001 0.000 0.209 119 L C 3.562 180.478 176.870 0.077 0.000 1.075 119 L CA 1.978 56.843 54.840 0.041 0.000 0.749 119 L CB -0.871 41.204 42.059 0.027 0.000 0.890 119 L HN 0.614 nan 8.230 nan 0.000 0.433 120 Q N 0.430 120.273 119.800 0.072 0.000 2.217 120 Q HA -0.329 4.012 4.340 0.001 0.000 0.209 120 Q C 1.936 178.043 176.000 0.178 0.000 0.988 120 Q CA 2.617 58.519 55.803 0.165 0.000 0.878 120 Q CB -2.220 26.547 28.738 0.049 0.000 0.909 120 Q HN 0.741 nan 8.270 nan 0.000 0.424 121 N N 0.584 119.335 118.700 0.086 0.000 2.043 121 N HA -0.164 4.576 4.740 0.001 0.000 0.193 121 N C 2.411 177.953 175.510 0.054 0.000 1.037 121 N CA 3.665 56.748 53.050 0.054 0.000 0.851 121 N CB -1.075 37.429 38.487 0.030 0.000 1.027 121 N HN 0.972 nan 8.380 nan 0.000 0.422 122 K N 0.049 120.487 120.400 0.064 0.000 2.032 122 K HA -0.129 4.192 4.320 0.001 0.000 0.209 122 K C 2.079 178.736 176.600 0.095 0.000 1.048 122 K CA 1.773 58.097 56.287 0.063 0.000 0.927 122 K CB -1.563 30.968 32.500 0.053 0.000 0.712 122 K HN 0.811 nan 8.250 nan 0.000 0.441 123 Y N 0.498 120.777 120.300 -0.035 0.000 2.241 123 Y HA -0.149 4.401 4.550 0.001 0.000 0.286 123 Y C 1.888 177.838 175.900 0.084 0.000 1.166 123 Y CA 1.776 59.836 58.100 -0.067 0.000 1.203 123 Y CB -0.131 38.211 38.460 -0.197 0.000 0.977 123 Y HN 0.244 nan 8.280 nan 0.000 0.529 124 I N -0.264 120.206 120.570 -0.167 0.000 2.494 124 I HA -0.205 3.965 4.170 0.001 0.000 0.250 124 I C 2.373 178.499 176.117 0.015 0.000 1.112 124 I CA 1.258 62.468 61.300 -0.151 0.000 1.438 124 I CB -0.509 37.452 38.000 -0.064 0.000 1.111 124 I HN 0.206 nan 8.210 nan 0.000 0.431 125 D N 1.670 122.090 120.400 0.033 0.000 2.218 125 D HA -0.306 4.334 4.640 0.001 0.000 0.194 125 D C 2.065 178.398 176.300 0.056 0.000 1.007 125 D CA 1.804 55.843 54.000 0.066 0.000 0.879 125 D CB 0.225 41.045 40.800 0.033 0.000 0.918 125 D HN 0.361 nan 8.370 nan 0.000 0.449 126 A N 0.098 122.887 122.820 -0.053 0.000 1.882 126 A HA -0.278 4.042 4.320 0.001 0.000 0.220 126 A C 2.192 179.542 177.584 -0.390 0.000 1.253 126 A CA 2.220 54.089 52.037 -0.280 0.000 0.664 126 A CB -1.540 17.078 19.000 -0.637 0.000 0.838 126 A HN 0.461 nan 8.150 nan 0.000 0.460 127 Y N -1.616 118.482 120.300 -0.337 0.000 2.242 127 Y HA -0.185 4.366 4.550 0.001 0.000 0.291 127 Y C 2.589 178.452 175.900 -0.061 0.000 1.137 127 Y CA 1.547 59.462 58.100 -0.308 0.000 1.181 127 Y CB -0.542 37.825 38.460 -0.155 0.000 0.989 127 Y HN 0.553 nan 8.280 nan 0.000 0.527 128 H N -0.221 118.952 119.070 0.172 0.000 2.387 128 H HA -0.142 4.414 4.556 0.001 0.000 0.299 128 H C 2.137 177.565 175.328 0.166 0.000 1.099 128 H CA 1.860 58.034 56.048 0.210 0.000 1.315 128 H CB -0.119 29.724 29.762 0.136 0.000 1.380 128 H HN 0.219 nan 8.280 nan 0.000 0.513 129 V N 1.166 121.225 119.914 0.242 