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 3jwn_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRDNGcSVAA ESTNFTVDLM ENAAKQFNNI GATTPVVPFR DATA SEQUENCE ILLSPcGNAV SAVKVGFTGV ADSHNANLLA LENTVSAAAG LGIQLLNEQQ DATA SEQUENCE NQIPLNAPSS ALSWTTLTPG KPNTLNFYAR LMATQVPVTA GHINATATFT DATA SEQUENCE LEYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.364 120.762 120.400 -0.003 0.000 2.249 2 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 2 D C 0.873 177.171 176.300 -0.003 0.000 0.962 2 D CA 1.338 55.337 54.000 -0.003 0.000 0.860 2 D CB 0.298 41.097 40.800 -0.003 0.000 0.955 2 D HN 0.305 nan 8.370 nan 0.000 0.505 3 S N -1.050 114.648 115.700 -0.004 0.000 2.570 3 S HA 0.504 4.974 4.470 -0.000 0.000 0.286 3 S C -1.389 173.208 174.600 -0.005 0.000 1.099 3 S CA -0.492 57.706 58.200 -0.004 0.000 0.913 3 S CB 2.270 65.468 63.200 -0.004 0.000 1.085 3 S HN 0.052 nan 8.310 nan 0.000 0.480 4 T N 3.451 118.002 114.554 -0.006 0.000 3.172 4 T HA 0.507 4.857 4.350 -0.000 0.000 0.320 4 T C -1.337 173.358 174.700 -0.008 0.000 1.085 4 T CA -0.498 61.598 62.100 -0.007 0.000 1.052 4 T CB 0.335 69.198 68.868 -0.007 0.000 1.107 4 T HN 0.547 nan 8.240 nan 0.000 0.458 5 I N 4.137 124.701 120.570 -0.009 0.000 2.331 5 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 5 I C 0.306 176.415 176.117 -0.014 0.000 0.998 5 I CA -0.542 60.752 61.300 -0.011 0.000 1.267 5 I CB 1.810 39.803 38.000 -0.010 0.000 1.386 5 I HN 0.506 nan 8.210 nan 0.000 0.476 6 T N 7.225 121.770 114.554 -0.016 0.000 2.791 6 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 6 T C -0.115 174.569 174.700 -0.026 0.000 0.999 6 T CA -0.344 61.743 62.100 -0.021 0.000 0.952 6 T CB 0.855 69.710 68.868 -0.021 0.000 0.938 6 T HN 0.261 nan 8.240 nan 0.000 0.444 7 I N 3.276 123.827 120.570 -0.033 0.000 2.437 7 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 7 I C 0.496 176.577 176.117 -0.060 0.000 0.984 7 I CA -0.863 60.414 61.300 -0.039 0.000 1.214 7 I CB 1.384 39.364 38.000 -0.035 0.000 1.365 7 I HN 0.294 nan 8.210 nan 0.000 0.469 8 R N 2.764 123.221 120.500 -0.070 0.000 2.740 8 R HA 0.810 5.150 4.340 -0.000 0.000 0.273 8 R C -0.724 175.496 176.300 -0.134 0.000 0.998 8 R CA -0.858 55.171 56.100 -0.117 0.000 0.900 8 R CB 2.663 32.899 30.300 -0.105 0.000 1.223 8 R HN 0.926 nan 8.270 nan 0.000 0.466 9 G N 0.726 109.373 108.800 -0.254 0.000 2.315 9 G HA2 0.291 4.251 3.960 -0.000 0.000 0.294 9 G HA3 0.291 4.251 3.960 -0.000 0.000 0.294 9 G C -2.275 172.348 174.900 -0.461 0.000 1.300 9 G CA -0.728 44.232 45.100 -0.233 0.000 0.843 9 G HN 0.344 nan 8.290 nan 0.000 0.527 10 Y N -1.301 118.995 120.300 -0.007 0.000 2.512 10 Y HA 0.580 5.130 4.550 -0.000 0.000 0.348 10 Y C 0.148 176.043 175.900 -0.009 0.000 0.990 10 Y CA -0.997 57.098 58.100 -0.008 0.000 1.033 10 Y CB 2.675 41.129 38.460 -0.009 0.000 1.259 10 Y HN 0.365 nan 8.280 nan 0.000 0.461 11 V N 4.605 124.606 119.914 0.145 0.000 2.364 11 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 11 V C -0.102 176.039 176.094 0.079 0.000 1.036 11 V CA -0.872 61.478 62.300 0.083 0.000 0.880 11 V CB 0.407 32.256 31.823 0.045 0.000 0.991 11 V HN 0.606 nan 8.190 nan 0.000 0.460 12 R N 2.326 122.856 120.500 0.050 0.000 2.486 12 R HA 0.389 4.729 4.340 -0.000 0.000 0.286 12 R C -0.478 175.818 176.300 -0.007 0.000 0.999 12 R CA -0.907 55.201 56.100 0.013 0.000 0.993 12 R CB 1.141 31.438 30.300 -0.005 0.000 1.084 12 R HN 0.613 nan 8.270 nan 0.000 0.487 13 D N 1.947 122.333 120.400 -0.023 0.000 2.365 13 D HA 0.031 4.671 4.640 -0.000 0.000 0.237 13 D C 0.358 176.625 176.300 -0.055 0.000 1.190 13 D CA -0.120 53.854 54.000 -0.045 0.000 0.867 13 D CB 0.482 41.254 40.800 -0.046 0.000 1.050 13 D HN 0.420 nan 8.370 nan 0.000 0.491 14 N N 2.615 121.277 118.700 -0.064 0.000 2.214 14 N HA 0.131 4.871 4.740 -0.000 0.000 0.214 14 N C 0.395 175.840 175.510 -0.108 0.000 1.132 14 N CA -0.599 52.422 53.050 -0.048 0.000 0.856 14 N CB 0.787 39.267 38.487 -0.012 0.000 1.020 14 N HN 0.285 nan 8.380 nan 0.000 0.509 15 G N -0.644 107.991 108.800 -0.275 0.000 3.042 15 G HA2 0.619 4.579 3.960 -0.000 0.000 0.278 15 G HA3 0.619 4.579 3.960 -0.000 0.000 0.278 15 G C -1.487 173.103 174.900 -0.516 0.000 1.371 15 G CA -0.437 44.201 45.100 -0.769 0.000 1.009 15 G HN 0.253 nan 8.290 nan 0.000 0.523 16 c N -1.069 117.135 118.600 -0.661 0.000 2.994 16 c HA 0.780 5.350 4.570 -0.000 0.000 0.304 16 c C 0.280 174.352 174.090 -0.031 0.000 1.273 16 c CA -0.577 55.678 56.329 -0.123 0.000 1.537 16 c CB 1.599 44.206 42.510 0.162 0.000 2.001 16 c HN 0.674 nan 8.230 nan 0.000 0.471 17 S N 0.749 116.470 115.700 0.035 0.000 2.554 17 S HA 0.447 4.917 4.470 -0.000 0.000 0.278 17 S C -0.230 174.452 174.600 0.137 0.000 1.242 17 S CA -0.463 57.783 58.200 0.076 0.000 1.051 17 S CB 1.066 64.294 63.200 0.047 0.000 0.986 17 S HN 0.502 nan 8.310 nan 0.000 0.502 18 V N 3.198 123.216 119.914 0.174 0.000 2.529 18 V HA 0.245 4.365 4.120 -0.000 0.000 0.292 18 V C 0.898 177.082 176.094 0.151 0.000 1.028 18 V CA -0.410 62.016 62.300 0.209 0.000 1.074 18 V CB 0.040 32.035 31.823 0.286 0.000 0.958 18 V HN 1.019 nan 8.190 nan 0.000 0.481 19 A N 4.736 127.633 122.820 0.128 0.000 2.406 19 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 19 A C 1.636 179.280 177.584 0.101 0.000 1.082 19 A CA 0.358 52.450 52.037 0.091 0.000 0.786 19 A CB 0.174 19.211 19.000 0.062 0.000 1.029 19 A HN 1.293 nan 8.150 nan 