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 1a2y_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLANY 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 0.000 176.593 176.600 -0.011 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 2 V N 4.471 124.360 119.914 -0.042 0.000 2.407 2 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 2 V C -0.528 175.584 176.094 0.030 0.000 1.018 2 V CA -0.677 61.668 62.300 0.076 0.000 0.842 2 V CB 0.787 32.659 31.823 0.082 0.000 0.996 2 V HN 0.563 nan 8.190 nan 0.000 0.426 3 F N 2.297 122.263 119.950 0.026 0.000 2.382 3 F HA 0.665 5.191 4.527 -0.001 0.000 0.331 3 F C 1.221 176.908 175.800 -0.188 0.000 1.121 3 F CA 0.337 58.275 58.000 -0.104 0.000 1.183 3 F CB 1.167 40.043 39.000 -0.206 0.000 1.207 3 F HN 0.557 nan 8.300 nan 0.000 0.555 4 G N 1.068 109.876 108.800 0.014 0.000 2.437 4 G HA2 0.341 4.301 3.960 -0.000 0.000 0.319 4 G HA3 0.341 4.301 3.960 -0.000 0.000 0.319 4 G C 0.661 175.382 174.900 -0.298 0.000 1.158 4 G CA -0.764 44.291 45.100 -0.075 0.000 0.899 4 G HN 0.798 nan 8.290 nan 0.000 0.502 5 R N -0.753 119.572 120.500 -0.293 0.000 2.083 5 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 5 R C 1.932 178.142 176.300 -0.150 0.000 1.137 5 R CA 1.984 57.893 56.100 -0.319 0.000 0.951 5 R CB -1.075 29.281 30.300 0.094 0.000 0.851 5 R HN 0.397 nan 8.270 nan 0.000 0.434 6 c N 1.065 119.637 118.600 -0.047 0.000 2.435 6 c HA 0.050 4.619 4.570 -0.000 0.000 0.279 6 c C 2.292 176.371 174.090 -0.018 0.000 1.321 6 c CA 0.673 56.995 56.329 -0.013 0.000 1.752 6 c CB -0.563 41.954 42.510 0.012 0.000 1.959 6 c HN 0.559 nan 8.230 nan 0.000 0.500 7 E N 0.953 121.150 120.200 -0.004 0.000 2.072 7 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 7 E C 1.914 178.546 176.600 0.054 0.000 0.985 7 E CA 0.620 57.065 56.400 0.075 0.000 0.801 7 E CB -0.477 29.312 29.700 0.148 0.000 0.750 7 E HN 0.478 nan 8.360 nan 0.000 0.452 8 L N 0.402 121.555 121.223 -0.118 0.000 2.056 8 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 8 L C 2.022 178.729 176.870 -0.272 0.000 1.078 8 L CA 1.813 56.385 54.840 -0.448 0.000 0.749 8 L CB -0.843 40.797 42.059 -0.697 0.000 0.901 8 L HN 0.106 nan 8.230 nan 0.000 0.433 9 A N -0.285 122.440 122.820 -0.159 0.000 1.883 9 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 9 A C 2.468 180.021 177.584 -0.052 0.000 1.186 9 A CA 2.063 54.056 52.037 -0.073 0.000 0.624 9 A CB -1.252 17.743 19.000 -0.009 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.444 10 A N -0.266 122.535 122.820 -0.032 0.000 1.902 10 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 10 A C 2.529 180.112 177.584 -0.003 0.000 1.181 10 A CA 2.280 54.313 52.037 -0.006 0.000 0.623 10 A CB -1.066 17.942 19.000 0.014 0.000 0.818 10 A HN 1.097 nan 8.150 nan 0.000 0.443 11 A N -0.627 122.181 122.820 -0.019 0.000 1.877 11 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 11 A C 2.274 179.853 177.584 -0.008 0.000 1.186 11 A CA 1.832 53.876 52.037 0.011 0.000 0.620 11 A CB -0.560 18.403 19.000 -0.062 0.000 0.822 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.807 118.706 119.600 -0.144 0.000 2.149 12 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 12 M C 2.281 178.512 176.300 -0.113 0.000 1.064 12 M CA 2.063 57.249 55.300 -0.190 0.000 1.102 12 M CB -0.299 32.164 32.600 -0.228 0.000 1.369 12 M HN 0.499 nan 8.290 nan 0.000 0.408 13 K N 0.553 120.916 120.400 -0.061 0.000 2.002 13 K HA -0.160 4.159 4.320 -0.000 0.000 0.209 13 K C 1.991 178.574 176.600 -0.028 0.000 1.048 13 K CA 1.463 57.727 56.287 -0.039 0.000 0.930 13 K CB -0.032 32.461 32.500 -0.012 0.000 0.714 13 K HN 0.238 nan 8.250 nan 0.000 0.438 14 R N -0.440 120.059 120.500 -0.002 0.000 2.159 14 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 14 R C 1.618 177.854 176.300 -0.106 0.000 1.131 14 R CA 1.211 57.288 56.100 -0.038 0.000 0.982 14 R CB -0.280 30.007 30.300 -0.023 0.000 0.868 14 R HN 0.454 nan 8.270 nan 0.000 0.453 15 H N -0.627 118.363 119.070 -0.133 0.000 2.555 15 H HA 0.100 4.655 4.556 -0.000 0.000 0.283 15 H C 0.812 176.013 175.328 -0.213 0.000 1.037 15 H CA 0.485 56.432 56.048 -0.167 0.000 1.169 15 H CB 0.527 30.172 29.762 -0.196 0.000 1.375 15 H HN 0.448 nan 8.280 nan 0.000 0.582 16 G N 1.462 110.203 108.800 -0.098 0.000 2.198 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 16 G C 0.855 175.637 174.900 -0.197 0.000 1.042 16 G CA 0.250 45.279 45.100 -0.118 0.000 0.791 16 G HN 0.434 nan 8.290 nan 0.000 0.502 17 L N -0.382 120.671 121.223 -0.283 0.000 2.477 17 L HA 0.378 