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 1rjc_1_B 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 0.000 176.618 176.600 0.029 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 1 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 2 V N 5.401 125.318 119.914 0.006 0.000 2.311 2 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 2 V C -0.182 175.954 176.094 0.069 0.000 1.022 2 V CA -0.576 61.786 62.300 0.103 0.000 0.830 2 V CB 0.138 32.019 31.823 0.096 0.000 1.012 2 V HN 0.572 nan 8.190 nan 0.000 0.452 3 F N 2.669 122.629 119.950 0.017 0.000 2.496 3 F HA 0.485 5.012 4.527 -0.000 0.000 0.344 3 F C 1.370 177.076 175.800 -0.157 0.000 1.155 3 F CA 0.854 58.791 58.000 -0.105 0.000 1.302 3 F CB 0.695 39.556 39.000 -0.232 0.000 1.159 3 F HN 0.525 nan 8.300 nan 0.000 0.595 4 G N 1.800 110.613 108.800 0.022 0.000 2.476 4 G HA2 0.254 4.214 3.960 -0.000 0.000 0.286 4 G HA3 0.254 4.214 3.960 -0.000 0.000 0.286 4 G C 0.682 175.447 174.900 -0.225 0.000 1.177 4 G CA -0.631 44.453 45.100 -0.027 0.000 0.870 4 G HN 0.760 nan 8.290 nan 0.000 0.528 5 R N -0.034 120.369 120.500 -0.162 0.000 2.082 5 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 5 R C 2.331 178.566 176.300 -0.109 0.000 1.136 5 R CA 2.224 58.209 56.100 -0.192 0.000 0.935 5 R CB -0.684 29.747 30.300 0.219 0.000 0.842 5 R HN 0.530 nan 8.270 nan 0.000 0.430 6 c N 0.666 119.258 118.600 -0.014 0.000 2.435 6 c HA -0.022 4.548 4.570 -0.000 0.000 0.279 6 c C 2.538 176.628 174.090 0.001 0.000 1.321 6 c CA 0.723 57.056 56.329 0.007 0.000 1.752 6 c CB -0.775 41.748 42.510 0.022 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.609 120.816 120.200 0.012 0.000 2.077 7 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 7 E C 2.036 178.713 176.600 0.128 0.000 0.989 7 E CA 1.182 57.634 56.400 0.087 0.000 0.800 7 E CB -0.171 29.594 29.700 0.109 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 L N 0.745 121.962 121.223 -0.010 0.000 2.072 8 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 8 L C 2.274 179.014 176.870 -0.217 0.000 1.079 8 L CA 1.998 56.645 54.840 -0.323 0.000 0.752 8 L CB -0.687 40.980 42.059 -0.654 0.000 0.906 8 L HN 0.176 nan 8.230 nan 0.000 0.436 9 A N -0.319 122.431 122.820 -0.116 0.000 1.908 9 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 9 A C 2.456 180.029 177.584 -0.019 0.000 1.181 9 A CA 2.005 54.021 52.037 -0.034 0.000 0.627 9 A CB -1.203 17.814 19.000 0.029 0.000 0.818 9 A HN 0.565 nan 8.150 nan 0.000 0.445 10 A N -0.304 122.514 122.820 -0.003 0.000 1.902 10 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 10 A C 2.514 180.112 177.584 0.022 0.000 1.181 10 A CA 2.100 54.147 52.037 0.017 0.000 0.623 10 A CB -1.010 18.009 19.000 0.031 0.000 0.818 10 A HN 1.069 nan 8.150 nan 0.000 0.443 11 A N -0.572 122.260 122.820 0.020 0.000 1.898 11 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 11 A C 2.256 179.855 177.584 0.026 0.000 1.181 11 A CA 1.766 53.834 52.037 0.052 0.000 0.620 11 A CB -0.532 18.477 19.000 0.016 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.938 118.598 119.600 -0.107 0.000 2.229 12 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 12 M C 2.238 178.487 176.300 -0.085 0.000 1.063 12 M CA 1.876 57.087 55.300 -0.148 0.000 1.114 12 M CB -0.264 32.223 32.600 -0.188 0.000 1.387 12 M HN 0.494 nan 8.290 nan 0.000 0.420 13 K N 0.615 120.993 120.400 -0.036 0.000 2.057 13 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 13 K C 2.000 178.586 176.600 -0.023 0.000 1.050 13 K CA 1.266 57.540 56.287 -0.021 0.000 0.935 13 K CB 0.055 32.557 32.500 0.004 0.000 0.715 13 K HN 0.216 nan 8.250 nan 0.000 0.439 14 R N -0.622 119.877 120.500 -0.002 0.000 2.120 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 14 R C 1.371 177.589 176.300 -0.136 0.000 1.123 14 R CA 1.355 57.426 56.100 -0.048 0.000 0.975 14 R CB -0.254 30.028 30.300 -0.029 0.000 0.866 14 R HN 0.365 nan 8.270 nan 0.000 0.446 15 H N -0.927 118.068 119.070 -0.124 0.000 2.536 15 H HA 0.164 4.720 4.556 -0.000 0.000 0.276 15 H C 0.817 176.020 175.328 -0.207 0.000 1.019 15 H CA 0.619 56.569 56.048 -0.162 0.000 1.159 15 H CB 0.406 30.050 29.762 -0.197 0.000 1.373 15 H HN 0.421 nan 8.280 nan 0.000 0.584 16 G N 0.625 109.364 108.800 -0.101 0.000 2.198 16 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 16 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 16 G C 0.799 175.591 174.900 -0.180 0.000 1.042 16 G CA 0.464 45.501 45.100 -0.105 0.000 0.791 16 G HN 0.482 nan 8.290 nan 0.000 0.502 17 L N -0.540 120.505 121.223 -0.297 