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 1ljh_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 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 4.759 124.644 119.914 -0.047 0.000 2.357 2 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 2 V C -0.421 175.674 176.094 0.001 0.000 1.018 2 V CA -0.609 61.731 62.300 0.067 0.000 0.841 2 V CB 0.572 32.441 31.823 0.076 0.000 0.991 2 V HN 0.565 nan 8.190 nan 0.000 0.437 3 F N 2.394 122.365 119.950 0.035 0.000 2.406 3 F HA 0.603 5.130 4.527 -0.001 0.000 0.327 3 F C 1.272 176.980 175.800 -0.153 0.000 1.153 3 F CA 0.394 58.345 58.000 -0.082 0.000 1.218 3 F CB 0.867 39.760 39.000 -0.178 0.000 1.215 3 F HN 0.542 nan 8.300 nan 0.000 0.570 4 G N 1.245 110.063 108.800 0.029 0.000 2.448 4 G HA2 0.267 4.227 3.960 -0.000 0.000 0.285 4 G HA3 0.267 4.227 3.960 -0.000 0.000 0.285 4 G C 0.676 175.426 174.900 -0.250 0.000 1.176 4 G CA -0.600 44.469 45.100 -0.051 0.000 0.852 4 G HN 0.761 nan 8.290 nan 0.000 0.530 5 R N 0.273 120.613 120.500 -0.267 0.000 2.097 5 R HA -0.167 4.172 4.340 -0.000 0.000 0.236 5 R C 2.281 178.470 176.300 -0.185 0.000 1.135 5 R CA 2.420 58.320 56.100 -0.334 0.000 0.934 5 R CB -0.631 29.706 30.300 0.061 0.000 0.846 5 R HN 0.540 nan 8.270 nan 0.000 0.431 6 c N 0.365 118.928 118.600 -0.062 0.000 2.446 6 c HA 0.013 4.583 4.570 -0.000 0.000 0.279 6 c C 2.464 176.540 174.090 -0.023 0.000 1.366 6 c CA 0.432 56.747 56.329 -0.023 0.000 1.763 6 c CB -0.719 41.793 42.510 0.004 0.000 1.929 6 c HN 0.644 nan 8.230 nan 0.000 0.509 7 E N 0.667 120.862 120.200 -0.009 0.000 2.072 7 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 7 E C 2.163 178.806 176.600 0.072 0.000 0.985 7 E CA 0.839 57.284 56.400 0.074 0.000 0.801 7 E CB -0.154 29.631 29.700 0.142 0.000 0.750 7 E HN 0.625 nan 8.360 nan 0.000 0.452 8 L N 0.282 121.455 121.223 -0.082 0.000 2.056 8 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 8 L C 2.520 179.246 176.870 -0.240 0.000 1.078 8 L CA 1.253 55.861 54.840 -0.386 0.000 0.749 8 L CB -0.439 41.262 42.059 -0.596 0.000 0.901 8 L HN 0.213 nan 8.230 nan 0.000 0.433 9 A N -0.002 122.734 122.820 -0.139 0.000 1.892 9 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 9 A C 2.420 179.981 177.584 -0.039 0.000 1.188 9 A CA 1.959 53.964 52.037 -0.053 0.000 0.631 9 A CB -0.849 18.154 19.000 0.006 0.000 0.822 9 A HN 0.558 nan 8.150 nan 0.000 0.447 10 A N -0.409 122.396 122.820 -0.026 0.000 1.933 10 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 10 A C 2.488 180.068 177.584 -0.006 0.000 1.175 10 A CA 2.049 54.082 52.037 -0.006 0.000 0.628 10 A CB -0.938 18.068 19.000 0.011 0.000 0.814 10 A HN 1.082 nan 8.150 nan 0.000 0.444 11 A N -0.602 122.209 122.820 -0.014 0.000 1.930 11 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 11 A C 2.231 179.840 177.584 0.042 0.000 1.175 11 A CA 1.678 53.732 52.037 0.028 0.000 0.627 11 A CB -0.498 18.486 19.000 -0.026 0.000 0.815 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -1.010 118.537 119.600 -0.087 0.000 2.229 12 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 12 M C 2.221 178.468 176.300 -0.089 0.000 1.063 12 M CA 1.792 57.011 55.300 -0.134 0.000 1.114 12 M CB -0.236 32.249 32.600 -0.192 0.000 1.387 12 M HN 0.447 nan 8.290 nan 0.000 0.420 13 K N 0.556 120.926 120.400 -0.049 0.000 2.097 13 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 13 K C 1.985 178.556 176.600 -0.047 0.000 1.050 13 K CA 1.123 57.389 56.287 -0.036 0.000 0.938 13 K CB 0.106 32.599 32.500 -0.010 0.000 0.718 13 K HN 0.217 nan 8.250 nan 0.000 0.442 14 R N -0.675 119.795 120.500 -0.051 0.000 2.148 14 R HA -0.093 4.246 4.340 -0.000 0.000 0.227 14 R C 1.024 177.184 176.300 -0.233 0.000 1.103 14 R CA 1.191 57.216 56.100 -0.125 0.000 0.983 14 R CB -0.179 30.038 30.300 -0.138 0.000 0.874 14 R HN 0.371 nan 8.270 nan 0.000 0.451 15 H N -0.991 118.002 119.070 -0.129 0.000 2.538 15 H HA 0.181 4.737 4.556 -0.001 0.000 0.286 15 H C 0.799 176.010 175.328 -0.194 0.000 1.035 15 H CA 0.513 56.464 56.048 -0.161 0.000 1.169 15 H CB 0.608 30.249 29.762 -0.201 0.000 1.417 15 H HN 0.387 nan 8.280 nan 0.000 0.567 16 G N 0.773 109.522 108.800 -0.084 0.000 2.221 16 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 16 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 16 G C 0.861 175.686 174.900 -0.125 0.000 1.041 16 G CA 0.476 45.531 45.100 -0.076 0.000 0.807 16 G HN 0.377 nan 8.290 nan 0.000 0.502 17 L N 0.341 121.432 121.223 -0.221 0.000 2.375 17 L HA 0.325 4.664 4.340 -0.000 0.000 0.215 17 