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 1jiy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.036 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.413 32.500 -0.146 0.000 1.064 2 V N 5.114 125.030 119.914 0.002 0.000 2.333 2 V HA 0.410 4.523 4.120 -0.013 0.000 0.274 2 V C -0.259 175.866 176.094 0.053 0.000 1.028 2 V CA -0.525 61.836 62.300 0.103 0.000 0.851 2 V CB 0.278 32.156 31.823 0.092 0.000 1.000 2 V HN 0.554 nan 8.190 nan 0.000 0.456 3 F N 2.607 122.577 119.950 0.033 0.000 2.406 3 F HA 0.572 5.100 4.527 0.002 0.000 0.327 3 F C 1.275 176.987 175.800 -0.147 0.000 1.153 3 F CA 0.520 58.470 58.000 -0.083 0.000 1.218 3 F CB 0.822 39.714 39.000 -0.181 0.000 1.215 3 F HN 0.534 nan 8.300 nan 0.000 0.570 4 G N 1.372 110.180 108.800 0.013 0.000 2.451 4 G HA2 0.270 4.223 3.960 -0.013 0.000 0.303 4 G HA3 0.270 4.223 3.960 -0.013 0.000 0.303 4 G C 0.669 175.411 174.900 -0.264 0.000 1.166 4 G CA -0.617 44.448 45.100 -0.059 0.000 0.884 4 G HN 0.755 nan 8.290 nan 0.000 0.514 5 R N -0.012 120.339 120.500 -0.249 0.000 2.097 5 R HA -0.148 4.185 4.340 -0.013 0.000 0.236 5 R C 2.341 178.537 176.300 -0.175 0.000 1.135 5 R CA 2.347 58.262 56.100 -0.308 0.000 0.934 5 R CB -0.711 29.632 30.300 0.073 0.000 0.846 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 c N 0.581 119.147 118.600 -0.057 0.000 2.435 6 c HA -0.026 4.536 4.570 -0.013 0.000 0.279 6 c C 2.549 176.627 174.090 -0.019 0.000 1.321 6 c CA 0.792 57.109 56.329 -0.020 0.000 1.752 6 c CB -0.810 41.702 42.510 0.003 0.000 1.959 6 c HN 0.672 nan 8.230 nan 0.000 0.500 7 E N 0.677 120.873 120.200 -0.007 0.000 2.077 7 E HA -0.241 4.101 4.350 -0.013 0.000 0.193 7 E C 2.036 178.702 176.600 0.109 0.000 0.989 7 E CA 1.124 57.566 56.400 0.069 0.000 0.800 7 E CB -0.174 29.583 29.700 0.095 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.452 8 L N 0.733 121.951 121.223 -0.008 0.000 2.109 8 L HA 0.006 4.339 4.340 -0.013 0.000 0.207 8 L C 2.271 179.016 176.870 -0.209 0.000 1.086 8 L CA 1.980 56.653 54.840 -0.278 0.000 0.760 8 L CB -0.638 41.083 42.059 -0.563 0.000 0.910 8 L HN 0.183 nan 8.230 nan 0.000 0.437 9 A N -0.389 122.355 122.820 -0.127 0.000 1.908 9 A HA -0.140 4.172 4.320 -0.013 0.000 0.218 9 A C 2.439 180.003 177.584 -0.033 0.000 1.181 9 A CA 1.859 53.863 52.037 -0.054 0.000 0.627 9 A CB -1.117 17.884 19.000 0.002 0.000 0.818 9 A HN 0.562 nan 8.150 nan 0.000 0.445 10 A N -0.325 122.486 122.820 -0.015 0.000 1.898 10 A HA 0.232 4.544 4.320 -0.013 0.000 0.216 10 A C 2.491 180.084 177.584 0.015 0.000 1.181 10 A CA 1.885 53.927 52.037 0.007 0.000 0.620 10 A CB -0.935 18.078 19.000 0.022 0.000 0.819 10 A HN 1.015 nan 8.150 nan 0.000 0.442 11 A N -0.442 122.384 122.820 0.011 0.000 1.898 11 A HA -0.098 