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 1r9t_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFEcRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.804 174.700 0.173 0.000 1.109 2 T CA 0.000 62.160 62.100 0.099 0.000 1.349 2 T CB 0.000 68.922 68.868 0.090 0.000 0.612 3 T N 3.973 118.596 114.554 0.114 0.000 2.288 3 T HA 0.026 4.376 4.350 -0.000 0.000 0.190 3 T C 0.155 174.814 174.700 -0.068 0.000 1.069 3 T CA 0.966 63.071 62.100 0.008 0.000 1.315 3 T CB -0.609 68.209 68.868 -0.083 0.000 1.007 3 T HN 0.507 nan 8.240 nan 0.000 0.447 4 F N 0.850 120.696 119.950 -0.174 0.000 3.064 4 F HA 0.938 5.465 4.527 -0.000 0.000 0.322 4 F C 0.007 175.596 175.800 -0.352 0.000 1.463 4 F CA -1.949 55.869 58.000 -0.302 0.000 1.044 4 F CB 1.309 40.063 39.000 -0.410 0.000 1.743 4 F HN 0.421 nan 8.300 nan 0.000 0.423 5 R N -0.285 118.952 120.500 -2.106 0.000 2.907 5 R HA 0.449 4.789 4.340 -0.000 0.000 0.246 5 R C -2.366 173.573 176.300 -0.601 0.000 1.082 5 R CA -0.407 55.175 56.100 -0.863 0.000 1.003 5 R CB 1.076 31.109 30.300 -0.445 0.000 1.261 5 R HN 0.615 nan 8.270 nan 0.000 0.474 6 F N 1.355 121.175 119.950 -0.216 0.000 2.541 6 F HA 0.515 5.042 4.527 -0.000 0.000 0.331 6 F C 0.545 176.200 175.800 -0.242 0.000 1.057 6 F CA -0.810 57.106 58.000 -0.141 0.000 0.975 6 F CB 1.270 40.195 39.000 -0.126 0.000 1.246 6 F HN 0.429 nan 8.300 nan 0.000 0.484 7 C N 3.415 122.707 119.300 -0.015 0.000 2.596 7 C HA 0.281 4.741 4.460 -0.000 0.000 0.414 7 C C 1.082 175.837 174.990 -0.391 0.000 1.396 7 C CA -0.813 57.966 59.018 -0.398 0.000 1.698 7 C CB -0.916 26.672 27.740 -0.253 0.000 2.572 7 C HN 0.911 nan 8.230 nan 0.000 0.604 8 R N 4.369 124.494 120.500 -0.624 0.000 3.228 8 R HA 0.405 4.745 4.340 -0.000 0.000 0.219 8 R C 0.753 176.951 176.300 -0.171 0.000 1.071 8 R CA -0.016 55.945 56.100 -0.232 0.000 1.103 8 R CB -0.117 30.187 30.300 0.007 0.000 0.854 8 R HN 0.782 nan 8.270 nan 0.000 0.479 9 D N -0.596 119.797 120.400 -0.012 0.000 3.287 9 D HA -0.272 4.368 4.640 -0.000 0.000 0.177 9 D C 0.920 177.202 176.300 -0.031 0.000 1.205 9 D CA 1.376 55.387 54.000 0.018 0.000 1.054 9 D CB -1.364 39.510 40.800 0.123 0.000 0.550 9 D HN 0.819 nan 8.370 nan 0.000 0.595 10 c N 0.074 118.662 118.600 -0.019 0.000 2.327 10 c HA -0.106 4.464 4.570 -0.000 0.000 0.345 10 c C 1.030 175.092 174.090 -0.046 0.000 1.591 10 c CA 0.181 56.495 56.329 -0.025 0.000 1.520 10 c CB -2.708 39.802 42.510 -0.001 0.000 1.359 10 c HN 0.565 nan 8.230 nan 0.000 0.642 11 N N 1.980 120.628 118.700 -0.087 0.000 2.942 11 N HA -0.191 4.549 4.740 -0.000 0.000 0.284 11 N C 0.324 175.779 175.510 -0.092 0.000 1.019 11 N CA 0.719 53.682 53.050 -0.145 0.000 0.879 11 N CB -0.528 37.807 38.487 -0.252 0.000 0.917 11 N HN 0.825 nan 8.380 nan 0.000 0.606 12 N N -0.778 117.933 118.700 0.018 0.000 2.982 12 N HA 0.450 5.190 4.740 -0.000 0.000 0.319 12 N C -0.400 175.331 175.510 0.369 0.000 1.372 12 N CA -0.753 52.384 53.050 0.145 0.000 0.735 12 N CB 0.514 39.089 38.487 0.147 0.000 1.158 12 N HN 0.041 nan 8.380 nan 0.000 0.505 13 M N 2.009 121.793 119.600 0.306 0.000 2.253 13 M HA 0.409 4.889 4.480 -0.000 0.000 0.314 13 M C -1.788 174.714 176.300 0.337 0.000 1.019 13 M CA -0.584 54.858 55.300 0.236 0.000 0.932 13 M CB 1.668 34.283 32.600 0.025 0.000 1.606 13 M HN 0.373 nan 8.290 nan 0.000 0.430 14 L N 1.577 122.910 121.223 0.185 0.000 2.365 14 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 14 L C -1.101 175.759 176.870 -0.015 0.000 1.000 14 L CA -0.909 54.128 54.840 0.329 0.000 0.819 14 L CB 0.898 43.087 42.059 0.218 0.000 1.284 14 L HN 0.465 nan 8.230 nan 0.000 0.418 15 Y N 1.219 121.546 120.300 0.045 0.000 2.488 15 Y HA 0.763 5.313 4.550 -0.000 0.000 0.385 15 Y C -2.172 173.946 175.900 0.364 0.000 1.371 15 Y CA -1.658 56.523 58.100 0.135 0.000 1.712 15 Y CB 0.460 38.979 38.460 0.098 0.000 1.715 15 Y HN 0.433 nan 8.280 nan 0.000 0.607 16 P HA 0.322 nan 4.420 nan 0.000 0.352 16 P C -1.495 175.891 177.300 0.144 0.000 1.750 16 P CA -0.762 62.530 63.100 0.320 0.000 1.462 16 P CB 3.165 35.032 31.700 0.278 0.000 2.052 17 R N 1.698 122.252 120.500 0.090 0.000 3.076 