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 3fkf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTVGKSAPYF SLPNEKGEKL SRSAERFRNR YLLLNFWASW CDPQPEANAE DATA SEQUENCE LKRLNKEYKK NKNFAXLGIS LDIDREAWET AIKKDTLSWD QVCDFTGLSS DATA SEQUENCE ETAKQYAILT LPTNILLSPT GKILARDIQG EALTGKLKEL L 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.067 176.094 -0.044 0.000 1.182 2 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 2 V CB 0.000 31.722 31.823 -0.168 0.000 1.184 3 T N -0.640 113.899 114.554 -0.026 0.000 2.795 3 T HA 0.503 4.854 4.350 0.001 0.000 0.314 3 T C 0.504 175.206 174.700 0.002 0.000 1.069 3 T CA 0.302 62.396 62.100 -0.009 0.000 1.071 3 T CB 1.273 70.137 68.868 -0.007 0.000 0.988 3 T HN 0.967 nan 8.240 nan 0.000 0.543 4 V N 2.538 122.460 119.914 0.013 0.000 2.681 4 V HA 0.348 4.469 4.120 0.001 0.000 0.306 4 V C 1.896 178.001 176.094 0.018 0.000 1.077 4 V CA 1.435 63.748 62.300 0.023 0.000 1.224 4 V CB -0.410 31.428 31.823 0.025 0.000 0.879 4 V HN 1.487 nan 8.190 nan 0.000 0.494 5 G N 3.531 112.345 108.800 0.023 0.000 2.199 5 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 5 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 5 G C 0.271 175.177 174.900 0.009 0.000 0.982 5 G CA 0.031 45.142 45.100 0.018 0.000 0.632 5 G HN 0.558 nan 8.290 nan 0.000 0.529 6 K N 0.957 121.358 120.400 0.002 0.000 2.090 6 K HA 0.579 4.899 4.320 0.001 0.000 0.250 6 K C 0.622 177.217 176.600 -0.008 0.000 1.004 6 K CA -0.348 55.934 56.287 -0.009 0.000 0.919 6 K CB 0.786 33.272 32.500 -0.024 0.000 1.045 6 K HN 0.150 nan 8.250 nan 0.000 0.471 7 S N 0.852 116.543 115.700 -0.014 0.000 2.533 7 S HA 0.168 4.639 4.470 0.001 0.000 0.282 7 S C 0.044 174.624 174.600 -0.033 0.000 1.304 7 S CA -0.587 57.608 58.200 -0.009 0.000 1.063 7 S CB 0.573 63.768 63.200 -0.007 0.000 0.881 7 S HN 0.582 nan 8.310 nan 0.000 0.493 8 A N 5.348 128.169 122.820 0.002 0.000 2.454 8 A HA 0.440 4.760 4.320 0.001 0.000 0.260 8 A C -2.142 175.435 177.584 -0.011 0.000 1.106 8 A CA -1.228 50.802 52.037 -0.012 0.000 0.780 8 A CB -0.562 18.564 19.000 0.210 0.000 1.044 8 A HN 0.503 nan 8.150 nan 0.000 0.498 9 P HA 0.021 nan 4.420 nan 0.000 0.267 9 P C -0.279 177.159 177.300 0.230 0.000 1.200 9 P CA 0.165 63.273 63.100 0.013 0.000 0.772 9 P CB 0.158 31.808 31.700 -0.082 0.000 0.855 10 Y N 4.196 124.540 120.300 0.074 0.000 2.805 10 Y HA 0.222 4.772 4.550 0.001 0.000 0.337 10 Y C -0.132 175.865 175.900 0.161 0.000 1.252 10 Y CA 0.348 58.460 58.100 0.021 0.000 1.515 10 Y CB -0.182 38.276 38.460 -0.003 0.000 1.305 10 Y HN 0.289 nan 8.280 nan 0.000 0.600 11 F N 1.868 121.405 119.950 -0.689 0.000 2.613 11 F HA 0.663 5.190 4.527 0.001 0.000 0.310 11 F C -1.077 174.265 175.800 -0.763 0.000 1.085 11 F CA -1.313 56.383 58.000 -0.506 0.000 0.945 11 F CB 1.519 40.421 39.000 -0.163 0.000 1.298 11 F HN 0.304 nan 8.300 nan 0.000 0.455 12 S N 2.945 118.549 115.700 -0.159 0.000 2.775 12 S HA 0.754 5.225 4.470 0.001 0.000 0.277 12 S C -1.711 172.933 174.600 0.073 0.000 1.156 12 S CA -0.410 57.749 58.200 -0.068 0.000 1.081 12 S CB 0.274 63.468 63.200 -0.009 0.000 1.054 12 S HN 0.744 nan 8.310 nan 0.000 0.482 13 L N 5.793 127.084 121.223 0.114 0.000 2.408 13 L HA 0.640 4.980 4.340 0.001 0.000 0.268 13 L C -2.411 174.479 176.870 0.033 0.000 0.986 13 L CA -2.373 52.484 54.840 0.029 0.000 0.820 13 L CB 2.829 44.860 42.059 -0.046 0.000 1.303 13 L HN 0.430 nan 8.230 nan 0.000 0.411 14 P HA 0.129 nan 4.420 nan 0.000 0.280 14 P C -1.168 176.181 177.300 0.082 0.000 1.244 14 P CA -0.383 62.742 63.100 0.043 0.000 0.784 14 P CB 0.870 32.597 31.700 0.046 0.000 0.913 15 N N 2.155 120.954 118.700 0.166 0.000 2.381 15 N HA 0.029 4.770 4.740 0.001 0.000 0.289 15 N C 0.790 176.526 175.510 0.376 0.000 1.288 15 N CA -0.114 53.096 53.050 0.268 0.000 0.960 15 N CB -0.330 38.269 38.487 0.187 0.000 1.116 15 N HN 0.329 nan 8.380 nan 0.000 0.557 16 E N -0.877 119.510 120.200 0.312 0.000 2.268 16 E HA -0.054 4.297 4.350 0.001 0.000 0.195 16 E C 0.593 177.301 176.600 0.180 0.000 0.995 16 E CA 0.887 57.428 56.400 0.235 0.000 0.836 16 E CB -0.035 29.634 29.700 -0.051 0.000 0.763 16 E HN 0.521 nan 8.360 nan 0.000 0.491 17 K N -0.713 119.769 120.400 0.136 0.000 2.397 17 K HA 0.141 4.462 4.320 0.001 0.000 0.202 17 K C 0.732 177.398 176.600 0.111 0.000 1.022 17 K CA 0.391 56.739 56.287 0.101 0.000 1.141 17 K CB 1.185 33.722 32.500 0.061 0.000 0.857 17 K HN 0.199 nan 8.250 nan 0.000 0.514 18 G N 1.781 110.670 108.800 0.149 0.000 2.176 18 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 18 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 18 G C -0.150 174.809 174.900 0.098 0.000 0.979 18 G CA -0.070 45.107 45.100 0.128 0.000 0.641 18 G HN 0.411 nan 8.290 nan 0.000 0.530 19 E N 1.250 121.504 120.200 0.090 