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 1a6i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 3 R N 1.711 122.182 120.500 -0.048 0.000 2.340 3 R HA 0.453 4.793 4.340 -0.001 0.000 0.300 3 R C -0.531 175.708 176.300 -0.101 0.000 1.069 3 R CA -0.239 55.823 56.100 -0.064 0.000 0.984 3 R CB 0.289 30.562 30.300 -0.044 0.000 1.003 3 R HN 0.572 nan 8.270 nan 0.000 0.459 4 L N 4.731 125.856 121.223 -0.164 0.000 2.956 4 L HA 0.270 4.609 4.340 -0.001 0.000 0.232 4 L C -0.740 175.975 176.870 -0.258 0.000 1.291 4 L CA -0.412 54.242 54.840 -0.309 0.000 1.122 4 L CB 0.264 41.938 42.059 -0.640 0.000 1.461 4 L HN 0.493 nan 8.230 nan 0.000 0.470 5 D N 0.300 120.636 120.400 -0.106 0.000 2.210 5 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 5 D C 0.947 177.239 176.300 -0.014 0.000 1.062 5 D CA -0.383 53.600 54.000 -0.028 0.000 0.891 5 D CB 2.226 43.020 40.800 -0.011 0.000 1.186 5 D HN 0.032 nan 8.370 nan 0.000 0.432 6 K N 1.143 121.561 120.400 0.029 0.000 2.071 6 K HA -0.277 4.043 4.320 -0.001 0.000 0.217 6 K C 1.630 178.233 176.600 0.005 0.000 1.054 6 K CA 2.311 58.616 56.287 0.029 0.000 0.937 6 K CB 0.003 32.526 32.500 0.039 0.000 0.719 6 K HN 0.405 nan 8.250 nan 0.000 0.454 7 S N 0.859 116.560 115.700 0.003 0.000 2.353 7 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 7 S C 1.756 176.350 174.600 -0.010 0.000 1.035 7 S CA 1.166 59.364 58.200 -0.003 0.000 1.025 7 S CB -0.363 62.837 63.200 -0.000 0.000 0.902 7 S HN 0.249 nan 8.310 nan 0.000 0.440 8 K N 1.254 121.645 120.400 -0.016 0.000 2.057 8 K HA 0.048 4.367 4.320 -0.001 0.000 0.207 8 K C 2.300 178.885 176.600 -0.025 0.000 1.049 8 K CA 0.949 57.223 56.287 -0.021 0.000 0.931 8 K CB -1.169 31.312 32.500 -0.031 0.000 0.714 8 K HN 0.357 nan 8.250 nan 0.000 0.440 9 V N 1.964 121.859 119.914 -0.031 0.000 2.261 9 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 9 V C 2.429 178.511 176.094 -0.021 0.000 1.047 9 V CA 1.580 63.864 62.300 -0.027 0.000 1.015 9 V CB -0.419 31.391 31.823 -0.021 0.000 0.642 9 V HN 0.193 nan 8.190 nan 0.000 0.446 10 I N 0.400 120.957 120.570 -0.021 0.000 2.163 10 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 10 I C 2.482 178.575 176.117 -0.041 0.000 1.085 10 I CA 1.857 63.137 61.300 -0.033 0.000 1.347 10 I CB -0.513 37.469 38.000 -0.030 0.000 1.044 10 I HN 0.367 nan 8.210 nan 0.000 0.408 11 N N 0.522 119.207 118.700 -0.024 0.000 2.166 11 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 11 N C 1.955 177.460 175.510 -0.009 0.000 1.019 11 N CA 1.480 54.522 53.050 -0.012 0.000 0.856 11 N CB -0.069 38.421 38.487 0.005 0.000 0.993 11 N HN 0.161 nan 8.380 nan 0.000 0.426 12 S N 0.060 115.754 115.700 -0.011 0.000 2.368 12 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 12 S C 2.016 176.609 174.600 -0.011 0.000 1.029 12 S CA 1.050 59.247 58.200 -0.006 0.000 0.988 12 S CB -0.410 62.785 63.200 -0.009 0.000 0.838 12 S HN 0.547 nan 8.310 nan 0.000 0.462 13 A N 1.261 124.067 122.820 -0.023 0.000 1.902 13 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 13 A C 2.023 179.576 177.584 -0.051 0.000 1.181 13 A CA 1.173 53.191 52.037 -0.032 0.000 0.623 13 A CB -0.608 18.369 19.000 -0.038 0.000 0.818 13 A HN 0.372 nan 8.150 nan 0.000 0.443 14 L N -0.219 120.954 121.223 -0.083 0.000 2.093 14 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 14 L C 2.351 179.220 176.870 -0.001 0.000 1.085 14 L CA 2.204 56.956 54.840 -0.147 0.000 0.755 14 L CB -0.872 41.035 42.059 -0.253 0.000 0.904 14 L HN 0.638 nan 8.230 nan 0.000 0.435 15 E N -0.795 119.422 120.200 0.028 0.000 2.047 15 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 15 E C 2.219 178.842 176.600 0.039 0.000 0.987 15 E CA 1.018 57.451 56.400 0.055 0.000 0.799 15 E CB -0.094 29.628 29.700 0.038 0.000 0.752 15 E HN 0.284 nan 8.360 nan 0.000 0.449 16 L N 0.798 122.032 121.223 0.017 0.000 2.093 16 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 16 L C 2.227 179.105 176.870 0.014 0.000 1.085 16 L CA 1.149 55.996 54.840 0.012 0.000 0.755 16 L CB -0.507 41.554 42.059 0.003 0.000 0.904 16 L HN 0.258 nan 8.230 nan 0.000 0.435 17 L N 0.022 121.251 121.223 0.010 0.000 2.012 17 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 17 L C 2.187 179.083 176.870 0.045 0.000 1.073 17 L CA 1.775 56.624 54.840 0.015 0.000 0.748 17 L CB -1.071 40.981 42.059 -0.011 0.000 0.891 17 L HN 0.357 nan 8.230 nan 0.000 0.431 18 N N -0.276 118.472 118.700 0.079 0.000 2.289 18 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 18 N C 1.696 177.227 175.510 0.034 0.000 1.016 18 N CA 1.236 54.332 53.050 0.076 0.000 0.872 18 N CB 0.009 38.557 38.487 0.101 0.000 0.973 18 N HN 0.586 nan 8.380 nan 0.000 0.433 19 E N -0.499 119.717 120.200 0.027 0.000 2.075 19 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 19 E C 1.688 178.292 176.600 0.007 0.000 0.969 19 E CA 0.981 57.389 56.400 0.013 0.000 0.815 19 E CB 0.285 29.992 29.700 0.012 0.000 0.776 19 E HN 0.272 nan 8.360 nan 0.000 0.457 20 V N -2.858 117.060 119.914 0.007 0.000 3.661 20 V HA 0.454 4.573 4.120 -0.001 0.000 0.271 20 V C 0.731 176.824 176.094 -0.002 0.000 1.315 20 V CA 0.297 62.597 62.300 0.001 0.000 1.072 20 V CB -0.025 31.799 31.823 0.001 0.000 0.830 20 V HN 0.273 nan 8.190 nan 0.000 0.443 21 G N 0.426 109.227 108.800 0.002 0.000 2.756 21 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.678 21 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.678 21 G C 0.212 175.109 174.900 -0.004 0.000 1.349 21 G CA -0.007 45.092 45.100 -0.002 0.000 0.847 21 G HN 0.608 nan 8.290 nan 0.000 0.548 22 I N -0.064 120.502 120.570 -0.007 0.000 2.439 22 I HA -0.020 4.149 4.170 -0.001 0.000 0.251 22 I C 2.323 178.435 176.117 -0.008 0.000 1.139 22 I CA 2.222 63.517 61.300 -0.008 0.000 1.438 22 I CB -0.056 37.938 38.000 -0.009 0.000 1.085 22 I HN 0.706 nan 8.210 nan 0.000 0.427 23 E N 0.535 120.729 120.200 -0.010 0.000 2.112 23 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 23 E C 1.921 178.518 176.600 -0.006 0.000 0.979 23 E CA 1.089 57.484 56.400 -0.009 0.000 0.814 23 E CB -0.345 29.348 29.700 -0.012 0.000 0.762 23 E HN 0.539 nan 8.360 nan 0.000 0.460 24 G N 0.347 109.144 108.800 -0.006 0.000 2.848 24 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.208 24 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.208 24 G C 0.116 175.015 174.900 -0.001 0.000 1.152 24 G CA -0.278 44.820 45.100 -0.003 0.000 0.789 24 G HN 0.127 nan 8.290 nan 0.000 0.531 25 L N 2.582 123.805 121.223 -0.001 0.000 2.260 25 L HA 0.599 4.939 4.340 -0.001 0.000 0.289 25 L C 0.124 176.996 176.870 0.003 0.000 1.057 25 L CA -0.257 54.583 54.840 -0.000 0.000 0.811 25 L CB 1.219 43.276 42.059 -0.004 0.000 1.184 25 L HN 0.068 nan 8.230 nan 0.000 0.429 26 T N -1.049 113.509 114.554 0.007 0.000 2.901 26 T HA 0.337 4.687 4.350 -0.001 0.000 0.293 26 T C 