0.000 0.495 20 A N 0.244 123.110 122.820 0.078 0.000 1.908 20 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 20 A C 1.788 179.428 177.584 0.092 0.000 1.181 20 A CA 2.006 54.090 52.037 0.079 0.000 0.627 20 A CB -0.783 18.251 19.000 0.057 0.000 0.818 20 A HN 0.935 nan 8.150 nan 0.000 0.445 21 E N -0.156 120.088 120.200 0.073 0.000 2.065 21 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 21 E C 1.999 178.673 176.600 0.123 0.000 1.016 21 E CA 1.761 58.202 56.400 0.067 0.000 0.818 21 E CB -0.227 29.480 29.700 0.013 0.000 0.749 21 E HN 0.590 nan 8.360 nan 0.000 0.453 22 S N 0.044 115.824 115.700 0.133 0.000 2.593 22 S HA -0.003 4.467 4.470 -0.000 0.000 0.217 22 S C 1.743 176.622 174.600 0.466 0.000 0.966 22 S CA 0.347 58.697 58.200 0.250 0.000 0.914 22 S CB 0.116 63.380 63.200 0.106 0.000 0.776 22 S HN 0.240 nan 8.310 nan 0.000 0.523 23 T N 3.068 117.811 114.554 0.316 0.000 2.624 23 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 23 T C 0.701 175.574 174.700 0.289 0.000 1.041 23 T CA 1.199 63.461 62.100 0.271 0.000 1.159 23 T CB -0.141 68.820 68.868 0.155 0.000 0.863 23 T HN 0.432 nan 8.240 nan 0.000 0.434 24 N N 0.272 119.131 118.700 0.265 0.000 2.324 24 N HA 0.520 5.260 4.740 -0.000 0.000 0.285 24 N C -1.416 174.238 175.510 0.239 0.000 1.076 24 N CA -0.492 52.662 53.050 0.173 0.000 0.864 24 N CB 2.742 41.267 38.487 0.064 0.000 1.632 24 N HN 0.335 nan 8.380 nan 0.000 0.478 25 F N -1.434 118.556 119.950 0.067 0.000 2.789 25 F HA 0.684 5.211 4.527 0.000 0.000 0.319 25 F C -1.032 174.760 175.800 -0.015 0.000 1.168 25 F CA -0.670 57.346 58.000 0.026 0.000 0.934 25 F CB 1.312 40.328 39.000 0.027 0.000 1.375 25 F HN 0.086 nan 8.300 nan 0.000 0.480 26 T N 1.144 115.839 114.554 0.235 0.000 2.907 26 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 26 T C -1.400 173.392 174.700 0.154 0.000 1.043 26 T CA -0.698 61.444 62.100 0.071 0.000 1.003 26 T CB 2.080 70.978 68.868 0.050 0.000 1.084 26 T HN 0.595 nan 8.240 nan 0.000 0.483 27 V N 2.294 122.219 119.914 0.018 0.000 2.444 27 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 27 V C -0.705 175.406 176.094 0.028 0.000 1.022 27 V CA -0.792 61.529 62.300 0.035 0.000 0.850 27 V CB 1.752 33.525 31.823 -0.083 0.000 0.992 27 V HN 0.834 nan 8.190 nan 0.000 0.426 28 D N 3.996 124.432 120.400 0.059 0.000 2.359 28 D HA 0.362 5.002 4.640 -0.000 0.000 0.230 28 D C 0.723 177.058 176.300 0.059 0.000 1.118 28 D CA -0.151 53.879 54.000 0.050 0.000 0.844 28 D CB 1.614 42.445 40.800 0.051 0.000 1.059 28 D HN 0.428 nan 8.370 nan 0.000 0.493 29 L N 3.592 124.846 121.223 0.051 0.000 2.492 29 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 29 L C 1.205 178.106 176.870 0.052 0.000 1.132 29 L CA 0.131 55.008 54.840 0.061 0.000 0.850 29 L CB -0.419 41.675 42.059 0.058 0.000 0.966 29 L HN 0.529 nan 8.230 nan 0.000 0.454 30 M N -1.542 118.082 119.600 0.041 0.000 7.319 30 M HA -0.257 4.223 4.480 -0.000 0.000 0.181 30 M C 0.282 176.596 176.300 0.023 0.000 0.480 30 M CA 1.060 56.378 55.300 0.030 0.000 1.311 30 M CB -0.628 31.991 32.600 0.031 0.000 0.421 30 M HN 0.015 nan 8.290 nan 0.000 0.232 31 E N 2.059 122.267 120.200 0.012 0.000 2.354 31 E HA 0.244 4.594 4.350 -0.000 0.000 0.269 31 E C -1.381 175.223 176.600 0.008 0.000 1.036 31 E CA 0.082 56.484 56.400 0.004 0.000 0.876 31 E CB 0.539 30.235 29.700 -0.007 0.000 1.009 31 E HN 0.448 nan 8.360 nan 0.000 0.416 32 N N 1.995 120.702 118.700 0.012 0.000 2.430 32 N HA 0.270 5.010 4.740 -0.000 0.000 0.290 32 N C -1.004 174.485 175.510 -0.036 0.000 1.063 32 N CA -0.487 52.563 53.050 -0.001 0.000 0.883 32 N CB 1.918 40.449 38.487 0.072 0.000 1.465 32 N HN 0.452 nan 8.380 nan 0.000 0.493 33 A N 1.165 123.922 122.820 -0.106 0.000 2.477 33 A HA 0.452 4.772 4.320 -0.000 0.000 0.246 33 A C 1.260 178.726 177.584 -0.197 0.000 1.078 33 A CA 0.209 52.173 52.037 -0.122 0.000 0.770 33 A CB 0.315 19.238 19.000 -0.128 0.000 1.011 33 A HN 0.801 nan 8.150 nan 0.000 0.494 34 A N 1.993 124.765 122.820 -0.080 0.000 1.929 34 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 34 A C 2.008 179.547 177.584 -0.076 0.000 1.176 34 A CA 1.743 53.786 52.037 0.009 0.000 0.628 34 A CB -0.360 18.685 19.000 0.074 0.000 0.816 34 A HN 0.883 nan 8.150 nan 0.000 0.444 35 K N 0.256 120.593 120.400 -0.106 0.000 2.209 35 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 35 K C 2.155 178.665 176.600 -0.149 0.000 1.048 35 K CA 1.459 57.696 56.287 -0.084 0.000 0.940 35 K CB -0.154 32.307 32.500 -0.065 0.000 0.729 35 K HN 0.800 nan 8.250 nan 0.000 0.451 36 Q N -0.321 119.288 119.800 -0.319 0.000 2.500 36 Q HA -0.110 4.230 4.340 -0.000 0.000 0.213 36 Q C -0.204 175.603 176.000 -0.321 0.000 0.974 36 Q CA 0.667 56.263 55.803 -0.345 0.000 0.918 36 Q CB -0.215 28.274 28.738 -0.415 0.000 0.980 36 Q HN 0.227 nan 8.270 nan 0.000 0.505 37 F N 2.991 122.934 119.950 -0.012 0.000 2.626 37 F HA 0.231 4.758 4.527 -0.000 0.000 0.353 37 F C -0.100 175.692 175.800 -0.013 0.000 1.230 37 F CA -1.055 56.937 58.000 -0.014 0.000 1.298 37 F CB 0.016 39.006 39.000 -0.017 0.000 1.670 37 F HN 0.013 nan 8.300 nan 0.000 0.633 38 N N 4.849 123.618 118.700 0.116 0.000 2.448 38 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 38 N C -0.239 175.312 175.510 0.068 0.000 1.136 38 N CA 0.092 53.182 53.050 0.067 0.000 0.953 38 N CB 0.149 38.654 38.487 0.029 0.000 1.251 38 N HN 0.538 nan 8.380 nan 0.000 0.502 39 N