0.000 2.290 19 E HA 0.314 4.665 4.350 0.001 0.000 0.277 19 E C 0.323 176.972 176.600 0.081 0.000 1.035 19 E CA -0.479 55.964 56.400 0.072 0.000 0.873 19 E CB 0.274 30.007 29.700 0.055 0.000 1.029 19 E HN 0.285 nan 8.360 nan 0.000 0.419 20 K N 4.568 125.011 120.400 0.072 0.000 2.416 20 K HA 0.163 4.484 4.320 0.001 0.000 0.283 20 K C -0.280 176.371 176.600 0.086 0.000 1.037 20 K CA 0.180 56.514 56.287 0.077 0.000 0.995 20 K CB 0.488 33.030 32.500 0.071 0.000 0.938 20 K HN 0.434 nan 8.250 nan 0.000 0.475 21 L N 1.926 123.224 121.223 0.125 0.000 2.346 21 L HA 0.385 4.726 4.340 0.001 0.000 0.274 21 L C 0.148 177.117 176.870 0.165 0.000 1.007 21 L CA -0.569 54.377 54.840 0.177 0.000 0.818 21 L CB 1.925 44.166 42.059 0.303 0.000 1.284 21 L HN 0.697 nan 8.230 nan 0.000 0.424 22 S N 1.861 117.601 115.700 0.066 0.000 2.697 22 S HA 0.431 4.902 4.470 0.001 0.000 0.289 22 S C 0.560 175.033 174.600 -0.213 0.000 1.149 22 S CA -0.794 57.220 58.200 -0.309 0.000 0.850 22 S CB 2.096 65.100 63.200 -0.325 0.000 1.151 22 S HN 0.700 nan 8.310 nan 0.000 0.491 23 R N 0.610 120.742 120.500 -0.613 0.000 2.120 23 R HA -0.065 4.276 4.340 0.001 0.000 0.234 23 R C 1.895 178.211 176.300 0.026 0.000 1.123 23 R CA 1.895 57.880 56.100 -0.190 0.000 0.975 23 R CB -0.595 29.570 30.300 -0.225 0.000 0.866 23 R HN 0.800 nan 8.270 nan 0.000 0.446 24 S N -0.530 115.160 115.700 -0.017 0.000 2.660 24 S HA 0.160 4.631 4.470 0.001 0.000 0.228 24 S C 0.608 175.231 174.600 0.037 0.000 0.966 24 S CA 0.048 58.266 58.200 0.030 0.000 0.940 24 S CB 0.079 63.301 63.200 0.038 0.000 0.773 24 S HN 0.353 nan 8.310 nan 0.000 0.535 25 A N 1.581 124.436 122.820 0.057 0.000 2.386 25 A HA 0.338 4.659 4.320 0.001 0.000 0.248 25 A C 1.442 178.990 177.584 -0.060 0.000 1.082 25 A CA -0.290 51.739 52.037 -0.013 0.000 0.789 25 A CB 0.151 19.116 19.000 -0.058 0.000 1.025 25 A HN 0.307 nan 8.150 nan 0.000 0.490 26 E N 1.204 121.354 120.200 -0.084 0.000 2.118 26 E HA -0.243 4.108 4.350 0.001 0.000 0.195 26 E C 1.978 178.503 176.600 -0.125 0.000 0.992 26 E CA 1.865 58.219 56.400 -0.076 0.000 0.804 26 E CB -0.131 29.530 29.700 -0.064 0.000 0.741 26 E HN 0.802 nan 8.360 nan 0.000 0.458 27 R N -1.063 119.273 120.500 -0.274 0.000 2.237 27 R HA -0.083 4.258 4.340 0.001 0.000 0.219 27 R C 1.467 177.563 176.300 -0.341 0.000 1.080 27 R CA 1.280 57.145 56.100 -0.392 0.000 0.995 27 R CB -0.328 29.598 30.300 -0.623 0.000 0.875 27 R HN 0.093 nan 8.270 nan 0.000 0.462 28 F N 0.559 120.505 119.950 -0.006 0.000 2.680 28 F HA 0.380 4.908 4.527 0.001 0.000 0.290 28 F C 0.857 176.644 175.800 -0.022 0.000 1.114 28 F CA -0.872 57.119 58.000 -0.014 0.000 1.333 28 F CB -0.184 38.815 39.000 -0.001 0.000 1.091 28 F HN -0.253 nan 8.300 nan 0.000 0.606 29 R N 2.384 122.961 120.500 0.129 0.000 2.585 29 R HA -0.027 4.314 4.340 0.001 0.000 0.275 29 R C 0.354 176.676 176.300 0.038 0.000 1.018 29 R CA 0.603 56.741 56.100 0.063 0.000 1.072 29 R CB -0.115 30.204 30.300 0.031 0.000 0.953 29 R HN 0.295 nan 8.270 nan 0.000 0.419 30 N N 1.321 120.025 118.700 0.007 0.000 2.776 30 N HA -0.204 4.537 4.740 0.001 0.000 0.250 30 N C -0.832 174.661 175.510 -0.028 0.000 1.112 30 N CA 1.128 54.165 53.050 -0.023 0.000 0.733 30 N CB -0.726 37.757 38.487 -0.007 0.000 1.097 30 N HN 0.587 nan 8.380 nan 0.000 0.558 31 R N -0.461 120.028 120.500 -0.018 0.000 2.750 31 R HA 0.381 4.722 4.340 0.001 0.000 0.281 31 R C -0.602 175.676 176.300 -0.037 0.000 0.972 31 R CA -0.648 55.464 56.100 0.019 0.000 0.912 31 R CB 1.036 31.390 30.300 0.090 0.000 1.187 31 R HN -0.010 nan 8.270 nan 0.000 0.464 32 Y N 1.793 122.138 120.300 0.075 0.000 2.526 32 Y HA 0.071 4.621 4.550 0.001 0.000 0.330 32 Y C 0.131 176.031 175.900 0.000 0.000 1.156 32 Y CA 0.167 58.318 58.100 0.085 0.000 1.419 32 Y CB 0.430 38.988 38.460 0.162 0.000 1.250 32 Y HN 0.215 nan 8.280 nan 0.000 0.540 33 L N 6.055 127.330 121.223 0.087 0.000 2.342 33 L HA 0.449 4.790 4.340 0.001 0.000 0.276 33 L C -1.502 175.317 176.870 -0.084 0.000 0.997 33 L CA -0.979 53.797 54.840 -0.107 0.000 0.838 33 L CB 1.054 43.033 42.059 -0.134 0.000 1.224 33 L HN 0.575 nan 8.230 nan 0.000 0.416 34 L N 6.075 127.181 121.223 -0.194 0.000 2.283 34 L HA 0.449 4.790 4.340 0.001 0.000 0.287 34 L C -0.930 175.841 176.870 -0.166 0.000 1.073 34 L CA 0.144 54.933 54.840 -0.085 0.000 0.822 34 L CB 0.450 42.520 42.059 0.019 0.000 1.186 34 L HN 0.554 nan 8.230 nan 0.000 0.436 35 L N 6.184 127.334 121.223 -0.122 0.000 2.276 35 L HA 0.422 4.763 4.340 0.001 0.000 0.286 35 L C -0.147 176.660 176.870 -0.105 0.000 1.061 35 L CA -0.521 54.185 54.840 -0.223 0.000 0.807 35 L CB 0.783 42.653 42.059 -0.315 0.000 1.177 35 L HN 0.704 nan 8.230 nan 0.000 0.429 36 N N 3.174 121.811 118.700 -0.105 0.000 2.407 36 N HA 0.351 5.092 4.740 0.001 0.000 0.277 36 