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 1bvx_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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.380 32.500 -0.201 0.000 1.064 2 V N 5.127 125.022 119.914 -0.032 0.000 2.333 2 V HA 0.398 4.511 4.120 -0.012 0.000 0.274 2 V C -0.259 175.847 176.094 0.020 0.000 1.028 2 V CA -0.522 61.826 62.300 0.081 0.000 0.851 2 V CB 0.183 32.056 31.823 0.083 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.643 122.620 119.950 0.044 0.000 2.410 3 F HA 0.554 5.083 4.527 0.003 0.000 0.334 3 F C 1.293 177.030 175.800 -0.106 0.000 1.134 3 F CA 0.529 58.493 58.000 -0.060 0.000 1.227 3 F CB 0.768 39.674 39.000 -0.156 0.000 1.194 3 F HN 0.531 nan 8.300 nan 0.000 0.571 4 G N 1.425 110.250 108.800 0.041 0.000 2.451 4 G HA2 0.261 4.214 3.960 -0.012 0.000 0.303 4 G HA3 0.261 4.214 3.960 -0.012 0.000 0.303 4 G C 0.695 175.464 174.900 -0.219 0.000 1.166 4 G CA -0.623 44.464 45.100 -0.022 0.000 0.884 4 G HN 0.752 nan 8.290 nan 0.000 0.514 5 R N -0.066 120.305 120.500 -0.215 0.000 2.097 5 R HA -0.155 4.178 4.340 -0.012 0.000 0.236 5 R C 2.346 178.545 176.300 -0.169 0.000 1.135 5 R CA 2.360 58.283 56.100 -0.294 0.000 0.934 5 R CB -0.640 29.709 30.300 0.081 0.000 0.846 5 R HN 0.546 nan 8.270 nan 0.000 0.431 6 c N 0.345 118.914 118.600 -0.051 0.000 2.450 6 c HA -0.010 4.553 4.570 -0.012 0.000 0.279 6 c C 2.513 176.594 174.090 -0.015 0.000 1.335 6 c CA 0.623 56.942 56.329 -0.017 0.000 1.749 6 c CB -0.754 41.761 42.510 0.008 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.735 120.936 120.200 0.002 0.000 2.077 7 E HA -0.247 4.096 4.350 -0.012 0.000 0.193 7 E C 2.042 178.705 176.600 0.105 0.000 0.989 7 E CA 1.167 57.614 56.400 0.078 0.000 0.800 7 E CB -0.170 29.602 29.700 0.119 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.754 121.969 121.223 -0.014 0.000 2.056 8 L HA -0.028 4.305 4.340 -0.012 0.000 0.207 8 L C 2.296 179.039 176.870 -0.211 0.000 1.078 8 L CA 2.037 56.701 54.840 -0.293 0.000 0.749 8 L CB -0.697 41.029 42.059 -0.555 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.241 122.499 122.820 -0.133 0.000 1.892 9 A HA -0.216 4.097 4.320 -0.012 0.000 0.218 9 A C 2.471 180.031 177.584 -0.040 0.000 1.188 9 A CA 2.241 54.244 52.037 -0.057 0.000 0.631 9 A CB -1.325 17.673 19.000 -0.003 0.000 0.822 9 A HN 0.586 nan 8.150 nan 0.000 0.447 10 A N -0.307 122.499 122.820 -0.023 0.000 1.883 10 A HA 0.125 4.438 4.320 -0.012 0.000 0.217 10 A C 2.544 180.124 177.584 -0.007 0.000 1.186 10 A CA 2.386 54.419 52.037 -0.006 0.000 0.624 10 A CB -1.125 17.882 19.000 0.011 0.000 0.822 10 A HN 1.166 nan 8.150 nan 0.000 0.444 11 A N -0.797 122.024 122.820 0.001 0.000 1.933 11 A HA -0.100 4.213 4.320 -0.012 0.000 0.218 11 A C 2.269 179.886 177.584 0.055 0.000 1.175 11 A CA 1.809 53.874 52.037 0.047 0.000 0.628 11 A CB -0.520 18.508 19.000 0.046 0.000 0.814 11 A HN 0.542 nan 8.150 nan 0.000 0.444 12 M N -0.929 118.623 119.600 -0.080 0.000 2.132 12 M HA -0.127 4.346 4.480 -0.012 0.000 0.263 12 M C 2.277 178.518 176.300 -0.098 0.000 1.065 12 M CA 1.925 57.143 55.300 -0.137 0.000 1.122 12 M CB -0.280 32.197 32.600 -0.206 0.000 1.365 12 M HN 0.488 nan 8.290 nan 0.000 0.411 13 K N 0.677 121.040 120.400 -0.062 0.000 2.032 13 K HA -0.215 4.098 4.320 -0.012 0.000 0.209 13 K C 2.115 178.679 176.600 -0.060 0.000 1.048 13 K CA 1.552 57.811 56.287 -0.046 0.000 0.927 13 K CB -0.140 32.349 32.500 -0.019 0.000 0.712 13 K HN 0.156 nan 8.250 nan 0.000 0.441 14 R N -0.336 120.120 120.500 -0.073 0.000 2.152 14 R HA -0.130 4.203 4.340 -0.012 0.000 0.232 14 R C 0.934 177.088 176.300 -0.244 0.000 1.117 14 R CA 1.634 57.644 56.100 -0.150 0.000 0.981 14 R CB -0.118 30.073 30.300 -0.182 0.000 0.870 14 R HN 0.388 nan 8.270 nan 0.000 0.451 15 H N -1.447 117.545 119.070 -0.129 0.000 2.555 15 H HA 0.218 4.766 4.556 -0.013 0.000 0.283 15 H C 0.790 176.004 175.328 -0.190 0.000 1.037 15 H CA 0.637 56.589 56.048 -0.161 0.000 1.169 15 H CB 0.813 30.454 29.762 -0.202 0.000 1.375 15 H HN 0.511 nan 8.280 nan 0.000 0.582 16 G N 0.471 109.224 108.800 -0.078 0.000 2.143 16 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.248 16 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.248 16 G C 0.967 175.802 174.900 -0.109 0.000 0.991 16 G CA 0.466 45.529 45.100 -0.061 0.000 0.689 16 G HN 0.466 nan 8.290 nan 0.000 0.522 17 L N -0.145 120.930 121.223 -0.246 0.000 2.341 17 L HA 0.131 4.464 4.340 -0.012 0.000 0.214 17 L C 1.342 178.117 176.870 -0.158 0.000 1.115 17 L CA 0.487 55.044 54.840 -0.471 0.000 0.820 17 L CB -0.063 41.437 42.059 -0.932 0.000 0.944 17 L HN 0.269 nan 8.230 nan 0.000 0.452 18 D N 1.146 121.537 120.400 -0.016 0.000 2.389 18 D HA -0.071 4.562 4.640 -0.012 0.000 0.263 18 D C 0.611 177.009 176.300 0.165 0.000 1.255 18 D CA 0.543 54.611 54.000 0.113 0.000 0.914 18 D CB 0.134 40.977 40.800 0.072 0.000 1.116 18 D HN 0.057 nan 8.370 nan 0.000 0.502 19 N N 2.328 121.181 118.700 0.254 0.000 2.878 19 N HA -0.297 4.436 4.740 -0.012 0.000 0.247 19 N C -0.780 174.868 175.510 0.230 0.000 1.021 19 N CA 0.305 53.482 53.050 0.212 0.000 0.873 19 N CB -1.673 36.879 38.487 0.109 0.000 1.128 19 N HN 0.553 nan 8.380 nan 0.000 0.571 20 Y N 2.595 123.029 120.300 0.223 0.000 2.650 20 Y HA 0.022 4.566 4.550 -0.011 0.000 0.331 20 Y C 1.238 177.334 175.900 0.326 0.000 1.165 20 Y CA 0.583 58.797 58.100 0.190 0.000 1.473 20 Y CB 0.383 38.883 38.460 0.068 0.000 1.224 20 Y HN 0.036 nan 8.280 nan 0.000 0.533 21 R N 3.832 124.208 120.500 -0.207 0.000 3.770 21 R HA -0.206 4.128 4.340 -0.012 0.000 0.305 21 R C 1.010 177.315 176.300 0.008 0.000 1.184 21 R CA 0.970 57.045 56.100 -0.042 0.000 0.823 21 R CB -2.230 28.177 30.300 0.178 0.000 1.285 21 R HN 1.443 nan 8.270 nan 0.000 0.499 22 G N -1.617 107.167 108.800 -0.028 0.000 2.176 22 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.253 22 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.253 22 G C -0.179 174.596 174.900 -0.209 0.000 0.979 22 G CA 0.442 45.455 45.100 -0.146 0.000 0.641 22 G HN 0.365 nan 8.290 nan 0.000 0.530 23 Y N 2.611 122.971 120.300 0.100 0.000 2.404 23 Y HA 0.517 5.060 4.550 -0.011 0.000 0.344 23 Y C 1.312 177.325 175.900 0.188 0.000 0.970 23 Y CA -0.220 57.911 58.100 0.052 0.000 1.180 23 Y CB 0.998 39.338 38.460 -0.200 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.296 118.136 115.700 0.233 0.000 2.572 24 S HA -0.047 4.416 4.470 -0.012 0.000 0.267 24 S C 1.166 175.960 174.600 0.324 0.000 1.361 24 S CA -0.722 57.620 58.200 0.235 0.000 1.009 24 S CB 0.706 64.003 63.200 0.161 0.000 0.888 24 S HN 0.751 nan 8.310 nan 0.000 0.553 25 L N 2.588 123.988 121.223 0.294 0.000 2.081 25 L HA 0.064 4.397 4.340 -0.012 0.000 0.212 25 L C 2.471 179.506 176.870 0.274 0.000 1.080 25 L CA 2.396 57.423 54.840 0.312 0.000 0.754 25 L CB -1.554 40.611 42.059 0.176 0.000 0.893 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -0.928 108.012 108.800 0.233 0.000 2.450 26 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.220 26 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.220 26 G C 1.493 176.513 174.900 0.200 0.000 1.130 26 G CA 0.858 46.113 45.100 0.258 0.000 0.760 26 G HN 0.484 nan 8.290 nan 0.000 0.557 27 N N 0.194 118.981 118.700 0.144 0.000 2.142 27 N HA -0.110 4.623 4.740 -0.012 0.000 0.186 27 N C 2.006 177.397 175.510 -0.198 0.000 1.023 27 N CA 1.249 54.325 53.050 0.043 0.000 0.852 27 N CB -0.293 38.154 38.487 -0.068 0.000 0.998 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 W N 1.264 122.499 121.300 -0.108 0.000 2.381 28 W HA -0.040 4.613 4.660 -0.012 0.000 0.301 28 W C 2.379 178.758 176.519 -0.234 0.000 1.205 28 W CA 0.099 57.289 57.345 -0.258 0.000 1.285 28 W CB -0.781 28.533 29.460 -0.243 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.365 119.583 119.914 0.056 0.000 2.358 29 V HA -0.331 3.782 4.120 -0.012 0.000 0.246 29 V C 2.198 178.114 176.094 -0.298 0.000 1.047 29 V CA 1.734 64.022 62.300 -0.020 0.000 1.035 29 V CB -1.206 30.663 31.823 0.077 0.000 0.658 29 V HN 0.439 nan 8.190 nan 0.000 0.452 30 c N 0.402 118.670 118.600 -0.553 0.000 2.432 30 c HA -0.113 4.450 4.570 -0.012 0.000 0.277 30 c C 3.099 176.868 174.090 -0.535 0.000 1.249 30 c CA 0.947 56.638 56.329 -1.065 0.000 1.725 30 c CB -1.198 40.930 42.510 -0.638 0.000 2.028 30 c HN 0.583 nan 8.230 nan 0.000 0.477 31 A N 0.423 123.110 122.820 -0.222 0.000 1.877 31 A HA 0.071 4.384 4.320 -0.012 0.000 0.216 31 A C 2.495 179.956 177.584 -0.205 0.000 1.186 31 A CA 2.384 54.338 52.037 -0.139 0.000 0.620 31 A CB -1.260 17.550 19.000 -0.317 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.443 32 A N -0.029 122.665 122.820 -0.210 0.000 1.908 32 A HA -0.189 4.124 4.320 -0.012 0.000 0.218 32 A C 2.070 179.489 177.584 -0.276 0.000 1.181 32 A CA 2.504 54.469 52.037 -0.119 0.000 0.627 32 A CB -0.466 18.558 19.000 0.040 0.000 0.818 32 A HN 0.505 nan 8.150 nan 0.000 0.445 33 K N -0.609 119.420 120.400 -0.618 0.000 2.009 33 K HA -0.134 4.179 4.320 -0.012 0.000 0.210 33 K C 1.307 177.378 176.600 -0.881 0.000 1.049 33 K CA 2.017 57.513 56.287 -1.319 0.000 0.929 33 K CB -0.639 30.804 32.500 -1.763 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 F N 1.096 120.829 119.950 -0.362 0.000 2.615 34 F HA 0.124 4.645 4.527 -0.010 0.000 0.297 34 F C 2.055 177.786 175.800 -0.115 0.000 1.124 34 F CA 0.560 58.440 58.000 -0.200 0.000 1.451 34 F CB -0.061 38.852 39.000 -0.146 0.000 1.103 34 F HN 0.096 nan 8.300 nan 0.000 0.569 35 E N -0.348 119.867 120.200 0.025 0.000 2.122 35 E HA -0.037 4.306 4.350 -0.012 0.000 0.190 35 E C 1.855 178.472 176.600 0.028 0.000 0.977 35 E CA 1.519 57.958 56.400 0.064 0.000 0.820 35 E CB -0.169 29.582 29.700 0.085 0.000 0.770 35 E HN 0.405 nan 8.360 nan 0.000 0.462 36 S N -0.833 114.847 115.700 -0.033 0.000 2.817 36 S HA 0.100 4.563 4.470 -0.012 0.000 0.262 36 S C 0.413 174.980 174.600 -0.055 0.000 1.051 36 S CA 0.162 58.355 58.200 -0.012 0.000 1.185 36 S CB 0.210 63.430 63.200 0.034 0.000 1.152 36 S HN 0.082 nan 8.310 nan 0.000 0.653 37 N N 1.129 119.708 118.700 -0.203 0.000 2.754 37 N HA -0.218 4.515 4.740 -0.012 0.000 0.248 37 N C -0.387 175.012 175.510 -0.184 0.000 1.093 37 N CA 0.889 53.744 53.050 -0.324 0.000 0.699 37 N CB -2.379 36.026 38.487 -0.136 0.000 1.016 37 N HN 0.554 nan 8.380 nan 0.000 0.552 38 F N -3.917 116.018 119.950 -0.025 0.000 2.953 38 F HA -0.272 4.248 4.527 -0.012 0.000 0.292 38 F C 0.784 176.659 175.800 0.125 0.000 0.747 38 F CA 0.797 58.819 58.000 0.036 0.000 1.222 38 F CB -2.137 36.908 39.000 0.074 0.000 1.457 38 F HN 0.456 nan 8.300 nan 0.000 0.383 39 N N 0.924 119.759 118.700 0.225 0.000 2.426 39 N HA 0.299 5.032 4.740 -0.012 0.000 0.257 39 N C 1.176 176.785 175.510 0.165 0.000 1.002 39 N CA 0.605 53.763 53.050 0.180 0.000 0.942 39 N CB 1.188 39.740 38.487 0.107 0.000 1.112 39 N HN 0.204 nan 8.380 nan 0.000 0.499 40 T N 0.825 115.498 114.554 0.197 0.000 2.962 40 T HA -0.137 4.206 4.350 -0.012 0.000 0.270 40 T C 1.015 175.790 174.700 0.125 0.000 1.088 40 T CA 1.206 63.406 62.100 0.166 0.000 1.127 40 T CB -0.099 68.885 68.868 0.194 0.000 0.883 40 T HN 0.586 nan 8.240 nan 0.000 0.493 41 Q N 0.828 120.692 119.800 0.107 0.000 2.403 41 Q HA 0.447 4.780 4.340 -0.012 0.000 0.203 41 Q C 0.866 176.914 176.000 0.080 0.000 0.932 41 Q CA -0.156 55.702 55.803 0.092 0.000 0.945 41 Q CB 0.082 28.863 28.738 0.072 0.000 1.045 41 Q HN 0.697 nan 8.270 nan 0.000 0.511 42 A N 1.830 124.694 122.820 0.073 0.000 2.511 42 A HA 0.256 4.569 4.320 -0.012 0.000 0.242 42 A C 0.390 177.981 177.584 0.013 0.000 1.069 42 A CA 0.322 52.384 52.037 0.042 0.000 0.763 42 A CB 0.101 19.126 19.000 0.042 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.297 114.826 114.554 -0.043 0.000 2.909 43 T HA 0.699 5.042 4.350 -0.012 0.000 0.299 43 T C -0.869 173.748 174.700 -0.139 0.000 1.073 43 T CA -0.974 61.025 62.100 -0.170 0.000 0.999 43 T CB 1.425 70.167 68.868 -0.211 0.000 1.098 43 T HN 0.613 nan 8.240 nan 0.000 0.477 44 N N 0.191 118.781 118.700 -0.184 0.000 2.369 44 N HA 0.560 5.293 4.740 -0.012 0.000 0.287 44 N C -1.338 174.099 175.510 -0.122 0.000 1.067 44 N CA -0.850 52.136 53.050 -0.107 0.000 0.888 44 N CB 2.188 40.645 38.487 -0.051 0.000 1.616 44 N HN 0.580 nan 8.380 nan 0.000 0.482 45 R N 1.257 121.707 120.500 -0.082 0.000 2.357 45 R HA 0.405 4.738 4.340 -0.012 0.000 0.296 45 R C -0.871 175.408 176.300 -0.036 0.000 1.052 45 R CA -0.230 55.831 56.100 -0.064 0.000 0.988 45 R CB 0.226 30.500 30.300 -0.044 0.000 1.025 45 R HN 0.617 nan 8.270 nan 0.000 0.469 46 N N -0.129 118.556 118.700 -0.026 0.000 2.472 46 N HA 0.156 4.889 4.740 -0.012 0.000 0.289 46 N C 0.517 176.021 175.510 -0.010 0.000 1.156 46 N CA -0.258 52.786 53.050 -0.010 0.000 0.940 46 N CB 1.564 40.052 38.487 0.002 0.000 1.200 46 N HN 0.732 nan 8.380 nan 0.000 0.511 47 T N -2.508 112.044 114.554 -0.004 0.000 2.803 47 T HA -0.231 4.112 4.350 -0.012 0.000 0.269 47 T C 1.132 175.826 174.700 -0.009 0.000 1.052 47 T CA 1.436 63.533 62.100 -0.005 0.000 1.136 47 T CB -0.368 68.500 68.868 -0.000 0.000 0.864 47 T HN 0.702 nan 8.240 nan 0.000 0.467 48 D N 1.318 121.711 120.400 -0.011 0.000 2.363 48 D HA 0.170 4.803 4.640 -0.012 0.000 0.226 48 D C 1.700 177.980 176.300 -0.033 0.000 1.020 48 D CA 0.757 54.744 54.000 -0.022 0.000 0.892 48 D CB -0.806 39.978 40.800 -0.026 0.000 0.900 48 D HN 0.669 nan 8.370 nan 0.000 0.531 49 G N 0.065 108.850 108.800 -0.026 0.000 2.217 49 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G