17 R HA 0.505 4.845 4.340 -0.000 0.000 0.239 17 R C -0.773 175.513 176.300 -0.022 0.000 1.392 17 R CA -0.691 55.424 56.100 0.026 0.000 1.044 17 R CB 1.204 31.516 30.300 0.020 0.000 1.389 17 R HN 0.415 nan 8.270 nan 0.000 0.498 18 E N 1.525 121.713 120.200 -0.019 0.000 2.105 18 E HA 0.042 4.392 4.350 -0.000 0.000 0.285 18 E C -1.100 175.486 176.600 -0.024 0.000 1.055 18 E CA -0.236 56.148 56.400 -0.028 0.000 0.843 18 E CB 0.820 30.509 29.700 -0.019 0.000 1.067 18 E HN 0.273 nan 8.360 nan 0.000 0.398 19 D N 5.041 125.421 120.400 -0.034 0.000 2.416 19 D HA -0.011 4.629 4.640 -0.000 0.000 0.240 19 D C 0.697 176.985 176.300 -0.020 0.000 1.250 19 D CA 0.124 54.109 54.000 -0.025 0.000 0.967 19 D CB 0.438 41.222 40.800 -0.026 0.000 1.059 19 D HN 0.256 nan 8.370 nan 0.000 0.512 20 K N 2.400 122.791 120.400 -0.015 0.000 2.001 20 K HA -0.110 4.210 4.320 -0.000 0.000 0.221 20 K C 1.391 177.984 176.600 -0.012 0.000 0.991 20 K CA 0.343 56.623 56.287 -0.012 0.000 1.047 20 K CB -0.476 32.019 32.500 -0.009 0.000 0.867 20 K HN 0.476 nan 8.250 nan 0.000 0.469 21 E N 0.617 120.811 120.200 -0.009 0.000 3.678 21 E HA -0.296 4.054 4.350 -0.000 0.000 0.453 21 E C 1.131 177.724 176.600 -0.010 0.000 1.637 21 E CA 1.468 57.863 56.400 -0.009 0.000 1.607 21 E CB -0.620 29.075 29.700 -0.008 0.000 1.315 21 E HN 0.348 nan 8.360 nan 0.000 0.372 22 N N 2.394 121.088 118.700 -0.011 0.000 2.586 22 N HA -0.084 4.656 4.740 -0.000 0.000 0.206 22 N C -0.746 174.755 175.510 -0.014 0.000 1.377 22 N CA 0.198 53.241 53.050 -0.012 0.000 0.871 22 N CB -0.811 37.670 38.487 -0.011 0.000 1.107 22 N HN 0.231 nan 8.380 nan 0.000 0.462 23 N N 1.340 120.031 118.700 -0.016 0.000 2.536 23 N HA -0.248 4.492 4.740 -0.000 0.000 0.299 23 N C -0.582 174.914 175.510 -0.024 0.000 1.309 23 N CA 0.961 54.000 53.050 -0.018 0.000 0.696 23 N CB -0.384 38.095 38.487 -0.015 0.000 0.965 23 N HN 0.628 nan 8.380 nan 0.000 0.530 24 R N -1.298 119.182 120.500 -0.033 0.000 2.829 24 R HA 0.551 4.891 4.340 -0.000 0.000 0.284 24 R C -1.888 174.370 176.300 -0.070 0.000 1.006 24 R CA -1.107 54.967 56.100 -0.045 0.000 0.844 24 R CB 0.565 30.844 30.300 -0.036 0.000 1.309 24 R HN 0.082 nan 8.270 nan 0.000 0.494 25 L N 1.068 122.232 121.223 -0.097 0.000 2.329 25 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 25 L C -1.146 175.597 176.870 -0.211 0.000 1.014 25 L CA -0.759 53.984 54.840 -0.161 0.000 0.814 25 L CB 1.838 43.773 42.059 -0.207 0.000 1.257 25 L HN 0.639 nan 8.230 nan 0.000 0.424 26 L N 6.251 127.358 121.223 -0.193 0.000 2.435 26 L HA 0.363 4.703 4.340 -0.000 0.000 0.253 26 L C -0.693 176.173 176.870 -0.006 0.000 1.087 26 L CA -0.232 54.545 54.840 -0.105 0.000 0.950 26 L CB 0.147 42.184 42.059 -0.037 0.000 1.304 26 L HN 0.580 nan 8.230 nan 0.000 0.453 27 F N 2.284 122.293 119.950 0.098 0.000 2.450 27 F HA 0.209 4.736 4.527 -0.000 0.000 0.339 27 F C 0.603 176.504 175.800 0.168 0.000 1.146 27 F CA -0.189 57.895 58.000 0.139 0.000 1.267 27 F CB 1.162 40.257 39.000 0.159 0.000 1.178 27 F HN 0.454 nan 8.300 nan 0.000 0.585 28 E N 1.310 121.795 120.200 0.475 0.000 2.537 28 E HA 0.177 4.527 4.350 -0.000 0.000 0.301 28 E C -1.515 175.249 176.600 0.273 0.000 0.990 28 E CA -1.023 55.581 56.400 0.341 0.000 0.828 28 E CB 0.205 30.047 29.700 0.235 0.000 1.243 28 E HN 0.702 nan 8.360 nan 0.000 0.414 29 c N 5.745 124.492 118.600 0.244 0.000 2.592 29 c HA 0.253 4.822 4.570 -0.000 0.000 0.408 29 c C 1.243 175.351 174.090 0.030 0.000 1.436 29 c CA 0.203 56.626 56.329 0.156 0.000 1.595 29 c CB -0.523 42.055 42.510 0.113 0.000 2.487 29 c HN 0.801 nan 8.230 nan 0.000 0.610 30 R N 4.295 124.743 120.500 -0.087 0.000 2.752 30 R HA 0.084 4.424 4.340 -0.000 0.000 0.279 30 R C 0.748 177.036 176.300 -0.020 0.000 1.212 30 R CA 0.362 56.403 56.100 -0.097 0.000 1.169 30 R CB -0.410 29.777 30.300 -0.189 0.000 1.286 30 R HN 0.805 nan 8.270 nan 0.000 0.564 31 T N -0.586 113.983 114.554 0.024 0.000 3.021 31 T HA 0.023 4.373 4.350 -0.000 0.000 0.245 31 T C 1.560 176.285 174.700 0.041 0.000 1.028 31 T CA 1.126 63.248 62.100 0.037 0.000 1.139 31 T CB 0.092 68.987 68.868 0.045 0.000 0.884 31 T HN 