0.000 2.529 17 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 17 L C 1.262 178.013 176.870 -0.198 0.000 1.113 17 L CA 0.072 54.574 54.840 -0.564 0.000 0.861 17 L CB 0.135 41.543 42.059 -1.084 0.000 1.012 17 L HN 0.260 nan 8.230 nan 0.000 0.461 18 D N 1.258 121.647 120.400 -0.018 0.000 2.363 18 D HA -0.046 4.594 4.640 -0.000 0.000 0.263 18 D C 0.483 176.885 176.300 0.169 0.000 1.258 18 D CA 0.509 54.583 54.000 0.122 0.000 0.907 18 D CB 0.168 41.018 40.800 0.083 0.000 1.107 18 D HN 0.042 nan 8.370 nan 0.000 0.495 19 N N 2.326 121.184 118.700 0.263 0.000 2.850 19 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 19 N C -0.776 174.869 175.510 0.225 0.000 1.060 19 N CA 0.304 53.482 53.050 0.215 0.000 0.825 19 N CB -1.950 36.604 38.487 0.112 0.000 1.132 19 N HN 0.534 nan 8.380 nan 0.000 0.564 20 Y N 2.709 123.137 120.300 0.215 0.000 2.569 20 Y HA 0.053 4.603 4.550 -0.000 0.000 0.332 20 Y C 1.175 177.265 175.900 0.316 0.000 1.120 20 Y CA 0.457 58.661 58.100 0.173 0.000 1.416 20 Y CB 0.428 38.900 38.460 0.021 0.000 1.210 20 Y HN 0.041 nan 8.280 nan 0.000 0.528 21 R N 3.668 124.037 120.500 -0.219 0.000 3.758 21 R HA -0.210 4.130 4.340 -0.000 0.000 0.299 21 R C 1.015 177.283 176.300 -0.054 0.000 1.182 21 R CA 0.961 57.020 56.100 -0.067 0.000 0.809 21 R CB -2.386 28.014 30.300 0.166 0.000 1.249 21 R HN 1.445 nan 8.270 nan 0.000 0.497 22 G N -1.752 107.014 108.800 -0.056 0.000 2.176 22 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 22 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 22 G C -0.228 174.563 174.900 -0.183 0.000 0.979 22 G CA 0.426 45.435 45.100 -0.151 0.000 0.641 22 G HN 0.357 nan 8.290 nan 0.000 0.530 23 Y N 2.599 122.992 120.300 0.154 0.000 2.454 23 Y HA 0.518 5.068 4.550 -0.000 0.000 0.345 23 Y C 1.288 177.344 175.900 0.260 0.000 0.970 23 Y CA -0.355 57.824 58.100 0.132 0.000 1.204 23 Y CB 0.932 39.365 38.460 -0.046 0.000 1.122 23 Y HN 0.385 nan 8.280 nan 0.000 0.514 24 S N 2.445 118.320 115.700 0.291 0.000 2.566 24 S HA -0.049 4.421 4.470 -0.000 0.000 0.280 24 S C 1.269 176.083 174.600 0.356 0.000 1.343 24 S CA -0.741 57.620 58.200 0.269 0.000 1.036 24 S CB 0.715 64.026 63.200 0.186 0.000 0.866 24 S HN 0.767 nan 8.310 nan 0.000 0.526 25 L N 3.144 124.561 121.223 0.323 0.000 2.051 25 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 25 L C 2.464 179.520 176.870 0.309 0.000 1.076 25 L CA 2.579 57.623 54.840 0.341 0.000 0.758 25 L CB -1.553 40.621 42.059 0.192 0.000 0.890 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.929 108.022 108.800 0.253 0.000 2.475 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 26 G C 1.497 176.518 174.900 0.201 0.000 1.125 26 G CA 0.901 46.161 45.100 0.267 0.000 0.755 26 G HN 0.507 nan 8.290 nan 0.000 0.565 27 N N 0.251 119.039 118.700 0.147 0.000 2.120 27 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 27 N C 1.973 177.344 175.510 -0.232 0.000 1.024 27 N CA 1.344 54.412 53.050 0.030 0.000 0.852 27 N CB -0.302 38.120 38.487 -0.108 0.000 1.003 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.014 122.249 121.300 -0.108 0.000 2.418 28 W HA 0.002 4.662 4.660 0.000 0.000 0.292 28 W C 2.347 178.731 176.519 -0.224 0.000 1.213 28 W CA -0.014 57.172 57.345 -0.267 0.000 1.283 28 W CB -0.762 28.543 29.460 -0.259 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.347 119.613 119.914 0.076 0.000 2.358 29 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 29 V C 2.203 178.172 176.094 -0.208 0.000 1.047 29 V CA 1.756 64.070 62.300 0.023 0.000 1.035 29 V CB -1.215 30.692 31.823 0.140 0.000 0.658 29 V HN 0.420 nan 8.190 nan 0.000 0.452 30 c N 0.480 118.829 118.600 -0.418 0.000 2.429 30 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 30 c C 3.096 176.961 174.090 -0.375 0.000 1.262 30 c CA 0.908 56.733 56.329 -0.839 0.000 1.733 30 c CB -1.221 40.983 42.510 -0.510 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.410 123.133 122.820 -0.161 0.000 1.883 31 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 31 A C 2.494 179.963 177.584 -0.191 0.000 1.186 31 A CA 2.381 54.347 52.037 -0.119 0.000 0.624 31 A CB -1.230 17.542 19.000 -0.380 0.000 0.822 31 A HN 0.870 nan 8.150 nan 0.000 0.444 32 A N -0.136 122.561 122.820 -0.205 0.000 1.933 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 32 A C 2.059 179.464 177.584 -0.298 0.000 1.175 32 A CA 2.410 54.371 52.037 -0.126 0.000 0.628 32 A CB -0.420 18.602 19.000 0.037 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 K N -0.517 119.486 120.400 -0.662 0.000 2.032 33 