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 1flw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP ASRNLcNIPc 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 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 V N 3.918 123.833 119.914 0.002 0.000 2.333 2 V HA 0.580 4.694 4.120 -0.011 0.000 0.274 2 V C -0.177 175.949 176.094 0.053 0.000 1.028 2 V CA -0.733 61.629 62.300 0.104 0.000 0.851 2 V CB 0.015 31.893 31.823 0.092 0.000 1.000 2 V HN 0.733 nan 8.190 nan 0.000 0.456 3 F N 2.701 122.680 119.950 0.047 0.000 2.410 3 F HA 0.570 5.099 4.527 0.003 0.000 0.334 3 F C 1.260 176.991 175.800 -0.115 0.000 1.134 3 F CA 0.460 58.422 58.000 -0.063 0.000 1.227 3 F CB 0.894 39.797 39.000 -0.163 0.000 1.194 3 F HN 0.532 nan 8.300 nan 0.000 0.571 4 G N 1.727 110.550 108.800 0.038 0.000 2.476 4 G HA2 0.249 4.203 3.960 -0.011 0.000 0.286 4 G HA3 0.249 4.203 3.960 -0.011 0.000 0.286 4 G C 0.703 175.471 174.900 -0.220 0.000 1.177 4 G CA -0.603 44.481 45.100 -0.026 0.000 0.870 4 G HN 0.767 nan 8.290 nan 0.000 0.528 5 R N 0.122 120.490 120.500 -0.220 0.000 2.097 5 R HA -0.156 4.177 4.340 -0.011 0.000 0.236 5 R C 2.345 178.548 176.300 -0.161 0.000 1.135 5 R CA 2.357 58.283 56.100 -0.290 0.000 0.934 5 R CB -0.680 29.675 30.300 0.091 0.000 0.846 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 c N 0.480 119.053 118.600 -0.045 0.000 2.435 6 c HA -0.020 4.543 4.570 -0.011 0.000 0.279 6 c C 2.534 176.615 174.090 -0.014 0.000 1.321 6 c CA 0.678 56.999 56.329 -0.013 0.000 1.752 6 c CB -0.805 41.711 42.510 0.010 0.000 1.959 6 c HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.720 120.920 120.200 0.000 0.000 2.051 7 E HA -0.244 4.100 4.350 -0.011 0.000 0.192 7 E C 2.055 178.718 176.600 0.105 0.000 0.991 7 E CA 1.168 57.613 56.400 0.075 0.000 0.799 7 E CB -0.181 29.585 29.700 0.110 0.000 0.748 7 E HN 0.512 nan 8.360 nan 0.000 0.449 8 L N 0.859 122.075 121.223 -0.011 0.000 2.056 8 L HA -0.054 4.279 4.340 -0.011 0.000 0.207 8 L C 2.298 179.042 176.870 -0.210 0.000 1.078 8 L CA 2.111 56.779 54.840 -0.286 0.000 0.749 8 L CB -0.738 40.978 42.059 -0.572 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.287 122.453 122.820 -0.132 0.000 1.892 9 A HA -0.209 4.104 4.320 -0.011 0.000 0.218 9 A C 2.458 180.021 177.584 -0.035 0.000 1.188 9 A CA 2.205 54.208 52.037 -0.056 0.000 0.631 9 A CB -1.272 17.728 19.000 0.000 0.000 0.822 9 A HN 0.596 nan 8.150 nan 0.000 0.447 10 A N -0.440 122.369 122.820 -0.017 0.000 1.898 10 A HA 0.209 4.522 4.320 -0.011 0.000 0.216 10 A C 2.508 180.095 177.584 0.005 0.000 1.181 10 A CA 2.024 54.062 52.037 0.001 0.000 0.620 10 A CB -0.985 18.024 19.000 0.016 0.000 0.819 10 A HN 1.089 nan 8.150 nan 0.000 0.442 11 A N -0.594 122.235 122.820 0.015 0.000 1.930 11 A HA -0.087 4.226 4.320 -0.011 0.000 0.217 11 A C 2.254 179.891 177.584 0.087 0.000 1.175 11 A CA 1.742 53.823 52.037 0.073 0.000 0.627 11 A CB -0.516 18.521 19.000 0.062 0.000 0.815 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -0.929 118.626 119.600 -0.074 0.000 2.132 12 M HA -0.134 4.339 4.480 -0.011 0.000 0.263 12 M C 2.293 178.537 176.300 -0.093 0.000 1.065 12 M CA 1.929 57.143 55.300 -0.143 0.000 1.122 12 M CB -0.290 32.184 32.600 -0.210 0.000 1.365 12 M HN 0.458 nan 8.290 nan 0.000 0.411 13 K N 0.593 120.961 120.400 -0.053 0.000 2.057 13 K HA -0.215 4.098 4.320 -0.011 0.000 0.207 13 K C 2.117 178.691 176.600 -0.044 0.000 1.049 13 K CA 1.537 57.802 56.287 -0.037 0.000 0.931 13 K CB -0.117 32.376 32.500 -0.011 0.000 0.714 13 K HN 0.160 nan 8.250 nan 0.000 0.440 14 R N -0.281 120.191 120.500 -0.047 0.000 2.120 14 R HA -0.143 4.190 4.340 -0.011 0.000 0.234 14 R C 1.091 177.270 176.300 -0.202 0.000 1.123 14 R CA 1.759 57.789 56.100 -0.117 0.000 0.975 14 R CB -0.156 30.059 30.300 -0.142 0.000 0.866 14 R HN 0.369 nan 8.270 nan 0.000 0.446 15 H N -1.401 117.594 119.070 -0.125 0.000 2.536 15 H HA 0.223 4.771 4.556 -0.013 0.000 0.276 15 H C 0.828 176.044 175.328 -0.186 0.000 1.019 15 H CA 0.725 56.679 56.048 -0.157 0.000 1.159 15 H CB 0.794 30.437 29.762 -0.198 0.000 1.373 15 H HN 0.548 nan 8.280 nan 0.000 0.584 16 G N 0.355 109.112 108.800 -0.072 0.000 2.143 16 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.248 16 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.248 16 G C 0.982 175.817 174.900 -0.109 0.000 0.991 16 G CA 0.440 45.502 45.100 -0.063 0.000 0.689 16 G HN 0.456 nan 8.290 nan 0.000 0.522 17 L N 0.019 121.094 121.223 -0.246 0.000 