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 1kiq_1_C 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 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 2 V N 5.389 125.300 119.914 -0.005 0.000 2.370 2 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 2 V C -0.183 175.961 176.094 0.083 0.000 1.029 2 V CA -0.535 61.833 62.300 0.114 0.000 0.870 2 V CB 0.511 32.399 31.823 0.108 0.000 0.984 2 V HN 0.554 nan 8.190 nan 0.000 0.451 3 F N 2.329 122.317 119.950 0.063 0.000 2.380 3 F HA 0.625 5.151 4.527 -0.001 0.000 0.325 3 F C 1.245 176.987 175.800 -0.097 0.000 1.136 3 F CA 0.355 58.329 58.000 -0.044 0.000 1.171 3 F CB 0.883 39.800 39.000 -0.139 0.000 1.230 3 F HN 0.556 nan 8.300 nan 0.000 0.554 4 G N 0.638 109.496 108.800 0.096 0.000 2.476 4 G HA2 0.316 4.276 3.960 -0.000 0.000 0.286 4 G HA3 0.316 4.276 3.960 -0.000 0.000 0.286 4 G C 0.705 175.469 174.900 -0.226 0.000 1.177 4 G CA -0.732 44.364 45.100 -0.007 0.000 0.870 4 G HN 0.797 nan 8.290 nan 0.000 0.528 5 R N -0.626 119.722 120.500 -0.253 0.000 2.096 5 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 5 R C 1.898 178.104 176.300 -0.157 0.000 1.127 5 R CA 1.818 57.709 56.100 -0.348 0.000 0.968 5 R CB -0.994 29.348 30.300 0.070 0.000 0.861 5 R HN 0.404 nan 8.270 nan 0.000 0.440 6 c N 1.153 119.726 118.600 -0.045 0.000 2.457 6 c HA 0.018 4.587 4.570 -0.000 0.000 0.278 6 c C 2.616 176.698 174.090 -0.013 0.000 1.309 6 c CA 0.697 57.019 56.329 -0.011 0.000 1.735 6 c CB -0.591 41.928 42.510 0.016 0.000 1.992 6 c HN 0.659 nan 8.230 nan 0.000 0.493 7 E N 0.762 120.971 120.200 0.015 0.000 2.077 7 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 7 E C 2.054 178.698 176.600 0.074 0.000 0.989 7 E CA 1.078 57.538 56.400 0.099 0.000 0.800 7 E CB -0.161 29.649 29.700 0.183 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.452 8 L N 0.996 122.161 121.223 -0.097 0.000 2.027 8 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 8 L C 2.366 179.077 176.870 -0.265 0.000 1.074 8 L CA 2.181 56.751 54.840 -0.450 0.000 0.745 8 L CB -0.845 40.814 42.059 -0.666 0.000 0.898 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.257 122.465 122.820 -0.164 0.000 1.892 9 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 9 A C 2.468 180.022 177.584 -0.050 0.000 1.188 9 A CA 2.457 54.451 52.037 -0.072 0.000 0.631 9 A CB -1.393 17.600 19.000 -0.010 0.000 0.822 9 A HN 0.613 nan 8.150 nan 0.000 0.447 10 A N -0.430 122.370 122.820 -0.033 0.000 1.908 10 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 10 A C 2.511 180.083 177.584 -0.019 0.000 1.181 10 A CA 2.301 54.329 52.037 -0.016 0.000 0.627 10 A CB -1.041 17.962 19.000 0.005 0.000 0.818 10 A HN 1.194 nan 8.150 nan 0.000 0.445 11 A N -0.978 121.832 122.820 -0.017 0.000 1.969 11 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 11 A C 2.213 179.832 177.584 0.058 0.000 1.169 11 A CA 1.643 53.702 52.037 0.037 0.000 0.635 11 A CB -0.473 18.549 19.000 0.035 0.000 0.810 11 A HN 0.541 nan 8.150 nan 0.000 0.445 12 M N -1.094 118.466 119.600 -0.067 0.000 2.200 12 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 12 M C 2.267 178.504 176.300 -0.106 0.000 1.066 12 M CA 1.484 56.716 55.300 -0.113 0.000 1.127 12 M CB -0.180 32.320 32.600 -0.166 0.000 1.379 12 M HN 0.371 nan 8.290 nan 0.000 0.420 13 K N 0.624 120.979 120.400 -0.075 0.000 2.057 13 K HA -0.191 4.128 4.320 -0.000 0.000 0.206 13 K C 2.061 178.612 176.600 -0.082 0.000 1.050 13 K CA 1.388 57.635 56.287 -0.067 0.000 0.935 13 K CB -0.098 32.382 32.500 -0.034 0.000 0.715 13 K HN 0.173 nan 8.250 nan 0.000 0.439 14 R N -0.199 120.247 120.500 -0.090 0.000 2.193 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 14 R C 0.563 176.690 176.300 -0.289 0.000 1.110 14 R CA 1.562 57.558 56.100 -0.172 0.000 0.988 14 R CB -0.098 30.093 30.300 -0.182 0.000 0.871 14 R HN 0.310 nan 8.270 nan 0.000 0.458 15 H N -1.652 117.336 119.070 -0.137 0.000 2.487 15 H HA 0.282 4.837 4.556 -0.000 0.000 0.290 15 H C 0.527 175.727 175.328 -0.214 0.000 1.081 15 H CA 0.477 56.428 56.048 -0.163 0.000 1.116 15 H CB 1.284 30.935 29.762 -0.184 0.000 1.560 15 H HN 0.454 nan 8.280 nan 0.000 0.548 16 G N 0.646 109.378 108.800 -0.113 0.000 2.143 16 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 16 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 16 G C 0.871 175.632 174.900 -0.231 0.000 0.991 16 G CA 0.460 45.478 45.100 -0.137 0.000 0.689 16 G HN 0.460 nan 8.290 nan 0.000 0.522 17 L N -0.103 120.917 121.223 -0.338 0.000 2.446 17 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 