4.214 4.320 -0.013 0.000 0.216 11 A C 2.259 179.857 177.584 0.024 0.000 1.181 11 A CA 1.772 53.836 52.037 0.045 0.000 0.620 11 A CB -0.528 18.466 19.000 -0.009 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.892 118.635 119.600 -0.121 0.000 2.132 12 M HA -0.127 4.346 4.480 -0.013 0.000 0.263 12 M C 2.288 178.526 176.300 -0.103 0.000 1.065 12 M CA 1.868 57.060 55.300 -0.179 0.000 1.122 12 M CB -0.304 32.157 32.600 -0.232 0.000 1.365 12 M HN 0.454 nan 8.290 nan 0.000 0.411 13 K N 0.419 120.788 120.400 -0.052 0.000 2.063 13 K HA -0.185 4.128 4.320 -0.013 0.000 0.208 13 K C 2.249 178.833 176.600 -0.026 0.000 1.048 13 K CA 1.266 57.536 56.287 -0.029 0.000 0.928 13 K CB -0.115 32.383 32.500 -0.003 0.000 0.713 13 K HN 0.138 nan 8.250 nan 0.000 0.442 14 R N 0.079 120.576 120.500 -0.005 0.000 2.120 14 R HA -0.117 4.215 4.340 -0.013 0.000 0.234 14 R C 1.024 177.239 176.300 -0.141 0.000 1.123 14 R CA 1.493 57.561 56.100 -0.053 0.000 0.975 14 R CB -0.181 30.095 30.300 -0.041 0.000 0.866 14 R HN 0.384 nan 8.270 nan 0.000 0.446 15 H N -1.488 117.502 119.070 -0.133 0.000 2.533 15 H HA 0.189 4.736 4.556 -0.014 0.000 0.271 15 H C 0.870 176.074 175.328 -0.206 0.000 1.000 15 H CA 0.740 56.687 56.048 -0.167 0.000 1.149 15 H CB 0.494 30.133 29.762 -0.206 0.000 1.375 15 H HN 0.499 nan 8.280 nan 0.000 0.582 16 G N 0.415 109.159 108.800 -0.093 0.000 2.149 16 G HA2 -0.271 3.682 3.960 -0.013 0.000 0.235 16 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.235 16 G C 0.896 175.699 174.900 -0.162 0.000 1.018 16 G CA 0.405 45.446 45.100 -0.098 0.000 0.728 16 G HN 0.454 nan 8.290 nan 0.000 0.508 17 L N -0.242 120.819 121.223 -0.271 0.000 2.375 17 L HA 0.160 4.492 4.340 -0.013 0.000 0.215 17 L C 1.332 178.107 176.870 -0.159 0.000 1.108 17 L CA 0.346 54.894 54.840 -0.488 0.000 0.830 17 L CB 0.006 41.497 42.059 -0.946 0.000 0.959 17 L HN 0.287 nan 8.230 nan 0.000 0.457 18 D N 1.136 121.528 120.400 -0.013 0.000 2.412 18 D HA -0.066 4.566 4.640 -0.013 0.000 0.257 18 D C 0.580 176.987 176.300 0.178 0.000 1.217 18 D CA 0.496 54.570 54.000 0.123 0.000 0.897 18 D CB 0.190 41.038 40.800 0.080 0.000 1.132 18 D HN 0.051 nan 8.370 nan 0.000 0.493 19 N N 2.251 121.110 118.700 0.265 0.000 2.828 19 N HA -0.303 4.429 4.740 -0.013 0.000 0.248 19 N C -0.707 174.945 175.510 0.237 0.000 1.044 19 N CA 0.373 53.552 53.050 0.215 0.000 0.851 19 N CB -1.863 36.693 38.487 0.116 0.000 1.136 19 N HN 0.551 nan 8.380 nan 0.000 0.572 20 Y N 1.949 122.379 120.300 0.218 0.000 2.650 20 Y HA 0.154 4.698 4.550 -0.011 0.000 0.331 20 Y C 1.416 177.498 175.900 0.303 0.000 1.165 20 Y CA 0.644 58.852 58.100 0.181 0.000 1.473 20 Y CB 0.309 38.807 38.460 0.063 0.000 1.224 20 Y HN 0.150 nan 8.280 nan 0.000 0.533 21 R N 