N 0.205 118.942 118.700 0.061 0.000 5.488 39 N HA -0.201 4.539 4.740 -0.000 0.000 0.373 39 N C -0.217 175.317 175.510 0.040 0.000 1.258 39 N CA 0.382 53.456 53.050 0.041 0.000 2.561 39 N CB 0.031 38.535 38.487 0.029 0.000 0.565 39 N HN 0.428 nan 8.380 nan 0.000 0.714 40 I N 0.862 121.443 120.570 0.017 0.000 2.683 40 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 40 I C 1.732 177.858 176.117 0.016 0.000 1.175 40 I CA 1.553 62.855 61.300 0.003 0.000 1.429 40 I CB -0.077 37.922 38.000 -0.002 0.000 1.371 40 I HN 0.928 nan 8.210 nan 0.000 0.569 41 G N 4.210 113.018 108.800 0.013 0.000 2.213 41 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 41 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 41 G C 0.390 175.319 174.900 0.049 0.000 0.992 41 G CA -0.129 44.985 45.100 0.024 0.000 0.632 41 G HN 0.977 nan 8.290 nan 0.000 0.511 42 A N 0.815 123.685 122.820 0.083 0.000 2.477 42 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 42 A C 0.809 178.510 177.584 0.195 0.000 1.078 42 A CA 1.527 53.647 52.037 0.137 0.000 0.770 42 A CB 0.156 19.271 19.000 0.192 0.000 1.011 42 A HN 1.856 nan 8.150 nan 0.000 0.494 43 T N -0.273 114.373 114.554 0.154 0.000 2.876 43 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 43 T C 0.150 174.931 174.700 0.135 0.000 1.014 43 T CA -0.009 62.187 62.100 0.160 0.000 0.986 43 T CB 1.139 70.056 68.868 0.082 0.000 1.021 43 T HN 1.133 nan 8.240 nan 0.000 0.458 44 T N 0.689 115.347 114.554 0.173 0.000 2.726 44 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 44 T C -2.428 172.299 174.700 0.045 0.000 1.013 44 T CA -1.234 60.915 62.100 0.082 0.000 0.996 44 T CB -0.556 68.384 68.868 0.121 0.000 1.016 44 T HN 0.487 nan 8.240 nan 0.000 0.529 45 P HA 0.270 nan 4.420 nan 0.000 0.272 45 P C -0.268 177.051 177.300 0.031 0.000 1.240 45 P CA -0.713 62.391 63.100 0.007 0.000 0.791 45 P CB 0.169 31.869 31.700 0.000 0.000 0.978 46 V N -0.351 119.565 119.914 0.003 0.000 2.614 46 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 46 V C -0.253 175.939 176.094 0.164 0.000 1.049 46 V CA -0.331 61.998 62.300 0.047 0.000 1.038 46 V CB 0.729 32.448 31.823 -0.174 0.000 0.980 46 V HN 0.159 nan 8.190 nan 0.000 0.481 47 V N 7.341 127.401 119.914 0.243 0.000 2.357 47 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 47 V C -2.102 174.178 176.094 0.310 0.000 1.018 47 V CA -1.539 60.907 62.300 0.243 0.000 0.841 47 V CB 1.469 33.403 31.823 0.185 0.000 0.991 47 V HN 0.909 nan 8.190 nan 0.000 0.437 48 P HA 0.364 nan 4.420 nan 0.000 0.281 48 P C -0.969 176.360 177.300 0.049 0.000 1.252 48 P CA -0.023 63.046 63.100 -0.053 0.000 0.778 48 P CB 0.837 32.462 31.700 -0.126 0.000 0.895 49 F N 2.148 122.054 119.950 -0.073 0.000 2.654 49 F HA 0.875 5.402 4.527 0.000 0.000 0.334 49 F C -0.308 175.472 175.800 -0.035 0.000 1.078 49 F CA -1.400 56.581 58.000 -0.031 0.000 0.986 49 F CB 1.739 40.792 39.000 0.088 0.000 1.362 49 F HN 0.410 nan 8.300 nan 0.000 0.498 50 R N 0.709 121.260 120.500 0.086 0.000 2.752 50 R HA 0.777 5.117 4.340 -0.000 0.000 0.271 50 R C -2.277 173.963 176.300 -0.100 0.000 1.026 50 R CA -1.020 55.073 56.100 -0.012 0.000 0.901 50 R CB 1.865 32.090 30.300 -0.124 0.000 1.243 50 R HN 0.820 nan 8.270 nan 0.000 0.463 51 I N 2.009 122.581 120.570 0.005 0.000 2.447 51 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 51 I C -1.092 175.010 176.117 -0.024 0.000 1.023 51 I CA -1.198 60.053 61.300 -0.082 0.000 1.083 51 I CB 1.961 39.931 38.000 -0.051 0.000 1.245 51 I HN 0.348 nan 8.210 nan 0.000 0.434 52 L N 7.065 128.264 121.223 -0.039 0.000 2.307 52 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 52 L C -0.437 176.469 176.870 0.061 0.000 1.051 52 L CA -0.098 54.744 54.840 0.003 0.000 0.804 52 L CB 1.182 43.231 42.059 -0.015 0.000 1.197 52 L HN 0.389 nan 8.230 nan 0.000 0.431 53 L N 2.590 123.858 121.223 0.074 0.000 2.325 53 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 53 L C -0.212 176.707 176.870 0.081 0.000 1.004 53 L CA -0.197 54.710 54.840 0.112 0.000 0.823 53 L CB 1.722 43.874 42.059 0.155 0.000 1.236 53 L HN 0.612 nan 8.230 nan 0.000 0.415 54 S N 3.442 119.187 115.700 0.076 0.000 2.560 54 S HA 0.569 5.039 4.470 -0.000 0.000 0.283 54 S C -2.773 171.854 174.600 0.045 0.000 1.141 54 S CA -0.681 57.550 58.200 0.051 0.000 0.902 54 S CB 2.022 65.245 63.200 0.038 0.000 1.104 54 S HN 0.256 nan 8.310 nan 0.000 0.454 55 P HA 0.569 nan 4.420 nan 0.000 0.276 55 P C -0.963 176.347 177.300 0.018 0.000 1.261 55 P CA -0.538 62.574 63.100 0.020 0.000 0.800 55 P CB 0.464 32.169 31.700 0.009 0.000 1.066 56 c N -0.009 118.598 118.600 0.013 0.000 2.507 56 c HA 0.719 5.289 4.570 -0.000 0.000 0.319 56 c C 0.947 175.028 174.090 -0.014 0.000 1.208 56 c CA -0.293 56.040 56.329 0.007 0.000 1.619 56 c CB 1.177 43.709 42.510 0.037 0.000 2.230 56 c HN 0.725 nan 8.230 nan 0.000 0.492 57 G N 1.705 110.482 108.800 -0.038 0.000 2.527 57 G HA2 0.120 4.080 3.960 -0.000 0.000 0.248 57 G HA3 0.120 4.080 3.960 -0.000 0.000 0.248 57 G C 0.637 175.521 174.900 -0.027 0.000 1.231 57 G CA -0.219 44.856 45.100 -0.042 0.000 0.838 57 G HN 0.877 nan 8.290 nan 0.000 0.570 58 N N 0.814 119.496 118.700 -0.029 0.000 2.512 58 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 58 N C 1.526 177.016 175.510 -0.034 0.000 1.073 58 N CA 0.789 53.822 53.050 -0.030 0.000 0.911 58 N CB 0.401 38.865 38.487 -0.037 0.000 0.964 58 N HN 0.494 nan 8.380 nan 