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 33 K C 1.243 177.256 176.600 -0.978 0.000 1.048 33 K CA 1.945 57.416 56.287 -1.360 0.000 0.927 33 K CB -0.634 30.748 32.500 -1.863 0.000 0.712 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 0.936 120.665 119.950 -0.368 0.000 2.615 34 F HA 0.150 4.677 4.527 0.000 0.000 0.297 34 F C 2.069 177.801 175.800 -0.114 0.000 1.124 34 F CA 0.451 58.328 58.000 -0.205 0.000 1.451 34 F CB 0.062 38.964 39.000 -0.163 0.000 1.103 34 F HN 0.077 nan 8.300 nan 0.000 0.569 35 E N -0.236 119.968 120.200 0.007 0.000 2.075 35 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 35 E C 2.049 178.656 176.600 0.012 0.000 0.969 35 E CA 1.599 58.032 56.400 0.055 0.000 0.815 35 E CB -0.290 29.463 29.700 0.089 0.000 0.776 35 E HN 0.357 nan 8.360 nan 0.000 0.457 36 S N -0.532 115.139 115.700 -0.047 0.000 2.666 36 S HA 0.094 4.564 4.470 -0.000 0.000 0.239 36 S C 0.513 175.069 174.600 -0.074 0.000 1.031 36 S CA 0.257 58.442 58.200 -0.025 0.000 1.015 36 S CB 0.236 63.453 63.200 0.028 0.000 0.981 36 S HN 0.107 nan 8.310 nan 0.000 0.547 37 N N 0.998 119.557 118.700 -0.234 0.000 2.725 37 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 37 N C -0.405 174.998 175.510 -0.178 0.000 1.103 37 N CA 0.901 53.743 53.050 -0.346 0.000 0.707 37 N CB -2.323 36.066 38.487 -0.164 0.000 1.043 37 N HN 0.515 nan 8.380 nan 0.000 0.553 38 F N -3.677 116.241 119.950 -0.054 0.000 2.914 38 F HA -0.259 4.268 4.527 0.000 0.000 0.304 38 F C 0.827 176.683 175.800 0.092 0.000 0.712 38 F CA 0.665 58.672 58.000 0.011 0.000 1.211 38 F CB -2.065 36.970 39.000 0.058 0.000 1.515 38 F HN 0.417 nan 8.300 nan 0.000 0.350 39 N N 1.173 119.998 118.700 0.209 0.000 2.420 39 N HA 0.195 4.935 4.740 -0.000 0.000 0.249 39 N C 1.312 176.914 175.510 0.154 0.000 1.033 39 N CA 0.875 54.023 53.050 0.164 0.000 0.944 39 N CB 1.198 39.742 38.487 0.096 0.000 1.113 39 N HN 0.290 nan 8.380 nan 0.000 0.502 40 T N 0.811 115.477 114.554 0.186 0.000 3.007 40 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 40 T C 1.052 175.825 174.700 0.123 0.000 1.107 40 T CA 1.188 63.386 62.100 0.163 0.000 1.118 40 T CB 0.021 69.008 68.868 0.198 0.000 0.889 40 T HN 0.553 nan 8.240 nan 0.000 0.506 41 Q N 0.621 120.484 119.800 0.104 0.000 2.319 41 Q HA 0.488 4.828 4.340 -0.000 0.000 0.202 41 Q C 0.736 176.784 176.000 0.081 0.000 0.896 41 Q CA -0.281 55.578 55.803 0.092 0.000 0.942 41 Q CB 0.328 29.109 28.738 0.071 0.000 1.083 41 Q HN 0.673 nan 8.270 nan 0.000 0.510 42 A N 1.902 124.766 122.820 0.074 0.000 2.548 42 A HA 0.219 4.539 4.320 -0.000 0.000 0.247 42 A C 0.366 177.959 177.584 0.015 0.000 1.067 42 A CA 0.398 52.461 52.037 0.043 0.000 0.757 42 A CB -0.028 18.997 19.000 0.041 0.000 0.996 42 A HN 0.217 nan 8.150 nan 0.000 0.504 43 T N 0.890 115.422 114.554 -0.036 0.000 2.881 43 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 43 T C -0.936 173.685 174.700 -0.132 0.000 1.000 43 T CA -1.030 60.976 62.100 -0.156 0.000 0.978 43 T CB 1.306 70.069 68.868 -0.174 0.000 0.997 43 T HN 0.561 nan 8.240 nan 0.000 0.443 44 N N 2.122 120.719 118.700 -0.171 0.000 2.310 44 N HA 0.344 5.084 4.740 -0.000 0.000 0.292 44 N C -0.838 174.605 175.510 -0.112 0.000 1.049 44 N CA -0.746 52.244 53.050 -0.099 0.000 0.849 44 N CB 2.912 41.371 38.487 -0.047 0.000 1.532 44 N HN 0.549 nan 8.380 nan 0.000 0.479 45 R N 1.238 121.694 120.500 -0.074 0.000 2.441 45 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 45 R C -0.110 176.175 176.300 -0.025 0.000 1.070 45 R CA -0.164 55.904 56.100 -0.054 0.000 1.047 45 R CB 0.804 31.083 30.300 -0.035 0.000 1.016 45 R HN 0.523 nan 8.270 nan 0.000 0.477 46 N N -0.786 117.906 118.700 -0.012 0.000 2.477 46 N HA 0.092 4.832 4.740 -0.000 0.000 0.284 46 N C 0.878 176.391 175.510 0.006 0.000 1.182 46 N CA -0.509 52.544 53.050 0.005 0.000 0.949 46 N CB 1.398 39.898 38.487 0.021 0.000 1.204 46 N HN 0.558 nan 8.380 nan 0.000 0.526 47 T N -3.004 111.555 114.554 0.009 0.000 3.051 47 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 47 T C 0.868 175.571 174.700 0.005 0.000 1.127 47 T CA 0.952 63.056 62.100 0.007 0.000 1.107 47 T CB -0.264 68.609 68.868 0.009 0.000 0.898 47 T HN 0.661 nan 8.240 nan 0.000 0.517 48 D N 0.535 120.939 120.400 0.007 0.000 2.340 48 D HA 0.224 4.864 4.640 -0.000 0.000 0.217 48 D C 1.599 177.896 176.300 -0.005 0.000 1.081 48 D CA 0.485 54.485 54.000 -0.000 0.000 0.842 48 D CB -0.481 40.319 40.800 0.001 0.000 0.934 48 D HN 0.560 nan 8.370 nan 0.000 0.511 49 G N 0.475 109.275 108.800 0.000 0.000 2.195 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 