0.647 nan 8.240 nan 0.000 0.457 32 C N -0.235 119.102 119.300 0.063 0.000 3.263 32 C HA 0.584 5.044 4.460 -0.000 0.000 0.140 32 C C 1.669 176.695 174.990 0.059 0.000 2.476 32 C CA 0.509 59.565 59.018 0.063 0.000 1.038 32 C CB 0.201 27.991 27.740 0.084 0.000 1.641 32 C HN 0.306 nan 8.230 nan 0.000 0.640 33 S N -0.925 114.829 115.700 0.091 0.000 2.904 33 S HA 0.201 4.671 4.470 -0.000 0.000 0.260 33 S C -0.108 174.590 174.600 0.162 0.000 1.000 33 S CA -0.370 57.885 58.200 0.091 0.000 1.274 33 S CB -0.859 62.376 63.200 0.058 0.000 1.196 33 S HN 0.716 nan 8.310 nan 0.000 0.678 34 Y N 2.411 122.741 120.300 0.050 0.000 2.914 34 Y HA 0.172 4.722 4.550 -0.000 0.000 0.348 34 Y C -0.319 175.626 175.900 0.074 0.000 1.278 34 Y CA 0.395 58.531 58.100 0.060 0.000 1.491 34 Y CB 0.359 38.858 38.460 0.065 0.000 1.334 34 Y HN 0.062 nan 8.280 nan 0.000 0.650 35 V N 3.973 123.839 119.914 -0.079 0.000 3.114 35 V HA 0.375 4.495 4.120 -0.000 0.000 0.308 35 V C -1.246 174.852 176.094 0.007 0.000 1.168 35 V CA -0.753 61.604 62.300 0.095 0.000 1.015 35 V CB 2.334 34.170 31.823 0.022 0.000 1.050 35 V HN 0.859 nan 8.190 nan 0.000 0.433 36 E N 0.702 121.041 120.200 0.232 0.000 2.408 36 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 36 E C -1.167 175.511 176.600 0.129 0.000 0.935 36 E CA -1.043 55.462 56.400 0.174 0.000 0.775 36 E CB 2.277 32.173 29.700 0.325 0.000 1.277 36 E HN 0.761 nan 8.360 nan 0.000 0.455 37 E N 1.302 121.545 120.200 0.071 0.000 2.392 37 E HA 0.337 4.687 4.350 -0.000 0.000 0.264 37 E C -0.197 176.443 176.600 0.068 0.000 1.024 37 E CA -0.470 55.952 56.400 0.037 0.000 0.903 37 E CB 0.781 30.489 29.700 0.014 0.000 0.963 37 E HN 0.671 nan 8.360 nan 0.000 0.432 38 A N 3.864 126.645 122.820 -0.066 0.000 2.600 38 A HA -0.002 4.318 4.320 -0.000 0.000 0.253 38 A C 1.424 179.062 177.584 0.090 0.000 0.997 38 A CA 0.711 52.692 52.037 -0.093 0.000 0.820 38 A CB -0.552 18.378 19.000 -0.117 0.000 0.888 38 A HN 0.922 nan 8.150 nan 0.000 0.508 39 G N 1.901 110.859 108.800 0.264 0.000 2.491 39 G HA2 0.118 4.078 3.960 -0.000 0.000 0.218 39 G HA3 0.118 4.078 3.960 -0.000 0.000 0.218 39 G C 0.754 175.723 174.900 0.115 0.000 1.180 39 G CA 1.757 46.984 45.100 0.211 0.000 0.774 39 G HN 2.295 nan 8.290 nan 0.000 0.562 40 S N -2.303 113.462 115.700 0.107 0.000 2.622 40 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 40 S C -2.715 171.914 174.600 0.048 0.000 1.112 40 S CA -0.286 57.954 58.200 0.066 0.000 0.837 40 S CB 1.435 64.675 63.200 0.067 0.000 1.082 40 S HN -0.047 nan 8.310 nan 0.000 0.456 41 P HA 0.168 nan 4.420 nan 0.000 0.229 41 P C 0.619 177.939 177.300 0.034 0.000 1.160 41 P CA -0.085 63.016 63.100 0.001 0.000 0.777 41 P CB -0.011 31.689 31.700 -0.000 0.000 0.814 42 L N 0.385 121.651 121.223 0.071 0.000 2.554 42 L HA -0.078 4.261 4.340 -0.000 0.000 0.293 42 L C 1.290 178.251 176.870 0.153 0.000 1.252 42 L CA 0.874 55.776 54.840 0.103 0.000 0.862 42 L CB 0.198 42.321 42.059 0.107 0.000 1.113 42 L HN -0.099 nan 8.230 nan 0.000 0.510 43 V N 3.981 123.990 119.914 0.158 0.000 3.041 43 V HA 0.093 4.213 4.120 -0.000 0.000 0.243 43 V C -0.843 175.374 176.094 0.205 0.000 1.684 43 V CA -0.290 62.127 62.300 0.195 0.000 1.063 43 V CB 0.318 32.228 31.823 0.145 0.000 0.978 43 V HN 0.720 nan 8.190 nan 0.000 0.413 44 Y N 1.381 121.693 120.300 0.020 0.000 2.386 44 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 44 Y C -0.525 175.375 175.900 -0.001 0.000 1.002 44 Y CA -0.830 57.258 58.100 -0.020 0.000 1.068 44 Y CB 1.570 40.003 38.460 -0.045 0.000 1.203 44 Y HN 0.150 nan 8.280 nan 0.000 0.443 45 R N 3.194 123.494 120.500 -0.334 0.000 2.740 45 R HA 0.394 4.734 4.340 -0.000 0.000 0.282 45 R C -0.757 175.180 176.300 -0.605 0.000 0.969 45 R CA -0.286 55.666 56.100 -0.246 0.000 0.918 45 R CB 1.013 31.255 30.300 -0.096 0.000 1.175 45 R HN 0.860 nan 8.270 nan 0.000 0.464 46 H N 1.483 120.357 119.070 -0.327 0.000 2.249 46 H HA 0.373 4.929 4.556 -0.000 0.000 0.261 46 H C -0.623 174.646 175.328 -0.098 0.000 0.976 46 H CA 1.064 56.982 56.048 -0.217 0.000 1.322 46 H CB 0.623 30.363 29.762 -0.038 0.000 1.418 46 H HN 0.652 nan 8.280 