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 2c8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 2 V N 2.709 122.629 119.914 0.010 0.000 2.333 2 V HA 0.450 4.564 4.120 -0.011 0.000 0.274 2 V C -0.631 175.501 176.094 0.063 0.000 1.028 2 V CA -0.424 61.941 62.300 0.109 0.000 0.851 2 V CB 0.012 31.896 31.823 0.102 0.000 1.000 2 V HN 0.617 nan 8.190 nan 0.000 0.456 3 F N 2.568 122.554 119.950 0.060 0.000 2.418 3 F HA 0.546 5.076 4.527 0.004 0.000 0.341 3 F C 1.383 177.156 175.800 -0.045 0.000 1.120 3 F CA 0.410 58.389 58.000 -0.035 0.000 1.232 3 F CB 0.884 39.799 39.000 -0.142 0.000 1.175 3 F HN 0.575 nan 8.300 nan 0.000 0.569 4 G N 2.030 110.885 108.800 0.091 0.000 2.569 4 G HA2 0.128 4.081 3.960 -0.011 0.000 0.249 4 G HA3 0.128 4.081 3.960 -0.011 0.000 0.249 4 G C 0.824 175.616 174.900 -0.179 0.000 1.216 4 G CA -0.525 44.592 45.100 0.030 0.000 0.845 4 G HN 0.816 nan 8.290 nan 0.000 0.568 5 R N 0.092 120.490 120.500 -0.170 0.000 2.097 5 R HA -0.155 4.179 4.340 -0.011 0.000 0.236 5 R C 2.398 178.585 176.300 -0.189 0.000 1.135 5 R CA 2.304 58.225 56.100 -0.299 0.000 0.934 5 R CB -0.676 29.703 30.300 0.131 0.000 0.846 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.455 119.025 118.600 -0.051 0.000 2.450 6 c HA -0.009 4.554 4.570 -0.011 0.000 0.279 6 c C 2.529 176.607 174.090 -0.020 0.000 1.335 6 c CA 0.593 56.910 56.329 -0.020 0.000 1.749 6 c CB -0.755 41.760 42.510 0.010 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.634 120.835 120.200 0.002 0.000 2.077 7 E HA -0.243 4.100 4.350 -0.011 0.000 0.193 7 E C 2.034 178.698 176.600 0.107 0.000 0.989 7 E CA 1.142 57.594 56.400 0.088 0.000 0.800 7 E CB -0.155 29.626 29.700 0.136 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.730 121.918 121.223 -0.057 0.000 2.072 8 L HA -0.015 4.319 4.340 -0.011 0.000 0.205 8 L C 2.264 178.973 176.870 -0.269 0.000 1.079 8 L CA 1.970 56.582 54.840 -0.380 0.000 0.752 8 L CB -0.691 40.962 42.059 -0.676 0.000 0.906 8 L HN 0.163 nan 8.230 nan 0.000 0.436 9 A N -0.278 122.438 122.820 -0.172 0.000 1.892 9 A HA -0.203 4.110 4.320 -0.011 0.000 0.218 9 A C 2.466 180.018 177.584 -0.053 0.000 1.188 9 A CA 2.159 54.148 52.037 -0.080 0.000 0.631 9 A CB -1.268 17.722 19.000 -0.016 0.000 0.822 9 A HN 0.566 nan 8.150 nan 0.000 0.447 10 A N -0.332 122.470 122.820 -0.031 0.000 1.902 10 A HA 0.154 4.467 4.320 -0.011 0.000 0.217 10 A C 2.530 180.114 177.584 0.000 0.000 1.181 10 A CA 2.236 54.270 52.037 -0.005 0.000 0.623 10 A CB -1.067 17.942 19.000 0.016 0.000 0.818 10 A HN 1.124 nan 8.150 nan 0.000 0.443 11 A N -0.686 122.134 122.820 0.001 0.000 1.902 11 A HA -0.116 4.197 4.320 -0.011 0.000 0.217 11 A C 2.263 179.864 177.584 0.028 0.000 1.181 11 A CA 1.818 53.884 52.037 0.049 0.000 0.623 11 A CB -0.535 18.468 19.000 0.005 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.947 118.580 119.600 -0.122 0.000 2.159 12 M HA -0.153 4.320 4.480 -0.011 0.000 0.263 12 M C 2.279 178.512 176.300 -0.111 0.000 1.063 12 M CA 1.974 57.170 55.300 -0.173 0.000 1.110 12 M CB -0.240 32.224 32.600 -0.227 0.000 1.374 12 M HN 0.476 nan 8.290 nan 0.000 0.411 13 K N 0.784 121.147 120.400 -0.062 0.000 2.057 13 K HA -0.188 4.126 4.320 -0.011 0.000 0.206 13 K C 2.121 178.695 176.600 -0.043 0.000 1.050 13 K CA 1.365 57.628 56.287 -0.041 0.000 0.935 13 K CB -0.118 32.373 32.500 -0.015 0.000 0.715 13 K HN 0.291 nan 8.250 nan 0.000 0.439 14 R N -0.377 120.100 120.500 -0.038 0.000 2.120 14 R HA -0.149 4.184 4.340 -0.011 0.000 0.234 14 R C 1.073 177.259 176.300 -0.190 0.000 1.123 14 R CA 1.614 57.655 56.100 -0.099 0.000 0.975 14 R CB -0.441 29.800 30.300 -0.098 0.000 0.866 14 R HN 0.402 nan 8.270 nan 0.000 0.446 15 H N -0.530 118.467 119.070 -0.121 0.000 2.533 15 H HA 0.142 4.691 4.556 -0.013 0.000 0.271 15 H C 0.618 175.836 175.328 -0.184 0.000 1.000 15 H CA 0.693 56.651 56.048 -0.150 0.000 1.149 15 H CB 0.847 30.498 29.762 -0.185 0.000 1.375 15 H HN 0.661 nan 8.280 nan 0.000 0.582 16 G N 1.220 109.974 108.800 -0.076 0.000 2.132 16 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.234 16 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.234 16 G C 0.867 175.700 174.900 -0.112 0.000 0.989 16 G CA 0.269 45.328 45.100 -0.068 0.000 0.676 16 G HN 0.326 nan 8.290 nan 0.000 0.522 17 L N 0.954 122.029 121.223 -0.246 0.000 2.446 17 L HA 0.332 4.666 4.340 -0.011 0.000 0.219 17 L C 1.200 177.957 176.870 -0.189 0.000 1.116 17 L CA 0.666 55.221 54.840 -0.475 