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 3bj7_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPXX XXXPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLSSEE DATA SEQUENCE GWRLFKIDKE YLLKMAA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.716 176.600 0.193 0.000 0.988 3 K CA 0.000 56.326 56.287 0.066 0.000 0.838 3 K CB 0.000 32.582 32.500 0.137 0.000 1.064 4 F N 1.407 121.354 119.950 -0.004 0.000 2.693 4 F HA 0.750 5.277 4.527 0.000 0.000 0.309 4 F C -1.695 174.112 175.800 0.011 0.000 1.129 4 F CA -1.102 56.897 58.000 -0.002 0.000 0.948 4 F CB 1.157 40.159 39.000 0.003 0.000 1.315 4 F HN -0.009 nan 8.300 nan 0.000 0.447 5 K N 2.183 122.693 120.400 0.184 0.000 2.422 5 K HA 0.768 5.088 4.320 0.000 0.000 0.251 5 K C -1.962 174.746 176.600 0.180 0.000 0.933 5 K CA -0.844 55.499 56.287 0.094 0.000 0.798 5 K CB 2.609 35.132 32.500 0.038 0.000 1.238 5 K HN 0.637 nan 8.250 nan 0.000 0.428 6 I N 3.763 124.426 120.570 0.154 0.000 2.362 6 I HA 0.411 4.581 4.170 0.000 0.000 0.289 6 I C -0.138 176.046 176.117 0.112 0.000 0.994 6 I CA -0.433 60.961 61.300 0.158 0.000 1.158 6 I CB 0.970 39.071 38.000 0.168 0.000 1.315 6 I HN 0.855 nan 8.210 nan 0.000 0.451 7 R N 5.717 126.289 120.500 0.119 0.000 2.799 7 R HA 0.785 5.125 4.340 0.000 0.000 0.270 7 R C -3.185 173.196 176.300 0.136 0.000 1.010 7 R CA -1.828 54.336 56.100 0.108 0.000 0.916 7 R CB 1.274 31.629 30.300 0.091 0.000 1.228 7 R HN 0.118 nan 8.270 nan 0.000 0.469 8 P HA 0.100 nan 4.420 nan 0.000 0.270 8 P C -0.863 176.556 177.300 0.199 0.000 1.223 8 P CA -0.130 63.075 63.100 0.176 0.000 0.785 8 P CB 0.799 32.593 31.700 0.156 0.000 0.923 9 A N 1.534 124.512 122.820 0.263 0.000 2.286 9 A HA 0.640 4.960 4.320 0.000 0.000 0.286 9 A C 0.316 178.123 177.584 0.372 0.000 1.097 9 A CA -0.015 52.198 52.037 0.294 0.000 0.821 9 A CB -0.035 19.186 19.000 0.367 0.000 1.076 9 A HN 0.599 nan 8.150 nan 0.000 0.490 10 T N -2.400 112.262 114.554 0.180 0.000 2.927 10 T HA 0.614 4.964 4.350 0.000 0.000 0.286 10 T C 1.069 175.339 174.700 -0.717 0.000 1.040 10 T CA -0.032 62.045 62.100 -0.038 0.000 1.010 10 T CB 1.344 70.182 68.868 -0.050 0.000 1.177 10 T HN 1.272 nan 8.240 nan 0.000 0.546 11 A N 0.899 122.935 122.820 -1.307 0.000 2.024 11 A HA -0.016 4.304 4.320 0.000 0.000 0.220 11 A C 2.359 179.622 177.584 -0.535 0.000 1.164 11 A CA 1.916 53.136 52.037 -1.362 0.000 0.643 11 A CB -1.376 17.119 19.000 -0.842 0.000 0.806 11 A HN 1.188 nan 8.150 nan 0.000 0.451 12 S N -0.617 114.887 115.700 -0.327 0.000 2.561 12 S HA -0.038 4.432 4.470 0.000 0.000 0.225 12 S C 0.660 175.187 174.600 -0.121 0.000 0.977 12 S CA 0.852 58.951 58.200 -0.168 0.000 0.926 12 S CB -0.159 62.977 63.200 -0.107 0.000 0.769 12 S HN 0.510 nan 8.310 nan 0.000 0.533 13 D N 0.650 120.972 120.400 -0.130 0.000 2.339 13 D HA 0.202 4.842 4.640 0.000 0.000 0.217 13 D C 1.294 177.562 176.300 -0.054 0.000 1.050 13 D CA 0.033 53.997 54.000 -0.059 0.000 0.856 13 D CB -0.269 40.533 40.800 0.003 0.000 0.922 13 D HN 0.402 nan 8.370 nan 0.000 0.518 14 C N 1.230 120.490 119.300 -0.065 0.000 2.411 14 C HA -0.153 4.307 4.460 0.000 0.000 0.279 14 C C 2.951 177.906 174.990 -0.059 0.000 1.288 14 C CA 1.419 60.427 59.018 -0.016 0.000 1.764 14 C CB -0.929 26.818 27.740 0.011 0.000 1.974 14 C HN 0.423 nan 8.230 nan 0.000 0.498 15 S N 1.211 116.867 115.700 -0.073 0.000 2.356 15 S HA -0.197 4.273 4.470 0.000 0.000 0.223 15 S C 1.355 175.868 174.600 -0.145 0.000 1.032 15 S CA 1.808 59.956 58.200 -0.086 0.000 1.005 15 S CB -0.579 62.583 63.200 -0.063 0.000 0.867 15 S HN 0.644 nan 8.310 nan 0.000 0.449 16 D N 1.653 121.956 120.400 -0.161 0.000 2.144 16 D HA -0.042 4.598 4.640 0.000 0.000 0.200 16 D C 2.042 178.177 176.300 -0.275 0.000 0.978 16 D CA 1.099 54.961 54.000 -0.231 0.000 0.833 16 D CB -0.171 40.525 40.800 -0.174 0.000 0.961 16 D HN 0.328 nan 8.370 nan 0.000 0.470 17 I N 1.228 121.645 120.570 -0.255 0.000 2.127 17 I HA -0.228 3.942 4.170 0.000 0.000 0.241 17 I C 2.640 178.497 176.117 -0.433 0.000 1.075 17 I CA 0.747 61.795 61.300 -0.420 0.000 1.334 17 I CB -1.249 36.620 38.000 -0.220 0.000 1.040 17 I HN 0.049 nan 8.210 nan 0.000 0.405 18 L N 1.181 122.256 121.223 -0.246 0.000 2.012 18 L HA -0.218 4.122 4.340 0.000 0.000 0.210 18 L C 2.848 179.595 176.870 -0.205 0.000 1.073 18 L CA 1.909 56.636 54.840 -0.188 0.000 0.748 18 L CB -0.815 41.176 42.059 -0.113 0.000 0.891 18 L HN 0.181 nan 8.230 nan 0.000 0.431 19 R N -0.677 119.697 120.500 -0.209 0.000 2.096 19 R HA -0.200 4.141 4.340 0.000 0.000 0.240 19 R C 2.271 178.450 176.300 -0.203 0.000 1.139 19 R CA 2.252 58.238 56.100 -0.189 0.000 0.952 19 R CB -0.461 29.699 30.300 -0.232 0.000 0.854 19 R HN 0.484 nan 8.270 nan 0.000 0.436 20 L N 0.223 121.275 121.223 -0.284 0.000 2.141 20 L HA -0.123 4.217 4.340 0.000 0.000 0.209 20 L C 2.466 179.153 176.870 -0.306 0.000 1.094 20 L CA 0.877 55.564 54.840 -0.255 0.000 0.763 20 L CB -0.302 41.564 42.059 -0.321 0.000 0.908 20 L HN 0.291 nan 8.230 nan 0.000 0.437 21 I N -0.260 120.111 120.570 -0.331 0.000 2.226 21 I HA -0.268 3.902 4.170 0.000 0.000 0.245 21 I C 2.586 178.618 176.117 -0.142 0.000 1.100 21 I CA 1.120 62.342 61.300 -0.131 0.000 1.374 21 I CB -0.247 37.686 38.000 -0.111 0.000 1.057 21 I HN 0.224 nan 8.210 nan 0.000 0.413 22 K N 0.620 120.927 120.400 -0.154 0.000 2.026 22 K HA -0.221 4.099 4.320 0.000 0.000 0.208 22 K C 1.946 178.451 176.600 -0.158 0.000 1.048 22 K CA 1.489 57.705 56.287 -0.119 0.000 0.929 22 K CB -0.479 31.965 32.500 -0.093 0.000 0.713 22 K HN 0.408 nan 8.250 nan 0.000 0.439 23 E N 0.651 120.709 120.200 -0.237 0.000 2.058 23 E HA -0.189 4.161 4.350 0.000 0.000 0.194 23 E C 1.991 178.288 176.600 -0.504 0.000 0.997 23 E CA 0.816 57.035 56.400 -0.301 0.000 0.801 23 E CB -0.067 29.474 29.700 -0.264 0.000 0.746 23 E HN 0.056 nan 8.360 nan 0.000 0.450 24 L N 0.632 121.354 121.223 -0.835 0.000 2.083 24 L HA -0.102 4.238 4.340 0.000 0.000 0.209 24 L C 2.095 178.896 176.870 -0.115 0.000 1.083 24 L CA 2.139 56.607 54.840 -0.620 0.000 0.752 24 L CB -0.649 41.151 42.059 -0.433 0.000 0.899 24 L HN 0.061 nan 8.230 nan 0.000 0.433 25 A N -0.457 122.307 122.820 -0.093 0.000 1.930 25 A HA -0.238 4.082 4.320 0.000 0.000 0.217 25 A C 2.456 180.035 177.584 -0.008 0.000 1.175 25 A CA 1.799 53.834 52.037 -0.004 0.000 0.627 25 A CB -0.607 18.386 19.000 -0.010 0.000 0.815 25 A HN 0.550 nan 8.150 nan 0.000 0.443 26 K N -1.799 118.572 120.400 -0.049 0.000 2.097 26 K HA -0.181 4.139 4.320 0.000 0.000 0.205 26 K C 1.858 178.381 176.600 -0.128 0.000 1.050 26 K CA 1.519 57.767 56.287 -0.065 0.000 0.938 26 K CB -0.364 32.104 32.500 -0.053 0.000 0.718 26 K HN 0.497 nan 8.250 nan 0.000 0.442 27 Y N 1.817 122.007 120.300 -0.184 0.000 2.333 27 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 27 Y C 0.868 176.615 175.900 -0.255 0.000 1.144 27 Y CA 1.632 59.620 58.100 -0.186 0.000 1.228 27 Y CB 0.274 38.741 38.460 0.012 0.000 0.985 27 Y HN 0.178 nan 8.280 nan 0.000 0.542 28 E N -1.006 119.219 120.200 0.042 0.000 2.437 28 E HA -0.038 4.312 4.350 0.000 0.000 0.189 28 E C -0.710 175.975 176.600 0.142 0.000 1.054 28 E CA 0.189 56.675 56.400 0.144 0.000 0.874 28 E CB -0.117 29.738 29.700 0.259 0.000 1.011 28 E HN 0.588 nan 8.360 nan 0.000 0.474 29 Y N -0.593 119.672 120.300 -0.058 0.000 3.689 29 Y HA -0.264 4.286 4.550 0.000 0.000 0.221 29 Y C 0.393 176.266 175.900 -0.045 0.000 1.247 29 Y CA 0.579 58.631 58.100 -0.080 0.000 1.671 29 Y CB -2.336 36.038 38.460 -0.143 0.000 1.521 29 Y HN 0.189 nan 8.280 nan 0.000 0.632 30 M N -1.011 118.633 119.600 0.074 0.000 4.145 30 M HA 0.109 4.589 4.480 0.000 0.000 0.493 30 M C 1.165 177.482 176.300 0.028 0.000 1.957 30 M CA -0.033 55.301 55.300 0.056 0.000 0.584 30 M CB 0.727 33.367 32.600 0.066 0.000 1.446 30 M HN 0.252 nan 8.290 nan 0.000 0.557 31 E N 1.715 121.921 120.200 0.010 0.000 2.153 31 E HA -0.223 4.127 4.350 0.000 0.000 0.194 31 E C 1.254 177.853 176.600 -0.001 0.000 0.988 31 E CA 1.910 58.307 56.400 -0.006 0.000 0.811 31 E CB 0.313 30.003 29.700 -0.016 0.000 0.746 31 E HN 0.678 nan 8.360 nan 0.000 0.466 32 D N 0.232 120.636 120.400 0.007 0.000 2.182 32 D HA -0.236 4.404 4.640 0.000 0.000 0.201 32 D C 1.570 177.874 176.300 0.007 0.000 0.986 32 D CA 0.823 54.826 54.000 0.006 0.000 0.847 32 D CB -0.368 40.437 40.800 0.009 0.000 0.942 32 D HN 0.178 nan 8.370 nan 0.000 0.467 33 Q N 0.526 120.335 119.800 0.014 0.000 2.226 33 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 33 Q C 0.791 176.798 176.000 0.012 0.000 0.975 33 Q CA 0.245 56.058 55.803 0.017 0.000 0.866 33 Q CB -0.181 28.575 28.738 0.029 0.000 0.915 33 Q HN 0.291 nan 8.270 nan 0.000 0.440 34 V N 3.676 123.593 119.914 0.005 0.000 2.421 34 V HA -0.012 4.108 4.120 0.000 0.000 0.271 34 V C 1.409 177.499 176.094 -0.006 0.000 1.031 34 V CA 0.326 62.625 62.300 -0.002 0.000 1.032 34 V CB -0.206 31.608 31.823 -0.015 0.000 1.009 34 V HN 0.280 nan 8.190 nan 0.000 0.477 35 I N 2.361 122.928 120.570 -0.005 0.000 4.154 35 I HA 0.391 4.561 4.170 0.000 0.000 0.334 35 I C 0.638 176.749 176.117 -0.010 0.000 1.371 35 I CA -0.024 61.272 61.300 -0.007 0.000 1.110 35 I CB 0.392 38.390 38.000 -0.004 0.000 1.085 35 I HN 0.424 nan 8.210 nan 0.000 0.398 36 L N 3.225 124.441 121.223 -0.012 0.000 2.456 36 L HA 0.285 4.625 4.340 0.000 0.000 0.272 36 L C 0.636 177.498 176.870 -0.014 0.000 1.189 36 L CA 0.185 55.018 54.840 -0.012 0.000 0.846 36 L CB 1.031 43.081 42.059 -0.015 0.000 1.111 36 L HN 0.441 nan 8.230 nan 0.000 0.475 37 T N -0.618 113.932 114.554 -0.007 0.000 2.952 37 T HA 0.213 4.563 4.350 0.000 0.000 0.286 37 T C 0.706 175.407 174.700 0.002 0.000 1.024 37 T CA -0.609 61.487 62.100 -0.006 0.000 1.029 37 T CB 1.554 70.419 68.868 -0.004 0.000 1.094 37 T HN 0.768 nan 8.240 nan 0.000 0.515 38 E N 0.624 120.822 120.200 -0.003 0.000 2.118 38 E HA -0.179 4.171 4.350 0.000 0.000 0.195 38 E C 1.774 178.389 176.600 0.025 0.000 0.992 38 E CA 1.208 57.610 56.400 0.004 0.000 0.804 38 E CB -0.040 29.654 29.700 -0.011 0.000 0.741 38 E HN 0.673 nan 8.360 nan 0.000 0.458 39 K N 0.466 120.878 120.400 0.019 0.000 2.002 39 K HA -0.164 4.156 4.320 0.000 0.000 0.209 39 K C 1.925 178.554 176.600 0.048 0.000 1.048 39 K CA 1.615 57.919 56.287 0.027 0.000 0.930 39 K CB -0.128 32.382 32.500 0.016 0.000 0.714 39 K HN 0.181 nan 8.250 nan 0.000 0.438 40 D N 1.236 121.660 120.400 0.039 0.000 2.106 40 D HA -0.205 4.435 4.640 0.000 0.000 0.191 40 D C 2.046 178.408 176.300 0.104 0.000 0.997 40 D CA 1.202 55.229 54.000 0.046 0.000 0.834 40 D CB -0.345 40.467 40.800 0.021 0.000 0.956 40 D HN 0.141 nan 8.370 nan 0.000 0.448 41 L N 0.718 122.018 121.223 0.130 0.000 2.012 41 L HA -0.232 4.108 4.340 0.000 0.000 0.210 41 L C 2.735 179.811 176.870 0.344 0.000 1.073 41 L CA 1.290 56.282 54.840 0.254 0.000 0.748 41 L CB -0.391 41.778 42.059 0.184 0.000 0.891 41 L HN 0.069 nan 8.230 nan 0.000 0.431 42 Q N -0.348 119.595 119.800 0.238 0.000 2.084 42 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 42 Q C 2.092 178.252 176.000 0.265 0.000 0.978 42 Q CA 1.629 57.591 55.803 0.265 0.000 0.844 42 Q CB -0.115 28.677 28.738 0.091 0.000 0.898 42 Q HN 0.600 nan 8.270 nan 0.000 0.426 43 E N 0.745 121.042 120.200 