nan 0.000 0.561 47 E N -0.104 120.133 120.200 0.062 0.000 7.586 47 E HA -0.190 4.160 4.350 -0.000 0.000 0.459 47 E C -0.422 176.069 176.600 -0.182 0.000 0.356 47 E CA 0.956 57.339 56.400 -0.028 0.000 0.644 47 E CB -0.736 28.964 29.700 0.001 0.000 0.967 47 E HN 0.419 nan 8.360 nan 0.000 0.271 48 L N 1.872 123.001 121.223 -0.157 0.000 3.500 48 L HA 0.424 4.764 4.340 -0.000 0.000 0.320 48 L C 0.365 177.180 176.870 -0.092 0.000 1.205 48 L CA 0.003 54.726 54.840 -0.196 0.000 1.117 48 L CB 0.775 42.712 42.059 -0.202 0.000 1.542 48 L HN 0.425 nan 8.230 nan 0.000 0.622 49 I N 0.542 121.078 120.570 -0.056 0.000 2.529 49 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 49 I C -0.974 175.137 176.117 -0.010 0.000 1.088 49 I CA 0.068 61.354 61.300 -0.023 0.000 1.062 49 I CB 2.233 40.223 38.000 -0.017 0.000 1.218 49 I HN -0.075 nan 8.210 nan 0.000 0.442 50 T N 3.966 118.521 114.554 0.000 0.000 2.807 50 T HA 0.324 4.674 4.350 -0.000 0.000 0.279 50 T C 0.569 175.285 174.700 0.027 0.000 0.993 50 T CA -0.666 61.440 62.100 0.010 0.000 0.970 50 T CB 1.572 70.443 68.868 0.005 0.000 0.950 50 T HN 0.380 nan 8.240 nan 0.000 0.441 51 N N 1.274 119.995 118.700 0.034 0.000 2.336 51 N HA 0.084 4.824 4.740 -0.000 0.000 0.189 51 N C 0.345 175.873 175.510 0.030 0.000 1.113 51 N CA -0.075 53.006 53.050 0.051 0.000 0.858 51 N CB 0.148 38.677 38.487 0.070 0.000 0.970 51 N HN 0.530 nan 8.380 nan 0.000 0.471 52 I N 0.647 121.226 120.570 0.016 0.000 2.382 52 I HA 0.252 4.422 4.170 -0.000 0.000 0.297 52 I C 0.895 177.006 176.117 -0.009 0.000 1.172 52 I CA 0.087 61.389 61.300 0.002 0.000 1.825 52 I CB -0.695 37.308 38.000 0.005 0.000 1.509 52 I HN 0.164 nan 8.210 nan 0.000 0.842 53 G N 3.927 112.713 108.800 -0.024 0.000 4.362 53 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.220 53 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.220 53 G C 0.761 175.611 174.900 -0.083 0.000 0.795 53 G CA -0.062 45.011 45.100 -0.044 0.000 0.920 53 G HN 0.435 nan 8.290 nan 0.000 0.715 54 E N 0.670 120.805 120.200 -0.108 0.000 1.969 54 E HA -0.022 4.328 4.350 -0.000 0.000 0.204 54 E C 1.147 177.447 176.600 -0.500 0.000 0.982 54 E CA 1.241 57.483 56.400 -0.262 0.000 0.871 54 E CB -0.239 29.364 29.700 -0.161 0.000 0.815 54 E HN 0.219 nan 8.360 nan 0.000 0.527 55 T N -0.146 114.092 114.554 -0.526 0.000 2.724 55 T HA 0.331 4.681 4.350 -0.000 0.000 0.324 55 T C -0.179 174.403 174.700 -0.198 0.000 1.071 55 T CA 0.447 62.365 62.100 -0.304 0.000 1.061 55 T CB 0.597 69.382 68.868 -0.138 0.000 0.990 55 T HN 0.468 nan 8.240 nan 0.000 0.543 56 A N 0.061 122.788 122.820 -0.156 0.000 2.402 56 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 56 A C 0.297 177.791 177.584 -0.151 0.000 1.001 56 A CA -0.329 51.627 52.037 -0.134 0.000 0.592 56 A CB -0.316 18.608 19.000 -0.127 0.000 1.404 56 A HN 1.419 nan 8.150 nan 0.000 0.493 57 G N -0.080 108.645 108.800 -0.125 0.000 2.629 57 G HA2 0.262 4.222 3.960 -0.000 0.000 0.332 57 G HA3 0.262 4.222 3.960 -0.000 0.000 0.332 57 G C 0.095 174.933 174.900 -0.103 0.000 0.255 57 G CA 0.869 45.907 45.100 -0.104 0.000 1.157 57 G HN 1.586 nan 8.290 nan 0.000 0.437 58 V N 2.582 122.464 119.914 -0.053 0.000 2.435 58 V HA 0.664 4.784 4.120 -0.000 0.000 0.290 58 V C 0.156 176.251 176.094 0.002 0.000 1.030 58 V CA -0.664 61.632 62.300 -0.008 0.000 0.881 58 V CB 1.942 33.789 31.823 0.041 0.000 0.983 58 V HN 0.454 nan 8.190 nan 0.000 0.445 59 V N 3.470 123.390 119.914 0.009 0.000 2.823 59 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 59 V C 0.518 176.621 176.094 0.014 0.000 1.250 59 V CA -0.476 61.827 62.300 0.004 0.000 0.939 59 V CB 1.821 33.634 31.823 -0.017 0.000 1.062 59 V HN 0.746 nan 8.190 nan 0.000 0.433 60 Q N 1.972 121.784 119.800 0.020 0.000 2.142 60 Q HA -0.246 4.094 4.340 -0.000 0.000 0.213 60 Q C 1.656 177.667 176.000 0.019 0.000 1.004 60 Q CA 2.747 58.565 55.803 0.026 0.000 0.883 60 Q CB -0.132 28.621 28.738 0.025 0.000 0.939 60 Q HN 0.841 nan 8.270 nan 0.000 0.413 61 D N -0.407 119.997 120.400 0.007 0.000 2.228 61 D HA -0.197 4.443 4.640 -0.000 0.000 0.203 61 D C 1.860 178.161 176.300 0.002 0.000 