4.029 124.330 120.500 -0.332 0.000 3.770 21 R HA -0.204 4.128 4.340 -0.013 0.000 0.305 21 R C 0.837 177.110 176.300 -0.046 0.000 1.184 21 R CA 1.141 57.137 56.100 -0.172 0.000 0.823 21 R CB -1.694 28.581 30.300 -0.042 0.000 1.285 21 R HN 1.513 nan 8.270 nan 0.000 0.499 22 G N -2.868 105.897 108.800 -0.059 0.000 2.176 22 G HA2 -0.367 3.586 3.960 -0.013 0.000 0.253 22 G HA3 -0.367 3.586 3.960 -0.013 0.000 0.253 22 G C -0.236 174.510 174.900 -0.256 0.000 0.979 22 G CA 0.293 45.288 45.100 -0.175 0.000 0.641 22 G HN 0.360 nan 8.290 nan 0.000 0.530 23 Y N 2.431 122.795 120.300 0.107 0.000 2.404 23 Y HA 0.534 5.076 4.550 -0.012 0.000 0.344 23 Y C 1.218 177.237 175.900 0.199 0.000 0.970 23 Y CA -0.304 57.833 58.100 0.062 0.000 1.180 23 Y CB 1.195 39.541 38.460 -0.189 0.000 1.138 23 Y HN 0.372 nan 8.280 nan 0.000 0.510 24 S N 2.499 118.341 115.700 0.237 0.000 2.573 24 S HA -0.035 4.427 4.470 -0.013 0.000 0.277 24 S C 1.203 175.996 174.600 0.322 0.000 1.346 24 S CA -0.738 57.605 58.200 0.237 0.000 1.034 24 S CB 0.743 64.042 63.200 0.166 0.000 0.879 24 S HN 0.770 nan 8.310 nan 0.000 0.528 25 L N 3.150 124.553 121.223 0.298 0.000 2.051 25 L HA 0.003 4.335 4.340 -0.013 0.000 0.214 25 L C 2.467 179.505 176.870 0.280 0.000 1.076 25 L CA 2.516 57.544 54.840 0.313 0.000 0.758 25 L CB -1.554 40.613 42.059 0.179 0.000 0.890 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.984 107.958 108.800 0.236 0.000 2.475 26 G HA2 -0.327 3.626 3.960 -0.013 0.000 0.220 26 G HA3 -0.327 3.626 3.960 -0.013 0.000 0.220 26 G C 1.500 176.520 174.900 0.199 0.000 1.125 26 G CA 0.904 46.158 45.100 0.257 0.000 0.755 26 G HN 0.502 nan 8.290 nan 0.000 0.565 27 N N 0.161 118.952 118.700 0.150 0.000 2.120 27 N HA -0.109 4.623 4.740 -0.013 0.000 0.188 27 N C 2.003 177.397 175.510 -0.194 0.000 1.024 27 N CA 1.248 54.331 53.050 0.054 0.000 0.852 27 N CB -0.289 38.179 38.487 -0.032 0.000 1.003 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 W N 1.203 122.439 121.300 -0.107 0.000 2.388 28 W HA -0.033 4.620 4.660 -0.013 0.000 0.294 28 W C 2.342 178.718 176.519 -0.238 0.000 1.212 28 W CA 0.090 57.280 57.345 -0.259 0.000 1.271 28 W CB -0.731 28.585 29.460 -0.239 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.486 119.463 119.914 0.058 0.000 2.427 29 V HA -0.313 3.800 4.120 -0.013 0.000 0.248 29 V C 2.157 178.078 176.094 -0.288 0.000 1.051 29 V CA 1.686 63.982 62.300 -0.007 0.000 1.048 29 V CB -1.112 30.771 31.823 0.099 0.000 0.666 29 V HN 0.429 nan 8.190 nan 0.000 0.456 30 c N 0.426 118.708 118.600 -0.531 0.000 2.429 30 c HA -0.067 4.496 4.570 -0.013 0.000 0.277 30 c C 3.073 176.842 174.090 -0.535 0.000 1.262 30 c CA 0.852 56.557 56.329 -1.041 0.000 1.733 30 c CB -1.149 40.956 42.510 -0.676 0.000 