0.000 2.270 129 V HA -0.230 3.891 4.120 0.001 0.000 0.245 129 V C 2.919 179.090 176.094 0.129 0.000 1.043 129 V CA 1.543 63.950 62.300 0.179 0.000 1.014 129 V CB -0.509 31.395 31.823 0.137 0.000 0.645 129 V HN 0.332 nan 8.190 nan 0.000 0.447 130 I N -0.712 119.882 120.570 0.040 0.000 2.118 130 I HA -0.302 3.868 4.170 0.001 0.000 0.241 130 I C 2.369 178.599 176.117 0.188 0.000 1.070 130 I CA 2.032 63.350 61.300 0.029 0.000 1.327 130 I CB -0.417 37.473 38.000 -0.184 0.000 1.034 130 I HN 0.238 nan 8.210 nan 0.000 0.405 131 F N 0.857 120.981 119.950 0.291 0.000 2.039 131 F HA -0.191 4.337 4.527 0.001 0.000 0.294 131 F C 2.607 178.619 175.800 0.353 0.000 1.130 131 F CA 1.518 59.724 58.000 0.342 0.000 1.189 131 F CB -1.084 37.919 39.000 0.004 0.000 0.983 131 F HN -0.086 nan 8.300 nan 0.000 0.471 132 K N 0.313 120.898 120.400 0.309 0.000 2.059 132 K HA -0.302 4.018 4.320 0.001 0.000 0.212 132 K C 2.097 178.800 176.600 0.172 0.000 1.050 132 K CA 2.142 58.539 56.287 0.184 0.000 0.927 132 K CB -0.257 32.311 32.500 0.113 0.000 0.714 132 K HN 0.136 nan 8.250 nan 0.000 0.447 133 E N -0.734 119.562 120.200 0.160 0.000 2.150 133 E HA -0.072 4.279 4.350 0.001 0.000 0.193 133 E C 1.702 178.317 176.600 0.025 0.000 0.985 133 E CA 1.463 57.914 56.400 0.086 0.000 0.814 133 E CB -0.228 29.518 29.700 0.077 0.000 0.752 133 E HN 0.494 nan 8.360 nan 0.000 0.466 134 G N -0.012 108.821 108.800 0.054 0.000 2.453 134 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 134 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 134 G C 1.647 176.303 174.900 -0.407 0.000 1.147 134 G CA 0.459 45.377 45.100 -0.303 0.000 0.802 134 G HN 0.192 nan 8.290 nan 0.000 0.535 135 N N 0.898 119.617 118.700 0.032 0.000 2.069 135 N HA -0.106 4.634 4.740 0.001 0.000 0.191 135 N C 2.130 177.626 175.510 -0.023 0.000 1.031 135 N CA 1.397 54.505 53.050 0.097 0.000 0.852 135 N CB -0.268 38.376 38.487 0.262 0.000 1.018 135 N HN 0.364 nan 8.380 nan 0.000 0.423 136 L N -1.856 119.360 121.223 -0.012 0.000 2.591 136 L HA 0.350 4.690 4.340 0.001 0.000 0.228 136 L C 1.102 177.932 176.870 -0.067 0.000 1.133 136 L CA 0.963 55.788 54.840 -0.025 0.000 0.880 136 L CB -0.683 41.378 42.059 0.004 0.000 1.033 136 L HN -0.076 nan 8.230 nan 0.000 0.450 137 N N 0.876 119.499 118.700 -0.129 0.000 2.336 137 N HA 0.160 4.901 4.740 0.001 0.000 0.189 137 N C 1.461 176.860 175.510 -0.185 0.000 1.113 137 N CA 0.766 53.722 53.050 -0.156 0.000 0.858 137 N CB 0.288 38.658 38.487 -0.196 0.000 0.970 137 N HN 0.496 nan 8.380 nan 0.000 0.471 138 G N 0.392 109.077 108.800 -0.191 0.000 2.162 138 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 138 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 138 G C 0.761 175.529 174.900 -0.219 0.000 0.976 138 G CA 0.537 45.542 45.100 -0.158 