0.000 0.447 59 A N 0.810 123.609 122.820 -0.034 0.000 2.535 59 A HA 0.178 4.498 4.320 -0.000 0.000 0.273 59 A C 0.756 178.327 177.584 -0.022 0.000 1.267 59 A CA -0.398 51.618 52.037 -0.034 0.000 0.940 59 A CB -0.078 18.899 19.000 -0.038 0.000 1.101 59 A HN 0.064 nan 8.150 nan 0.000 0.521 60 V N -0.613 119.297 119.914 -0.006 0.000 2.686 60 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 60 V C 0.771 176.878 176.094 0.022 0.000 1.055 60 V CA 0.638 62.957 62.300 0.032 0.000 1.050 60 V CB 1.127 32.993 31.823 0.073 0.000 0.984 60 V HN 0.562 nan 8.190 nan 0.000 0.482 61 S N 2.701 118.412 115.700 0.018 0.000 2.931 61 S HA 0.771 5.241 4.470 -0.000 0.000 0.251 61 S C 0.620 175.217 174.600 -0.004 0.000 1.078 61 S CA 0.333 58.517 58.200 -0.026 0.000 0.835 61 S CB 0.367 63.508 63.200 -0.099 0.000 0.798 61 S HN 2.112 nan 8.310 nan 0.000 0.495 62 A N 0.309 123.140 122.820 0.019 0.000 2.601 62 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 62 A C -1.639 176.104 177.584 0.266 0.000 1.075 62 A CA -0.603 51.500 52.037 0.110 0.000 0.671 62 A CB 1.228 20.262 19.000 0.057 0.000 1.277 62 A HN 0.637 nan 8.150 nan 0.000 0.417 63 V N 0.363 120.466 119.914 0.315 0.000 2.962 63 V HA 0.519 4.639 4.120 -0.000 0.000 0.313 63 V C -0.446 175.729 176.094 0.136 0.000 1.099 63 V CA -0.833 61.561 62.300 0.157 0.000 0.971 63 V CB 2.215 33.915 31.823 -0.206 0.000 1.028 63 V HN 0.794 nan 8.190 nan 0.000 0.430 64 K N 2.161 122.481 120.400 -0.133 0.000 2.347 64 K HA 0.574 4.894 4.320 -0.000 0.000 0.262 64 K C -1.067 175.410 176.600 -0.205 0.000 1.052 64 K CA -0.373 55.716 56.287 -0.330 0.000 0.946 64 K CB 1.633 33.730 32.500 -0.672 0.000 1.220 64 K HN 0.503 nan 8.250 nan 0.000 0.450 65 V N 2.264 122.113 119.914 -0.108 0.000 2.461 65 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 65 V C 0.715 176.683 176.094 -0.210 0.000 1.047 65 V CA -0.634 61.593 62.300 -0.121 0.000 0.955 65 V CB 1.266 33.129 31.823 0.067 0.000 0.988 65 V HN 0.866 nan 8.190 nan 0.000 0.471 66 G N 3.175 111.766 108.800 -0.348 0.000 2.574 66 G HA2 0.768 4.728 3.960 -0.000 0.000 0.299 66 G HA3 0.768 4.728 3.960 -0.000 0.000 0.299 66 G C -1.633 172.970 174.900 -0.496 0.000 1.298 66 G CA -0.537 44.391 45.100 -0.286 0.000 0.952 66 G HN 0.393 nan 8.290 nan 0.000 0.477 67 F N 0.656 120.621 119.950 0.026 0.000 2.529 67 F HA 0.627 5.154 4.527 -0.000 0.000 0.320 67 F C 0.650 176.452 175.800 0.003 0.000 1.118 67 F CA -0.701 57.313 58.000 0.024 0.000 0.915 67 F CB 2.897 41.904 39.000 0.012 0.000 1.161 67 F HN 0.569 nan 8.300 nan 0.000 0.445 68 T N -0.292 114.347 114.554 0.141 0.000 2.924 68 T HA 0.990 5.340 4.350 -0.000 0.000 0.291 68 T C -0.272 174.457 174.700 0.049 0.000 1.045 68 T CA -0.713 61.427 62.100 0.067 0.000 1.015 68 T CB 2.017 70.893 68.868 0.013 0.000 1.103 68 T HN 1.184 nan 8.240 nan 0.000 0.496 69 G N -0.036 108.779 108.800 0.025 0.000 2.320 69 G HA2 0.406 4.366 3.960 -0.000 0.000 0.297 69 G HA3 0.406 4.366 3.960 -0.000 0.000 0.297 69 G C -1.353 173.548 174.900 0.002 0.000 1.344 69 G CA -0.564 44.540 45.100 0.007 0.000 0.851 69 G HN 0.993 nan 8.290 nan 0.000 0.567 70 V N 1.497 121.407 119.914 -0.006 0.000 2.425 70 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 70 V C 1.313 177.406 176.094 -0.002 0.000 1.017 70 V CA 0.479 62.776 62.300 -0.006 0.000 1.062 70 V CB 0.101 31.918 31.823 -0.010 0.000 0.997 70 V HN 1.373 nan 8.190 nan 0.000 0.476 71 A N 4.126 126.947 122.820 0.001 0.000 2.366 71 A HA 0.339 4.659 4.320 -0.000 0.000 0.249 71 A C 0.230 177.818 177.584 0.007 0.000 1.084 71 A CA -0.363 51.677 52.037 0.005 0.000 0.794 71 A CB 0.230 19.233 19.000 0.006 0.000 1.034 71 A HN 0.859 nan 8.150 nan 0.000 0.491 72 D N -0.025 120.384 120.400 0.015 0.000 2.350 72 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 72 D C 1.433 177.757 176.300 0.039 0.000 1.119 72 D CA 0.785 54.807 54.000 0.037 0.000 0.886 72 D CB 0.878 41.703 40.800 0.043 0.000 1.195 72 D HN 0.427 nan 8.370 nan 0.000 0.437 73 S N 2.454 118.182 115.700 0.047 0.000 2.507 73 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 73 S C 0.936 175.417 174.600 -0.198 0.000 0.988 73 S CA 0.791 58.952 58.200 -0.066 0.000 0.944 73 S CB -0.353 62.783 63.200 -0.107 0.000 0.762 73 S HN 0.610 nan 8.310 nan 0.000 0.526 74 H N 0.577 119.635 119.070 -0.020 0.000 2.740 74 H HA 0.461 5.017 4.556 -0.000 0.000 0.265 74 H C 0.135 175.452 175.328 -0.019 0.000 0.978 74 H CA -0.033 56.003 56.048 -0.020 0.000 1.198 74 H CB 0.375 30.121 29.762 -0.026 0.000 1.467 74 H HN 0.367 nan 8.280 nan 0.000 0.511 75 N N -0.047 118.701 118.700 0.080 0.000 2.648 75 N HA 0.203 4.943 4.740 -0.000 0.000 0.272 75 N C 0.023 175.547 175.510 0.024 0.000 1.118 75 N CA 0.190 53.264 53.050 0.041 0.000 0.973 75 N CB 1.203 39.712 38.487 0.037 0.000 1.565 75 N HN 0.083 nan 8.380 nan 0.000 0.542 76 A N 3.218 126.046 122.820 0.014 0.000 2.066 76 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 76 A C 1.404 178.997 177.584 0.016 0.000 1.157 76 A CA 0.821 52.864 52.037 0.010 0.000 0.670 76 A CB -0.291 18.712 19.000 0.005 0.000 0.804 76 A HN 0.811 nan 8.150 nan 0.000 0.453 77 N N -0.458 118.253 118.700 0.018 0.000 2.494 77 N HA 0.065 4.805 4.740 -0.000 0.000 0.182 77 N C -0.080 175.442 175.510 0.020 0.000 1.076 77 N CA 0.332 53.397 53.050 0.023 0.000 0.908 77 N CB 0.063 38.564 38.487 0.024 0.000 0.967 77 N HN 0.414 nan 8.380 nan 0.000 0.449 78 L N 1.142 122.373 