0.000 0.844 17 L CB -0.058 41.454 42.059 -0.912 0.000 0.970 17 L HN 0.304 nan 8.230 nan 0.000 0.457 18 D N 0.559 120.940 120.400 -0.032 0.000 2.412 18 D HA -0.072 4.561 4.640 -0.011 0.000 0.257 18 D C 0.865 177.262 176.300 0.161 0.000 1.217 18 D CA 0.604 54.664 54.000 0.100 0.000 0.897 18 D CB -0.207 40.631 40.800 0.063 0.000 1.132 18 D HN 0.297 nan 8.370 nan 0.000 0.493 19 N N 2.508 121.360 118.700 0.254 0.000 2.800 19 N HA -0.315 4.418 4.740 -0.011 0.000 0.250 19 N C -0.800 174.851 175.510 0.235 0.000 1.078 19 N CA 0.031 53.211 53.050 0.218 0.000 0.804 19 N CB -1.051 37.501 38.487 0.109 0.000 1.135 19 N HN 0.498 nan 8.380 nan 0.000 0.565 20 Y N 1.852 122.284 120.300 0.221 0.000 2.632 20 Y HA 0.016 4.560 4.550 -0.010 0.000 0.329 20 Y C 1.182 177.280 175.900 0.331 0.000 1.174 20 Y CA 0.670 58.882 58.100 0.188 0.000 1.469 20 Y CB 0.390 38.875 38.460 0.042 0.000 1.242 20 Y HN 0.072 nan 8.280 nan 0.000 0.540 21 R N 3.850 124.204 120.500 -0.243 0.000 3.741 21 R HA -0.226 4.107 4.340 -0.011 0.000 0.292 21 R C 0.993 177.306 176.300 0.022 0.000 1.176 21 R CA 1.041 57.119 56.100 -0.036 0.000 0.794 21 R CB -2.169 28.251 30.300 0.199 0.000 1.213 21 R HN 1.412 nan 8.270 nan 0.000 0.494 22 G N -1.336 107.455 108.800 -0.016 0.000 2.159 22 G HA2 -0.367 3.586 3.960 -0.011 0.000 0.256 22 G HA3 -0.367 3.586 3.960 -0.011 0.000 0.256 22 G C -0.217 174.565 174.900 -0.196 0.000 0.977 22 G CA 0.494 45.520 45.100 -0.123 0.000 0.652 22 G HN 0.392 nan 8.290 nan 0.000 0.531 23 Y N 2.338 122.706 120.300 0.115 0.000 2.404 23 Y HA 0.509 5.052 4.550 -0.011 0.000 0.344 23 Y C 1.293 177.306 175.900 0.189 0.000 0.970 23 Y CA -0.208 57.920 58.100 0.045 0.000 1.180 23 Y CB 1.044 39.356 38.460 -0.245 0.000 1.138 23 Y HN 0.385 nan 8.280 nan 0.000 0.510 24 S N 2.510 118.346 115.700 0.227 0.000 2.576 24 S HA -0.045 4.418 4.470 -0.011 0.000 0.272 24 S C 1.206 176.002 174.600 0.326 0.000 1.352 24 S CA -0.733 57.608 58.200 0.235 0.000 1.021 24 S CB 0.717 64.013 63.200 0.160 0.000 0.887 24 S HN 0.761 nan 8.310 nan 0.000 0.542 25 L N 2.977 124.378 121.223 0.297 0.000 2.081 25 L HA 0.029 4.362 4.340 -0.011 0.000 0.212 25 L C 2.456 179.482 176.870 0.261 0.000 1.080 25 L CA 2.490 57.510 54.840 0.300 0.000 0.754 25 L CB -1.559 40.600 42.059 0.168 0.000 0.893 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.041 107.895 108.800 0.226 0.000 2.450 26 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.220 26 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.220 26 G C 1.500 176.515 174.900 0.192 0.000 1.130 26 G CA 0.804 46.056 45.100 0.253 0.000 0.760 26 G HN 0.483 nan 8.290 nan 0.000 0.557 27 N N 0.240 119.030 118.700 0.151 0.000 2.084 27 N HA -0.122 4.611 4.740 -0.011 0.000 0.190 27 N C 2.009 177.412 175.510 -0.178 0.000 1.030 27 N CA 1.283 54.371 53.050 0.063 0.000 0.849 27 N CB -0.302 38.183 38.487 -0.003 0.000 1.012 27 N HN 0.590 nan 8.380 nan 0.000 0.423 28 W N 1.228 122.470 121.300 -0.096 0.000 2.381 28 W HA -0.060 4.593 4.660 -0.011 0.000 0.301 28 W C 2.387 178.763 176.519 -0.238 0.000 1.205 28 W CA 0.145 57.340 57.345 -0.250 0.000 1.285 28 W CB -0.708 28.615 29.460 -0.229 0.000 1.133 28 W HN -0.185 nan 8.180 nan 0.000 0.521 29 V N -0.427 119.518 119.914 0.052 0.000 2.307 29 V HA -0.337 3.776 4.120 -0.011 0.000 0.245 29 V C 2.200 178.101 176.094 -0.322 0.000 1.045 29 V CA 1.720 63.996 62.300 -0.040 0.000 1.024 29 V CB -1.294 30.565 31.823 0.060 0.000 0.651 29 V HN 0.425 nan 8.190 nan 0.000 0.449 30 c N 0.486 118.731 118.600 -0.592 0.000 2.413 30 c HA -0.165 4.398 4.570 -0.011 0.000 0.276 30 c C 3.102 176.870 174.090 -0.536 0.000 1.236 30 c CA 1.053 56.754 56.329 -1.048 0.000 1.735 30 c CB -1.231 40.925 42.510 -0.590 0.000 2.031 30 c HN 0.590 nan 8.230 nan 0.000 0.474 31 A N 0.260 122.942 122.820 -0.230 0.000 1.877 31 A HA 0.080 4.393 4.320 -0.011 0.000 0.216 31 A C 2.480 179.937 177.584 -0.212 0.000 1.186 31 A CA 2.345 54.289 52.037 -0.154 0.000 0.620 31 A CB -1.213 17.577 19.000 -0.350 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.443 32 A N -0.122 122.571 122.820 -0.211 0.000 1.933 32 A HA -0.148 4.165 4.320 -0.011 0.000 0.218 32 A C 2.052 179.481 177.584 -0.258 0.000 1.175 32 A CA 2.370 54.339 52.037 -0.114 0.000 0.628 32 A CB -0.429 18.591 19.000 0.034 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 K N -0.603 119.441 120.400 -0.592 0.000 2.009 33 K HA -0.141 4.172 4.320 -0.011 0.000 0.210 33 K C 1.281 177.395 176.600 -0.810 0.000 