0.162 0.000 2.028 43 E HA -0.172 4.178 4.350 0.000 0.000 0.191 43 E C 1.709 178.383 176.600 0.124 0.000 0.988 43 E CA 1.162 57.636 56.400 0.124 0.000 0.799 43 E CB 0.024 29.771 29.700 0.079 0.000 0.755 43 E HN 0.292 nan 8.360 nan 0.000 0.447 44 D N -0.318 120.156 120.400 0.123 0.000 2.178 44 D HA -0.095 4.545 4.640 0.000 0.000 0.201 44 D C 1.825 178.092 176.300 -0.054 0.000 0.980 44 D CA 1.272 55.348 54.000 0.127 0.000 0.842 44 D CB -0.307 40.573 40.800 0.134 0.000 0.948 44 D HN 0.283 nan 8.370 nan 0.000 0.472 45 G N -1.525 107.162 108.800 -0.188 0.000 2.719 45 G HA2 0.009 3.969 3.960 0.000 0.000 0.211 45 G HA3 0.009 3.969 3.960 0.000 0.000 0.211 45 G C 0.645 174.942 174.900 -1.006 0.000 1.140 45 G CA -0.137 44.386 45.100 -0.963 0.000 0.790 45 G HN 0.159 nan 8.290 nan 0.000 0.529 46 F N 0.643 120.505 119.950 -0.147 0.000 2.817 46 F HA 0.397 4.924 4.527 -0.000 0.000 0.319 46 F C 1.547 177.323 175.800 -0.041 0.000 1.136 46 F CA -1.045 56.903 58.000 -0.086 0.000 1.177 46 F CB 0.485 39.462 39.000 -0.037 0.000 1.088 46 F HN 0.122 nan 8.300 nan 0.000 0.520 47 G N 0.066 108.906 108.800 0.066 0.000 2.514 47 G HA2 0.027 3.987 3.960 0.000 0.000 0.245 47 G HA3 0.027 3.987 3.960 0.000 0.000 0.245 47 G C 0.901 175.826 174.900 0.042 0.000 1.488 47 G CA -0.080 45.066 45.100 0.078 0.000 1.063 47 G HN 0.297 nan 8.290 nan 0.000 0.557 48 E N -1.478 118.759 120.200 0.061 0.000 2.208 48 E HA -0.081 4.269 4.350 0.000 0.000 0.193 48 E C 0.092 176.717 176.600 0.041 0.000 0.988 48 E CA 0.423 56.851 56.400 0.047 0.000 0.828 48 E CB 0.032 29.765 29.700 0.056 0.000 0.763 48 E HN 0.473 nan 8.360 nan 0.000 0.478 49 H N -0.113 118.912 119.070 -0.074 0.000 2.860 49 H HA 0.340 4.896 4.556 0.000 0.000 0.312 49 H C -2.694 172.463 175.328 -0.286 0.000 0.995 49 H CA -2.569 53.358 56.048 -0.203 0.000 1.311 49 H CB 1.387 30.982 29.762 -0.280 0.000 1.478 49 H HN -0.106 nan 8.280 nan 0.000 0.508 50 P HA 0.072 nan 4.420 nan 0.000 0.276 50 P C -0.189 176.564 177.300 -0.911 0.000 1.253 50 P CA 0.043 62.685 63.100 -0.764 0.000 0.766 50 P CB 0.318 31.537 31.700 -0.801 0.000 0.845 51 F N 2.678 122.301 119.950 -0.546 0.000 2.789 51 F HA 0.112 4.639 4.527 -0.000 0.000 0.300 51 F C 0.763 176.428 175.800 -0.225 0.000 1.132 51 F CA 0.505 58.337 58.000 -0.280 0.000 1.404 51 F CB -0.024 38.933 39.000 -0.071 0.000 1.114 51 F HN 0.328 nan 8.300 nan 0.000 0.584 52 Y N -3.484 116.650 120.300 -0.277 0.000 2.713 52 Y HA 0.580 5.130 4.550 0.000 0.000 0.335 52 Y C -1.345 174.135 175.900 -0.701 0.000 1.222 52 Y CA -2.124 55.801 58.100 -0.291 0.000 1.061 52 Y CB 0.717 39.160 38.460 -0.027 0.000 1.314 52 Y HN -0.232 nan 8.280 nan 0.000 0.453 53 H N 0.421 119.343 119.070 -0.247 0.000 2.747 53 H HA 0.687 5.243 4.556 0.000 0.000 0.371 53 H C -1.267 173.947 175.328 -0.190 0.000 1.161 53 H CA -0.803 54.959 56.048 -0.478 0.000 1.167 53 H CB 2.326 31.472 29.762 -1.027 0.000 1.732 53 H HN 1.015 nan 8.280 nan 0.000 0.544 54 C N 3.986 123.398 119.300 0.185 0.000 2.608 54 C HA 0.584 5.044 4.460 0.000 0.000 0.325 54 C C -1.078 174.107 174.990 0.325 0.000 1.147 54 C CA -0.542 58.665 59.018 0.315 0.000 1.359 54 C CB -0.184 27.816 27.740 0.432 0.000 1.912 54 C HN 0.654 nan 8.230 nan 0.000 0.466 55 L N 6.043 127.461 121.223 0.326 0.000 2.329 55 L HA 0.805 5.145 4.340 0.000 0.000 0.279 55 L C -0.069 176.971 176.870 0.283 0.000 1.014 55 L CA -0.498 54.503 54.840 0.267 0.000 0.814 55 L CB 1.819 44.003 42.059 0.209 0.000 1.257 55 L HN 0.665 nan 8.230 nan 0.000 0.424 56 V N -0.001 120.054 119.914 0.236 0.000 2.769 56 V HA 0.911 5.031 4.120 0.000 0.000 0.312 56 V C -0.190 176.007 176.094 0.171 0.000 1.061 56 V CA -0.767 61.667 62.300 0.225 0.000 0.931 56 V CB 1.687 33.616 31.823 0.177 0.000 1.010 56 V HN 0.788 nan 8.190 nan 0.000 0.433 57 A N 2.569 125.477 122.820 0.148 0.000 2.276 57 A HA 0.779 5.099 4.320 0.000 0.000 0.316 57 A C -0.244 177.376 177.584 0.059 0.000 1.229 57 A CA -0.453 51.652 52.037 0.113 0.000 0.851 57 A CB 0.738 19.771 19.000 0.055 0.000 1.165 57 A HN 1.019 nan 8.150 nan 0.000 0.513 58 E N 1.504 121.755 120.200 0.086 0.000 2.210 58 E HA 0.540 4.890 4.350 0.000 0.000 0.266 58 E C -0.777 175.858 176.600 0.058 0.000 0.883 58 E CA -0.646 55.780 56.400 0.042 0.000 0.761 58 E CB 1.836 31.567 29.700 0.052 0.000 1.156 58 E HN 0.695 nan 8.360 nan 0.000 0.412 59 V N 1.650 121.561 119.914 -0.004 0.000 2.881 59 V HA 0.733 4.853 4.120 0.000 0.000 0.316 59 V C -2.263 173.842 176.094 0.018 0.000 1.070 59 V CA -1.629 60.686 62.300 0.024 0.000 0.976 59 V CB 1.113 32.920 31.823 -0.027 0.000 1.038 59 V HN 0.649 nan 8.190 nan 0.000 0.446 67 E N 0.574 120.735 120.200 -0.065 0.000 2.465 67 E HA 0.472 4.822 4.350 0.000 0.000 0.191 67 E C 1.085 177.460 176.600 -0.374 0.000 1.053 67 E CA 1.032 57.326 56.400 -0.176 0.000 0.869 67 E CB 0.108 29.726 29.700 -0.138 0.000 0.977 67 E HN 0.716 nan 8.360 nan 0.000 0.483 68 G N 0.425 109.054 108.800 -0.286 0.000 2.184 68 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 68 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 68 G C -0.130 174.633 174.900 -0.228 0.000 0.995 68 G CA -0.430 44.523 45.100 -0.246 0.000 0.651 68 G HN 0.307 nan 8.290 nan 0.000 0.511 69 H N 0.898 119.968 119.070 -0.001 0.000 2.525 69 H HA 0.544 5.100 4.556 0.000 0.000 0.339 69 H C 1.495 176.796 175.328 -0.044 0.000 1.109 69 H CA 0.436 56.472 56.048 -0.020 0.000 1.352 69 H CB 1.718 31.467 29.762 -0.022 0.000 1.461 69 H HN 0.322 nan 8.280 nan 0.000 0.533 70 S N 1.891 117.639 115.700 0.080 0.000 2.511 70 S HA 0.167 4.637 4.470 0.000 0.000 0.214 70 S C 0.755 175.329 174.600 -0.044 