121.223 0.013 0.000 2.344 78 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 78 L C -0.306 176.563 176.870 -0.001 0.000 1.035 78 L CA -0.990 53.852 54.840 0.002 0.000 0.807 78 L CB 1.530 43.587 42.059 -0.003 0.000 1.237 78 L HN -0.075 nan 8.230 nan 0.000 0.442 79 L N 2.310 123.525 121.223 -0.014 0.000 2.290 79 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 79 L C 0.297 177.156 176.870 -0.018 0.000 1.078 79 L CA 0.059 54.889 54.840 -0.018 0.000 0.815 79 L CB 0.956 42.992 42.059 -0.037 0.000 1.162 79 L HN 0.680 nan 8.230 nan 0.000 0.435 80 A N 6.129 128.942 122.820 -0.011 0.000 2.425 80 A HA 0.425 4.745 4.320 -0.000 0.000 0.249 80 A C -0.092 177.482 177.584 -0.016 0.000 1.084 80 A CA -0.432 51.600 52.037 -0.008 0.000 0.781 80 A CB -0.126 18.875 19.000 0.002 0.000 1.019 80 A HN 0.801 nan 8.150 nan 0.000 0.490 81 L N 1.509 122.722 121.223 -0.017 0.000 2.436 81 L HA 0.203 4.543 4.340 -0.000 0.000 0.265 81 L C 0.690 177.554 176.870 -0.010 0.000 1.168 81 L CA -0.345 54.486 54.840 -0.015 0.000 0.815 81 L CB 0.432 42.481 42.059 -0.017 0.000 1.109 81 L HN 0.743 nan 8.230 nan 0.000 0.462 82 E N 1.722 121.916 120.200 -0.010 0.000 2.415 82 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 82 E C -0.174 176.423 176.600 -0.005 0.000 0.995 82 E CA 0.000 56.394 56.400 -0.011 0.000 0.915 82 E CB 0.358 30.048 29.700 -0.017 0.000 0.951 82 E HN 0.296 nan 8.360 nan 0.000 0.449 83 N N 3.452 122.149 118.700 -0.005 0.000 2.767 83 N HA 0.030 4.770 4.740 -0.000 0.000 0.238 83 N C -1.067 174.440 175.510 -0.004 0.000 1.083 83 N CA -0.042 53.007 53.050 -0.001 0.000 0.964 83 N CB 0.277 38.765 38.487 0.003 0.000 1.252 83 N HN 0.497 nan 8.380 nan 0.000 0.512 84 T N -2.205 112.347 114.554 -0.004 0.000 2.905 84 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 84 T C 1.242 175.945 174.700 0.004 0.000 1.031 84 T CA -0.660 61.436 62.100 -0.007 0.000 1.002 84 T CB 0.951 69.805 68.868 -0.024 0.000 1.200 84 T HN -0.068 nan 8.240 nan 0.000 0.560 85 V N 0.968 120.884 119.914 0.003 0.000 2.407 85 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 85 V C 2.275 178.388 176.094 0.031 0.000 1.055 85 V CA 2.625 64.932 62.300 0.013 0.000 1.049 85 V CB -1.051 30.778 31.823 0.009 0.000 0.662 85 V HN 0.976 nan 8.190 nan 0.000 0.455 86 S N 0.508 116.234 115.700 0.043 0.000 2.496 86 S HA 0.354 4.824 4.470 -0.000 0.000 0.224 86 S C 0.917 175.611 174.600 0.157 0.000 0.996 86 S CA 0.463 58.731 58.200 0.114 0.000 0.927 86 S CB -0.234 63.041 63.200 0.126 0.000 0.774 86 S HN 0.775 nan 8.310 nan 0.000 0.524 87 A N 1.546 124.421 122.820 0.091 0.000 2.322 87 A HA 0.738 5.058 4.320 -0.000 0.000 0.269 87 A C 0.387 178.000 177.584 0.049 0.000 1.094 87 A CA -0.411 51.678 52.037 0.088 0.000 0.807 87 A CB 0.104 19.131 19.000 0.046 0.000 1.047 87 A HN 0.426 nan 8.150 nan 0.000 0.487 88 A N 0.689 123.531 122.820 0.036 0.000 2.409 88 A HA 0.583 4.903 4.320 -0.000 0.000 0.262 88 A C 0.643 178.213 177.584 -0.024 0.000 1.113 88 A CA 0.346 52.385 52.037 0.004 0.000 0.790 88 A CB -0.234 18.767 19.000 0.002 0.000 1.046 88 A HN 1.956 nan 8.150 nan 0.000 0.496 89 A N 1.414 124.211 122.820 -0.040 0.000 2.261 89 A HA 0.734 5.054 4.320 -0.000 0.000 0.323 89 A C 1.266 178.778 177.584 -0.121 0.000 1.107 89 A CA -0.004 51.992 52.037 -0.068 0.000 0.883 89 A CB 0.094 19.062 19.000 -0.054 0.000 1.251 89 A HN 2.680 nan 8.150 nan 0.000 0.502 90 G N -1.682 107.017 108.800 -0.167 0.000 2.160 90 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.251 90 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.251 90 G C -0.224 174.515 174.900 -0.269 0.000 1.008 90 G CA 0.832 45.796 45.100 -0.227 0.000 0.724 90 G HN 0.840 nan 8.290 nan 0.000 0.514 91 L N -1.247 119.837 121.223 -0.231 0.000 2.376 91 L HA 0.859 5.199 4.340 -0.000 0.000 0.258 91 L C 0.419 177.200 176.870 -0.148 0.000 1.013 91 L CA -0.585 54.102 54.840 -0.255 0.000 0.822 91 L CB 2.496 44.386 42.059 -0.282 0.000 1.388 91 L HN 0.327 nan 8.230 nan 0.000 0.413 92 G N 1.033 109.756 108.800 -0.127 0.000 2.706 92 G HA2 0.645 4.605 3.960 -0.000 0.000 0.297 92 G HA3 0.645 4.605 3.960 -0.000 0.000 0.297 92 G C -1.388 173.481 174.900 -0.052 0.000 1.403 92 G CA -0.551 44.508 45.100 -0.067 0.000 0.954 92 G HN 0.384 nan 8.290 nan 0.000 0.500 93 I N 1.161 121.710 120.570 -0.035 0.000 2.371 93 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 93 I C 0.512 176.617 176.117 -0.019 0.000 1.028 93 I CA -0.273 61.013 61.300 -0.024 0.000 1.345 93 I CB 1.569 39.547 38.000 -0.035 0.000 1.407 93 I HN 0.357 nan 8.210 nan 0.000 0.501 94 Q N 6.586 126.386 119.800 0.000 0.000 2.235 94 Q HA 0.645 4.985 4.340 -0.000 0.000 0.256 94 Q C -1.540 174.467 176.000 0.012 0.000 0.951 94 Q CA -0.774 55.034 55.803 0.008 0.000 0.890 94 Q CB 1.847 30.599 28.738 0.024 0.000 1.279 94 Q HN 0.585 nan 8.270 nan 0.000 0.444 95 L N 4.373 125.589 121.223 -0.011 0.000 2.346 95 L HA 0.596 4.936 4.340 -0.000 0.000 0.276 95 L C -0.860 176.041 176.870 0.050 0.000 1.006 95 L CA -0.671 54.147 54.840 -0.036 0.000 0.817 95 L CB 1.551 43.424 42.059 -0.309 0.000 1.272 95 L HN 0.519 nan 8.230 nan 0.000 0.421 96 L N 1.693 122.996 121.223 0.133 0.000 2.371 96 L HA 0.530 4.870 4.340 -0.000 0.000 0.262 96 L C -0.501 176.531 176.870 0.269 0.000 1.006 96 L CA -0.992 53.958 54.840 0.184 0.000 0.818 96 L CB 2.161 44.319 42.059 0.165 0.000 1.354 96 L HN 0.634 nan 8.230 nan 0.000 0.415 97 N N -0.772 118.060 