1.047 175.758 174.700 0.019 0.000 1.084 26 T CA -0.036 62.072 62.100 0.013 0.000 1.008 26 T CB 1.417 70.294 68.868 0.014 0.000 1.170 26 T HN 0.567 nan 8.240 nan 0.000 0.509 27 T N -0.435 114.136 114.554 0.029 0.000 2.867 27 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 27 T C 1.846 176.571 174.700 0.042 0.000 1.057 27 T CA 0.631 62.755 62.100 0.041 0.000 1.136 27 T CB -0.373 68.532 68.868 0.061 0.000 0.874 27 T HN 0.628 nan 8.240 nan 0.000 0.466 28 R N 1.510 122.032 120.500 0.037 0.000 2.080 28 R HA -0.045 4.294 4.340 -0.001 0.000 0.236 28 R C 2.677 178.992 176.300 0.025 0.000 1.137 28 R CA 1.699 57.819 56.100 0.032 0.000 0.943 28 R CB -0.244 30.070 30.300 0.024 0.000 0.846 28 R HN 0.466 nan 8.270 nan 0.000 0.431 29 K N 0.592 121.004 120.400 0.019 0.000 2.148 29 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 29 K C 2.144 178.753 176.600 0.014 0.000 1.050 29 K CA 0.683 56.978 56.287 0.014 0.000 0.942 29 K CB -0.106 32.400 32.500 0.010 0.000 0.724 29 K HN 0.187 nan 8.250 nan 0.000 0.446 30 L N 0.939 122.172 121.223 0.017 0.000 2.027 30 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 30 L C 2.387 179.268 176.870 0.019 0.000 1.074 30 L CA 1.454 56.303 54.840 0.015 0.000 0.745 30 L CB -0.577 41.492 42.059 0.017 0.000 0.898 30 L HN 0.173 nan 8.230 nan 0.000 0.433 31 A N -0.617 122.220 122.820 0.029 0.000 1.908 31 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 31 A C 2.189 179.786 177.584 0.022 0.000 1.181 31 A CA 2.007 54.064 52.037 0.034 0.000 0.627 31 A CB -0.657 18.372 19.000 0.048 0.000 0.818 31 A HN 0.650 nan 8.150 nan 0.000 0.445 32 Q N -0.691 119.120 119.800 0.019 0.000 2.230 32 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 32 Q C 2.008 178.014 176.000 0.008 0.000 0.963 32 Q CA 1.751 57.562 55.803 0.013 0.000 0.866 32 Q CB -0.063 28.682 28.738 0.012 0.000 0.931 32 Q HN 0.606 nan 8.270 nan 0.000 0.452 33 K N 0.304 120.709 120.400 0.008 0.000 2.031 33 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 33 K C 1.838 178.439 176.600 0.002 0.000 1.049 33 K CA 1.066 57.356 56.287 0.005 0.000 0.939 33 K CB -0.117 32.386 32.500 0.005 0.000 0.717 33 K HN 0.235 nan 8.250 nan 0.000 0.438 34 L N -0.278 120.945 121.223 0.001 0.000 2.291 34 L HA 0.110 4.449 4.340 -0.001 0.000 0.214 34 L C 0.789 177.656 176.870 -0.005 0.000 1.120 34 L CA 0.558 55.394 54.840 -0.006 0.000 0.799 34 L CB -0.352 41.700 42.059 -0.012 0.000 0.925 34 L HN 0.584 nan 8.230 nan 0.000 0.446 35 G N 0.763 109.564 108.800 0.001 0.000 2.368 35 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.290 35 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.290 35 G C -0.540 174.361 174.900 0.002 0.000 1.098 35 G CA 0.202 45.303 45.100 0.001 0.000 1.073 35 G HN 0.118 nan 8.290 nan 0.000 0.511 36 V N 0.032 119.952 119.914 0.010 0.000 3.048 36 V HA 0.556 4.675 4.120 -0.001 0.000 0.303 36 V C -0.389 175.723 176.094 0.029 0.000 1.214 36 V CA -1.187 61.122 62.300 0.016 0.000 0.984 36 V CB 2.027 33.859 31.823 0.014 0.000 1.054 36 V HN 0.417 nan 8.190 nan 0.000 0.430 37 E N 3.229 123.449 120.200 0.033 0.000 2.413 37 E HA 0.108 4.458 4.350 -0.001 0.000 0.263 37 E C 0.880 177.518 176.600 0.063 0.000 1.015 37 E CA 0.093 56.516 56.400 0.039 0.000 0.916 37 E CB 0.836 30.555 29.700 0.032 0.000 0.947 37 E HN 0.637 nan 8.360 nan 0.000 0.440 38 Q N 2.050 121.887 119.800 0.060 0.000 2.133 38 Q HA -0.194 4.146 4.340 -0.001 0.000 0.208 38 Q C -0.732 175.345 176.000 0.129 0.000 0.991 38 Q CA 1.797 57.651 55.803 0.085 0.000 0.867 38 Q CB -0.842 27.932 28.738 0.061 0.000 0.911 38 Q HN 0.412 nan 8.270 nan 0.000 0.417 39 P HA -0.064 nan 4.420 nan 0.000 0.223 39 P C 0.944 178.375 177.300 0.218 0.000 1.151 39 P CA 1.179 64.359 63.100 0.134 0.000 0.787 39 P CB 0.053 31.788 31.700 0.058 0.000 0.788 40 T N -0.121 114.535 114.554 0.169 0.000 2.737 40 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 40 T C 1.632 176.520 174.700 0.314 0.000 1.038 40 T CA 0.887 63.098 62.100 0.186 0.000 1.144 40 T CB -0.854 68.078 68.868 0.106 0.000 0.866 40 T HN 0.013 nan 8.240 nan 0.000 0.434 41 L N 0.533 121.909 121.223 0.256 0.000 2.046 41 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 41 L C 2.139 179.194 176.870 0.308 0.000 1.077 41 L CA 1.621 56.621 54.840 0.267 0.000 0.747 41 L CB -0.943 41.211 42.059 0.160 0.000 0.896 41 L HN 0.323 nan 8.230 nan 0.000 0.432 42 Y N -1.368 119.033 120.300 0.168 0.000 2.181 42 Y HA -0.356 4.193 4.550 -0.002 0.000 0.284 42 Y C 2.256 178.236 175.900 0.134 0.000 1.179 42 Y CA 2.120 60.294 58.100 0.124 0.000 1.179 42 Y CB -0.710 37.803 38.460 0.088 0.000 0.973 42 Y HN 0.421 nan 8.280 nan 0.000 0.519 43 W N 0.429 121.755 121.300 0.043 0.000 2.350 43 W HA -0.240 4.420 4.660 0.001 0.000 0.289 43 W C 2.287 178.598 176.519 -0.347 0.000 1.215 43 W CA 2.457 59.707 57.345 -0.158 0.000 1.236 43 W CB -0.231 29.127 29.460 -0.170 0.000 1.130 43 W HN 0.206 nan 8.180 nan 0.000 0.541 44 H N -2.044 117.173 119.070 0.245 0.000 2.388 44 H HA 0.154 4.709 4.556 -0.001 0.000 0.304 44 H C 0.007 175.307 175.328 -0.046 0.000 1.049 44 H CA 1.199 57.330 56.048 0.137 0.000 1.371 44 H CB -0.445 29.441 29.762 0.206 0.000 1.436 44 H HN -0.235 nan 8.280 nan 0.000 0.544 45 V N 3.354 123.306 119.914 0.064 0.000 2.376 45 V HA 0.115 4.235 4.120 -0.001 0.000 0.287 45 V C 0.736 176.743 176.094 -0.144 0.000 1.015 45 V CA -0.655 61.626 62.300 -0.032 0.000 0.834 45 V CB 2.153 33.991 31.823 0.026 0.000 1.001 45 V HN 0.155 nan 8.190 nan 0.000 0.428 46 K N 3.215 123.464 120.400 -0.253 0.000 2.217 46 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 46 K C 0.506 177.052 176.600 -0.090 0.000 1.051 46 K CA 0.985 57.054 56.287 -0.363 0.000 0.952 46 K CB -0.058 32.237 32.500 -0.342 0.000 0.736 46 K HN 0.958 nan 8.250 nan 0.000 0.453 47 N N -2.149 116.528 118.700 -0.039 0.000 3.355 47 N HA 0.032 4.771 4.740 -0.001 0.000 0.238 47 N C 0.032 175.544 175.510 0.004 0.000 1.466 47 N CA -0.717 52.342 53.050 0.014 0.000 0.882 47 N CB 0.778 39.278 38.487 0.021 0.000 1.406 47 N HN -0.272 nan 8.380 nan 0.000 0.500 48 K N -0.470 119.938 120.400 0.012 0.000 2.097 48 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 48 K C 1.713 178.310 176.600 -0.006 0.000 1.049 48 K CA 1.362 57.652 56.287 0.004 0.000 0.933 48 K CB -0.051 32.453 32.500 0.007 0.000 0.717 48 K HN 0.469 nan 8.250 nan 0.000 0.442 49 R N 0.739 121.235 120.500 -0.008 0.000 2.083 49 R HA -0.076 4.263 4.340 -0.001 0.000 0.237 49 R C 1.940 178.227 176.300 -0.021 0.000 1.137 49 R CA 1.883 57.975 56.100 -0.014 0.000 0.951 49 R CB -0.772 29.520 30.300 -0.013 0.000 0.851 49 R HN 0.283 nan 8.270 nan 0.000 0.434 50 A N 0.219 123.024 122.820 -0.026 0.000 1.972 50 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 50 A C 2.045 179.612 177.584 -0.029 0.000 1.169 50 A CA 1.411 53.428 52.037 -0.035 0.000 0.635 50 