0.000 0.655 138 G HN 0.525 nan 8.290 nan 0.000 0.533 139 E N -1.570 118.367 120.200 -0.439 0.000 2.358 139 E HA 0.194 4.544 4.350 0.001 0.000 0.195 139 E C 0.960 177.388 176.600 -0.287 0.000 1.010 139 E CA 1.150 57.240 56.400 -0.516 0.000 0.856 139 E CB 0.091 29.217 29.700 -0.956 0.000 0.795 139 E HN 0.887 nan 8.360 nan 0.000 0.504 140 W N -1.737 119.561 121.300 -0.004 0.000 2.799 140 W HA 0.576 5.236 4.660 0.001 0.000 0.416 140 W C -1.139 175.359 176.519 -0.034 0.000 1.108 140 W CA -0.688 56.640 57.345 -0.028 0.000 1.169 140 W CB 0.244 29.681 29.460 -0.039 0.000 1.471 140 W HN -0.296 nan 8.180 nan 0.000 0.586 141 S N 0.419 116.299 115.700 0.299 0.000 2.216 141 S HA 0.636 5.106 4.470 0.001 0.000 0.156 141 S C -0.523 174.106 174.600 0.049 0.000 1.665 141 S CA -0.124 58.167 58.200 0.152 0.000 1.262 141 S CB -0.687 62.552 63.200 0.064 0.000 1.207 141 S HN 1.623 nan 8.310 nan 0.000 0.427 142 I N 2.108 122.698 120.570 0.033 0.000 2.379 142 I HA 0.444 4.615 4.170 0.001 0.000 0.290 142 I C 0.941 177.008 176.117 -0.083 0.000 1.063 142 I CA -0.601 60.609 61.300 -0.150 0.000 1.351 142 I CB -0.126 37.660 38.000 -0.357 0.000 1.410 142 I HN 0.705 nan 8.210 nan 0.000 0.505 143 N N 3.144 121.789 118.700 -0.092 0.000 2.376 143 N HA -0.010 4.730 4.740 0.001 0.000 0.177 143 N C 0.184 175.657 175.510 -0.060 0.000 1.024 143 N CA 0.817 53.834 53.050 -0.056 0.000 0.893 143 N CB 0.280 38.739 38.487 -0.046 0.000 0.980 143 N HN 0.750 nan 8.380 nan 0.000 0.439 144 D N 0.001 120.342 120.400 -0.098 0.000 2.461 144 D HA 0.355 4.995 4.640 0.001 0.000 0.240 144 D C 1.072 177.285 176.300 -0.144 0.000 1.094 144 D CA -0.357 53.591 54.000 -0.086 0.000 0.868 144 D CB 1.654 42.413 40.800 -0.069 0.000 1.062 144 D HN -0.007 nan 8.370 nan 0.000 0.530 145 V N 4.281 124.118 119.914 -0.127 0.000 2.379 145 V HA -0.203 3.918 4.120 0.001 0.000 0.245 145 V C 2.006 178.041 176.094 -0.098 0.000 1.044 145 V CA 1.788 63.968 62.300 -0.201 0.000 1.036 145 V CB -0.510 31.116 31.823 -0.328 0.000 0.664 145 V HN 0.433 nan 8.190 nan 0.000 0.453 146 N N 0.391 119.111 118.700 0.034 0.000 2.166 146 N HA -0.077 4.664 4.740 0.001 0.000 0.186 146 N C 1.829 177.373 175.510 0.057 0.000 1.019 146 N CA 1.793 54.931 53.050 0.147 0.000 0.856 146 N CB -0.151 38.437 38.487 0.168 0.000 0.993 146 N HN 0.630 nan 8.380 nan 0.000 0.426 147 A N 0.415 123.232 122.820 -0.005 0.000 1.835 147 A HA -0.114 4.206 4.320 0.001 0.000 0.215 147 A C 2.425 179.986 177.584 -0.038 0.000 1.199 147 A CA 2.428 54.452 52.037 -0.022 0.000 0.615 147 A CB -1.334 17.640 19.000 -0.043 0.000 0.838 147 A HN 0.280 nan 8.150 nan 0.000 0.444 148 V N -2.062 117.781 119.914 -0.119 0.000 2.568 148 V HA -0.179 3.941 4.120 0.001 0.000 0.253 148 V C 2.101 178.177 176.094 -0.029 0.000 1.072 148 V CA 2.623 64.843 