4.718 4.340 -0.000 0.000 0.220 17 L C 2.092 178.862 176.870 -0.167 0.000 1.106 17 L CA 0.563 55.103 54.840 -0.500 0.000 0.851 17 L CB 0.022 41.476 42.059 -1.009 0.000 0.994 17 L HN 0.500 nan 8.230 nan 0.000 0.462 18 A N 0.937 123.742 122.820 -0.025 0.000 2.505 18 A HA 0.044 4.364 4.320 -0.000 0.000 0.271 18 A C 0.907 178.587 177.584 0.159 0.000 1.112 18 A CA 0.422 52.521 52.037 0.104 0.000 0.781 18 A CB -0.308 18.733 19.000 0.068 0.000 1.059 18 A HN 0.561 nan 8.150 nan 0.000 0.508 19 N N -0.135 118.714 118.700 0.248 0.000 2.878 19 N HA -0.244 4.496 4.740 -0.000 0.000 0.247 19 N C -0.393 175.263 175.510 0.243 0.000 1.021 19 N CA 1.346 54.526 53.050 0.217 0.000 0.873 19 N CB -2.217 36.344 38.487 0.122 0.000 1.128 19 N HN 0.842 nan 8.380 nan 0.000 0.571 20 Y N 2.428 122.849 120.300 0.201 0.000 2.729 20 Y HA 0.101 4.651 4.550 -0.001 0.000 0.331 20 Y C 1.005 177.087 175.900 0.302 0.000 1.208 20 Y CA 0.837 59.041 58.100 0.172 0.000 1.521 20 Y CB 0.160 38.656 38.460 0.060 0.000 1.233 20 Y HN 0.185 nan 8.280 nan 0.000 0.539 21 R N 3.976 124.278 120.500 -0.330 0.000 3.516 21 R HA -0.232 4.108 4.340 -0.000 0.000 0.271 21 R C 1.038 177.274 176.300 -0.108 0.000 1.098 21 R CA 0.880 56.831 56.100 -0.248 0.000 0.732 21 R CB -2.230 27.882 30.300 -0.313 0.000 1.152 21 R HN 1.403 nan 8.270 nan 0.000 0.455 22 G N -1.363 107.404 108.800 -0.054 0.000 2.179 22 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 22 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 22 G C -0.149 174.686 174.900 -0.108 0.000 0.977 22 G CA 0.493 45.529 45.100 -0.107 0.000 0.641 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 Y N 2.427 122.794 120.300 0.113 0.000 2.383 23 Y HA 0.505 5.055 4.550 -0.000 0.000 0.344 23 Y C 1.291 177.328 175.900 0.229 0.000 0.986 23 Y CA -0.213 57.962 58.100 0.125 0.000 1.175 23 Y CB 1.118 39.609 38.460 0.051 0.000 1.152 23 Y HN 0.379 nan 8.280 nan 0.000 0.511 24 S N 2.944 118.825 115.700 0.301 0.000 2.573 24 S HA -0.013 4.457 4.470 -0.000 0.000 0.277 24 S C 1.192 175.997 174.600 0.341 0.000 1.346 24 S CA -0.784 57.575 58.200 0.264 0.000 1.034 24 S CB 0.763 64.075 63.200 0.187 0.000 0.879 24 S HN 0.778 nan 8.310 nan 0.000 0.528 25 L N 3.388 124.793 121.223 0.303 0.000 2.051 25 L HA 0.013 4.352 4.340 -0.000 0.000 0.214 25 L C 2.441 179.491 176.870 0.300 0.000 1.076 25 L CA 2.587 57.619 54.840 0.320 0.000 0.758 25 L CB -1.524 40.640 42.059 0.176 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.953 107.989 108.800 0.237 0.000 2.462 26 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 26 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 26 G C 1.471 176.471 174.900 0.166 0.000 1.121 26 G CA 0.834 46.071 45.100 0.228 0.000 0.758 26 G HN 0.509 nan 8.290 nan 0.000 0.559 27 N N 0.345 119.127 118.700 0.137 0.000 2.104 27 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 27 N C 1.953 177.335 175.510 -0.213 0.000 1.024 27 N CA 1.397 54.458 53.050 0.018 0.000 0.853 27 N CB -0.311 38.077 38.487 -0.165 0.000 1.008 27 N HN 0.615 nan 8.380 nan 0.000 0.424 28 W N 1.065 122.291 121.300 -0.123 0.000 2.418 28 W HA 0.001 4.661 4.660 -0.001 0.000 0.292 28 W C 2.360 178.750 176.519 -0.216 0.000 1.213 28 W CA -0.014 57.178 57.345 -0.254 0.000 1.283 28 W CB -0.826 28.486 29.460 -0.246 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.298 119.654 119.914 0.063 0.000 2.358 29 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 29 V C 2.215 178.187 176.094 -0.203 0.000 1.047 29 V CA 1.756 64.052 62.300 -0.007 0.000 1.035 29 V CB -1.234 30.617 31.823 0.047 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.483 118.859 118.600 -0.372 0.000 2.429 30 c HA -0.116 4.453 4.570 -0.000 0.000 0.277 30 c C 3.099 177.058 174.090 -0.219 0.000 1.262 30 c CA 0.910 56.877 56.329 -0.603 0.000 1.733 30 c CB -1.215 41.115 42.510 -0.300 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.425 123.179 122.820 -0.110 0.000 1.883 31 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 31 A C 2.497 179.982 177.584 -0.165 0.000 1.186 31 A CA 2.377 54.349 52.037 -0.109 0.000 0.624 31 A CB -1.242 17.537 19.000 -0.369 0.000 0.822 31 A HN 0.873 nan 8.150 nan 0.000 0.444 32 A N -0.130 122.577 122.820 -0.189 0.000 1.933 32 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 32 A C 2.058 179.458 177.584 -0.307 0.000 1.175 32 A CA 2.443 54.396 52.037 -0.139 0.000 0.628 32 A CB -0.430 18.582 19.000 0.019 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.444 33 K N -0.452 119.592 120.400 -0.593 0.000 2.009 33 K HA -0.116 4.203 