2.313 17 L HA 0.135 4.468 4.340 -0.011 0.000 0.214 17 L C 1.382 178.165 176.870 -0.145 0.000 1.119 17 L CA 0.536 55.100 54.840 -0.461 0.000 0.809 17 L CB -0.081 41.412 42.059 -0.943 0.000 0.933 17 L HN 0.296 nan 8.230 nan 0.000 0.449 18 D N 0.939 121.336 120.400 -0.006 0.000 2.412 18 D HA -0.052 4.581 4.640 -0.011 0.000 0.257 18 D C 0.458 176.860 176.300 0.171 0.000 1.217 18 D CA 0.499 54.573 54.000 0.122 0.000 0.897 18 D CB 0.118 40.967 40.800 0.080 0.000 1.132 18 D HN 0.116 nan 8.370 nan 0.000 0.493 19 N N 1.568 120.423 118.700 0.260 0.000 2.800 19 N HA -0.308 4.425 4.740 -0.011 0.000 0.250 19 N C -0.896 174.750 175.510 0.225 0.000 1.078 19 N CA 0.400 53.578 53.050 0.214 0.000 0.804 19 N CB -1.611 36.942 38.487 0.110 0.000 1.135 19 N HN 0.496 nan 8.380 nan 0.000 0.565 20 Y N 1.885 122.315 120.300 0.216 0.000 2.569 20 Y HA 0.088 4.632 4.550 -0.010 0.000 0.332 20 Y C 0.908 176.987 175.900 0.298 0.000 1.120 20 Y CA 0.135 58.341 58.100 0.177 0.000 1.416 20 Y CB 0.391 38.890 38.460 0.065 0.000 1.210 20 Y HN 0.050 nan 8.280 nan 0.000 0.528 21 R N 3.927 124.262 120.500 -0.276 0.000 3.641 21 R HA -0.207 4.126 4.340 -0.011 0.000 0.286 21 R C 0.997 177.269 176.300 -0.046 0.000 1.153 21 R CA 0.974 57.012 56.100 -0.104 0.000 0.775 21 R CB -2.276 28.081 30.300 0.096 0.000 1.215 21 R HN 1.462 nan 8.270 nan 0.000 0.474 22 G N -1.694 107.068 108.800 -0.062 0.000 2.179 22 G HA2 -0.377 3.576 3.960 -0.011 0.000 0.260 22 G HA3 -0.377 3.576 3.960 -0.011 0.000 0.260 22 G C -0.226 174.532 174.900 -0.236 0.000 0.977 22 G CA 0.493 45.491 45.100 -0.170 0.000 0.641 22 G HN 0.377 nan 8.290 nan 0.000 0.533 23 Y N 2.373 122.734 120.300 0.103 0.000 2.404 23 Y HA 0.529 5.072 4.550 -0.011 0.000 0.344 23 Y C 1.246 177.252 175.900 0.177 0.000 0.970 23 Y CA -0.291 57.832 58.100 0.039 0.000 1.180 23 Y CB 1.125 39.442 38.460 -0.238 0.000 1.138 23 Y HN 0.373 nan 8.280 nan 0.000 0.510 24 S N 2.278 118.114 115.700 0.227 0.000 2.580 24 S HA -0.027 4.436 4.470 -0.011 0.000 0.266 24 S C 1.171 175.963 174.600 0.320 0.000 1.354 24 S CA -0.715 57.625 58.200 0.232 0.000 1.008 24 S CB 0.721 64.018 63.200 0.161 0.000 0.898 24 S HN 0.742 nan 8.310 nan 0.000 0.555 25 L N 2.594 123.995 121.223 0.297 0.000 2.081 25 L HA 0.050 4.383 4.340 -0.011 0.000 0.212 25 L C 2.483 179.515 176.870 0.270 0.000 1.080 25 L CA 2.415 57.443 54.840 0.314 0.000 0.754 25 L CB -1.586 40.581 42.059 0.180 0.000 0.893 25 L HN 1.021 nan 8.230 nan 0.000 0.433 26 G N -0.956 107.982 108.800 0.230 0.000 2.442 26 G HA2 -0.319 3.634 3.960 -0.011 0.000 0.219 26 G HA3 -0.319 3.634 3.960 -0.011 0.000 0.219 26 G C 1.497 176.513 174.900 0.193 0.000 1.141 26 G CA 0.853 46.106 45.100 0.256 0.000 0.763 26 G HN 0.485 nan 8.290 nan 0.000 0.554 27 N N 0.265 119.051 118.700 0.144 0.000 2.120 27 N HA -0.129 4.604 4.740 -0.011 0.000 0.188 27 N C 2.015 177.401 175.510 -0.207 0.000 1.024 27 N CA 1.361 54.439 53.050 0.047 0.000 0.852 27 N CB -0.309 38.140 38.487 -0.063 0.000 1.003 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.213 122.444 121.300 -0.114 0.000 2.381 28 W HA -0.048 4.605 4.660 -0.011 0.000 0.301 28 W C 2.390 178.766 176.519 -0.238 0.000 1.205 28 W CA 0.110 57.299 57.345 -0.261 0.000 1.285 28 W CB -0.722 28.595 29.460 -0.237 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.449 119.499 119.914 0.055 0.000 2.358 29 V HA -0.321 3.792 4.120 -0.011 0.000 0.246 29 V C 2.162 178.071 176.094 -0.307 0.000 1.047 29 V CA 1.711 63.997 62.300 -0.023 0.000 1.035 29 V CB -1.173 30.698 31.823 0.079 0.000 0.658 29 V HN 0.433 nan 8.190 nan 0.000 0.452 30 c N 0.456 118.719 118.600 -0.561 0.000 2.429 30 c HA -0.087 4.476 4.570 -0.011 0.000 0.277 30 c C 3.086 176.848 174.090 -0.546 0.000 1.262 30 c CA 0.861 56.540 56.329 -1.082 0.000 1.733 30 c CB -1.188 40.930 42.510 -0.653 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.436 123.113 122.820 -0.238 0.000 1.877 31 A HA 0.085 4.398 4.320 -0.011 0.000 0.216 31 A C 2.494 179.947 177.584 -0.218 0.000 1.186 31 A CA 2.308 54.249 52.037 -0.160 0.000 0.620 31 A CB -1.218 17.575 19.000 -0.346 0.000 0.822 31 A HN 0.849 nan 8.150 nan 0.000 0.443 32 A N -0.072 122.618 122.820 -0.216 0.000 1.902 32 A HA -0.158 4.155 4.320 -0.011 0.000 0.217 32 A C 2.061 179.466 177.584 -0.300 0.000 1.181 32 A CA 2.437 54.400 52.037 -0.123 0.000 0.623 32 A CB -0.451 18.581 19.000 0.053 0.000 0.818 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 K N -0.410 119.598 120.400 -0.653 0.000 2.001 33 K