62.300 -0.133 0.000 1.084 148 V CB -1.176 30.360 31.823 -0.479 0.000 0.676 148 V HN 0.372 nan 8.190 nan 0.000 0.469 149 S N 0.398 116.115 115.700 0.028 0.000 2.368 149 S HA -0.140 4.331 4.470 0.001 0.000 0.225 149 S C 1.942 176.516 174.600 -0.044 0.000 1.030 149 S CA 2.005 60.304 58.200 0.165 0.000 0.999 149 S CB -0.347 63.010 63.200 0.262 0.000 0.844 149 S HN 0.717 nan 8.310 nan 0.000 0.459 150 K N 0.814 121.204 120.400 -0.017 0.000 2.025 150 K HA 0.013 4.333 4.320 0.001 0.000 0.207 150 K C 1.993 178.555 176.600 -0.062 0.000 1.049 150 K CA 1.018 57.282 56.287 -0.038 0.000 0.933 150 K CB -0.273 32.231 32.500 0.006 0.000 0.714 150 K HN 0.229 nan 8.250 nan 0.000 0.438 151 I N 1.459 122.014 120.570 -0.024 0.000 2.127 151 I HA -0.291 3.879 4.170 0.001 0.000 0.241 151 I C 2.550 178.600 176.117 -0.112 0.000 1.075 151 I CA 1.565 62.871 61.300 0.010 0.000 1.334 151 I CB -1.348 36.740 38.000 0.146 0.000 1.040 151 I HN 0.153 nan 8.210 nan 0.000 0.405 152 A N 0.950 123.620 122.820 -0.249 0.000 1.865 152 A HA -0.182 4.139 4.320 0.001 0.000 0.217 152 A C 2.612 179.845 177.584 -0.585 0.000 1.191 152 A CA 2.472 54.177 52.037 -0.553 0.000 0.623 152 A CB -1.003 17.678 19.000 -0.531 0.000 0.826 152 A HN 0.446 nan 8.150 nan 0.000 0.444 153 A N 0.128 122.532 122.820 -0.692 0.000 1.873 153 A HA -0.272 4.049 4.320 0.001 0.000 0.218 153 A C 1.941 179.502 177.584 -0.039 0.000 1.193 153 A CA 1.952 53.758 52.037 -0.384 0.000 0.629 153 A CB -1.008 17.777 19.000 -0.358 0.000 0.826 153 A HN 0.739 nan 8.150 nan 0.000 0.447 154 N N -0.351 118.331 118.700 -0.031 0.000 2.331 154 N HA 0.019 4.759 4.740 0.001 0.000 0.180 154 N C 1.924 177.432 175.510 -0.004 0.000 1.019 154 N CA 0.711 53.788 53.050 0.045 0.000 0.881 154 N CB -0.187 38.329 38.487 0.048 0.000 0.972 154 N HN 0.527 nan 8.380 nan 0.000 0.435 155 A N 0.850 123.618 122.820 -0.087 0.000 1.855 155 A HA -0.079 4.242 4.320 0.001 0.000 0.215 155 A C 2.385 179.788 177.584 -0.302 0.000 1.191 155 A CA 1.081 52.999 52.037 -0.198 0.000 0.613 155 A CB -0.783 18.088 19.000 -0.214 0.000 0.829 155 A HN 0.073 nan 8.150 nan 0.000 0.442 156 V N 1.227 120.997 119.914 -0.240 0.000 2.343 156 V HA -0.257 3.864 4.120 0.001 0.000 0.247 156 V C 2.513 178.583 176.094 -0.039 0.000 1.051 156 V CA 2.107 64.307 62.300 -0.167 0.000 1.036 156 V CB -0.955 30.869 31.823 0.002 0.000 0.654 156 V HN 0.685 nan 8.190 nan 0.000 0.451 157 N N 0.780 119.544 118.700 0.106 0.000 2.120 157 N HA -0.151 4.590 4.740 0.001 0.000 0.188 157 N C 1.912 177.464 175.510 0.070 0.000 1.024 157 N CA 1.767 54.929 53.050 0.187 0.000 0.852 157 N CB -0.238 38.390 38.487 0.236 0.000 1.003 157 N HN 0.509 nan 8.380 nan 0.000 0.424 158 G N 1.233 110.077 108.800 0.074 0.000 2.408 158 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 158 