0.000 0.997 70 S CA -0.236 57.963 58.200 -0.001 0.000 0.908 70 S CB 0.194 63.400 63.200 0.010 0.000 0.803 70 S HN 0.412 nan 8.310 nan 0.000 0.504 71 I N 3.241 123.798 120.570 -0.020 0.000 2.301 71 I HA 0.213 4.383 4.170 0.000 0.000 0.292 71 I C 0.659 176.721 176.117 -0.091 0.000 1.046 71 I CA -0.548 60.726 61.300 -0.042 0.000 1.282 71 I CB 1.773 39.759 38.000 -0.022 0.000 1.409 71 I HN 0.179 nan 8.210 nan 0.000 0.484 72 V N 2.588 122.404 119.914 -0.163 0.000 3.380 72 V HA 0.652 4.772 4.120 0.000 0.000 0.307 72 V C 0.429 176.469 176.094 -0.090 0.000 1.434 72 V CA 0.020 62.176 62.300 -0.240 0.000 1.075 72 V CB 0.099 31.471 31.823 -0.751 0.000 0.954 72 V HN 0.762 nan 8.190 nan 0.000 0.444 73 G N 0.553 109.376 108.800 0.038 0.000 2.579 73 G HA2 0.647 4.607 3.960 0.000 0.000 0.292 73 G HA3 0.647 4.607 3.960 0.000 0.000 0.292 73 G C -1.584 173.531 174.900 0.358 0.000 1.484 73 G CA -0.119 45.072 45.100 0.150 0.000 0.813 73 G HN 1.012 nan 8.290 nan 0.000 0.515 74 F N -1.163 118.880 119.950 0.156 0.000 2.817 74 F HA 0.929 5.456 4.527 0.000 0.000 0.317 74 F C -1.028 174.949 175.800 0.294 0.000 1.168 74 F CA -1.474 56.643 58.000 0.195 0.000 0.911 74 F CB 1.302 40.395 39.000 0.155 0.000 1.337 74 F HN 1.396 nan 8.300 nan 0.000 0.464 75 A N 2.814 125.583 122.820 -0.084 0.000 2.459 75 A HA 0.717 5.037 4.320 0.000 0.000 0.296 75 A C -1.693 175.873 177.584 -0.029 0.000 1.039 75 A CA -0.558 51.335 52.037 -0.240 0.000 0.698 75 A CB 1.617 20.505 19.000 -0.187 0.000 1.261 75 A HN 1.128 nan 8.150 nan 0.000 0.405 76 M N 3.397 122.939 119.600 -0.096 0.000 2.294 76 M HA 0.753 5.233 4.480 0.000 0.000 0.335 76 M C -1.493 174.847 176.300 0.065 0.000 1.079 76 M CA -0.610 54.738 55.300 0.080 0.000 0.982 76 M CB 1.416 34.080 32.600 0.107 0.000 1.651 76 M HN 0.937 nan 8.290 nan 0.000 0.437 77 Y N 3.157 123.453 120.300 -0.007 0.000 2.705 77 Y HA 0.815 5.365 4.550 0.000 0.000 0.332 77 Y C -2.145 173.698 175.900 -0.095 0.000 1.221 77 Y CA -1.256 56.718 58.100 -0.210 0.000 1.059 77 Y CB 0.991 39.281 38.460 -0.285 0.000 1.298 77 Y HN 0.750 nan 8.280 nan 0.000 0.459 78 Y N -1.597 118.741 120.300 0.064 0.000 2.750 78 Y HA 0.742 5.292 4.550 0.000 0.000 0.335 78 Y C -2.158 173.673 175.900 -0.115 0.000 1.252 78 Y CA -2.403 55.624 58.100 -0.122 0.000 1.064 78 Y CB 0.903 39.367 38.460 0.008 0.000 1.321 78 Y HN 0.511 nan 8.280 nan 0.000 0.451 79 F N 1.226 121.466 119.950 0.484 0.000 2.399 79 F HA 0.731 5.258 4.527 0.000 0.000 0.334 79 F C 0.602 176.600 175.800 0.329 0.000 1.097 79 F CA -0.309 57.892 58.000 0.335 0.000 1.076 79 F CB 2.052 41.196 39.000 0.241 0.000 1.162 79 F HN 0.705 nan 8.300 nan 0.000 0.495 80 T N -1.075 113.737 114.554 0.430 0.000 2.858 80 T HA 0.624 4.974 4.350 0.000 0.000 0.285 80 T C -1.857 173.016 174.700 0.289 0.000 1.052 80 T CA -0.846 61.433 62.100 0.297 0.000 1.009 80 T CB 1.856 70.838 68.868 0.190 0.000 1.241 80 T HN 0.448 nan 8.240 nan 0.000 0.542 81 Y N 0.303 120.628 120.300 0.042 0.000 2.406 81 Y HA 0.506 5.056 4.550 0.000 0.000 0.340 81 Y C -1.196 174.677 175.900 -0.044 0.000 0.975 81 Y CA -1.114 56.991 58.100 0.007 0.000 1.056 81 Y CB 1.912 40.380 38.460 0.014 0.000 1.210 81 Y HN 0.874 nan 8.280 nan 0.000 0.448 82 D N 7.395 127.551 120.400 -0.406 0.000 2.344 82 D HA 0.267 4.907 4.640 0.000 0.000 0.239 82 D C -2.028 174.032 176.300 -0.399 0.000 1.064 82 D CA -2.135 51.661 54.000 -0.339 0.000 0.829 82 D CB 2.718 43.351 40.800 -0.278 0.000 1.129 82 D HN 0.332 nan 8.370 nan 0.000 0.506 83 P HA -0.077 nan 4.420 nan 0.000 0.225 83 P C 0.781 178.224 177.300 0.239 0.000 1.148 83 P CA 0.721 63.843 63.100 0.036 0.000 0.779 83 P CB 0.206 31.962 31.700 0.094 0.000 0.780 84 W N 0.607 121.851 121.300 -0.093 0.000 2.640 84 W HA 0.269 4.929 4.660 -0.000 0.000 0.271 84 W C 2.258 178.725 176.519 -0.087 0.000 1.218 84 W CA 0.164 57.473 57.345 -0.060 0.000 1.382 84 W CB -0.840 28.603 29.460 -0.029 0.000 1.067 84 W HN -0.033 nan 8.180 nan 0.000 0.590 85 I N -2.952 117.657 120.570 0.065 0.000 4.288 85 I HA 0.611 4.781 4.170 0.000 0.000 0.331 85 I C 0.997 177.019 176.117 -0.159 0.000 1.322 85 I CA 0.712 62.000 61.300 -0.020 0.000 1.149 85 I CB 0.133 38.137 38.000 0.007 0.000 1.112 85 I HN 0.026 nan 8.210 nan 0.000 0.403 86 G N 2.366 110.919 108.800 -0.411 0.000 2.482 86 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 86 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 86 G C -0.784 173.734 174.900 -0.637 0.000 1.271 86 G CA -0.444 44.240 45.100 -0.693 0.000 0.944 86 G HN 0.378 nan 8.290 nan 0.000 0.568 87 K N 0.170 120.470 120.400 -0.167 0.000 2.484 87 K HA 0.437 4.757 4.320 0.000 0.000 0.280 87 K C 0.047 176.649 176.600 0.005 0.000 1.013 87 K CA 0.482 56.815 56.287 0.076 0.000 1.029 87 K CB 0.238 32.819 32.500 0.135 0.000 0.902 87 K HN 0.434 nan 8.250 nan 0.000 0.481 88 L N 3.000 124.263 121.223 0.066 0.000 2.388 88 L HA 0.412 4.752 4.340 0.000 0.000 0.264 88 L C -1.076 175.894 176.870 0.166 0.000 0.998 88 L CA -1.380 53.458 54.840 -0.002 0.000 0.817 88 L CB 1.535 43.470 42.059 -0.207 0.000 1.338 88 L HN 0.399 nan 8.230 nan 0.000 0.414 89 L N 2.040 123.321 121.223 0.096 0.000 2.264 89 L HA 0.402 4.742 4.340 0.000 0.000 0.289 89 L C -1.269 175.605 176.870 0.008 0.000 1.044 89 L CA 0.056 54.947 54.840 0.086 0.000 0.807 89 L CB 0.743 42.792 42.059 -0.018 0.000 1.192 89 L HN 0.416 nan 8.230 nan 0.000 0.425 90 Y N 5.540 125.750 120.300 -0.150 0.000 2.342 90 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 90 Y C -0.845 174.862 175.900 -0.321 0.000 0.965 90 Y CA -0.789 57.181 58.100 -0.218 0.000 1.159 90 Y CB 1.475 39.760 38.460 -0.291 0.000 1.157 90 Y HN 0.666 nan 8.280 nan 0.000 0.486 91 L N 6.293 127.149 121.223 -0.612 0.000 2.295 91 L HA 0.303 4.643 4.340 0.000 0.000 0.288 91 L C 0.792 177.384 176.870 -0.464 0.000 1.079 91 L CA 0.325 54.902 54.840 -0.439 0.000 0.830 91 L CB 0.750 42.557 42.059 -0.420 0.000 1.200 91 L HN 0.806 nan 8.230 nan 0.000 0.438 92 E N 2.524 122.594 120.200 -0.216 0.000 2.060 92 E HA 0.033 4.383 4.350 0.000 0.000 0.189 92 E C -0.416 176.222 176.600 0.063 0.000 0.974 92 E CA 1.056 57.489 56.400 0.054 0.000 0.808 92 E CB 0.329 30.171 29.700 0.238 0.000 0.768 92 E HN 0.715 nan 8.360 nan 0.000 0.453 93 D N -1.313 119.081 120.400 -0.009 0.000 2.732 93 D HA 0.376 5.016 4.640 0.000 0.000 0.229 93 D C -1.712 174.486 176.300 -0.169 0.000 1.152 93 D CA -0.460 53.518 54.000 -0.036 0.000 0.854 93 D CB 1.197 42.008 40.800 0.017 0.000 1.590 93 D HN 0.079 nan 8.370 nan 0.000 0.468 94 F N 3.282 123.038 119.950 -0.324 0.000 2.630 94 F HA 0.563 5.090 4.527 0.000 0.000 0.325 94 F C -2.039 173.670 175.800 -0.153 0.000 1.184 94 F CA -0.922 56.877 58.000 -0.335 0.000 1.011 94 F CB 1.069 39.958 39.000 -0.184 0.000 1.268 94 F HN 0.290 nan 8.300 nan 0.000 0.480 95 F N 6.080 125.827 119.950 -0.339 0.000 2.650 95 F HA 0.691 5.218 4.527 0.000 0.000 0.310 95 F C -2.217 173.484 175.800 -0.165 0.000 1.112 95 F CA -0.626 57.210 58.000 -0.273 0.000 0.986 95 F CB 1.809 40.826 39.000 0.028 0.000 1.285 95 F HN 0.120 nan 8.300 nan 0.000 0.440 96 V N 6.321 125.537 119.914 -1.164 0.000 2.569 96 V HA 0.343 4.463 4.120 0.000 0.000 0.301 96 V C -0.019 175.414 176.094 -1.101 0.000 1.044 96 V CA -0.864 60.953 62.300 -0.805 0.000 0.874 96 V CB 1.893 33.396 31.823 -0.532 0.000 1.002 96 V HN 0.825 nan 8.190 nan 0.000 0.424 97 M N 2.318 121.575 119.600 -0.572 0.000 2.248 97 M HA -0.024 4.456 4.480 0.000 0.000 0.343 97 M C 1.805 178.034 176.300 -0.118 0.000 1.243 97 M CA 0.626 55.808 55.300 -0.196 0.000 1.025 97 M CB 0.375 33.086 32.600 0.184 0.000 1.759 97 M HN 0.864 nan 8.290 nan 0.000 0.452 98 S N 1.723 117.378 115.700 -0.075 0.000 2.378 98 S HA -0.213 4.257 4.470 0.000 0.000 0.229 98 S C 1.196 175.758 174.600 -0.062 0.000 1.052 98 S CA 2.192 60.355 58.200 -0.062 0.000 1.084 98 S CB -0.169 63.044 63.200 0.020 0.000 0.950 98 S HN 0.789 nan 8.310 nan 0.000 0.440 99 D N -0.508 119.845 120.400 -0.077 0.000 2.265 99 D HA -0.077 4.563 4.640 0.000 0.000 0.208 99 D C 0.896 176.972 176.300 -0.374 0.000 0.977 99 D CA 1.044 54.884 54.000 -0.267 0.000 0.871 99 D CB -0.245 40.278 40.800 -0.462 0.000 0.925 99 D HN 0.637 nan 8.370 nan 0.000 0.485 100 Y N 0.028 120.333 120.300 0.007 0.000 2.485 100 Y HA 0.241 4.791 4.550 0.000 0.000 0.260 100 Y C 0.817 176.760 175.900 0.071 0.000 1.173 100 Y CA -0.316 57.800 58.100 0.028 0.000 1.252 100 Y CB 0.215 38.615 38.460 -0.100 0.000 1.123 100 Y HN -0.318 nan 8.280 nan 0.000 0.524 101 R N -0.318 120.208 120.500 0.044 0.000 2.560 101 R HA 0.457 4.797 4.340 0.000 0.000 0.270 101 R C 1.153 177.327 176.300 -0.209 0.000 1.074 101 R CA 0.540 56.564 56.100 -0.127 0.000 1.140 101 R CB 0.524 30.674 30.300 -0.251 0.000 1.073 101 R HN 0.379 nan 8.270 nan 0.000 0.527 102 G N 0.759 109.384 108.800 -0.291 0.000 2.175 102 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 102 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 102 G C 0.319 174.905 174.900 -0.523 0.000 0.982 102 G CA -0.025 44.813 45.100 -0.436 0.000 0.641 102 G HN 0.567 nan 8.290 nan 0.000 0.527 103 F N 0.249 120.138 119.950 -0.102 0.000 2.721 103 F HA 0.462 4.989 4.527 0.000 0.000 0.301 103 F C 2.074 177.879 175.800 0.010 0.000 1.096 103 F CA 0.909 58.886 58.000 -0.038 0.000 1.308 103 F CB 1.036 40.017 39.000 -0.032 0.000 1.086 103 F HN 0.724 nan 8.300 nan 0.000 0.587 104 G N 0.051 108.896 108.800 0.075 0.000 2.229 104 G HA2 -0.216 3.744 3.960 0.000 0.000 0.189 104 G HA3 -0.216 3.744 3.960 0.000 0.000 0.189 104 G C 1.107 176.023 174.900 0.026 0.000 1.000 104 G CA 0.190 45.372 45.100 0.136 0.000 0.663 104 G HN 0.265 nan 8.290 nan 0.000 0.493 105 I N 1.414 121.751 120.570 -0.388 0.000 2.099 105 I HA -0.094 4.076 4.170 0.000 0.000 0.239 105 I C 3.060 179.147 176.117 -0.050 0.000 1.066 105 I CA 1.997 63.002 61.300 -0.492 0.000 1.324 105 I CB -0.679 36.967 38.000 -0.590 0.000 1.037 105 I HN 0.259 nan 8.210 nan 0.000 0.401 106 G N 0.133 108.907 108.800 -0.043 0.000 2.476 106 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 106 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 106 G C 1.763 176.859 174.900 0.327 0.000 1.164 106 G CA 1.185 46.365 45.100 0.135 0.000 0.768 106 G HN 0.373 nan 8.290 nan 0.000 0.560 107 S N 0.354 116.192 115.700 0.230 0.000 2.383 107 S HA -0.109 4.361 4.470 0.000 0.000 0.229 107 S C 2.197 176.878 174.600 0.134 0.000 1.030 107 S CA 1.610 59.905 58.200 0.159 0.000 1.002 107 S CB -0.189 63.082 63.200 0.120 0.000 0.829 107 S HN 0.503 nan 8.310 nan 0.000 0.467 108 E N 1.257 121.569 120.200 0.187 0.000 2.150 108 E HA 0.007 4.357 4.350 0.000 0.000 0.193 108 E C 1.757 178.440 176.600 0.139 0.000 0.985 108 E CA 0.795 57.312 56.400 0.196 0.000 0.814 108 E CB -0.276 29.649 29.700 0.376 0.000 0.752 108 E HN 0.530 nan 8.360 nan 0.000 0.466 109 I N 0.054 120.719 120.570 0.158 0.000 2.252 109 I HA -0.255 3.915 4.170 0.000 0.000 0.245 109 I C 2.145 178.224 176.117 -0.064 0.000 1.102 109 I CA 0.816 62.169 61.300 0.090 0.000 1.385 109 I CB -0.251 37.874 38.000 0.208 0.000 1.064 109 I HN 0.154 nan 8.210 nan 0.000 0.414 110 L N 0.680 121.867 121.223 -0.060 0.000 2.083 110 L HA -0.236 4.104 4.340 0.000 0.000 0.209 110 L C 2.635 179.432 176.870 -0.122 0.000 1.083 