17 L C 1.243 177.932 176.870 -0.301 0.000 1.116 17 L CA 0.159 54.639 54.840 -0.600 0.000 0.844 17 L CB 0.049 41.480 42.059 -1.047 0.000 0.970 17 L HN 0.207 nan 8.230 nan 0.000 0.457 18 D N 1.081 121.419 120.400 -0.103 0.000 2.389 18 D HA -0.067 4.573 4.640 -0.000 0.000 0.263 18 D C 0.677 177.041 176.300 0.107 0.000 1.255 18 D CA 0.501 54.526 54.000 0.041 0.000 0.914 18 D CB 0.163 40.982 40.800 0.031 0.000 1.116 18 D HN 0.047 nan 8.370 nan 0.000 0.502 19 N N 2.555 121.374 118.700 0.199 0.000 2.800 19 N HA -0.297 4.443 4.740 -0.000 0.000 0.250 19 N C -1.051 174.572 175.510 0.188 0.000 1.078 19 N CA 0.390 53.550 53.050 0.184 0.000 0.804 19 N CB -1.961 36.586 38.487 0.100 0.000 1.135 19 N HN 0.488 nan 8.380 nan 0.000 0.565 20 Y N 2.128 122.503 120.300 0.126 0.000 2.569 20 Y HA 0.187 4.736 4.550 -0.001 0.000 0.332 20 Y C 0.924 176.979 175.900 0.258 0.000 1.120 20 Y CA 0.275 58.434 58.100 0.099 0.000 1.416 20 Y CB 0.391 38.809 38.460 -0.071 0.000 1.210 20 Y HN 0.153 nan 8.280 nan 0.000 0.528 21 R N 3.864 124.086 120.500 -0.463 0.000 3.627 21 R HA -0.215 4.124 4.340 -0.000 0.000 0.281 21 R C 1.026 177.223 176.300 -0.171 0.000 1.140 21 R CA 1.009 56.922 56.100 -0.310 0.000 0.761 21 R CB -2.383 27.778 30.300 -0.233 0.000 1.181 21 R HN 1.523 nan 8.270 nan 0.000 0.472 22 G N -1.725 107.018 108.800 -0.094 0.000 2.179 22 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 22 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 22 G C -0.222 174.598 174.900 -0.134 0.000 0.977 22 G CA 0.408 45.429 45.100 -0.132 0.000 0.641 22 G HN 0.360 nan 8.290 nan 0.000 0.533 23 Y N 2.415 122.798 120.300 0.139 0.000 2.383 23 Y HA 0.510 5.059 4.550 -0.001 0.000 0.344 23 Y C 1.284 177.356 175.900 0.286 0.000 0.986 23 Y CA -0.337 57.872 58.100 0.183 0.000 1.175 23 Y CB 1.103 39.684 38.460 0.202 0.000 1.152 23 Y HN 0.389 nan 8.280 nan 0.000 0.511 24 S N 2.920 118.825 115.700 0.342 0.000 2.568 24 S HA -0.024 4.446 4.470 -0.000 0.000 0.282 24 S C 1.221 176.049 174.600 0.380 0.000 1.338 24 S CA -0.769 57.605 58.200 0.289 0.000 1.045 24 S CB 0.737 64.060 63.200 0.205 0.000 0.873 24 S HN 0.760 nan 8.310 nan 0.000 0.516 25 L N 3.731 125.148 121.223 0.323 0.000 2.051 25 L HA -0.008 4.331 4.340 -0.000 0.000 0.214 25 L C 2.482 179.556 176.870 0.340 0.000 1.076 25 L CA 2.521 57.567 54.840 0.344 0.000 0.758 25 L CB -1.641 40.527 42.059 0.181 0.000 0.890 25 L HN 1.045 nan 8.230 nan 0.000 0.433 26 G N -0.699 108.263 108.800 0.271 0.000 2.505 26 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 26 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 26 G C 1.478 176.513 174.900 0.225 0.000 1.145 26 G CA 1.041 46.308 45.100 0.278 0.000 0.761 26 G HN 0.541 nan 8.290 nan 0.000 0.571 27 N N 0.535 119.337 118.700 0.171 0.000 2.061 27 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 27 N C 1.990 177.340 175.510 -0.268 0.000 1.030 27 N CA 1.732 54.791 53.050 0.017 0.000 0.856 27 N CB -0.406 37.962 38.487 -0.198 0.000 1.023 27 N HN 0.639 nan 8.380 nan 0.000 0.424 28 W N 1.177 122.413 121.300 -0.107 0.000 2.388 28 W HA -0.002 4.658 4.660 -0.001 0.000 0.294 28 W C 2.423 178.820 176.519 -0.203 0.000 1.212 28 W CA 0.010 57.210 57.345 -0.242 0.000 1.271 28 W CB -0.913 28.406 29.460 -0.234 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.336 119.615 119.914 0.061 0.000 2.358 29 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 29 V C 2.219 178.172 176.094 -0.234 0.000 1.047 29 V CA 1.762 64.043 62.300 -0.031 0.000 1.035 29 V CB -1.203 30.639 31.823 0.032 0.000 0.658 29 V HN 0.429 nan 8.190 nan 0.000 0.452 30 c N 0.435 118.820 118.600 -0.360 0.000 2.429 30 c HA -0.097 4.472 4.570 -0.000 0.000 0.277 30 c C 3.098 177.084 174.090 -0.173 0.000 1.262 30 c CA 0.857 56.861 56.329 -0.541 0.000 1.733 30 c CB -1.203 41.213 42.510 -0.158 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.496 123.256 122.820 -0.100 0.000 1.883 31 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 31 A C 2.500 179.986 177.584 -0.162 0.000 1.186 31 A CA 2.433 54.397 52.037 -0.121 0.000 0.624 31 A CB -1.279 17.470 19.000 -0.417 0.000 0.822 31 A HN 0.873 nan 8.150 nan 0.000 0.444 32 A N -0.156 122.560 122.820 -0.173 0.000 1.933 32 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 32 A C 2.045 179.467 177.584 -0.270 0.000 1.175 32 A CA 2.453 54.426 52.037 -0.106 0.000 0.628 32 A CB -0.434 18.599 19.000 0.055 0.000 0.814 32 A HN 0.519 nan 8.150 nan 0.000 0.444 33 K N -0.238 119.851 120.400 -0.518 0.000 1.978 33 