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 158 G C 1.584 176.591 174.900 0.179 0.000 1.150 158 G CA 0.306 45.534 45.100 0.213 0.000 0.776 158 G HN 0.254 nan 8.290 nan 0.000 0.542 159 I N 0.888 121.442 120.570 -0.028 0.000 2.353 159 I HA -0.055 4.116 4.170 0.001 0.000 0.248 159 I C 2.872 178.938 176.117 -0.085 0.000 1.119 159 I CA 0.517 61.775 61.300 -0.071 0.000 1.417 159 I CB -1.178 36.713 38.000 -0.182 0.000 1.078 159 I HN 0.025 nan 8.210 nan 0.000 0.421 160 V N 1.363 121.208 119.914 -0.116 0.000 2.307 160 V HA -0.225 3.896 4.120 0.001 0.000 0.245 160 V C 2.510 178.491 176.094 -0.190 0.000 1.045 160 V CA 2.469 64.657 62.300 -0.187 0.000 1.024 160 V CB -1.013 30.715 31.823 -0.157 0.000 0.651 160 V HN 0.574 nan 8.190 nan 0.000 0.449 161 T N -3.364 111.101 114.554 -0.149 0.000 3.065 161 T HA 0.110 4.460 4.350 0.001 0.000 0.252 161 T C 0.909 175.354 174.700 -0.426 0.000 1.099 161 T CA 0.407 62.359 62.100 -0.247 0.000 1.063 161 T CB -0.271 68.331 68.868 -0.443 0.000 0.948 161 T HN 0.381 nan 8.240 nan 0.000 0.506 162 F N 1.577 121.529 119.950 0.003 0.000 2.791 162 F HA 0.376 4.904 4.527 0.001 0.000 0.308 162 F C 0.971 176.758 175.800 -0.021 0.000 1.138 162 F CA -0.723 57.276 58.000 -0.001 0.000 1.294 162 F CB 0.781 39.772 39.000 -0.015 0.000 0.975 162 F HN 0.083 nan 8.300 nan 0.000 0.512 163 T N -2.806 111.782 114.554 0.056 0.000 3.262 163 T HA 0.064 4.415 4.350 0.001 0.000 0.300 163 T C 0.312 174.986 174.700 -0.043 0.000 0.959 163 T CA -0.074 62.025 62.100 -0.001 0.000 0.936 163 T CB -0.243 68.595 68.868 -0.050 0.000 1.169 163 T HN 0.075 nan 8.240 nan 0.000 0.532 164 H N 3.531 122.596 119.070 -0.009 0.000 3.792 164 H HA 0.112 4.668 4.556 0.001 0.000 0.229 164 H C 1.180 176.503 175.328 -0.009 0.000 1.632 164 H CA 0.716 56.751 56.048 -0.023 0.000 1.522 164 H CB 0.009 29.744 29.762 -0.044 0.000 1.822 164 H HN 0.704 nan 8.280 nan 0.000 0.672 165 E N 0.511 120.756 120.200 0.075 0.000 2.186 165 E HA -0.052 4.298 4.350 0.001 0.000 0.244 165 E C -0.118 176.500 176.600 0.030 0.000 1.089 165 E CA -0.227 56.206 56.400 0.054 0.000 1.667 165 E CB 0.263 29.994 29.700 0.051 0.000 3.574 165 E HN 0.217 nan 8.360 nan 0.000 1.014 166 Q N 2.737 122.547 119.800 0.015 0.000 2.454 166 Q HA 0.193 4.534 4.340 0.001 0.000 0.247 166 Q C -0.054 175.949 176.000 0.005 0.000 1.028 166 Q CA 0.282 56.090 55.803 0.008 0.000 0.910 166 Q CB 0.401 29.140 28.738 0.002 0.000 1.276 166 Q HN 0.369 nan 8.270 nan 0.000 0.489 167 N N 0.194 118.898 118.700 0.007 0.000 2.441 167 N HA -0.091 4.649 4.740 0.001 0.000 0.251 167 N C 0.348 175.857 175.510 -0.000 0.000 1.242 167 N CA -0.185 52.869 53.050 0.007 0.000 0.898 167 N CB 0.460 38.952 38.487 0.009 0.000 1.100 167 N HN 0.650 nan 8.380 nan 0.000 0.443 168 I N 1.501 122.071 120.570 -0.000 