HA -0.148 4.165 4.320 -0.011 0.000 0.214 33 K C 1.320 177.397 176.600 -0.871 0.000 1.050 33 K CA 2.105 57.588 56.287 -1.340 0.000 0.934 33 K CB -0.720 30.723 32.500 -1.761 0.000 0.718 33 K HN 0.360 nan 8.250 nan 0.000 0.443 34 F N 1.092 120.820 119.950 -0.370 0.000 2.456 34 F HA 0.104 4.625 4.527 -0.009 0.000 0.298 34 F C 2.129 177.856 175.800 -0.121 0.000 1.104 34 F CA 0.611 58.489 58.000 -0.204 0.000 1.435 34 F CB -0.144 38.766 39.000 -0.150 0.000 1.078 34 F HN 0.111 nan 8.300 nan 0.000 0.546 35 E N -0.254 119.959 120.200 0.021 0.000 2.086 35 E HA -0.052 4.291 4.350 -0.011 0.000 0.190 35 E C 2.005 178.619 176.600 0.024 0.000 0.975 35 E CA 1.593 58.028 56.400 0.059 0.000 0.813 35 E CB -0.227 29.518 29.700 0.075 0.000 0.768 35 E HN 0.399 nan 8.360 nan 0.000 0.457 36 S N -0.882 114.795 115.700 -0.038 0.000 2.787 36 S HA 0.099 4.562 4.470 -0.011 0.000 0.255 36 S C 0.464 175.024 174.600 -0.066 0.000 1.051 36 S CA 0.263 58.452 58.200 -0.019 0.000 1.124 36 S CB 0.269 63.485 63.200 0.027 0.000 1.104 36 S HN 0.092 nan 8.310 nan 0.000 0.623 37 N N 1.071 119.639 118.700 -0.221 0.000 2.754 37 N HA -0.216 4.517 4.740 -0.011 0.000 0.248 37 N C -0.450 174.928 175.510 -0.220 0.000 1.093 37 N CA 0.882 53.724 53.050 -0.347 0.000 0.699 37 N CB -2.430 35.970 38.487 -0.144 0.000 1.016 37 N HN 0.554 nan 8.380 nan 0.000 0.552 38 F N -3.789 116.143 119.950 -0.031 0.000 2.988 38 F HA -0.262 4.258 4.527 -0.012 0.000 0.287 38 F C 0.729 176.594 175.800 0.109 0.000 0.781 38 F CA 0.748 58.764 58.000 0.026 0.000 1.221 38 F CB -2.140 36.901 39.000 0.068 0.000 1.392 38 F HN 0.447 nan 8.300 nan 0.000 0.425 39 N N 0.770 119.599 118.700 0.215 0.000 2.437 39 N HA 0.319 5.052 4.740 -0.011 0.000 0.259 39 N C 1.161 176.765 175.510 0.157 0.000 0.983 39 N CA 0.522 53.677 53.050 0.174 0.000 0.937 39 N CB 1.294 39.844 38.487 0.105 0.000 1.122 39 N HN 0.188 nan 8.380 nan 0.000 0.499 40 T N 0.796 115.462 114.554 0.187 0.000 2.915 40 T HA -0.124 4.219 4.350 -0.011 0.000 0.269 40 T C 0.970 175.744 174.700 0.123 0.000 1.071 40 T CA 1.215 63.410 62.100 0.159 0.000 1.132 40 T CB -0.084 68.897 68.868 0.188 0.000 0.878 40 T HN 0.585 nan 8.240 nan 0.000 0.479 41 Q N 0.869 120.733 119.800 0.106 0.000 2.320 41 Q HA 0.472 4.805 4.340 -0.011 0.000 0.201 41 Q C 0.715 176.761 176.000 0.077 0.000 0.910 41 Q CA -0.258 55.601 55.803 0.092 0.000 0.946 41 Q CB 0.169 28.951 28.738 0.073 0.000 1.062 41 Q HN 0.693 nan 8.270 nan 0.000 0.503 42 A N 1.726 124.588 122.820 0.070 0.000 2.477 42 A HA 0.298 4.611 4.320 -0.011 0.000 0.246 42 A C 0.382 177.967 177.584 0.002 0.000 1.078 42 A CA 0.227 52.287 52.037 0.037 0.000 0.770 42 A CB 0.160 19.182 19.000 0.038 0.000 1.011 42 A HN 0.225 nan 8.150 nan 0.000 0.494 43 T N 0.395 114.917 114.554 -0.053 0.000 2.909 43 T HA 0.703 5.046 4.350 -0.011 0.000 0.299 43 T C -0.974 173.642 174.700 -0.140 0.000 1.073 43 T CA -1.073 60.918 62.100 -0.181 0.000 0.999 43 T CB 1.599 70.325 68.868 -0.238 0.000 1.098 43 T HN 0.565 nan 8.240 nan 0.000 0.477 44 N N 1.046 119.638 118.700 -0.180 0.000 2.425 44 N HA 0.340 5.073 4.740 -0.011 0.000 0.289 44 N C -1.248 174.194 175.510 -0.112 0.000 1.074 44 N CA -0.667 52.323 53.050 -0.101 0.000 0.905 44 N CB 3.300 41.759 38.487 -0.047 0.000 1.586 44 N HN 0.647 nan 8.380 nan 0.000 0.490 45 R N 1.455 121.909 120.500 -0.076 0.000 2.457 45 R HA 0.372 4.705 4.340 -0.011 0.000 0.284 45 R C -0.440 175.845 176.300 -0.024 0.000 1.024 45 R CA -0.409 55.658 56.100 -0.055 0.000 1.025 45 R CB 0.673 30.949 30.300 -0.039 0.000 1.063 45 R HN 0.488 nan 8.270 nan 0.000 0.493 46 N N 0.294 118.988 118.700 -0.010 0.000 2.459 46 N HA 0.092 4.825 4.740 -0.011 0.000 0.288 46 N C 0.685 176.198 175.510 0.004 0.000 1.186 46 N CA -0.180 52.873 53.050 0.005 0.000 0.917 46 N CB 1.726 40.225 38.487 0.021 0.000 1.219 46 N HN 0.706 nan 8.380 nan 0.000 0.525 47 T N -2.250 112.308 114.554 0.008 0.000 2.759 47 T HA -0.219 4.124 4.350 -0.011 0.000 0.269 47 T C 0.924 175.626 174.700 0.003 0.000 1.042 47 T CA 1.484 63.587 62.100 0.005 0.000 1.140 47 T CB -0.376 68.497 68.868 0.008 0.000 0.864 47 T HN 0.628 nan 8.240 nan 0.000 0.455 48 D N 1.389 121.792 120.400 0.005 0.000 2.378 48 D HA 0.190 4.823 4.640 -0.011 0.000 0.227 48 D C 1.674 177.967 176.300 -0.013 0.000 1.012 48 D CA 0.687 54.685 54.000 -0.003 0.000 0.905 48 D CB -0.953 39.846 40.800 -0.000 0.000 0.895 48 D HN 0.690 nan 8.370 nan 0.000 0.532 49 G N -0.123 108.673 108.800 -0.006 0.000 2.199 49 