49 G C 0.447 175.354 174.900 0.012 0.000 0.984 49 G CA 0.406 45.507 45.100 0.002 0.000 0.633 49 G HN 0.782 nan 8.290 nan 0.000 0.525 50 S N -0.523 115.187 115.700 0.016 0.000 2.681 50 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 50 S C -0.028 174.593 174.600 0.034 0.000 1.209 50 S CA 0.630 58.855 58.200 0.042 0.000 0.988 50 S CB 2.198 65.426 63.200 0.047 0.000 1.006 50 S HN 0.725 nan 8.310 nan 0.000 0.558 51 T N 0.971 115.560 114.554 0.058 0.000 2.909 51 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 51 T C -1.769 172.853 174.700 -0.129 0.000 1.073 51 T CA -0.659 61.376 62.100 -0.109 0.000 0.999 51 T CB 1.545 70.241 68.868 -0.286 0.000 1.098 51 T HN 0.620 nan 8.240 nan 0.000 0.477 52 D N 1.236 121.505 120.400 -0.217 0.000 2.198 52 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 52 D C -1.047 175.103 176.300 -0.251 0.000 1.079 52 D CA 0.091 54.048 54.000 -0.072 0.000 0.854 52 D CB 0.733 41.535 40.800 0.002 0.000 1.148 52 D HN 0.377 nan 8.370 nan 0.000 0.456 53 Y N 0.745 121.105 120.300 0.101 0.000 2.376 53 Y HA 0.529 5.079 4.550 0.000 0.000 0.340 53 Y C 1.144 177.096 175.900 0.087 0.000 0.965 53 Y CA -0.438 57.713 58.100 0.086 0.000 1.078 53 Y CB 2.060 40.570 38.460 0.082 0.000 1.193 53 Y HN 0.618 nan 8.280 nan 0.000 0.452 54 G N 1.890 110.819 108.800 0.215 0.000 2.693 54 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.226 54 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.226 54 G C 0.542 175.509 174.900 0.111 0.000 1.354 54 G CA -0.030 45.162 45.100 0.154 0.000 0.873 54 G HN 0.788 nan 8.290 nan 0.000 0.562 55 I N -0.233 120.386 120.570 0.082 0.000 2.315 55 I HA -0.064 4.105 4.170 -0.000 0.000 0.251 55 I C 2.055 178.187 176.117 0.025 0.000 1.125 55 I CA 2.116 63.442 61.300 0.044 0.000 1.392 55 I CB -0.146 37.835 38.000 -0.032 0.000 1.065 55 I HN 0.412 nan 8.210 nan 0.000 0.424 56 L N 0.420 121.679 121.223 0.059 0.000 2.910 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.252 56 L C 0.130 177.181 176.870 0.301 0.000 1.195 56 L CA -0.182 54.719 54.840 0.102 0.000 1.003 56 L CB -0.002 42.087 42.059 0.049 0.000 1.328 56 L HN 0.147 nan 8.230 nan 0.000 0.540 57 Q N 1.087 121.013 119.800 0.210 0.000 2.423 57 Q HA -0.194 4.146 4.340 -0.000 0.000 0.332 57 Q C -0.088 176.056 176.000 0.240 0.000 1.355 57 Q CA 1.006 56.931 55.803 0.203 0.000 0.947 57 Q CB -1.620 27.221 28.738 0.172 0.000 1.189 57 Q HN 0.523 nan 8.270 nan 0.000 0.418 58 I N 1.805 122.534 120.570 0.264 0.000 2.496 58 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 58 I C 1.105 177.424 176.117 0.336 0.000 1.080 58 I CA -0.151 61.297 61.300 0.246 0.000 1.404 58 I CB 0.511 38.636 38.000 0.208 0.000 1.403 58 I HN 0.273 nan 8.210 nan 0.000 0.539 59 N N 3.317 122.240 118.700 0.373 0.000 2.524 59 N HA 0.101 4.840 4.740 -0.000 0.000 0.283 59 N C 0.580 176.315 175.510 0.375 0.000 1.142 59 N CA -0.580 52.688 53.050 0.362 0.000 0.984 59 N CB 1.215 39.876 38.487 0.291 0.000 1.155 59 N HN 0.558 nan 8.380 nan 0.000 0.467 60 S N 0.307 116.190 115.700 0.304 0.000 2.603 60 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 60 S C 1.668 176.299 174.600 0.052 0.000 0.967 60 S CA -0.123 58.197 58.200 0.200 0.000 0.920 60 S CB -0.239 63.112 63.200 0.251 0.000 0.773 60 S HN 0.635 nan 8.310 nan 0.000 0.529 61 R N 0.503 121.023 120.500 0.033 0.000 2.090 61 R HA 0.112 4.452 4.340 -0.000 0.000 0.228 61 R C 0.991 177.048 176.300 -0.405 0.000 1.110 61 R CA 1.511 57.521 56.100 -0.151 0.000 0.973 61 R CB -0.557 29.707 30.300 -0.060 0.000 0.869 61 R HN 0.617 nan 8.270 nan 0.000 0.440 62 W N -3.044 118.058 121.300 -0.330 0.000 3.231 62 W HA 0.246 4.906 4.660 -0.000 0.000 0.234 62 W C 1.201 177.253 176.519 -0.779 0.000 1.099 62 W CA -0.538 56.389 57.345 -0.697 0.000 1.467 62 W CB -0.107 28.641 29.460 -1.187 0.000 0.800 62 W HN -0.011 nan 8.180 nan 0.000 0.739 63 W N -0.023 121.407 121.300 0.216 0.000 2.683 63 W HA 0.218 4.878 4.660 -0.000 0.000 0.267 63 W C 0.934 177.495 176.519 0.070 0.000 1.243 63 W CA 0.369 57.791 57.345 0.130 0.000 1.380 63 W CB -0.409 29.112 29.460 0.102 0.000 1.063 63 W HN -0.307 nan 8.180 nan 0.000 0.599 64 c N -1.179 117.550 118.600 0.215 0.000 3.080 64 c HA 0.556 5.126 4.570 -0.000 0.000 0.307 64 c C -0.468 173.629 174.090 0.011 0.000 1.311 64 c CA -1.322 55.062 56.329 0.091 0.000 1.533 64 c CB 1.028 43.563 42.510 0.041 0.000 1.970 64 c HN 0.278 nan 8.230 nan 0.000 0.467 65 N N 0.900 119.580 118.700 -0.032 0.000 2.437 65 N HA 0.333 5.073 4.740 -0.000 0.000 0.259 65 N C -0.404 175.055 175.510 -0.085 