2.010 30 c HN 0.574 nan 8.230 nan 0.000 0.483 31 A N 0.386 123.058 122.820 -0.246 0.000 1.902 31 A HA 0.116 4.429 4.320 -0.013 0.000 0.217 31 A C 2.484 179.924 177.584 -0.240 0.000 1.181 31 A CA 2.178 54.108 52.037 -0.178 0.000 0.623 31 A CB -1.186 17.588 19.000 -0.377 0.000 0.818 31 A HN 0.827 nan 8.150 nan 0.000 0.443 32 A N -0.002 122.672 122.820 -0.244 0.000 1.902 32 A HA -0.164 4.149 4.320 -0.013 0.000 0.217 32 A C 2.061 179.448 177.584 -0.328 0.000 1.181 32 A CA 2.418 54.360 52.037 -0.159 0.000 0.623 32 A CB -0.432 18.574 19.000 0.010 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.443 33 K N -0.559 119.438 120.400 -0.672 0.000 2.009 33 K HA -0.125 4.187 4.320 -0.013 0.000 0.210 33 K C 1.240 177.309 176.600 -0.885 0.000 1.049 33 K CA 1.974 57.460 56.287 -1.335 0.000 0.929 33 K CB -0.623 30.848 32.500 -1.715 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 F N 0.960 120.681 119.950 -0.383 0.000 2.664 34 F HA 0.164 4.684 4.527 -0.011 0.000 0.296 34 F C 2.009 177.731 175.800 -0.130 0.000 1.125 34 F CA 0.433 58.303 58.000 -0.215 0.000 1.444 34 F CB 0.026 38.928 39.000 -0.163 0.000 1.114 34 F HN 0.083 nan 8.300 nan 0.000 0.576 35 E N -0.318 119.889 120.200 0.011 0.000 2.086 35 E HA -0.030 4.313 4.350 -0.013 0.000 0.190 35 E C 1.844 178.454 176.600 0.016 0.000 0.975 35 E CA 1.497 57.926 56.400 0.048 0.000 0.813 35 E CB -0.136 29.599 29.700 0.058 0.000 0.768 35 E HN 0.390 nan 8.360 nan 0.000 0.457 36 S N -0.816 114.856 115.700 -0.048 0.000 2.817 36 S HA 0.096 4.558 4.470 -0.013 0.000 0.262 36 S C 0.406 174.963 174.600 -0.071 0.000 1.051 36 S CA 0.174 58.359 58.200 -0.026 0.000 1.185 36 S CB 0.177 63.388 63.200 0.019 0.000 1.152 36 S HN 0.089 nan 8.310 nan 0.000 0.653 37 N N 1.223 119.787 118.700 -0.226 0.000 2.735 37 N HA -0.224 4.509 4.740 -0.013 0.000 0.248 37 N C -0.425 174.974 175.510 -0.184 0.000 1.083 37 N CA 0.871 53.715 53.050 -0.343 0.000 0.703 37 N CB -2.397 36.005 38.487 -0.141 0.000 1.005 37 N HN 0.554 nan 8.380 nan 0.000 0.550 38 F N -3.896 116.035 119.950 -0.032 0.000 3.006 38 F HA -0.272 4.247 4.527 -0.013 0.000 0.289 38 F C 0.772 176.635 175.800 0.105 0.000 0.772 38 F CA 0.780 58.794 58.000 0.024 0.000 1.162 38 F CB -2.112 36.928 39.000 0.066 0.000 1.382 38 F HN 0.454 nan 8.300 nan 0.000 0.406 39 N N 0.822 119.650 118.700 0.212 0.000 2.437 39 N HA 0.294 5.027 4.740 -0.013 0.000 0.259 39 N C 1.170 176.771 175.510 0.152 0.000 0.983 39 N CA 0.574 53.726 53.050 0.170 0.000 0.937 39 N CB 1.224 39.772 38.487 0.102 0.000 1.122 39 N HN 0.202 nan 8.380 nan 0.000 0.499 40 T N 0.651 115.314 114.554 0.183 0.000 3.007 40 T HA -0.098 4.244 4.350 -0.013 0.000 0.270 40 T C 0.897 175.668 174.700 0.118 0.000 1.107 40 T CA 1.151 63.343 62.100 0.153 0.000 