110 L CA 1.372 56.106 54.840 -0.176 0.000 0.752 110 L CB -0.560 41.429 42.059 -0.117 0.000 0.899 110 L HN 0.251 nan 8.230 nan 0.000 0.433 111 K N 0.561 120.932 120.400 -0.048 0.000 2.026 111 K HA -0.204 4.116 4.320 0.000 0.000 0.208 111 K C 1.815 178.385 176.600 -0.050 0.000 1.048 111 K CA 2.001 58.268 56.287 -0.035 0.000 0.929 111 K CB 0.018 32.523 32.500 0.008 0.000 0.713 111 K HN 0.241 nan 8.250 nan 0.000 0.439 112 N N 0.592 119.268 118.700 -0.041 0.000 2.142 112 N HA -0.103 4.638 4.740 0.000 0.000 0.186 112 N C 1.711 177.149 175.510 -0.119 0.000 1.023 112 N CA 1.094 54.115 53.050 -0.048 0.000 0.852 112 N CB -0.086 38.396 38.487 -0.007 0.000 0.998 112 N HN 0.113 nan 8.380 nan 0.000 0.424 113 L N -0.005 121.102 121.223 -0.193 0.000 2.079 113 L HA -0.160 4.180 4.340 0.000 0.000 0.210 113 L C 2.079 178.799 176.870 -0.250 0.000 1.081 113 L CA 0.932 55.575 54.840 -0.328 0.000 0.752 113 L CB -0.360 41.450 42.059 -0.414 0.000 0.896 113 L HN 0.177 nan 8.230 nan 0.000 0.433 114 S N -0.718 114.881 115.700 -0.169 0.000 2.368 114 S HA -0.223 4.247 4.470 0.000 0.000 0.225 114 S C 1.913 176.464 174.600 -0.082 0.000 1.030 114 S CA 1.187 59.319 58.200 -0.112 0.000 0.999 114 S CB -0.183 62.968 63.200 -0.082 0.000 0.844 114 S HN 0.469 nan 8.310 nan 0.000 0.459 115 Q N 0.305 120.061 119.800 -0.074 0.000 2.119 115 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 115 Q C 2.243 178.215 176.000 -0.046 0.000 0.972 115 Q CA 1.091 56.865 55.803 -0.047 0.000 0.847 115 Q CB -0.286 28.431 28.738 -0.034 0.000 0.903 115 Q HN 0.342 nan 8.270 nan 0.000 0.433 116 V N 0.936 120.803 119.914 -0.078 0.000 2.295 116 V HA -0.283 3.837 4.120 0.000 0.000 0.246 116 V C 2.254 178.346 176.094 -0.003 0.000 1.049 116 V CA 1.871 64.139 62.300 -0.054 0.000 1.024 116 V CB -0.892 30.822 31.823 -0.181 0.000 0.648 116 V HN 0.409 nan 8.190 nan 0.000 0.447 117 A N -0.704 122.090 122.820 -0.044 0.000 1.933 117 A HA -0.204 4.116 4.320 0.000 0.000 0.218 117 A C 2.189 179.776 177.584 0.004 0.000 1.175 117 A CA 1.920 53.960 52.037 0.006 0.000 0.628 117 A CB -0.397 18.582 19.000 -0.035 0.000 0.814 117 A HN 0.423 nan 8.150 nan 0.000 0.444 118 M N -0.649 118.942 119.600 -0.015 0.000 2.236 118 M HA -0.015 4.465 4.480 0.000 0.000 0.266 118 M C 2.043 178.335 176.300 -0.013 0.000 1.070 118 M CA 1.618 56.910 55.300 -0.013 0.000 1.137 118 M CB -1.057 31.532 32.600 -0.017 0.000 1.378 118 M HN 0.567 nan 8.290 nan 0.000 0.426 119 K N -0.184 120.208 120.400 -0.013 0.000 2.057 119 K HA -0.114 4.206 4.320 0.000 0.000 0.206 119 K C 1.668 178.249 176.600 -0.032 0.000 1.050 119 K CA 1.350 57.627 56.287 -0.017 0.000 0.935 119 K CB 0.065 32.559 32.500 -0.010 0.000 0.715 119 K HN 0.312 nan 8.250 nan 0.000 0.439 120 C N 1.227 120.506 119.300 -0.036 0.000 2.576 120 C HA 0.263 4.723 4.460 0.000 0.000 0.267 120 C C 0.048 174.996 174.990 -0.070 0.000 1.364 120 C CA -0.242 58.717 59.018 -0.099 0.000 1.723 120 C CB -1.273 26.345 27.740 -0.203 0.000 1.778 120 C HN 0.564 nan 8.230 nan 0.000 0.572 121 R N -1.479 119.003 120.500 -0.031 0.000 3.531 121 R HA -0.179 4.161 4.340 0.000 0.000 0.280 121 R C -0.250 176.046 176.300 -0.006 0.000 1.130 121 R CA 0.325 56.415 56.100 -0.017 0.000 0.757 121 R CB -2.771 27.517 30.300 -0.020 0.000 1.218 121 R HN 0.505 nan 8.270 nan 0.000 0.454 122 C N 1.043 120.348 119.300 0.009 0.000 2.593 122 C HA 0.143 4.603 4.460 0.000 0.000 0.409 122 C C 2.256 177.248 174.990 0.004 0.000 1.304 122 C CA 0.248 59.281 59.018 0.024 0.000 2.007 122 C CB 1.340 29.127 27.740 0.078 0.000 2.614 122 C HN 0.658 nan 8.230 nan 0.000 0.585 123 S N 1.119 116.812 115.700 -0.011 0.000 2.489 123 S HA 0.064 4.534 4.470 0.000 0.000 0.228 123 S C 0.525 175.122 174.600 -0.004 0.000 0.995 123 S CA 0.584 58.778 58.200 -0.011 0.000 0.934 123 S CB -0.015 63.173 63.200 -0.019 0.000 0.771 123 S HN 0.881 nan 8.310 nan 0.000 0.522 124 S N -0.467 115.222 115.700 -0.019 0.000 2.595 124 S HA 0.547 5.017 4.470 0.000 0.000 0.270 124 S C -1.747 172.844 174.600 -0.014 0.000 1.145 124 S CA -0.881 57.323 58.200 0.007 0.000 0.825 124 S CB 1.320 64.555 63.200 0.058 0.000 1.107 124 S HN 0.443 nan 8.310 nan 0.000 0.461 125 M N 3.458 123.099 119.600 0.069 0.000 2.181 125 M HA 0.512 4.992 4.480 0.000 0.000 0.323 125 M C -1.411 175.035 176.300 0.243 0.000 1.004 125 M CA -0.291 55.056 55.300 0.079 0.000 0.941 125 M CB 0.969 33.596 32.600 0.046 0.000 1.579 125 M HN 0.867 nan 8.290 nan 0.000 0.427 126 H N 4.522 123.577 119.070 -0.025 0.000 2.567 126 H HA 0.765 5.321 4.556 0.000 0.000 0.345 126 H C -1.053 174.091 175.328 -0.306 0.000 1.169 126 H CA -0.669 55.270 56.048 -0.182 0.000 1.227 126 H CB 1.391 31.135 29.762 -0.031 0.000 1.607 126 H HN 0.728 nan 8.280 nan 0.000 0.534 127 F N -1.176 118.561 119.950 -0.356 0.000 3.997 127 F HA 0.562 5.089 4.527 -0.000 0.000 0.333 127 F C -2.201 173.439 175.800 -0.267 0.000 1.122 127 F CA -1.120 56.566 58.000 -0.524 0.000 0.869 127 F CB 1.074 39.805 39.000 -0.448 0.000 1.747 127 F HN 0.206 nan 8.300 nan 0.000 0.518 128 L N 1.736 123.017 121.223 0.098 0.000 2.493 128 L HA 0.741 5.081 4.340 0.000 0.000 0.265 128 L C -1.512 175.425 176.870 0.110 0.000 0.954 128 L CA -0.957 53.900 54.840 0.028 0.000 0.844 128 L CB 2.266 44.385 42.059 0.101 0.000 1.302 128 L HN 0.494 nan 8.230 nan 0.000 0.405 129 V N 1.418 121.335 119.914 0.005 0.000 2.680 129 V HA 0.715 4.835 4.120 0.000 0.000 0.309 129 V C 0.081 176.157 176.094 -0.031 0.000 1.052 129 V CA -0.666 61.658 62.300 0.040 0.000 0.908 129 V CB 1.966 33.808 31.823 0.032 0.000 1.001 129 V HN 0.825 nan 8.190 nan 0.000 0.431 130 A N 2.753 125.473 