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 33 K C 1.356 177.510 176.600 -0.743 0.000 1.049 33 K CA 2.119 57.719 56.287 -1.146 0.000 0.939 33 K CB -0.848 30.827 32.500 -1.374 0.000 0.721 33 K HN 0.346 nan 8.250 nan 0.000 0.441 34 F N 1.178 120.915 119.950 -0.356 0.000 2.451 34 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 34 F C 2.159 177.884 175.800 -0.126 0.000 1.101 34 F CA 0.906 58.787 58.000 -0.199 0.000 1.436 34 F CB 0.037 38.953 39.000 -0.140 0.000 1.074 34 F HN 0.168 nan 8.300 nan 0.000 0.553 35 E N -0.653 119.557 120.200 0.016 0.000 2.099 35 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 35 E C 1.907 178.507 176.600 0.000 0.000 0.962 35 E CA 1.447 57.876 56.400 0.048 0.000 0.826 35 E CB -0.298 29.447 29.700 0.075 0.000 0.788 35 E HN 0.345 nan 8.360 nan 0.000 0.461 36 S N -0.217 115.448 115.700 -0.058 0.000 2.819 36 S HA 0.108 4.577 4.470 -0.000 0.000 0.249 36 S C 0.338 174.871 174.600 -0.112 0.000 1.030 36 S CA 0.046 58.220 58.200 -0.044 0.000 1.052 36 S CB -0.028 63.181 63.200 0.016 0.000 1.017 36 S HN 0.119 nan 8.310 nan 0.000 0.576 37 N N 1.434 119.969 118.700 -0.276 0.000 2.714 37 N HA -0.242 4.498 4.740 -0.000 0.000 0.252 37 N C -0.458 174.855 175.510 -0.328 0.000 1.014 37 N CA 0.886 53.668 53.050 -0.447 0.000 0.735 37 N CB -2.195 36.134 38.487 -0.263 0.000 0.924 37 N HN 0.533 nan 8.380 nan 0.000 0.540 38 F N -4.257 115.661 119.950 -0.053 0.000 3.006 38 F HA -0.297 4.230 4.527 -0.001 0.000 0.289 38 F C 0.814 176.670 175.800 0.094 0.000 0.772 38 F CA 0.858 58.866 58.000 0.014 0.000 1.162 38 F CB -2.212 36.819 39.000 0.053 0.000 1.382 38 F HN 0.480 nan 8.300 nan 0.000 0.406 39 N N 0.904 119.709 118.700 0.175 0.000 2.414 39 N HA 0.320 5.060 4.740 -0.000 0.000 0.256 39 N C 1.174 176.773 175.510 0.148 0.000 1.029 39 N CA 0.618 53.756 53.050 0.148 0.000 0.948 39 N CB 1.130 39.661 38.487 0.073 0.000 1.102 39 N HN 0.204 nan 8.380 nan 0.000 0.496 40 T N 0.860 115.522 114.554 0.179 0.000 2.962 40 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 40 T C 0.973 175.742 174.700 0.116 0.000 1.088 40 T CA 1.257 63.455 62.100 0.163 0.000 1.127 40 T CB -0.237 68.744 68.868 0.189 0.000 0.883 40 T HN 0.752 nan 8.240 nan 0.000 0.493 41 Q N 0.707 120.560 119.800 0.090 0.000 2.198 41 Q HA 0.635 4.975 4.340 -0.000 0.000 0.209 41 Q C 0.717 176.745 176.000 0.046 0.000 0.848 41 Q CA -0.352 55.495 55.803 0.072 0.000 0.974 41 Q CB 0.072 28.843 28.738 0.056 0.000 1.115 41 Q HN 0.496 nan 8.270 nan 0.000 0.494 42 A N 1.753 124.599 122.820 0.044 0.000 2.540 42 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 42 A C 0.392 177.960 177.584 -0.027 0.000 1.061 42 A CA 0.639 52.683 52.037 0.012 0.000 0.758 42 A CB 0.131 19.143 19.000 0.020 0.000 0.991 42 A HN 0.474 nan 8.150 nan 0.000 0.502 43 T N -0.401 114.103 114.554 -0.084 0.000 2.883 43 T HA 0.708 5.057 4.350 -0.000 0.000 0.296 43 T C -0.792 173.819 174.700 -0.148 0.000 1.117 43 T CA -0.926 61.046 62.100 -0.214 0.000 1.006 43 T CB 1.662 70.328 68.868 -0.337 0.000 1.191 43 T HN 0.648 nan 8.240 nan 0.000 0.508 44 N N -0.245 118.349 118.700 -0.178 0.000 2.905 44 N HA 0.249 4.989 4.740 -0.000 0.000 0.255 44 N C -1.229 174.239 175.510 -0.070 0.000 1.199 44 N CA -0.435 52.564 53.050 -0.085 0.000 0.911 44 N CB 1.678 40.147 38.487 -0.031 0.000 1.550 44 N HN 0.700 nan 8.380 nan 0.000 0.599 45 R N 2.364 122.832 120.500 -0.054 0.000 2.389 45 R HA 0.325 4.665 4.340 -0.000 0.000 0.295 45 R C -0.742 175.561 176.300 0.005 0.000 1.075 45 R CA -0.043 56.044 56.100 -0.021 0.000 1.005 45 R CB 0.276 30.567 30.300 -0.014 0.000 0.987 45 R HN 0.605 nan 8.270 nan 0.000 0.452 46 N N 0.325 119.040 118.700 0.025 0.000 2.472 46 N HA 0.091 4.831 4.740 -0.000 0.000 0.289 46 N C 1.085 176.613 175.510 0.030 0.000 1.156 46 N CA -0.317 52.752 53.050 0.033 0.000 0.940 46 N CB 1.527 40.045 38.487 0.051 0.000 1.200 46 N HN 0.622 nan 8.380 nan 0.000 0.511 47 T N -2.110 112.460 114.554 0.028 0.000 2.653 47 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 47 T C 0.337 175.053 174.700 0.027 0.000 1.035 47 T CA 1.182 63.296 62.100 0.024 0.000 1.154 47 T CB -0.664 68.217 68.868 0.022 0.000 0.862 47 T HN 0.601 nan 8.240 nan 0.000 0.441 48 D N 1.577 121.998 120.400 0.035 0.000 2.399 48 D HA 0.223 4.862 4.640 -0.000 0.000 0.241 48 D C 1.507 177.831 176.300 0.040 0.000 1.133 48 D CA 0.190 54.212 54.000 0.037 0.000 0.890 48 D CB 0.872 41.701 40.800 0.049 0.000 1.201 48 D HN 0.336 nan 8.370 nan 0.000 0.432 49 G N 1.556 110.376 108.800 0.033 0.000 2.591 49 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 