4.320 -0.000 0.000 0.210 33 K C 1.363 177.531 176.600 -0.721 0.000 1.049 33 K CA 2.013 57.630 56.287 -1.116 0.000 0.929 33 K CB -0.714 30.963 32.500 -1.372 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.440 34 F N 1.111 120.855 119.950 -0.344 0.000 2.456 34 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 34 F C 2.166 177.895 175.800 -0.119 0.000 1.104 34 F CA 0.783 58.670 58.000 -0.188 0.000 1.435 34 F CB 0.058 38.981 39.000 -0.129 0.000 1.078 34 F HN 0.118 nan 8.300 nan 0.000 0.546 35 E N -0.494 119.724 120.200 0.030 0.000 2.075 35 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 35 E C 1.973 178.577 176.600 0.007 0.000 0.969 35 E CA 1.551 57.981 56.400 0.050 0.000 0.815 35 E CB -0.267 29.473 29.700 0.066 0.000 0.776 35 E HN 0.372 nan 8.360 nan 0.000 0.457 36 S N -0.685 114.984 115.700 -0.051 0.000 2.733 36 S HA 0.087 4.557 4.470 -0.000 0.000 0.247 36 S C 0.497 175.048 174.600 -0.081 0.000 1.043 36 S CA -0.042 58.139 58.200 -0.032 0.000 1.066 36 S CB -0.075 63.138 63.200 0.021 0.000 1.045 36 S HN 0.268 nan 8.310 nan 0.000 0.586 37 N N 0.953 119.513 118.700 -0.233 0.000 2.740 37 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 37 N C -0.777 174.622 175.510 -0.185 0.000 1.062 37 N CA 0.764 53.606 53.050 -0.346 0.000 0.704 37 N CB -1.147 37.230 38.487 -0.183 0.000 0.968 37 N HN 0.470 nan 8.380 nan 0.000 0.547 38 F N -2.904 117.029 119.950 -0.030 0.000 2.914 38 F HA -0.241 4.285 4.527 -0.001 0.000 0.304 38 F C 0.725 176.593 175.800 0.112 0.000 0.712 38 F CA 0.889 58.908 58.000 0.033 0.000 1.211 38 F CB -2.194 36.848 39.000 0.070 0.000 1.515 38 F HN 0.345 nan 8.300 nan 0.000 0.350 39 N N 1.068 119.890 118.700 0.205 0.000 2.420 39 N HA 0.233 4.973 4.740 -0.000 0.000 0.249 39 N C 1.187 176.789 175.510 0.153 0.000 1.033 39 N CA 0.699 53.846 53.050 0.161 0.000 0.944 39 N CB 1.104 39.646 38.487 0.091 0.000 1.113 39 N HN 0.231 nan 8.380 nan 0.000 0.502 40 T N 0.580 115.244 114.554 0.183 0.000 3.139 40 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 40 T C 0.646 175.418 174.700 0.121 0.000 1.164 40 T CA 1.131 63.330 62.100 0.164 0.000 1.075 40 T CB -0.093 68.888 68.868 0.188 0.000 0.904 40 T HN 0.631 nan 8.240 nan 0.000 0.540 41 Q N 0.171 120.032 119.800 0.102 0.000 2.135 41 Q HA 0.528 4.868 4.340 -0.000 0.000 0.222 41 Q C 0.428 176.479 176.000 0.084 0.000 0.808 41 Q CA -0.416 55.444 55.803 0.095 0.000 1.049 41 Q CB 0.914 29.698 28.738 0.075 0.000 1.168 41 Q HN 0.600 nan 8.270 nan 0.000 0.483 42 A N 1.831 124.695 122.820 0.074 0.000 2.483 42 A HA 0.405 4.725 4.320 -0.000 0.000 0.238 42 A C 0.488 178.079 177.584 0.012 0.000 1.070 42 A CA 0.473 52.535 52.037 0.041 0.000 0.770 42 A CB 0.219 19.240 19.000 0.036 0.000 1.008 42 A HN 0.256 nan 8.150 nan 0.000 0.497 43 T N -0.682 113.846 114.554 -0.043 0.000 2.883 43 T HA 0.640 4.990 4.350 -0.000 0.000 0.301 43 T C -0.982 173.638 174.700 -0.132 0.000 1.158 43 T CA -0.884 61.117 62.100 -0.165 0.000 1.007 43 T CB 1.652 70.405 68.868 -0.192 0.000 1.186 43 T HN 0.868 nan 8.240 nan 0.000 0.499 44 N N 0.276 118.867 118.700 -0.181 0.000 2.578 44 N HA 0.241 4.980 4.740 -0.000 0.000 0.282 44 N C -1.266 174.183 175.510 -0.102 0.000 1.119 44 N CA -0.523 52.468 53.050 -0.098 0.000 0.948 44 N CB 1.905 40.364 38.487 -0.047 0.000 1.546 44 N HN 0.771 nan 8.380 nan 0.000 0.525 45 R N 3.369 123.828 120.500 -0.068 0.000 2.216 45 R HA 0.309 4.649 4.340 -0.000 0.000 0.332 45 R C -0.696 175.596 176.300 -0.014 0.000 1.056 45 R CA -0.365 55.709 56.100 -0.042 0.000 0.901 45 R CB 0.151 30.436 30.300 -0.025 0.000 1.039 45 R HN 0.605 nan 8.270 nan 0.000 0.456 46 N N 2.395 121.096 118.700 0.000 0.000 2.530 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.277 46 N C 0.735 176.256 175.510 0.018 0.000 1.168 46 N CA -0.049 53.010 53.050 0.015 0.000 0.979 46 N CB 1.440 39.946 38.487 0.031 0.000 1.141 46 N HN 0.515 nan 8.380 nan 0.000 0.459 47 T N 0.387 114.951 114.554 0.017 0.000 2.737 47 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 47 T C 1.077 175.789 174.700 0.021 0.000 1.040 47 T CA 1.909 64.019 62.100 0.017 0.000 1.142 47 T CB -0.380 68.497 68.868 0.016 0.000 0.861 47 T HN 0.725 nan 8.240 nan 0.000 0.456 48 D N 0.659 121.076 120.400 0.028 0.000 2.403 48 D HA 0.190 4.829 4.640 -0.000 0.000 0.227 48 D C 1.504 177.824 176.300 0.033 0.000 0.995 48 D CA 0.848 54.867 54.000 0.033 0.000 0.928 48 D CB -0.601 40.227 40.800 0.046 0.000 0.887 48 D HN 0.491 nan 8.370 nan 0.000 0.529 49 G N -0.553 108.264 108.800 0.030 0.000 2.213 49 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.226 