1.049 33 K CA 2.045 57.591 56.287 -1.235 0.000 0.929 33 K CB -0.583 30.878 32.500 -1.732 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 1.029 120.781 119.950 -0.331 0.000 2.569 34 F HA 0.142 4.663 4.527 -0.009 0.000 0.295 34 F C 2.090 177.828 175.800 -0.104 0.000 1.115 34 F CA 0.485 58.375 58.000 -0.183 0.000 1.450 34 F CB -0.150 38.771 39.000 -0.131 0.000 1.107 34 F HN 0.061 nan 8.300 nan 0.000 0.563 35 E N -0.078 120.149 120.200 0.046 0.000 2.072 35 E HA -0.091 4.253 4.350 -0.011 0.000 0.190 35 E C 1.970 178.588 176.600 0.031 0.000 0.982 35 E CA 1.738 58.181 56.400 0.070 0.000 0.803 35 E CB -0.342 29.410 29.700 0.086 0.000 0.755 35 E HN 0.412 nan 8.360 nan 0.000 0.453 36 S N -0.925 114.756 115.700 -0.031 0.000 2.787 36 S HA 0.093 4.557 4.470 -0.011 0.000 0.255 36 S C 0.504 175.068 174.600 -0.060 0.000 1.051 36 S CA 0.150 58.343 58.200 -0.012 0.000 1.124 36 S CB 0.225 63.447 63.200 0.036 0.000 1.104 36 S HN 0.054 nan 8.310 nan 0.000 0.623 37 N N 1.253 119.826 118.700 -0.211 0.000 2.708 37 N HA -0.228 4.505 4.740 -0.011 0.000 0.249 37 N C -0.452 174.931 175.510 -0.211 0.000 1.097 37 N CA 0.969 53.809 53.050 -0.350 0.000 0.710 37 N CB -2.256 36.137 38.487 -0.157 0.000 1.032 37 N HN 0.599 nan 8.380 nan 0.000 0.551 38 F N -3.933 116.003 119.950 -0.024 0.000 2.884 38 F HA -0.253 4.267 4.527 -0.012 0.000 0.294 38 F C 0.770 176.640 175.800 0.115 0.000 0.723 38 F CA 0.567 58.583 58.000 0.027 0.000 1.294 38 F CB -2.128 36.913 39.000 0.069 0.000 1.551 38 F HN 0.370 nan 8.300 nan 0.000 0.363 39 N N 1.081 119.912 118.700 0.219 0.000 2.439 39 N HA 0.257 4.991 4.740 -0.011 0.000 0.249 39 N C 1.264 176.869 175.510 0.159 0.000 1.003 39 N CA 0.722 53.877 53.050 0.175 0.000 0.942 39 N CB 1.212 39.762 38.487 0.105 0.000 1.115 39 N HN 0.250 nan 8.380 nan 0.000 0.505 40 T N 0.868 115.537 114.554 0.192 0.000 2.929 40 T HA -0.149 4.194 4.350 -0.011 0.000 0.271 40 T C 0.987 175.760 174.700 0.122 0.000 1.085 40 T CA 1.266 63.461 62.100 0.159 0.000 1.125 40 T CB -0.062 68.916 68.868 0.183 0.000 0.874 40 T HN 0.579 nan 8.240 nan 0.000 0.494 41 Q N 0.804 120.668 119.800 0.106 0.000 2.360 41 Q HA 0.464 4.797 4.340 -0.011 0.000 0.202 41 Q C 0.803 176.852 176.000 0.081 0.000 0.915 41 Q CA -0.171 55.688 55.803 0.093 0.000 0.943 41 Q CB 0.149 28.930 28.738 0.072 0.000 1.064 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.908 124.773 122.820 0.075 0.000 2.546 42 A HA 0.230 4.543 4.320 -0.011 0.000 0.243 42 A C 0.447 178.042 177.584 0.018 0.000 1.063 42 A CA 0.360 52.424 52.037 0.046 0.000 0.757 42 A CB 0.045 19.073 19.000 0.047 0.000 0.991 42 A HN 0.238 nan 8.150 nan 0.000 0.503 43 T N 0.547 115.079 114.554 -0.037 0.000 2.906 43 T HA 0.721 5.065 4.350 -0.011 0.000 0.295 43 T C -0.903 173.718 174.700 -0.132 0.000 1.061 43 T CA -1.082 60.923 62.100 -0.159 0.000 1.000 43 T CB 1.624 70.371 68.868 -0.201 0.000 1.103 43 T HN 0.574 nan 8.240 nan 0.000 0.486 44 N N 0.875 119.466 118.700 -0.180 0.000 2.455 44 N HA 0.345 5.078 4.740 -0.011 0.000 0.285 44 N C -1.365 174.073 175.510 -0.120 0.000 1.080 44 N CA -0.723 52.264 53.050 -0.105 0.000 0.932 44 N CB 2.944 41.402 38.487 -0.048 0.000 1.610 44 N HN 0.605 nan 8.380 nan 0.000 0.493 45 R N 1.267 121.717 120.500 -0.083 0.000 2.340 45 R HA 0.275 4.608 4.340 -0.011 0.000 0.300 45 R C -0.364 175.916 176.300 -0.034 0.000 1.069 45 R CA -0.068 55.994 56.100 -0.063 0.000 0.984 45 R CB 0.182 30.456 30.300 -0.044 0.000 1.003 45 R HN 0.533 nan 8.270 nan 0.000 0.459 46 N N 0.386 119.072 118.700 -0.023 0.000 2.493 46 N HA 0.085 4.818 4.740 -0.011 0.000 0.275 46 N C 0.705 176.210 175.510 -0.007 0.000 1.186 46 N CA -0.047 52.999 53.050 -0.007 0.000 0.978 46 N CB 1.266 39.756 38.487 0.005 0.000 1.184 46 N HN 0.728 nan 8.380 nan 0.000 0.487 47 T N -2.347 112.206 114.554 -0.003 0.000 2.803 47 T HA -0.233 4.111 4.350 -0.011 0.000 0.269 47 T C 1.126 175.821 174.700 -0.009 0.000 1.052 47 T CA 1.477 63.574 62.100 -0.005 0.000 1.136 47 T CB -0.346 68.522 68.868 -0.001 0.000 0.864 47 T HN 0.703 nan 8.240 nan 0.000 0.467 48 D N 1.139 121.532 120.400 -0.011 0.000 2.349 48 D HA 0.208 4.841 4.640 -0.011 0.000 0.224 48 D C 1.686 177.971 176.300 -0.026 0.000 1.029 48 D CA 0.712 54.700 54.000 -0.020 0.000 0.879 48 D CB -0.716 40.068 40.800 -0.025 0.000 0.906 48 D HN 0.656 nan 8.370 nan 0.000 0.528 49 G N 0.036 108.825 108.800 -0.019 0.000 2.213 49 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.236 49 