49 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 49 G C 0.517 175.453 174.900 0.060 0.000 1.113 49 G CA 0.327 45.449 45.100 0.037 0.000 0.740 49 G HN 0.531 nan 8.290 nan 0.000 0.569 50 S N -0.165 115.578 115.700 0.072 0.000 2.560 50 S HA 0.437 4.907 4.470 -0.000 0.000 0.284 50 S C -0.073 174.600 174.600 0.121 0.000 1.327 50 S CA -0.264 58.002 58.200 0.111 0.000 1.055 50 S CB 1.490 64.766 63.200 0.126 0.000 0.868 50 S HN 0.098 nan 8.310 nan 0.000 0.506 51 T N 2.229 116.899 114.554 0.193 0.000 2.879 51 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 51 T C -1.277 173.547 174.700 0.206 0.000 0.993 51 T CA -0.842 61.329 62.100 0.118 0.000 0.975 51 T CB 1.159 70.053 68.868 0.044 0.000 0.981 51 T HN 0.521 nan 8.240 nan 0.000 0.439 52 D N 2.377 122.815 120.400 0.063 0.000 2.277 52 D HA 0.328 4.967 4.640 -0.000 0.000 0.249 52 D C -0.639 175.681 176.300 0.033 0.000 1.134 52 D CA 0.073 54.169 54.000 0.160 0.000 0.863 52 D CB 0.775 41.647 40.800 0.120 0.000 1.143 52 D HN 0.389 nan 8.370 nan 0.000 0.458 53 Y N 0.488 120.855 120.300 0.111 0.000 2.446 53 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 53 Y C 1.321 177.279 175.900 0.098 0.000 1.055 53 Y CA -0.421 57.736 58.100 0.095 0.000 1.101 53 Y CB 1.773 40.286 38.460 0.088 0.000 1.221 53 Y HN 0.640 nan 8.280 nan 0.000 0.460 54 G N 1.719 110.649 108.800 0.216 0.000 2.697 54 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.240 54 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.240 54 G C 0.754 175.726 174.900 0.121 0.000 1.346 54 G CA 0.127 45.322 45.100 0.158 0.000 0.887 54 G HN 0.879 nan 8.290 nan 0.000 0.569 55 I N -0.470 120.161 120.570 0.103 0.000 2.399 55 I HA -0.074 4.096 4.170 -0.000 0.000 0.254 55 I C 2.037 178.182 176.117 0.046 0.000 1.146 55 I CA 2.051 63.394 61.300 0.073 0.000 1.412 55 I CB -0.098 37.927 38.000 0.041 0.000 1.076 55 I HN 0.389 nan 8.210 nan 0.000 0.432 56 L N 0.256 121.529 121.223 0.083 0.000 2.857 56 L HA 0.231 4.571 4.340 -0.000 0.000 0.249 56 L C 0.059 177.127 176.870 0.330 0.000 1.172 56 L CA -0.181 54.730 54.840 0.118 0.000 0.980 56 L CB 0.157 42.257 42.059 0.069 0.000 1.299 56 L HN 0.125 nan 8.230 nan 0.000 0.535 57 Q N 0.978 120.921 119.800 0.238 0.000 2.443 57 Q HA -0.181 4.159 4.340 -0.000 0.000 0.337 57 Q C -0.291 175.876 176.000 0.279 0.000 1.401 57 Q CA 0.938 56.886 55.803 0.242 0.000 0.943 57 Q CB -1.648 27.219 28.738 0.216 0.000 1.177 57 Q HN 0.466 nan 8.270 nan 0.000 0.394 58 I N 1.156 121.896 120.570 0.283 0.000 2.416 58 I HA 0.069 4.239 4.170 -0.000 0.000 0.288 58 I C 1.335 177.659 176.117 0.345 0.000 1.051 58 I CA -0.041 61.412 61.300 0.255 0.000 1.375 58 I CB 0.591 38.718 38.000 0.210 0.000 1.407 58 I HN 0.172 nan 8.210 nan 0.000 0.516 59 N N 3.903 122.834 118.700 0.385 0.000 2.483 59 N HA -0.049 4.691 4.740 -0.000 0.000 0.264 59 N C 1.065 176.791 175.510 0.360 0.000 1.197 59 N CA 0.129 53.420 53.050 0.402 0.000 0.927 59 N CB 1.000 39.738 38.487 0.419 0.000 1.065 59 N HN 0.747 nan 8.380 nan 0.000 0.461 60 S N 3.476 119.347 115.700 0.286 0.000 2.489 60 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 60 S C 1.700 176.332 174.600 0.052 0.000 0.995 60 S CA 0.247 58.536 58.200 0.149 0.000 0.934 60 S CB 0.126 63.436 63.200 0.183 0.000 0.771 60 S HN 0.675 nan 8.310 nan 0.000 0.522 61 R N -0.728 119.812 120.500 0.067 0.000 2.127 61 R HA 0.119 4.459 4.340 -0.000 0.000 0.217 61 R C 1.206 177.302 176.300 -0.339 0.000 1.074 61 R CA 1.160 57.199 56.100 -0.103 0.000 0.991 61 R CB -0.035 30.242 30.300 -0.039 0.000 0.895 61 R HN 0.563 nan 8.270 nan 0.000 0.450 62 W N -2.063 119.067 121.300 -0.284 0.000 2.866 62 W HA 0.200 4.859 4.660 -0.000 0.000 0.258 62 W C 1.077 177.050 176.519 -0.910 0.000 1.183 62 W CA -0.439 56.490 57.345 -0.694 0.000 1.451 62 W CB -0.018 28.836 29.460 -1.009 0.000 0.959 62 W HN 0.042 nan 8.180 nan 0.000 0.622 63 W N -0.697 120.716 121.300 0.189 0.000 2.798 63 W HA 0.213 4.873 4.660 -0.000 0.000 0.260 63 W C 0.911 177.454 176.519 0.039 0.000 1.165 63 W CA 0.286 57.695 57.345 0.106 0.000 1.501 63 W CB -0.613 28.901 29.460 0.090 0.000 1.023 63 W HN -0.346 nan 8.180 nan 0.000 0.615 64 c N -0.199 118.511 118.600 0.182 0.000 2.771 64 c HA 0.722 5.292 4.570 -0.000 0.000 0.333 64 c C -0.453 173.613 174.090 -0.040 0.000 1.267 64 c CA -1.205 55.153 56.329 0.048 0.000 1.721 64 c CB 0.979 43.487 42.510 -0.003 0.000 2.222 64 c HN 0.226 nan 8.230 nan 0.000 0.485 65 N N 0.657 119.309 118.700 -0.081 0.000 2.476 65 N HA 0.368 5.108 4.740 -0.000 0.000 0.257 65 N