A CB -0.612 18.357 19.000 -0.051 0.000 0.810 50 A HN 0.370 nan 8.150 nan 0.000 0.446 51 L N -0.989 120.220 121.223 -0.022 0.000 2.072 51 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 51 L C 2.125 178.981 176.870 -0.024 0.000 1.079 51 L CA 1.368 56.196 54.840 -0.020 0.000 0.752 51 L CB -0.524 41.528 42.059 -0.012 0.000 0.906 51 L HN 0.239 nan 8.230 nan 0.000 0.436 52 L N -0.221 120.989 121.223 -0.022 0.000 1.989 52 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 52 L C 2.321 179.177 176.870 -0.023 0.000 1.071 52 L CA 1.736 56.562 54.840 -0.023 0.000 0.749 52 L CB -1.477 40.570 42.059 -0.020 0.000 0.890 52 L HN 0.318 nan 8.230 nan 0.000 0.431 53 D N -0.510 119.876 120.400 -0.025 0.000 2.133 53 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 53 D C 2.160 178.449 176.300 -0.019 0.000 0.997 53 D CA 1.584 55.569 54.000 -0.025 0.000 0.840 53 D CB -0.084 40.698 40.800 -0.029 0.000 0.947 53 D HN 0.365 nan 8.370 nan 0.000 0.452 54 A N 0.215 123.022 122.820 -0.022 0.000 1.930 54 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 54 A C 2.160 179.730 177.584 -0.024 0.000 1.175 54 A CA 0.749 52.774 52.037 -0.020 0.000 0.627 54 A CB -0.543 18.444 19.000 -0.021 0.000 0.815 54 A HN 0.129 nan 8.150 nan 0.000 0.443 55 L N -0.283 120.919 121.223 -0.035 0.000 2.017 55 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 55 L C 2.979 179.831 176.870 -0.030 0.000 1.073 55 L CA 1.939 56.744 54.840 -0.059 0.000 0.745 55 L CB -0.905 41.111 42.059 -0.073 0.000 0.894 55 L HN 0.393 nan 8.230 nan 0.000 0.432 56 A N -1.202 121.621 122.820 0.005 0.000 1.883 56 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 56 A C 2.376 180.013 177.584 0.087 0.000 1.186 56 A CA 2.036 54.111 52.037 0.064 0.000 0.624 56 A CB -1.001 18.033 19.000 0.057 0.000 0.822 56 A HN 0.219 nan 8.150 nan 0.000 0.444 57 V N -0.035 119.908 119.914 0.049 0.000 2.295 57 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 57 V C 2.638 178.765 176.094 0.055 0.000 1.049 57 V CA 2.504 64.835 62.300 0.051 0.000 1.024 57 V CB -0.723 31.112 31.823 0.019 0.000 0.648 57 V HN 0.729 nan 8.190 nan 0.000 0.447 58 E N 0.384 120.599 120.200 0.025 0.000 2.077 58 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 58 E C 1.951 178.587 176.600 0.059 0.000 0.989 58 E CA 1.602 58.012 56.400 0.017 0.000 0.800 58 E CB -0.394 29.290 29.700 -0.027 0.000 0.746 58 E HN 0.594 nan 8.360 nan 0.000 0.452 59 I N 0.095 120.706 120.570 0.068 0.000 2.163 59 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 59 I C 2.323 178.601 176.117 0.267 0.000 1.085 59 I CA 1.073 62.482 61.300 0.182 0.000 1.347 59 I CB -0.279 37.800 38.000 0.131 0.000 1.044 59 I HN 0.191 nan 8.210 nan 0.000 0.408 60 L N 0.287 121.636 121.223 0.210 0.000 2.005 60 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 60 L C 2.851 179.851 176.870 0.216 0.000 1.072 60 L CA 1.408 56.401 54.840 0.255 0.000 0.744 60 L CB -0.809 41.407 42.059 0.262 0.000 0.895 60 L HN 0.230 nan 8.230 nan 0.000 0.433 61 A N -0.130 122.768 122.820 0.130 0.000 2.024 61 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 61 A C 2.356 179.952 177.584 0.019 0.000 1.164 61 A CA 1.781 53.858 52.037 0.066 0.000 0.643 61 A CB -0.519 18.504 19.000 0.037 0.000 0.806 61 A HN 0.336 nan 8.150 nan 0.000 0.451 62 R N -2.500 117.999 120.500 -0.002 0.000 2.280 62 R HA 0.108 4.447 4.340 -0.001 0.000 0.195 62 R C 0.893 176.908 176.300 -0.476 0.000 0.935 62 R CA 0.985 56.959 56.100 -0.211 0.000 1.033 62 R CB 0.026 30.192 30.300 -0.223 0.000 0.964 62 R HN 0.723 nan 8.270 nan 0.000 0.489 63 H N -4.068 115.087 119.070 0.141 0.000 3.838 63 H HA 0.123 4.678 4.556 -0.001 0.000 0.255 63 H C -0.259 175.188 175.328 0.198 0.000 1.074 63 H CA -0.285 55.847 56.048 0.139 0.000 1.143 63 H CB 0.359 30.192 29.762 0.118 0.000 1.479 63 H HN 0.020 nan 8.280 nan 0.000 0.644 64 H N 2.690 121.879 119.070 0.198 0.000 2.970 64 H HA 0.052 4.608 4.556 -0.001 0.000 0.226 64 H C 0.047 175.454 175.328 0.132 0.000 1.909 64 H CA -0.786 55.370 56.048 0.181 0.000 1.388 64 H CB -0.497 29.383 29.762 0.196 0.000 1.773 64 H HN 0.484 nan 8.280 nan 0.000 0.559 65 D N 0.498 120.990 120.400 0.154 0.000 2.224 65 D HA -0.182 4.458 4.640 -0.001 0.000 0.205 65 D C 0.488 176.757 176.300 -0.052 0.000 0.965 65 D CA 0.584 54.600 54.000 0.025 0.000 0.852 65 D CB -0.422 40.408 40.800 0.050 0.000 0.947 65 D HN 0.369 nan 8.370 nan 0.000 0.494 66 Y N 1.262 121.537 120.300 -0.041 0.000 2.880 66 Y HA 0.276 4.825 4.550 -0.001 0.000 0.386 66 Y C 1.175 176.979 175.900 -0.159 0.000 1.172 66 Y CA -1.090 56.987 58.100 -0.038 0.000 1.770 66 Y CB -0.108 38.381 38.460 0.048 0.000 1.809 66 Y HN 0.033 nan 8.280 nan 0.000 0.472 67 S N -0.781 114.783 115.700 -0.227 0.000 2.478 67 S HA 0.211 4.680 4.470 -0.001 0.000 0.222 67 S C 0.234 174.879 174.600 0.076 0.000 1.008 67 S CA 0.142 58.185 58.200 -0.261 0.000 0.928 67 S CB 0.222 63.158 63.200 -0.440 0.000 0.781 67 S HN 0.295 nan 8.310 nan 0.000 0.518 68 L N 2.750 123.990 121.223 0.028 0.000 2.362 68 L HA 0.533 4.872 4.340 -0.001 0.000 0.271 68 L C -2.623 174.206 176.870 -0.068 0.000 1.002 68 L CA -2.695 52.127 54.840 -0.029 0.000 0.818 68 L CB 1.988 43.976 42.059 -0.118 0.000 1.298 68 L HN -0.040 nan 8.230 nan 0.000 0.420 69 P HA 0.073 nan 4.420 nan 0.000 0.267 69 P C -0.634 176.499 177.300 -0.278 0.000 1.205 69 P CA -0.253 62.552 63.100 -0.492 0.000 0.765 69 P CB 1.078 31.665 31.700 -1.854 0.000 0.828 70 A N 4.057 126.839 122.820 -0.062 0.000 2.492 70 A HA 0.431 4.750 4.320 -0.001 0.000 0.254 70 A C 0.905 178.486 177.584 -0.006 0.000 1.091 70 A CA -0.211 51.799 52.037 -0.045 0.000 0.768 70 A CB -0.395 18.624 19.000 0.033 0.000 1.028 70 A HN 0.695 nan 8.150 nan 0.000 0.498 71 A N 2.412 125.226 122.820 -0.008 0.000 2.580 71 A HA 0.446 4.765 4.320 -0.001 0.000 0.244 71 A C 1.505 179.140 177.584 0.084 0.000 1.045 71 A CA 0.871 52.934 52.037 0.043 0.000 0.761 71 A CB -0.831 18.185 19.000 0.027 0.000 0.962 71 A HN 2.797 nan 8.150 nan 0.000 0.512 72 G N 1.448 110.328 108.800 0.135 0.000 2.291 72 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.271 72 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.271 72 G C -0.227 174.763 174.900 0.151 0.000 1.099 72 G CA 0.483 45.661 45.100 0.131 0.000 0.919 72 G HN 1.228 nan 8.290 nan 0.000 0.496 73 E N -0.180 120.157 120.200 0.228 0.000 2.343 73 E HA 0.686 5.035 4.350 -0.001 0.000 0.270 73 E C 0.620 177.419 176.600 0.331 0.000 0.895 73 E CA -0.242 56.302 56.400 0.239 0.000 0.767 73 E CB 1.407 31.253 29.700 0.244 0.000 1.248 73 E HN 0.559 nan 8.360 nan 0.000 0.440 74 S N 2.898 118.737 115.700 0.232 0.000 2.580 74 S HA 0.061 4.530 4.470 -0.001 0.000 0.274 74 S C 1.394 176.206 174.600 0.353 0.000 1.329 74 S CA -0.609 57.699 58.200 0.180 0.000 1.036 74 S CB 0.266 63.444 63.200 -0.037 0.000 0.919 74 S HN 0.811 nan 