N C -1.288 174.260 175.510 0.063 0.000 0.995 36 N CA -0.502 52.582 53.050 0.057 0.000 0.903 36 N CB 1.629 40.180 38.487 0.106 0.000 1.218 36 N HN 0.229 nan 8.380 nan 0.000 0.487 37 F N 2.457 122.465 119.950 0.095 0.000 2.404 37 F HA 0.508 5.036 4.527 0.001 0.000 0.345 37 F C 0.416 176.330 175.800 0.191 0.000 1.110 37 F CA -0.337 57.708 58.000 0.074 0.000 1.130 37 F CB 0.878 39.852 39.000 -0.044 0.000 1.129 37 F HN 0.533 nan 8.300 nan 0.000 0.500 38 W N 1.853 123.163 121.300 0.017 0.000 2.923 38 W HA 0.851 5.512 4.660 0.001 0.000 0.373 38 W C -2.175 174.216 176.519 -0.213 0.000 1.205 38 W CA -1.832 55.467 57.345 -0.076 0.000 1.180 38 W CB 1.161 30.604 29.460 -0.028 0.000 1.477 38 W HN 0.722 nan 8.180 nan 0.000 0.581 39 A N 0.601 123.078 122.820 -0.572 0.000 2.574 39 A HA 0.489 4.810 4.320 0.001 0.000 0.297 39 A C 0.526 177.734 177.584 -0.627 0.000 1.062 39 A CA 0.141 51.516 52.037 -1.103 0.000 0.686 39 A CB 1.216 19.133 19.000 -1.805 0.000 1.285 39 A HN 1.216 nan 8.150 nan 0.000 0.403 40 S N 0.878 116.286 115.700 -0.487 0.000 2.419 40 S HA -0.139 4.332 4.470 0.001 0.000 0.233 40 S C 1.358 176.007 174.600 0.082 0.000 1.016 40 S CA 1.653 59.891 58.200 0.063 0.000 0.974 40 S CB -0.577 62.734 63.200 0.185 0.000 0.786 40 S HN 1.190 nan 8.310 nan 0.000 0.492 41 W N -0.524 120.802 121.300 0.044 0.000 3.077 41 W HA 0.336 4.997 4.660 0.001 0.000 0.245 41 W C 1.293 177.848 176.519 0.060 0.000 1.316 41 W CA -0.309 57.064 57.345 0.045 0.000 1.537 41 W CB -1.266 28.204 29.460 0.015 0.000 1.131 41 W HN 0.364 nan 8.180 nan 0.000 0.695 42 C N 1.718 120.977 119.300 -0.069 0.000 2.906 42 C HA 0.154 4.614 4.460 0.001 0.000 0.274 42 C C 0.562 175.592 174.990 0.066 0.000 1.257 42 C CA -0.055 58.951 59.018 -0.019 0.000 1.695 42 C CB -1.384 26.213 27.740 -0.239 0.000 1.958 42 C HN 0.022 nan 8.230 nan 0.000 0.619 43 D N 2.134 122.598 120.400 0.106 0.000 2.312 43 D HA 0.352 4.993 4.640 0.001 0.000 0.248 43 D C -1.830 174.527 176.300 0.096 0.000 1.086 43 D CA -0.612 53.454 54.000 0.111 0.000 0.948 43 D CB 0.497 41.378 40.800 0.135 0.000 1.162 43 D HN 0.240 nan 8.370 nan 0.000 0.446 44 P HA 0.260 nan 4.420 nan 0.000 0.276 44 P C -0.810 176.525 177.300 0.059 0.000 1.244 44 P CA -0.456 62.681 63.100 0.062 0.000 0.801 44 P CB 0.840 32.568 31.700 0.046 0.000 1.006 45 Q N 1.234 121.064 119.800 0.051 0.000 3.230 45 Q HA 0.178 4.519 4.340 0.001 0.000 0.303 45 Q C -1.968 174.051 176.000 0.030 0.000 0.884 45 Q CA -1.365 54.465 55.803 0.045 0.000 0.859 45 Q CB 1.656 30.429 28.738 0.058 0.000 1.432 45 Q HN 0.385 nan 8.270 nan 0.000 0.403 46 P HA -0.211 nan 4.420 nan 0.000 0.217 46 P C 1.152 178.462 177.300 0.018 0.000 1.150 46 P CA 1.425 64.536 63.100 0.019 0.000 0.832 46 P CB 0.411 32.121 31.700 0.017 0.000 0.787 47 E N 1.138 121.350 120.200 0.019 0.000 2.046 47 E HA -0.127 4.224 4.350 0.001 0.000 0.190 47 E C 2.090 178.699 176.600 0.015 0.000 0.982 47 E CA 1.597 58.006 56.400 0.015 0.000 0.800 47 E CB -1.515 28.194 29.700 0.016 0.000 0.756 47 E HN 0.144 nan 8.360 nan 0.000 0.449 48 A N 1.940 124.774 122.820 0.023 0.000 1.883 48 A HA -0.211 4.109 4.320 0.001 0.000 0.217 48 A C 2.112 179.711 177.584 0.025 0.000 1.186 48 A CA 1.922 53.974 52.037 0.026 0.000 0.624 48 A CB -0.649 18.376 19.000 0.042 0.000 0.822 48 A HN 0.247 nan 8.150 nan 0.000 0.444 49 N N 0.284 119.002 118.700 0.030 0.000 2.142 49 N HA -0.054 4.687 4.740 0.001 0.000 0.186 49 N C 1.929 177.471 175.510 0.054 0.000 1.023 49 N CA 1.536 54.620 53.050 0.056 0.000 0.852 49 N CB -0.692 37.811 38.487 0.026 0.000 0.998 49 N HN 0.450 nan 8.380 nan 0.000 0.424 50 A N 1.595 124.431 122.820 0.027 0.000 1.883 50 A HA -0.189 4.132 4.320 0.001 0.000 0.217 50 A C 2.158 179.742 177.584 -0.001 0.000 1.186 50 A CA 1.416 53.462 52.037 0.016 0.000 0.624 50 A CB -0.518 18.487 19.000 0.008 0.000 0.822 50 A HN 0.181 nan 8.150 nan 0.000 0.444 51 E N 0.048 120.243 120.200 -0.009 0.000 2.038 51 E HA -0.187 4.164 4.350 0.001 0.000 0.195 51 E C 2.089 178.649 176.600 -0.066 0.000 1.000 51 E CA 1.472 57.855 56.400 -0.028 0.000 0.803 51 E CB -0.393 29.294 29.700 -0.021 0.000 0.750 51 E HN 0.656 nan 8.360 nan 0.000 0.448 52 L N 0.307 121.471 121.223 -0.099 0.000 2.042 52 L HA -0.209 4.131 4.340 0.001 0.000 0.210 52 L C 2.647 179.324 176.870 -0.323 0.000 1.076 52 L CA 1.372 56.042 54.840 -0.282 0.000 0.749 52 L CB -0.329 41.506 42.059 -0.373 0.000 0.893 52 L HN 0.041 nan 8.230 nan 0.000 0.432 53 K N -0.358 119.989 120.400 -0.088 0.000 2.097 53 K HA -0.141 4.180 4.320 0.001 0.000 0.206 53 K C 2.269 178.863 176.600 -0.011 0.000 1.049 53 K CA 1.134 57.438 56.287 0.030 0.000 0.933 53 K CB -0.073 32.500 32.500 0.122 0.000 0.717 53 K HN 0.187 nan 8.250 nan 0.000 0.442 54 R N 0.599 121.081 120.500 -0.030 0.000 2.080 54 R HA -0.115 4.225 