L C 1.326 178.123 176.870 -0.122 0.000 1.108 17 L CA 0.830 55.422 54.840 -0.415 0.000 0.830 17 L CB 0.002 41.578 42.059 -0.805 0.000 0.959 17 L HN 0.337 nan 8.230 nan 0.000 0.457 18 D N 0.029 120.432 120.400 0.006 0.000 2.412 18 D HA -0.018 4.622 4.640 -0.000 0.000 0.257 18 D C 0.633 177.044 176.300 0.185 0.000 1.217 18 D CA 0.542 54.623 54.000 0.135 0.000 0.897 18 D CB 0.122 40.975 40.800 0.090 0.000 1.132 18 D HN 0.180 nan 8.370 nan 0.000 0.493 19 N N 1.721 120.582 118.700 0.270 0.000 2.878 19 N HA -0.291 4.448 4.740 -0.000 0.000 0.247 19 N C -0.985 174.660 175.510 0.225 0.000 1.021 19 N CA 0.445 53.623 53.050 0.213 0.000 0.873 19 N CB -1.924 36.632 38.487 0.114 0.000 1.128 19 N HN 0.514 nan 8.380 nan 0.000 0.571 20 Y N 2.079 122.507 120.300 0.213 0.000 2.650 20 Y HA 0.100 4.650 4.550 -0.000 0.000 0.331 20 Y C 1.156 177.225 175.900 0.282 0.000 1.165 20 Y CA 0.441 58.645 58.100 0.173 0.000 1.473 20 Y CB 0.274 38.777 38.460 0.071 0.000 1.224 20 Y HN 0.121 nan 8.280 nan 0.000 0.533 21 R N 3.949 124.240 120.500 -0.349 0.000 3.627 21 R HA -0.239 4.101 4.340 -0.000 0.000 0.281 21 R C 1.030 177.283 176.300 -0.077 0.000 1.140 21 R CA 0.884 56.879 56.100 -0.175 0.000 0.761 21 R CB -2.098 28.179 30.300 -0.038 0.000 1.181 21 R HN 1.345 nan 8.270 nan 0.000 0.472 22 G N -1.385 107.367 108.800 -0.080 0.000 2.179 22 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 22 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 22 G C -0.215 174.539 174.900 -0.244 0.000 0.977 22 G CA 0.506 45.500 45.100 -0.176 0.000 0.641 22 G HN 0.386 nan 8.290 nan 0.000 0.533 23 Y N 2.447 122.812 120.300 0.109 0.000 2.404 23 Y HA 0.525 5.074 4.550 -0.000 0.000 0.344 23 Y C 1.247 177.269 175.900 0.204 0.000 0.970 23 Y CA -0.347 57.794 58.100 0.070 0.000 1.180 23 Y CB 1.122 39.508 38.460 -0.123 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.548 118.396 115.700 0.247 0.000 2.576 24 S HA -0.014 4.456 4.470 -0.000 0.000 0.272 24 S C 1.194 175.996 174.600 0.336 0.000 1.352 24 S CA -0.763 57.585 58.200 0.247 0.000 1.021 24 S CB 0.772 64.075 63.200 0.172 0.000 0.887 24 S HN 0.753 nan 8.310 nan 0.000 0.542 25 L N 2.955 124.369 121.223 0.319 0.000 2.043 25 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 25 L C 2.433 179.483 176.870 0.299 0.000 1.075 25 L CA 2.490 57.535 54.840 0.341 0.000 0.752 25 L CB -1.608 40.569 42.059 0.196 0.000 0.891 25 L HN 1.014 nan 8.230 nan 0.000 0.432 26 G N -0.851 108.099 108.800 0.249 0.000 2.469 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 1.515 176.547 174.900 0.220 0.000 1.136 26 G CA 0.884 46.150 45.100 0.277 0.000 0.759 26 G HN 0.490 nan 8.290 nan 0.000 0.562 27 N N 0.280 119.072 118.700 0.152 0.000 2.084 27 N HA -0.119 4.620 4.740 -0.000 0.000 0.190 27 N C 2.003 177.394 175.510 -0.199 0.000 1.030 27 N CA 1.348 54.423 53.050 0.042 0.000 0.849 27 N CB -0.323 38.105 38.487 -0.098 0.000 1.012 27 N HN 0.603 nan 8.380 nan 0.000 0.423 28 W N 1.140 122.393 121.300 -0.079 0.000 2.381 28 W HA -0.024 4.635 4.660 -0.001 0.000 0.301 28 W C 2.387 178.796 176.519 -0.183 0.000 1.205 28 W CA 0.059 57.267 57.345 -0.229 0.000 1.285 28 W CB -0.832 28.496 29.460 -0.220 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.303 119.685 119.914 0.123 0.000 2.343 29 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 29 V C 2.204 178.209 176.094 -0.149 0.000 1.051 29 V CA 1.796 64.149 62.300 0.089 0.000 1.036 29 V CB -1.191 30.744 31.823 0.187 0.000 0.654 29 V HN 0.438 nan 8.190 nan 0.000 0.451 30 c N 0.285 118.652 118.600 -0.387 0.000 2.429 30 c HA -0.089 4.480 4.570 -0.000 0.000 0.277 30 c C 3.072 176.916 174.090 -0.410 0.000 1.262 30 c CA 0.833 56.636 56.329 -0.877 0.000 1.733 30 c CB -1.210 40.917 42.510 -0.638 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.401 123.124 122.820 -0.162 0.000 1.877 31 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 31 A C 2.489 179.963 177.584 -0.184 0.000 1.186 31 A CA 2.273 54.243 52.037 -0.112 0.000 0.620 31 A CB -1.220 17.560 19.000 -0.366 0.000 0.822 31 A HN 0.833 nan 8.150 nan 0.000 0.443 32 A N -0.025 122.682 122.820 -0.189 0.000 1.902 32 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 32 A C 2.059 179.426 177.584 -0.361 0.000 1.181 32 A CA 2.445 54.407 52.037 -0.125 0.000 0.623 32 A CB -0.440 18.607 19.000 0.079 0.000 0.818 32 A HN 0.500 nan 8.150 nan 0.000 0.443 33 K N -0.567 119.389 120.400 -0.740 0.000 2.032 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 33 K C 1.186 177.174 176.600 -1.019 0.000 1.048 33 K CA 2.009 