8.310 nan 0.000 0.515 75 W N 2.023 123.535 121.300 0.354 0.000 2.342 75 W HA -0.206 4.453 4.660 -0.001 0.000 0.297 75 W C 1.077 177.854 176.519 0.429 0.000 1.213 75 W CA 1.168 58.809 57.345 0.495 0.000 1.251 75 W CB -1.246 28.400 29.460 0.309 0.000 1.136 75 W HN 0.662 nan 8.180 nan 0.000 0.526 76 Q N 1.438 121.020 119.800 -0.363 0.000 2.020 76 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 76 Q C 2.679 178.647 176.000 -0.053 0.000 0.982 76 Q CA 2.909 58.479 55.803 -0.389 0.000 0.838 76 Q CB -0.936 27.421 28.738 -0.636 0.000 0.899 76 Q HN 0.181 nan 8.270 nan 0.000 0.423 77 S N -0.533 115.158 115.700 -0.014 0.000 2.368 77 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 77 S C 1.517 176.152 174.600 0.059 0.000 1.030 77 S CA 1.075 59.284 58.200 0.016 0.000 0.999 77 S CB -0.368 62.862 63.200 0.050 0.000 0.844 77 S HN 0.448 nan 8.310 nan 0.000 0.459 78 F N 2.427 122.439 119.950 0.102 0.000 2.046 78 F HA -0.083 4.443 4.527 -0.001 0.000 0.297 78 F C 1.801 177.657 175.800 0.092 0.000 1.123 78 F CA 1.625 59.688 58.000 0.105 0.000 1.199 78 F CB -0.786 38.336 39.000 0.204 0.000 0.972 78 F HN 0.149 nan 8.300 nan 0.000 0.474 79 L N 0.151 121.273 121.223 -0.169 0.000 2.129 79 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 79 L C 2.775 179.548 176.870 -0.162 0.000 1.087 79 L CA 1.779 56.482 54.840 -0.229 0.000 0.757 79 L CB -0.827 41.337 42.059 0.175 0.000 0.896 79 L HN 0.238 nan 8.230 nan 0.000 0.434 80 R N 0.388 120.823 120.500 -0.108 0.000 2.055 80 R HA -0.131 4.208 4.340 -0.001 0.000 0.228 80 R C 2.195 178.414 176.300 -0.135 0.000 1.143 80 R CA 1.588 57.632 56.100 -0.093 0.000 0.945 80 R CB -0.101 30.146 30.300 -0.088 0.000 0.841 80 R HN 0.348 nan 8.270 nan 0.000 0.429 81 N N 1.204 119.736 118.700 -0.279 0.000 2.104 81 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 81 N C 1.482 176.811 175.510 -0.302 0.000 1.024 81 N CA 1.226 54.006 53.050 -0.450 0.000 0.853 81 N CB -0.730 37.078 38.487 -1.132 0.000 1.008 81 N HN 0.401 nan 8.380 nan 0.000 0.424 82 N N 1.081 119.593 118.700 -0.313 0.000 2.084 82 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 82 N C 1.521 177.094 175.510 0.104 0.000 1.030 82 N CA 1.411 54.394 53.050 -0.113 0.000 0.849 82 N CB 0.020 38.180 38.487 -0.546 0.000 1.012 82 N HN 0.177 nan 8.380 nan 0.000 0.423 83 A N 1.238 124.100 122.820 0.070 0.000 1.930 83 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 83 A C 2.357 180.134 177.584 0.323 0.000 1.175 83 A CA 1.051 53.246 52.037 0.265 0.000 0.627 83 A CB -0.413 18.766 19.000 0.299 0.000 0.815 83 A HN 0.350 nan 8.150 nan 0.000 0.443 84 M N -1.023 118.719 119.600 0.236 0.000 2.132 84 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 84 M C 2.544 178.919 176.300 0.125 0.000 1.065 84 M CA 1.681 57.099 55.300 0.197 0.000 1.122 84 M CB -0.371 32.312 32.600 0.138 0.000 1.365 84 M HN 0.522 nan 8.290 nan 0.000 0.411 85 S N 0.345 116.160 115.700 0.191 0.000 2.356 85 S HA -0.153 4.316 4.470 -0.001 0.000 0.223 85 S C 1.756 176.474 174.600 0.197 0.000 1.032 85 S CA 1.094 59.462 58.200 0.281 0.000 1.005 85 S CB -0.326 63.179 63.200 0.508 0.000 0.867 85 S HN 0.427 nan 8.310 nan 0.000 0.449 86 F N 2.906 122.763 119.950 -0.154 0.000 2.095 86 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 86 F C 2.421 178.048 175.800 -0.290 0.000 1.104 86 F CA 1.882 59.586 58.000 -0.493 0.000 1.232 86 F CB -0.856 37.913 39.000 -0.385 0.000 0.987 86 F HN 0.194 nan 8.300 nan 0.000 0.475 87 R N 0.672 121.033 120.500 -0.231 0.000 2.070 87 R HA -0.202 4.137 4.340 -0.001 0.000 0.233 87 R C 2.610 178.709 176.300 -0.336 0.000 1.137 87 R CA 2.054 57.900 56.100 -0.424 0.000 0.945 87 R CB -0.411 29.550 30.300 -0.564 0.000 0.845 87 R HN 0.422 nan 8.270 nan 0.000 0.430 88 R N 0.181 120.562 120.500 -0.199 0.000 2.083 88 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 88 R C 2.171 178.369 176.300 -0.170 0.000 1.137 88 R CA 1.640 57.649 56.100 -0.153 0.000 0.951 88 R CB -0.859 29.408 30.300 -0.054 0.000 0.851 88 R HN 0.245 nan 8.270 nan 0.000 0.434 89 A N 1.551 124.307 122.820 -0.108 0.000 1.883 89 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 89 A C 2.215 179.708 177.584 -0.152 0.000 1.186 89 A CA 1.312 53.312 52.037 -0.062 0.000 0.624 89 A CB -0.469 18.578 19.000 0.078 0.000 0.822 89 A HN 0.269 nan 8.150 nan 0.000 0.444 90 L N -0.503 120.545 121.223 -0.292 0.000 2.131 90 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 90 L C 2.281 179.016 176.870 -0.225 0.000 1.092 90 L CA 1.270 55.924 54.840 -0.309 0.000 0.759 90 L CB -0.632 41.099 42.059 -0.547 0.000 0.903 90 L HN 0.372 nan 8.230 nan 0.000 0.435 91 L N -1.855 119.216 121.223 -0.253 0.000 2.418 91 L HA -0.086 4.253 4.340 -0.001 0.000 0.218 91 L C 2.474 179.194 176.870 -0.250 0.000 1.125 91 L CA 0.059 54.763 54.840 -0.227 0.000 0.835 91 L CB -0.272 41.647 42.059 -0.233 0.000 0.953 91 L HN 0.143 nan 8.230 nan 0.000 0.454 92 R N -0.032 120.268 120.500 -0.333 0.000 2.127 92 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 92 R C -0.409 175.437 176.300 -0.757 0.000 1.134 92 R CA 1.305 57.055 56.100 -0.583 0.000 0.975 92 R CB -0.181 29.606 30.300 -0.855 0.000 0.865 92 R HN 0.162 nan 8.270 nan 0.000 0.447 93 Y N -0.937 119.279 120.300 -0.140 0.000 2.524 93 Y HA 0.413 4.962 4.550 -0.002 0.000 0.344 93 Y C 0.053 175.905 175.900 -0.081 0.000 1.012 93 Y CA -1.422 56.625 58.100 -0.089 0.000 1.068 93 Y CB 1.040 39.466 38.460 -0.057 0.000 1.249 93 Y HN -0.191 nan 8.280 nan 0.000 0.468 94 R N 2.110 122.666 120.500 0.092 0.000 2.522 94 R HA -0.021 4.319 4.340 -0.001 0.000 0.284 94 R C -0.360 175.958 176.300 0.031 0.000 1.032 94 R CA 0.634 56.751 56.100 0.027 0.000 1.049 94 R CB -0.034 30.279 30.300 0.021 0.000 0.956 94 R HN 0.875 nan 8.270 nan 0.000 0.422 95 D N 2.348 122.744 120.400 -0.006 0.000 2.983 95 D HA -0.188 4.451 4.640 -0.001 0.000 0.225 95 D C 0.995 177.297 176.300 0.003 0.000 1.174 95 D CA 1.219 55.212 54.000 -0.012 0.000 0.831 95 D CB -1.040 39.754 40.800 -0.010 0.000 1.104 95 D HN 0.911 nan 8.370 nan 0.000 0.421 96 G N 0.632 109.440 108.800 0.013 0.000 2.469 96 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.220 96 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.220 96 G C 1.753 176.654 174.900 0.001 0.000 1.136 96 G CA 1.815 46.933 45.100 0.029 0.000 0.759 96 G HN 0.569 nan 8.290 nan 0.000 0.562 97 A N 0.588 123.380 122.820 -0.046 0.000 1.898 97 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 97 A C 2.307 179.912 177.584 0.036 0.000 1.181 97 A CA 1.929 53.942 52.037 -0.040 0.000 0.620 97 A CB -0.331 18.614 19.000 -0.092 0.000 0.819 97 A HN 0.382 nan 8.150 nan 0.000 0.442 98 K N -0.446 119.960 120.400 0.010 0.000 2.148 98 K HA -0.042 4.278 4.320 -0.001 0.000 0.204 98 K C 1.832 178.442 176.600 0.017 0.000 1.050 98 K CA 1.258 57.551 56.287 0.009 0.000 0.942 