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.254 49 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.254 49 G C 0.498 175.398 174.900 0.000 0.000 0.982 49 G CA 0.541 45.636 45.100 -0.007 0.000 0.632 49 G HN 0.851 nan 8.290 nan 0.000 0.529 50 S N -0.506 115.195 115.700 0.003 0.000 2.655 50 S HA 0.760 5.224 4.470 -0.011 0.000 0.265 50 S C 0.003 174.625 174.600 0.036 0.000 1.240 50 S CA 0.699 58.915 58.200 0.026 0.000 0.986 50 S CB 2.031 65.244 63.200 0.022 0.000 0.985 50 S HN 0.749 nan 8.310 nan 0.000 0.562 51 T N 1.148 115.747 114.554 0.074 0.000 2.909 51 T HA 0.470 4.813 4.350 -0.011 0.000 0.299 51 T C -1.682 172.982 174.700 -0.060 0.000 1.073 51 T CA -0.743 61.321 62.100 -0.059 0.000 0.999 51 T CB 1.475 70.232 68.868 -0.184 0.000 1.098 51 T HN 0.634 nan 8.240 nan 0.000 0.477 52 D N 1.374 121.671 120.400 -0.173 0.000 2.177 52 D HA 0.451 5.084 4.640 -0.011 0.000 0.247 52 D C -0.951 175.199 176.300 -0.250 0.000 1.063 52 D CA -0.021 53.953 54.000 -0.043 0.000 0.867 52 D CB 1.228 42.042 40.800 0.024 0.000 1.168 52 D HN 0.413 nan 8.370 nan 0.000 0.445 53 Y N 0.024 120.382 120.300 0.097 0.000 2.425 53 Y HA 0.501 5.043 4.550 -0.013 0.000 0.344 53 Y C 1.050 177.001 175.900 0.085 0.000 0.969 53 Y CA -0.393 57.757 58.100 0.083 0.000 1.052 53 Y CB 2.224 40.730 38.460 0.077 0.000 1.215 53 Y HN 0.659 nan 8.280 nan 0.000 0.451 54 G N 1.692 110.620 108.800 0.213 0.000 2.693 54 G HA2 -0.305 3.648 3.960 -0.011 0.000 0.226 54 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.226 54 G C 0.503 175.469 174.900 0.111 0.000 1.354 54 G CA -0.025 45.167 45.100 0.153 0.000 0.873 54 G HN 0.810 nan 8.290 nan 0.000 0.562 55 I N -0.230 120.389 120.570 0.081 0.000 2.264 55 I HA -0.017 4.146 4.170 -0.011 0.000 0.248 55 I C 2.110 178.246 176.117 0.032 0.000 1.111 55 I CA 2.020 63.348 61.300 0.047 0.000 1.382 55 I CB -0.117 37.869 38.000 -0.024 0.000 1.060 55 I HN 0.405 nan 8.210 nan 0.000 0.418 56 L N 0.354 121.616 121.223 0.065 0.000 2.857 56 L HA 0.214 4.547 4.340 -0.011 0.000 0.249 56 L C 0.121 177.189 176.870 0.329 0.000 1.172 56 L CA -0.163 54.745 54.840 0.113 0.000 0.980 56 L CB 0.023 42.127 42.059 0.075 0.000 1.299 56 L HN 0.162 nan 8.230 nan 0.000 0.535 57 Q N 1.138 121.074 119.800 0.228 0.000 2.431 57 Q HA -0.195 4.138 4.340 -0.011 0.000 0.344 57 Q C -0.105 176.045 176.000 0.251 0.000 1.384 57 Q CA 0.988 56.922 55.803 0.219 0.000 0.984 57 Q CB -1.607 27.245 28.738 0.190 0.000 1.204 57 Q HN 0.509 nan 8.270 nan 0.000 0.392 58 I N 1.069 121.797 120.570 0.263 0.000 2.556 58 I HA 0.025 4.188 4.170 -0.011 0.000 0.284 58 I C 1.357 177.661 176.117 0.312 0.000 1.114 58 I CA 0.104 61.537 61.300 0.222 0.000 1.418 58 I CB 0.449 38.559 38.000 0.183 0.000 1.394 58 I HN 0.173 nan 8.210 nan 0.000 0.552 59 N N 3.894 122.799 118.700 0.341 0.000 2.520 59 N HA -0.004 4.729 4.740 -0.011 0.000 0.273 59 N C 1.020 176.759 175.510 0.381 0.000 1.155 59 N CA -0.068 53.201 53.050 0.364 0.000 0.967 59 N CB 1.183 39.878 38.487 0.347 0.000 1.092 59 N HN 0.719 nan 8.380 nan 0.000 0.457 60 S N 3.362 119.236 115.700 0.291 0.000 2.489 60 S HA -0.080 4.384 4.470 -0.011 0.000 0.228 60 S C 1.761 176.367 174.600 0.010 0.000 0.995 60 S CA 0.286 58.595 58.200 0.183 0.000 0.934 60 S CB 0.017 63.360 63.200 0.237 0.000 0.771 60 S HN 0.690 nan 8.310 nan 0.000 0.522 61 R N -0.188 120.277 120.500 -0.058 0.000 2.096 61 R HA -0.016 4.317 4.340 -0.011 0.000 0.235 61 R C 1.200 177.089 176.300 -0.687 0.000 1.127 61 R CA 1.881 57.750 56.100 -0.386 0.000 0.968 61 R CB -0.121 29.904 30.300 -0.458 0.000 0.861 61 R HN 0.628 nan 8.270 nan 0.000 0.440 62 W N -2.864 118.267 121.300 -0.282 0.000 2.968 62 W HA 0.234 4.886 4.660 -0.012 0.000 0.253 62 W C 1.190 177.242 176.519 -0.779 0.000 1.150 62 W CA -0.716 56.230 57.345 -0.666 0.000 1.463 62 W CB -0.182 28.593 29.460 -1.143 0.000 0.906 62 W HN 0.009 nan 8.180 nan 0.000 0.650 63 W N 0.126 121.548 121.300 0.203 0.000 2.683 63 W HA 0.244 4.897 4.660 -0.011 0.000 0.267 63 W C 0.868 177.418 176.519 0.052 0.000 1.243 63 W CA 0.191 57.605 57.345 0.116 0.000 1.380 63 W CB -0.335 29.184 29.460 0.097 0.000 1.063 63 W HN -0.298 nan 8.180 nan 0.000 0.599 64 c N -0.701 118.012 118.600 0.188 0.000 3.171 64 c HA 0.674 5.237 4.570 -0.011 0.000 0.308 64 c C -0.644 173.438 174.090 -0.014 0.000 1.334 64 c CA -1.376 54.991 56.329 0.065 0.000 1.473 64 c CB 1.014 43.534 42.510 0.015 0.000 1.866 64 c HN 0.168 nan 8.230 nan 0.000 0.465 65 N N 0.795 119.463 118.700 -0.053 0.000 2.425 65 