C 0.257 175.688 175.510 -0.131 0.000 0.970 65 N CA -0.185 52.809 53.050 -0.093 0.000 0.938 65 N CB 0.916 39.361 38.487 -0.071 0.000 1.144 65 N HN 0.806 nan 8.380 nan 0.000 0.500 66 D N 2.512 122.832 120.400 -0.133 0.000 2.350 66 D HA 0.146 4.786 4.640 -0.000 0.000 0.213 66 D C 1.159 177.436 176.300 -0.039 0.000 1.031 66 D CA 0.408 54.336 54.000 -0.121 0.000 0.861 66 D CB -0.392 40.367 40.800 -0.068 0.000 0.926 66 D HN 0.667 nan 8.370 nan 0.000 0.520 67 G N 1.667 110.444 108.800 -0.039 0.000 2.168 67 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 67 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 67 G C 0.734 175.629 174.900 -0.008 0.000 0.997 67 G CA 0.496 45.580 45.100 -0.026 0.000 0.708 67 G HN 0.630 nan 8.290 nan 0.000 0.520 68 R N -1.354 119.149 120.500 0.005 0.000 2.544 68 R HA 0.355 4.695 4.340 -0.000 0.000 0.426 68 R C -0.296 176.016 176.300 0.019 0.000 0.943 68 R CA 0.027 56.137 56.100 0.017 0.000 1.162 68 R CB 0.128 30.452 30.300 0.039 0.000 1.588 68 R HN 0.185 nan 8.270 nan 0.000 0.563 69 T N 3.711 118.266 114.554 0.003 0.000 2.786 69 T HA 0.364 4.714 4.350 -0.000 0.000 0.283 69 T C -2.599 172.077 174.700 -0.040 0.000 0.992 69 T CA -1.550 60.548 62.100 -0.003 0.000 0.954 69 T CB 2.044 70.918 68.868 0.010 0.000 0.934 69 T HN 0.038 nan 8.240 nan 0.000 0.440 70 P HA 0.249 nan 4.420 nan 0.000 0.269 70 P C 0.693 177.936 177.300 -0.096 0.000 1.252 70 P CA 0.258 63.324 63.100 -0.057 0.000 0.780 70 P CB 0.126 31.803 31.700 -0.037 0.000 0.829 71 G N 2.026 110.754 108.800 -0.120 0.000 2.248 71 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 71 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 71 G C 0.225 174.962 174.900 -0.272 0.000 1.085 71 G CA -0.001 44.991 45.100 -0.180 0.000 0.845 71 G HN 0.745 nan 8.290 nan 0.000 0.494 72 S N -0.657 114.907 115.700 -0.226 0.000 2.549 72 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 72 S C 1.839 176.248 174.600 -0.318 0.000 1.320 72 S CA -0.017 58.023 58.200 -0.267 0.000 1.058 72 S CB 0.546 63.648 63.200 -0.163 0.000 0.882 72 S HN 0.400 nan 8.310 nan 0.000 0.498 73 R N 2.887 123.125 120.500 -0.437 0.000 2.128 73 R HA 0.152 4.492 4.340 -0.000 0.000 0.211 73 R C 0.640 176.798 176.300 -0.237 0.000 1.067 73 R CA 0.406 56.264 56.100 -0.404 0.000 1.010 73 R CB -1.612 28.327 30.300 -0.602 0.000 0.922 73 R HN 0.842 nan 8.270 nan 0.000 0.457 74 N N 0.757 119.336 118.700 -0.201 0.000 2.738 74 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 74 N C 0.130 175.620 175.510 -0.035 0.000 1.047 74 N CA 0.138 53.135 53.050 -0.087 0.000 0.707 74 N CB -0.939 37.507 38.487 -0.068 0.000 0.937 74 N HN 0.029 nan 8.380 nan 0.000 0.545 75 L N -1.010 120.173 121.223 -0.066 0.000 2.447 75 L HA -0.044 4.296 4.340 -0.000 0.000 0.225 75 L C 2.018 179.016 176.870 0.214 0.000 1.148 75 L CA 1.077 55.940 54.840 0.038 0.000 0.808 75 L CB -0.744 41.258 42.059 -0.096 0.000 0.928 75 L HN 0.650 nan 8.230 nan 0.000 0.448 76 c N -1.072 117.683 118.600 0.259 0.000 2.791 76 c HA 0.219 4.788 4.570 -0.000 0.000 0.270 76 c C 1.235 175.396 174.090 0.119 0.000 1.257 76 c CA -0.795 55.670 56.329 0.227 0.000 1.699 76 c CB -1.299 41.365 42.510 0.256 0.000 1.904 76 c HN 0.628 nan 8.230 nan 0.000 0.603 77 N N 1.116 119.864 118.700 0.080 0.000 2.671 77 N HA -0.212 4.527 4.740 -0.000 0.000 0.261 77 N C -0.892 174.637 175.510 0.031 0.000 1.053 77 N CA 0.789 53.862 53.050 0.039 0.000 0.732 77 N CB -0.708 37.800 38.487 0.036 0.000 0.887 77 N HN 0.603 nan 8.380 nan 0.000 0.546 78 I N 0.584 121.170 120.570 0.026 0.000 2.841 78 I HA 0.469 4.638 4.170 -0.000 0.000 0.298 78 I C -2.498 173.608 176.117 -0.019 0.000 1.304 78 I CA -1.659 59.647 61.300 0.011 0.000 1.019 78 I CB 2.484 40.500 38.000 0.027 0.000 1.282 78 I HN -0.105 nan 8.210 nan 0.000 0.432 79 P HA 0.198 nan 4.420 nan 0.000 0.284 79 P C 0.453 177.679 177.300 -0.123 0.000 1.253 79 P CA -0.171 62.885 63.100 -0.074 0.000 0.800 79 P CB 1.241 32.909 31.700 -0.054 0.000 0.961 80 c N 1.475 119.923 118.600 -0.252 0.000 2.409 80 c HA -0.099 4.470 4.570 -0.000 0.000 0.284 80 c C 2.905 176.804 174.090 -0.318 0.000 1.354 80 c CA 1.255 57.297 56.329 -0.478 0.000 1.787 80 c CB -1.912 39.877 42.510 -1.201 0.000 1.900 80 c HN 0.612 nan 8.230 nan 0.000 0.520 81 S N 0.899 116.502 115.700 -0.163 0.000 2.382 81 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 81 S C 2.185 176.795 174.600 0.017 0.000 1.027 81 S CA 1.337 59.526 58.200 -0.018 0.000 0.991 81 S CB -0.317 62.882 63.200 -0.002 0.000 0.823 81 S HN 0.759 nan 8.310 nan 0.000 