98 K CB -0.253 32.242 32.500 -0.008 0.000 0.724 98 K HN 0.319 nan 8.250 nan 0.000 0.446 99 V N 0.497 120.429 119.914 0.029 0.000 2.358 99 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 99 V C 2.210 178.331 176.094 0.046 0.000 1.047 99 V CA 2.107 64.422 62.300 0.026 0.000 1.035 99 V CB -0.567 31.270 31.823 0.023 0.000 0.658 99 V HN 0.381 nan 8.190 nan 0.000 0.452 100 H N -0.182 118.891 119.070 0.004 0.000 2.326 100 H HA -0.107 4.449 4.556 -0.001 0.000 0.301 100 H C 2.162 177.516 175.328 0.043 0.000 1.081 100 H CA 1.901 57.971 56.048 0.036 0.000 1.334 100 H CB -0.220 29.573 29.762 0.052 0.000 1.385 100 H HN 0.257 nan 8.280 nan 0.000 0.504 101 L N -0.221 120.986 121.223 -0.026 0.000 2.042 101 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 101 L C 2.339 179.152 176.870 -0.096 0.000 1.076 101 L CA 1.788 56.592 54.840 -0.059 0.000 0.749 101 L CB -0.828 41.241 42.059 0.018 0.000 0.893 101 L HN 0.610 nan 8.230 nan 0.000 0.432 102 G N -1.383 107.378 108.800 -0.065 0.000 2.744 102 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.211 102 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.211 102 G C 0.656 175.517 174.900 -0.066 0.000 1.143 102 G CA 0.655 45.723 45.100 -0.053 0.000 0.788 102 G HN 0.468 nan 8.290 nan 0.000 0.534 103 T N -2.258 112.235 114.554 -0.101 0.000 2.902 103 T HA 0.625 4.974 4.350 -0.001 0.000 0.283 103 T C -0.172 174.460 174.700 -0.114 0.000 1.009 103 T CA -0.937 61.109 62.100 -0.091 0.000 1.051 103 T CB 2.655 71.478 68.868 -0.076 0.000 0.999 103 T HN 0.101 nan 8.240 nan 0.000 0.474 104 R N 2.142 122.594 120.500 -0.079 0.000 2.500 104 R HA 0.458 4.798 4.340 -0.001 0.000 0.275 104 R C -2.001 174.229 176.300 -0.116 0.000 1.051 104 R CA -1.917 54.137 56.100 -0.076 0.000 1.088 104 R CB 0.497 30.775 30.300 -0.035 0.000 1.063 104 R HN 0.587 nan 8.270 nan 0.000 0.511 105 P HA 0.038 nan 4.420 nan 0.000 0.272 105 P C -1.346 175.731 177.300 -0.371 0.000 1.223 105 P CA -0.126 62.791 63.100 -0.305 0.000 0.784 105 P CB 0.780 32.191 31.700 -0.482 0.000 0.923 106 D N 0.390 120.598 120.400 -0.319 0.000 2.621 106 D HA 0.116 4.755 4.640 -0.001 0.000 0.255 106 D C 0.894 177.071 176.300 -0.204 0.000 1.122 106 D CA -0.570 53.308 54.000 -0.205 0.000 1.096 106 D CB 0.608 41.354 40.800 -0.090 0.000 1.282 106 D HN 0.185 nan 8.370 nan 0.000 0.619 107 E N 0.247 120.427 120.200 -0.033 0.000 2.097 107 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 107 E C 1.726 178.350 176.600 0.041 0.000 1.000 107 E CA 1.364 57.800 56.400 0.060 0.000 0.804 107 E CB -0.139 29.598 29.700 0.061 0.000 0.740 107 E HN 0.485 nan 8.360 nan 0.000 0.454 108 K N 0.574 120.975 120.400 0.001 0.000 2.032 108 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 108 K C 2.362 178.969 176.600 0.012 0.000 1.048 108 K CA 1.501 57.793 56.287 0.009 0.000 0.927 108 K CB -0.197 32.306 32.500 0.004 0.000 0.712 108 K HN 0.168 nan 8.250 nan 0.000 0.441 109 Q N -0.492 119.287 119.800 -0.035 0.000 2.119 109 Q HA -0.146 4.194 4.340 -0.001 0.000 0.201 109 Q C 1.936 177.962 176.000 0.043 0.000 0.972 109 Q CA 1.260 57.046 55.803 -0.029 0.000 0.847 109 Q CB -0.098 28.581 28.738 -0.099 0.000 0.903 109 Q HN 0.330 nan 8.270 nan 0.000 0.433 110 Y N 1.156 121.476 120.300 0.032 0.000 2.224 110 Y HA -0.188 4.361 4.550 -0.001 0.000 0.289 110 Y C 1.722 177.632 175.900 0.017 0.000 1.146 110 Y CA 1.044 59.158 58.100 0.024 0.000 1.182 110 Y CB -0.372 38.099 38.460 0.019 0.000 0.983 110 Y HN 0.137 nan 8.280 nan 0.000 0.524 111 D N -1.382 119.121 120.400 0.172 0.000 2.178 111 D HA -0.113 4.527 4.640 -0.001 0.000 0.202 111 D C 2.114 178.455 176.300 0.067 0.000 0.974 111 D CA 1.615 55.671 54.000 0.093 0.000 0.841 111 D CB -0.147 40.689 40.800 0.061 0.000 0.953 111 D HN 0.197 nan 8.370 nan 0.000 0.478 112 T N -0.427 114.168 114.554 0.068 0.000 2.737 112 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 112 T C 2.130 176.872 174.700 0.071 0.000 1.038 112 T CA 0.662 62.791 62.100 0.049 0.000 1.144 112 T CB -0.304 68.590 68.868 0.044 0.000 0.866 112 T HN -0.037 nan 8.240 nan 0.000 0.434 113 V N 1.466 121.444 119.914 0.107 0.000 2.343 113 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 113 V C 2.584 178.726 176.094 0.081 0.000 1.051 113 V CA 1.930 64.300 62.300 0.116 0.000 1.036 113 V CB -0.600 31.328 31.823 0.175 0.000 0.654 113 V HN 0.433 nan 8.190 nan 0.000 0.451 114 E N 0.528 120.772 120.200 0.073 0.000 2.058 114 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 114 E C 2.177 178.791 176.600 0.023 0.000 0.997 114 E CA 2.289 58.711 56.400 0.036 0.000 0.801 114 E CB -0.552 29.166 29.700 0.030 0.000 0.746 114 E HN 0.605 nan 8.360 nan 0.000 0.450 115 T N 0.742 115.307 114.554 0.018 0.000 2.622 115 T HA -0.207 4.143 4.350 -0.001 0.000 0.266 115 T C 1.827 176.523 174.700 -0.007 0.000 1.047 115 T CA 1.743 63.840 62.100 -0.005 0.000 1.159 115 T CB -0.378 68.468 68.868 -0.036 0.000 0.863 115 T HN 0.311 nan 8.240 nan 0.000 0.422 116 Q N 0.400 120.190 119.800 -0.016 0.000 2.152 116 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 116 Q C 2.413 178.449 176.000 0.060 0.000 0.985 116 Q CA 1.120 56.914 55.803 -0.014 0.000 0.863 116 Q CB -0.398 28.417 28.738 0.128 0.000 0.904 116 Q HN 0.446 nan 8.270 nan 0.000 0.422 117 L N 0.128 121.371 121.223 0.035 0.000 2.056 117 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 117 L C 2.691 179.561 176.870 -0.001 0.000 1.078 117 L CA 1.148 55.988 54.840 -0.001 0.000 0.749 117 L CB -0.270 41.783 42.059 -0.010 0.000 0.901 117 L HN 0.209 nan 8.230 nan 0.000 0.433 118 R N -0.548 119.964 120.500 0.019 0.000 2.096 118 R HA -0.242 4.097 4.340 -0.001 0.000 0.235 118 R C 2.341 178.665 176.300 0.039 0.000 1.127 118 R CA 1.669 57.780 56.100 0.019 0.000 0.968 118 R CB -0.355 29.959 30.300 0.024 0.000 0.861 118 R HN 0.212 nan 8.270 nan 0.000 0.440 119 F N 0.790 120.680 119.950 -0.101 0.000 2.102 119 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 119 F C 2.028 177.791 175.800 -0.062 0.000 1.105 119 F CA 1.488 59.418 58.000 -0.117 0.000 1.239 119 F CB -0.106 38.736 39.000 -0.264 0.000 0.991 119 F HN -0.015 nan 8.300 nan 0.000 0.474 120 M N 0.432 119.974 119.600 -0.097 0.000 2.067 120 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 120 M C 2.471 178.740 176.300 -0.051 0.000 1.069 120 M CA 2.369 57.546 55.300 -0.205 0.000 1.117 120 M CB -2.000 30.404 32.600 -0.327 0.000 1.334 120 M HN 0.366 nan 8.290 nan 0.000 0.407 121 T N -1.503 113.025 114.554 -0.045 0.000 2.720 121 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 121 T C 1.656 176.322 174.700 -0.057 0.000 1.037 121 T CA 1.770 63.857 62.100 -0.023 0.000 1.144 121 T CB -0.651 68.195 68.868 -0.036 0.000 0.864 121 T HN 0.536 nan 8.240 nan 0.000 0.444 122 E N 1.513 121.660 120.200 -0.088 0.000 2.267 122 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 