57.442 56.287 -1.424 0.000 0.927 33 K CB -0.609 30.826 32.500 -1.775 0.000 0.712 33 K HN 0.382 nan 8.250 nan 0.000 0.441 34 F N 0.756 120.475 119.950 -0.386 0.000 2.743 34 F HA 0.198 4.724 4.527 -0.001 0.000 0.297 34 F C 1.990 177.718 175.800 -0.121 0.000 1.131 34 F CA 0.294 58.163 58.000 -0.217 0.000 1.426 34 F CB 0.125 39.020 39.000 -0.175 0.000 1.116 34 F HN 0.054 nan 8.300 nan 0.000 0.583 35 E N -0.217 119.988 120.200 0.008 0.000 2.086 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 35 E C 1.868 178.481 176.600 0.021 0.000 0.975 35 E CA 1.541 57.978 56.400 0.062 0.000 0.813 35 E CB -0.143 29.616 29.700 0.099 0.000 0.768 35 E HN 0.381 nan 8.360 nan 0.000 0.457 36 S N -0.843 114.827 115.700 -0.049 0.000 2.817 36 S HA 0.096 4.566 4.470 -0.000 0.000 0.262 36 S C 0.366 174.918 174.600 -0.080 0.000 1.051 36 S CA 0.156 58.340 58.200 -0.027 0.000 1.185 36 S CB 0.192 63.410 63.200 0.029 0.000 1.152 36 S HN 0.071 nan 8.310 nan 0.000 0.653 37 N N 1.242 119.793 118.700 -0.248 0.000 2.740 37 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 37 N C -0.464 174.935 175.510 -0.184 0.000 1.062 37 N CA 0.836 53.670 53.050 -0.360 0.000 0.704 37 N CB -2.459 35.931 38.487 -0.162 0.000 0.968 37 N HN 0.565 nan 8.380 nan 0.000 0.547 38 F N -3.694 116.238 119.950 -0.029 0.000 3.034 38 F HA -0.288 4.238 4.527 -0.001 0.000 0.286 38 F C 0.782 176.655 175.800 0.123 0.000 0.804 38 F CA 0.915 58.941 58.000 0.043 0.000 1.161 38 F CB -2.141 36.907 39.000 0.080 0.000 1.317 38 F HN 0.511 nan 8.300 nan 0.000 0.453 39 N N 0.532 119.363 118.700 0.219 0.000 2.444 39 N HA 0.364 5.104 4.740 -0.000 0.000 0.262 39 N C 1.027 176.634 175.510 0.162 0.000 0.974 39 N CA 0.394 53.548 53.050 0.174 0.000 0.933 39 N CB 1.209 39.757 38.487 0.102 0.000 1.137 39 N HN 0.156 nan 8.380 nan 0.000 0.498 40 T N 0.527 115.194 114.554 0.188 0.000 3.072 40 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 40 T C 0.787 175.561 174.700 0.123 0.000 1.127 40 T CA 1.079 63.279 62.100 0.166 0.000 1.107 40 T CB -0.100 68.884 68.868 0.194 0.000 0.910 40 T HN 0.585 nan 8.240 nan 0.000 0.513 41 Q N 0.636 120.497 119.800 0.102 0.000 2.247 41 Q HA 0.471 4.811 4.340 -0.000 0.000 0.204 41 Q C 0.612 176.656 176.000 0.073 0.000 0.872 41 Q CA -0.262 55.593 55.803 0.087 0.000 0.951 41 Q CB 0.514 29.292 28.738 0.067 0.000 1.099 41 Q HN 0.679 nan 8.270 nan 0.000 0.501 42 A N 1.972 124.834 122.820 0.070 0.000 2.511 42 A HA 0.306 4.626 4.320 -0.000 0.000 0.242 42 A C 0.459 178.052 177.584 0.015 0.000 1.069 42 A CA 0.367 52.429 52.037 0.041 0.000 0.763 42 A CB 0.150 19.176 19.000 0.044 0.000 1.001 42 A HN 0.222 nan 8.150 nan 0.000 0.498 43 T N 0.147 114.680 114.554 -0.035 0.000 2.933 43 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 43 T C -1.044 173.581 174.700 -0.125 0.000 1.092 43 T CA -0.910 61.106 62.100 -0.140 0.000 1.008 43 T CB 1.606 70.369 68.868 -0.175 0.000 1.102 43 T HN 0.682 nan 8.240 nan 0.000 0.469 44 N N 1.924 120.521 118.700 -0.171 0.000 2.533 44 N HA 0.195 4.935 4.740 -0.000 0.000 0.289 44 N C -0.991 174.448 175.510 -0.118 0.000 1.103 44 N CA -0.536 52.453 53.050 -0.103 0.000 0.877 44 N CB 1.906 40.364 38.487 -0.048 0.000 1.419 44 N HN 0.578 nan 8.380 nan 0.000 0.517 45 R N 3.177 123.622 120.500 -0.093 0.000 2.389 45 R HA 0.249 4.588 4.340 -0.000 0.000 0.295 45 R C -0.698 175.579 176.300 -0.038 0.000 1.075 45 R CA -0.021 56.036 56.100 -0.072 0.000 1.005 45 R CB 0.118 30.386 30.300 -0.053 0.000 0.987 45 R HN 0.623 nan 8.270 nan 0.000 0.452 46 N N 1.037 119.721 118.700 -0.027 0.000 2.472 46 N HA 0.079 4.819 4.740 -0.000 0.000 0.289 46 N C 0.813 176.317 175.510 -0.009 0.000 1.156 46 N CA -0.093 52.951 53.050 -0.010 0.000 0.940 46 N CB 1.672 40.160 38.487 0.001 0.000 1.200 46 N HN 0.558 nan 8.380 nan 0.000 0.511 47 T N -3.002 111.549 114.554 -0.004 0.000 3.072 47 T HA -0.122 4.227 4.350 -0.000 0.000 0.266 47 T C 0.765 175.460 174.700 -0.007 0.000 1.127 47 T CA 0.685 62.782 62.100 -0.005 0.000 1.107 47 T CB -0.161 68.706 68.868 -0.002 0.000 0.910 47 T HN 0.571 nan 8.240 nan 0.000 0.513 48 D N 0.678 121.073 120.400 -0.008 0.000 2.325 48 D HA 0.218 4.857 4.640 -0.000 0.000 0.225 48 D C 1.597 177.881 176.300 -0.025 0.000 1.096 48 D CA 0.439 54.430 54.000 -0.015 0.000 0.844 48 D CB -0.580 40.213 40.800 -0.011 0.000 0.925 48 D HN 0.544 nan 8.370 nan 0.000 0.513 49 G N 0.277 109.066 108.800 -0.019 0.000 2.195 49 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 49 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 49 G C 0.407 175.299 