0.469 82 A N 1.253 124.070 122.820 -0.005 0.000 2.015 82 A HA 0.093 4.412 4.320 -0.000 0.000 0.219 82 A C 1.878 179.481 177.584 0.032 0.000 1.163 82 A CA 0.805 52.850 52.037 0.013 0.000 0.646 82 A CB -0.560 18.442 19.000 0.002 0.000 0.806 82 A HN 0.475 nan 8.150 nan 0.000 0.448 83 L N -0.618 120.627 121.223 0.038 0.000 2.456 83 L HA -0.007 4.332 4.340 -0.000 0.000 0.224 83 L C 0.123 177.061 176.870 0.113 0.000 1.148 83 L CA 0.432 55.317 54.840 0.075 0.000 0.825 83 L CB -0.487 41.634 42.059 0.104 0.000 0.937 83 L HN 0.320 nan 8.230 nan 0.000 0.450 84 L N -0.118 121.176 121.223 0.118 0.000 2.475 84 L HA 0.254 4.594 4.340 -0.000 0.000 0.253 84 L C 0.147 177.071 176.870 0.089 0.000 1.137 84 L CA 0.025 54.941 54.840 0.126 0.000 1.058 84 L CB 0.475 42.625 42.059 0.153 0.000 1.382 84 L HN -0.027 nan 8.230 nan 0.000 0.416 85 S N -0.690 115.061 115.700 0.084 0.000 2.588 85 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 85 S C 0.851 175.507 174.600 0.094 0.000 1.130 85 S CA -0.464 57.778 58.200 0.070 0.000 0.855 85 S CB 2.030 65.261 63.200 0.052 0.000 1.116 85 S HN 0.349 nan 8.310 nan 0.000 0.472 86 S N 1.417 117.162 115.700 0.074 0.000 2.383 86 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 86 S C 0.428 175.126 174.600 0.165 0.000 1.026 86 S CA 0.836 59.084 58.200 0.080 0.000 0.981 86 S CB -0.330 62.865 63.200 -0.009 0.000 0.818 86 S HN 0.790 nan 8.310 nan 0.000 0.472 87 D N 1.692 122.156 120.400 0.108 0.000 2.317 87 D HA 0.105 4.744 4.640 -0.000 0.000 0.252 87 D C 0.983 177.311 176.300 0.046 0.000 1.174 87 D CA -0.397 53.663 54.000 0.100 0.000 0.866 87 D CB 0.439 41.276 40.800 0.062 0.000 1.127 87 D HN 0.345 nan 8.370 nan 0.000 0.467 88 I N 0.850 121.413 120.570 -0.012 0.000 3.564 88 I HA -0.017 4.153 4.170 -0.000 0.000 0.294 88 I C 1.089 177.021 176.117 -0.309 0.000 1.289 88 I CA -0.179 61.030 61.300 -0.151 0.000 1.325 88 I CB -0.295 37.564 38.000 -0.235 0.000 1.039 88 I HN 0.114 nan 8.210 nan 0.000 0.474 89 T N 2.181 116.536 114.554 -0.331 0.000 2.597 89 T HA -0.256 4.093 4.350 -0.000 0.000 0.267 89 T C 2.180 176.769 174.700 -0.186 0.000 1.053 89 T CA 2.317 64.214 62.100 -0.338 0.000 1.165 89 T CB -0.370 68.439 68.868 -0.098 0.000 0.863 89 T HN 0.643 nan 8.240 nan 0.000 0.427 90 A N 1.004 123.767 122.820 -0.096 0.000 1.908 90 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 90 A C 2.647 180.201 177.584 -0.051 0.000 1.181 90 A CA 2.077 54.084 52.037 -0.051 0.000 0.627 90 A CB -0.938 18.053 19.000 -0.016 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.445 91 S N -0.754 114.908 115.700 -0.063 0.000 2.383 91 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 91 S C 1.902 176.449 174.600 -0.089 0.000 1.026 91 S CA 1.379 59.554 58.200 -0.041 0.000 0.981 91 S CB -0.321 62.859 63.200 -0.032 0.000 0.818 91 S HN 0.358 nan 8.310 nan 0.000 0.472 92 V N 2.340 122.142 119.914 -0.187 0.000 2.323 92 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 92 V C 1.816 177.781 176.094 -0.216 0.000 1.041 92 V CA 1.682 63.830 62.300 -0.253 0.000 1.025 92 V CB -0.962 30.641 31.823 -0.366 0.000 0.656 92 V HN 0.490 nan 8.190 nan 0.000 0.451 93 N N -0.632 117.971 118.700 -0.162 0.000 2.104 93 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 93 N C 1.928 177.394 175.510 -0.073 0.000 1.024 93 N CA 1.666 54.647 53.050 -0.114 0.000 0.853 93 N CB -0.333 38.115 38.487 -0.065 0.000 1.008 93 N HN 0.543 nan 8.380 nan 0.000 0.424 94 c N 0.795 119.372 118.600 -0.039 0.000 2.466 94 c HA 0.146 4.715 4.570 -0.000 0.000 0.278 94 c C 2.838 176.900 174.090 -0.048 0.000 1.288 94 c CA 0.793 57.121 56.329 -0.002 0.000 1.722 94 c CB -1.199 41.339 42.510 0.047 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.235 123.044 122.820 -0.018 0.000 1.978 95 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 95 A C 2.203 179.808 177.584 0.035 0.000 1.170 95 A CA 1.818 53.918 52.037 0.105 0.000 0.636 95 A CB -0.574 18.539 19.000 0.188 0.000 0.810 95 A HN 0.774 nan 8.150 nan 0.000 0.448 96 K N -0.386 119.930 120.400 -0.140 0.000 2.097 96 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 96 K C 2.073 178.701 176.600 0.047 0.000 1.050 96 K CA 1.275 57.436 56.287 -0.211 0.000 0.938 96 K CB -0.094 32.150 32.500 -0.426 0.000 0.718 96 K HN 0.344 nan 8.250 nan 0.000 0.442 97 K N 0.776 121.186 120.400 0.016 0.000 2.057 97 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 97 K C 2.098 178.713 176.600 0.025 0.000 1.050 97 K CA 1.113 57.442 56.287 0.070 0.000 0.935 97 K CB -0.112 32.454 32.500 0.109 0.000 0.715 97 K HN 