4.340 0.001 0.000 0.236 54 R C 2.324 178.597 176.300 -0.044 0.000 1.137 54 R CA 1.528 57.605 56.100 -0.039 0.000 0.943 54 R CB -0.557 29.718 30.300 -0.042 0.000 0.846 54 R HN 0.154 nan 8.270 nan 0.000 0.431 55 L N 0.622 121.823 121.223 -0.037 0.000 2.012 55 L HA -0.250 4.091 4.340 0.001 0.000 0.210 55 L C 2.309 179.250 176.870 0.118 0.000 1.073 55 L CA 1.528 56.397 54.840 0.049 0.000 0.748 55 L CB -0.721 41.356 42.059 0.031 0.000 0.891 55 L HN 0.274 nan 8.230 nan 0.000 0.431 56 N N 0.356 119.058 118.700 0.003 0.000 2.094 56 N HA -0.252 4.489 4.740 0.001 0.000 0.191 56 N C 1.825 177.395 175.510 0.101 0.000 1.023 56 N CA 1.683 54.763 53.050 0.050 0.000 0.857 56 N CB -0.019 38.461 38.487 -0.012 0.000 1.013 56 N HN 0.175 nan 8.380 nan 0.000 0.426 57 K N 0.093 120.518 120.400 0.042 0.000 2.031 57 K HA -0.136 4.185 4.320 0.001 0.000 0.205 57 K C 1.924 178.495 176.600 -0.048 0.000 1.049 57 K CA 1.244 57.538 56.287 0.012 0.000 0.939 57 K CB -0.178 32.319 32.500 -0.005 0.000 0.717 57 K HN 0.299 nan 8.250 nan 0.000 0.438 58 E N -0.414 119.703 120.200 -0.138 0.000 2.130 58 E HA -0.214 4.136 4.350 0.001 0.000 0.196 58 E C 0.535 176.868 176.600 -0.445 0.000 0.998 58 E CA 1.545 57.725 56.400 -0.367 0.000 0.806 58 E CB -0.009 29.334 29.700 -0.595 0.000 0.738 58 E HN 0.357 nan 8.360 nan 0.000 0.459 59 Y N -0.525 119.767 120.300 -0.015 0.000 2.681 59 Y HA 0.279 4.829 4.550 0.001 0.000 0.267 59 Y C 1.428 177.395 175.900 0.111 0.000 1.166 59 Y CA -0.305 57.810 58.100 0.026 0.000 1.209 59 Y CB 0.340 38.784 38.460 -0.027 0.000 1.161 59 Y HN -0.035 nan 8.280 nan 0.000 0.534 60 K N 1.230 121.734 120.400 0.173 0.000 2.063 60 K HA -0.200 4.121 4.320 0.001 0.000 0.208 60 K C 1.524 178.202 176.600 0.130 0.000 1.048 60 K CA 1.792 58.168 56.287 0.148 0.000 0.928 60 K CB 0.121 32.675 32.500 0.090 0.000 0.713 60 K HN 0.186 nan 8.250 nan 0.000 0.442 61 K N 0.476 120.937 120.400 0.101 0.000 2.288 61 K HA -0.032 4.289 4.320 0.001 0.000 0.201 61 K C 0.452 177.119 176.600 0.111 0.000 1.048 61 K CA 0.257 56.594 56.287 0.084 0.000 0.956 61 K CB -0.014 32.516 32.500 0.051 0.000 0.746 61 K HN 0.103 nan 8.250 nan 0.000 0.461 62 N N 1.970 120.771 118.700 0.169 0.000 2.402 62 N HA -0.019 4.722 4.740 0.001 0.000 0.259 62 N C 0.132 175.756 175.510 0.190 0.000 1.167 62 N CA 0.292 53.458 53.050 0.192 0.000 0.949 62 N CB 0.578 39.234 38.487 0.283 0.000 1.212 62 N HN -0.019 nan 8.380 nan 0.000 0.493 63 K N 2.455 122.937 120.400 0.137 0.000 2.519 63 K HA -0.112 4.209 4.320 0.001 0.000 0.196 63 K C 0.447 177.129 176.600 0.136 0.000 1.041 63 K CA 0.638 56.995 56.287 0.116 0.000 0.954 63 K CB 0.128 32.676 32.500 0.081 0.000 0.774 63 K HN 0.524 nan 8.250 nan 0.000 0.480 64 N N -0.454 118.352 118.700 0.177 0.000 2.336 64 N HA 0.003 4.744 4.740 0.001 0.000 0.189 64 N C -0.741 174.958 175.510 0.315 0.000 1.113 64 N CA -0.073 53.107 53.050 0.216 0.000 0.858 64 N CB 0.273 38.899 38.487 0.232 0.000 0.970 64 N HN -0.026 nan 8.380 nan 0.000 0.471 65 F N 0.503 120.511 119.950 0.097 0.000 2.520 65 F HA 0.746 5.274 4.527 0.002 0.000 0.322 65 F C -0.663 175.188 175.800 0.086 0.000 1.103 65 F CA -1.025 57.009 58.000 0.057 0.000 0.926 65 F CB 1.138 40.077 39.000 -0.102 0.000 1.154 65 F HN -0.167 nan 8.300 nan 0.000 0.453 69 G N 5.316 114.261 108.800 0.241 0.000 2.339 69 G HA2 0.599 4.560 3.960 0.001 0.000 0.287 69 G HA3 0.599 4.560 3.960 0.001 0.000 0.287 69 G C -0.596 174.384 174.900 0.133 0.000 1.163 69 G CA -0.323 44.927 45.100 0.251 0.000 0.872 69 G HN 0.595 nan 8.290 nan 0.000 0.464 70 I N 1.967 122.491 120.570 -0.077 0.000 2.382 70 I HA 0.232 4.403 4.170 0.001 0.000 0.285 70 I C 0.298 176.216 176.117 -0.332 0.000 1.007 70 I CA -0.499 60.577 61.300 -0.373 0.000 1.142 70 I CB 1.882 39.293 38.000 -0.982 0.000 1.289 70 I HN 0.454 nan 8.210 nan 0.000 0.453 71 S N 5.447 120.884 115.700 -0.439 0.000 2.578 71 S HA 0.477 4.948 4.470 0.001 0.000 0.283 71 S C 0.218 174.449 174.600 -0.616 0.000 1.195 71 S CA -0.486 57.201 58.200 -0.856 0.000 1.050 71 S CB 1.064 63.662 63.200 -1.003 0.000 1.012 71 S HN 0.492 nan 8.310 nan 0.000 0.511 72 L N 3.530 124.440 121.223 -0.521 0.000 2.791 72 L HA 0.384 4.725 4.340 0.001 0.000 0.239 72 L C 0.479 177.360 176.870 0.018 0.000 1.203 72 L CA 0.144 54.864 54.840 -0.199 0.000 1.002 72 L CB -0.603 41.451 42.059 -0.008 0.000 1.295 72 L HN 0.628 nan 8.230 nan 0.000 0.504 73 D N 0.539 120.815 120.400 -0.206 0.000 2.478 73 D HA -0.005 4.636 4.640 0.001 0.000 0.234 73 D C 1.481 177.884 176.300 0.172 0.000 1.154 73 D CA 0.675 54.722 54.000 0.077 0.000 0.874 73 D CB 1.415 42.187 40.800 -0.047 0.000 1.198 73 D HN 0.281 nan 8.370 nan 0.000 0.455 74 I N -1.831 118.893 120.570 0.257 0.000 4.139 74 I HA 0.251 4.422 4.170 0.001 0.000 0.335 74 I C 0.156 176.372 176.117 0.164 0.000 