0.000 0.983 65 N CA -0.111 52.910 53.050 -0.047 0.000 0.937 65 N CB 0.982 39.447 38.487 -0.037 0.000 1.122 65 N HN 0.899 nan 8.380 nan 0.000 0.499 66 D N 2.792 123.155 120.400 -0.062 0.000 2.431 66 D HA 0.150 4.790 4.640 -0.000 0.000 0.213 66 D C 1.163 177.458 176.300 -0.008 0.000 1.130 66 D CA 0.116 54.080 54.000 -0.061 0.000 0.834 66 D CB -0.037 40.762 40.800 -0.001 0.000 0.985 66 D HN 0.767 nan 8.370 nan 0.000 0.504 67 G N 2.122 110.913 108.800 -0.014 0.000 2.196 67 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.268 67 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.268 67 G C 0.922 175.822 174.900 0.000 0.000 0.975 67 G CA 0.701 45.795 45.100 -0.010 0.000 0.648 67 G HN 0.652 nan 8.290 nan 0.000 0.538 68 R N -1.123 119.386 120.500 0.015 0.000 2.590 68 R HA 0.380 4.720 4.340 -0.000 0.000 0.410 68 R C -0.296 176.011 176.300 0.012 0.000 1.010 68 R CA 0.294 56.404 56.100 0.017 0.000 1.155 68 R CB 0.107 30.429 30.300 0.036 0.000 1.455 68 R HN 0.156 nan 8.270 nan 0.000 0.567 69 T N 2.856 117.410 114.554 -0.001 0.000 3.250 69 T HA 0.327 4.677 4.350 -0.000 0.000 0.391 69 T C -2.625 172.042 174.700 -0.054 0.000 1.502 69 T CA -1.445 60.644 62.100 -0.019 0.000 1.320 69 T CB 1.461 70.324 68.868 -0.009 0.000 1.102 69 T HN 0.018 nan 8.240 nan 0.000 0.610 70 P HA 0.201 nan 4.420 nan 0.000 0.264 70 P C 1.157 178.399 177.300 -0.096 0.000 1.183 70 P CA 0.995 64.056 63.100 -0.064 0.000 0.763 70 P CB 0.281 31.952 31.700 -0.048 0.000 0.807 71 G N 1.655 110.390 108.800 -0.109 0.000 2.155 71 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 71 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 71 G C 0.409 175.173 174.900 -0.228 0.000 0.983 71 G CA 0.419 45.431 45.100 -0.146 0.000 0.676 71 G HN 0.806 nan 8.290 nan 0.000 0.528 72 S N -1.262 114.303 115.700 -0.226 0.000 2.707 72 S HA 0.879 5.348 4.470 -0.000 0.000 0.276 72 S C 0.388 174.796 174.600 -0.321 0.000 1.179 72 S CA 0.041 58.045 58.200 -0.327 0.000 0.992 72 S CB 2.049 65.108 63.200 -0.235 0.000 1.030 72 S HN 0.775 nan 8.310 nan 0.000 0.554 73 R N 0.256 120.515 120.500 -0.402 0.000 2.875 73 R HA 0.644 4.984 4.340 -0.000 0.000 0.251 73 R C -0.546 175.663 176.300 -0.151 0.000 1.123 73 R CA -0.760 55.178 56.100 -0.272 0.000 1.064 73 R CB 0.413 30.530 30.300 -0.306 0.000 1.205 73 R HN 0.896 nan 8.270 nan 0.000 0.503 74 N N 0.305 118.963 118.700 -0.070 0.000 2.687 74 N HA 0.209 4.949 4.740 -0.000 0.000 0.275 74 N C 0.366 175.907 175.510 0.052 0.000 1.789 74 N CA -0.066 52.984 53.050 0.001 0.000 0.806 74 N CB -0.067 38.416 38.487 -0.005 0.000 1.256 74 N HN 0.617 nan 8.380 nan 0.000 0.500 75 L N -0.677 120.587 121.223 0.068 0.000 2.131 75 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 75 L C 1.485 178.496 176.870 0.235 0.000 1.092 75 L CA 0.974 55.899 54.840 0.142 0.000 0.759 75 L CB -0.219 41.897 42.059 0.095 0.000 0.903 75 L HN 0.457 nan 8.230 nan 0.000 0.435 76 c N -0.402 118.373 118.600 0.292 0.000 2.576 76 c HA 0.083 4.653 4.570 -0.000 0.000 0.267 76 c C 1.332 175.497 174.090 0.125 0.000 1.364 76 c CA -0.345 56.118 56.329 0.224 0.000 1.723 76 c CB -1.787 40.865 42.510 0.237 0.000 1.778 76 c HN 0.719 nan 8.230 nan 0.000 0.572 77 N N 0.961 119.721 118.700 0.101 0.000 2.696 77 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 77 N C -0.607 174.928 175.510 0.042 0.000 1.031 77 N CA 1.106 54.190 53.050 0.058 0.000 0.730 77 N CB -1.238 37.280 38.487 0.051 0.000 0.894 77 N HN 0.761 nan 8.380 nan 0.000 0.544 78 I N -3.881 116.712 120.570 0.038 0.000 2.918 78 I HA 0.698 4.867 4.170 -0.000 0.000 0.301 78 I C -2.744 173.366 176.117 -0.012 0.000 1.312 78 I CA -2.246 59.063 61.300 0.015 0.000 1.007 78 I CB 2.664 40.677 38.000 0.022 0.000 1.281 78 I HN -0.201 nan 8.210 nan 0.000 0.440 79 P HA 0.181 nan 4.420 nan 0.000 0.279 79 P C 0.435 177.657 177.300 -0.131 0.000 1.239 79 P CA -0.206 62.850 63.100 -0.073 0.000 0.789 79 P CB 1.533 33.199 31.700 -0.057 0.000 0.933 80 c N 1.666 120.114 118.600 -0.252 0.000 2.410 80 c HA -0.122 4.447 4.570 -0.000 0.000 0.281 80 c C 2.929 176.775 174.090 -0.407 0.000 1.318 80 c CA 1.735 57.768 56.329 -0.494 0.000 1.776 80 c CB -1.916 39.892 42.510 -1.172 0.000 1.942 80 c HN 0.708 nan 8.230 nan 0.000 0.508 81 S N 1.856 117.408 115.700 -0.246 0.000 2.419 81 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 81 S C 1.907 176.481 174.600 -0.045 0.000 1.016 81 S CA 1.301 59.440 58.200 -0.102 0.000 0.974 81 S CB -0.476 62.692 63.200 -0.053 0.000 0.786 81 S HN 0.654 nan 8.310 nan 0.000 0.492 82 A N 1.603 124.392 122.820 -0.051 0.000 