174.900 -0.014 0.000 0.984 49 G CA 0.436 45.523 45.100 -0.020 0.000 0.633 49 G HN 0.820 nan 8.290 nan 0.000 0.525 50 S N -0.399 115.294 115.700 -0.012 0.000 2.713 50 S HA 0.860 5.330 4.470 -0.000 0.000 0.283 50 S C -0.058 174.550 174.600 0.013 0.000 1.161 50 S CA 0.687 58.894 58.200 0.011 0.000 0.999 50 S CB 2.391 65.596 63.200 0.007 0.000 1.039 50 S HN 1.843 nan 8.310 nan 0.000 0.548 51 T N -1.174 113.401 114.554 0.035 0.000 2.900 51 T HA 0.493 4.842 4.350 -0.000 0.000 0.303 51 T C -1.965 172.667 174.700 -0.113 0.000 1.142 51 T CA -0.909 61.129 62.100 -0.103 0.000 1.007 51 T CB 1.550 70.255 68.868 -0.271 0.000 1.156 51 T HN 0.567 nan 8.240 nan 0.000 0.490 52 D N 1.944 122.242 120.400 -0.169 0.000 2.198 52 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 52 D C -0.916 175.274 176.300 -0.183 0.000 1.079 52 D CA 0.086 54.063 54.000 -0.038 0.000 0.854 52 D CB 1.008 41.821 40.800 0.022 0.000 1.148 52 D HN 0.529 nan 8.370 nan 0.000 0.456 53 Y N 0.283 120.636 120.300 0.088 0.000 2.429 53 Y HA 0.494 5.044 4.550 -0.000 0.000 0.342 53 Y C 1.215 177.164 175.900 0.083 0.000 1.004 53 Y CA -0.354 57.793 58.100 0.078 0.000 1.075 53 Y CB 2.036 40.539 38.460 0.072 0.000 1.214 53 Y HN 0.661 nan 8.280 nan 0.000 0.455 54 G N 1.826 110.760 108.800 0.222 0.000 2.741 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 54 G C 0.640 175.615 174.900 0.125 0.000 1.364 54 G CA -0.065 45.131 45.100 0.161 0.000 0.866 54 G HN 0.858 nan 8.290 nan 0.000 0.555 55 I N -0.249 120.384 120.570 0.105 0.000 2.423 55 I HA -0.027 4.143 4.170 -0.000 0.000 0.254 55 I C 2.014 178.170 176.117 0.065 0.000 1.151 55 I CA 1.497 62.846 61.300 0.083 0.000 1.421 55 I CB -0.131 37.901 38.000 0.053 0.000 1.079 55 I HN 0.375 nan 8.210 nan 0.000 0.431 56 L N 0.105 121.389 121.223 0.101 0.000 2.808 56 L HA 0.176 4.516 4.340 -0.000 0.000 0.246 56 L C 0.062 177.136 176.870 0.341 0.000 1.153 56 L CA -0.146 54.794 54.840 0.166 0.000 0.956 56 L CB 0.241 42.392 42.059 0.155 0.000 1.270 56 L HN 0.177 nan 8.230 nan 0.000 0.528 57 Q N 1.254 121.192 119.800 0.229 0.000 2.443 57 Q HA -0.182 4.158 4.340 -0.000 0.000 0.337 57 Q C -0.230 175.900 176.000 0.216 0.000 1.401 57 Q CA 0.991 56.917 55.803 0.204 0.000 0.943 57 Q CB -1.637 27.205 28.738 0.174 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.109 121.818 120.570 0.233 0.000 2.441 58 I HA 0.079 4.248 4.170 -0.000 0.000 0.287 58 I C 1.267 177.559 176.117 0.293 0.000 1.049 58 I CA -0.066 61.349 61.300 0.191 0.000 1.381 58 I CB 0.610 38.709 38.000 0.164 0.000 1.409 58 I HN 0.165 nan 8.210 nan 0.000 0.523 59 N N 3.980 122.875 118.700 0.324 0.000 2.488 59 N HA 0.003 4.743 4.740 -0.000 0.000 0.274 59 N C 1.039 176.772 175.510 0.372 0.000 1.111 59 N CA -0.070 53.184 53.050 0.339 0.000 0.974 59 N CB 1.284 39.942 38.487 0.285 0.000 1.089 59 N HN 0.717 nan 8.380 nan 0.000 0.465 60 S N 3.242 119.118 115.700 0.292 0.000 2.507 60 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 60 S C 1.705 176.309 174.600 0.006 0.000 0.988 60 S CA 0.283 58.594 58.200 0.185 0.000 0.944 60 S CB 0.016 63.364 63.200 0.245 0.000 0.762 60 S HN 0.625 nan 8.310 nan 0.000 0.526 61 R N 0.458 120.922 120.500 -0.061 0.000 2.120 61 R HA 0.028 4.367 4.340 -0.000 0.000 0.234 61 R C 0.931 176.820 176.300 -0.685 0.000 1.123 61 R CA 1.542 57.419 56.100 -0.372 0.000 0.975 61 R CB -0.626 29.434 30.300 -0.400 0.000 0.866 61 R HN 0.686 nan 8.270 nan 0.000 0.446 62 W N -3.425 117.685 121.300 -0.317 0.000 3.231 62 W HA 0.238 4.898 4.660 -0.000 0.000 0.234 62 W C 1.129 177.204 176.519 -0.739 0.000 1.099 62 W CA -0.615 56.323 57.345 -0.678 0.000 1.467 62 W CB -0.219 28.537 29.460 -1.174 0.000 0.800 62 W HN -0.022 nan 8.180 nan 0.000 0.739 63 W N 0.368 121.789 121.300 0.202 0.000 2.872 63 W HA 0.271 4.931 4.660 -0.000 0.000 0.266 63 W C 0.829 177.379 176.519 0.052 0.000 1.276 63 W CA 0.078 57.493 57.345 0.116 0.000 1.471 63 W CB -0.303 29.214 29.460 0.096 0.000 1.071 63 W HN -0.286 nan 8.180 nan 0.000 0.619 64 c N -0.751 117.954 118.600 0.176 0.000 3.241 64 c HA 0.646 5.216 4.570 -0.000 0.000 0.312 64 c C -0.697 173.383 174.090 -0.017 0.000 1.350 64 c CA -1.398 54.966 56.329 0.057 0.000 1.415 64 c CB 1.074 43.585 42.510 0.001 0.000 1.770 64 c HN 0.154 nan 8.230 nan 0.000 0.466 65 N N 0.861 119.531 118.700 -0.050 0.000 2.425 65 N HA 0.473 5.213 4.740 -0.000 0.000 0.268 65 N C -0.075 175.382 175.510 -0.090 0.000 0.991 65 N CA -0.113 52.901 53.050 -0.060 0.000 0.931 65 N CB 1.021 39.482 38.487 -0.044 0.000 1.130 65 N HN 0.849 nan 8.380 