N HA 0.472 5.205 4.740 -0.011 0.000 0.268 65 N C 0.041 175.491 175.510 -0.100 0.000 0.991 65 N CA -0.098 52.913 53.050 -0.065 0.000 0.931 65 N CB 1.037 39.495 38.487 -0.050 0.000 1.130 65 N HN 0.848 nan 8.380 nan 0.000 0.493 66 D N 2.239 122.594 120.400 -0.075 0.000 2.469 66 D HA 0.188 4.821 4.640 -0.011 0.000 0.213 66 D C 1.056 177.346 176.300 -0.015 0.000 1.135 66 D CA 0.130 54.090 54.000 -0.065 0.000 0.834 66 D CB -0.374 40.425 40.800 -0.003 0.000 1.009 66 D HN 0.690 nan 8.370 nan 0.000 0.507 67 G N 2.085 110.871 108.800 -0.023 0.000 2.175 67 G HA2 -0.388 3.565 3.960 -0.011 0.000 0.265 67 G HA3 -0.388 3.565 3.960 -0.011 0.000 0.265 67 G C 0.845 175.741 174.900 -0.008 0.000 0.979 67 G CA 0.650 45.740 45.100 -0.017 0.000 0.663 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.357 119.144 120.500 0.002 0.000 2.544 68 R HA 0.357 4.690 4.340 -0.011 0.000 0.426 68 R C -0.252 176.047 176.300 -0.002 0.000 0.943 68 R CA 0.199 56.302 56.100 0.005 0.000 1.162 68 R CB 0.026 30.340 30.300 0.023 0.000 1.588 68 R HN 0.179 nan 8.270 nan 0.000 0.563 69 T N 3.059 117.603 114.554 -0.018 0.000 2.794 69 T HA 0.412 4.756 4.350 -0.011 0.000 0.280 69 T C -2.595 172.059 174.700 -0.075 0.000 0.987 69 T CA -1.599 60.478 62.100 -0.038 0.000 0.993 69 T CB 1.922 70.766 68.868 -0.040 0.000 0.939 69 T HN -0.010 nan 8.240 nan 0.000 0.449 70 P HA 0.339 nan 4.420 nan 0.000 0.267 70 P C 0.248 177.457 177.300 -0.151 0.000 1.209 70 P CA 0.092 63.135 63.100 -0.094 0.000 0.763 70 P CB 0.292 31.946 31.700 -0.077 0.000 0.816 71 A N 2.056 124.784 122.820 -0.154 0.000 2.832 71 A HA -0.195 4.118 4.320 -0.011 0.000 0.280 71 A C 0.898 178.293 177.584 -0.315 0.000 1.464 71 A CA 0.866 52.774 52.037 -0.214 0.000 0.804 71 A CB -2.311 16.553 19.000 -0.228 0.000 1.020 71 A HN 0.552 nan 8.150 nan 0.000 0.563 72 S N -1.365 114.183 115.700 -0.254 0.000 2.579 72 S HA 0.465 4.929 4.470 -0.011 0.000 0.275 72 S C 1.325 175.762 174.600 -0.271 0.000 1.345 72 S CA 0.335 58.364 58.200 -0.284 0.000 1.031 72 S CB 0.499 63.598 63.200 -0.168 0.000 0.892 72 S HN 0.561 nan 8.310 nan 0.000 0.529 73 R N 1.580 121.903 120.500 -0.296 0.000 2.316 73 R HA 0.174 4.508 4.340 -0.011 0.000 0.201 73 R C 0.111 176.344 176.300 -0.112 0.000 0.888 73 R CA 0.102 56.086 56.100 -0.193 0.000 1.041 73 R CB -0.084 30.116 30.300 -0.167 0.000 1.115 73 R HN 0.797 nan 8.270 nan 0.000 0.559 74 N N 1.537 120.179 118.700 -0.098 0.000 2.705 74 N HA -0.190 4.543 4.740 -0.011 0.000 0.255 74 N C 0.308 175.825 175.510 0.013 0.000 1.008 74 N CA 0.232 53.267 53.050 -0.025 0.000 0.742 74 N CB -1.086 37.388 38.487 -0.023 0.000 0.906 74 N HN 0.282 nan 8.380 nan 0.000 0.541 75 L N -1.480 119.742 121.223 -0.001 0.000 2.191 75 L HA -0.162 4.171 4.340 -0.011 0.000 0.212 75 L C 1.950 178.939 176.870 0.200 0.000 1.103 75 L CA 1.221 56.098 54.840 0.061 0.000 0.769 75 L CB -0.200 41.808 42.059 -0.085 0.000 0.908 75 L HN 0.480 nan 8.230 nan 0.000 0.438 76 c N -0.548 118.208 118.600 0.260 0.000 2.697 76 c HA 0.126 4.689 4.570 -0.011 0.000 0.267 76 c C 1.085 175.241 174.090 0.110 0.000 1.278 76 c CA -0.684 55.771 56.329 0.210 0.000 1.708 76 c CB -1.418 41.229 42.510 0.228 0.000 1.860 76 c HN 0.560 nan 8.230 nan 0.000 0.589 77 N N 1.843 120.593 118.700 0.083 0.000 2.688 77 N HA -0.179 4.555 4.740 -0.011 0.000 0.258 77 N C -0.726 174.801 175.510 0.028 0.000 1.016 77 N CA 1.349 54.424 53.050 0.042 0.000 0.747 77 N CB -0.980 37.529 38.487 0.036 0.000 0.895 77 N HN 0.737 nan 8.380 nan 0.000 0.543 78 I N -3.569 117.014 120.570 0.022 0.000 2.841 78 I HA 0.597 4.760 4.170 -0.011 0.000 0.298 78 I C -2.778 173.323 176.117 -0.028 0.000 1.304 78 I CA -2.139 59.161 61.300 0.001 0.000 1.019 78 I CB 2.718 40.721 38.000 0.006 0.000 1.282 78 I HN -0.247 nan 8.210 nan 0.000 0.432 79 P HA 0.146 nan 4.420 nan 0.000 0.275 79 P C 0.491 177.704 177.300 -0.145 0.000 1.228 79 P CA -0.202 62.847 63.100 -0.085 0.000 0.786 79 P CB 1.389 33.049 31.700 -0.067 0.000 0.927 80 c N 1.519 119.954 118.600 -0.275 0.000 2.410 80 c HA -0.126 4.437 4.570 -0.011 0.000 0.281 80 c C 2.932 176.764 174.090 -0.430 0.000 1.318 80 c CA 1.773 57.784 56.329 -0.530 0.000 1.776 80 c CB -1.946 39.815 42.510 -1.248 0.000 1.942 80 c HN 0.716 nan 8.230 nan 0.000 0.508 81 S N 1.721 117.265 115.700 -0.259 0.000 2.442 81 S HA -0.065 4.399 4.470 -0.011 0.000 0.236 81 S C 1.871 176.449 174.600 -0.037 0.000 1.007 81 S CA 1.210 59.357 58.200 -0.089 0.000 0.965 81 S CB -0.438 62.738 63.200 -0.039 0.000 