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.236 49 G C 0.469 175.362 174.900 -0.011 0.000 0.991 49 G CA 0.377 45.467 45.100 -0.017 0.000 0.629 49 G HN 0.816 nan 8.290 nan 0.000 0.517 50 S N -0.239 115.452 115.700 -0.014 0.000 2.608 50 S HA 0.698 5.161 4.470 -0.011 0.000 0.261 50 S C 0.043 174.651 174.600 0.013 0.000 1.314 50 S CA 0.832 59.036 58.200 0.007 0.000 0.992 50 S CB 1.853 65.051 63.200 -0.004 0.000 0.935 50 S HN 0.757 nan 8.310 nan 0.000 0.564 51 T N 1.251 115.833 114.554 0.047 0.000 2.893 51 T HA 0.491 4.834 4.350 -0.011 0.000 0.293 51 T C -1.620 173.015 174.700 -0.107 0.000 1.027 51 T CA -0.686 61.353 62.100 -0.102 0.000 0.988 51 T CB 1.495 70.227 68.868 -0.227 0.000 1.043 51 T HN 0.619 nan 8.240 nan 0.000 0.461 52 D N 1.308 121.578 120.400 -0.216 0.000 2.168 52 D HA 0.493 5.126 4.640 -0.011 0.000 0.246 52 D C -0.999 175.145 176.300 -0.260 0.000 1.050 52 D CA 0.014 53.974 54.000 -0.067 0.000 0.857 52 D CB 0.969 41.778 40.800 0.016 0.000 1.169 52 D HN 0.425 nan 8.370 nan 0.000 0.453 53 Y N 0.315 120.674 120.300 0.098 0.000 2.406 53 Y HA 0.536 5.078 4.550 -0.013 0.000 0.340 53 Y C 1.017 176.968 175.900 0.085 0.000 0.975 53 Y CA -0.520 57.629 58.100 0.083 0.000 1.056 53 Y CB 2.260 40.765 38.460 0.076 0.000 1.210 53 Y HN 0.632 nan 8.280 nan 0.000 0.448 54 G N 1.655 110.580 108.800 0.209 0.000 2.660 54 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.215 54 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.215 54 G C 0.694 175.662 174.900 0.113 0.000 1.345 54 G CA -0.204 44.987 45.100 0.153 0.000 0.877 54 G HN 1.110 nan 8.290 nan 0.000 0.549 55 I N -2.029 118.588 120.570 0.078 0.000 2.454 55 I HA 0.134 4.298 4.170 -0.011 0.000 0.254 55 I C 1.982 178.119 176.117 0.034 0.000 1.156 55 I CA 1.745 63.074 61.300 0.048 0.000 1.433 55 I CB -0.277 37.712 38.000 -0.018 0.000 1.082 55 I HN 0.294 nan 8.210 nan 0.000 0.432 56 L N 0.829 122.093 121.223 0.069 0.000 2.857 56 L HA 0.252 4.585 4.340 -0.011 0.000 0.249 56 L C 0.070 177.145 176.870 0.341 0.000 1.172 56 L CA -0.141 54.773 54.840 0.122 0.000 0.980 56 L CB 0.067 42.166 42.059 0.067 0.000 1.299 56 L HN 0.230 nan 8.230 nan 0.000 0.535 57 Q N 1.014 120.954 119.800 0.233 0.000 2.452 57 Q HA -0.181 4.152 4.340 -0.011 0.000 0.318 57 Q C -0.167 175.987 176.000 0.258 0.000 1.386 57 Q CA 0.954 56.889 55.803 0.221 0.000 0.872 57 Q CB -1.668 27.183 28.738 0.189 0.000 1.151 57 Q HN 0.502 nan 8.270 nan 0.000 0.417 58 I N 1.112 121.847 120.570 0.274 0.000 2.496 58 I HA 0.062 4.225 4.170 -0.011 0.000 0.285 58 I C 1.088 177.408 176.117 0.339 0.000 1.080 58 I CA -0.143 61.306 61.300 0.248 0.000 1.404 58 I CB 0.587 38.704 38.000 0.196 0.000 1.403 58 I HN 0.079 nan 8.210 nan 0.000 0.539 59 N N 3.646 122.576 118.700 0.384 0.000 2.455 59 N HA 0.070 4.803 4.740 -0.011 0.000 0.280 59 N C 0.875 176.600 175.510 0.360 0.000 1.055 59 N CA -0.209 53.054 53.050 0.355 0.000 0.961 59 N CB 1.492 40.170 38.487 0.318 0.000 1.121 59 N HN 0.617 nan 8.380 nan 0.000 0.476 60 S N 2.979 118.850 115.700 0.286 0.000 2.507 60 S HA -0.116 4.347 4.470 -0.011 0.000 0.235 60 S C 1.708 176.309 174.600 0.001 0.000 0.988 60 S CA 0.380 58.685 58.200 0.175 0.000 0.944 60 S CB 0.008 63.342 63.200 0.224 0.000 0.762 60 S HN 0.611 nan 8.310 nan 0.000 0.526 61 R N 0.488 120.950 120.500 -0.063 0.000 2.096 61 R HA 0.002 4.335 4.340 -0.011 0.000 0.235 61 R C 1.117 177.014 176.300 -0.671 0.000 1.127 61 R CA 1.820 57.707 56.100 -0.354 0.000 0.968 61 R CB -0.575 29.522 30.300 -0.338 0.000 0.861 61 R HN 0.675 nan 8.270 nan 0.000 0.440 62 W N -3.512 117.577 121.300 -0.352 0.000 3.097 62 W HA 0.245 4.897 4.660 -0.012 0.000 0.245 62 W C 1.174 177.259 176.519 -0.723 0.000 1.120 62 W CA -0.606 56.283 57.345 -0.760 0.000 1.468 62 W CB -0.041 28.543 29.460 -1.461 0.000 0.851 62 W HN -0.018 nan 8.180 nan 0.000 0.692 63 W N -0.261 121.160 121.300 0.202 0.000 2.842 63 W HA 0.264 4.918 4.660 -0.011 0.000 0.267 63 W C 0.708 177.264 176.519 0.061 0.000 1.219 63 W CA 0.018 57.439 57.345 0.127 0.000 1.458 63 W CB -0.006 29.516 29.460 0.104 0.000 1.006 63 W HN -0.314 nan 8.180 nan 0.000 0.603 64 c N -0.673 118.048 118.600 0.201 0.000 3.171 64 c HA 0.662 5.225 4.570 -0.011 0.000 0.308 64 c C -0.630 173.460 174.090 -0.000 0.000 1.334 64 c CA -1.350 55.024 56.329 0.076 0.000 1.473 64 c CB 0.961 43.481 42.510 0.018 0.000 1.866 64 c HN 0.155 nan 8.230 nan 0.000 0.465 65 N N 0.894 119.570 118.700 -0.039 0.000 2.422 65 N HA 0.474 5.207 4.740 -0.011 0.000 0.266 65 N C 0.133 175.589 175.510 -0.090 0.000 1.007 65 N CA -0.025 52.993 53.050 -0.052 0.000 0.941 65 N CB 1.015 39.479 38.487 -0.038 0.000 1.115 65 N HN 0.862 nan 8.380 nan 0.000 0.492 66 D N 2.083 122.447 120.400 -0.060 0.000 2.469 66 D HA 0.190 4.823 4.640 -0.011 0.000 0.213 66 D C 1.077 177.375 176.300 -0.003 0.000 1.135 66 D CA 0.202 54.176 54.000 -0.044 0.000 0.834 66 D CB -0.340 40.475 40.800 0.026 0.000 1.009 66 D HN 0.677 nan 8.370 nan 0.000 0.507 67 G N 2.031 110.823 108.800 -0.013 0.000 2.189 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G C 0.818 175.716 174.900 -0.003 0.000 0.975 67 G CA 0.582 45.676 45.100 -0.010 0.000 0.644 67 G HN 0.683 nan 8.290 nan 0.000 0.537 68 R N -1.205 119.299 120.500 0.007 0.000 2.615 68 R HA 0.436 4.769 4.340 -0.011 0.000 0.448 68 R C -0.378 175.922 176.300 0.001 0.000 1.009 68 R CA 0.212 56.317 56.100 0.008 0.000 1.111 68 R CB -0.060 30.255 30.300 0.025 0.000 1.461 68 R HN 0.138 nan 8.270 nan 0.000 0.587 69 T N 2.519 117.063 114.554 -0.017 0.000 3.155 69 T HA 0.341 4.684 4.350 -0.011 0.000 0.384 69 T C -2.649 172.006 174.700 -0.075 0.000 1.351 69 T CA -1.523 60.552 62.100 -0.041 0.000 1.198 69 T CB 1.524 70.368 68.868 -0.040 0.000 1.106 69 T HN 0.016 nan 8.240 nan 0.000 0.564 70 P HA 0.230 nan 4.420 nan 0.000 0.262 70 P C 1.168 178.399 177.300 -0.115 0.000 1.182 70 P CA 1.044 64.097 63.100 -0.078 0.000 0.761 70 P CB 0.300 31.964 31.700 -0.060 0.000 0.795 71 G N 1.876 110.605 108.800 -0.119 0.000 2.179 71 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.260 71 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.260 71 G C 0.464 175.224 174.900 -0.233 0.000 0.977 71 G CA 0.338 45.347 45.100 -0.151 0.000 0.641 71 G HN 0.803 nan 8.290 nan 0.000 0.533 72 S N -0.246 115.312 115.700 -0.237 0.000 2.634 72 S HA 0.815 5.278 4.470 -0.011 0.000 0.261 72 S C 0.632 175.067 174.600 -0.275 0.000 1.271 72 S CA -0.346 57.653 58.200 -0.334 0.000 0.985 72 S CB 1.735 64.782 63.200 -0.256 0.000 0.968 72 S HN 0.497 nan 8.310 nan 0.000 0.568 73 R N 0.432 120.746 120.500 -0.311 0.000 2.893 73 R HA 0.493 4.826 4.340 -0.011 0.000 0.245 73 R C -0.769 175.474 176.300 -0.096 0.000 1.192 73 R CA -0.829 55.178 56.100 -0.156 0.000 1.077 73 R CB 0.205 30.460 30.300 -0.075 0.000 1.253 73 R HN 0.799 nan 8.270 nan 0.000 0.505 74 N N 0.968 119.648 118.700 -0.032 0.000 2.703 74 N HA 0.167 4.900 4.740 -0.011 0.000 0.283 74 N C 0.218 175.765 175.510 0.063 0.000 1.851 74 N CA -0.007 53.053 53.050 0.017 0.000 0.826 74 N CB 0.072 38.563 38.487 0.006 0.000 1.239 74 N HN 0.516 nan 8.380 nan 0.000 0.495 75 L N -0.658 120.617 121.223 0.086 0.000 2.275 75 L HA -0.020 4.313 4.340 -0.011 0.000 0.215 75 L C 1.410 178.419 176.870 0.231 0.000 1.119 75 L CA 0.785 55.709 54.840 0.140 0.000 0.790 75 L CB -0.116 41.987 42.059 0.074 0.000 0.919 75 L HN 0.443 nan 8.230 nan 0.000 0.443 76 c N -0.010 118.757 118.600 0.279 0.000 2.626 76 c HA 0.088 4.651 4.570 -0.011 0.000 0.266 76 c C 0.977 175.132 174.090 0.108 0.000 1.317 76 c CA -0.345 56.103 56.329 0.199 0.000 1.716 76 c CB -1.827 40.806 42.510 0.205 0.000 1.819 76 c HN 0.656 nan 8.230 nan 0.000 0.578 77 N N 0.914 119.668 118.700 0.090 0.000 2.714 77 N HA -0.182 4.552 4.740 -0.011 0.000 0.253 77 N C -0.654 174.875 175.510 0.032 0.000 1.024 77 N CA 0.888 53.968 53.050 0.050 0.000 0.726 77 N CB -1.277 37.236 38.487 0.043 0.000 0.908 77 N HN 0.783 nan 8.380 nan 0.000 0.542 78 I N -4.881 115.706 120.570 0.028 0.000 2.894 78 I HA 0.695 4.858 4.170 -0.011 0.000 0.302 78 I C -2.725 173.378 176.117 -0.024 0.000 1.188 78 I CA -2.629 58.674 61.300 0.004 0.000 1.014 78 I CB 2.595 40.598 38.000 0.006 0.000 1.242 78 I HN -0.301 nan 8.210 nan 0.000 0.430 79 P HA 0.145 nan 4.420 nan 0.000 0.271 79 P C 0.499 177.710 177.300 -0.148 0.000 1.216 79 P CA -0.175 62.874 63.100 -0.084 0.000 0.776 79 P CB 1.186 32.847 31.700 -0.066 0.000 0.881 80 c N 1.742 120.174 118.600 -0.280 0.000 2.410 80 c HA -0.139 4.424 4.570 -0.011 0.000 0.281 80 c C 2.951 176.764 174.090 -0.462 0.000 1.318 80 c CA 1.799 57.793 56.329 -0.558 0.000 1.776 80 c CB -1.886 39.857 42.510 -1.279 0.000 1.942 80 c HN 0.722 nan 8.230 nan 0.000 0.508 81 S N 1.961 117.495 115.700 -0.277 0.000 2.419 81 S HA -0.154 4.310 4.470 -0.011 0.000 0.235 81 S C 1.918 176.491 174.600 -0.045 0.000 1.019 81 S CA 1.415 59.554 58.200 -0.102 0.000 0.982 81 S CB -0.521 62.650 63.200 -0.049 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.708 