nan 0.000 0.493 66 D N 2.165 122.523 120.400 -0.069 0.000 2.479 66 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 66 D C 1.077 177.369 176.300 -0.014 0.000 1.177 66 D CA -0.007 53.960 54.000 -0.056 0.000 0.830 66 D CB -0.428 40.375 40.800 0.004 0.000 1.014 66 D HN 0.680 nan 8.370 nan 0.000 0.503 67 G N 2.074 110.859 108.800 -0.024 0.000 2.186 67 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.266 67 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.266 67 G C 0.911 175.804 174.900 -0.012 0.000 0.982 67 G CA 0.795 45.884 45.100 -0.019 0.000 0.670 67 G HN 0.670 nan 8.290 nan 0.000 0.533 68 R N -1.490 119.007 120.500 -0.004 0.000 2.527 68 R HA 0.333 4.672 4.340 -0.000 0.000 0.402 68 R C -0.196 176.096 176.300 -0.013 0.000 0.933 68 R CA 0.237 56.335 56.100 -0.003 0.000 1.171 68 R CB 0.093 30.403 30.300 0.016 0.000 1.612 68 R HN 0.190 nan 8.270 nan 0.000 0.546 69 T N 3.117 117.654 114.554 -0.028 0.000 2.794 69 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 69 T C -2.526 172.113 174.700 -0.101 0.000 0.987 69 T CA -1.550 60.517 62.100 -0.055 0.000 0.993 69 T CB 1.930 70.767 68.868 -0.053 0.000 0.939 69 T HN -0.035 nan 8.240 nan 0.000 0.449 70 P HA 0.251 nan 4.420 nan 0.000 0.266 70 P C 0.722 177.895 177.300 -0.211 0.000 1.193 70 P CA 0.587 63.606 63.100 -0.135 0.000 0.770 70 P CB 0.222 31.850 31.700 -0.120 0.000 0.836 71 G N 2.112 110.795 108.800 -0.195 0.000 2.370 71 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.295 71 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.295 71 G C 0.254 174.994 174.900 -0.266 0.000 1.045 71 G CA -0.040 44.906 45.100 -0.255 0.000 1.199 71 G HN 0.486 nan 8.290 nan 0.000 0.513 72 S N 0.939 116.537 115.700 -0.169 0.000 2.926 72 S HA -0.010 4.460 4.470 -0.000 0.000 0.288 72 S C 1.195 175.714 174.600 -0.136 0.000 0.796 72 S CA 0.463 58.582 58.200 -0.134 0.000 2.124 72 S CB -0.128 63.021 63.200 -0.085 0.000 1.323 72 S HN 0.550 nan 8.310 nan 0.000 0.684 73 R N 2.330 122.712 120.500 -0.196 0.000 2.474 73 R HA 0.368 4.708 4.340 -0.000 0.000 0.295 73 R C 0.127 176.369 176.300 -0.096 0.000 0.980 73 R CA -0.484 55.526 56.100 -0.149 0.000 0.934 73 R CB 0.893 31.054 30.300 -0.232 0.000 1.101 73 R HN 0.294 nan 8.270 nan 0.000 0.469 74 N N 3.200 121.878 118.700 -0.036 0.000 2.673 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 74 N C 0.457 175.996 175.510 0.048 0.000 1.709 74 N CA -0.051 53.002 53.050 0.006 0.000 0.792 74 N CB 0.203 38.689 38.487 -0.001 0.000 1.286 74 N HN 0.549 nan 8.380 nan 0.000 0.506 75 L N -0.683 120.571 121.223 0.053 0.000 2.261 75 L HA -0.107 4.232 4.340 -0.000 0.000 0.216 75 L C 1.323 178.320 176.870 0.211 0.000 1.114 75 L CA 0.976 55.881 54.840 0.110 0.000 0.777 75 L CB -0.185 41.890 42.059 0.026 0.000 0.910 75 L HN 0.458 nan 8.230 nan 0.000 0.440 76 c N -0.570 118.179 118.600 0.248 0.000 2.697 76 c HA 0.141 4.711 4.570 -0.000 0.000 0.267 76 c C 1.365 175.519 174.090 0.107 0.000 1.278 76 c CA -0.417 56.031 56.329 0.198 0.000 1.708 76 c CB -1.554 41.088 42.510 0.219 0.000 1.860 76 c HN 0.737 nan 8.230 nan 0.000 0.589 77 N N 1.185 119.936 118.700 0.084 0.000 2.714 77 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 77 N C -0.520 175.009 175.510 0.031 0.000 1.024 77 N CA 1.153 54.230 53.050 0.047 0.000 0.726 77 N CB -1.360 37.152 38.487 0.041 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -4.084 116.502 120.570 0.026 0.000 2.913 78 I HA 0.714 4.884 4.170 -0.000 0.000 0.302 78 I C -2.724 173.378 176.117 -0.024 0.000 1.246 78 I CA -2.267 59.035 61.300 0.004 0.000 1.010 78 I CB 2.671 40.675 38.000 0.007 0.000 1.259 78 I HN -0.211 nan 8.210 nan 0.000 0.434 79 P HA 0.184 nan 4.420 nan 0.000 0.279 79 P C 0.448 177.662 177.300 -0.144 0.000 1.239 79 P CA -0.216 62.836 63.100 -0.081 0.000 0.789 79 P CB 1.514 33.176 31.700 -0.062 0.000 0.933 80 c N 1.493 119.932 118.600 -0.268 0.000 2.409 80 c HA -0.119 4.451 4.570 -0.000 0.000 0.284 80 c C 2.915 176.741 174.090 -0.440 0.000 1.354 80 c CA 1.723 57.732 56.329 -0.533 0.000 1.787 80 c CB -1.929 39.850 42.510 -1.218 0.000 1.900 80 c HN 0.709 nan 8.230 nan 0.000 0.520 81 S N 1.788 117.338 115.700 -0.250 0.000 2.419 81 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 81 S C 1.901 176.475 174.600 -0.043 0.000 1.016 81 S CA 1.257 59.400 58.200 -0.096 0.000 0.974 81 S CB -0.459 62.714 63.200 -0.045 0.000 0.786 81 S HN 0.647 nan 8.310 nan 0.000 0.492 82 A N 1.614 124.401 122.820 -0.055 0.000 2.067 82 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 82 A C 