0.988 61 D CA 0.916 54.918 54.000 0.002 0.000 0.864 61 D CB -0.255 40.542 40.800 -0.005 0.000 0.928 61 D HN 0.355 nan 8.370 nan 0.000 0.469 62 I N 1.536 122.107 120.570 0.002 0.000 2.181 62 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 62 I C 2.388 178.512 176.117 0.013 0.000 1.006 62 I CA 2.018 63.320 61.300 0.003 0.000 1.284 62 I CB -0.390 37.627 38.000 0.027 0.000 0.990 62 I HN 0.067 nan 8.210 nan 0.000 0.408 63 G N -1.019 107.799 108.800 0.030 0.000 2.549 63 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.222 63 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.222 63 G C 1.539 176.448 174.900 0.015 0.000 1.100 63 G CA 1.293 46.412 45.100 0.032 0.000 0.739 63 G HN 0.602 nan 8.290 nan 0.000 0.577 64 S N -0.724 114.979 115.700 0.004 0.000 2.514 64 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 64 S C 0.795 175.388 174.600 -0.012 0.000 1.046 64 S CA 0.302 58.502 58.200 -0.001 0.000 0.914 64 S CB 0.083 63.282 63.200 -0.000 0.000 0.807 64 S HN 0.216 nan 8.310 nan 0.000 0.497 65 D N 4.646 125.034 120.400 -0.021 0.000 2.502 65 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 65 D C -1.769 174.508 176.300 -0.038 0.000 1.188 65 D CA -0.837 53.142 54.000 -0.035 0.000 0.890 65 D CB 1.372 42.143 40.800 -0.049 0.000 1.140 65 D HN 0.227 nan 8.370 nan 0.000 0.505 66 P HA 0.056 nan 4.420 nan 0.000 0.261 66 P C 0.677 177.952 177.300 -0.042 0.000 1.352 66 P CA 0.119 63.198 63.100 -0.034 0.000 0.891 66 P CB -0.016 31.671 31.700 -0.022 0.000 1.383 67 T N -3.636 110.886 114.554 -0.054 0.000 3.086 67 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 67 T C 0.636 175.284 174.700 -0.088 0.000 1.074 67 T CA -0.152 61.913 62.100 -0.060 0.000 0.988 67 T CB -0.265 68.569 68.868 -0.056 0.000 0.988 67 T HN -0.023 nan 8.240 nan 0.000 0.530 68 L N 3.407 124.571 121.223 -0.099 0.000 2.276 68 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 68 L C -2.078 174.680 176.870 -0.186 0.000 1.061 68 L CA -2.418 52.332 54.840 -0.149 0.000 0.807 68 L CB 1.267 43.258 42.059 -0.113 0.000 1.177 68 L HN 0.068 nan 8.230 nan 0.000 0.429 69 P HA 0.323 nan 4.420 nan 0.000 0.276 69 P C -1.226 175.851 177.300 -0.373 0.000 1.261 69 P CA -0.574 62.339 63.100 -0.310 0.000 0.800 69 P CB 0.954 32.388 31.700 -0.443 0.000 1.066 70 R N -0.127 120.320 120.500 -0.088 0.000 2.604 70 R HA 0.471 4.811 4.340 -0.000 0.000 0.281 70 R C -0.124 176.324 176.300 0.247 0.000 1.020 70 R CA -0.665 55.474 56.100 0.066 0.000 0.899 70 R CB 1.915 32.251 30.300 0.060 0.000 1.205 70 R HN 0.563 nan 8.270 nan 0.000 0.450 71 S N -0.088 115.839 115.700 0.378 0.000 2.713 71 S HA 0.176 4.646 4.470 -0.000 0.000 0.283 71 S C 0.245 174.963 174.600 0.196 0.000 1.161 71 S CA -0.893 57.499 58.200 0.321 0.000 0.999 71 S CB 1.151 64.600 63.200 0.415 0.000 1.039 71 S HN 0.708 nan 8.310 nan 0.000 0.548 72 D N 0.265 120.739 120.400 0.124 0.000 3.072 72 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 72 D C 0.522 176.850 176.300 0.046 0.000 1.304 72 D CA -0.419 53.627 54.000 0.077 0.000 0.861 72 D CB 0.036 40.861 40.800 0.043 0.000 1.062 72 D HN 0.384 nan 8.370 nan 0.000 0.481 73 R N 0.403 120.946 120.500 0.071 0.000 1.734 73 R HA 0.459 4.799 4.340 -0.000 0.000 0.117 73 R C 0.388 176.663 176.300 -0.041 0.000 1.243 73 R CA -0.585 55.514 56.100 -0.003 0.000 1.776 73 R CB 0.504 30.765 30.300 -0.064 0.000 1.324 73 R HN 0.127 nan 8.270 nan 0.000 0.640 74 E N -0.146 119.989 120.200 -0.108 0.000 2.416 74 E HA 0.294 4.644 4.350 -0.000 0.000 0.273 74 E C -0.971 175.471 176.600 -0.264 0.000 0.935 74 E CA -0.813 55.487 56.400 -0.167 0.000 0.784 74 E CB 2.364 31.864 29.700 -0.332 0.000 1.301 74 E HN 0.539 nan 8.360 nan 0.000 0.454 75 C N -0.625 118.558 119.300 -0.196 0.000 2.335 75 C HA 0.511 4.971 4.460 -0.000 0.000 0.363 75 C C -1.770 173.134 174.990 -0.143 0.000 1.198 75 C CA -1.527 57.139 59.018 -0.587 0.000 2.279 75 C CB 0.718 28.400 27.740 -0.097 0.000 2.334 75 C HN 0.592 nan 8.230 nan 0.000 0.559 76 P HA 0.110 nan 4.420 nan 0.000 0.228 76 P C 0.984 178.289 177.300 0.008 0.000 1.166 76 P CA 1.179 64.301 63.100 0.037 0.000 0.812 76 P CB 0.097 31.777 31.700 -0.034 0.000 0.857 77 K N -1.500 118.910 120.400 0.017 0.000 2.211 77 K HA 0.102 4.421 4.320 -0.000 0.000 0.201 77 K C 0.740 177.252 176.600 -0.146 0.000 1.052 77 K CA 0.745 56.950 56.287 -0.137 0.000 0.973 77 K CB -0.340 32.016 32.500 -0.240 0.000 0.766 77 K HN 0.005 nan 8.250 nan 0.000 0.466 78 c N 1.959 120.566 118.600 0.013 0.000 2.987 78 c HA 0.261 4.831 4.570 -0.000 0.000 0.262 78 c C 0.655 174.816 174.090 0.118 0.000 1.531 78 c CA -0.722 55.635 56.329 0.047 0.000 1.571 78 c CB -1.603 40.979 42.510 0.120 0.000 2.381 78 c HN 0.451 nan 8.230 nan 0.000 0.519 79 H N 1.443 120.512 119.070 -0.002 0.000 2.509 79 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 79 H C 1.539 176.867 175.328 -0.000 0.000 1.090 79 H CA 1.194 57.237 56.048 -0.008 0.000 1.168 79 H CB -0.406 29.346 29.762 -0.017 0.000 1.331 79 H HN 0.723 nan 8.280 nan 0.000 0.595 80 S N -0.549 115.236 115.700 0.141 0.000 2.608 80 S HA 0.163 4.633 4.470 -0.000 0.000 0.261 80 S C 1.103 175.736 174.600 0.055 0.000 1.314 80 S CA -0.731 57.517 58.200 0.081 0.000 0.992 80 S CB 1.326 64.585 63.200 0.097 0.000 0.935 80 S HN 0.316 nan 8.310 nan 0.000 0.564 81 R N 1.141 121.670 120.500 0.049 0.000 3.081 81 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 81 R C -0.437 175.922 176.300 0.100 0.000 1.372 81 R CA 0.104 56.239 56.100 0.058 0.000 1.242 81 R CB -0.315 30.003 30.300 0.028 0.000 1.316 81 R HN 0.679 nan 8.270 nan 0.000 0.585 82 E N 1.757 122.034 120.200 0.128 0.000 2.182 82 E HA 0.287 4.637 4.350 -0.000 0.000 0.258 82 E C -0.328 176.377 176.600 0.175 0.000 0.879 82 E CA -0.384 56.098 56.400 0.136 0.000 0.754 82 E CB 1.582 31.344 29.700 0.104 0.000 1.162 82 E HN 0.305 nan 8.360 nan 0.000 0.419 83 N N 0.645 119.449 118.700 0.173 0.000 3.587 83 N HA 0.575 5.315 4.740 -0.000 0.000 0.339 83 N C -1.249 174.337 175.510 0.126 0.000 1.636 83 N CA -0.736 52.430 53.050 0.193 0.000 0.788 83 N CB 1.968 40.641 38.487 0.310 0.000 2.205 83 N HN 0.160 nan 8.380 nan 0.000 0.600 84 V N 0.709 120.673 119.914 0.084 0.000 2.963 84 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 84 V C -1.890 174.084 176.094 -0.200 0.000 1.559 84 V CA -0.773 61.502 62.300 -0.043 0.000 0.959 84 V CB 1.464 33.293 31.823 0.011 0.000 1.202 84 V HN 0.783 nan 8.190 nan 0.000 0.447 85 F N 5.391 125.174 119.950 -0.277 0.000 2.849 85 F HA 1.078 5.605 4.527 -0.000 0.000 0.341 85 F C -1.077 174.497 175.800 -0.377 0.000 1.185 85 F CA -1.634 55.838 58.000 -0.879 0.000 1.007 85 F CB 1.495 39.702 39.000 -1.321 0.000 1.454 85 F HN 0.799 nan 8.300 nan 0.000 0.518 86 F N -2.447 117.595 119.950 0.154 0.000 2.945 86 F HA 0.328 4.855 4.527 -0.000 0.000 0.336 86 F C -1.503 174.399 175.800 0.170 0.000 1.122 86 F CA -1.518 56.544 58.000 0.103 0.000 0.880 86 F CB 0.268 39.231 39.000 -0.062 0.000 1.477 86 F HN 0.744 nan 8.300 nan 0.000 0.454 87 Q N 0.752 120.851 119.800 0.497 0.000 2.306 87 Q HA 0.416 4.756 4.340 -0.000 0.000 0.241 87 Q C 0.132 176.444 176.000 0.521 0.000 0.948 87 Q CA -0.507 55.525 55.803 0.382 0.000 0.886 87 Q CB 1.481 30.340 28.738 0.202 0.000 1.227 87 Q HN 0.805 nan 8.270 nan 0.000 0.457 88 S N 2.088 118.151 115.700 0.606 0.000 3.225 88 S HA -0.127 4.343 4.470 -0.000 0.000 0.378 88 S C 0.931 175.643 174.600 0.187 0.000 1.190 88 S CA -0.037 58.458 58.200 0.491 0.000 1.104 88 S CB 0.189 63.608 63.200 0.365 0.000 0.795 88 S HN 0.510 nan 8.310 nan 0.000 0.517 89 Q N 2.862 122.693 119.800 0.051 0.000 2.632 89 Q HA -0.113 4.227 4.340 -0.000 0.000 0.220 89 Q C 0.518 176.509 176.000 -0.014 0.000 0.980 89 Q CA 0.959 56.744 55.803 -0.029 0.000 0.934 89 Q CB -0.299 28.366 28.738 -0.122 0.000 0.979 89 Q HN 0.776 nan 8.270 nan 0.000 0.557 90 Q N 0.494 120.305 119.800 0.019 0.000 2.260 90 Q HA 0.296 4.636 4.340 -0.000 0.000 0.238 90 Q C 0.238 176.248 176.000 0.017 0.000 0.948 90 Q CA -0.338 55.470 55.803 0.008 0.000 0.895 90 Q CB 0.917 29.666 28.738 0.019 0.000 1.218 90 Q HN 0.013 nan 8.270 nan 0.000 0.470 91 R N 1.809 122.314 120.500 0.007 0.000 3.026 91 R HA 0.296 4.636 4.340 -0.000 0.000 0.317 91 R C -0.447 175.858 176.300 0.008 0.000 1.278 91 R CA -0.308 55.797 56.100 0.008 