0.130 nan 8.250 nan 0.000 0.439 98 I N 1.126 121.585 120.570 -0.184 0.000 2.179 98 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 98 I C 0.859 176.896 176.117 -0.133 0.000 1.088 98 I CA 0.789 61.814 61.300 -0.458 0.000 1.357 98 I CB -0.066 37.387 38.000 -0.911 0.000 1.051 98 I HN -0.185 nan 8.210 nan 0.000 0.409 99 V N 2.357 122.323 119.914 0.087 0.000 2.313 99 V HA 0.017 4.137 4.120 -0.000 0.000 0.252 99 V C 1.338 177.574 176.094 0.237 0.000 1.112 99 V CA 0.469 62.904 62.300 0.224 0.000 0.984 99 V CB 0.379 32.486 31.823 0.473 0.000 1.157 99 V HN 0.410 nan 8.190 nan 0.000 0.493 100 S N 1.968 117.745 115.700 0.128 0.000 2.501 100 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 100 S C 0.458 175.091 174.600 0.054 0.000 0.997 100 S CA 0.426 58.687 58.200 0.101 0.000 0.919 100 S CB 0.039 63.291 63.200 0.087 0.000 0.778 100 S HN 0.830 nan 8.310 nan 0.000 0.523 101 D N -1.321 119.114 120.400 0.060 0.000 2.759 101 D HA 0.424 5.064 4.640 -0.000 0.000 0.321 101 D C 0.696 177.031 176.300 0.058 0.000 1.267 101 D CA -0.275 53.738 54.000 0.023 0.000 0.933 101 D CB 0.310 41.119 40.800 0.016 0.000 1.431 101 D HN -0.034 nan 8.370 nan 0.000 0.504 102 G N -1.192 107.595 108.800 -0.021 0.000 3.094 102 G HA2 0.001 3.961 3.960 -0.000 0.000 0.208 102 G HA3 0.001 3.961 3.960 -0.000 0.000 0.208 102 G C 0.095 174.976 174.900 -0.031 0.000 1.189 102 G CA 0.046 45.073 45.100 -0.122 0.000 0.856 102 G HN 0.511 nan 8.290 nan 0.000 0.510 103 N N -1.443 117.332 118.700 0.126 0.000 2.118 103 N HA 0.104 4.843 4.740 -0.000 0.000 0.226 103 N C 1.980 177.570 175.510 0.134 0.000 1.305 103 N CA 0.259 53.406 53.050 0.160 0.000 0.890 103 N CB 0.660 39.200 38.487 0.088 0.000 1.118 103 N HN 0.115 nan 8.380 nan 0.000 0.511 104 G N 0.467 109.347 108.800 0.133 0.000 2.586 104 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 104 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 104 G C 1.216 176.047 174.900 -0.115 0.000 1.128 104 G CA 0.363 45.476 45.100 0.021 0.000 0.774 104 G HN 0.224 nan 8.290 nan 0.000 0.543 105 M N 0.492 119.880 119.600 -0.354 0.000 2.619 105 M HA 0.044 4.524 4.480 -0.000 0.000 0.251 105 M C 1.573 177.730 176.300 -0.238 0.000 1.106 105 M CA 0.233 55.116 55.300 -0.694 0.000 1.086 105 M CB -0.073 31.226 32.600 -2.169 0.000 1.465 105 M HN 0.081 nan 8.290 nan 0.000 0.506 106 N N 0.920 119.595 118.700 -0.041 0.000 2.573 106 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 106 N C 1.421 176.938 175.510 0.012 0.000 1.107 106 N CA 0.745 53.886 53.050 0.152 0.000 0.918 106 N CB -0.071 38.487 38.487 0.119 0.000 0.966 106 N HN 0.311 nan 8.380 nan 0.000 0.448 107 A N -0.602 122.108 122.820 -0.183 0.000 2.172 107 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 107 A C 0.306 177.526 177.584 -0.607 0.000 1.154 107 A CA 0.378 52.118 52.037 -0.495 0.000 0.701 107 A CB -0.104 18.339 19.000 -0.928 0.000 0.789 107 A HN 0.245 nan 8.150 nan 0.000 0.465 108 W N -0.198 121.079 121.300 -0.038 0.000 2.393 108 W HA 0.388 5.048 4.660 -0.000 0.000 0.315 108 W C 0.402 176.968 176.519 0.077 0.000 1.009 108 W CA -0.906 56.446 57.345 0.011 0.000 1.313 108 W CB 1.271 30.727 29.460 -0.006 0.000 1.269 108 W HN -0.064 nan 8.180 nan 0.000 0.420 109 V N 3.189 123.211 119.914 0.180 0.000 2.392 109 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 109 V C 2.284 178.430 176.094 0.086 0.000 1.059 109 V CA 2.651 65.017 62.300 0.111 0.000 1.051 109 V CB -1.033 30.822 31.823 0.053 0.000 0.658 109 V HN 0.662 nan 8.190 nan 0.000 0.455 110 A N -0.627 122.266 122.820 0.122 0.000 1.902 110 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 110 A C 1.962 179.491 177.584 -0.092 0.000 1.181 110 A CA 1.996 54.043 52.037 0.017 0.000 0.623 110 A CB -0.900 18.166 19.000 0.111 0.000 0.818 110 A HN 0.757 nan 8.150 nan 0.000 0.443 111 W N 0.530 121.792 121.300 -0.064 0.000 2.358 111 W HA -0.159 4.501 4.660 -0.001 0.000 0.303 111 W C 2.393 178.844 176.519 -0.113 0.000 1.208 111 W CA 1.957 59.225 57.345 -0.128 0.000 1.274 111 W CB -0.177 29.190 29.460 -0.155 0.000 1.138 111 W HN 0.281 nan 8.180 nan 0.000 0.515 112 R N 0.207 120.639 120.500 -0.113 0.000 2.096 112 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 112 R C 1.701 177.776 176.300 -0.376 0.000 1.127 112 R CA 1.872 57.789 56.100 -0.306 0.000 0.968 112 R CB -0.507 29.824 30.300 0.052 0.000 0.861 112 R HN 0.202 nan 8.270 nan 0.000 0.440 113 N N 0.006 118.541 118.700 -0.276 0.000 2.368 113 N HA -0.024 4.715 4.740 -0.000 0.000 0.176 113 N C 1.307 176.596 175.510 -0.369 0.000 1.021 