0.773 81 S HN 0.647 nan 8.310 nan 0.000 0.504 82 A N 1.904 124.692 122.820 -0.053 0.000 2.019 82 A HA 0.208 4.521 4.320 -0.011 0.000 0.219 82 A C 2.118 179.701 177.584 -0.002 0.000 1.164 82 A CA 1.041 53.065 52.037 -0.021 0.000 0.644 82 A CB -0.725 18.260 19.000 -0.024 0.000 0.805 82 A HN 0.589 nan 8.150 nan 0.000 0.449 83 L N -0.769 120.453 121.223 -0.001 0.000 2.610 83 L HA 0.060 4.393 4.340 -0.011 0.000 0.232 83 L C 1.219 178.140 176.870 0.086 0.000 1.149 83 L CA 0.249 55.115 54.840 0.043 0.000 0.872 83 L CB -0.225 41.880 42.059 0.076 0.000 0.992 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.576 119.700 121.223 0.087 0.000 2.728 84 L HA 0.166 4.499 4.340 -0.011 0.000 0.238 84 L C 1.218 178.137 176.870 0.083 0.000 1.143 84 L CA -0.189 54.716 54.840 0.109 0.000 0.937 84 L CB 0.280 42.419 42.059 0.133 0.000 1.225 84 L HN 0.062 nan 8.230 nan 0.000 0.507 85 S N -0.064 115.673 115.700 0.063 0.000 2.584 85 S HA 0.031 4.494 4.470 -0.011 0.000 0.270 85 S C 1.531 176.181 174.600 0.083 0.000 1.346 85 S CA 0.141 58.375 58.200 0.056 0.000 1.018 85 S CB 1.146 64.368 63.200 0.037 0.000 0.899 85 S HN 0.392 nan 8.310 nan 0.000 0.542 86 S N 1.516 117.261 115.700 0.075 0.000 2.428 86 S HA -0.022 4.441 4.470 -0.011 0.000 0.230 86 S C 0.504 175.198 174.600 0.156 0.000 1.014 86 S CA 0.322 58.582 58.200 0.100 0.000 0.957 86 S CB -0.318 62.894 63.200 0.020 0.000 0.784 86 S HN 0.794 nan 8.310 nan 0.000 0.499 87 D N 2.141 122.599 120.400 0.096 0.000 2.325 87 D HA 0.153 4.786 4.640 -0.011 0.000 0.251 87 D C 1.040 177.353 176.300 0.022 0.000 1.196 87 D CA -0.515 53.535 54.000 0.083 0.000 0.866 87 D CB 0.803 41.636 40.800 0.055 0.000 1.101 87 D HN 0.474 nan 8.370 nan 0.000 0.476 88 I N 1.025 121.565 120.570 -0.050 0.000 3.564 88 I HA -0.029 4.134 4.170 -0.011 0.000 0.294 88 I C 1.291 177.205 176.117 -0.339 0.000 1.289 88 I CA -0.167 61.010 61.300 -0.205 0.000 1.325 88 I CB -0.181 37.614 38.000 -0.343 0.000 1.039 88 I HN 0.087 nan 8.210 nan 0.000 0.474 89 T N 1.921 116.294 114.554 -0.302 0.000 2.653 89 T HA -0.250 4.093 4.350 -0.011 0.000 0.268 89 T C 2.147 176.751 174.700 -0.159 0.000 1.035 89 T CA 2.161 64.110 62.100 -0.252 0.000 1.154 89 T CB -0.319 68.551 68.868 0.003 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.441 90 A N 1.084 123.847 122.820 -0.096 0.000 1.902 90 A HA -0.083 4.230 4.320 -0.011 0.000 0.217 90 A C 2.649 180.185 177.584 -0.080 0.000 1.181 90 A CA 1.966 53.965 52.037 -0.063 0.000 0.623 90 A CB -0.906 18.076 19.000 -0.030 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.516 115.125 115.700 -0.098 0.000 2.368 91 S HA -0.129 4.335 4.470 -0.011 0.000 0.225 91 S C 1.906 176.411 174.600 -0.159 0.000 1.030 91 S CA 1.456 59.602 58.200 -0.090 0.000 0.999 91 S CB -0.410 62.739 63.200 -0.086 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.521 122.279 119.914 -0.259 0.000 2.307 92 V HA -0.204 3.909 4.120 -0.011 0.000 0.245 92 V C 1.845 177.757 176.094 -0.303 0.000 1.045 92 V CA 1.757 63.845 62.300 -0.352 0.000 1.024 92 V CB -0.946 30.612 31.823 -0.441 0.000 0.651 92 V HN 0.512 nan 8.190 nan 0.000 0.449 93 N N -0.868 117.708 118.700 -0.206 0.000 2.166 93 N HA -0.218 4.515 4.740 -0.011 0.000 0.186 93 N C 1.905 177.341 175.510 -0.123 0.000 1.019 93 N CA 1.528 54.486 53.050 -0.153 0.000 0.856 93 N CB -0.288 38.150 38.487 -0.081 0.000 0.993 93 N HN 0.509 nan 8.380 nan 0.000 0.426 94 c N 0.822 119.366 118.600 -0.093 0.000 2.466 94 c HA 0.147 4.710 4.570 -0.011 0.000 0.278 94 c C 2.900 176.904 174.090 -0.143 0.000 1.288 94 c CA 0.771 57.061 56.329 -0.066 0.000 1.722 94 c CB -1.133 41.372 42.510 -0.008 0.000 2.017 94 c HN 0.473 nan 8.230 nan 0.000 0.488 95 A N 0.416 123.174 122.820 -0.104 0.000 1.940 95 A HA -0.211 4.102 4.320 -0.011 0.000 0.219 95 A C 2.191 179.760 177.584 -0.025 0.000 1.176 95 A CA 1.905 53.966 52.037 0.041 0.000 0.631 95 A CB -0.603 18.396 19.000 -0.002 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.224 120.030 120.400 -0.243 0.000 2.097 96 K HA -0.143 4.170 4.320 -0.011 0.000 0.206 96 K C 2.038 178.632 176.600 -0.010 0.000 1.049 96 K CA 1.607 57.705 56.287 -0.316 0.000 0.933 96 K CB -0.152 31.993 32.500 -0.592 0.000 0.717 96 K HN 0.462 nan 8.250 nan 0.000 0.442 97 K N 0.635 121.005 120.400 -0.050 0.000 2.057 97 K HA -0.057 4.256 4.320 -0.011 0.000 0.206 97 K C 2.153 178.693 176.600 -0.100 0.000 1.050 97 K CA 1.081 57.374 56.287 0.010 0.000 0.935 97 K CB -0.125 32.419 32.500 0.073 0.000 0.715 97 K HN 