49 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.226 49 G C 0.480 175.403 174.900 0.039 0.000 0.992 49 G CA 0.226 45.344 45.100 0.029 0.000 0.632 49 G HN 0.832 nan 8.290 nan 0.000 0.511 50 S N -0.245 115.486 115.700 0.051 0.000 2.693 50 S HA 0.805 5.274 4.470 -0.000 0.000 0.276 50 S C -0.148 174.486 174.600 0.056 0.000 1.192 50 S CA 0.446 58.690 58.200 0.073 0.000 0.994 50 S CB 2.197 65.459 63.200 0.102 0.000 1.012 50 S HN 0.676 nan 8.310 nan 0.000 0.550 51 T N 1.426 116.024 114.554 0.075 0.000 2.876 51 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 51 T C -1.578 173.056 174.700 -0.109 0.000 1.014 51 T CA -0.748 61.309 62.100 -0.071 0.000 0.986 51 T CB 1.325 70.098 68.868 -0.159 0.000 1.021 51 T HN 0.608 nan 8.240 nan 0.000 0.458 52 D N 1.707 121.976 120.400 -0.218 0.000 2.193 52 D HA 0.382 5.022 4.640 -0.000 0.000 0.244 52 D C -0.904 175.235 176.300 -0.269 0.000 1.064 52 D CA -0.097 53.851 54.000 -0.087 0.000 0.845 52 D CB 1.264 42.074 40.800 0.016 0.000 1.148 52 D HN 0.434 nan 8.370 nan 0.000 0.464 53 Y N 0.330 120.691 120.300 0.101 0.000 2.393 53 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 53 Y C 1.197 177.152 175.900 0.090 0.000 0.988 53 Y CA -0.394 57.759 58.100 0.088 0.000 1.078 53 Y CB 2.089 40.598 38.460 0.082 0.000 1.203 53 Y HN 0.643 nan 8.280 nan 0.000 0.453 54 G N 1.737 110.674 108.800 0.228 0.000 2.741 54 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 54 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 54 G C 0.497 175.468 174.900 0.118 0.000 1.364 54 G CA -0.062 45.134 45.100 0.161 0.000 0.866 54 G HN 0.804 nan 8.290 nan 0.000 0.555 55 I N -0.290 120.336 120.570 0.094 0.000 2.248 55 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 55 I C 2.087 178.223 176.117 0.031 0.000 1.107 55 I CA 2.127 63.463 61.300 0.060 0.000 1.373 55 I CB -0.152 37.858 38.000 0.017 0.000 1.055 55 I HN 0.422 nan 8.210 nan 0.000 0.418 56 L N 0.486 121.744 121.223 0.058 0.000 2.910 56 L HA 0.226 4.566 4.340 -0.000 0.000 0.252 56 L C 0.052 177.088 176.870 0.277 0.000 1.195 56 L CA -0.173 54.714 54.840 0.079 0.000 1.003 56 L CB -0.026 42.048 42.059 0.025 0.000 1.328 56 L HN 0.171 nan 8.230 nan 0.000 0.540 57 Q N 1.465 121.391 119.800 0.210 0.000 2.437 57 Q HA -0.198 4.142 4.340 -0.000 0.000 0.354 57 Q C -0.187 175.968 176.000 0.258 0.000 1.402 57 Q CA 0.811 56.745 55.803 0.218 0.000 1.020 57 Q CB -1.317 27.535 28.738 0.190 0.000 1.220 57 Q HN 0.304 nan 8.270 nan 0.000 0.368 58 I N 1.067 121.799 120.570 0.270 0.000 2.556 58 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 58 I C 1.363 177.674 176.117 0.323 0.000 1.114 58 I CA 0.038 61.495 61.300 0.260 0.000 1.418 58 I CB 0.240 38.384 38.000 0.239 0.000 1.394 58 I HN 0.243 nan 8.210 nan 0.000 0.552 59 N N 3.916 122.819 118.700 0.338 0.000 2.520 59 N HA -0.006 4.734 4.740 -0.000 0.000 0.273 59 N C 0.970 176.690 175.510 0.350 0.000 1.155 59 N CA 0.034 53.295 53.050 0.353 0.000 0.967 59 N CB 1.156 39.864 38.487 0.369 0.000 1.092 59 N HN 0.651 nan 8.380 nan 0.000 0.457 60 S N 3.175 119.051 115.700 0.293 0.000 2.562 60 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 60 S C 1.571 176.221 174.600 0.084 0.000 0.975 60 S CA 0.237 58.561 58.200 0.207 0.000 0.918 60 S CB 0.131 63.489 63.200 0.265 0.000 0.772 60 S HN 0.717 nan 8.310 nan 0.000 0.531 61 R N -1.096 119.451 120.500 0.079 0.000 2.206 61 R HA 0.242 4.582 4.340 -0.000 0.000 0.198 61 R C 1.066 177.157 176.300 -0.348 0.000 0.986 61 R CA 0.528 56.574 56.100 -0.090 0.000 1.029 61 R CB 0.069 30.358 30.300 -0.018 0.000 0.966 61 R HN 0.527 nan 8.270 nan 0.000 0.487 62 W N -1.960 119.220 121.300 -0.201 0.000 3.063 62 W HA 0.242 4.902 4.660 -0.000 0.000 0.246 62 W C 0.952 177.003 176.519 -0.781 0.000 1.145 62 W CA -0.415 56.592 57.345 -0.563 0.000 1.510 62 W CB 0.046 29.033 29.460 -0.789 0.000 0.904 62 W HN 0.006 nan 8.180 nan 0.000 0.679 63 W N -0.559 120.860 121.300 0.198 0.000 2.798 63 W HA 0.221 4.881 4.660 0.000 0.000 0.260 63 W C 0.880 177.441 176.519 0.070 0.000 1.165 63 W CA 0.338 57.758 57.345 0.125 0.000 1.501 63 W CB -0.517 29.009 29.460 0.110 0.000 1.023 63 W HN -0.333 nan 8.180 nan 0.000 0.615 64 c N -0.312 118.423 118.600 0.226 0.000 2.848 64 c HA 0.607 5.177 4.570 -0.000 0.000 0.317 64 c C -0.349 173.760 174.090 0.032 0.000 1.260 64 c CA -1.119 55.275 56.329 0.108 0.000 1.656 64 c CB 1.169 43.730 42.510 0.086 0.000 2.174 64 c HN 0.249 nan 8.230 nan 0.000 0.479 65 N N 1.230 119.918 118.700 -0.020 0.000 2.408 65 N HA 0.285 5.025 4.740 -0.000 