2.067 82 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 82 A C 2.066 179.652 177.584 0.002 0.000 1.158 82 A CA 0.909 52.937 52.037 -0.016 0.000 0.661 82 A CB -0.680 18.311 19.000 -0.015 0.000 0.801 82 A HN 0.583 nan 8.150 nan 0.000 0.452 83 L N -0.814 120.409 121.223 0.001 0.000 2.599 83 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 83 L C 1.060 177.984 176.870 0.089 0.000 1.141 83 L CA 0.124 54.993 54.840 0.049 0.000 0.877 83 L CB -0.088 42.021 42.059 0.083 0.000 1.009 83 L HN 0.321 nan 8.230 nan 0.000 0.447 84 L N -1.485 119.786 121.223 0.080 0.000 2.769 84 L HA 0.183 4.523 4.340 -0.000 0.000 0.240 84 L C 1.126 178.043 176.870 0.078 0.000 1.163 84 L CA -0.133 54.769 54.840 0.105 0.000 0.962 84 L CB 0.399 42.533 42.059 0.126 0.000 1.258 84 L HN 0.076 nan 8.230 nan 0.000 0.513 85 S N -0.900 114.836 115.700 0.060 0.000 2.614 85 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 85 S C 1.386 176.030 174.600 0.074 0.000 1.303 85 S CA -0.320 57.911 58.200 0.052 0.000 1.000 85 S CB 1.472 64.694 63.200 0.036 0.000 0.935 85 S HN 0.193 nan 8.310 nan 0.000 0.551 86 S N 1.273 117.010 115.700 0.062 0.000 2.461 86 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 86 S C 0.473 175.149 174.600 0.126 0.000 1.005 86 S CA 0.293 58.537 58.200 0.073 0.000 0.942 86 S CB -0.205 62.994 63.200 -0.003 0.000 0.776 86 S HN 0.799 nan 8.310 nan 0.000 0.514 87 D N 1.747 122.196 120.400 0.082 0.000 2.280 87 D HA 0.115 4.755 4.640 -0.000 0.000 0.243 87 D C 1.046 177.352 176.300 0.012 0.000 1.129 87 D CA -0.348 53.695 54.000 0.071 0.000 0.848 87 D CB 0.857 41.691 40.800 0.055 0.000 1.107 87 D HN 0.298 nan 8.370 nan 0.000 0.471 88 I N 1.134 121.650 120.570 -0.091 0.000 3.444 88 I HA -0.053 4.116 4.170 -0.000 0.000 0.287 88 I C 1.310 177.241 176.117 -0.310 0.000 1.302 88 I CA -0.146 61.009 61.300 -0.241 0.000 1.368 88 I CB -0.215 37.534 38.000 -0.419 0.000 1.048 88 I HN 0.124 nan 8.210 nan 0.000 0.487 89 T N 2.144 116.575 114.554 -0.206 0.000 2.597 89 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 89 T C 2.167 176.839 174.700 -0.046 0.000 1.053 89 T CA 2.383 64.460 62.100 -0.039 0.000 1.165 89 T CB -0.387 68.546 68.868 0.108 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.427 90 A N 1.095 123.896 122.820 -0.032 0.000 1.908 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 90 A C 2.650 180.212 177.584 -0.037 0.000 1.181 90 A CA 2.167 54.192 52.037 -0.021 0.000 0.627 90 A CB -0.954 18.044 19.000 -0.004 0.000 0.818 90 A HN 0.451 nan 8.150 nan 0.000 0.445 91 S N -0.636 115.030 115.700 -0.057 0.000 2.368 91 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 91 S C 1.909 176.442 174.600 -0.112 0.000 1.030 91 S CA 1.393 59.560 58.200 -0.055 0.000 0.999 91 S CB -0.415 62.751 63.200 -0.058 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.960 122.758 119.914 -0.192 0.000 2.307 92 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 92 V C 2.097 178.046 176.094 -0.242 0.000 1.045 92 V CA 1.560 63.694 62.300 -0.276 0.000 1.024 92 V CB -0.788 30.850 31.823 -0.307 0.000 0.651 92 V HN 0.419 nan 8.190 nan 0.000 0.449 93 N N -0.530 118.082 118.700 -0.147 0.000 2.149 93 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 93 N C 1.840 177.293 175.510 -0.096 0.000 1.019 93 N CA 1.796 54.776 53.050 -0.117 0.000 0.857 93 N CB -0.891 37.566 38.487 -0.050 0.000 0.997 93 N HN 0.564 nan 8.380 nan 0.000 0.426 94 c N 0.861 119.422 118.600 -0.064 0.000 2.457 94 c HA 0.203 4.773 4.570 -0.000 0.000 0.278 94 c C 2.753 176.782 174.090 -0.102 0.000 1.309 94 c CA 0.831 57.135 56.329 -0.042 0.000 1.735 94 c CB -1.207 41.309 42.510 0.009 0.000 1.992 94 c HN 0.464 nan 8.230 nan 0.000 0.493 95 A N 0.360 123.144 122.820 -0.061 0.000 1.940 95 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 95 A C 2.189 179.785 177.584 0.018 0.000 1.176 95 A CA 1.830 53.923 52.037 0.093 0.000 0.631 95 A CB -0.573 18.446 19.000 0.032 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.274 120.001 120.400 -0.209 0.000 2.147 96 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 96 K C 1.983 178.603 176.600 0.033 0.000 1.049 96 K CA 1.541 57.674 56.287 -0.257 0.000 0.936 96 K CB -0.109 32.054 32.500 -0.561 0.000 0.722 96 K HN 0.472 nan 8.250 nan 0.000 0.446 97 K N 0.623 121.009 120.400 -0.024 0.000 2.062 97 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 97 K C 2.068 178.615 176.600 -0.088 0.000 1.051 97 K CA 0.984 57.281 56.287 0.017 0.000 0.941 97 K CB -0.058 32.475 32.500 0.055 0.000 0.719 97 K HN 0.047 nan 8.250 nan 0.000 0.440 98 I N 