1.118 40 T CB -0.065 68.913 68.868 0.183 0.000 0.889 40 T HN 0.576 nan 8.240 nan 0.000 0.506 41 Q N 0.775 120.636 119.800 0.101 0.000 2.246 41 Q HA 0.488 4.820 4.340 -0.013 0.000 0.202 41 Q C 0.595 176.635 176.000 0.068 0.000 0.883 41 Q CA -0.348 55.507 55.803 0.086 0.000 0.952 41 Q CB 0.322 29.101 28.738 0.069 0.000 1.078 41 Q HN 0.673 nan 8.270 nan 0.000 0.493 42 A N 1.717 124.574 122.820 0.063 0.000 2.440 42 A HA 0.343 4.656 4.320 -0.013 0.000 0.251 42 A C 0.374 177.955 177.584 -0.005 0.000 1.089 42 A CA 0.161 52.217 52.037 0.031 0.000 0.779 42 A CB 0.198 19.218 19.000 0.034 0.000 1.022 42 A HN 0.219 nan 8.150 nan 0.000 0.492 43 T N 0.334 114.853 114.554 -0.059 0.000 2.909 43 T HA 0.701 5.044 4.350 -0.013 0.000 0.299 43 T C -1.003 173.611 174.700 -0.142 0.000 1.073 43 T CA -1.053 60.936 62.100 -0.185 0.000 0.999 43 T CB 1.586 70.310 68.868 -0.240 0.000 1.098 43 T HN 0.555 nan 8.240 nan 0.000 0.477 44 N N 0.958 119.549 118.700 -0.181 0.000 2.425 44 N HA 0.372 5.104 4.740 -0.013 0.000 0.289 44 N C -1.337 174.112 175.510 -0.103 0.000 1.074 44 N CA -0.702 52.289 53.050 -0.098 0.000 0.905 44 N CB 2.911 41.372 38.487 -0.043 0.000 1.586 44 N HN 0.567 nan 8.380 nan 0.000 0.490 45 R N 1.219 121.678 120.500 -0.069 0.000 2.410 45 R HA 0.362 4.694 4.340 -0.013 0.000 0.288 45 R C -0.552 175.739 176.300 -0.015 0.000 1.051 45 R CA -0.082 55.991 56.100 -0.044 0.000 1.021 45 R CB 0.336 30.617 30.300 -0.031 0.000 1.032 45 R HN 0.558 nan 8.270 nan 0.000 0.481 46 N N -0.467 118.233 118.700 0.000 0.000 2.459 46 N HA 0.172 4.905 4.740 -0.013 0.000 0.288 46 N C 0.506 176.022 175.510 0.011 0.000 1.186 46 N CA -0.268 52.790 53.050 0.014 0.000 0.917 46 N CB 1.577 40.083 38.487 0.031 0.000 1.219 46 N HN 0.727 nan 8.380 nan 0.000 0.525 47 T N -2.465 112.097 114.554 0.013 0.000 2.803 47 T HA -0.234 4.109 4.350 -0.013 0.000 0.269 47 T C 1.102 175.806 174.700 0.007 0.000 1.052 47 T CA 1.548 63.654 62.100 0.010 0.000 1.136 47 T CB -0.414 68.461 68.868 0.012 0.000 0.864 47 T HN 0.705 nan 8.240 nan 0.000 0.467 48 D N 1.169 121.575 120.400 0.010 0.000 2.363 48 D HA 0.202 4.834 4.640 -0.013 0.000 0.226 48 D C 1.666 177.960 176.300 -0.010 0.000 1.020 48 D CA 0.699 54.700 54.000 0.001 0.000 0.892 48 D CB -0.811 39.992 40.800 0.005 0.000 0.900 48 D HN 0.694 nan 8.370 nan 0.000 0.531 49 G N -0.051 108.748 108.800 -0.002 0.000 2.217 49 G HA2 -0.285 3.668 3.960 -0.013 0.000 0.246 49 G HA3 -0.285 3.668 3.960 -0.013 0.000 0.246 49 G C 0.451 175.354 174.900 0.005 0.000 0.990 49 G CA 0.416 45.514 45.100 -0.004 0.000 0.627 49 G HN 0.825 nan 8.290 nan 0.000 0.522 50 S N -0.374 115.332 115.700 0.010 0.000 2.645 50 S HA 0.780 5.242 4.470 -0.013 0.000 0.266 50 S C -0.044 174.588 174.600 0.054 0.000 1.258 50 