C 0.473 175.358 174.900 -0.024 0.000 0.990 49 G CA 0.461 45.545 45.100 -0.026 0.000 0.627 49 G HN 0.829 nan 8.290 nan 0.000 0.522 50 S N -0.303 115.379 115.700 -0.031 0.000 2.624 50 S HA 0.747 5.210 4.470 -0.012 0.000 0.263 50 S C -0.000 174.599 174.600 -0.001 0.000 1.287 50 S CA 0.746 58.937 58.200 -0.015 0.000 0.990 50 S CB 2.010 65.186 63.200 -0.041 0.000 0.950 50 S HN 0.750 nan 8.310 nan 0.000 0.561 51 T N 1.183 115.756 114.554 0.031 0.000 2.909 51 T HA 0.485 4.828 4.350 -0.012 0.000 0.299 51 T C -1.694 172.932 174.700 -0.124 0.000 1.073 51 T CA -0.733 61.303 62.100 -0.107 0.000 0.999 51 T CB 1.483 70.210 68.868 -0.235 0.000 1.098 51 T HN 0.630 nan 8.240 nan 0.000 0.477 52 D N 1.429 121.686 120.400 -0.237 0.000 2.193 52 D HA 0.464 5.097 4.640 -0.012 0.000 0.244 52 D C -0.963 175.164 176.300 -0.288 0.000 1.064 52 D CA -0.030 53.919 54.000 -0.086 0.000 0.845 52 D CB 1.090 41.893 40.800 0.005 0.000 1.148 52 D HN 0.400 nan 8.370 nan 0.000 0.464 53 Y N 0.217 120.573 120.300 0.093 0.000 2.462 53 Y HA 0.531 5.073 4.550 -0.013 0.000 0.346 53 Y C 1.103 177.053 175.900 0.083 0.000 0.976 53 Y CA -0.528 57.620 58.100 0.080 0.000 1.044 53 Y CB 2.178 40.681 38.460 0.072 0.000 1.230 53 Y HN 0.636 nan 8.280 nan 0.000 0.455 54 G N 1.686 110.617 108.800 0.218 0.000 2.741 54 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.222 54 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.222 54 G C 0.610 175.578 174.900 0.113 0.000 1.364 54 G CA -0.071 45.121 45.100 0.153 0.000 0.866 54 G HN 0.878 nan 8.290 nan 0.000 0.555 55 I N -0.367 120.253 120.570 0.084 0.000 2.335 55 I HA -0.061 4.102 4.170 -0.012 0.000 0.251 55 I C 2.104 178.241 176.117 0.033 0.000 1.129 55 I CA 1.692 63.023 61.300 0.052 0.000 1.402 55 I CB -0.110 37.887 38.000 -0.005 0.000 1.069 55 I HN 0.384 nan 8.210 nan 0.000 0.424 56 L N 0.352 121.612 121.223 0.062 0.000 2.769 56 L HA 0.166 4.499 4.340 -0.012 0.000 0.240 56 L C 0.133 177.198 176.870 0.326 0.000 1.163 56 L CA -0.151 54.752 54.840 0.105 0.000 0.962 56 L CB 0.150 42.241 42.059 0.054 0.000 1.258 56 L HN 0.203 nan 8.230 nan 0.000 0.513 57 Q N 1.095 121.032 119.800 0.228 0.000 2.423 57 Q HA -0.195 4.138 4.340 -0.012 0.000 0.332 57 Q C -0.108 176.046 176.000 0.257 0.000 1.355 57 Q CA 0.979 56.915 55.803 0.222 0.000 0.947 57 Q CB -1.666 27.187 28.738 0.193 0.000 1.189 57 Q HN 0.507 nan 8.270 nan 0.000 0.418 58 I N 0.994 121.727 120.570 0.270 0.000 2.556 58 I HA 0.035 4.198 4.170 -0.012 0.000 0.284 58 I C 1.329 177.643 176.117 0.328 0.000 1.114 58 I CA 0.096 61.542 61.300 0.242 0.000 1.418 58 I CB 0.477 38.596 38.000 0.198 0.000 1.394 58 I HN 0.167 nan 8.210 nan 0.000 0.552 59 N N 3.826 122.747 118.700 0.369 0.000 2.514 59 N HA 0.018 4.751 4.740 -0.012 0.000 0.277 59 N C 0.972 176.687 175.510 0.341 0.000 1.126 59 N CA -0.140 53.122 53.050 0.353 0.000 0.978 59 N CB 1.291 39.972 38.487 0.323 0.000 1.106 59 N HN 0.715 nan 8.380 nan 0.000 0.461 60 S N 3.184 119.035 115.700 0.252 0.000 2.515 60 S HA -0.099 4.364 4.470 -0.012 0.000 0.231 60 S C 1.721 176.285 174.600 -0.061 0.000 0.987 60 S CA 0.260 58.544 58.200 0.139 0.000 0.936 60 S CB 0.041 63.365 63.200 0.207 0.000 0.766 60 S HN 0.662 nan 8.310 nan 0.000 0.528 61 R N 0.514 120.909 120.500 -0.177 0.000 2.092 61 R HA 0.042 4.375 4.340 -0.012 0.000 0.231 61 R C 1.075 176.857 176.300 -0.864 0.000 1.119 61 R CA 1.748 57.509 56.100 -0.564 0.000 0.970 61 R CB -0.467 29.402 30.300 -0.719 0.000 0.864 61 R HN 0.669 nan 8.270 nan 0.000 0.440 62 W N -3.375 117.742 121.300 -0.305 0.000 3.097 62 W HA 0.262 4.915 4.660 -0.012 0.000 0.245 62 W C 1.211 177.261 176.519 -0.781 0.000 1.120 62 W CA -0.696 56.239 57.345 -0.683 0.000 1.468 62 W CB -0.212 28.527 29.460 -1.201 0.000 0.851 62 W HN -0.025 nan 8.180 nan 0.000 0.692 63 W N 0.356 121.771 121.300 0.193 0.000 2.762 63 W HA 0.254 4.908 4.660 -0.011 0.000 0.265 63 W C 0.881 177.430 176.519 0.050 0.000 1.263 63 W CA 0.168 57.582 57.345 0.114 0.000 1.411 63 W CB -0.274 29.247 29.460 0.103 0.000 1.065 63 W HN -0.287 nan 8.180 nan 0.000 0.609 64 c N -0.636 118.070 118.600 0.177 0.000 3.171 64 c HA 0.657 5.220 4.570 -0.012 0.000 0.308 64 c C -0.664 173.417 174.090 -0.015 0.000 1.334 64 c CA -1.376 54.990 56.329 0.062 0.000 1.473 64 c CB 1.027 43.546 42.510 0.015 0.000 1.866 64 c HN 0.165 nan 8.230 nan 0.000 0.465 65 N N 0.879 119.549 118.700 -0.051 0.000 2.425 65 N HA 0.466 5.199 4.740 -0.012 0.000 0.268 65 N C 0.006 175.459 175.510 -0.095 0.000 0.991 