118.700 0.220 0.000 2.366 97 N HA 0.040 4.780 4.740 -0.000 0.000 0.277 97 N C 0.538 176.072 175.510 0.040 0.000 1.275 97 N CA -0.524 52.596 53.050 0.117 0.000 0.964 97 N CB 0.449 38.984 38.487 0.080 0.000 1.167 97 N HN 0.711 nan 8.380 nan 0.000 0.568 98 E N -1.590 118.528 120.200 -0.138 0.000 2.160 98 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 98 E C 0.559 177.212 176.600 0.088 0.000 0.991 98 E CA 1.123 57.479 56.400 -0.073 0.000 0.810 98 E CB 0.056 29.647 29.700 -0.181 0.000 0.742 98 E HN 0.518 nan 8.360 nan 0.000 0.466 99 Q N 0.028 119.854 119.800 0.042 0.000 2.247 99 Q HA 0.094 4.434 4.340 -0.000 0.000 0.205 99 Q C -0.562 175.452 176.000 0.023 0.000 0.896 99 Q CA 0.153 55.975 55.803 0.031 0.000 0.950 99 Q CB 0.448 29.194 28.738 0.012 0.000 1.054 99 Q HN 0.206 nan 8.270 nan 0.000 0.482 100 Q N -1.014 118.821 119.800 0.059 0.000 2.475 100 Q HA -0.253 4.087 4.340 -0.000 0.000 0.280 100 Q C -0.977 175.033 176.000 0.017 0.000 1.234 100 Q CA 0.602 56.407 55.803 0.002 0.000 0.873 100 Q CB -2.485 26.164 28.738 -0.148 0.000 1.256 100 Q HN 0.498 nan 8.270 nan 0.000 0.475 101 N N 0.599 119.328 118.700 0.049 0.000 2.370 101 N HA 0.301 5.041 4.740 -0.000 0.000 0.303 101 N C -0.567 174.987 175.510 0.072 0.000 1.103 101 N CA -0.699 52.379 53.050 0.046 0.000 0.848 101 N CB 1.282 39.791 38.487 0.038 0.000 1.235 101 N HN 0.145 nan 8.380 nan 0.000 0.496 102 Q N 1.512 121.348 119.800 0.060 0.000 2.349 102 Q HA 0.089 4.429 4.340 -0.000 0.000 0.287 102 Q C -0.895 175.162 176.000 0.094 0.000 1.044 102 Q CA 0.520 56.365 55.803 0.070 0.000 0.918 102 Q CB 0.478 29.246 28.738 0.050 0.000 1.242 102 Q HN 0.534 nan 8.270 nan 0.000 0.405 103 I N 6.977 127.619 120.570 0.120 0.000 2.502 103 I HA 0.276 4.446 4.170 -0.000 0.000 0.276 103 I C -2.158 174.043 176.117 0.141 0.000 1.057 103 I CA -2.336 59.064 61.300 0.167 0.000 1.163 103 I CB 1.319 39.502 38.000 0.305 0.000 1.288 103 I HN 0.485 nan 8.210 nan 0.000 0.479 104 P HA -0.022 nan 4.420 nan 0.000 0.264 104 P C -0.286 177.070 177.300 0.093 0.000 1.183 104 P CA -0.267 62.878 63.100 0.075 0.000 0.763 104 P CB 0.528 32.259 31.700 0.051 0.000 0.807 105 L N 4.597 125.864 121.223 0.074 0.000 2.453 105 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 105 L C 0.786 177.692 176.870 0.060 0.000 1.182 105 L CA 0.672 55.560 54.840 0.081 0.000 0.858 105 L CB -0.663 41.426 42.059 0.050 0.000 1.120 105 L HN 0.448 nan 8.230 nan 0.000 0.474 106 N N 1.887 120.624 118.700 0.063 0.000 2.741 106 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 106 N C -0.174 175.349 175.510 0.021 0.000 1.115 106 N CA 0.991 54.060 53.050 0.032 0.000 0.724 106 N CB -1.475 37.024 38.487 0.019 0.000 1.090 106 N HN 0.754 nan 8.380 nan 0.000 0.558 107 A N 0.905 123.743 122.820 0.030 0.000 2.401 107 A HA 0.493 4.813 4.320 -0.000 0.000 0.259 107 A C -1.258 176.320 177.584 -0.011 0.000 1.103 107 A CA -0.720 51.325 52.037 0.013 0.000 0.789 107 A CB 0.386 19.401 19.000 0.025 0.000 1.035 107 A HN 0.088 nan 8.150 nan 0.000 0.491 108 P HA 0.206 nan 4.420 nan 0.000 0.274 108 P C 0.747 178.012 177.300 -0.059 0.000 1.256 108 P CA -0.343 62.737 63.100 -0.033 0.000 0.795 108 P CB 0.770 32.457 31.700 -0.022 0.000 1.038 109 S N 0.610 116.265 115.700 -0.075 0.000 2.374 109 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 109 S C 2.022 176.540 174.600 -0.137 0.000 1.037 109 S CA 2.122 60.245 58.200 -0.128 0.000 1.024 109 S CB -1.181 61.955 63.200 -0.106 0.000 0.861 109 S HN 0.759 nan 8.310 nan 0.000 0.456 110 S N 2.680 118.335 115.700 -0.075 0.000 2.370 110 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 110 S C 2.066 176.632 174.600 -0.057 0.000 1.033 110 S CA 0.978 59.146 58.200 -0.053 0.000 1.011 110 S CB -0.761 62.427 63.200 -0.020 0.000 0.852 110 S HN 0.574 nan 8.310 nan 0.000 0.457 111 A N 2.044 124.834 122.820 -0.050 0.000 1.898 111 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 111 A C 1.263 178.816 177.584 -0.052 0.000 1.181 111 A CA 0.634 52.650 52.037 -0.035 0.000 0.620 111 A CB -0.745 18.244 19.000 -0.017 0.000 0.819 111 A HN 0.549 nan 8.150 nan 0.000 0.442 112 L N 0.459 121.626 121.223 -0.094 0.000 2.453 112 L HA 0.344 4.684 4.340 -0.000 0.000 0.261 112 L C 0.778 177.525 176.870 -0.204 0.000 1.179 112 L CA -0.143 54.623 54.840 -0.124 0.000 0.813 112 L CB 1.005 42.968 42.059 -0.161 0.000 1.110 112 L HN 0.414 nan 8.230 nan 0.000 0.466 113 S N -0.812 114.777 115.700 -0.184 0.000 2.677 113 S HA 0.559 5.029 4.470 -0.000 0.000 0.304 113 S C -1.125 173.336 174.600 -0.232 0.000 1.108 113 S CA -0.961 57.120 58.200 -0.198 0.000 0.944 113 S CB 0.970 64.151 63.200 -0.033 0.000 1.127 113 S HN 0.410 nan 8.310 nan 0.000 0.511 114 W N 0.833 122.138 121.300 0.009 0.000 2.184 114 W HA 0.490 5.150 4.660 0.000 0.000 0.338 114 W C 0.098 176.613 176.519 -0.007 0.000 1.257 114 W CA -0.235 57.109 57.345 -0.001 0.000 1.243 114 W CB 0.951 30.412 29.460 0.002 0.000 1.122 114 W HN 0.561 nan 8.180 nan 0.000 0.585 115 T N 1.549 116.265 114.554 0.269 0.000 2.840 115 T HA 0.165 4.515 4.350 -0.000 0.000 0.287 115 T C -0.083 174.690 174.700 0.121 0.000 0.991 115 T CA -0.686 61.492 62.100 0.129 0.000 0.964 115 T CB 1.269 70.168 68.868 0.052 0.000 0.954 115 T HN 0.379 nan 8.240 nan 0.000 0.438 116 T N 3.647 118.247 114.554 0.076 0.000 2.906 116 T HA 0.449 4.799 4.350 -0.000 0.000 0.320 116 T C -0.446 174.278 174.700 0.040 0.000 1.088 116 T CA 0.074 