1.327 74 I CA -0.288 61.148 61.300 0.226 0.000 1.112 74 I CB 0.600 38.644 38.000 0.074 0.000 1.058 74 I HN -0.026 nan 8.210 nan 0.000 0.396 75 D N 1.223 121.707 120.400 0.140 0.000 2.549 75 D HA 0.281 4.922 4.640 0.001 0.000 0.251 75 D C 1.037 177.323 176.300 -0.023 0.000 1.153 75 D CA -0.613 53.360 54.000 -0.045 0.000 0.861 75 D CB 1.852 42.663 40.800 0.018 0.000 1.207 75 D HN -0.002 nan 8.370 nan 0.000 0.543 76 R N 2.387 122.644 120.500 -0.405 0.000 2.113 76 R HA -0.250 4.090 4.340 0.001 0.000 0.244 76 R C 1.446 177.861 176.300 0.190 0.000 1.142 76 R CA 2.073 58.099 56.100 -0.124 0.000 0.953 76 R CB 0.107 30.211 30.300 -0.327 0.000 0.860 76 R HN 0.551 nan 8.270 nan 0.000 0.438 77 E N -0.036 120.204 120.200 0.066 0.000 2.051 77 E HA -0.142 4.209 4.350 0.001 0.000 0.192 77 E C 1.712 178.390 176.600 0.130 0.000 0.991 77 E CA 1.728 58.177 56.400 0.082 0.000 0.799 77 E CB -0.294 29.426 29.700 0.033 0.000 0.748 77 E HN 0.399 nan 8.360 nan 0.000 0.449 78 A N 0.293 123.204 122.820 0.152 0.000 1.883 78 A HA -0.188 4.133 4.320 0.001 0.000 0.217 78 A C 2.158 179.907 177.584 0.274 0.000 1.186 78 A CA 1.754 53.903 52.037 0.187 0.000 0.624 78 A CB -1.485 17.630 19.000 0.192 0.000 0.822 78 A HN 0.660 nan 8.150 nan 0.000 0.444 79 W N 1.241 122.610 121.300 0.115 0.000 2.332 79 W HA -0.189 4.472 4.660 0.001 0.000 0.321 79 W C 2.062 178.687 176.519 0.177 0.000 1.219 79 W CA 2.042 59.467 57.345 0.134 0.000 1.277 79 W CB -0.299 29.276 29.460 0.192 0.000 1.161 79 W HN 0.414 nan 8.180 nan 0.000 0.476 80 E N -0.496 119.750 120.200 0.076 0.000 2.097 80 E HA -0.222 4.129 4.350 0.001 0.000 0.196 80 E C 2.005 178.556 176.600 -0.082 0.000 1.000 80 E CA 2.361 58.667 56.400 -0.157 0.000 0.804 80 E CB -1.100 28.553 29.700 -0.078 0.000 0.740 80 E HN 0.315 nan 8.360 nan 0.000 0.454 81 T N 1.330 115.894 114.554 0.017 0.000 2.684 81 T HA -0.146 4.205 4.350 0.001 0.000 0.267 81 T C 1.984 176.694 174.700 0.017 0.000 1.036 81 T CA 1.701 63.812 62.100 0.019 0.000 1.148 81 T CB -0.241 68.659 68.868 0.052 0.000 0.863 81 T HN 0.321 nan 8.240 nan 0.000 0.436 82 A N 0.930 123.799 122.820 0.082 0.000 1.898 82 A HA 0.005 4.325 4.320 0.001 0.000 0.216 82 A C 2.277 179.837 177.584 -0.041 0.000 1.181 82 A CA 1.119 53.219 52.037 0.105 0.000 0.620 82 A CB -0.781 18.421 19.000 0.336 0.000 0.819 82 A HN 0.526 nan 8.150 nan 0.000 0.442 83 I N -0.773 119.731 120.570 -0.110 0.000 2.194 83 I HA -0.311 3.860 4.170 0.001 0.000 0.246 83 I C 2.476 178.436 176.117 -0.262 0.000 1.093 83 I CA 1.805 62.918 61.300 -0.312 0.000 1.355 83 I CB -0.163 37.559 38.000 -0.464 0.000 1.046 83 I HN 0.175 nan 8.210 nan 0.000 0.413 84 K N 0.719 121.014 120.400 -0.176 0.000 2.044 84 K HA -0.126 4.195 4.320 0.001 0.000 0.204 84 K C 2.023 178.562 176.600 -0.102 0.000 1.049 84 K CA 1.031 57.238 56.287 -0.133 0.000 0.945 84 K CB -0.252 32.191 32.500 -0.095 0.000 0.724 84 K HN 0.132 nan 8.250 nan 0.000 0.440 85 K N 0.766 121.122 120.400 -0.074 0.000 2.063 85 K HA -0.166 4.155 4.320 0.001 0.000 0.208 85 K C 0.384 176.944 176.600 -0.066 0.000 1.048 85 K CA 1.911 58.169 56.287 -0.050 0.000 0.928 85 K CB 0.028 32.517 32.500 -0.019 0.000 0.713 85 K HN 0.041 nan 8.250 nan 0.000 0.442 86 D N 0.366 120.702 120.400 -0.105 0.000 2.339 86 D HA 0.008 4.649 4.640 0.001 0.000 0.217 86 D C -0.474 175.732 176.300 -0.157 0.000 1.050 86 D CA 0.542 54.468 54.000 -0.125 0.000 0.856 86 D CB 0.406 41.103 40.800 -0.171 0.000 0.922 86 D HN 0.202 nan 8.370 nan 0.000 0.518 87 T N 0.783 115.237 114.554 -0.167 0.000 3.626 87 T HA -0.223 4.128 4.350 0.001 0.000 0.393 87 T C 0.521 175.043 174.700 -0.297 0.000 0.765 87 T CA 0.138 62.133 62.100 -0.176 0.000 2.006 87 T CB -2.019 66.800 68.868 -0.083 0.000 1.739 87 T HN 0.303 nan 8.240 nan 0.000 0.720 88 L N 1.064 121.969 121.223 -0.530 0.000 2.384 88 L HA 0.190 4.531 4.340 0.001 0.000 0.258 88 L C 1.689 178.008 176.870 -0.918 0.000 1.266 88 L CA -0.459 53.717 54.840 -1.106 0.000 1.162 88 L CB 0.163 41.467 42.059 -1.258 0.000 1.375 88 L HN 0.325 nan 8.230 nan 0.000 0.420 89 S N 0.161 115.575 115.700 -0.476 0.000 2.423 89 S HA -0.101 4.370 4.470 0.001 0.000 0.231 89 S C 0.714 175.288 174.600 -0.045 0.000 1.014 89 S CA 0.413 58.522 58.200 -0.151 0.000 0.965 89 S CB -0.229 63.008 63.200 0.061 0.000 0.785 89 S HN 0.684 nan 8.310 nan 0.000 0.495 90 W N 2.454 123.723 121.300 -0.053 0.000 1.975 90 W HA 0.346 5.006 4.660 0.001 0.000 0.359 90 W C -0.261 176.257 176.519 -0.002 0.000 1.363 90 W CA -0.976 56.356 57.345 -0.021 0.000 1.376 90 W CB -0.034 29.411 29.460 -0.026 0.000 1.231 90 W HN -0.153 nan 8.180 nan 0.000 0.641 91 D N 1.550 122.109 120.400 0.265 0.000 2.472 91 D HA -0.033 4.607 4.640 0.001 0.000 0.237 91 D C -0.049 176.339 176.300 0.146 0.000 1.141 91 D CA 0.676 54.794 54.000 0.197 0.000 0.875 