0.730 121.070 120.570 -0.383 0.000 2.163 98 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 98 I C 2.277 178.231 176.117 -0.270 0.000 1.085 98 I CA 0.996 61.852 61.300 -0.740 0.000 1.347 98 I CB -0.256 37.060 38.000 -1.141 0.000 1.044 98 I HN -0.017 nan 8.210 nan 0.000 0.408 99 V N 0.662 120.591 119.914 0.025 0.000 3.078 99 V HA -0.169 3.951 4.120 -0.000 0.000 0.265 99 V C 2.103 178.294 176.094 0.161 0.000 1.122 99 V CA 2.063 64.468 62.300 0.175 0.000 1.141 99 V CB -0.382 31.720 31.823 0.465 0.000 0.735 99 V HN 0.616 nan 8.190 nan 0.000 0.498 100 S N -2.389 113.392 115.700 0.134 0.000 2.557 100 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 100 S C 1.190 175.839 174.600 0.081 0.000 0.969 100 S CA 0.408 58.680 58.200 0.120 0.000 0.927 100 S CB 0.091 63.374 63.200 0.139 0.000 0.806 100 S HN 0.574 nan 8.310 nan 0.000 0.489 101 D N 1.201 121.638 120.400 0.062 0.000 2.352 101 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 101 D C 1.454 177.767 176.300 0.022 0.000 1.055 101 D CA 1.090 55.133 54.000 0.072 0.000 0.891 101 D CB -0.373 40.525 40.800 0.165 0.000 0.897 101 D HN 0.580 nan 8.370 nan 0.000 0.529 102 G N -1.490 107.324 108.800 0.024 0.000 2.352 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.204 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.204 102 G C 0.964 175.874 174.900 0.017 0.000 1.004 102 G CA 0.247 45.355 45.100 0.013 0.000 0.648 102 G HN 0.510 nan 8.290 nan 0.000 0.491 103 N N 0.560 119.264 118.700 0.006 0.000 2.204 103 N HA 0.605 5.345 4.740 -0.000 0.000 0.219 103 N C 2.146 177.678 175.510 0.037 0.000 1.151 103 N CA 1.190 54.251 53.050 0.018 0.000 0.867 103 N CB 0.108 38.588 38.487 -0.012 0.000 1.043 103 N HN 2.216 nan 8.380 nan 0.000 0.516 104 G N 0.573 109.407 108.800 0.057 0.000 2.582 104 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 104 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 104 G C 1.034 175.840 174.900 -0.156 0.000 1.247 104 G CA 0.732 45.888 45.100 0.094 0.000 0.972 104 G HN 0.472 nan 8.290 nan 0.000 0.557 105 M N 1.550 120.791 119.600 -0.597 0.000 2.659 105 M HA 0.030 4.510 4.480 -0.000 0.000 0.243 105 M C 1.957 178.038 176.300 -0.365 0.000 1.111 105 M CA 0.460 55.209 55.300 -0.918 0.000 1.070 105 M CB -0.364 30.685 32.600 -2.585 0.000 1.525 105 M HN 0.463 nan 8.290 nan 0.000 0.517 106 N N 1.034 119.713 118.700 -0.034 0.000 2.519 106 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 106 N C 1.611 177.161 175.510 0.067 0.000 1.062 106 N CA 0.979 54.161 53.050 0.220 0.000 0.910 106 N CB -0.007 38.595 38.487 0.191 0.000 0.958 106 N HN 0.362 nan 8.380 nan 0.000 0.445 107 A N 0.340 123.079 122.820 -0.134 0.000 2.019 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 107 A C 0.730 178.088 177.584 -0.378 0.000 1.164 107 A CA 0.552 52.377 52.037 -0.353 0.000 0.644 107 A CB -0.250 18.310 19.000 -0.734 0.000 0.805 107 A HN 0.293 nan 8.150 nan 0.000 0.449 108 W N 0.599 121.874 121.300 -0.043 0.000 2.367 108 W HA 0.370 5.030 4.660 -0.000 0.000 0.329 108 W C 0.661 177.248 176.519 0.114 0.000 1.066 108 W CA -0.813 56.541 57.345 0.016 0.000 1.435 108 W CB 0.758 30.192 29.460 -0.042 0.000 1.296 108 W HN 0.020 nan 8.180 nan 0.000 0.401 109 V N 3.657 123.696 119.914 0.207 0.000 2.392 109 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 109 V C 2.307 178.491 176.094 0.150 0.000 1.059 109 V CA 2.619 65.010 62.300 0.152 0.000 1.051 109 V CB -1.007 30.869 31.823 0.088 0.000 0.658 109 V HN 0.664 nan 8.190 nan 0.000 0.455 110 A N -1.070 121.861 122.820 0.185 0.000 1.969 110 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 110 A C 1.941 179.593 177.584 0.115 0.000 1.169 110 A CA 1.709 53.824 52.037 0.129 0.000 0.635 110 A CB -0.803 18.302 19.000 0.174 0.000 0.810 110 A HN 0.763 nan 8.150 nan 0.000 0.445 111 W N 0.620 121.940 121.300 0.032 0.000 2.381 111 W HA -0.131 4.529 4.660 0.000 0.000 0.301 111 W C 2.327 178.818 176.519 -0.048 0.000 1.205 111 W CA 1.762 59.082 57.345 -0.042 0.000 1.285 111 W CB -0.171 29.237 29.460 -0.087 0.000 1.133 111 W HN 0.263 nan 8.180 nan 0.000 0.521 112 R N 0.322 120.880 120.500 0.097 0.000 2.091 112 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 112 R C 1.654 177.795 176.300 -0.266 0.000 1.136 112 R CA 1.954 57.972 56.100 -0.137 0.000 0.959 112 R CB -0.574 29.791 30.300 0.109 0.000 0.856 112 R HN 0.214 nan 8.270 nan 0.000 0.437 113 N N -0.263 118.330 118.700 -0.178 0.000 2.368 113 N HA -0.032 4.708 4.740 -0.000 0.000 0.176 113 N C 1.362 176.696 175.510 -0.293 0.000 1.021 113 N CA 0.799 53.731 53.050 -0.197 