122 E C 1.455 177.981 176.600 -0.124 0.000 0.998 122 E CA 0.769 57.111 56.400 -0.097 0.000 0.830 122 E CB -0.234 29.409 29.700 -0.095 0.000 0.751 122 E HN 0.601 nan 8.360 nan 0.000 0.491 123 N N -0.687 117.919 118.700 -0.156 0.000 2.320 123 N HA 0.065 4.804 4.740 -0.001 0.000 0.237 123 N C 0.079 175.490 175.510 -0.165 0.000 1.129 123 N CA 0.489 53.467 53.050 -0.119 0.000 0.854 123 N CB 1.031 39.460 38.487 -0.097 0.000 1.083 123 N HN 0.287 nan 8.380 nan 0.000 0.504 124 G N 0.761 109.461 108.800 -0.167 0.000 2.136 124 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 124 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 124 G C -0.225 174.447 174.900 -0.379 0.000 0.989 124 G CA -0.313 44.635 45.100 -0.254 0.000 0.682 124 G HN 0.252 nan 8.290 nan 0.000 0.522 125 F N 1.451 121.245 119.950 -0.259 0.000 2.404 125 F HA 0.659 5.185 4.527 -0.001 0.000 0.339 125 F C 1.005 176.680 175.800 -0.209 0.000 1.105 125 F CA -0.133 57.700 58.000 -0.277 0.000 1.087 125 F CB 1.906 40.695 39.000 -0.351 0.000 1.143 125 F HN 0.069 nan 8.300 nan 0.000 0.491 126 S N 3.718 119.416 115.700 -0.004 0.000 2.565 126 S HA 0.192 4.661 4.470 -0.001 0.000 0.276 126 S C 1.514 176.069 174.600 -0.075 0.000 1.326 126 S CA -0.646 57.519 58.200 -0.058 0.000 1.045 126 S CB 0.432 63.579 63.200 -0.088 0.000 0.918 126 S HN 0.735 nan 8.310 nan 0.000 0.505 127 L N 3.821 124.990 121.223 -0.091 0.000 2.010 127 L HA -0.279 4.060 4.340 -0.001 0.000 0.219 127 L C 2.755 179.518 176.870 -0.179 0.000 1.077 127 L CA 2.453 57.226 54.840 -0.111 0.000 0.773 127 L CB -0.600 41.403 42.059 -0.093 0.000 0.892 127 L HN 0.816 nan 8.230 nan 0.000 0.436 128 R N -0.542 119.808 120.500 -0.250 0.000 2.066 128 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 128 R C 1.708 177.624 176.300 -0.641 0.000 1.131 128 R CA 1.811 57.623 56.100 -0.480 0.000 0.955 128 R CB -0.841 29.139 30.300 -0.534 0.000 0.851 128 R HN 0.182 nan 8.270 nan 0.000 0.432 129 D N 0.281 120.445 120.400 -0.393 0.000 2.144 129 D HA -0.055 4.584 4.640 -0.001 0.000 0.199 129 D C 1.984 178.148 176.300 -0.226 0.000 0.984 129 D CA 1.711 55.569 54.000 -0.237 0.000 0.834 129 D CB -0.577 40.191 40.800 -0.054 0.000 0.955 129 D HN 0.537 nan 8.370 nan 0.000 0.465 130 G N 0.452 109.113 108.800 -0.231 0.000 2.403 130 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 130 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 130 G C 1.580 176.297 174.900 -0.304 0.000 1.154 130 G CA 0.060 44.910 45.100 -0.417 0.000 0.784 130 G HN 0.250 nan 8.290 nan 0.000 0.538 131 L N -0.666 120.443 121.223 -0.190 0.000 2.005 131 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 131 L C 2.675 179.564 176.870 0.033 0.000 1.072 131 L CA 1.324 56.123 54.840 -0.069 0.000 0.744 131 L CB -0.359 41.673 42.059 -0.045 0.000 0.895 131 L HN 0.203 nan 8.230 nan 0.000 0.433 132 Y N 0.183 120.385 120.300 -0.163 0.000 2.193 132 Y HA -0.242 4.307 4.550 -0.001 0.000 0.285 132 Y C 2.674 178.414 175.900 -0.268 0.000 1.166 132 Y CA 0.739 58.744 58.100 -0.158 0.000 1.181 132 Y CB -1.407 36.990 38.460 -0.106 0.000 0.976 132 Y HN 0.288 nan 8.280 nan 0.000 0.520 133 A N 0.294 122.912 122.820 -0.338 0.000 1.855 133 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 133 A C 2.378 179.789 177.584 -0.289 0.000 1.191 133 A CA 1.678 53.248 52.037 -0.780 0.000 0.613 133 A CB -1.065 17.259 19.000 -1.127 0.000 0.829 133 A HN 0.388 nan 8.150 nan 0.000 0.442 134 I N -0.068 120.388 120.570 -0.190 0.000 2.286 134 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 134 I C 2.628 178.723 176.117 -0.037 0.000 1.115 134 I CA 1.421 62.691 61.300 -0.050 0.000 1.392 134 I CB -0.304 37.691 38.000 -0.008 0.000 1.065 134 I HN 0.228 nan 8.210 nan 0.000 0.418 135 S N 0.778 116.426 115.700 -0.086 0.000 2.355 135 S HA -0.107 4.362 4.470 -0.001 0.000 0.222 135 S C 2.306 176.682 174.600 -0.374 0.000 1.031 135 S CA 1.246 59.302 58.200 -0.241 0.000 0.993 135 S CB -0.334 62.712 63.200 -0.257 0.000 0.859 135 S HN 0.535 nan 8.310 nan 0.000 0.453 136 A N 1.217 123.956 122.820 -0.136 0.000 1.940 136 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 136 A C 2.318 180.018 177.584 0.193 0.000 1.176 136 A CA 1.523 53.589 52.037 0.049 0.000 0.631 136 A CB -0.900 18.260 19.000 0.267 0.000 0.814 136 A HN 0.343 nan 8.150 nan 0.000 0.446 137 V N -0.395 119.644 119.914 0.209 0.000 2.295 137 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 137 V C 2.794 179.084 176.094 0.327 0.000 1.049 137 V CA 2.310 64.778 62.300 0.281 0.000 1.024 137 V CB -0.907 31.044 31.823 0.213 0.000 0.648 137 V HN 0.556 nan 8.190 nan 0.000 0.447 138 S N -1.091 114.744 115.700 0.226 0.000 2.353 138 S HA -0.229 4.240 4.470 -0.001 0.000 0.222 138 S C 1.938 176.820 174.600 0.471 0.000 1.035 138 S CA 1.689 60.087 58.200 0.331 0.000 1.025 138 S CB -0.459 62.876 63.200 0.225 0.000 0.902 138 S HN 0.671 nan 8.310 nan 0.000 0.440 139 H N 0.198 119.421 119.070 0.256 0.000 2.319 139 H HA -0.099 4.456 4.556 -0.001 0.000 0.297 139 H C 1.826 177.304 175.328 0.250 0.000 1.097 139 H CA 1.486 57.669 56.048 0.224 0.000 1.285 139 H CB -0.919 28.954 29.762 0.185 0.000 1.368 139 H HN 0.466 nan 8.280 nan 0.000 0.495 140 F N 1.371 121.497 119.950 0.292 0.000 2.186 140 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 140 F C 2.176 178.140 175.800 0.273 0.000 1.090 140 F CA 1.634 59.771 58.000 0.228 0.000 1.307 140 F CB -0.454 38.650 39.000 0.172 0.000 1.019 140 F HN 0.025 nan 8.300 nan 0.000 0.489 141 T N 1.202 115.893 114.554 0.228 0.000 2.777 141 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 141 T C 2.085 176.742 174.700 -0.072 0.000 1.040 141 T CA 1.566 63.745 62.100 0.131 0.000 1.141 141 T CB -0.551 68.535 68.868 0.363 0.000 0.868 141 T HN 0.224 nan 8.240 nan 0.000 0.444 142 L N 0.820 122.076 121.223 0.054 0.000 1.994 142 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 142 L C 2.892 179.731 176.870 -0.051 0.000 1.071 142 L CA 1.669 56.504 54.840 -0.008 0.000 0.745 142 L CB -0.853 41.289 42.059 0.138 0.000 0.892 142 L HN 0.367 nan 8.230 nan 0.000 0.431 143 G N -1.261 107.530 108.800 -0.015 0.000 2.440 143 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 143 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 143 G C 1.665 176.508 174.900 -0.096 0.000 1.154 143 G CA 0.815 45.896 45.100 -0.031 0.000 0.767 143 G HN 0.519 nan 8.290 nan 0.000 0.552 144 A N 0.113 122.811 122.820 -0.203 0.000 1.877 144 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 144 A C 2.623 180.087 177.584 -0.201 0.000 1.186 144 A CA 1.905 53.805 52.037 -0.229 0.000 0.620 144 A CB -0.728 18.067 19.000 -0.343 0.000 0.822 144 A HN 0.263 nan 8.150 nan 0.000 0.443 145 V N -0.005 119.759 119.914 -0.250 0.000 2.295 145 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 145 V C 2.567 178.571 176.094 -0.149 0.000 1.049 