91 D CB 0.673 41.685 40.800 0.354 0.000 1.192 91 D HN 0.298 nan 8.370 nan 0.000 0.450 92 Q N 1.062 120.934 119.800 0.121 0.000 2.285 92 Q HA 0.455 4.796 4.340 0.001 0.000 0.269 92 Q C -0.402 175.843 176.000 0.408 0.000 1.030 92 Q CA -0.882 55.055 55.803 0.222 0.000 0.788 92 Q CB 2.311 31.099 28.738 0.083 0.000 1.266 92 Q HN 0.352 nan 8.270 nan 0.000 0.438 93 V N -1.727 118.389 119.914 0.336 0.000 3.074 93 V HA 0.935 5.056 4.120 0.001 0.000 0.314 93 V C -0.636 175.326 176.094 -0.220 0.000 1.117 93 V CA -0.882 61.506 62.300 0.147 0.000 1.014 93 V CB 2.289 34.119 31.823 0.011 0.000 1.057 93 V HN 0.916 nan 8.190 nan 0.000 0.438 94 C N 2.913 121.803 119.300 -0.684 0.000 3.146 94 C HA 0.607 5.068 4.460 0.001 0.000 0.405 94 C C -0.301 173.942 174.990 -1.245 0.000 1.012 94 C CA 0.320 58.617 59.018 -1.202 0.000 1.217 94 C CB 1.261 27.628 27.740 -2.287 0.000 1.599 94 C HN 1.209 nan 8.230 nan 0.000 0.567 95 D N 2.317 122.192 120.400 -0.875 0.000 2.395 95 D HA 0.181 4.822 4.640 0.001 0.000 0.213 95 D C 0.525 176.534 176.300 -0.485 0.000 1.110 95 D CA -0.197 53.437 54.000 -0.610 0.000 0.835 95 D CB -0.370 40.276 40.800 -0.258 0.000 0.965 95 D HN 0.561 nan 8.370 nan 0.000 0.505 96 F N 0.318 120.121 119.950 -0.245 0.000 3.074 96 F HA -0.241 4.286 4.527 0.001 0.000 0.289 96 F C 1.477 177.216 175.800 -0.101 0.000 0.863 96 F CA 0.896 58.791 58.000 -0.175 0.000 1.121 96 F CB -2.822 36.090 39.000 -0.147 0.000 1.169 96 F HN 0.221 nan 8.300 nan 0.000 0.570 97 T N -2.620 111.910 114.554 -0.040 0.000 3.037 97 T HA 0.525 4.876 4.350 0.001 0.000 0.251 97 T C 1.566 176.271 174.700 0.008 0.000 1.079 97 T CA 0.737 62.833 62.100 -0.006 0.000 1.067 97 T CB 0.426 69.281 68.868 -0.021 0.000 0.948 97 T HN 1.703 nan 8.240 nan 0.000 0.496 98 G N 2.310 111.122 108.800 0.020 0.000 2.553 98 G HA2 -0.265 3.695 3.960 0.001 0.000 0.242 98 G HA3 -0.265 3.695 3.960 0.001 0.000 0.242 98 G C 0.585 175.550 174.900 0.108 0.000 1.277 98 G CA -0.059 45.098 45.100 0.095 0.000 0.910 98 G HN 0.940 nan 8.290 nan 0.000 0.576 99 L N 0.315 121.611 121.223 0.121 0.000 2.465 99 L HA 0.191 4.532 4.340 0.001 0.000 0.224 99 L C 2.167 179.076 176.870 0.065 0.000 1.145 99 L CA 2.778 57.705 54.840 0.144 0.000 0.834 99 L CB -0.594 41.576 42.059 0.184 0.000 0.944 99 L HN 1.018 nan 8.230 nan 0.000 0.451 100 S N -0.913 114.807 115.700 0.033 0.000 2.575 100 S HA 0.018 4.489 4.470 0.001 0.000 0.215 100 S C 0.996 175.610 174.600 0.024 0.000 0.966 100 S CA 0.167 58.381 58.200 0.022 0.000 0.911 100 S CB -0.542 62.663 63.200 0.009 0.000 0.780 100 S HN 0.530 nan 8.310 nan 0.000 0.514 101 S N 1.797 117.512 115.700 0.025 0.000 3.566 101 S HA -0.178 4.293 4.470 0.001 0.000 0.426 101 S C 1.195 175.818 174.600 0.038 0.000 1.154 101 S CA 0.281 58.493 58.200 0.020 0.000 0.946 101 S CB -0.003 63.206 63.200 0.015 0.000 0.666 101 S HN 0.638 nan 8.310 nan 0.000 0.494 102 E N 3.093 123.319 120.200 0.043 0.000 2.097 102 E HA -0.171 4.180 4.350 0.001 0.000 0.196 102 E C 1.794 178.459 176.600 0.108 0.000 1.000 102 E CA 1.998 58.438 56.400 0.066 0.000 0.804 102 E CB -0.334 29.408 29.700 0.070 0.000 0.740 102 E HN 0.944 nan 8.360 nan 0.000 0.454 103 T N 0.719 115.347 114.554 0.123 0.000 2.684 103 T HA -0.187 4.163 4.350 0.001 0.000 0.267 103 T C 1.916 176.766 174.700 0.250 0.000 1.036 103 T CA 1.455 63.682 62.100 0.212 0.000 1.148 103 T CB -0.396 68.543 68.868 0.118 0.000 0.863 103 T HN 0.316 nan 8.240 nan 0.000 0.436 104 A N 1.885 124.790 122.820 0.142 0.000 1.865 104 A HA -0.180 4.141 4.320 0.001 0.000 0.217 104 A C 2.268 179.834 177.584 -0.031 0.000 1.191 104 A CA 2.043 54.062 52.037 -0.030 0.000 0.623 104 A CB -0.662 18.321 19.000 -0.029 0.000 0.826 104 A HN 0.447 nan 8.150 nan 0.000 0.444 105 K N -0.552 119.860 120.400 0.020 0.000 2.032 105 K HA -0.233 4.087 4.320 0.001 0.000 0.209 105 K C 2.234 178.851 176.600 0.027 0.000 1.048 105 K CA 1.971 58.266 56.287 0.014 0.000 0.927 105 K CB -0.251 32.263 32.500 0.024 0.000 0.712 105 K HN 0.659 nan 8.250 nan 0.000 0.441 106 Q N -0.972 118.876 119.800 0.079 0.000 2.167 106 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 106 Q C 1.348 177.329 176.000 -0.030 0.000 0.970 106 Q CA 1.281 57.112 55.803 0.046 0.000 0.855 106 Q CB 0.014 28.809 28.738 0.096 0.000 0.911 106 Q HN 0.388 nan 8.270 nan 0.000 0.438 107 Y N -0.304 119.973 120.300 -0.038 0.000 2.529 107 Y HA 0.199 4.749 4.550 0.001 0.000 0.290 107 Y C 0.877 176.689 175.900 -0.145 0.000 1.177 107 Y CA 0.205 58.254 58.100 -0.085 0.000 1.305 107 Y CB 0.010 38.392 38.460 -0.130 0.000 1.047 107 Y HN 0.067 nan 8.280 nan 0.000 0.522 108 A N 0.361 123.162 122.820 -0.032 0.000 2.687 108 A HA -0.218 4.103 4.320 0.001 0.000 0.299 108 A C -0.020 177.501 177.584 -0.104 0.000 1.497 108 A CA 0.275 52.278 52.037 -0.057 0.000 