113 N CA 0.879 53.769 53.050 -0.268 0.000 0.888 113 N CB 0.122 38.503 38.487 -0.176 0.000 0.995 113 N HN 0.269 nan 8.380 nan 0.000 0.437 114 R N -0.921 119.265 120.500 -0.524 0.000 2.307 114 R HA 0.309 4.649 4.340 -0.000 0.000 0.200 114 R C 1.145 177.067 176.300 -0.631 0.000 0.893 114 R CA 0.166 55.825 56.100 -0.735 0.000 1.042 114 R CB 0.342 29.753 30.300 -1.483 0.000 1.059 114 R HN 0.179 nan 8.270 nan 0.000 0.530 115 c N 0.623 118.850 118.600 -0.622 0.000 2.378 115 c HA 0.154 4.723 4.570 -0.000 0.000 0.389 115 c C 1.133 174.897 174.090 -0.543 0.000 1.394 115 c CA -0.464 55.576 56.329 -0.482 0.000 2.275 115 c CB 0.051 42.242 42.510 -0.533 0.000 2.567 115 c HN 0.282 nan 8.230 nan 0.000 0.556 116 K N 1.183 120.980 120.400 -1.006 0.000 2.453 116 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 116 K C 1.005 177.396 176.600 -0.349 0.000 1.045 116 K CA 1.281 57.107 56.287 -0.769 0.000 1.059 116 K CB -0.259 31.563 32.500 -1.131 0.000 0.901 116 K HN 0.684 nan 8.250 nan 0.000 0.475 117 G N 2.405 111.108 108.800 -0.163 0.000 2.194 117 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 117 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 117 G C 0.124 174.990 174.900 -0.057 0.000 0.987 117 G CA 0.332 45.377 45.100 -0.090 0.000 0.635 117 G HN 0.876 nan 8.290 nan 0.000 0.520 118 T N -2.241 112.283 114.554 -0.051 0.000 2.919 118 T HA 0.584 4.933 4.350 -0.000 0.000 0.282 118 T C -0.421 174.305 174.700 0.044 0.000 1.020 118 T CA 0.213 62.309 62.100 -0.006 0.000 0.994 118 T CB 2.185 71.055 68.868 0.004 0.000 1.180 118 T HN 0.016 nan 8.240 nan 0.000 0.566 119 D N 1.405 121.835 120.400 0.049 0.000 2.498 119 D HA 0.115 4.755 4.640 -0.000 0.000 0.229 119 D C 1.633 178.006 176.300 0.122 0.000 1.188 119 D CA -0.431 53.606 54.000 0.061 0.000 1.028 119 D CB -0.193 40.617 40.800 0.016 0.000 1.087 119 D HN 0.524 nan 8.370 nan 0.000 0.510 120 V N 1.411 121.444 119.914 0.199 0.000 2.913 120 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 120 V C 1.998 178.302 176.094 0.350 0.000 1.098 120 V CA 1.225 63.746 62.300 0.369 0.000 1.121 120 V CB -0.676 31.347 31.823 0.333 0.000 0.714 120 V HN 0.451 nan 8.190 nan 0.000 0.487 121 Q N 0.827 120.745 119.800 0.198 0.000 2.226 121 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 121 Q C 2.250 178.312 176.000 0.103 0.000 0.975 121 Q CA 1.676 57.571 55.803 0.153 0.000 0.866 121 Q CB -0.345 28.453 28.738 0.100 0.000 0.915 121 Q HN 0.753 nan 8.270 nan 0.000 0.440 122 A N 0.051 122.881 122.820 0.017 0.000 1.986 122 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 122 A C 1.377 178.858 177.584 -0.171 0.000 1.171 122 A CA 1.339 53.301 52.037 -0.124 0.000 0.640 122 A CB -1.128 17.726 19.000 -0.244 0.000 0.811 122 A HN 0.665 nan 8.150 nan 0.000 0.451 123 W N -0.056 121.292 121.300 0.079 0.000 2.525 123 W HA 0.050 4.711 4.660 0.001 0.000 0.259 123 W C 1.801 178.356 176.519 0.060 0.000 1.253 123 W CA 1.004 58.401 57.345 0.087 0.000 1.262 123 W CB -0.149 29.385 29.460 0.123 0.000 1.122 123 W HN 0.549 nan 8.180 nan 0.000 0.607 124 I N -3.123 117.578 120.570 0.220 0.000 4.288 124 I HA 0.305 4.475 4.170 -0.000 0.000 0.331 124 I C 0.839 177.005 176.117 0.081 0.000 1.322 124 I CA -0.452 60.936 61.300 0.147 0.000 1.149 124 I CB -0.305 37.783 38.000 0.146 0.000 1.112 124 I HN -0.376 nan 8.210 nan 0.000 0.403 125 R N 2.611 123.144 120.500 0.056 0.000 2.570 125 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 125 R C 1.149 177.462 176.300 0.021 0.000 1.039 125 R CA 1.060 57.178 56.100 0.030 0.000 1.065 125 R CB 0.280 30.586 30.300 0.011 0.000 0.964 125 R HN 0.579 nan 8.270 nan 0.000 0.428 126 G N 1.500 110.312 108.800 0.020 0.000 2.199 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 126 G C 0.176 175.089 174.900 0.021 0.000 0.982 126 G CA -0.087 45.022 45.100 0.015 0.000 0.632 126 G HN 0.630 nan 8.290 nan 0.000 0.529 127 c N 1.042 119.660 118.600 0.029 0.000 2.463 127 c HA 0.653 5.223 4.570 -0.000 0.000 0.380 127 c C 1.161 175.265 174.090 0.023 0.000 1.264 127 c CA -0.713 55.633 56.329 0.029 0.000 2.161 127 c CB 1.010 43.543 42.510 0.038 0.000 2.515 127 c HN 0.541 nan 8.230 nan 0.000 0.565 128 R N 4.102 124.613 120.500 0.018 0.000 2.220 128 R HA 0.552 4.892 4.340 -0.000 0.000 0.340 128 R C -0.570 175.738 176.300 0.012 0.000 1.076 128 R CA 0.130 56.239 56.100 0.014 0.000 0.920 128 R CB -0.134 30.173 30.300 0.011 0.000 1.062 128 R HN 0.794 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.065 42.059 0.009 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502