0.000 2.194 168 I HA -0.309 3.861 4.170 0.001 0.000 0.246 168 I C 1.246 177.360 176.117 -0.005 0.000 1.093 168 I CA 1.642 62.937 61.300 -0.008 0.000 1.355 168 I CB -0.749 37.250 38.000 -0.002 0.000 1.046 168 I HN 0.687 nan 8.210 nan 0.000 0.413 169 N N 0.300 119.003 118.700 0.004 0.000 2.244 169 N HA -0.167 4.574 4.740 0.001 0.000 0.183 169 N C 1.861 177.378 175.510 0.012 0.000 1.016 169 N CA 0.925 53.980 53.050 0.009 0.000 0.866 169 N CB -0.250 38.244 38.487 0.012 0.000 0.980 169 N HN 0.373 nan 8.380 nan 0.000 0.430 170 E N 0.820 121.025 120.200 0.009 0.000 2.107 170 E HA -0.039 4.311 4.350 0.001 0.000 0.191 170 E C 1.650 178.255 176.600 0.009 0.000 0.982 170 E CA 0.648 57.056 56.400 0.012 0.000 0.809 170 E CB 0.150 29.856 29.700 0.010 0.000 0.756 170 E HN 0.386 nan 8.360 nan 0.000 0.459 171 R N 0.189 120.685 120.500 -0.007 0.000 2.092 171 R HA -0.047 4.294 4.340 0.001 0.000 0.231 171 R C 2.336 178.632 176.300 -0.006 0.000 1.119 171 R CA 0.767 56.853 56.100 -0.023 0.000 0.970 171 R CB -0.229 30.032 30.300 -0.065 0.000 0.864 171 R HN 0.177 nan 8.270 nan 0.000 0.440 172 I N 1.629 122.201 120.570 0.004 0.000 2.264 172 I HA -0.259 3.911 4.170 0.001 0.000 0.248 172 I C 2.391 178.541 176.117 0.056 0.000 1.111 172 I CA 1.412 62.728 61.300 0.026 0.000 1.382 172 I CB -0.891 37.125 38.000 0.026 0.000 1.060 172 I HN 0.166 nan 8.210 nan 0.000 0.418 173 K N 1.116 121.545 120.400 0.049 0.000 2.026 173 K HA -0.141 4.179 4.320 0.001 0.000 0.208 173 K C 2.285 178.938 176.600 0.088 0.000 1.048 173 K CA 1.111 57.437 56.287 0.065 0.000 0.929 173 K CB -0.068 32.461 32.500 0.049 0.000 0.713 173 K HN 0.197 nan 8.250 nan 0.000 0.439 174 L N 0.305 121.571 121.223 0.072 0.000 2.012 174 L HA -0.217 4.124 4.340 0.001 0.000 0.210 174 L C 2.700 179.651 176.870 0.135 0.000 1.073 174 L CA 1.256 56.148 54.840 0.087 0.000 0.748 174 L CB -0.371 41.716 42.059 0.046 0.000 0.891 174 L HN 0.331 nan 8.230 nan 0.000 0.431 175 M N 0.215 119.882 119.600 0.112 0.000 2.080 175 M HA -0.205 4.275 4.480 0.001 0.000 0.260 175 M C 1.951 178.409 176.300 0.264 0.000 1.068 175 M CA 1.800 57.196 55.300 0.160 0.000 1.109 175 M CB -0.518 32.129 32.600 0.077 0.000 1.342 175 M HN 0.139 nan 8.290 nan 0.000 0.405 176 N N 0.088 118.931 118.700 0.239 0.000 2.166 176 N HA -0.178 4.563 4.740 0.001 0.000 0.186 176 N C 1.668 177.387 175.510 0.349 0.000 1.019 176 N CA 1.275 54.527 53.050 0.338 0.000 0.856 176 N CB -0.465 38.164 38.487 0.236 0.000 0.993 176 N HN 0.292 nan 8.380 nan 0.000 0.426 177 K N 0.617 121.169 120.400 0.253 0.000 2.097 177 K HA -0.031 4.290 4.320 0.001 0.000 0.205 177 K C 1.808 178.553 176.600 0.242 0.000 1.050 177 K CA 0.619 57.038 56.287 0.221 0.000 0.938 177 K CB -0.611 31.990 32.500 0.168 0.000 0.718 177 K HN 0.121 nan 8.250 nan 0.000 0.442 178 