0.000 1.407 91 R CB 0.442 30.741 30.300 -0.003 0.000 1.368 91 R HN 0.446 nan 8.270 nan 0.000 0.612 92 R N 0.442 120.950 120.500 0.014 0.000 2.532 92 R HA 0.207 4.547 4.340 -0.000 0.000 0.272 92 R C 0.903 177.212 176.300 0.015 0.000 1.032 92 R CA -0.140 55.967 56.100 0.012 0.000 1.089 92 R CB 1.077 31.384 30.300 0.012 0.000 1.098 92 R HN 0.056 nan 8.270 nan 0.000 0.526 93 K N 0.217 120.624 120.400 0.011 0.000 2.166 93 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 93 K C 0.363 176.970 176.600 0.012 0.000 1.052 93 K CA 1.043 57.336 56.287 0.010 0.000 0.969 93 K CB 0.199 32.703 32.500 0.006 0.000 0.761 93 K HN 0.587 nan 8.250 nan 0.000 0.459 94 D N 1.472 121.878 120.400 0.011 0.000 2.663 94 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 94 D C -0.504 175.806 176.300 0.017 0.000 1.218 94 D CA 0.053 54.060 54.000 0.011 0.000 0.846 94 D CB -0.352 40.451 40.800 0.006 0.000 1.014 94 D HN -0.125 nan 8.370 nan 0.000 0.476 95 T N -0.302 114.266 114.554 0.024 0.000 2.945 95 T HA 0.434 4.784 4.350 -0.000 0.000 0.286 95 T C 0.090 174.813 174.700 0.038 0.000 1.025 95 T CA -0.857 61.264 62.100 0.035 0.000 1.039 95 T CB 1.429 70.327 68.868 0.049 0.000 1.068 95 T HN 0.260 nan 8.240 nan 0.000 0.497 96 S N 1.426 117.155 115.700 0.048 0.000 2.516 96 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 96 S C 0.781 175.393 174.600 0.020 0.000 1.286 96 S CA -0.622 57.594 58.200 0.028 0.000 1.066 96 S CB -0.081 63.124 63.200 0.009 0.000 0.884 96 S HN 0.783 nan 8.310 nan 0.000 0.491 97 M N 3.850 123.450 119.600 0.001 0.000 2.804 97 M HA 0.097 4.577 4.480 -0.000 0.000 0.208 97 M C -0.675 175.605 176.300 -0.032 0.000 1.109 97 M CA -0.027 55.272 55.300 -0.001 0.000 1.029 97 M CB -0.776 31.820 32.600 -0.007 0.000 1.806 97 M HN 0.607 nan 8.290 nan 0.000 0.491 98 V N 1.320 121.200 119.914 -0.057 0.000 2.775 98 V HA 0.132 4.252 4.120 -0.000 0.000 0.299 98 V C 0.583 176.522 176.094 -0.258 0.000 1.062 98 V CA -0.487 61.715 62.300 -0.162 0.000 1.063 98 V CB 0.971 32.640 31.823 -0.256 0.000 0.994 98 V HN 0.343 nan 8.190 nan 0.000 0.483 99 L N 3.163 124.204 121.223 -0.302 0.000 2.456 99 L HA 0.545 4.885 4.340 -0.000 0.000 0.257 99 L C -0.812 175.585 176.870 -0.788 0.000 1.162 99 L CA -0.094 54.480 54.840 -0.443 0.000 0.808 99 L CB 0.605 42.400 42.059 -0.440 0.000 1.136 99 L HN 0.461 nan 8.230 nan 0.000 0.466 100 F N 0.022 119.600 119.950 -0.620 0.000 2.569 100 F HA 0.575 5.102 4.527 -0.000 0.000 0.312 100 F C -0.520 174.568 175.800 -1.188 0.000 1.109 100 F CA -0.622 57.023 58.000 -0.592 0.000 0.919 100 F CB 1.459 40.195 39.000 -0.441 0.000 1.211 100 F HN 0.013 nan 8.300 nan 0.000 0.446 101 F N 1.001 120.560 119.950 -0.652 0.000 2.579 101 F HA 0.816 5.343 4.527 -0.000 0.000 0.324 101 F C -0.531 174.910 175.800 -0.598 0.000 1.058 101 F CA -1.589 55.908 58.000 -0.838 0.000 0.944 101 F CB 1.912 39.944 39.000 -1.614 0.000 1.245 101 F HN 0.076 nan 8.300 nan 0.000 0.477 102 V N 1.601 121.447 119.914 -0.113 0.000 2.483 102 V HA 0.310 4.430 4.120 -0.000 0.000 0.297 102 V C -0.078 176.123 176.094 0.179 0.000 1.027 102 V CA -1.105 61.248 62.300 0.089 0.000 0.855 102 V CB 1.347 33.254 31.823 0.141 0.000 0.995 102 V HN 1.072 nan 8.190 nan 0.000 0.424 103 C N 5.222 124.711 119.300 0.314 0.000 2.633 103 C HA 0.399 4.859 4.460 -0.000 0.000 0.345 103 C C 1.652 176.771 174.990 0.216 0.000 1.384 103 C CA -0.184 59.032 59.018 0.329 0.000 2.418 103 C CB 0.271 28.219 27.740 0.347 0.000 2.425 103 C HN 0.935 nan 8.230 nan 0.000 0.705 104 L N 1.785 123.113 121.223 0.176 0.000 2.575 104 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 104 L C 2.235 179.167 176.870 0.103 0.000 1.075 104 L CA 0.659 55.575 54.840 0.126 0.000 0.867 104 L CB -0.088 42.036 42.059 0.107 0.000 1.097 104 L HN 0.870 nan 8.230 nan 0.000 0.485 105 S N -0.814 114.951 115.700 0.109 0.000 2.505 105 S HA -0.020 4.450 4.470 -0.000 0.000 0.216 105 S C 1.280 175.932 174.600 0.087 0.000 1.018 105 S CA 0.086 58.338 58.200 0.087 0.000 0.911 105 S CB 0.055 63.302 63.200 0.078 0.000 0.818 105 S HN 0.597 nan 8.310 nan 0.000 0.497 106 c N 0.631 119.301 118.600 0.117 0.000 3.115 