122.820 -0.165 0.000 2.301 130 A HA 0.528 4.848 4.320 0.000 0.000 0.298 130 A C 1.154 178.503 177.584 -0.391 0.000 1.185 130 A CA -0.362 51.432 52.037 -0.406 0.000 0.830 130 A CB 0.452 18.736 19.000 -1.193 0.000 1.112 130 A HN 0.953 nan 8.150 nan 0.000 0.508 131 E N 3.546 123.662 120.200 -0.141 0.000 2.150 131 E HA -0.183 4.167 4.350 0.000 0.000 0.193 131 E C 0.981 177.588 176.600 0.012 0.000 0.985 131 E CA 1.123 57.510 56.400 -0.021 0.000 0.814 131 E CB -0.391 29.355 29.700 0.077 0.000 0.752 131 E HN 0.941 nan 8.360 nan 0.000 0.466 132 W N 1.729 123.074 121.300 0.076 0.000 3.315 132 W HA 0.231 4.891 4.660 -0.000 0.000 0.263 132 W C -0.348 176.221 176.519 0.083 0.000 1.336 132 W CA -0.135 57.251 57.345 0.068 0.000 1.544 132 W CB -1.223 28.273 29.460 0.061 0.000 1.068 132 W HN -0.047 nan 8.180 nan 0.000 0.741 133 N N 0.984 119.610 118.700 -0.124 0.000 2.747 133 N HA 0.021 4.761 4.740 0.000 0.000 0.262 133 N C 0.675 176.150 175.510 -0.058 0.000 1.261 133 N CA -0.090 52.894 53.050 -0.110 0.000 0.809 133 N CB 1.015 39.300 38.487 -0.337 0.000 1.450 133 N HN -0.228 nan 8.380 nan 0.000 0.560 134 E N 1.757 121.961 120.200 0.007 0.000 2.110 134 E HA -0.048 4.302 4.350 0.000 0.000 0.193 134 E C -1.028 175.586 176.600 0.023 0.000 0.988 134 E CA 1.102 57.515 56.400 0.022 0.000 0.804 134 E CB -0.664 29.055 29.700 0.032 0.000 0.745 134 E HN 0.582 nan 8.360 nan 0.000 0.458 135 P HA -0.119 nan 4.420 nan 0.000 0.214 135 P C 1.618 178.929 177.300 0.018 0.000 1.169 135 P CA 1.678 64.772 63.100 -0.009 0.000 0.908 135 P CB -0.031 31.635 31.700 -0.057 0.000 0.791 136 S N -0.713 114.980 115.700 -0.012 0.000 2.353 136 S HA -0.180 4.290 4.470 0.000 0.000 0.222 136 S C 1.910 176.661 174.600 0.252 0.000 1.035 136 S CA 1.343 59.579 58.200 0.060 0.000 1.025 136 S CB -1.335 61.923 63.200 0.096 0.000 0.902 136 S HN 0.092 nan 8.310 nan 0.000 0.440 137 I N 1.867 122.562 120.570 0.208 0.000 2.181 137 I HA -0.311 3.859 4.170 0.000 0.000 0.247 137 I C 1.840 178.074 176.117 0.195 0.000 1.081 137 I CA 1.517 62.944 61.300 0.212 0.000 1.340 137 I CB -0.575 37.482 38.000 0.096 0.000 1.036 137 I HN 0.285 nan 8.210 nan 0.000 0.417 138 N N 0.020 118.800 118.700 0.132 0.000 2.395 138 N HA -0.081 4.659 4.740 0.000 0.000 0.175 138 N C 1.575 177.139 175.510 0.090 0.000 1.029 138 N CA 0.433 53.541 53.050 0.096 0.000 0.897 138 N CB -0.265 38.261 38.487 0.064 0.000 0.991 138 N HN 0.243 nan 8.380 nan 0.000 0.441 139 F N -0.014 119.881 119.950 -0.092 0.000 2.333 139 F HA -0.111 4.416 4.527 0.000 0.000 0.300 139 F C 0.942 176.602 175.800 -0.233 0.000 1.083 139 F CA 1.234 59.101 58.000 -0.222 0.000 1.395 139 F CB -0.006 38.758 39.000 -0.394 0.000 1.056 139 F HN 0.040 nan 8.300 nan 0.000 0.529 140 Y N -0.428 119.863 120.300 -0.014 0.000 2.464 140 Y HA 0.144 4.694 4.550 0.000 0.000 0.288 140 Y C 2.411 178.292 175.900 -0.032 0.000 1.133 140 Y CA 0.737 58.806 58.100 -0.051 0.000 1.223 140 Y CB -0.909 37.642 38.460 0.152 0.000 1.187 140 Y HN -0.148 nan 8.280 nan 0.000 0.539 141 K N 0.806 121.307 120.400 0.169 0.000 2.152 141 K HA -0.189 4.131 4.320 0.000 0.000 0.206 141 K C 1.902 178.522 176.600 0.033 0.000 1.048 141 K CA 1.376 57.715 56.287 0.087 0.000 0.933 141 K CB -0.049 32.495 32.500 0.073 0.000 0.721 141 K HN 0.214 nan 8.250 nan 0.000 0.447 142 R N -0.186 120.314 120.500 -0.001 0.000 2.235 142 R HA -0.006 4.334 4.340 0.000 0.000 0.213 142 R C 1.350 177.617 176.300 -0.055 0.000 1.059 142 R CA 0.699 56.781 56.100 -0.031 0.000 0.997 142 R CB 0.112 30.384 30.300 -0.047 0.000 0.884 142 R HN 0.118 nan 8.270 nan 0.000 0.462 143 R N -0.655 119.806 120.500 -0.064 0.000 2.427 143 R HA 0.129 4.469 4.340 0.000 0.000 0.262 143 R C 0.692 176.988 176.300 -0.006 0.000 0.943 143 R CA 0.452 56.512 56.100 -0.067 0.000 1.081 143 R CB 0.981 31.203 30.300 -0.130 0.000 1.166 143 R HN 0.288 nan 8.270 nan 0.000 0.534 144 G N 0.728 109.535 108.800 0.011 0.000 2.179 144 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 144 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 144 G C 0.363 175.286 174.900 0.039 0.000 0.977 144 G CA 0.039 45.151 45.100 0.020 0.000 0.641 144 G HN 0.449 nan 8.290 nan 0.000 0.533 145 A N 0.764 123.632 122.820 0.079 0.000 2.618 145 A HA 0.563 4.883 4.320 0.000 0.000 0.293 145 A C 1.033 178.630 177.584 0.022 0.000 1.413 145 A CA 1.322 53.416 52.037 0.096 0.000 1.074 145 A CB -0.250 18.894 19.000 0.241 0.000 1.087 145 A HN 1.639 nan 8.150 nan 0.000 0.553 146 S N 1.996 117.685 115.700 -0.017 0.000 2.549 146 S HA 0.021 4.491 4.470 0.000 0.000 0.286 146 S C 0.275 174.823 174.600 -0.087 0.000 1.314 146 S CA -0.459 57.718 58.200 -0.038 0.000 1.062 146 S CB 0.198 63.377 63.200 -0.034 0.000 0.865 146 S HN 0.700 nan 8.310 nan 0.000 0.498 147 D N 4.100 124.462 120.400 -0.065 0.000 2.346 147 D HA -0.005 4.635 4.640 0.000 0.000 0.267 147 D C -0.111 176.127 176.300 -0.103 0.000 1.320 147 D CA -0.264 53.684 54.000 -0.087 0.000 0.951 147 D CB 0.184 40.958 40.800 -0.043 0.000 1.079 147 D HN 0.465 nan 8.370 nan 0.000 0.509 148 L N 4.711 125.830 121.223 -0.173 0.000 2.391 148 L HA 0.030 4.370 4.340 0.000 0.000 0.249 148 L C 1.453 178.257 176.870 -0.110 0.000 1.308 148 L CA 0.054 54.790 54.840 -0.173 0.000 1.209 148 L CB -0.547 41.322 42.059 -0.317 0.000 1.401 148 L HN 0.301 nan 8.230 nan 0.000 0.416 149 S N -1.383 114.288 115.700 -0.049 0.000 2.723 149 S HA -0.112 4.358 4.470 0.000 0.000 0.231 149 S C 1.940 176.567 174.600 0.044 0.000 0.967 149 S CA 0.771 58.968 58.200 -0.004 0.000 0.958 149 S CB -0.448 62.757 63.200 0.008 0.000 0.778 149 S HN 0.653 nan 8.310 nan 0.000 0.537 