62.202 62.100 0.047 0.000 1.120 116 T CB -0.109 68.772 68.868 0.022 0.000 1.000 116 T HN 0.401 nan 8.240 nan 0.000 0.550 117 L N 2.551 123.796 121.223 0.037 0.000 2.472 117 L HA 0.358 4.698 4.340 -0.000 0.000 0.260 117 L C -0.018 176.868 176.870 0.027 0.000 0.963 117 L CA -1.088 53.777 54.840 0.043 0.000 0.829 117 L CB 2.618 44.727 42.059 0.084 0.000 1.348 117 L HN 0.571 nan 8.230 nan 0.000 0.408 118 T N 2.816 117.383 114.554 0.022 0.000 2.761 118 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 118 T C -2.485 172.224 174.700 0.015 0.000 0.934 118 T CA -1.010 61.097 62.100 0.011 0.000 1.091 118 T CB 0.781 69.653 68.868 0.006 0.000 0.896 118 T HN 0.207 nan 8.240 nan 0.000 0.515 119 P HA 0.322 nan 4.420 nan 0.000 0.275 119 P C 1.012 178.310 177.300 -0.002 0.000 1.227 119 P CA 0.155 63.256 63.100 0.002 0.000 0.781 119 P CB 0.586 32.280 31.700 -0.010 0.000 0.906 120 G N 0.765 109.564 108.800 -0.002 0.000 2.168 120 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.263 120 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.263 120 G C 0.071 174.971 174.900 0.000 0.000 0.977 120 G CA 0.172 45.269 45.100 -0.005 0.000 0.659 120 G HN 0.540 nan 8.290 nan 0.000 0.533 121 K N -0.086 120.318 120.400 0.007 0.000 2.395 121 K HA 0.559 4.879 4.320 -0.000 0.000 0.247 121 K C -2.844 173.766 176.600 0.017 0.000 0.973 121 K CA -2.162 54.130 56.287 0.008 0.000 0.828 121 K CB 1.985 34.488 32.500 0.005 0.000 1.272 121 K HN -0.075 nan 8.250 nan 0.000 0.439 122 P HA 0.145 nan 4.420 nan 0.000 0.269 122 P C -0.723 176.591 177.300 0.023 0.000 1.209 122 P CA -0.059 63.055 63.100 0.023 0.000 0.776 122 P CB 0.517 32.226 31.700 0.015 0.000 0.876 123 N N 0.492 119.213 118.700 0.034 0.000 2.238 123 N HA 0.338 5.078 4.740 -0.000 0.000 0.302 123 N C -1.096 174.425 175.510 0.017 0.000 1.072 123 N CA -0.396 52.672 53.050 0.029 0.000 0.792 123 N CB 1.913 40.433 38.487 0.054 0.000 1.425 123 N HN 0.238 nan 8.380 nan 0.000 0.478 124 T N 1.980 116.527 114.554 -0.012 0.000 2.791 124 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 124 T C 0.209 174.865 174.700 -0.073 0.000 0.999 124 T CA -0.501 61.576 62.100 -0.039 0.000 0.952 124 T CB 0.742 69.575 68.868 -0.058 0.000 0.938 124 T HN 0.191 nan 8.240 nan 0.000 0.444 125 L N 4.379 125.568 121.223 -0.058 0.000 2.259 125 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 125 L C 0.201 176.881 176.870 -0.317 0.000 1.051 125 L CA -0.764 53.989 54.840 -0.145 0.000 0.824 125 L CB 0.106 42.224 42.059 0.099 0.000 1.206 125 L HN 0.582 nan 8.230 nan 0.000 0.429 126 N N 3.001 121.366 118.700 -0.558 0.000 2.518 126 N HA 0.694 5.434 4.740 -0.000 0.000 0.283 126 N C -1.027 173.837 175.510 -1.076 0.000 1.119 126 N CA -0.193 52.493 53.050 -0.607 0.000 0.983 126 N CB 1.186 39.408 38.487 -0.442 0.000 1.139 126 N HN 0.248 nan 8.380 nan 0.000 0.465 127 F N 0.192 119.704 119.950 -0.730 0.000 2.726 127 F HA 0.528 5.055 4.527 0.000 0.000 0.324 127 F C -0.954 174.209 175.800 -1.063 0.000 1.140 127 F CA -0.747 56.747 58.000 -0.844 0.000 0.964 127 F CB 1.156 39.428 39.000 -1.215 0.000 1.399 127 F HN 0.264 nan 8.300 nan 0.000 0.491 128 Y N 0.053 120.227 120.300 -0.210 0.000 2.553 128 Y HA 0.762 5.312 4.550 -0.000 0.000 0.347 128 Y C -0.409 175.567 175.900 0.127 0.000 1.019 128 Y CA -1.286 56.784 58.100 -0.049 0.000 1.032 128 Y CB 2.146 40.599 38.460 -0.012 0.000 1.284 128 Y HN 0.716 nan 8.280 nan 0.000 0.466 129 A N 2.564 125.621 122.820 0.395 0.000 2.498 129 A HA 1.016 5.336 4.320 -0.000 0.000 0.298 129 A C -1.082 176.618 177.584 0.193 0.000 1.075 129 A CA -0.854 51.355 52.037 0.287 0.000 0.714 129 A CB 2.273 21.447 19.000 0.291 0.000 1.299 129 A HN 0.858 nan 8.150 nan 0.000 0.407 130 R N 0.516 121.090 120.500 0.122 0.000 2.741 130 R HA 0.596 4.936 4.340 -0.000 0.000 0.276 130 R C -2.081 174.265 176.300 0.077 0.000 1.028 130 R CA -0.901 55.260 56.100 0.101 0.000 0.865 130 R CB 0.414 30.770 30.300 0.092 0.000 1.268 130 R HN 0.499 nan 8.270 nan 0.000 0.475 131 L N 1.390 122.671 121.223 0.098 0.000 2.379 131 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 131 L C 0.068 176.974 176.870 0.061 0.000 1.084 131 L CA -0.782 54.099 54.840 0.068 0.000 0.802 131 L CB 1.508 43.637 42.059 0.116 0.000 1.175 131 L HN 0.618 nan 8.230 nan 0.000 0.448 132 M N 1.796 121.372 119.600 -0.041 0.000 2.386 132 M HA 0.613 5.093 4.480 -0.000 0.000 0.293 132 M C -1.236 174.952 176.300 -0.186 0.000 1.120 132 M CA -0.555 54.713 55.300 -0.052 0.000 0.909 132 M CB 2.086 34.677 32.600 -0.016 0.000 1.661 132 M HN 0.637 nan 8.290 nan 0.000 0.452 133 A N 2.493 125.194 122.820 -0.197 0.000 2.347 133 A HA 0.434 4.754 4.320 -0.000 0.000 0.287 133 A C 0.902 178.394 177.584 -0.153 0.000 1.199 133 A CA 0.144 52.014 52.037 -0.279 0.000 0.851 133 A CB -0.136 18.753 19.000 -0.186 0.000 1.118 133 A HN 0.975 nan 8.150 nan 0.000 0.525 134 T N 0.463 114.909 114.554 -0.179 0.000 3.031 134 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 134 T C 0.643 175.249 174.700 -0.157 0.000 1.060 134 T CA 0.766 62.785 62.100 -0.135 0.000 1.135 134 T CB -0.090 68.687 68.868 -0.151 0.000 0.896 134 T HN 0.695 nan 8.240 nan 0.000 0.472 135 Q N 0.496 120.181 119.800 -0.192 0.000 2.484 135 Q HA 0.684 5.024 4.340 -0.000 0.000 0.285 135 Q C -1.586 174.354 176.000 -0.100 0.000 1.097 135 Q CA -1.296 54.418 55.803 -0.149 0.000 0.802 135 Q CB 3.156 31.776 28.738 -0.197 0.000 1.444 135 Q HN 0.318 nan 