106 c HA 0.606 5.176 4.570 -0.000 0.000 0.277 106 c C 1.079 175.258 174.090 0.148 0.000 1.460 106 c CA -0.611 55.784 56.329 0.110 0.000 1.789 106 c CB -1.250 41.325 42.510 0.107 0.000 2.674 106 c HN 0.339 nan 8.230 nan 0.000 0.582 107 S N 1.852 117.642 115.700 0.151 0.000 3.262 107 S HA -0.291 4.179 4.470 -0.000 0.000 0.367 107 S C 0.234 174.973 174.600 0.231 0.000 0.914 107 S CA 0.789 59.084 58.200 0.160 0.000 1.249 107 S CB -1.717 61.547 63.200 0.106 0.000 0.872 107 S HN 0.937 nan 8.310 nan 0.000 0.467 108 H N 0.635 119.806 119.070 0.167 0.000 2.764 108 H HA 0.552 5.108 4.556 -0.000 0.000 0.341 108 H C -0.209 175.310 175.328 0.317 0.000 1.072 108 H CA -0.064 56.104 56.048 0.201 0.000 1.444 108 H CB 0.266 30.125 29.762 0.162 0.000 1.458 108 H HN 0.366 nan 8.280 nan 0.000 0.572 109 I N 7.105 127.750 120.570 0.125 0.000 2.499 109 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 109 I C -0.796 175.389 176.117 0.113 0.000 1.048 109 I CA -0.547 60.824 61.300 0.117 0.000 1.062 109 I CB 1.080 39.187 38.000 0.180 0.000 1.238 109 I HN 0.494 nan 8.210 nan 0.000 0.426 110 F N 2.436 122.344 119.950 -0.069 0.000 2.650 110 F HA 0.926 5.453 4.527 0.000 0.000 0.320 110 F C -0.607 175.234 175.800 0.068 0.000 1.091 110 F CA -0.606 57.343 58.000 -0.084 0.000 0.962 110 F CB 1.882 40.681 39.000 -0.336 0.000 1.363 110 F HN 0.281 nan 8.300 nan 0.000 0.482 111 T N 0.064 114.790 114.554 0.285 0.000 2.906 111 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 111 T C 0.358 175.071 174.700 0.022 0.000 1.075 111 T CA 0.018 62.177 62.100 0.098 0.000 1.005 111 T CB 1.718 70.576 68.868 -0.017 0.000 1.136 111 T HN 0.895 nan 8.240 nan 0.000 0.498 112 S N 0.561 116.253 115.700 -0.013 0.000 2.528 112 S HA 0.059 4.529 4.470 -0.000 0.000 0.219 112 S C 0.434 174.993 174.600 -0.069 0.000 0.985 112 S CA 0.112 58.300 58.200 -0.021 0.000 0.914 112 S CB 0.002 63.201 63.200 -0.002 0.000 0.776 112 S HN 0.649 nan 8.310 nan 0.000 0.526 113 D N 1.255 121.605 120.400 -0.084 0.000 2.277 113 D HA 0.274 4.914 4.640 -0.000 0.000 0.249 113 D C 0.604 176.877 176.300 -0.045 0.000 1.134 113 D CA -0.070 53.886 54.000 -0.074 0.000 0.863 113 D CB 1.587 42.327 40.800 -0.099 0.000 1.143 113 D HN 0.370 nan 8.370 nan 0.000 0.458 114 Q N 2.336 122.114 119.800 -0.037 0.000 2.390 114 Q HA 0.084 4.424 4.340 -0.000 0.000 0.216 114 Q C 0.966 176.956 176.000 -0.016 0.000 0.916 114 Q CA 0.279 56.066 55.803 -0.026 0.000 0.911 114 Q CB 0.622 29.343 28.738 -0.028 0.000 1.035 114 Q HN 0.331 nan 8.270 nan 0.000 0.541 115 K N 1.130 121.521 120.400 -0.016 0.000 2.981 115 K HA 0.054 4.374 4.320 -0.000 0.000 0.308 115 K C -0.010 176.587 176.600 -0.004 0.000 1.089 115 K CA -0.264 56.018 56.287 -0.008 0.000 1.362 115 K CB -0.032 32.463 32.500 -0.009 0.000 1.631 115 K HN 0.062 nan 8.250 nan 0.000 0.547 116 N N 2.910 121.609 118.700 -0.000 0.000 1.614 116 N HA -0.185 4.555 4.740 -0.000 0.000 0.364 116 N C -0.815 174.705 175.510 0.017 0.000 1.227 116 N CA 1.101 54.158 53.050 0.011 0.000 0.769 116 N CB -0.167 38.333 38.487 0.021 0.000 0.982 116 N HN 0.276 nan 8.380 nan 0.000 0.526 117 K N 3.094 123.509 120.400 0.024 0.000 2.270 117 K HA 0.281 4.601 4.320 -0.000 0.000 0.276 117 K C 0.341 176.971 176.600 0.050 0.000 1.023 117 K CA -0.129 56.177 56.287 0.032 0.000 0.955 117 K CB 1.123 33.640 32.500 0.028 0.000 0.975 117 K HN 0.423 nan 8.250 nan 0.000 0.471 118 R N 1.833 122.372 120.500 0.064 0.000 2.515 118 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 118 R C -0.117 176.238 176.300 0.092 0.000 1.046 118 R CA -0.506 55.645 56.100 0.085 0.000 0.914 118 R CB 1.717 32.089 30.300 0.122 0.000 1.191 118 R HN 0.580 nan 8.270 nan 0.000 0.435 119 T N 1.436 116.038 114.554 0.080 0.000 3.014 119 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 119 T C 0.002 174.758 174.700 0.093 0.000 1.060 119 T CA 0.543 62.696 62.100 0.088 0.000 1.040 119 T CB 0.368 69.282 68.868 0.077 0.000 0.971 119 T HN 0.596 nan 8.240 nan 0.000 0.497 120 Q N 0.000 119.850 119.800 0.084 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 120 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481