2.097 179.678 177.584 -0.004 0.000 1.158 82 A CA 0.907 52.931 52.037 -0.022 0.000 0.661 82 A CB -0.690 18.295 19.000 -0.024 0.000 0.801 82 A HN 0.582 nan 8.150 nan 0.000 0.452 83 L N -1.059 120.161 121.223 -0.006 0.000 2.554 83 L HA 0.032 4.372 4.340 -0.000 0.000 0.226 83 L C 1.242 178.167 176.870 0.092 0.000 1.137 83 L CA -0.034 54.833 54.840 0.045 0.000 0.863 83 L CB -0.060 42.045 42.059 0.076 0.000 0.985 83 L HN 0.233 nan 8.230 nan 0.000 0.451 84 L N -1.208 120.068 121.223 0.087 0.000 2.640 84 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 84 L C 1.276 178.194 176.870 0.080 0.000 1.123 84 L CA 0.503 55.408 54.840 0.109 0.000 0.900 84 L CB -0.192 41.944 42.059 0.128 0.000 1.146 84 L HN 0.021 nan 8.230 nan 0.000 0.484 85 S N -0.856 114.881 115.700 0.061 0.000 2.584 85 S HA 0.056 4.526 4.470 -0.000 0.000 0.270 85 S C 1.592 176.237 174.600 0.076 0.000 1.346 85 S CA 0.344 58.576 58.200 0.052 0.000 1.018 85 S CB 0.803 64.024 63.200 0.034 0.000 0.899 85 S HN 0.445 nan 8.310 nan 0.000 0.542 86 S N 1.393 117.132 115.700 0.065 0.000 2.522 86 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 86 S C 0.247 174.927 174.600 0.132 0.000 0.986 86 S CA 0.268 58.516 58.200 0.081 0.000 0.929 86 S CB -0.336 62.868 63.200 0.007 0.000 0.769 86 S HN 0.780 nan 8.310 nan 0.000 0.529 87 D N 2.072 122.525 120.400 0.088 0.000 2.359 87 D HA 0.215 4.854 4.640 -0.000 0.000 0.230 87 D C 0.971 177.285 176.300 0.024 0.000 1.118 87 D CA -0.812 53.234 54.000 0.076 0.000 0.844 87 D CB 0.524 41.354 40.800 0.050 0.000 1.059 87 D HN 0.417 nan 8.370 nan 0.000 0.493 88 I N 0.842 121.397 120.570 -0.025 0.000 3.550 88 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 88 I C 1.061 176.986 176.117 -0.320 0.000 1.291 88 I CA -0.088 61.111 61.300 -0.168 0.000 1.298 88 I CB -0.381 37.452 38.000 -0.278 0.000 1.026 88 I HN 0.128 nan 8.210 nan 0.000 0.491 89 T N 1.969 116.349 114.554 -0.289 0.000 2.635 89 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 89 T C 2.180 176.776 174.700 -0.174 0.000 1.040 89 T CA 2.174 64.108 62.100 -0.277 0.000 1.156 89 T CB -0.323 68.534 68.868 -0.018 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.430 90 A N 1.180 123.941 122.820 -0.097 0.000 1.908 90 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 90 A C 2.647 180.185 177.584 -0.076 0.000 1.181 90 A CA 2.114 54.114 52.037 -0.062 0.000 0.627 90 A CB -0.944 18.038 19.000 -0.030 0.000 0.818 90 A HN 0.446 nan 8.150 nan 0.000 0.445 91 S N -0.575 115.070 115.700 -0.091 0.000 2.356 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 91 S C 1.914 176.426 174.600 -0.146 0.000 1.032 91 S CA 1.439 59.592 58.200 -0.079 0.000 1.005 91 S CB -0.446 62.714 63.200 -0.067 0.000 0.867 91 S HN 0.348 nan 8.310 nan 0.000 0.449 92 V N 2.972 122.734 119.914 -0.254 0.000 2.343 92 V HA -0.155 3.964 4.120 -0.000 0.000 0.247 92 V C 2.063 177.972 176.094 -0.308 0.000 1.051 92 V CA 1.543 63.632 62.300 -0.351 0.000 1.036 92 V CB -0.756 30.791 31.823 -0.459 0.000 0.654 92 V HN 0.423 nan 8.190 nan 0.000 0.451 93 N N -0.718 117.852 118.700 -0.216 0.000 2.244 93 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 93 N C 1.803 177.238 175.510 -0.125 0.000 1.016 93 N CA 1.636 54.586 53.050 -0.167 0.000 0.866 93 N CB -0.766 37.666 38.487 -0.091 0.000 0.980 93 N HN 0.541 nan 8.380 nan 0.000 0.430 94 c N 0.871 119.417 118.600 -0.090 0.000 2.457 94 c HA 0.203 4.773 4.570 -0.000 0.000 0.278 94 c C 2.752 176.774 174.090 -0.114 0.000 1.309 94 c CA 0.824 57.121 56.329 -0.055 0.000 1.735 94 c CB -1.162 41.345 42.510 -0.005 0.000 1.992 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.415 123.187 122.820 -0.080 0.000 1.940 95 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 95 A C 2.182 179.779 177.584 0.021 0.000 1.176 95 A CA 1.855 53.932 52.037 0.068 0.000 0.631 95 A CB -0.575 18.422 19.000 -0.004 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.224 120.061 120.400 -0.190 0.000 2.097 96 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 96 K C 1.999 178.637 176.600 0.063 0.000 1.049 96 K CA 1.636 57.798 56.287 -0.207 0.000 0.933 96 K CB -0.142 32.029 32.500 -0.549 0.000 0.717 96 K HN 0.466 nan 8.250 nan 0.000 0.442 97 K N 0.549 120.944 120.400 -0.009 0.000 2.103 97 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 97 K C 2.091 178.649 176.600 -0.070 0.000 1.052 97 K CA 0.933 57.243 56.287 0.038 0.000 0.945 97 K CB -0.025 32.531 32.500 0.093 0.000 0.722 97 K HN 0.096 nan 8.250 nan 0.000 0.443 98 I N 0.593 120.949 120.570 -0.357 0.000 2.179 