0.000 0.280 65 N C -0.559 174.909 175.510 -0.070 0.000 1.002 65 N CA 0.012 53.038 53.050 -0.040 0.000 0.907 65 N CB 1.505 39.966 38.487 -0.043 0.000 1.161 65 N HN 0.949 nan 8.380 nan 0.000 0.488 66 D N 2.126 122.501 120.400 -0.041 0.000 2.431 66 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 66 D C 0.919 177.215 176.300 -0.006 0.000 1.130 66 D CA -0.147 53.828 54.000 -0.041 0.000 0.834 66 D CB -0.324 40.509 40.800 0.055 0.000 0.985 66 D HN 0.716 nan 8.370 nan 0.000 0.504 67 G N 1.293 110.084 108.800 -0.015 0.000 2.379 67 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.297 67 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.297 67 G C 0.675 175.576 174.900 0.002 0.000 1.004 67 G CA 0.533 45.625 45.100 -0.012 0.000 0.921 67 G HN 0.493 nan 8.290 nan 0.000 0.511 68 R N -1.597 118.910 120.500 0.012 0.000 2.452 68 R HA 0.117 4.456 4.340 -0.000 0.000 0.345 68 R C -0.274 176.038 176.300 0.020 0.000 0.798 68 R CA 0.159 56.272 56.100 0.021 0.000 1.050 68 R CB 0.723 31.048 30.300 0.042 0.000 1.726 68 R HN 0.246 nan 8.270 nan 0.000 0.510 69 T N 2.414 116.973 114.554 0.009 0.000 2.809 69 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 69 T C -2.674 172.006 174.700 -0.033 0.000 0.992 69 T CA -1.539 60.562 62.100 0.001 0.000 0.957 69 T CB 2.238 71.116 68.868 0.018 0.000 0.942 69 T HN -0.201 nan 8.240 nan 0.000 0.439 70 P HA 0.348 nan 4.420 nan 0.000 0.271 70 P C 0.979 178.226 177.300 -0.088 0.000 1.220 70 P CA 0.526 63.596 63.100 -0.051 0.000 0.768 70 P CB 0.407 32.087 31.700 -0.033 0.000 0.848 71 G N 1.800 110.529 108.800 -0.117 0.000 2.136 71 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 71 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 71 G C 0.480 175.210 174.900 -0.284 0.000 0.989 71 G CA 0.088 45.076 45.100 -0.187 0.000 0.682 71 G HN 0.731 nan 8.290 nan 0.000 0.522 72 S N -0.068 115.500 115.700 -0.221 0.000 2.544 72 S HA 0.340 4.809 4.470 -0.000 0.000 0.290 72 S C 1.824 176.239 174.600 -0.309 0.000 1.276 72 S CA 0.417 58.471 58.200 -0.245 0.000 1.075 72 S CB 0.382 63.498 63.200 -0.139 0.000 0.849 72 S HN 0.408 nan 8.310 nan 0.000 0.494 73 R N 3.232 123.477 120.500 -0.426 0.000 2.195 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 73 R C 0.616 176.761 176.300 -0.258 0.000 0.990 73 R CA 0.348 56.194 56.100 -0.424 0.000 1.048 73 R CB -1.480 28.399 30.300 -0.701 0.000 0.997 73 R HN 0.834 nan 8.270 nan 0.000 0.502 74 N N 1.168 119.744 118.700 -0.207 0.000 2.705 74 N HA -0.166 4.574 4.740 -0.000 0.000 0.255 74 N C 0.279 175.758 175.510 -0.053 0.000 1.008 74 N CA 0.092 53.088 53.050 -0.089 0.000 0.742 74 N CB -0.787 37.663 38.487 -0.062 0.000 0.906 74 N HN 0.032 nan 8.380 nan 0.000 0.541 75 L N -0.831 120.334 121.223 -0.098 0.000 2.191 75 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 75 L C 2.208 179.183 176.870 0.174 0.000 1.103 75 L CA 1.220 56.051 54.840 -0.016 0.000 0.769 75 L CB -0.791 41.138 42.059 -0.215 0.000 0.908 75 L HN 0.675 nan 8.230 nan 0.000 0.438 76 c N -1.243 117.511 118.600 0.258 0.000 2.594 76 c HA 0.157 4.726 4.570 -0.000 0.000 0.265 76 c C 1.254 175.420 174.090 0.127 0.000 1.351 76 c CA -0.231 56.242 56.329 0.240 0.000 1.744 76 c CB -1.727 40.946 42.510 0.271 0.000 1.890 76 c HN 0.782 nan 8.230 nan 0.000 0.551 77 N N 0.057 118.808 118.700 0.086 0.000 2.648 77 N HA -0.208 4.531 4.740 -0.000 0.000 0.265 77 N C -1.129 174.404 175.510 0.038 0.000 1.100 77 N CA 0.494 53.570 53.050 0.044 0.000 0.715 77 N CB -0.814 37.696 38.487 0.039 0.000 0.881 77 N HN 0.490 nan 8.380 nan 0.000 0.548 78 I N 0.994 121.584 120.570 0.033 0.000 2.785 78 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 78 I C -2.500 173.613 176.117 -0.006 0.000 1.446 78 I CA -1.722 59.589 61.300 0.019 0.000 1.028 78 I CB 1.998 40.019 38.000 0.036 0.000 1.349 78 I HN -0.023 nan 8.210 nan 0.000 0.438 79 P HA 0.175 nan 4.420 nan 0.000 0.276 79 P C 0.557 177.784 177.300 -0.121 0.000 1.230 79 P CA -0.078 62.981 63.100 -0.070 0.000 0.776 79 P CB 0.985 32.649 31.700 -0.060 0.000 0.888 80 c N 1.773 120.233 118.600 -0.233 0.000 2.410 80 c HA -0.122 4.448 4.570 -0.000 0.000 0.281 80 c C 2.934 176.753 174.090 -0.452 0.000 1.318 80 c CA 1.684 57.736 56.329 -0.463 0.000 1.776 80 c CB -1.893 40.003 42.510 -1.023 0.000 1.942 80 c HN 0.711 nan 8.230 nan 0.000 0.508 81 S N 1.836 117.360 115.700 -0.294 0.000 2.402 81 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 81 S C 1.857 176.419 174.600 -0.062 0.000 1.021 81 S CA 1.200 59.314 58.200 -0.144 0.000 0.974 81 S CB -0.476 62.674 63.200 -0.084 