65 N CA -0.097 52.916 53.050 -0.062 0.000 0.931 65 N CB 1.038 39.498 38.487 -0.046 0.000 1.130 65 N HN 0.851 nan 8.380 nan 0.000 0.493 66 D N 2.182 122.539 120.400 -0.072 0.000 2.469 66 D HA 0.190 4.823 4.640 -0.012 0.000 0.215 66 D C 1.029 177.319 176.300 -0.016 0.000 1.154 66 D CA 0.114 54.076 54.000 -0.064 0.000 0.832 66 D CB -0.413 40.385 40.800 -0.004 0.000 1.008 66 D HN 0.695 nan 8.370 nan 0.000 0.506 67 G N 2.120 110.906 108.800 -0.023 0.000 2.166 67 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.260 67 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.260 67 G C 0.817 175.712 174.900 -0.008 0.000 0.986 67 G CA 0.626 45.717 45.100 -0.016 0.000 0.683 67 G HN 0.677 nan 8.290 nan 0.000 0.527 68 R N -1.579 118.920 120.500 -0.001 0.000 2.544 68 R HA 0.358 4.691 4.340 -0.012 0.000 0.426 68 R C -0.304 175.989 176.300 -0.011 0.000 0.943 68 R CA 0.255 56.355 56.100 -0.000 0.000 1.162 68 R CB -0.040 30.270 30.300 0.017 0.000 1.588 68 R HN 0.146 nan 8.270 nan 0.000 0.563 69 T N 3.114 117.651 114.554 -0.029 0.000 3.053 69 T HA 0.357 4.700 4.350 -0.012 0.000 0.363 69 T C -2.628 172.020 174.700 -0.087 0.000 1.239 69 T CA -1.520 60.545 62.100 -0.059 0.000 1.071 69 T CB 1.575 70.403 68.868 -0.066 0.000 1.089 69 T HN 0.003 nan 8.240 nan 0.000 0.527 70 P HA 0.204 nan 4.420 nan 0.000 0.264 70 P C 1.091 178.322 177.300 -0.115 0.000 1.183 70 P CA 0.801 63.852 63.100 -0.080 0.000 0.763 70 P CB 0.305 31.968 31.700 -0.063 0.000 0.807 71 G N 1.958 110.694 108.800 -0.107 0.000 2.225 71 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.267 71 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.267 71 G C 0.274 175.051 174.900 -0.206 0.000 1.024 71 G CA 0.349 45.371 45.100 -0.129 0.000 0.784 71 G HN 0.751 nan 8.290 nan 0.000 0.507 72 S N -0.694 114.877 115.700 -0.214 0.000 2.616 72 S HA 0.804 5.267 4.470 -0.012 0.000 0.277 72 S C 0.391 174.862 174.600 -0.215 0.000 1.234 72 S CA -0.892 57.124 58.200 -0.307 0.000 1.028 72 S CB 2.007 65.048 63.200 -0.265 0.000 0.988 72 S HN 0.482 nan 8.310 nan 0.000 0.522 73 R N 1.108 121.469 120.500 -0.231 0.000 2.598 73 R HA 0.376 4.709 4.340 -0.012 0.000 0.279 73 R C -0.605 175.637 176.300 -0.096 0.000 0.984 73 R CA -0.688 55.349 56.100 -0.105 0.000 0.999 73 R CB 0.558 30.850 30.300 -0.013 0.000 1.114 73 R HN 0.732 nan 8.270 nan 0.000 0.493 74 N N 2.796 121.467 118.700 -0.047 0.000 3.040 74 N HA 0.115 4.848 4.740 -0.012 0.000 0.305 74 N C 0.815 176.342 175.510 0.030 0.000 1.611 74 N CA -0.112 52.932 53.050 -0.010 0.000 1.049 74 N CB 0.094 38.576 38.487 -0.009 0.000 1.342 74 N HN 0.583 nan 8.380 nan 0.000 0.497 75 L N -0.817 120.416 121.223 0.016 0.000 2.189 75 L HA -0.192 4.141 4.340 -0.012 0.000 0.214 75 L C 1.409 178.406 176.870 0.212 0.000 1.097 75 L CA 0.964 55.853 54.840 0.081 0.000 0.764 75 L CB -0.314 41.708 42.059 -0.062 0.000 0.900 75 L HN 0.459 nan 8.230 nan 0.000 0.436 76 c N -0.757 117.999 118.600 0.260 0.000 2.697 76 c HA 0.125 4.688 4.570 -0.012 0.000 0.267 76 c C 1.239 175.394 174.090 0.107 0.000 1.278 76 c CA -0.630 55.822 56.329 0.205 0.000 1.708 76 c CB -1.366 41.276 42.510 0.221 0.000 1.860 76 c HN 0.589 nan 8.230 nan 0.000 0.589 77 N N 1.720 120.470 118.700 0.083 0.000 2.714 77 N HA -0.175 4.558 4.740 -0.012 0.000 0.253 77 N C -0.709 174.818 175.510 0.027 0.000 1.024 77 N CA 1.370 54.446 53.050 0.043 0.000 0.726 77 N CB -1.041 37.469 38.487 0.038 0.000 0.908 77 N HN 0.764 nan 8.380 nan 0.000 0.542 78 I N -4.075 116.508 120.570 0.022 0.000 2.918 78 I HA 0.604 4.767 4.170 -0.012 0.000 0.301 78 I C -2.977 173.123 176.117 -0.028 0.000 1.312 78 I CA -2.330 58.970 61.300 -0.001 0.000 1.007 78 I CB 2.470 40.472 38.000 0.003 0.000 1.281 78 I HN -0.278 nan 8.210 nan 0.000 0.440 79 P HA 0.254 nan 4.420 nan 0.000 0.275 79 P C 0.306 177.518 177.300 -0.147 0.000 1.227 79 P CA -0.373 62.676 63.100 -0.086 0.000 0.781 79 P CB 0.918 32.578 31.700 -0.067 0.000 0.906 80 c N 0.927 119.363 118.600 -0.275 0.000 2.410 80 c HA -0.141 4.422 4.570 -0.012 0.000 0.281 80 c C 2.644 176.479 174.090 -0.426 0.000 1.318 80 c CA 1.788 57.799 56.329 -0.529 0.000 1.776 80 c CB -1.823 39.935 42.510 -1.254 0.000 1.942 80 c HN 0.680 nan 8.230 nan 0.000 0.508 81 S N 1.913 117.460 115.700 -0.255 0.000 2.399 81 S HA -0.114 4.349 4.470 -0.012 0.000 0.231 81 S C 1.945 176.518 174.600 -0.045 0.000 1.022 81 S CA 1.295 59.435 58.200 -0.100 0.000 0.983 81 S CB -0.520 62.649 63.200 -0.051 0.000 0.803 81 S HN 0.657 nan 8.310 nan 0.000 