98 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 98 I C 2.269 178.262 176.117 -0.208 0.000 1.088 98 I CA 0.900 61.804 61.300 -0.660 0.000 1.357 98 I CB -0.194 37.199 38.000 -1.013 0.000 1.051 98 I HN -0.036 nan 8.210 nan 0.000 0.409 99 V N -0.124 119.840 119.914 0.082 0.000 3.141 99 V HA -0.136 3.984 4.120 -0.000 0.000 0.265 99 V C 1.903 178.100 176.094 0.171 0.000 1.126 99 V CA 1.750 64.167 62.300 0.195 0.000 1.141 99 V CB -0.112 31.973 31.823 0.437 0.000 0.743 99 V HN 0.352 nan 8.190 nan 0.000 0.492 100 S N -0.783 115.010 115.700 0.155 0.000 2.540 100 S HA 0.046 4.515 4.470 -0.000 0.000 0.218 100 S C 1.256 175.911 174.600 0.092 0.000 0.977 100 S CA 0.393 58.674 58.200 0.135 0.000 0.918 100 S CB 0.081 63.379 63.200 0.162 0.000 0.806 100 S HN 0.671 nan 8.310 nan 0.000 0.496 101 D N 1.199 121.646 120.400 0.077 0.000 2.378 101 D HA 0.148 4.787 4.640 -0.000 0.000 0.227 101 D C 1.413 177.735 176.300 0.036 0.000 1.012 101 D CA 0.943 54.993 54.000 0.084 0.000 0.905 101 D CB -0.181 40.720 40.800 0.168 0.000 0.895 101 D HN 0.457 nan 8.370 nan 0.000 0.532 102 G N 0.214 109.034 108.800 0.033 0.000 2.211 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.201 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.201 102 G C 0.797 175.708 174.900 0.019 0.000 0.997 102 G CA 0.111 45.224 45.100 0.020 0.000 0.652 102 G HN 0.426 nan 8.290 nan 0.000 0.500 103 N N 0.157 118.862 118.700 0.009 0.000 2.170 103 N HA 0.386 5.126 4.740 -0.000 0.000 0.222 103 N C 1.489 177.005 175.510 0.011 0.000 1.218 103 N CA 0.957 54.012 53.050 0.008 0.000 0.889 103 N CB 0.625 39.100 38.487 -0.020 0.000 1.083 103 N HN 1.123 nan 8.380 nan 0.000 0.520 104 G N 1.829 110.647 108.800 0.031 0.000 2.582 104 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.288 104 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.288 104 G C 0.518 175.271 174.900 -0.245 0.000 1.247 104 G CA 0.278 45.393 45.100 0.025 0.000 0.972 104 G HN 0.241 nan 8.290 nan 0.000 0.557 105 M N 1.496 120.669 119.600 -0.713 0.000 2.618 105 M HA 0.073 4.553 4.480 -0.000 0.000 0.240 105 M C 1.851 177.876 176.300 -0.459 0.000 1.123 105 M CA 0.242 54.971 55.300 -0.951 0.000 1.060 105 M CB -0.276 30.886 32.600 -2.397 0.000 1.535 105 M HN 0.450 nan 8.290 nan 0.000 0.507 106 N N 1.089 119.708 118.700 -0.136 0.000 2.520 106 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 106 N C 1.548 177.095 175.510 0.061 0.000 1.068 106 N CA 0.736 53.884 53.050 0.163 0.000 0.911 106 N CB 0.100 38.687 38.487 0.166 0.000 0.961 106 N HN 0.339 nan 8.380 nan 0.000 0.446 107 A N -0.139 122.614 122.820 -0.112 0.000 2.121 107 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 107 A C 0.567 177.917 177.584 -0.390 0.000 1.154 107 A CA 0.388 52.230 52.037 -0.325 0.000 0.679 107 A CB -0.140 18.470 19.000 -0.651 0.000 0.795 107 A HN 0.266 nan 8.150 nan 0.000 0.458 108 W N 0.229 121.499 121.300 -0.051 0.000 2.283 108 W HA 0.378 5.038 4.660 -0.000 0.000 0.317 108 W C 0.601 177.187 176.519 0.112 0.000 1.042 108 W CA -0.901 56.451 57.345 0.012 0.000 1.348 108 W CB 1.126 30.562 29.460 -0.040 0.000 1.216 108 W HN -0.029 nan 8.180 nan 0.000 0.404 109 V N 3.740 123.784 119.914 0.215 0.000 2.282 109 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 109 V C 2.317 178.508 176.094 0.160 0.000 1.057 109 V CA 2.777 65.172 62.300 0.159 0.000 1.032 109 V CB -1.062 30.817 31.823 0.094 0.000 0.645 109 V HN 0.687 nan 8.190 nan 0.000 0.447 110 A N -1.245 121.688 122.820 0.188 0.000 1.972 110 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 110 A C 1.941 179.599 177.584 0.124 0.000 1.169 110 A CA 1.834 53.950 52.037 0.132 0.000 0.635 110 A CB -0.844 18.264 19.000 0.180 0.000 0.810 110 A HN 0.770 nan 8.150 nan 0.000 0.446 111 W N 0.736 122.061 121.300 0.042 0.000 2.381 111 W HA -0.113 4.547 4.660 -0.000 0.000 0.301 111 W C 2.264 178.765 176.519 -0.030 0.000 1.205 111 W CA 1.676 59.008 57.345 -0.021 0.000 1.285 111 W CB -0.071 29.358 29.460 -0.051 0.000 1.133 111 W HN 0.216 nan 8.180 nan 0.000 0.521 112 R N -0.046 120.534 120.500 0.135 0.000 2.115 112 R HA -0.112 4.227 4.340 -0.000 0.000 0.230 112 R C 1.680 177.857 176.300 -0.205 0.000 1.111 112 R CA 1.778 57.835 56.100 -0.072 0.000 0.976 112 R CB -0.750 29.621 30.300 0.118 0.000 0.870 112 R HN 0.435 nan 8.270 nan 0.000 0.445 113 N N -0.329 118.279 118.700 -0.154 0.000 2.395 113 N HA 0.014 4.754 4.740 -0.000 0.000 0.175 113 N C 1.296 176.633 175.510 -0.289 0.000 1.029 113 N CA 0.277 53.218 53.050 -0.183 0.000 0.897 113 N CB 0.338 38.748 