150 S N 1.645 117.364 115.700 0.032 0.000 2.419 150 S HA -0.181 4.289 4.470 0.000 0.000 0.235 150 S C 1.772 176.511 174.600 0.231 0.000 1.019 150 S CA 1.343 59.612 58.200 0.115 0.000 0.982 150 S CB -0.483 62.738 63.200 0.035 0.000 0.789 150 S HN 0.802 nan 8.310 nan 0.000 0.490 151 E N 0.944 121.223 120.200 0.132 0.000 2.265 151 E HA -0.112 4.238 4.350 0.000 0.000 0.196 151 E C 0.687 177.518 176.600 0.384 0.000 0.996 151 E CA 0.318 56.850 56.400 0.219 0.000 0.832 151 E CB -0.119 29.622 29.700 0.068 0.000 0.756 151 E HN 0.521 nan 8.360 nan 0.000 0.491 152 E N 0.294 120.628 120.200 0.223 0.000 2.406 152 E HA -0.062 4.288 4.350 0.000 0.000 0.258 152 E C 0.323 176.939 176.600 0.027 0.000 1.043 152 E CA 1.094 57.563 56.400 0.115 0.000 0.929 152 E CB 0.375 30.112 29.700 0.061 0.000 0.969 152 E HN 0.400 nan 8.360 nan 0.000 0.462 153 G N 4.099 112.851 108.800 -0.079 0.000 2.168 153 G HA2 -0.221 3.739 3.960 0.000 0.000 0.197 153 G HA3 -0.221 3.739 3.960 0.000 0.000 0.197 153 G C -0.667 173.900 174.900 -0.556 0.000 0.997 153 G CA -0.096 44.801 45.100 -0.338 0.000 0.658 153 G HN 0.469 nan 8.290 nan 0.000 0.513 154 W N -0.050 121.262 121.300 0.021 0.000 2.819 154 W HA 0.792 5.452 4.660 0.000 0.000 0.337 154 W C 0.327 176.851 176.519 0.008 0.000 1.077 154 W CA -1.191 56.172 57.345 0.030 0.000 1.226 154 W CB 1.262 30.733 29.460 0.019 0.000 1.419 154 W HN 0.016 nan 8.180 nan 0.000 0.502 155 R N 2.797 123.449 120.500 0.254 0.000 2.272 155 R HA 0.351 4.691 4.340 0.000 0.000 0.323 155 R C -0.709 175.558 176.300 -0.054 0.000 1.002 155 R CA -1.143 54.969 56.100 0.020 0.000 0.900 155 R CB 1.063 31.323 30.300 -0.067 0.000 1.151 155 R HN 0.373 nan 8.270 nan 0.000 0.507 156 L N 3.817 124.997 121.223 -0.072 0.000 2.559 156 L HA 0.158 4.498 4.340 0.000 0.000 0.274 156 L C -1.107 175.635 176.870 -0.213 0.000 1.205 156 L CA 1.026 55.842 54.840 -0.041 0.000 0.907 156 L CB -0.086 41.962 42.059 -0.019 0.000 1.153 156 L HN 0.379 nan 8.230 nan 0.000 0.490 157 F N 4.313 124.291 119.950 0.046 0.000 2.598 157 F HA 0.675 5.202 4.527 0.000 0.000 0.327 157 F C -0.216 175.600 175.800 0.026 0.000 1.057 157 F CA -0.571 57.449 58.000 0.033 0.000 0.957 157 F CB 1.716 40.734 39.000 0.029 0.000 1.278 157 F HN 0.511 nan 8.300 nan 0.000 0.484 158 K N 1.309 121.870 120.400 0.269 0.000 2.523 158 K HA 0.740 5.060 4.320 0.000 0.000 0.257 158 K C -2.020 174.668 176.600 0.147 0.000 0.932 158 K CA -0.631 55.752 56.287 0.160 0.000 0.812 158 K CB 2.230 34.797 32.500 0.111 0.000 1.326 158 K HN 0.623 nan 8.250 nan 0.000 0.433 159 I N 2.951 123.593 120.570 0.121 0.000 2.420 159 I HA 0.193 4.363 4.170 0.000 0.000 0.282 159 I C -0.660 175.558 176.117 0.169 0.000 1.019 159 I CA -0.883 60.498 61.300 0.136 0.000 1.130 159 I CB 1.537 39.593 38.000 0.094 0.000 1.262 159 I HN 0.652 nan 8.210 nan 0.000 0.454 160 D N 5.164 125.711 120.400 0.245 0.000 2.357 160 D HA 0.023 4.663 4.640 0.000 0.000 0.242 160 D C 1.166 177.526 176.300 0.099 0.000 1.153 160 D CA -0.085 54.010 54.000 0.158 0.000 0.918 160 D CB 1.395 42.280 40.800 0.143 0.000 1.181 160 D HN 0.449 nan 8.370 nan 0.000 0.435 161 K N 1.107 121.525 120.400 0.029 0.000 2.127 161 K HA -0.295 4.025 4.320 0.000 0.000 0.212 161 K C 1.607 178.175 176.600 -0.053 0.000 1.050 161 K CA 1.820 58.102 56.287 -0.008 0.000 0.929 161 K CB 0.053 32.539 32.500 -0.024 0.000 0.715 161 K HN 0.474 nan 8.250 nan 0.000 0.457 162 E N -0.544 119.570 120.200 -0.143 0.000 2.033 162 E HA -0.242 4.108 4.350 0.000 0.000 0.199 162 E C 1.853 178.277 176.600 -0.293 0.000 1.011 162 E CA 1.876 58.102 56.400 -0.291 0.000 0.815 162 E CB -0.225 29.155 29.700 -0.533 0.000 0.755 162 E HN 0.487 nan 8.360 nan 0.000 0.451 163 Y N 0.442 120.747 120.300 0.009 0.000 2.421 163 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 163 Y C 2.163 178.065 175.900 0.005 0.000 1.136 163 Y CA 0.622 58.727 58.100 0.008 0.000 1.255 163 Y CB -0.167 38.301 38.460 0.013 0.000 0.991 163 Y HN 0.098 nan 8.280 nan 0.000 0.552 164 L N -1.014 120.272 121.223 0.105 0.000 2.044 164 L HA -0.172 4.168 4.340 0.000 0.000 0.205 164 L C 2.152 179.039 176.870 0.030 0.000 1.075 164 L CA 0.993 55.871 54.840 0.064 0.000 0.747 164 L CB -0.653 41.433 42.059 0.045 0.000 0.903 164 L HN 0.226 nan 8.230 nan 0.000 0.435 165 L N 0.046 121.270 121.223 0.002 0.000 2.079 165 L HA -0.257 4.083 4.340 0.000 0.000 0.210 165 L C 2.691 179.561 176.870 -0.001 0.000 1.081 165 L CA 1.337 56.171 54.840 -0.009 0.000 0.752 165 L CB -0.490 41.551 42.059 -0.030 0.000 0.896 165 L HN 0.268 nan 8.230 nan 0.000 0.433 166 K N 0.286 120.690 120.400 0.006 0.000 2.026 166 K HA -0.191 4.129 4.320 0.000 0.000 0.208 166 K C 2.159 178.777 176.600 0.031 0.000 1.048 166 K CA 1.576 57.876 56.287 0.021 0.000 0.929 166 K CB -0.055 32.474 32.500 0.048 0.000 0.713 166 K HN 0.209 nan 8.250 nan 0.000 0.439 167 M N -0.024 119.601 119.600 0.042 0.000 2.319 167 M HA -0.057 4.423 4.480 0.000 0.000 0.265 167 M C 2.166 178.478 176.300 0.020 0.000 1.068 167 M CA 1.025 56.345 55.300 0.034 0.000 1.118 167 M CB -0.064 32.560 32.600 0.039 0.000 1.395 167 M HN 0.285 nan 8.290 nan 0.000 0.435 168 A N 1.039 123.869 122.820 0.017 0.000 1.824 168 A HA 0.130 4.450 4.320 0.000 0.000 0.215 168 A C 1.567 179.155 177.584 0.006 0.000 1.209 168 A CA 1.362 53.404 52.037 0.009 0.000 0.614 168 A CB -1.131 17.873 19.000 0.006 0.000 0.852 168 A HN 0.431 nan 8.150 nan 0.000 0.447 169 A N 0.000 122.822 122.820 0.004 0.000 2.254 169 A HA 0.000 4.320 4.320 0.000 0.000 0.244 169 A CA 0.000 52.038 52.037 0.002 0.000 0.836 169 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486