0.751 108 A CB -2.414 16.559 19.000 -0.044 0.000 1.048 108 A HN 0.214 nan 8.150 nan 0.000 0.464 109 I N 0.019 120.473 120.570 -0.193 0.000 2.416 109 I HA 0.163 4.333 4.170 0.001 0.000 0.288 109 I C 1.467 177.502 176.117 -0.136 0.000 1.051 109 I CA 0.061 61.201 61.300 -0.267 0.000 1.375 109 I CB 0.927 38.578 38.000 -0.582 0.000 1.407 109 I HN 0.435 nan 8.210 nan 0.000 0.516 110 L N 4.536 125.707 121.223 -0.087 0.000 2.357 110 L HA 0.077 4.418 4.340 0.001 0.000 0.211 110 L C 0.977 177.837 176.870 -0.017 0.000 1.075 110 L CA 0.570 55.386 54.840 -0.039 0.000 0.830 110 L CB -0.011 42.034 42.059 -0.023 0.000 0.996 110 L HN 0.795 nan 8.230 nan 0.000 0.467 111 T N -2.719 111.822 114.554 -0.021 0.000 2.754 111 T HA 0.630 4.980 4.350 0.001 0.000 0.296 111 T C -0.907 173.793 174.700 0.000 0.000 1.205 111 T CA -0.697 61.407 62.100 0.008 0.000 1.009 111 T CB 1.971 70.851 68.868 0.020 0.000 1.368 111 T HN -0.121 nan 8.240 nan 0.000 0.509 112 L N 1.363 122.593 121.223 0.012 0.000 2.370 112 L HA 0.641 4.982 4.340 0.001 0.000 0.266 112 L C -2.237 174.653 176.870 0.033 0.000 1.002 112 L CA -2.284 52.564 54.840 0.014 0.000 0.818 112 L CB 2.454 44.469 42.059 -0.072 0.000 1.325 112 L HN 0.635 nan 8.230 nan 0.000 0.418 113 P HA 0.303 nan 4.420 nan 0.000 0.278 113 P C -0.996 176.368 177.300 0.107 0.000 1.238 113 P CA -0.237 62.935 63.100 0.120 0.000 0.794 113 P CB 1.347 33.126 31.700 0.131 0.000 0.955 114 T N 2.149 116.796 114.554 0.154 0.000 2.921 114 T HA 0.307 4.657 4.350 0.001 0.000 0.297 114 T C -0.495 174.323 174.700 0.197 0.000 1.013 114 T CA -0.613 61.557 62.100 0.117 0.000 0.990 114 T CB 0.920 69.802 68.868 0.024 0.000 1.023 114 T HN 0.300 nan 8.240 nan 0.000 0.447 115 N N 2.658 121.440 118.700 0.136 0.000 2.456 115 N HA 0.515 5.256 4.740 0.001 0.000 0.288 115 N C -0.898 174.694 175.510 0.137 0.000 1.059 115 N CA -0.619 52.512 53.050 0.135 0.000 0.946 115 N CB 1.235 39.767 38.487 0.075 0.000 1.150 115 N HN 0.436 nan 8.380 nan 0.000 0.479 116 I N 2.345 123.013 120.570 0.163 0.000 2.447 116 I HA 0.270 4.441 4.170 0.001 0.000 0.287 116 I C -0.473 175.721 176.117 0.130 0.000 1.023 116 I CA -0.749 60.652 61.300 0.169 0.000 1.083 116 I CB 1.565 39.730 38.000 0.275 0.000 1.245 116 I HN 0.264 nan 8.210 nan 0.000 0.434 117 L N 7.850 129.146 121.223 0.122 0.000 2.272 117 L HA 0.554 4.895 4.340 0.001 0.000 0.289 117 L C -0.837 176.122 176.870 0.147 0.000 1.032 117 L CA -0.026 54.889 54.840 0.126 0.000 0.810 117 L CB 0.856 42.983 42.059 0.113 0.000 1.205 117 L HN 0.395 nan 8.230 nan 0.000 0.422 118 L N 3.739 125.050 121.223 0.147 0.000 2.334 118 L HA 0.640 4.981 4.340 0.001 0.000 0.272 118 L C 0.573 177.522 176.870 0.131 0.000 1.020 118 L CA -0.722 54.198 54.840 0.134 0.000 0.812 118 L CB 1.801 43.930 42.059 0.116 0.000 1.264 118 L HN 0.760 nan 8.230 nan 0.000 0.439 119 S N 0.603 116.335 115.700 0.055 0.000 2.669 119 S HA 0.379 4.850 4.470 0.001 0.000 0.270 119 S C -2.051 172.405 174.600 -0.240 0.000 1.225 119 S CA -1.198 56.925 58.200 -0.128 0.000 0.991 119 S CB 1.219 64.368 63.200 -0.084 0.000 0.987 119 S HN 0.407 nan 8.310 nan 0.000 0.552 120 P HA -0.033 nan 4.420 nan 0.000 0.221 120 P C 1.002 178.221 177.300 -0.134 0.000 1.145 120 P CA 1.255 64.188 63.100 -0.279 0.000 0.795 120 P CB -0.352 31.148 31.700 -0.332 0.000 0.775 121 T N -5.533 108.954 114.554 -0.111 0.000 3.144 121 T HA 0.382 4.733 4.350 0.001 0.000 0.249 121 T C 1.359 176.045 174.700 -0.023 0.000 1.089 121 T CA 0.215 62.283 62.100 -0.052 0.000 0.989 121 T CB -0.635 68.209 68.868 -0.040 0.000 0.992 121 T HN 0.203 nan 8.240 nan 0.000 0.540 122 G N 2.025 110.814 108.800 -0.018 0.000 2.160 122 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 122 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 122 G C -0.160 174.762 174.900 0.036 0.000 1.022 122 G CA 0.299 45.412 45.100 0.022 0.000 0.741 122 G HN 0.903 nan 8.290 nan 0.000 0.508 123 K N 0.147 120.563 120.400 0.027 0.000 2.156 123 K HA 0.681 5.001 4.320 0.001 0.000 0.254 123 K C 0.380 177.017 176.600 0.062 0.000 0.950 123 K CA -1.262 55.046 56.287 0.035 0.000 0.849 123 K CB 0.889 33.401 32.500 0.021 0.000 1.100 123 K HN 0.124 nan 8.250 nan 0.000 0.434 124 I N 5.921 126.528 120.570 0.061 0.000 2.421 124 I HA -0.015 4.155 4.170 0.001 0.000 0.291 124 I C 0.911 177.074 176.117 0.077 0.000 1.089 124 I CA -0.138 61.211 61.300 0.082 0.000 1.354 124 I CB 0.517 38.557 38.000 0.067 0.000 1.413 124 I HN 0.629 nan 8.210 nan 0.000 0.513 125 L N 6.471 127.751 121.223 0.096 0.000 2.477 125 L HA 0.398 4.739 4.340 0.001 0.000 0.220 125 L C 0.745 177.657 176.870 0.069 0.000 1.106 125 L CA 0.121 55.014 54.840 0.088 0.000 0.851 125 L CB -0.064 42.069 42.059 0.123 0.000 0.994 125 L HN 0.745 nan 8.230 nan 0.000 0.462 126 A N 0.379 123.242 122.820 0.073 0.000 