38.487 -0.128 0.000 0.991 113 N HN 0.011 nan 8.380 nan 0.000 0.441 114 R N -0.760 119.508 120.500 -0.387 0.000 2.469 114 R HA 0.307 4.647 4.340 -0.000 0.000 0.250 114 R C 0.745 176.806 176.300 -0.399 0.000 0.909 114 R CA 0.236 56.008 56.100 -0.548 0.000 1.050 114 R CB 0.111 29.689 30.300 -1.204 0.000 1.256 114 R HN 0.255 nan 8.270 nan 0.000 0.550 115 c N 0.408 118.732 118.600 -0.460 0.000 2.553 115 c HA 0.248 4.818 4.570 -0.000 0.000 0.447 115 c C 1.197 174.904 174.090 -0.639 0.000 1.351 115 c CA -0.515 55.539 56.329 -0.459 0.000 2.354 115 c CB 0.355 42.524 42.510 -0.568 0.000 2.905 115 c HN 0.235 nan 8.230 nan 0.000 0.554 116 K N 1.340 121.078 120.400 -1.104 0.000 2.511 116 K HA 0.294 4.614 4.320 -0.000 0.000 0.280 116 K C 1.164 177.532 176.600 -0.387 0.000 1.008 116 K CA 1.334 57.062 56.287 -0.931 0.000 1.050 116 K CB -0.169 31.751 32.500 -0.966 0.000 0.889 116 K HN 0.669 nan 8.250 nan 0.000 0.484 117 G N 2.201 110.875 108.800 -0.211 0.000 2.179 117 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.260 117 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.260 117 G C 0.248 175.109 174.900 -0.064 0.000 0.977 117 G CA 0.636 45.675 45.100 -0.102 0.000 0.641 117 G HN 0.764 nan 8.290 nan 0.000 0.533 118 T N -0.671 113.847 114.554 -0.060 0.000 2.937 118 T HA 0.506 4.855 4.350 -0.000 0.000 0.283 118 T C -0.472 174.257 174.700 0.049 0.000 1.012 118 T CA 0.323 62.423 62.100 -0.000 0.000 0.997 118 T CB 1.456 70.341 68.868 0.028 0.000 1.136 118 T HN 0.127 nan 8.240 nan 0.000 0.551 119 D N 1.828 122.265 120.400 0.062 0.000 2.483 119 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 119 D C 1.611 177.993 176.300 0.137 0.000 1.173 119 D CA -0.417 53.628 54.000 0.075 0.000 0.964 119 D CB -0.111 40.711 40.800 0.037 0.000 1.046 119 D HN 0.354 nan 8.370 nan 0.000 0.517 120 V N 1.888 121.924 119.914 0.203 0.000 2.913 120 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 120 V C 2.062 178.351 176.094 0.325 0.000 1.098 120 V CA 1.446 63.964 62.300 0.363 0.000 1.121 120 V CB -0.957 31.054 31.823 0.314 0.000 0.714 120 V HN 0.432 nan 8.190 nan 0.000 0.487 121 Q N 1.844 121.755 119.800 0.184 0.000 2.297 121 Q HA -0.078 4.262 4.340 -0.000 0.000 0.208 121 Q C 2.072 178.129 176.000 0.095 0.000 0.981 121 Q CA 2.020 57.906 55.803 0.138 0.000 0.876 121 Q CB -0.683 28.108 28.738 0.087 0.000 0.921 121 Q HN 0.714 nan 8.270 nan 0.000 0.446 122 A N -0.510 122.328 122.820 0.029 0.000 2.024 122 A HA -0.156 4.163 4.320 -0.000 0.000 0.220 122 A C 1.475 178.931 177.584 -0.215 0.000 1.164 122 A CA 1.217 53.174 52.037 -0.133 0.000 0.643 122 A CB -1.073 17.775 19.000 -0.253 0.000 0.806 122 A HN 0.694 nan 8.150 nan 0.000 0.451 123 W N 0.109 121.457 121.300 0.080 0.000 2.699 123 W HA 0.084 4.744 4.660 -0.000 0.000 0.249 123 W C 1.568 178.131 176.519 0.074 0.000 1.280 123 W CA 0.861 58.262 57.345 0.093 0.000 1.345 123 W CB -0.129 29.403 29.460 0.121 0.000 1.128 123 W HN 0.502 nan 8.180 nan 0.000 0.642 124 I N -1.819 118.868 120.570 0.195 0.000 3.974 124 I HA 0.336 4.506 4.170 -0.000 0.000 0.334 124 I C 0.935 177.090 176.117 0.064 0.000 1.437 124 I CA -0.643 60.735 61.300 0.131 0.000 1.113 124 I CB -0.364 37.714 38.000 0.130 0.000 1.063 124 I HN -0.293 nan 8.210 nan 0.000 0.400 125 R N 2.131 122.647 120.500 0.026 0.000 2.522 125 R HA 0.294 4.634 4.340 -0.000 0.000 0.284 125 R C 1.233 177.532 176.300 -0.001 0.000 1.032 125 R CA 1.443 57.541 56.100 -0.004 0.000 1.049 125 R CB 0.362 30.634 30.300 -0.046 0.000 0.956 125 R HN 0.590 nan 8.270 nan 0.000 0.422 126 G N 2.443 111.245 108.800 0.003 0.000 2.199 126 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 126 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 126 G C 0.844 175.751 174.900 0.011 0.000 0.982 126 G CA 0.250 45.352 45.100 0.004 0.000 0.632 126 G HN 0.689 nan 8.290 nan 0.000 0.529 127 c N 0.699 119.311 118.600 0.020 0.000 2.485 127 c HA 0.275 4.845 4.570 -0.000 0.000 0.278 127 c C 1.712 175.813 174.090 0.018 0.000 1.356 127 c CA 0.501 56.843 56.329 0.021 0.000 1.747 127 c CB -0.725 41.803 42.510 0.031 0.000 2.001 127 c HN 0.673 nan 8.230 nan 0.000 0.501 128 R N 0.684 121.196 120.500 0.020 0.000 3.038 128 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 128 R C -0.454 175.856 176.300 0.016 0.000 0.866 128 R CA 0.218 56.328 56.100 0.017 0.000 0.601 128 R CB -1.883 28.424 30.300 0.012 0.000 1.107 128 R HN 0.596 nan 8.270 nan 0.000 0.492 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 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