0.480 82 A N 1.732 124.519 122.820 -0.055 0.000 2.070 82 A HA 0.201 4.514 4.320 -0.012 0.000 0.220 82 A C 2.105 179.684 177.584 -0.009 0.000 1.159 82 A CA 1.030 53.052 52.037 -0.025 0.000 0.656 82 A CB -0.746 18.238 19.000 -0.027 0.000 0.800 82 A HN 0.584 nan 8.150 nan 0.000 0.453 83 L N -0.825 120.393 121.223 -0.009 0.000 2.599 83 L HA 0.078 4.411 4.340 -0.012 0.000 0.230 83 L C 1.365 178.281 176.870 0.077 0.000 1.141 83 L CA 0.183 55.044 54.840 0.034 0.000 0.877 83 L CB -0.169 41.930 42.059 0.065 0.000 1.009 83 L HN 0.350 nan 8.230 nan 0.000 0.447 84 L N -1.701 119.568 121.223 0.077 0.000 2.640 84 L HA 0.151 4.484 4.340 -0.012 0.000 0.230 84 L C 1.350 178.267 176.870 0.078 0.000 1.123 84 L CA -0.178 54.722 54.840 0.101 0.000 0.900 84 L CB 0.225 42.356 42.059 0.121 0.000 1.146 84 L HN 0.081 nan 8.230 nan 0.000 0.484 85 S N -0.529 115.206 115.700 0.057 0.000 2.576 85 S HA 0.015 4.478 4.470 -0.012 0.000 0.272 85 S C 1.474 176.121 174.600 0.078 0.000 1.352 85 S CA -0.152 58.078 58.200 0.051 0.000 1.021 85 S CB 1.219 64.438 63.200 0.031 0.000 0.887 85 S HN 0.202 nan 8.310 nan 0.000 0.542 86 S N 1.203 116.943 115.700 0.067 0.000 2.453 86 S HA -0.011 4.452 4.470 -0.012 0.000 0.231 86 S C 0.370 175.054 174.600 0.141 0.000 1.005 86 S CA 0.492 58.742 58.200 0.084 0.000 0.949 86 S CB -0.245 62.964 63.200 0.014 0.000 0.774 86 S HN 0.798 nan 8.310 nan 0.000 0.510 87 D N 1.501 121.954 120.400 0.088 0.000 2.313 87 D HA 0.144 4.777 4.640 -0.012 0.000 0.239 87 D C 1.010 177.316 176.300 0.010 0.000 1.142 87 D CA -0.493 53.550 54.000 0.072 0.000 0.847 87 D CB 0.553 41.379 40.800 0.044 0.000 1.082 87 D HN 0.309 nan 8.370 nan 0.000 0.480 88 I N 0.873 121.410 120.570 -0.054 0.000 3.444 88 I HA -0.030 4.133 4.170 -0.012 0.000 0.287 88 I C 1.192 177.098 176.117 -0.351 0.000 1.302 88 I CA -0.036 61.141 61.300 -0.205 0.000 1.368 88 I CB -0.243 37.564 38.000 -0.322 0.000 1.048 88 I HN 0.103 nan 8.210 nan 0.000 0.487 89 T N 1.985 116.330 114.554 -0.349 0.000 2.624 89 T HA -0.244 4.099 4.350 -0.012 0.000 0.268 89 T C 2.152 176.732 174.700 -0.199 0.000 1.041 89 T CA 2.173 64.074 62.100 -0.332 0.000 1.159 89 T CB -0.347 68.469 68.868 -0.087 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.434 90 A N 1.034 123.783 122.820 -0.118 0.000 1.933 90 A HA -0.082 4.231 4.320 -0.012 0.000 0.218 90 A C 2.640 180.170 177.584 -0.090 0.000 1.175 90 A CA 1.945 53.936 52.037 -0.077 0.000 0.628 90 A CB -0.846 18.130 19.000 -0.040 0.000 0.814 90 A HN 0.435 nan 8.150 nan 0.000 0.444 91 S N -0.590 115.045 115.700 -0.109 0.000 2.368 91 S HA -0.113 4.350 4.470 -0.012 0.000 0.224 91 S C 1.920 176.421 174.600 -0.165 0.000 1.029 91 S CA 1.381 59.523 58.200 -0.096 0.000 0.988 91 S CB -0.381 62.767 63.200 -0.087 0.000 0.838 91 S HN 0.350 nan 8.310 nan 0.000 0.462 92 V N 2.876 122.630 119.914 -0.268 0.000 2.295 92 V HA -0.165 3.948 4.120 -0.012 0.000 0.246 92 V C 2.086 177.991 176.094 -0.315 0.000 1.049 92 V CA 1.632 63.715 62.300 -0.361 0.000 1.024 92 V CB -0.790 30.762 31.823 -0.453 0.000 0.648 92 V HN 0.411 nan 8.190 nan 0.000 0.447 93 N N -0.668 117.897 118.700 -0.225 0.000 2.223 93 N HA -0.173 4.560 4.740 -0.012 0.000 0.185 93 N C 1.791 177.220 175.510 -0.136 0.000 1.016 93 N CA 1.687 54.634 53.050 -0.172 0.000 0.863 93 N CB -0.843 37.585 38.487 -0.098 0.000 0.983 93 N HN 0.566 nan 8.380 nan 0.000 0.429 94 c N 0.657 119.195 118.600 -0.104 0.000 2.466 94 c HA 0.215 4.778 4.570 -0.012 0.000 0.278 94 c C 2.726 176.731 174.090 -0.142 0.000 1.288 94 c CA 0.836 57.122 56.329 -0.071 0.000 1.722 94 c CB -1.176 41.326 42.510 -0.014 0.000 2.017 94 c HN 0.462 nan 8.230 nan 0.000 0.488 95 A N 0.425 123.183 122.820 -0.105 0.000 1.940 95 A HA -0.196 4.117 4.320 -0.012 0.000 0.219 95 A C 2.188 179.762 177.584 -0.016 0.000 1.176 95 A CA 1.847 53.910 52.037 0.043 0.000 0.631 95 A CB -0.593 18.413 19.000 0.010 0.000 0.814 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.530 119.724 120.400 -0.243 0.000 2.147 96 K HA -0.156 4.157 4.320 -0.012 0.000 0.205 96 K C 2.165 178.758 176.600 -0.012 0.000 1.049 96 K CA 1.621 57.718 56.287 -0.317 0.000 0.936 96 K CB -0.106 31.999 32.500 -0.658 0.000 0.722 96 K HN 0.516 nan 8.250 nan 0.000 0.446 97 K N 1.119 121.485 120.400 -0.057 0.000 2.062 97 K HA -0.044 4.269 4.320 -0.012 0.000 0.205 97 K C 2.002 178.539 176.600 -0.105 0.000 1.051 97 K CA 0.835 57.122 56.287 0.001 0.000 0.941 97 K CB 0.052 32.582 32.500 0.050 0.000 0.719 97 K HN 0.014 nan 8.250 nan 0.000 