124.493 122.820 -0.058 0.000 2.019 82 A HA 0.179 4.492 4.320 -0.011 0.000 0.219 82 A C 2.134 179.714 177.584 -0.007 0.000 1.164 82 A CA 1.172 53.195 52.037 -0.024 0.000 0.644 82 A CB -0.761 18.223 19.000 -0.026 0.000 0.805 82 A HN 0.600 nan 8.150 nan 0.000 0.449 83 L N -0.805 120.414 121.223 -0.006 0.000 2.610 83 L HA 0.067 4.400 4.340 -0.011 0.000 0.232 83 L C 1.402 178.323 176.870 0.085 0.000 1.149 83 L CA 0.192 55.058 54.840 0.043 0.000 0.872 83 L CB -0.149 41.959 42.059 0.081 0.000 0.992 83 L HN 0.359 nan 8.230 nan 0.000 0.447 84 L N -1.884 119.387 121.223 0.081 0.000 2.693 84 L HA 0.157 4.490 4.340 -0.011 0.000 0.235 84 L C 1.291 178.208 176.870 0.078 0.000 1.127 84 L CA -0.156 54.746 54.840 0.103 0.000 0.914 84 L CB 0.290 42.422 42.059 0.123 0.000 1.193 84 L HN 0.062 nan 8.230 nan 0.000 0.502 85 S N 0.128 115.862 115.700 0.056 0.000 2.573 85 S HA -0.020 4.443 4.470 -0.011 0.000 0.277 85 S C 1.587 176.230 174.600 0.073 0.000 1.346 85 S CA 0.231 58.460 58.200 0.049 0.000 1.034 85 S CB 1.068 64.286 63.200 0.030 0.000 0.879 85 S HN 0.408 nan 8.310 nan 0.000 0.528 86 S N 2.122 117.858 115.700 0.061 0.000 2.419 86 S HA -0.102 4.362 4.470 -0.011 0.000 0.233 86 S C 0.552 175.227 174.600 0.125 0.000 1.016 86 S CA 0.721 58.965 58.200 0.074 0.000 0.974 86 S CB -0.366 62.835 63.200 0.002 0.000 0.786 86 S HN 0.808 nan 8.310 nan 0.000 0.492 87 D N 1.948 122.394 120.400 0.077 0.000 2.325 87 D HA 0.156 4.789 4.640 -0.011 0.000 0.251 87 D C 1.046 177.341 176.300 -0.008 0.000 1.196 87 D CA -0.518 53.518 54.000 0.060 0.000 0.866 87 D CB 0.803 41.629 40.800 0.044 0.000 1.101 87 D HN 0.493 nan 8.370 nan 0.000 0.476 88 I N 1.006 121.510 120.570 -0.110 0.000 3.564 88 I HA -0.017 4.146 4.170 -0.011 0.000 0.294 88 I C 1.233 177.125 176.117 -0.376 0.000 1.289 88 I CA -0.188 60.956 61.300 -0.259 0.000 1.325 88 I CB -0.134 37.633 38.000 -0.388 0.000 1.039 88 I HN 0.085 nan 8.210 nan 0.000 0.474 89 T N 1.916 116.276 114.554 -0.322 0.000 2.635 89 T HA -0.227 4.116 4.350 -0.011 0.000 0.267 89 T C 2.167 176.788 174.700 -0.132 0.000 1.040 89 T CA 2.139 64.121 62.100 -0.197 0.000 1.156 89 T CB -0.329 68.555 68.868 0.025 0.000 0.863 89 T HN 0.643 nan 8.240 nan 0.000 0.430 90 A N 1.214 123.982 122.820 -0.087 0.000 1.902 90 A HA -0.099 4.214 4.320 -0.011 0.000 0.217 90 A C 2.651 180.189 177.584 -0.076 0.000 1.181 90 A CA 2.021 54.022 52.037 -0.060 0.000 0.623 90 A CB -0.953 18.029 19.000 -0.030 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.531 115.113 115.700 -0.093 0.000 2.370 91 S HA -0.137 4.327 4.470 -0.011 0.000 0.226 91 S C 1.915 176.418 174.600 -0.162 0.000 1.033 91 S CA 1.480 59.625 58.200 -0.092 0.000 1.011 91 S CB -0.451 62.697 63.200 -0.086 0.000 0.852 91 S HN 0.351 nan 8.310 nan 0.000 0.457 92 V N 2.804 122.568 119.914 -0.251 0.000 2.307 92 V HA -0.165 3.948 4.120 -0.011 0.000 0.245 92 V C 2.109 178.016 176.094 -0.311 0.000 1.045 92 V CA 1.630 63.723 62.300 -0.344 0.000 1.024 92 V CB -0.821 30.774 31.823 -0.380 0.000 0.651 92 V HN 0.406 nan 8.190 nan 0.000 0.449 93 N N -0.552 118.022 118.700 -0.210 0.000 2.120 93 N HA -0.185 4.549 4.740 -0.011 0.000 0.188 93 N C 1.830 177.253 175.510 -0.145 0.000 1.024 93 N CA 1.780 54.729 53.050 -0.168 0.000 0.852 93 N CB -0.926 37.508 38.487 -0.088 0.000 1.003 93 N HN 0.553 nan 8.380 nan 0.000 0.424 94 c N 0.794 119.328 118.600 -0.110 0.000 2.466 94 c HA 0.178 4.741 4.570 -0.011 0.000 0.278 94 c C 2.748 176.738 174.090 -0.167 0.000 1.288 94 c CA 0.864 57.139 56.329 -0.091 0.000 1.722 94 c CB -1.239 41.254 42.510 -0.030 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.489 123.239 122.820 -0.118 0.000 1.940 95 A HA -0.228 4.085 4.320 -0.011 0.000 0.219 95 A C 2.177 179.731 177.584 -0.050 0.000 1.176 95 A CA 1.998 54.049 52.037 0.024 0.000 0.631 95 A CB -0.600 18.378 19.000 -0.037 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.257 119.968 120.400 -0.293 0.000 2.057 96 K HA -0.148 4.165 4.320 -0.011 0.000 0.207 96 K C 2.079 178.668 176.600 -0.019 0.000 1.049 96 K CA 1.645 57.713 56.287 -0.365 0.000 0.931 96 K CB -0.172 31.897 32.500 -0.717 0.000 0.714 96 K HN 0.449 nan 8.250 nan 0.000 0.440 97 K N 0.706 121.061 120.400 -0.076 0.000 2.057 97 K HA -0.089 4.224 4.320 -0.011 0.000 0.207 97 K C 2.143 178.647 176.600 -0.160 0.000 1.049 97 K CA 1.220 57.486 56.287 -0.036 0.000 0.931 97 K CB -0.148 32.353 32.500 0.003 0.000 0.714 97 K HN 0.110 nan 8.250 nan 0.000 