145 V CA 1.944 64.097 62.300 -0.245 0.000 1.024 145 V CB -0.740 30.892 31.823 -0.318 0.000 0.648 145 V HN 0.558 nan 8.190 nan 0.000 0.447 146 L N -0.547 120.611 121.223 -0.108 0.000 2.083 146 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 146 L C 2.784 179.649 176.870 -0.009 0.000 1.083 146 L CA 1.347 56.154 54.840 -0.056 0.000 0.752 146 L CB -0.507 41.532 42.059 -0.033 0.000 0.899 146 L HN 0.354 nan 8.230 nan 0.000 0.433 147 E N -0.251 119.949 120.200 0.001 0.000 2.058 147 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 147 E C 2.003 178.672 176.600 0.115 0.000 0.997 147 E CA 1.403 57.847 56.400 0.073 0.000 0.801 147 E CB -0.091 29.609 29.700 0.001 0.000 0.746 147 E HN 0.536 nan 8.360 nan 0.000 0.450 148 Q N 0.601 120.405 119.800 0.006 0.000 1.967 148 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 148 Q C 2.211 178.205 176.000 -0.011 0.000 0.985 148 Q CA 1.496 57.292 55.803 -0.011 0.000 0.839 148 Q CB -0.016 28.674 28.738 -0.081 0.000 0.906 148 Q HN 0.260 nan 8.270 nan 0.000 0.423 149 Q N -0.226 119.542 119.800 -0.054 0.000 2.234 149 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 149 Q C 1.544 177.496 176.000 -0.079 0.000 0.980 149 Q CA 1.397 57.158 55.803 -0.068 0.000 0.869 149 Q CB 0.077 28.766 28.738 -0.082 0.000 0.912 149 Q HN 0.290 nan 8.270 nan 0.000 0.436 150 E N -0.832 119.317 120.200 -0.085 0.000 2.442 150 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 150 E C -0.440 175.862 176.600 -0.496 0.000 1.030 150 E CA 0.475 56.723 56.400 -0.253 0.000 0.869 150 E CB 0.347 29.892 29.700 -0.258 0.000 0.857 150 E HN 0.353 nan 8.360 nan 0.000 0.505 167 P HA 0.394 nan 4.420 nan 0.000 0.272 167 P C -2.197 175.099 177.300 -0.007 0.000 1.223 167 P CA -0.924 62.172 63.100 -0.007 0.000 0.784 167 P CB 0.247 31.943 31.700 -0.007 0.000 0.923 168 P HA -0.207 nan 4.420 nan 0.000 0.206 168 P C 1.342 178.637 177.300 -0.008 0.000 1.142 168 P CA 1.277 64.373 63.100 -0.007 0.000 0.946 168 P CB -0.199 31.498 31.700 -0.006 0.000 0.777 169 L N -1.955 119.263 121.223 -0.008 0.000 2.081 169 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 169 L C 2.447 179.310 176.870 -0.011 0.000 1.080 169 L CA 1.594 56.428 54.840 -0.010 0.000 0.754 169 L CB -1.607 40.446 42.059 -0.009 0.000 0.893 169 L HN -0.008 nan 8.230 nan 0.000 0.433 170 L N -0.650 120.566 121.223 -0.011 0.000 2.093 170 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 170 L C 2.720 179.582 176.870 -0.014 0.000 1.085 170 L CA 1.507 56.339 54.840 -0.013 0.000 0.755 170 L CB -0.573 41.478 42.059 -0.013 0.000 0.904 170 L HN 0.221 nan 8.230 nan 0.000 0.435 171 R N -0.679 119.814 120.500 -0.011 0.000 2.066 171 R HA -0.209 4.130 4.340 -0.001 0.000 0.232 171 R C 2.205 178.498 176.300 -0.011 0.000 1.131 171 R CA 1.621 57.715 56.100 -0.011 0.000 0.955 171 R CB -0.226 30.069 30.300 -0.009 0.000 0.851 171 R HN 0.314 nan 8.270 nan 0.000 0.432 172 E N 0.294 120.487 120.200 -0.011 0.000 2.085 172 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 172 E C 1.648 178.240 176.600 -0.013 0.000 0.994 172 E CA 1.873 58.267 56.400 -0.011 0.000 0.801 172 E CB -0.183 29.511 29.700 -0.010 0.000 0.743 172 E HN 0.483 nan 8.360 nan 0.000 0.453 173 A N -0.252 122.559 122.820 -0.015 0.000 1.898 173 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 173 A C 2.075 179.647 177.584 -0.019 0.000 1.183 173 A CA 0.850 52.875 52.037 -0.019 0.000 0.622 173 A CB -0.632 18.355 19.000 -0.021 0.000 0.824 173 A HN 0.302 nan 8.150 nan 0.000 0.444 174 L N 0.608 121.821 121.223 -0.018 0.000 2.064 174 L HA -0.332 4.007 4.340 -0.001 0.000 0.216 174 L C 2.801 179.661 176.870 -0.016 0.000 1.077 174 L CA 2.728 57.558 54.840 -0.018 0.000 0.766 174 L CB -0.827 41.221 42.059 -0.017 0.000 0.890 174 L HN 0.719 nan 8.230 nan 0.000 0.435 175 Q N -1.164 118.627 119.800 -0.014 0.000 2.135 175 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 175 Q C 2.009 178.002 176.000 -0.012 0.000 0.981 175 Q CA 2.324 58.120 55.803 -0.012 0.000 0.856 175 Q CB -0.813 27.919 28.738 -0.010 0.000 0.902 175 Q HN 0.563 nan 8.270 nan 0.000 0.425 176 I N -0.092 120.469 120.570 -0.014 0.000 2.252 176 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 176 I C 2.612 178.721 176.117 -0.013 0.000 1.102 176 I CA 1.447 62.739 61.300 -0.014 0.000 1.385 176 I CB -0.314 37.674 38.000 -0.020 0.000 1.064 176 I HN 0.327 nan 8.210 nan 0.000 0.414 177 M N 0.884 120.475 119.600 -0.015 0.000 2.086 177 M HA -0.233 4.246 4.480 -0.001 0.000 0.261 177 M C 1.613 177.906 176.300 -0.011 0.000 1.067 177 M CA 2.056 57.348 55.300 -0.012 0.000 1.116 177 M CB -0.183 32.406 32.600 -0.017 0.000 1.348 177 M HN 0.113 nan 8.290 nan 0.000 0.407 178 D N 0.198 120.590 120.400 -0.012 0.000 2.144 178 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 178 D C 1.478 177.772 176.300 -0.009 0.000 0.978 178 D CA 1.138 55.131 54.000 -0.011 0.000 0.833 178 D CB -0.263 40.530 40.800 -0.011 0.000 0.961 178 D HN 0.282 nan 8.370 nan 0.000 0.470 179 S N 0.429 116.124 115.700 -0.008 0.000 2.954 179 S HA 0.064 4.533 4.470 -0.001 0.000 0.234 179 S C -0.087 174.510 174.600 -0.005 0.000 0.978 179 S CA 0.093 58.289 58.200 -0.007 0.000 1.045 179 S CB -0.266 62.931 63.200 -0.006 0.000 0.807 179 S HN 0.244 nan 8.310 nan 0.000 0.508 180 D N -0.302 120.095 120.400 -0.006 0.000 2.623 180 D HA 0.113 4.752 4.640 -0.001 0.000 0.241 180 D C -0.486 175.808 176.300 -0.010 0.000 1.241 180 D CA -0.591 53.407 54.000 -0.004 0.000 0.788 180 D CB 1.026 41.829 40.800 0.006 0.000 1.413 180 D HN -0.014 nan 8.370 nan 0.000 0.429 181 D N 1.599 121.990 120.400 -0.016 0.000 2.352 181 D HA 0.143 4.782 4.640 -0.001 0.000 0.232 181 D C 1.234 177.514 176.300 -0.032 0.000 1.055 181 D CA 0.678 54.660 54.000 -0.031 0.000 0.891 181 D CB 0.040 40.812 40.800 -0.047 0.000 0.897 181 D HN 0.770 nan 8.370 nan 0.000 0.529 182 G N 1.180 109.975 108.800 -0.008 0.000 2.176 182 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.232 182 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.232 182 G C 0.729 175.662 174.900 0.055 0.000 0.986 182 G CA 0.355 45.461 45.100 0.010 0.000 0.643 182 G HN 0.450 nan 8.290 nan 0.000 0.522 183 E N -0.028 120.200 120.200 0.047 0.000 2.051 183 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 183 E C 2.289 179.009 176.600 0.200 0.000 0.991 183 E CA 1.442 57.912 56.400 0.115 0.000 0.799 183 E CB -0.151 29.587 29.700 0.064 0.000 0.748 183 E HN 0.697 nan 8.360 nan 0.000 0.449 184 Q N -0.045 119.831 119.800 0.125 0.000 1.985 184 Q HA -0.235 4.104 4.340 -0.001 0.000 0.207 184 Q C 2.281 178.374 176.000 0.154 0.000 0.996 184 Q CA 1.686 57.561 55.803 0.119 0.000 0.851 184 Q CB -0.311 28.467 28.738 0.066 0.000 0.921 184 Q HN 0.366 nan 8.270 nan 0.000 0.418 185 A N 0.559 123.459 122.820 0.132 0.000 1.917 185 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 