0.440 98 I N 0.412 120.733 120.570 -0.416 0.000 2.142 98 I HA -0.266 3.897 4.170 -0.012 0.000 0.240 98 I C 2.254 178.232 176.117 -0.231 0.000 1.078 98 I CA 0.982 61.858 61.300 -0.708 0.000 1.343 98 I CB -0.254 37.102 38.000 -1.073 0.000 1.046 98 I HN 0.042 nan 8.210 nan 0.000 0.405 99 V N -0.025 119.909 119.914 0.032 0.000 2.867 99 V HA -0.209 3.904 4.120 -0.012 0.000 0.260 99 V C 2.128 178.317 176.094 0.158 0.000 1.099 99 V CA 2.093 64.488 62.300 0.159 0.000 1.122 99 V CB -0.120 31.940 31.823 0.394 0.000 0.708 99 V HN 0.380 nan 8.190 nan 0.000 0.490 100 S N 0.161 115.958 115.700 0.162 0.000 2.548 100 S HA -0.020 4.443 4.470 -0.012 0.000 0.215 100 S C 1.382 176.040 174.600 0.098 0.000 0.976 100 S CA 0.560 58.850 58.200 0.150 0.000 0.908 100 S CB -0.174 63.138 63.200 0.186 0.000 0.781 100 S HN 0.913 nan 8.310 nan 0.000 0.519 101 D N 0.946 121.394 120.400 0.079 0.000 2.323 101 D HA 0.148 4.781 4.640 -0.012 0.000 0.239 101 D C 1.236 177.562 176.300 0.042 0.000 1.129 101 D CA 0.746 54.795 54.000 0.081 0.000 0.865 101 D CB -0.291 40.605 40.800 0.159 0.000 0.913 101 D HN 0.394 nan 8.370 nan 0.000 0.517 102 G N 1.200 110.025 108.800 0.042 0.000 2.349 102 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.213 102 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.213 102 G C 1.002 175.921 174.900 0.032 0.000 1.044 102 G CA 0.016 45.134 45.100 0.030 0.000 0.633 102 G HN 0.393 nan 8.290 nan 0.000 0.506 103 N N 2.284 120.995 118.700 0.017 0.000 2.280 103 N HA 0.330 5.063 4.740 -0.012 0.000 0.192 103 N C 1.617 177.147 175.510 0.034 0.000 1.109 103 N CA 1.425 54.489 53.050 0.022 0.000 0.855 103 N CB 0.820 39.304 38.487 -0.005 0.000 0.974 103 N HN 1.420 nan 8.380 nan 0.000 0.482 104 G N 2.079 110.901 108.800 0.036 0.000 2.564 104 G HA2 -0.348 3.605 3.960 -0.012 0.000 0.273 104 G HA3 -0.348 3.605 3.960 -0.012 0.000 0.273 104 G C 0.709 175.485 174.900 -0.207 0.000 1.242 104 G CA 0.260 45.371 45.100 0.019 0.000 0.951 104 G HN 0.226 nan 8.290 nan 0.000 0.564 105 M N 1.460 120.676 119.600 -0.640 0.000 2.659 105 M HA 0.030 4.503 4.480 -0.012 0.000 0.243 105 M C 1.995 178.168 176.300 -0.212 0.000 1.111 105 M CA 0.466 55.266 55.300 -0.834 0.000 1.070 105 M CB -0.365 30.799 32.600 -2.393 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.045 119.767 118.700 0.038 0.000 2.519 106 N HA -0.071 4.662 4.740 -0.012 0.000 0.186 106 N C 1.593 177.179 175.510 0.127 0.000 1.062 106 N CA 0.997 54.217 53.050 0.282 0.000 0.910 106 N CB -0.017 38.608 38.487 0.229 0.000 0.958 106 N HN 0.349 nan 8.380 nan 0.000 0.445 107 A N 0.094 122.880 122.820 -0.055 0.000 2.070 107 A HA -0.102 4.211 4.320 -0.012 0.000 0.220 107 A C 0.630 178.024 177.584 -0.317 0.000 1.159 107 A CA 0.510 52.382 52.037 -0.275 0.000 0.656 107 A CB -0.194 18.440 19.000 -0.611 0.000 0.800 107 A HN 0.279 nan 8.150 nan 0.000 0.453 108 W N 0.336 121.644 121.300 0.013 0.000 2.283 108 W HA 0.381 5.034 4.660 -0.011 0.000 0.317 108 W C 0.650 177.251 176.519 0.137 0.000 1.042 108 W CA -0.916 56.465 57.345 0.060 0.000 1.348 108 W CB 0.991 30.463 29.460 0.020 0.000 1.216 108 W HN -0.012 nan 8.180 nan 0.000 0.404 109 V N 3.718 123.774 119.914 0.237 0.000 2.324 109 V HA -0.360 3.753 4.120 -0.012 0.000 0.250 109 V C 2.314 178.499 176.094 0.153 0.000 1.060 109 V CA 2.780 65.178 62.300 0.164 0.000 1.042 109 V CB -1.091 30.792 31.823 0.100 0.000 0.650 109 V HN 0.684 nan 8.190 nan 0.000 0.450 110 A N -1.200 121.731 122.820 0.184 0.000 1.972 110 A HA -0.263 4.050 4.320 -0.012 0.000 0.219 110 A C 1.929 179.584 177.584 0.119 0.000 1.169 110 A CA 1.795 53.904 52.037 0.119 0.000 0.635 110 A CB -0.817 18.281 19.000 0.164 0.000 0.810 110 A HN 0.760 nan 8.150 nan 0.000 0.446 111 W N 0.529 121.869 121.300 0.067 0.000 2.379 111 W HA -0.131 4.522 4.660 -0.013 0.000 0.307 111 W C 2.381 178.907 176.519 0.013 0.000 1.200 111 W CA 1.873 59.224 57.345 0.010 0.000 1.297 111 W CB -0.218 29.218 29.460 -0.039 0.000 1.140 111 W HN 0.255 nan 8.180 nan 0.000 0.507 112 R N 0.149 120.682 120.500 0.055 0.000 2.081 112 R HA -0.175 4.158 4.340 -0.012 0.000 0.235 112 R C 1.703 177.855 176.300 -0.248 0.000 1.131 112 R CA 1.825 57.829 56.100 -0.160 0.000 0.960 112 R CB -0.551 29.814 30.300 0.108 0.000 0.856 112 R HN 0.195 nan 8.270 nan 0.000 0.436 113 N N -0.067 118.544 118.700 -0.148 0.000 2.424 113 N HA -0.023 4.710 4.740 -0.012 0.000 0.178 113 N C 0.906 176.282 175.510 -0.223 0.000 1.060 113 N CA 0.805 53.760 53.050 -0.158 0.000 0.901 113 N CB 