0.440 98 I N 0.423 120.723 120.570 -0.449 0.000 2.179 98 I HA -0.249 3.915 4.170 -0.011 0.000 0.242 98 I C 2.320 178.283 176.117 -0.257 0.000 1.088 98 I CA 0.942 61.799 61.300 -0.738 0.000 1.357 98 I CB -0.247 37.099 38.000 -1.091 0.000 1.051 98 I HN -0.028 nan 8.210 nan 0.000 0.409 99 V N -0.043 119.897 119.914 0.043 0.000 2.913 99 V HA -0.167 3.946 4.120 -0.011 0.000 0.260 99 V C 2.034 178.227 176.094 0.166 0.000 1.098 99 V CA 1.874 64.283 62.300 0.183 0.000 1.121 99 V CB -0.132 31.961 31.823 0.450 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.603 115.189 115.700 0.153 0.000 2.593 100 S HA -0.024 4.439 4.470 -0.011 0.000 0.217 100 S C 1.358 176.005 174.600 0.077 0.000 0.966 100 S CA 0.656 58.935 58.200 0.132 0.000 0.914 100 S CB -0.039 63.257 63.200 0.159 0.000 0.776 100 S HN 0.733 nan 8.310 nan 0.000 0.523 101 D N 0.824 121.254 120.400 0.049 0.000 2.317 101 D HA 0.117 4.750 4.640 -0.011 0.000 0.211 101 D C 1.487 177.798 176.300 0.018 0.000 0.966 101 D CA 1.171 55.201 54.000 0.049 0.000 0.876 101 D CB 0.001 40.847 40.800 0.078 0.000 0.927 101 D HN 0.441 nan 8.370 nan 0.000 0.519 102 G N -0.312 108.501 108.800 0.022 0.000 3.134 102 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.195 102 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.195 102 G C 0.837 175.753 174.900 0.026 0.000 1.054 102 G CA -0.024 45.087 45.100 0.018 0.000 0.828 102 G HN 0.319 nan 8.290 nan 0.000 0.462 103 N N 1.289 119.998 118.700 0.014 0.000 2.235 103 N HA 0.431 5.165 4.740 -0.011 0.000 0.209 103 N C 1.397 176.931 175.510 0.040 0.000 1.122 103 N CA 0.592 53.660 53.050 0.030 0.000 0.845 103 N CB 1.085 39.581 38.487 0.015 0.000 1.004 103 N HN 1.025 nan 8.380 nan 0.000 0.499 104 G N 1.952 110.776 108.800 0.041 0.000 2.582 104 G HA2 -0.384 3.569 3.960 -0.011 0.000 0.288 104 G HA3 -0.384 3.569 3.960 -0.011 0.000 0.288 104 G C 0.692 175.459 174.900 -0.221 0.000 1.247 104 G CA 0.222 45.338 45.100 0.027 0.000 0.972 104 G HN 0.194 nan 8.290 nan 0.000 0.557 105 M N 1.615 120.797 119.600 -0.696 0.000 2.659 105 M HA 0.038 4.511 4.480 -0.011 0.000 0.243 105 M C 2.028 178.151 176.300 -0.295 0.000 1.111 105 M CA 0.486 55.226 55.300 -0.933 0.000 1.070 105 M CB -0.357 30.715 32.600 -2.547 0.000 1.525 105 M HN 0.479 nan 8.290 nan 0.000 0.517 106 N N 1.148 119.848 118.700 0.001 0.000 2.443 106 N HA -0.101 4.632 4.740 -0.011 0.000 0.184 106 N C 1.650 177.232 175.510 0.119 0.000 1.037 106 N CA 1.146 54.354 53.050 0.263 0.000 0.896 106 N CB -0.054 38.571 38.487 0.230 0.000 0.959 106 N HN 0.362 nan 8.380 nan 0.000 0.442 107 A N 0.675 123.461 122.820 -0.058 0.000 1.978 107 A HA -0.129 4.184 4.320 -0.011 0.000 0.220 107 A C 0.769 178.182 177.584 -0.285 0.000 1.170 107 A CA 0.646 52.527 52.037 -0.261 0.000 0.636 107 A CB -0.323 18.322 19.000 -0.592 0.000 0.810 107 A HN 0.319 nan 8.150 nan 0.000 0.448 108 W N 0.512 121.808 121.300 -0.008 0.000 2.367 108 W HA 0.363 5.016 4.660 -0.011 0.000 0.329 108 W C 0.679 177.278 176.519 0.133 0.000 1.066 108 W CA -0.794 56.582 57.345 0.050 0.000 1.435 108 W CB 0.671 30.137 29.460 0.008 0.000 1.296 108 W HN 0.016 nan 8.180 nan 0.000 0.401 109 V N 3.680 123.735 119.914 0.234 0.000 2.392 109 V HA -0.346 3.767 4.120 -0.011 0.000 0.249 109 V C 2.335 178.531 176.094 0.170 0.000 1.059 109 V CA 2.620 65.025 62.300 0.175 0.000 1.051 109 V CB -0.937 30.948 31.823 0.103 0.000 0.658 109 V HN 0.668 nan 8.190 nan 0.000 0.455 110 A N -1.078 121.861 122.820 0.197 0.000 1.933 110 A HA -0.278 4.035 4.320 -0.011 0.000 0.218 110 A C 1.935 179.614 177.584 0.158 0.000 1.175 110 A CA 1.864 53.986 52.037 0.141 0.000 0.628 110 A CB -0.844 18.256 19.000 0.166 0.000 0.814 110 A HN 0.758 nan 8.150 nan 0.000 0.444 111 W N 0.642 121.991 121.300 0.081 0.000 2.355 111 W HA -0.198 4.455 4.660 -0.012 0.000 0.309 111 W C 2.410 178.941 176.519 0.020 0.000 1.206 111 W CA 2.108 59.464 57.345 0.018 0.000 1.284 111 W CB -0.225 29.206 29.460 -0.049 0.000 1.145 111 W HN 0.300 nan 8.180 nan 0.000 0.502 112 R N 0.273 120.861 120.500 0.147 0.000 2.091 112 R HA -0.206 4.128 4.340 -0.011 0.000 0.238 112 R C 1.811 177.983 176.300 -0.214 0.000 1.136 112 R CA 2.066 58.104 56.100 -0.103 0.000 0.959 112 R CB -0.631 29.748 30.300 0.132 0.000 0.856 112 R HN 0.171 nan 8.270 nan 0.000 0.437 113 N N -0.101 118.529 118.700 -0.116 0.000 2.416 113 N HA -0.038 4.696 4.740 -0.011 0.000 0.177 113 N C 1.001 176.394 175.510 -0.195 0.000 1.036 113 N CA 0.954 53.926 53.050 -0.131 0.000 0.901 113 N CB 0.235 38.672 38.487 -0.083 0.000 0.976 113 N HN 0.322 nan 8.380 nan 0.000 0.444 114 R N -1.749 118.611 120.500 -0.234 0.000 2.513 114 R HA 0.327 4.660 4.340 -0.011 0.000 0.245 114 R C 0.978 177.183 176.300 -0.159 0.000 0.908 114 R CA 0.031 55.964 56.100 -0.278 0.000 1.023 114 R CB 0.531 30.494 30.300 -0.561 0.000 1.338 114 R HN 0.114 nan 8.270 nan 0.000 0.575 115 c N 0.461 118.893 118.600 -0.281 0.000 2.553 115 c HA 0.194 4.758 4.570 -0.011 0.000 0.447 115 c C 0.950 174.730 174.090 -0.517 0.000 1.351 115 c CA -0.463 55.693 56.329 -0.288 0.000 2.354 115 c CB 0.153 42.481 42.510 -0.305 0.000 2.905 115 c HN 0.253 nan 8.230 nan 0.000 0.554 116 K N 1.273 121.035 120.400 -1.063 0.000 2.491 116 K HA 0.278 4.591 4.320 -0.011 0.000 0.279 116 K C 1.181 177.555 176.600 -0.376 0.000 1.026 116 K CA 1.301 56.995 56.287 -0.988 0.000 1.070 116 K CB -0.207 31.547 32.500 -1.243 0.000 0.887 116 K HN 0.671 nan 8.250 nan 0.000 0.481 117 G N 2.474 111.166 108.800 -0.181 0.000 2.205 117 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.261 117 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.261 117 G C 0.270 175.148 174.900 -0.036 0.000 0.980 117 G CA 0.722 45.777 45.100 -0.074 0.000 0.632 117 G HN 0.854 nan 8.290 nan 0.000 0.533 118 T N -1.952 112.582 114.554 -0.032 0.000 2.824 118 T HA 0.503 4.846 4.350 -0.011 0.000 0.277 118 T C 0.176 174.917 174.700 0.068 0.000 0.975 118 T CA 0.360 62.474 62.100 0.024 0.000 0.966 118 T CB 1.655 70.558 68.868 0.058 0.000 1.054 118 T HN 0.087 nan 8.240 nan 0.000 0.533 119 D N 1.021 121.464 120.400 0.072 0.000 2.600 119 D HA 0.085 4.718 4.640 -0.011 0.000 0.226 119 D C 1.606 177.987 176.300 0.134 0.000 1.119 119 D CA -0.279 53.765 54.000 0.073 0.000 1.051 119 D CB -0.633 40.183 40.800 0.027 0.000 1.106 119 D HN 0.516 nan 8.370 nan 0.000 0.491 120 V N 0.930 120.968 119.914 0.207 0.000 2.720 120 V HA -0.217 3.897 4.120 -0.011 0.000 0.256 120 V C 2.036 178.327 176.094 0.328 0.000 1.082 120 V CA 1.444 63.967 62.300 0.370 0.000 1.101 120 V CB -0.877 31.134 31.823 0.313 0.000 0.693 120 V HN 0.405 nan 8.190 nan 0.000 0.479 121 Q N 0.758 120.667 119.800 0.181 0.000 2.291 121 Q HA -0.082 4.251 4.340 -0.011 0.000 0.206 121 Q C 2.222 178.274 176.000 0.087 0.000 0.976 121 Q CA 1.550 57.434 55.803 0.135 0.000 0.875 121 Q CB -0.417 28.373 28.738 0.086 0.000 0.927 121 Q HN 0.770 nan 8.270 nan 0.000 0.450 122 A N -0.268 122.556 122.820 0.008 0.000 2.024 122 A HA -0.191 4.122 4.320 -0.011 0.000 0.220 122 A C 1.318 178.784 177.584 -0.197 0.000 1.164 122 A CA 1.189 53.140 52.037 -0.144 0.000 0.643 122 A CB -0.988 17.848 19.000 -0.274 0.000 0.806 122 A HN 0.675 nan 8.150 nan 0.000 0.451 123 W N -0.042 121.293 121.300 0.058 0.000 2.595 123 W HA 0.071 4.723 4.660 -0.013 0.000 0.257 123 W C 1.699 178.246 176.519 0.047 0.000 1.267 123 W CA 0.899 58.282 57.345 0.064 0.000 1.300 123 W CB -0.107 29.401 29.460 0.080 0.000 1.120 123 W HN 0.514 nan 8.180 nan 0.000 0.618 124 I N -2.307 118.387 120.570 0.208 0.000 4.082 124 I HA 0.337 4.500 4.170 -0.011 0.000 0.337 124 I C 0.981 177.140 176.117 0.070 0.000 1.352 124 I CA -0.592 60.787 61.300 0.131 0.000 1.097 124 I CB -0.308 37.766 38.000 0.125 0.000 1.048 124 I HN -0.332 nan 8.210 nan 0.000 0.393 125 R N 2.223 122.748 120.500 0.041 0.000 2.522 125 R HA 0.293 4.626 4.340 -0.011 0.000 0.284 125 R C 1.316 177.622 176.300 0.009 0.000 1.032 125 R CA 1.528 57.635 56.100 0.012 0.000 1.049 125 R CB 0.288 30.575 30.300 -0.022 0.000 0.956 125 R HN 0.584 nan 8.270 nan 0.000 0.422 126 G N 2.715 111.521 108.800 0.011 0.000 2.234 126 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.260 126 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.260 126 G C 0.079 174.988 174.900 0.014 0.000 0.987 126 G CA 0.138 45.244 45.100 0.009 0.000 0.625 126 G HN 0.684 nan 8.290 nan 0.000 0.532 127 c N 1.401 120.014 118.600 0.021 0.000 2.593 127 c HA 0.558 5.121 4.570 -0.011 0.000 0.409 127 c C 1.266 175.367 174.090 0.018 0.000 1.304 127 c CA -0.643 55.699 56.329 0.022 0.000 2.007 127 c CB 0.508 43.035 42.510 0.028 0.000 2.614 127 c HN 0.541 nan 8.230 nan 0.000 0.585 128 R N 3.108 123.617 120.500 0.014 0.000 2.291 128 R HA 0.491 4.825 4.340 -0.011 0.000 0.333 128 R C -0.771 175.537 176.300 0.012 0.000 1.082 128 R CA 0.100 56.208 56.100 0.012 0.000 0.948 128 R CB -0.053 30.252 30.300 0.009 0.000 1.009 128 R HN 0.717 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502