0.112 nan 8.250 nan 0.000 0.439 98 I N 0.684 121.001 120.570 -0.421 0.000 2.142 98 I HA -0.259 3.904 4.170 -0.011 0.000 0.240 98 I C 2.391 178.377 176.117 -0.218 0.000 1.078 98 I CA 0.994 61.870 61.300 -0.708 0.000 1.343 98 I CB -0.335 37.021 38.000 -1.075 0.000 1.046 98 I HN -0.034 nan 8.210 nan 0.000 0.405 99 V N 0.024 119.977 119.914 0.065 0.000 2.720 99 V HA -0.210 3.903 4.120 -0.011 0.000 0.256 99 V C 2.209 178.413 176.094 0.183 0.000 1.082 99 V CA 2.111 64.530 62.300 0.198 0.000 1.101 99 V CB -0.096 31.992 31.823 0.441 0.000 0.693 99 V HN 0.379 nan 8.190 nan 0.000 0.479 100 S N -0.678 115.130 115.700 0.180 0.000 2.528 100 S HA -0.062 4.401 4.470 -0.011 0.000 0.219 100 S C 1.446 176.108 174.600 0.103 0.000 0.985 100 S CA 0.753 59.047 58.200 0.157 0.000 0.914 100 S CB -0.156 63.153 63.200 0.181 0.000 0.776 100 S HN 0.752 nan 8.310 nan 0.000 0.526 101 D N 0.944 121.395 120.400 0.085 0.000 2.354 101 D HA 0.001 4.634 4.640 -0.011 0.000 0.216 101 D C 1.477 177.804 176.300 0.045 0.000 0.970 101 D CA 1.364 55.416 54.000 0.087 0.000 0.905 101 D CB -0.150 40.726 40.800 0.127 0.000 0.903 101 D HN 0.465 nan 8.370 nan 0.000 0.508 102 G N -0.255 108.570 108.800 0.043 0.000 2.481 102 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.200 102 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.200 102 G C 0.977 175.896 174.900 0.031 0.000 1.012 102 G CA 0.172 45.291 45.100 0.032 0.000 0.676 102 G HN 0.378 nan 8.290 nan 0.000 0.488 103 N N 1.239 119.947 118.700 0.013 0.000 2.336 103 N HA 0.324 5.057 4.740 -0.011 0.000 0.189 103 N C 1.593 177.125 175.510 0.035 0.000 1.113 103 N CA 1.317 54.377 53.050 0.018 0.000 0.858 103 N CB 0.241 38.717 38.487 -0.019 0.000 0.970 103 N HN 1.179 nan 8.380 nan 0.000 0.471 104 G N 1.606 110.431 108.800 0.041 0.000 2.566 104 G HA2 -0.352 3.602 3.960 -0.011 0.000 0.280 104 G HA3 -0.352 3.602 3.960 -0.011 0.000 0.280 104 G C 0.557 175.349 174.900 -0.182 0.000 1.225 104 G CA 0.229 45.354 45.100 0.042 0.000 0.966 104 G HN 0.244 nan 8.290 nan 0.000 0.560 105 M N 1.527 120.755 119.600 -0.620 0.000 2.619 105 M HA 0.018 4.492 4.480 -0.011 0.000 0.251 105 M C 2.055 178.243 176.300 -0.187 0.000 1.106 105 M CA 0.603 55.382 55.300 -0.868 0.000 1.086 105 M CB -0.385 30.722 32.600 -2.488 0.000 1.465 105 M HN 0.486 nan 8.290 nan 0.000 0.506 106 N N 1.025 119.765 118.700 0.067 0.000 2.443 106 N HA -0.088 4.645 4.740 -0.011 0.000 0.184 106 N C 1.588 177.173 175.510 0.125 0.000 1.037 106 N CA 1.091 54.306 53.050 0.275 0.000 0.896 106 N CB -0.061 38.556 38.487 0.218 0.000 0.959 106 N HN 0.349 nan 8.380 nan 0.000 0.442 107 A N 0.213 123.008 122.820 -0.041 0.000 2.070 107 A HA -0.107 4.206 4.320 -0.011 0.000 0.220 107 A C 0.650 178.060 177.584 -0.290 0.000 1.159 107 A CA 0.558 52.435 52.037 -0.267 0.000 0.656 107 A CB -0.193 18.441 19.000 -0.611 0.000 0.800 107 A HN 0.289 nan 8.150 nan 0.000 0.453 108 W N -0.222 121.076 121.300 -0.005 0.000 2.283 108 W HA 0.359 5.012 4.660 -0.011 0.000 0.317 108 W C 1.066 177.655 176.519 0.117 0.000 1.042 108 W CA -0.819 56.551 57.345 0.042 0.000 1.348 108 W CB 1.163 30.626 29.460 0.005 0.000 1.216 108 W HN 0.031 nan 8.180 nan 0.000 0.404 109 V N 4.865 124.919 119.914 0.232 0.000 2.392 109 V HA -0.320 3.793 4.120 -0.011 0.000 0.249 109 V C 2.015 178.193 176.094 0.141 0.000 1.059 109 V CA 3.054 65.447 62.300 0.155 0.000 1.051 109 V CB -0.327 31.551 31.823 0.091 0.000 0.658 109 V HN 0.603 nan 8.190 nan 0.000 0.455 110 A N -1.304 121.620 122.820 0.173 0.000 1.930 110 A HA -0.248 4.065 4.320 -0.011 0.000 0.217 110 A C 1.924 179.574 177.584 0.109 0.000 1.175 110 A CA 1.811 53.915 52.037 0.111 0.000 0.627 110 A CB -1.010 18.085 19.000 0.158 0.000 0.815 110 A HN 0.870 nan 8.150 nan 0.000 0.443 111 W N 0.557 121.886 121.300 0.049 0.000 2.379 111 W HA -0.141 4.511 4.660 -0.012 0.000 0.307 111 W C 2.392 178.908 176.519 -0.005 0.000 1.200 111 W CA 1.922 59.260 57.345 -0.011 0.000 1.297 111 W CB -0.229 29.186 29.460 -0.074 0.000 1.140 111 W HN 0.269 nan 8.180 nan 0.000 0.507 112 R N 0.123 120.654 120.500 0.051 0.000 2.081 112 R HA -0.181 4.152 4.340 -0.011 0.000 0.235 112 R C 1.756 177.910 176.300 -0.243 0.000 1.131 112 R CA 1.899 57.912 56.100 -0.145 0.000 0.960 112 R CB -0.526 29.837 30.300 0.104 0.000 0.856 112 R HN 0.171 nan 8.270 nan 0.000 0.436 113 N N -0.110 118.499 118.700 -0.151 0.000 2.424 113 N HA -0.024 4.709 4.740 -0.011 0.000 0.178 113 N C 0.809 176.182 175.510 -0.228 0.000 1.060 113 N CA 0.839 