0.000 0.800 81 S HN 0.618 nan 8.310 nan 0.000 0.484 82 A N 0.922 123.707 122.820 -0.059 0.000 2.248 82 A HA 0.376 4.695 4.320 -0.000 0.000 0.210 82 A C 1.780 179.365 177.584 0.000 0.000 1.174 82 A CA 0.494 52.519 52.037 -0.020 0.000 0.750 82 A CB -0.627 18.363 19.000 -0.017 0.000 0.780 82 A HN 0.595 nan 8.150 nan 0.000 0.478 83 L N -1.068 120.157 121.223 0.002 0.000 2.667 83 L HA 0.253 4.593 4.340 -0.000 0.000 0.232 83 L C 0.785 177.700 176.870 0.075 0.000 1.138 83 L CA -0.002 54.864 54.840 0.043 0.000 0.921 83 L CB 0.175 42.273 42.059 0.065 0.000 1.180 83 L HN 0.288 nan 8.230 nan 0.000 0.487 84 L N -1.058 120.207 121.223 0.070 0.000 2.741 84 L HA 0.190 4.530 4.340 -0.000 0.000 0.237 84 L C 1.204 178.118 176.870 0.073 0.000 1.178 84 L CA -0.067 54.828 54.840 0.092 0.000 0.973 84 L CB 0.307 42.430 42.059 0.107 0.000 1.255 84 L HN 0.125 nan 8.230 nan 0.000 0.498 85 S N -0.912 114.824 115.700 0.060 0.000 2.617 85 S HA 0.123 4.593 4.470 -0.000 0.000 0.259 85 S C 1.388 176.033 174.600 0.075 0.000 1.301 85 S CA -0.244 57.989 58.200 0.054 0.000 0.984 85 S CB 1.350 64.575 63.200 0.042 0.000 0.954 85 S HN 0.219 nan 8.310 nan 0.000 0.572 86 S N 0.590 116.326 115.700 0.061 0.000 2.478 86 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 86 S C 0.123 174.800 174.600 0.129 0.000 1.008 86 S CA 0.148 58.389 58.200 0.068 0.000 0.928 86 S CB -0.231 62.964 63.200 -0.007 0.000 0.781 86 S HN 0.821 nan 8.310 nan 0.000 0.518 87 D N 1.648 122.102 120.400 0.091 0.000 2.280 87 D HA 0.174 4.813 4.640 -0.000 0.000 0.243 87 D C 1.003 177.325 176.300 0.037 0.000 1.129 87 D CA -0.505 53.546 54.000 0.084 0.000 0.848 87 D CB 0.511 41.350 40.800 0.065 0.000 1.107 87 D HN 0.288 nan 8.370 nan 0.000 0.471 88 I N 0.778 121.322 120.570 -0.043 0.000 3.564 88 I HA -0.003 4.167 4.170 -0.000 0.000 0.294 88 I C 1.103 177.081 176.117 -0.232 0.000 1.289 88 I CA -0.120 61.078 61.300 -0.171 0.000 1.325 88 I CB -0.366 37.440 38.000 -0.322 0.000 1.039 88 I HN 0.174 nan 8.210 nan 0.000 0.474 89 T N 2.114 116.589 114.554 -0.131 0.000 2.597 89 T HA -0.288 4.061 4.350 -0.000 0.000 0.267 89 T C 2.172 176.859 174.700 -0.022 0.000 1.053 89 T CA 2.345 64.445 62.100 -0.000 0.000 1.165 89 T CB -0.425 68.521 68.868 0.130 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.427 90 A N 1.162 123.976 122.820 -0.010 0.000 1.883 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 90 A C 2.660 180.238 177.584 -0.011 0.000 1.186 90 A CA 2.177 54.213 52.037 -0.001 0.000 0.624 90 A CB -1.014 17.993 19.000 0.012 0.000 0.822 90 A HN 0.447 nan 8.150 nan 0.000 0.444 91 S N -0.657 115.028 115.700 -0.025 0.000 2.382 91 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 91 S C 1.873 176.433 174.600 -0.067 0.000 1.027 91 S CA 1.373 59.562 58.200 -0.019 0.000 0.991 91 S CB -0.373 62.816 63.200 -0.019 0.000 0.823 91 S HN 0.345 nan 8.310 nan 0.000 0.469 92 V N 2.416 122.244 119.914 -0.144 0.000 2.358 92 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 92 V C 1.822 177.810 176.094 -0.177 0.000 1.047 92 V CA 1.655 63.823 62.300 -0.220 0.000 1.035 92 V CB -0.912 30.738 31.823 -0.289 0.000 0.658 92 V HN 0.502 nan 8.190 nan 0.000 0.452 93 N N -0.851 117.790 118.700 -0.099 0.000 2.166 93 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 93 N C 1.908 177.395 175.510 -0.038 0.000 1.019 93 N CA 1.561 54.569 53.050 -0.070 0.000 0.856 93 N CB -0.299 38.175 38.487 -0.023 0.000 0.993 93 N HN 0.512 nan 8.380 nan 0.000 0.426 94 c N 0.745 119.341 118.600 -0.007 0.000 2.457 94 c HA 0.149 4.718 4.570 -0.000 0.000 0.278 94 c C 2.848 176.933 174.090 -0.008 0.000 1.309 94 c CA 0.770 57.117 56.329 0.030 0.000 1.735 94 c CB -1.168 41.386 42.510 0.073 0.000 1.992 94 c HN 0.470 nan 8.230 nan 0.000 0.493 95 A N 0.426 123.253 122.820 0.011 0.000 1.908 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 95 A C 2.219 179.841 177.584 0.063 0.000 1.181 95 A CA 1.859 53.967 52.037 0.119 0.000 0.627 95 A CB -0.604 18.455 19.000 0.098 0.000 0.818 95 A HN 0.758 nan 8.150 nan 0.000 0.445 96 K N -0.409 119.926 120.400 -0.109 0.000 2.211 96 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 96 K C 1.978 178.631 176.600 0.089 0.000 1.050 96 K CA 1.365 57.566 56.287 -0.143 0.000 0.945 96 K CB -0.100 32.162 32.500 -0.397 0.000 0.732 96 K HN 0.436 nan 8.250 nan 0.000 0.451 97 K N 0.621 121.048 120.400 0.046 0.000 2.116 97 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 97 K C 2.051 178.676 176.600 0.042 0.000 1.052 97 K CA 0.837 57.179 56.287 0.093 0.000 0.952 97 K CB 0.017 32.596 32.500 0.133 