2.573 126 A HA 0.635 4.956 4.320 0.001 0.000 0.299 126 A C -1.084 176.541 177.584 0.067 0.000 1.060 126 A CA -0.642 51.429 52.037 0.056 0.000 0.736 126 A CB 1.093 20.120 19.000 0.045 0.000 1.280 126 A HN 0.085 nan 8.150 nan 0.000 0.401 127 R N 1.672 122.203 120.500 0.053 0.000 2.599 127 R HA 0.576 4.917 4.340 0.001 0.000 0.295 127 R C -0.969 175.355 176.300 0.040 0.000 0.963 127 R CA -0.649 55.484 56.100 0.055 0.000 0.883 127 R CB 1.447 31.771 30.300 0.041 0.000 1.171 127 R HN 0.802 nan 8.270 nan 0.000 0.450 128 D N 1.692 122.118 120.400 0.044 0.000 2.723 128 D HA -0.200 4.441 4.640 0.001 0.000 0.236 128 D C -0.839 175.480 176.300 0.032 0.000 1.138 128 D CA 0.742 54.762 54.000 0.035 0.000 0.676 128 D CB -0.510 40.302 40.800 0.020 0.000 1.069 128 D HN 0.505 nan 8.370 nan 0.000 0.430 129 I N 1.040 121.632 120.570 0.036 0.000 2.342 129 I HA 0.283 4.454 4.170 0.001 0.000 0.291 129 I C 0.336 176.466 176.117 0.020 0.000 1.010 129 I CA -0.076 61.239 61.300 0.025 0.000 1.308 129 I CB 0.465 38.479 38.000 0.024 0.000 1.400 129 I HN 0.130 nan 8.210 nan 0.000 0.488 130 Q N 5.636 125.442 119.800 0.011 0.000 2.626 130 Q HA 0.645 4.986 4.340 0.001 0.000 0.300 130 Q C 0.182 176.181 176.000 -0.001 0.000 0.988 130 Q CA -0.518 55.290 55.803 0.007 0.000 0.761 130 Q CB 1.282 30.029 28.738 0.015 0.000 1.494 130 Q HN 0.882 nan 8.270 nan 0.000 0.439 131 G N 1.201 109.999 108.800 -0.004 0.000 2.596 131 G HA2 -0.410 3.550 3.960 0.001 0.000 0.295 131 G HA3 -0.410 3.550 3.960 0.001 0.000 0.295 131 G C 0.496 175.387 174.900 -0.014 0.000 1.240 131 G CA 0.799 45.895 45.100 -0.007 0.000 0.985 131 G HN 0.804 nan 8.290 nan 0.000 0.555 132 E N 0.364 120.556 120.200 -0.013 0.000 2.110 132 E HA 0.025 4.376 4.350 0.001 0.000 0.193 132 E C 3.022 179.610 176.600 -0.019 0.000 0.988 132 E CA 1.261 57.651 56.400 -0.017 0.000 0.804 132 E CB -0.285 29.406 29.700 -0.014 0.000 0.745 132 E HN 0.715 nan 8.360 nan 0.000 0.458 133 A N 1.014 123.825 122.820 -0.015 0.000 1.972 133 A HA -0.161 4.160 4.320 0.001 0.000 0.219 133 A C 2.114 179.683 177.584 -0.025 0.000 1.169 133 A CA 0.970 52.997 52.037 -0.017 0.000 0.635 133 A CB -0.337 18.658 19.000 -0.009 0.000 0.810 133 A HN 0.225 nan 8.150 nan 0.000 0.446 134 L N -0.741 120.467 121.223 -0.025 0.000 2.068 134 L HA -0.024 4.317 4.340 0.001 0.000 0.204 134 L C 2.428 179.262 176.870 -0.059 0.000 1.076 134 L CA 2.673 57.490 54.840 -0.037 0.000 0.753 134 L CB -0.994 41.049 42.059 -0.026 0.000 0.910 134 L HN 0.312 nan 8.230 nan 0.000 0.439 135 T N -0.288 114.240 114.554 -0.044 0.000 2.665 135 T HA -0.162 4.188 4.350 0.001 0.000 0.268 135 T C 1.683 176.356 174.700 -0.045 0.000 1.035 135 T CA 1.484 63.561 62.100 -0.039 0.000 1.151 135 T CB -1.062 67.789 68.868 -0.028 0.000 0.862 135 T HN 0.595 nan 8.240 nan 0.000 0.438 136 G N 1.211 109.985 108.800 -0.043 0.000 2.402 136 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 136 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 136 G C 1.595 176.456 174.900 -0.065 0.000 1.162 136 G CA 1.089 46.162 45.100 -0.045 0.000 0.777 136 G HN 0.385 nan 8.290 nan 0.000 0.539 137 K N 0.499 120.855 120.400 -0.073 0.000 2.032 137 K HA 0.058 4.379 4.320 0.001 0.000 0.209 137 K C 2.437 178.938 176.600 -0.165 0.000 1.048 137 K CA 1.040 57.271 56.287 -0.094 0.000 0.927 137 K CB -0.630 31.826 32.500 -0.073 0.000 0.712 137 K HN 0.340 nan 8.250 nan 0.000 0.441 138 L N 0.307 121.401 121.223 -0.214 0.000 2.056 138 L HA -0.146 4.195 4.340 0.001 0.000 0.207 138 L C 2.540 179.231 176.870 -0.299 0.000 1.078 138 L CA 1.317 55.930 54.840 -0.379 0.000 0.749 138 L CB -0.401 41.329 42.059 -0.549 0.000 0.901 138 L HN 0.217 nan 8.230 nan 0.000 0.433 139 K N 0.083 120.412 120.400 -0.118 0.000 2.020 139 K HA -0.284 4.037 4.320 0.001 0.000 0.212 139 K C 2.086 178.638 176.600 -0.081 0.000 1.050 139 K CA 1.898 58.165 56.287 -0.035 0.000 0.929 139 K CB -0.156 32.336 32.500 -0.014 0.000 0.714 139 K HN 0.266 nan 8.250 nan 0.000 0.443 140 E N 0.638 120.781 120.200 -0.095 0.000 2.160 140 E HA -0.203 4.148 4.350 0.001 0.000 0.195 140 E C 1.746 178.270 176.600 -0.128 0.000 0.991 140 E CA 1.069 57.415 56.400 -0.089 0.000 0.810 140 E CB 0.066 29.722 29.700 -0.074 0.000 0.742 140 E HN 0.309 nan 8.360 nan 0.000 0.466 141 L N 0.225 121.309 121.223 -0.231 0.000 2.477 141 L HA 0.094 4.434 4.340 0.001 0.000 0.220 141 L C 0.661 177.326 176.870 -0.342 0.000 1.106 141 L CA -0.230 54.404 54.840 -0.343 0.000 0.851 141 L CB 0.222 41.889 42.059 -0.654 0.000 0.994 141 L HN 0.064 nan 8.230 nan 0.000 0.462 142 L N 0.000 121.062 121.223 -0.269 0.000 2.949 142 L HA 0.000 4.341 4.340 0.001 0.000 0.249 142 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 142 L CB 0.000 41.874 42.059 -0.309 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502