185 A C 1.858 179.598 177.584 0.259 0.000 1.182 185 A CA 1.642 53.767 52.037 0.146 0.000 0.633 185 A CB -0.923 18.140 19.000 0.105 0.000 0.819 185 A HN 0.507 nan 8.150 nan 0.000 0.448 186 F N 0.497 120.527 119.950 0.134 0.000 2.075 186 F HA -0.128 4.398 4.527 -0.001 0.000 0.297 186 F C 1.894 177.857 175.800 0.272 0.000 1.113 186 F CA 1.868 59.980 58.000 0.186 0.000 1.218 186 F CB -0.417 38.595 39.000 0.020 0.000 0.984 186 F HN 0.134 nan 8.300 nan 0.000 0.472 187 L N -0.468 120.779 121.223 0.039 0.000 2.131 187 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 187 L C 2.499 179.330 176.870 -0.066 0.000 1.092 187 L CA 1.723 56.511 54.840 -0.087 0.000 0.759 187 L CB -0.974 41.130 42.059 0.075 0.000 0.903 187 L HN 0.303 nan 8.230 nan 0.000 0.435 188 H N -0.237 118.805 119.070 -0.046 0.000 2.326 188 H HA -0.103 4.452 4.556 -0.001 0.000 0.301 188 H C 2.161 177.422 175.328 -0.112 0.000 1.081 188 H CA 1.709 57.724 56.048 -0.055 0.000 1.334 188 H CB -0.103 29.652 29.762 -0.012 0.000 1.385 188 H HN 0.218 nan 8.280 nan 0.000 0.504 189 G N 0.266 109.101 108.800 0.059 0.000 2.422 189 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 189 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 189 G C 1.645 176.246 174.900 -0.499 0.000 1.140 189 G CA 0.804 45.799 45.100 -0.176 0.000 0.775 189 G HN 0.392 nan 8.290 nan 0.000 0.545 190 L N 0.662 121.644 121.223 -0.401 0.000 2.017 190 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 190 L C 2.614 179.296 176.870 -0.314 0.000 1.073 190 L CA 1.879 56.481 54.840 -0.398 0.000 0.745 190 L CB -0.457 41.350 42.059 -0.419 0.000 0.894 190 L HN 0.086 nan 8.230 nan 0.000 0.432 191 E N -0.294 119.739 120.200 -0.278 0.000 2.058 191 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 191 E C 2.266 178.706 176.600 -0.267 0.000 0.997 191 E CA 1.534 57.786 56.400 -0.248 0.000 0.801 191 E CB -0.499 29.044 29.700 -0.263 0.000 0.746 191 E HN 0.530 nan 8.360 nan 0.000 0.450 192 S N 1.085 116.600 115.700 -0.309 0.000 2.382 192 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 192 S C 1.947 176.348 174.600 -0.330 0.000 1.027 192 S CA 0.795 58.828 58.200 -0.277 0.000 0.991 192 S CB -0.221 62.837 63.200 -0.236 0.000 0.823 192 S HN 0.120 nan 8.310 nan 0.000 0.469 193 L N 1.789 122.754 121.223 -0.430 0.000 2.027 193 L HA 0.092 4.431 4.340 -0.001 0.000 0.206 193 L C 1.950 178.376 176.870 -0.740 0.000 1.074 193 L CA 1.482 55.963 54.840 -0.599 0.000 0.745 193 L CB -0.494 41.221 42.059 -0.574 0.000 0.898 193 L HN 0.263 nan 8.230 nan 0.000 0.433 194 I N -0.763 119.591 120.570 -0.360 0.000 2.264 194 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 194 I C 2.644 178.767 176.117 0.010 0.000 1.111 194 I CA 1.216 62.481 61.300 -0.058 0.000 1.382 194 I CB -0.334 37.671 38.000 0.009 0.000 1.060 194 I HN 0.304 nan 8.210 nan 0.000 0.418 195 R N 1.744 122.182 120.500 -0.104 0.000 2.073 195 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 195 R C 2.204 178.499 176.300 -0.008 0.000 1.134 195 R CA 1.924 58.001 56.100 -0.038 0.000 0.952 195 R CB -1.379 28.868 30.300 -0.089 0.000 0.850 195 R HN 0.308 nan 8.270 nan 0.000 0.433 196 G N -0.561 108.152 108.800 -0.145 0.000 2.475 196 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 196 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 196 G C 1.020 175.964 174.900 0.074 0.000 1.125 196 G CA 0.924 45.961 45.100 -0.105 0.000 0.755 196 G HN 0.320 nan 8.290 nan 0.000 0.565 197 F N 1.040 121.100 119.950 0.184 0.000 2.206 197 F HA 0.129 4.655 4.527 -0.001 0.000 0.298 197 F C 2.614 178.582 175.800 0.281 0.000 1.090 197 F CA 0.597 58.742 58.000 0.241 0.000 1.323 197 F CB -0.794 38.402 39.000 0.326 0.000 1.028 197 F HN 0.254 nan 8.300 nan 0.000 0.492 198 E N 0.265 120.820 120.200 0.591 0.000 2.038 198 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 198 E C 2.345 179.083 176.600 0.231 0.000 1.000 198 E CA 1.722 58.412 56.400 0.482 0.000 0.803 198 E CB -0.549 29.348 29.700 0.329 0.000 0.750 198 E HN 0.136 nan 8.360 nan 0.000 0.448 199 V N 1.236 121.247 119.914 0.162 0.000 2.546 199 V HA -0.279 3.840 4.120 -0.001 0.000 0.254 199 V C 2.337 178.481 176.094 0.083 0.000 1.076 199 V CA 2.002 64.358 62.300 0.092 0.000 1.087 199 V CB -0.463 31.397 31.823 0.062 0.000 0.674 199 V HN 0.225 nan 8.190 nan 0.000 0.470 200 Q N -0.461 119.412 119.800 0.122 0.000 2.204 200 Q HA -0.002 4.337 4.340 -0.001 0.000 0.198 200 Q C 2.027 178.032 176.000 0.008 0.000 0.946 200 Q CA 1.282 57.140 55.803 0.091 0.000 0.859 200 Q CB -0.255 28.586 28.738 0.171 0.000 0.946 200 Q HN 0.560 nan 8.270 nan 0.000 0.474 201 L N 0.388 121.587 121.223 -0.039 0.000 1.976 201 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 201 L C 1.600 178.371 176.870 -0.164 0.000 1.071 201 L CA 2.119 56.801 54.840 -0.262 0.000 0.746 201 L CB -0.704 41.081 42.059 -0.457 0.000 0.890 201 L HN 0.472 nan 8.230 nan 0.000 0.432 202 T N -3.244 111.275 114.554 -0.058 0.000 3.361 202 T HA 0.184 4.533 4.350 -0.001 0.000 0.251 202 T C 1.132 175.818 174.700 -0.022 0.000 1.131 202 T CA 0.490 62.571 62.100 -0.031 0.000 1.001 202 T CB 0.133 69.011 68.868 0.017 0.000 1.003 202 T HN 0.394 nan 8.240 nan 0.000 0.558 203 A N 0.692 123.496 122.820 -0.027 0.000 1.993 203 A HA 0.532 4.851 4.320 -0.001 0.000 0.207 203 A C 1.288 178.856 177.584 -0.027 0.000 1.224 203 A CA 0.073 52.102 52.037 -0.015 0.000 0.749 203 A CB -0.043 18.958 19.000 0.001 0.000 0.884 203 A HN 0.368 nan 8.150 nan 0.000 0.467 204 L N -2.417 118.779 121.223 -0.046 0.000 6.412 204 L HA -0.278 4.061 4.340 -0.001 0.000 0.053 204 L C 1.284 178.135 176.870 -0.032 0.000 2.199 204 L CA 1.973 56.783 54.840 -0.050 0.000 1.611 204 L CB -1.815 40.212 42.059 -0.052 0.000 2.801 204 L HN 0.715 nan 8.230 nan 0.000 1.044 205 L N -0.372 120.835 121.223 -0.028 0.000 2.645 205 L HA 0.309 4.648 4.340 -0.001 0.000 0.234 205 L C 0.961 177.824 176.870 -0.012 0.000 1.165 205 L CA 0.654 55.482 54.840 -0.019 0.000 0.944 205 L CB -0.690 41.357 42.059 -0.020 0.000 1.149 205 L HN 0.436 nan 8.230 nan 0.000 0.446 206 Q N 0.295 120.089 119.800 -0.010 0.000 2.205 206 Q HA 0.548 4.887 4.340 -0.001 0.000 0.249 206 Q C -0.508 175.492 176.000 -0.000 0.000 0.948 206 Q CA -0.807 54.993 55.803 -0.005 0.000 0.895 206 Q CB 2.203 30.938 28.738 -0.005 0.000 1.249 206 Q HN 0.268 nan 8.270 nan 0.000 0.458 207 I N 1.958 122.529 120.570 0.002 0.000 2.363 207 I HA 0.112 4.281 4.170 -0.001 0.000 0.292 207 I C -0.096 176.026 176.117 0.007 0.000 1.075 207 I CA -0.133 61.171 61.300 0.006 0.000 1.333 207 I CB 0.373 38.377 38.000 0.005 0.000 1.415 207 I HN 0.292 nan 8.210 nan 0.000 0.502 208 V N 0.000 119.921 119.914 0.011 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.308 62.300 0.014 0.000 1.235 208 V CB 0.000 31.834 31.823 0.018 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556