0.000 0.729 97 K HN 0.076 nan 8.250 nan 0.000 0.446 98 I N 1.099 121.563 120.570 -0.176 0.000 2.226 98 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 98 I C 0.699 176.723 176.117 -0.155 0.000 1.100 98 I CA 0.827 61.826 61.300 -0.502 0.000 1.374 98 I CB 0.049 37.516 38.000 -0.889 0.000 1.057 98 I HN -0.160 nan 8.210 nan 0.000 0.413 99 V N 2.231 122.184 119.914 0.066 0.000 2.267 99 V HA 0.039 4.159 4.120 -0.000 0.000 0.254 99 V C 1.268 177.485 176.094 0.205 0.000 1.144 99 V CA 0.331 62.739 62.300 0.178 0.000 0.992 99 V CB 0.346 32.396 31.823 0.378 0.000 1.199 99 V HN 0.386 nan 8.190 nan 0.000 0.493 100 S N 1.539 117.310 115.700 0.118 0.000 2.528 100 S HA 0.077 4.547 4.470 -0.000 0.000 0.219 100 S C 0.414 175.044 174.600 0.051 0.000 0.985 100 S CA 0.241 58.501 58.200 0.099 0.000 0.914 100 S CB -0.039 63.219 63.200 0.097 0.000 0.776 100 S HN 0.825 nan 8.310 nan 0.000 0.526 101 D N -1.497 118.934 120.400 0.051 0.000 2.626 101 D HA 0.468 5.108 4.640 -0.000 0.000 0.278 101 D C 0.995 177.327 176.300 0.053 0.000 1.211 101 D CA -0.329 53.684 54.000 0.023 0.000 0.903 101 D CB 0.517 41.328 40.800 0.019 0.000 1.408 101 D HN -0.060 nan 8.370 nan 0.000 0.454 102 G N -0.647 108.148 108.800 -0.009 0.000 2.564 102 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 102 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 102 G C 0.517 175.399 174.900 -0.030 0.000 1.120 102 G CA 0.430 45.482 45.100 -0.080 0.000 0.752 102 G HN 0.507 nan 8.290 nan 0.000 0.558 103 N N 0.081 118.836 118.700 0.091 0.000 2.187 103 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 103 N C 1.992 177.593 175.510 0.152 0.000 1.152 103 N CA 0.529 53.665 53.050 0.144 0.000 0.872 103 N CB 0.518 39.052 38.487 0.078 0.000 1.025 103 N HN 0.229 nan 8.380 nan 0.000 0.514 104 G N 0.754 109.643 108.800 0.150 0.000 2.509 104 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 104 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 104 G C 1.360 176.168 174.900 -0.153 0.000 1.124 104 G CA 0.197 45.303 45.100 0.010 0.000 0.776 104 G HN 0.225 nan 8.290 nan 0.000 0.547 105 M N 0.878 120.211 119.600 -0.445 0.000 2.632 105 M HA 0.011 4.491 4.480 -0.000 0.000 0.256 105 M C 1.552 177.672 176.300 -0.300 0.000 1.080 105 M CA 0.316 55.161 55.300 -0.758 0.000 1.084 105 M CB -0.185 31.110 32.600 -2.175 0.000 1.439 105 M HN 0.084 nan 8.290 nan 0.000 0.509 106 N N 1.044 119.704 118.700 -0.067 0.000 2.520 106 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 106 N C 1.574 177.086 175.510 0.004 0.000 1.068 106 N CA 0.941 54.074 53.050 0.138 0.000 0.911 106 N CB -0.183 38.375 38.487 0.119 0.000 0.961 106 N HN 0.348 nan 8.380 nan 0.000 0.446 107 A N -0.216 122.491 122.820 -0.189 0.000 2.070 107 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 107 A C 0.504 177.765 177.584 -0.540 0.000 1.159 107 A CA 0.542 52.289 52.037 -0.483 0.000 0.656 107 A CB -0.183 18.251 19.000 -0.944 0.000 0.800 107 A HN 0.266 nan 8.150 nan 0.000 0.453 108 W N 0.140 121.399 121.300 -0.068 0.000 2.278 108 W HA 0.402 5.062 4.660 0.000 0.000 0.317 108 W C 0.545 177.105 176.519 0.069 0.000 1.030 108 W CA -0.891 56.449 57.345 -0.008 0.000 1.334 108 W CB 1.098 30.539 29.460 -0.030 0.000 1.215 108 W HN -0.033 nan 8.180 nan 0.000 0.405 109 V N 3.475 123.489 119.914 0.166 0.000 2.332 109 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 109 V C 2.328 178.475 176.094 0.089 0.000 1.055 109 V CA 2.646 65.009 62.300 0.105 0.000 1.038 109 V CB -1.087 30.764 31.823 0.047 0.000 0.651 109 V HN 0.690 nan 8.190 nan 0.000 0.450 110 A N -0.868 122.021 122.820 0.115 0.000 1.933 110 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 110 A C 1.948 179.505 177.584 -0.045 0.000 1.175 110 A CA 1.949 53.996 52.037 0.017 0.000 0.628 110 A CB -0.841 18.214 19.000 0.091 0.000 0.814 110 A HN 0.772 nan 8.150 nan 0.000 0.444 111 W N 0.546 121.815 121.300 -0.052 0.000 2.379 111 W HA -0.136 4.524 4.660 -0.000 0.000 0.307 111 W C 2.388 178.845 176.519 -0.103 0.000 1.200 111 W CA 1.835 59.116 57.345 -0.107 0.000 1.297 111 W CB -0.205 29.192 29.460 -0.106 0.000 1.140 111 W HN 0.278 nan 8.180 nan 0.000 0.507 112 R N 0.435 120.941 120.500 0.010 0.000 2.083 112 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 112 R C 1.696 177.805 176.300 -0.318 0.000 1.137 112 R CA 2.297 58.276 56.100 -0.202 0.000 0.951 112 R CB -0.829 29.517 30.300 0.077 0.000 0.851 112 R HN 0.373 nan 8.270 nan 0.000 0.434 113 N N -0.831 117.731 118.700 -0.229 0.000 2.290 113 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 113 