S CA 0.620 58.842 58.200 0.037 0.000 0.990 50 S CB 2.132 65.352 63.200 0.034 0.000 0.967 50 S HN 0.705 nan 8.310 nan 0.000 0.556 51 T N 1.250 115.868 114.554 0.107 0.000 2.900 51 T HA 0.473 4.815 4.350 -0.013 0.000 0.295 51 T C -1.619 173.095 174.700 0.025 0.000 1.044 51 T CA -0.739 61.355 62.100 -0.011 0.000 0.995 51 T CB 1.438 70.223 68.868 -0.138 0.000 1.072 51 T HN 0.630 nan 8.240 nan 0.000 0.473 52 D N 1.470 121.799 120.400 -0.118 0.000 2.168 52 D HA 0.430 5.062 4.640 -0.013 0.000 0.246 52 D C -0.954 175.251 176.300 -0.158 0.000 1.050 52 D CA -0.036 53.977 54.000 0.023 0.000 0.857 52 D CB 1.223 42.056 40.800 0.055 0.000 1.169 52 D HN 0.399 nan 8.370 nan 0.000 0.453 53 Y N 0.140 120.503 120.300 0.105 0.000 2.462 53 Y HA 0.505 5.046 4.550 -0.014 0.000 0.346 53 Y C 1.105 177.057 175.900 0.087 0.000 0.976 53 Y CA -0.489 57.664 58.100 0.088 0.000 1.044 53 Y CB 2.095 40.604 38.460 0.081 0.000 1.230 53 Y HN 0.648 nan 8.280 nan 0.000 0.455 54 G N 1.666 110.592 108.800 0.210 0.000 2.741 54 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.222 54 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.222 54 G C 0.550 175.513 174.900 0.104 0.000 1.364 54 G CA -0.029 45.159 45.100 0.147 0.000 0.866 54 G HN 0.768 nan 8.290 nan 0.000 0.555 55 I N -0.175 120.437 120.570 0.071 0.000 2.248 55 I HA -0.083 4.079 4.170 -0.013 0.000 0.248 55 I C 2.215 178.340 176.117 0.013 0.000 1.107 55 I CA 2.107 63.426 61.300 0.032 0.000 1.373 55 I CB -0.143 37.832 38.000 -0.041 0.000 1.055 55 I HN 0.417 nan 8.210 nan 0.000 0.418 56 L N 0.189 121.439 121.223 0.045 0.000 2.769 56 L HA 0.203 4.536 4.340 -0.013 0.000 0.240 56 L C 0.089 177.141 176.870 0.304 0.000 1.163 56 L CA -0.144 54.743 54.840 0.080 0.000 0.962 56 L CB -0.025 42.058 42.059 0.040 0.000 1.258 56 L HN 0.172 nan 8.230 nan 0.000 0.513 57 Q N 1.224 121.155 119.800 0.219 0.000 2.447 57 Q HA -0.186 4.147 4.340 -0.013 0.000 0.348 57 Q C -0.193 175.972 176.000 0.275 0.000 1.421 57 Q CA 0.972 56.911 55.803 0.226 0.000 0.978 57 Q CB -1.587 27.268 28.738 0.197 0.000 1.191 57 Q HN 0.502 nan 8.270 nan 0.000 0.371 58 I N 1.197 121.935 120.570 0.280 0.000 2.471 58 I HA 0.052 4.214 4.170 -0.013 0.000 0.286 58 I C 1.315 177.641 176.117 0.349 0.000 1.079 58 I CA -0.006 61.445 61.300 0.252 0.000 1.398 58 I CB 0.516 38.635 38.000 0.198 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.530 59 N N 3.991 122.926 118.700 0.392 0.000 2.520 59 N HA -0.005 4.728 4.740 -0.013 0.000 0.273 59 N C 0.993 176.740 175.510 0.396 0.000 1.155 59 N CA -0.030 53.260 53.050 0.400 0.000 0.967 59 N CB 1.242 39.958 38.487 0.380 0.000 1.092 59 N HN 0.705 nan 8.380 nan 0.000 0.457 60 S N 3.013 118.889 115.700 0.294 0.000 2.522 60 S HA -0.065 4.397 4.470 -0.013 