0.322 38.748 38.487 -0.102 0.000 0.979 113 N HN 0.283 nan 8.380 nan 0.000 0.451 114 R N -1.597 118.738 120.500 -0.276 0.000 2.517 114 R HA 0.325 4.658 4.340 -0.012 0.000 0.265 114 R C 0.908 177.080 176.300 -0.215 0.000 0.921 114 R CA 0.028 55.926 56.100 -0.336 0.000 1.054 114 R CB 0.508 30.408 30.300 -0.667 0.000 1.340 114 R HN 0.111 nan 8.270 nan 0.000 0.551 115 c N 0.479 118.895 118.600 -0.308 0.000 2.553 115 c HA 0.191 4.754 4.570 -0.012 0.000 0.447 115 c C 0.991 174.803 174.090 -0.464 0.000 1.351 115 c CA -0.474 55.695 56.329 -0.268 0.000 2.354 115 c CB 0.125 42.473 42.510 -0.270 0.000 2.905 115 c HN 0.255 nan 8.230 nan 0.000 0.554 116 K N 1.398 121.210 120.400 -0.980 0.000 2.491 116 K HA 0.285 4.598 4.320 -0.012 0.000 0.279 116 K C 1.127 177.518 176.600 -0.349 0.000 1.026 116 K CA 1.290 57.046 56.287 -0.885 0.000 1.070 116 K CB -0.237 31.589 32.500 -1.123 0.000 0.887 116 K HN 0.674 nan 8.250 nan 0.000 0.481 117 G N 2.542 111.242 108.800 -0.166 0.000 2.162 117 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.260 117 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.260 117 G C 0.151 175.027 174.900 -0.040 0.000 0.976 117 G CA 0.725 45.780 45.100 -0.074 0.000 0.655 117 G HN 0.849 nan 8.290 nan 0.000 0.533 118 T N -2.720 111.820 114.554 -0.023 0.000 2.922 118 T HA 0.570 4.913 4.350 -0.012 0.000 0.281 118 T C -0.227 174.515 174.700 0.071 0.000 1.005 118 T CA 0.155 62.272 62.100 0.027 0.000 0.982 118 T CB 2.125 71.030 68.868 0.061 0.000 1.158 118 T HN 0.093 nan 8.240 nan 0.000 0.566 119 D N 1.081 121.526 120.400 0.074 0.000 2.470 119 D HA 0.182 4.815 4.640 -0.012 0.000 0.226 119 D C 1.568 177.953 176.300 0.141 0.000 1.196 119 D CA -0.474 53.573 54.000 0.078 0.000 0.979 119 D CB -0.078 40.742 40.800 0.033 0.000 1.059 119 D HN 0.516 nan 8.370 nan 0.000 0.515 120 V N 1.752 121.793 119.914 0.212 0.000 2.759 120 V HA -0.161 3.952 4.120 -0.012 0.000 0.256 120 V C 2.023 178.304 176.094 0.312 0.000 1.080 120 V CA 1.091 63.608 62.300 0.362 0.000 1.101 120 V CB -0.485 31.530 31.823 0.320 0.000 0.698 120 V HN 0.479 nan 8.190 nan 0.000 0.477 121 Q N 1.626 121.533 119.800 0.178 0.000 2.226 121 Q HA -0.174 4.159 4.340 -0.012 0.000 0.204 121 Q C 2.138 178.195 176.000 0.095 0.000 0.975 121 Q CA 2.202 58.085 55.803 0.133 0.000 0.866 121 Q CB -0.397 28.391 28.738 0.084 0.000 0.915 121 Q HN 0.737 nan 8.270 nan 0.000 0.440 122 A N -0.320 122.516 122.820 0.026 0.000 2.024 122 A HA -0.166 4.147 4.320 -0.012 0.000 0.220 122 A C 1.621 179.115 177.584 -0.149 0.000 1.164 122 A CA 1.098 53.067 52.037 -0.113 0.000 0.643 122 A CB -1.171 17.683 19.000 -0.243 0.000 0.806 122 A HN 0.577 nan 8.150 nan 0.000 0.451 123 W N 0.133 121.474 121.300 0.070 0.000 2.525 123 W HA 0.049 4.701 4.660 -0.014 0.000 0.259 123 W C 1.654 178.207 176.519 0.058 0.000 1.253 123 W CA 0.921 58.311 57.345 0.075 0.000 1.262 123 W CB -0.119 29.398 29.460 0.095 0.000 1.122 123 W HN 0.506 nan 8.180 nan 0.000 0.607 124 I N -0.494 120.204 120.570 0.213 0.000 4.082 124 I HA 0.276 4.439 4.170 -0.012 0.000 0.337 124 I C 1.103 177.265 176.117 0.075 0.000 1.352 124 I CA -0.599 60.783 61.300 0.137 0.000 1.097 124 I CB -0.561 37.516 38.000 0.129 0.000 1.048 124 I HN -0.240 nan 8.210 nan 0.000 0.393 125 R N 2.178 122.706 120.500 0.047 0.000 2.538 125 R HA 0.230 4.563 4.340 -0.012 0.000 0.282 125 R C 0.865 177.174 176.300 0.015 0.000 1.009 125 R CA 0.984 57.094 56.100 0.016 0.000 1.063 125 R CB 0.115 30.405 30.300 -0.018 0.000 0.945 125 R HN 0.442 nan 8.270 nan 0.000 0.414 126 G N 1.981 110.790 108.800 0.014 0.000 2.234 126 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.260 126 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.260 126 G C 0.076 174.986 174.900 0.017 0.000 0.987 126 G CA 0.187 45.294 45.100 0.012 0.000 0.625 126 G HN 0.761 nan 8.290 nan 0.000 0.532 127 c N 1.045 119.659 118.600 0.024 0.000 2.527 127 c HA 0.616 5.179 4.570 -0.012 0.000 0.396 127 c C 1.158 175.260 174.090 0.019 0.000 1.289 127 c CA -0.672 55.670 56.329 0.022 0.000 2.047 127 c CB 0.685 43.212 42.510 0.029 0.000 2.568 127 c HN 0.563 nan 8.230 nan 0.000 0.573 128 R N 2.405 122.914 120.500 0.014 0.000 2.272 128 R HA 0.450 4.783 4.340 -0.012 0.000 0.334 128 R C -0.677 175.630 176.300 0.011 0.000 1.117 128 R CA -0.179 55.928 56.100 0.011 0.000 0.966 128 R CB -0.175 30.130 30.300 0.008 0.000 1.049 128 R HN 0.566 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 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