N C 1.346 176.662 175.510 -0.323 0.000 1.016 113 N CA 0.724 53.635 53.050 -0.232 0.000 0.871 113 N CB 0.230 38.621 38.487 -0.159 0.000 0.987 113 N HN 0.197 nan 8.380 nan 0.000 0.431 114 R N -0.958 119.266 120.500 -0.460 0.000 2.373 114 R HA 0.311 4.651 4.340 -0.000 0.000 0.221 114 R C 0.808 176.765 176.300 -0.571 0.000 0.893 114 R CA 0.124 55.846 56.100 -0.630 0.000 1.049 114 R CB 0.384 29.990 30.300 -1.157 0.000 1.119 114 R HN 0.240 nan 8.270 nan 0.000 0.535 115 c N 0.551 118.817 118.600 -0.558 0.000 2.378 115 c HA 0.168 4.738 4.570 -0.000 0.000 0.389 115 c C 1.075 174.837 174.090 -0.545 0.000 1.394 115 c CA -0.412 55.653 56.329 -0.440 0.000 2.275 115 c CB 0.096 42.361 42.510 -0.408 0.000 2.567 115 c HN 0.270 nan 8.230 nan 0.000 0.556 116 K N 1.130 120.938 120.400 -0.987 0.000 2.472 116 K HA 0.324 4.643 4.320 -0.000 0.000 0.280 116 K C 1.026 177.403 176.600 -0.372 0.000 1.028 116 K CA 1.260 57.064 56.287 -0.805 0.000 1.045 116 K CB -0.151 31.711 32.500 -1.064 0.000 0.902 116 K HN 0.664 nan 8.250 nan 0.000 0.478 117 G N 2.351 111.029 108.800 -0.203 0.000 2.175 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 117 G C 0.080 174.938 174.900 -0.070 0.000 0.982 117 G CA 0.433 45.463 45.100 -0.116 0.000 0.641 117 G HN 0.853 nan 8.290 nan 0.000 0.527 118 T N -2.464 112.057 114.554 -0.055 0.000 2.927 118 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 118 T C -0.446 174.289 174.700 0.057 0.000 1.040 118 T CA 0.165 62.270 62.100 0.008 0.000 1.010 118 T CB 2.270 71.164 68.868 0.044 0.000 1.177 118 T HN 0.028 nan 8.240 nan 0.000 0.546 119 D N 1.527 121.969 120.400 0.070 0.000 2.545 119 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 119 D C 1.716 178.117 176.300 0.169 0.000 1.150 119 D CA -0.382 53.668 54.000 0.084 0.000 1.046 119 D CB -0.258 40.564 40.800 0.036 0.000 1.098 119 D HN 0.528 nan 8.370 nan 0.000 0.502 120 V N 1.456 121.509 119.914 0.232 0.000 2.594 120 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 120 V C 2.046 178.365 176.094 0.376 0.000 1.069 120 V CA 1.540 64.074 62.300 0.390 0.000 1.082 120 V CB -0.811 31.186 31.823 0.291 0.000 0.680 120 V HN 0.484 nan 8.190 nan 0.000 0.469 121 Q N 0.754 120.690 119.800 0.226 0.000 2.291 121 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 121 Q C 2.198 178.287 176.000 0.148 0.000 0.976 121 Q CA 1.625 57.534 55.803 0.177 0.000 0.875 121 Q CB -0.327 28.481 28.738 0.117 0.000 0.927 121 Q HN 0.778 nan 8.270 nan 0.000 0.450 122 A N -0.203 122.677 122.820 0.099 0.000 2.019 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 122 A C 1.239 178.795 177.584 -0.047 0.000 1.164 122 A CA 0.982 53.001 52.037 -0.030 0.000 0.644 122 A CB -0.945 17.964 19.000 -0.152 0.000 0.805 122 A HN 0.632 nan 8.150 nan 0.000 0.449 123 W N -0.005 121.340 121.300 0.074 0.000 2.699 123 W HA 0.106 4.766 4.660 0.001 0.000 0.249 123 W C 1.688 178.247 176.519 0.065 0.000 1.280 123 W CA 0.870 58.266 57.345 0.084 0.000 1.345 123 W CB -0.116 29.415 29.460 0.118 0.000 1.128 123 W HN 0.522 nan 8.180 nan 0.000 0.642 124 I N -2.985 117.726 120.570 0.235 0.000 4.327 124 I HA 0.336 4.506 4.170 -0.000 0.000 0.331 124 I C 0.694 176.866 176.117 0.091 0.000 1.348 124 I CA -0.467 60.924 61.300 0.152 0.000 1.152 124 I CB -0.233 37.855 38.000 0.145 0.000 1.151 124 I HN -0.367 nan 8.210 nan 0.000 0.410 125 R N 2.495 123.038 120.500 0.071 0.000 2.489 125 R HA 0.346 4.686 4.340 -0.000 0.000 0.287 125 R C 1.074 177.392 176.300 0.030 0.000 1.053 125 R CA 0.932 57.058 56.100 0.042 0.000 1.036 125 R CB 0.557 30.872 30.300 0.026 0.000 0.966 125 R HN 0.558 nan 8.270 nan 0.000 0.432 126 G N 1.700 110.516 108.800 0.026 0.000 2.175 126 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 126 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 126 G C 0.069 174.983 174.900 0.023 0.000 0.982 126 G CA -0.269 44.843 45.100 0.020 0.000 0.641 126 G HN 0.625 nan 8.290 nan 0.000 0.527 127 c N 1.599 120.218 118.600 0.032 0.000 2.394 127 c HA 0.601 5.171 4.570 -0.000 0.000 0.362 127 c C 1.025 175.131 174.090 0.025 0.000 1.268 127 c CA -0.899 55.448 56.329 0.030 0.000 1.828 127 c CB 0.519 43.052 42.510 0.039 0.000 2.442 127 c HN 0.413 nan 8.230 nan 0.000 0.549 128 R N 3.211 123.723 120.500 0.020 0.000 2.606 128 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 128 R C 0.079 176.389 176.300 0.017 0.000 1.416 128 R CA 0.040 56.150 56.100 0.017 0.000 1.064 128 R CB -0.795 29.513 30.300 0.013 0.000 1.117 128 R HN 0.517 nan 8.270 nan 0.000 0.543 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502