0.000 0.888 113 N CB 0.122 38.532 38.487 -0.129 0.000 0.995 113 N HN 0.150 nan 8.380 nan 0.000 0.437 114 R N -0.757 119.512 120.500 -0.385 0.000 2.279 114 R HA 0.311 4.651 4.340 -0.000 0.000 0.195 114 R C 1.391 177.423 176.300 -0.447 0.000 0.905 114 R CA 0.167 55.936 56.100 -0.553 0.000 1.044 114 R CB -0.217 29.410 30.300 -1.121 0.000 1.056 114 R HN 0.232 nan 8.270 nan 0.000 0.535 115 c N 0.308 118.616 118.600 -0.486 0.000 2.478 115 c HA 0.254 4.824 4.570 -0.000 0.000 0.397 115 c C 1.193 174.905 174.090 -0.630 0.000 1.360 115 c CA -0.637 55.412 56.329 -0.466 0.000 2.191 115 c CB 0.217 42.454 42.510 -0.455 0.000 2.654 115 c HN 0.253 nan 8.230 nan 0.000 0.548 116 K N 1.381 121.071 120.400 -1.182 0.000 2.504 116 K HA 0.261 4.580 4.320 -0.000 0.000 0.278 116 K C 1.159 177.516 176.600 -0.405 0.000 1.025 116 K CA 1.280 56.958 56.287 -1.015 0.000 1.093 116 K CB -0.260 31.504 32.500 -1.227 0.000 0.873 116 K HN 0.691 nan 8.250 nan 0.000 0.483 117 G N 2.530 111.215 108.800 -0.192 0.000 2.184 117 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 117 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 117 G C 0.195 175.058 174.900 -0.062 0.000 0.975 117 G CA 0.771 45.817 45.100 -0.090 0.000 0.642 117 G HN 0.855 nan 8.290 nan 0.000 0.536 118 T N -2.614 111.903 114.554 -0.062 0.000 2.910 118 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 118 T C 0.053 174.783 174.700 0.051 0.000 0.989 118 T CA 0.244 62.340 62.100 -0.008 0.000 0.968 118 T CB 1.892 70.760 68.868 -0.000 0.000 1.135 118 T HN 0.089 nan 8.240 nan 0.000 0.562 119 D N 1.018 121.458 120.400 0.067 0.000 2.600 119 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 119 D C 1.615 178.007 176.300 0.155 0.000 1.119 119 D CA -0.272 53.778 54.000 0.083 0.000 1.051 119 D CB -0.586 40.241 40.800 0.046 0.000 1.106 119 D HN 0.518 nan 8.370 nan 0.000 0.491 120 V N 0.383 120.420 119.914 0.205 0.000 2.720 120 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 120 V C 2.275 178.561 176.094 0.320 0.000 1.082 120 V CA 1.930 64.434 62.300 0.340 0.000 1.101 120 V CB -1.654 30.337 31.823 0.279 0.000 0.693 120 V HN 0.436 nan 8.190 nan 0.000 0.479 121 Q N 0.826 120.744 119.800 0.196 0.000 2.226 121 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 121 Q C 2.339 178.415 176.000 0.126 0.000 0.975 121 Q CA 2.333 58.230 55.803 0.156 0.000 0.866 121 Q CB -1.177 27.623 28.738 0.103 0.000 0.915 121 Q HN 1.085 nan 8.270 nan 0.000 0.440 122 A N -0.792 122.074 122.820 0.077 0.000 2.070 122 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 122 A C 1.875 179.387 177.584 -0.120 0.000 1.159 122 A CA 1.184 53.188 52.037 -0.056 0.000 0.656 122 A CB -0.753 18.158 19.000 -0.148 0.000 0.800 122 A HN 0.835 nan 8.150 nan 0.000 0.453 123 W N -0.009 121.343 121.300 0.087 0.000 2.595 123 W HA 0.086 4.746 4.660 -0.000 0.000 0.257 123 W C 1.667 178.235 176.519 0.081 0.000 1.267 123 W CA 0.972 58.378 57.345 0.101 0.000 1.300 123 W CB -0.043 29.495 29.460 0.129 0.000 1.120 123 W HN 0.517 nan 8.180 nan 0.000 0.618 124 I N -3.165 117.539 120.570 0.223 0.000 4.154 124 I HA 0.305 4.475 4.170 -0.000 0.000 0.334 124 I C 1.000 177.166 176.117 0.082 0.000 1.371 124 I CA -0.435 60.955 61.300 0.149 0.000 1.110 124 I CB -0.306 37.781 38.000 0.145 0.000 1.085 124 I HN -0.374 nan 8.210 nan 0.000 0.398 125 R N 1.898 122.429 120.500 0.052 0.000 2.522 125 R HA 0.380 4.720 4.340 -0.000 0.000 0.284 125 R C 1.331 177.638 176.300 0.012 0.000 1.032 125 R CA 1.009 57.121 56.100 0.021 0.000 1.049 125 R CB -0.549 29.746 30.300 -0.008 0.000 0.956 125 R HN 0.951 nan 8.270 nan 0.000 0.422 126 G N 2.049 110.857 108.800 0.014 0.000 2.184 126 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 126 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 126 G C 0.351 175.261 174.900 0.017 0.000 0.975 126 G CA 0.271 45.377 45.100 0.010 0.000 0.642 126 G HN 0.884 nan 8.290 nan 0.000 0.536 127 c N 0.733 119.349 118.600 0.027 0.000 2.463 127 c HA 0.654 5.223 4.570 -0.000 0.000 0.380 127 c C 1.114 175.220 174.090 0.026 0.000 1.264 127 c CA -0.774 55.572 56.329 0.029 0.000 2.161 127 c CB 1.008 43.544 42.510 0.042 0.000 2.515 127 c HN 0.548 nan 8.230 nan 0.000 0.565 128 R N 3.210 123.723 120.500 0.021 0.000 2.196 128 R HA 0.521 4.861 4.340 -0.000 0.000 0.340 128 R C -0.695 175.618 176.300 0.021 0.000 1.043 128 R CA -0.213 55.898 56.100 0.019 0.000 0.883 128 R CB 0.095 30.404 30.300 0.014 0.000 1.078 128 R HN 0.729 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.075 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502