F N 0.788 120.821 119.950 0.138 0.000 2.051 178 F HA -0.151 4.377 4.527 0.001 0.000 0.296 178 F C 1.981 177.894 175.800 0.189 0.000 1.122 178 F CA 1.944 60.028 58.000 0.140 0.000 1.201 178 F CB -0.875 38.182 39.000 0.094 0.000 0.978 178 F HN 0.006 nan 8.300 nan 0.000 0.472 179 S N 0.252 115.974 115.700 0.037 0.000 2.381 179 S HA -0.381 4.089 4.470 0.001 0.000 0.230 179 S C 2.037 176.523 174.600 -0.191 0.000 1.052 179 S CA 1.825 59.981 58.200 -0.074 0.000 1.068 179 S CB -0.748 62.365 63.200 -0.145 0.000 0.918 179 S HN 0.629 nan 8.310 nan 0.000 0.448 180 Q N 0.057 119.848 119.800 -0.015 0.000 2.050 180 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 180 Q C 2.023 178.022 176.000 -0.001 0.000 0.980 180 Q CA 1.267 57.126 55.803 0.093 0.000 0.840 180 Q CB -0.116 28.777 28.738 0.257 0.000 0.898 180 Q HN 0.402 nan 8.270 nan 0.000 0.424 181 I N 0.308 120.863 120.570 -0.026 0.000 2.142 181 I HA -0.254 3.916 4.170 0.001 0.000 0.240 181 I C 2.241 178.273 176.117 -0.143 0.000 1.078 181 I CA 1.271 62.541 61.300 -0.051 0.000 1.343 181 I CB -1.464 36.542 38.000 0.010 0.000 1.046 181 I HN 0.260 nan 8.210 nan 0.000 0.405 182 F N 1.039 120.717 119.950 -0.453 0.000 2.095 182 F HA -0.276 4.251 4.527 0.001 0.000 0.298 182 F C 2.338 177.898 175.800 -0.399 0.000 1.104 182 F CA 1.479 59.192 58.000 -0.478 0.000 1.232 182 F CB -0.133 38.430 39.000 -0.729 0.000 0.987 182 F HN -0.039 nan 8.300 nan 0.000 0.475 183 L N 0.366 121.430 121.223 -0.265 0.000 2.042 183 L HA -0.256 4.085 4.340 0.001 0.000 0.210 183 L C 1.777 178.515 176.870 -0.220 0.000 1.076 183 L CA 1.830 56.485 54.840 -0.309 0.000 0.749 183 L CB -1.579 40.364 42.059 -0.193 0.000 0.893 183 L HN 0.138 nan 8.230 nan 0.000 0.432 184 N N -1.043 117.567 118.700 -0.150 0.000 2.521 184 N HA -0.004 4.737 4.740 0.001 0.000 0.188 184 N C 1.195 176.619 175.510 -0.143 0.000 1.146 184 N CA 0.652 53.645 53.050 -0.096 0.000 0.893 184 N CB 0.006 38.472 38.487 -0.035 0.000 0.975 184 N HN 0.305 nan 8.380 nan 0.000 0.451 185 G N 0.007 108.656 108.800 -0.251 0.000 3.949 185 G HA2 0.421 4.381 3.960 0.001 0.000 0.295 185 G HA3 0.421 4.381 3.960 0.001 0.000 0.295 185 G C -0.455 174.238 174.900 -0.345 0.000 1.286 185 G CA -0.139 44.796 45.100 -0.275 0.000 1.171 185 G HN 0.057 nan 8.290 nan 0.000 0.586 186 L N -0.603 120.455 121.223 -0.275 0.000 2.376 186 L HA 0.764 5.104 4.340 0.001 0.000 0.258 186 L C -0.306 176.502 176.870 -0.104 0.000 1.013 186 L CA -0.740 53.945 54.840 -0.258 0.000 0.822 186 L CB 2.479 44.313 42.059 -0.374 0.000 1.388 186 L HN 0.082 nan 8.230 nan 0.000 0.413 187 S N 0.000 115.666 115.700 -0.057 0.000 2.498 187 S HA 0.000 4.470 4.470 0.001 0.000 0.327 187 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 187 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517