53.791 53.050 -0.163 0.000 0.901 113 N CB 0.335 38.757 38.487 -0.109 0.000 0.979 113 N HN 0.286 nan 8.380 nan 0.000 0.451 114 R N -1.696 118.635 120.500 -0.282 0.000 2.521 114 R HA 0.336 4.669 4.340 -0.011 0.000 0.289 114 R C 0.804 176.970 176.300 -0.222 0.000 0.936 114 R CA 0.008 55.902 56.100 -0.344 0.000 1.089 114 R CB 0.485 30.376 30.300 -0.681 0.000 1.348 114 R HN 0.105 nan 8.270 nan 0.000 0.536 115 c N 0.434 118.845 118.600 -0.315 0.000 2.553 115 c HA 0.191 4.754 4.570 -0.011 0.000 0.447 115 c C 0.963 174.763 174.090 -0.484 0.000 1.351 115 c CA -0.446 55.714 56.329 -0.281 0.000 2.354 115 c CB 0.135 42.469 42.510 -0.294 0.000 2.905 115 c HN 0.260 nan 8.230 nan 0.000 0.554 116 K N 1.434 121.226 120.400 -1.013 0.000 2.473 116 K HA 0.275 4.588 4.320 -0.011 0.000 0.277 116 K C 1.100 177.481 176.600 -0.365 0.000 1.052 116 K CA 1.299 57.026 56.287 -0.934 0.000 1.114 116 K CB -0.286 31.525 32.500 -1.148 0.000 0.869 116 K HN 0.699 nan 8.250 nan 0.000 0.481 117 G N 2.598 111.292 108.800 -0.176 0.000 2.148 117 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.254 117 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.254 117 G C 0.104 174.978 174.900 -0.043 0.000 0.981 117 G CA 0.678 45.732 45.100 -0.077 0.000 0.670 117 G HN 0.841 nan 8.290 nan 0.000 0.528 118 T N -2.859 111.680 114.554 -0.026 0.000 2.949 118 T HA 0.566 4.909 4.350 -0.011 0.000 0.287 118 T C -0.146 174.598 174.700 0.073 0.000 1.034 118 T CA 0.113 62.228 62.100 0.026 0.000 1.018 118 T CB 2.169 71.071 68.868 0.057 0.000 1.135 118 T HN 0.092 nan 8.240 nan 0.000 0.532 119 D N 1.160 121.604 120.400 0.073 0.000 2.545 119 D HA 0.174 4.807 4.640 -0.011 0.000 0.227 119 D C 1.635 178.020 176.300 0.141 0.000 1.150 119 D CA -0.212 53.835 54.000 0.078 0.000 1.046 119 D CB -0.292 40.527 40.800 0.032 0.000 1.098 119 D HN 0.536 nan 8.370 nan 0.000 0.502 120 V N 0.982 121.026 119.914 0.218 0.000 2.867 120 V HA -0.247 3.866 4.120 -0.011 0.000 0.260 120 V C 1.742 178.034 176.094 0.329 0.000 1.099 120 V CA 1.177 63.708 62.300 0.384 0.000 1.122 120 V CB -0.751 31.267 31.823 0.326 0.000 0.708 120 V HN 0.286 nan 8.190 nan 0.000 0.490 121 Q N 1.682 121.593 119.800 0.184 0.000 2.226 121 Q HA 0.049 4.382 4.340 -0.011 0.000 0.204 121 Q C 2.390 178.444 176.000 0.090 0.000 0.975 121 Q CA 1.963 57.846 55.803 0.133 0.000 0.866 121 Q CB -0.872 27.916 28.738 0.084 0.000 0.915 121 Q HN 0.765 nan 8.270 nan 0.000 0.440 122 A N -0.472 122.357 122.820 0.015 0.000 2.024 122 A HA -0.175 4.138 4.320 -0.011 0.000 0.220 122 A C 1.455 178.935 177.584 -0.174 0.000 1.164 122 A CA 1.070 53.028 52.037 -0.133 0.000 0.643 122 A CB -0.960 17.875 19.000 -0.274 0.000 0.806 122 A HN 0.585 nan 8.150 nan 0.000 0.451 123 W N 0.075 121.415 121.300 0.065 0.000 2.525 123 W HA 0.029 4.681 4.660 -0.013 0.000 0.259 123 W C 1.662 178.215 176.519 0.056 0.000 1.253 123 W CA 0.972 58.359 57.345 0.071 0.000 1.262 123 W CB -0.150 29.363 29.460 0.088 0.000 1.122 123 W HN 0.529 nan 8.180 nan 0.000 0.607 124 I N -2.440 118.260 120.570 0.216 0.000 4.082 124 I HA 0.314 4.477 4.170 -0.011 0.000 0.337 124 I C 1.089 177.252 176.117 0.077 0.000 1.352 124 I CA -0.594 60.791 61.300 0.141 0.000 1.097 124 I CB -0.345 37.734 38.000 0.132 0.000 1.048 124 I HN -0.321 nan 8.210 nan 0.000 0.393 125 R N 2.366 122.894 120.500 0.047 0.000 2.538 125 R HA 0.249 4.582 4.340 -0.011 0.000 0.282 125 R C 1.262 177.569 176.300 0.012 0.000 1.009 125 R CA 1.520 57.629 56.100 0.015 0.000 1.063 125 R CB 0.234 30.521 30.300 -0.021 0.000 0.945 125 R HN 0.596 nan 8.270 nan 0.000 0.414 126 G N 2.686 111.493 108.800 0.012 0.000 2.179 126 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.260 126 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.260 126 G C 0.006 174.915 174.900 0.016 0.000 0.977 126 G CA 0.144 45.250 45.100 0.010 0.000 0.641 126 G HN 0.676 nan 8.290 nan 0.000 0.533 127 c N 0.427 119.041 118.600 0.024 0.000 2.466 127 c HA 0.677 5.240 4.570 -0.011 0.000 0.379 127 c C 1.096 175.198 174.090 0.020 0.000 1.251 127 c CA -0.745 55.598 56.329 0.024 0.000 2.263 127 c CB 1.029 43.558 42.510 0.031 0.000 2.511 127 c HN 0.571 nan 8.230 nan 0.000 0.573 128 R N 2.472 122.982 120.500 0.016 0.000 2.248 128 R HA 0.577 4.910 4.340 -0.011 0.000 0.337 128 R C -0.863 175.445 176.300 0.013 0.000 1.106 128 R CA 0.011 56.118 56.100 0.013 0.000 0.959 128 R CB -0.147 30.158 30.300 0.009 0.000 1.075 128 R HN 0.728 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502