8.270 nan 0.000 0.429 136 V N -1.549 118.334 119.914 -0.052 0.000 2.760 136 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 136 V C -2.492 173.597 176.094 -0.008 0.000 1.077 136 V CA -1.736 60.556 62.300 -0.014 0.000 0.910 136 V CB 1.075 32.908 31.823 0.017 0.000 1.008 136 V HN 0.740 nan 8.190 nan 0.000 0.424 137 P HA 0.465 nan 4.420 nan 0.000 0.278 137 P C -0.396 176.908 177.300 0.006 0.000 1.238 137 P CA -0.303 62.810 63.100 0.022 0.000 0.794 137 P CB 1.577 33.292 31.700 0.025 0.000 0.955 138 V N 2.651 122.586 119.914 0.036 0.000 2.521 138 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 138 V C 1.197 177.305 176.094 0.023 0.000 1.034 138 V CA -0.063 62.232 62.300 -0.008 0.000 1.045 138 V CB 0.394 32.220 31.823 0.006 0.000 0.974 138 V HN 0.878 nan 8.190 nan 0.000 0.480 139 T N 3.104 117.651 114.554 -0.012 0.000 2.856 139 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 139 T C 0.034 174.742 174.700 0.014 0.000 0.980 139 T CA -0.298 61.804 62.100 0.004 0.000 1.091 139 T CB 1.427 70.290 68.868 -0.008 0.000 0.936 139 T HN 0.959 nan 8.240 nan 0.000 0.503 140 A N 2.195 125.030 122.820 0.025 0.000 2.286 140 A HA 0.930 5.250 4.320 -0.000 0.000 0.286 140 A C 0.843 178.434 177.584 0.012 0.000 1.097 140 A CA 0.062 52.115 52.037 0.027 0.000 0.821 140 A CB 0.276 19.290 19.000 0.023 0.000 1.076 140 A HN 1.824 nan 8.150 nan 0.000 0.490 141 G N -0.521 108.277 108.800 -0.003 0.000 2.344 141 G HA2 0.386 4.346 3.960 -0.000 0.000 0.282 141 G HA3 0.386 4.346 3.960 -0.000 0.000 0.282 141 G C -1.262 173.608 174.900 -0.049 0.000 1.281 141 G CA -0.864 44.229 45.100 -0.011 0.000 0.877 141 G HN 0.961 nan 8.290 nan 0.000 0.494 142 H N -0.499 118.575 119.070 0.006 0.000 2.732 142 H HA 0.550 5.106 4.556 -0.000 0.000 0.351 142 H C 0.315 175.643 175.328 0.000 0.000 1.090 142 H CA 0.596 56.646 56.048 0.004 0.000 1.431 142 H CB 0.968 30.730 29.762 -0.000 0.000 1.447 142 H HN 0.357 nan 8.280 nan 0.000 0.582 143 I N 3.213 123.850 120.570 0.112 0.000 2.330 143 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 143 I C -0.472 175.680 176.117 0.058 0.000 1.001 143 I CA -0.191 61.146 61.300 0.062 0.000 1.193 143 I CB 0.751 38.774 38.000 0.037 0.000 1.345 143 I HN 0.673 nan 8.210 nan 0.000 0.461 144 N N 5.170 123.889 118.700 0.032 0.000 2.454 144 N HA 0.768 5.508 4.740 -0.000 0.000 0.291 144 N C -1.377 174.124 175.510 -0.015 0.000 1.079 144 N CA -0.460 52.594 53.050 0.007 0.000 0.893 144 N CB 2.380 40.868 38.487 0.001 0.000 1.512 144 N HN 0.691 nan 8.380 nan 0.000 0.497 145 A N 0.980 123.781 122.820 -0.032 0.000 2.577 145 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 145 A C -0.756 176.789 177.584 -0.065 0.000 1.060 145 A CA -0.753 51.258 52.037 -0.044 0.000 0.697 145 A CB 0.929 19.903 19.000 -0.044 0.000 1.281 145 A HN 0.451 nan 8.150 nan 0.000 0.402 146 T N -0.903 113.613 114.554 -0.063 0.000 2.932 146 T HA 0.933 5.283 4.350 -0.000 0.000 0.289 146 T C -0.304 174.357 174.700 -0.065 0.000 1.039 146 T CA -0.243 61.810 62.100 -0.079 0.000 1.024 146 T CB 1.889 70.715 68.868 -0.070 0.000 1.090 146 T HN 2.303 nan 8.240 nan 0.000 0.496 147 A N 1.588 124.367 122.820 -0.068 0.000 2.480 147 A HA 0.637 4.957 4.320 -0.000 0.000 0.289 147 A C -0.095 177.502 177.584 0.022 0.000 1.044 147 A CA -0.903 51.125 52.037 -0.014 0.000 0.761 147 A CB 1.057 20.056 19.000 -0.002 0.000 1.289 147 A HN 0.851 nan 8.150 nan 0.000 0.401 148 T N 2.879 117.441 114.554 0.013 0.000 2.884 148 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 148 T C -0.033 174.696 174.700 0.050 0.000 0.998 148 T CA 0.424 62.507 62.100 -0.029 0.000 1.124 148 T CB -0.170 68.641 68.868 -0.095 0.000 0.931 148 T HN 0.730 nan 8.240 nan 0.000 0.531 149 F N 0.518 120.425 119.950 -0.071 0.000 2.470 149 F HA 0.816 5.343 4.527 -0.000 0.000 0.329 149 F C 0.157 175.849 175.800 -0.180 0.000 1.072 149 F CA -1.096 56.781 58.000 -0.206 0.000 0.989 149 F CB 1.137 39.976 39.000 -0.267 0.000 1.193 149 F HN 0.535 nan 8.300 nan 0.000 0.481 150 T N 1.393 115.867 114.554 -0.134 0.000 2.916 150 T HA 0.736 5.086 4.350 -0.000 0.000 0.298 150 T C -1.329 173.326 174.700 -0.074 0.000 1.031 150 T CA -0.774 61.240 62.100 -0.143 0.000 0.993 150 T CB 1.534 70.325 68.868 -0.129 0.000 1.045 150 T HN 0.672 nan 8.240 nan 0.000 0.454 151 L N 1.947 123.145 121.223 -0.041 0.000 2.341 151 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 151 L C 0.051 176.858 176.870 -0.105 0.000 1.005 151 L CA -0.549 54.227 54.840 -0.107 0.000 0.818 151 L CB 1.846 43.845 42.059 -0.100 0.000 1.259 151 L HN 0.854 nan 8.230 nan 0.000 0.418 152 E N 2.196 122.293 120.200 -0.171 0.000 2.185 152 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 152 E C -1.524 175.102 176.600 0.043 0.000 0.879 152 E CA -0.607 55.786 56.400 -0.012 0.000 0.756 152 E CB 1.045 30.723 29.700 -0.036 0.000 1.152 152 E HN 0.438 nan 8.360 nan 0.000 0.416 153 Y N 1.696 122.140 120.300 0.239 0.000 2.354 153 Y HA 0.199 4.749 4.550 0.000 0.000 0.322 153 Y C 0.883 176.950 175.900 0.279 0.000 1.253 153 Y CA -0.389 57.872 58.100 0.269 0.000 1.272 153 Y CB 1.222 39.764 38.460 0.137 0.000 1.255 153 Y HN 0.543 nan 8.280 nan 0.000 0.500 154 Q N 0.000 119.930 119.800 0.217 0.000 2.315 154 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 154 Q CA 0.000 55.668 55.803 -0.225 0.000 1.022 154 Q CB 0.000 28.236 28.738 -0.837 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481