0.000 0.227 60 S C 1.659 176.256 174.600 -0.006 0.000 0.986 60 S CA 0.173 58.471 58.200 0.163 0.000 0.929 60 S CB 0.099 63.420 63.200 0.201 0.000 0.769 60 S HN 0.631 nan 8.310 nan 0.000 0.529 61 R N 0.469 120.928 120.500 -0.068 0.000 2.115 61 R HA 0.064 4.397 4.340 -0.013 0.000 0.230 61 R C 0.826 176.678 176.300 -0.746 0.000 1.111 61 R CA 1.588 57.427 56.100 -0.436 0.000 0.976 61 R CB -0.391 29.598 30.300 -0.519 0.000 0.870 61 R HN 0.665 nan 8.270 nan 0.000 0.445 62 W N -3.621 117.490 121.300 -0.315 0.000 2.974 62 W HA 0.292 4.944 4.660 -0.013 0.000 0.250 62 W C 1.084 177.130 176.519 -0.788 0.000 1.074 62 W CA -0.688 56.248 57.345 -0.682 0.000 1.410 62 W CB -0.364 28.420 29.460 -1.125 0.000 0.846 62 W HN -0.027 nan 8.180 nan 0.000 0.680 63 W N 0.521 121.939 121.300 0.198 0.000 2.808 63 W HA 0.295 4.948 4.660 -0.012 0.000 0.266 63 W C 0.839 177.387 176.519 0.048 0.000 1.247 63 W CA 0.223 57.635 57.345 0.111 0.000 1.440 63 W CB -0.268 29.251 29.460 0.098 0.000 1.040 63 W HN -0.273 nan 8.180 nan 0.000 0.606 64 c N -0.645 118.062 118.600 0.179 0.000 3.171 64 c HA 0.678 5.241 4.570 -0.013 0.000 0.308 64 c C -0.677 173.398 174.090 -0.025 0.000 1.334 64 c CA -1.376 54.987 56.329 0.056 0.000 1.473 64 c CB 1.020 43.533 42.510 0.005 0.000 1.866 64 c HN 0.165 nan 8.230 nan 0.000 0.465 65 N N 0.761 119.425 118.700 -0.060 0.000 2.419 65 N HA 0.507 5.240 4.740 -0.013 0.000 0.277 65 N C -0.025 175.421 175.510 -0.107 0.000 1.006 65 N CA -0.105 52.903 53.050 -0.070 0.000 0.923 65 N CB 1.098 39.554 38.487 -0.051 0.000 1.140 65 N HN 0.854 nan 8.380 nan 0.000 0.488 66 D N 2.107 122.456 120.400 -0.085 0.000 2.469 66 D HA 0.196 4.828 4.640 -0.013 0.000 0.215 66 D C 1.061 177.351 176.300 -0.015 0.000 1.154 66 D CA 0.102 54.059 54.000 -0.072 0.000 0.832 66 D CB -0.377 40.407 40.800 -0.027 0.000 1.008 66 D HN 0.708 nan 8.370 nan 0.000 0.506 67 G N 2.168 110.954 108.800 -0.024 0.000 2.196 67 G HA2 -0.396 3.557 3.960 -0.013 0.000 0.268 67 G HA3 -0.396 3.557 3.960 -0.013 0.000 0.268 67 G C 0.872 175.769 174.900 -0.006 0.000 0.975 67 G CA 0.654 45.745 45.100 -0.015 0.000 0.648 67 G HN 0.671 nan 8.290 nan 0.000 0.538 68 R N -1.158 119.344 120.500 0.004 0.000 2.592 68 R HA 0.395 4.727 4.340 -0.013 0.000 0.439 68 R C -0.364 175.935 176.300 -0.002 0.000 0.995 68 R CA 0.261 56.365 56.100 0.007 0.000 1.141 68 R CB 0.029 30.344 30.300 0.026 0.000 1.495 68 R HN 0.148 nan 8.270 nan 0.000 0.579 69 T N 2.829 117.371 114.554 -0.020 0.000 3.155 69 T HA 0.335 4.678 4.350 -0.013 0.000 0.384 69 T C -2.629 172.023 174.700 -0.079 0.000 1.351 69 T CA -1.512 60.561 62.100 -0.046 0.000 1.198 69 T CB 1.500 70.339 68.868 -0.049 0.000 1.106 69 T HN 0.019 nan 8.240 nan 0.000 0.564 70 P HA 0.154 nan 4.420 nan 0.000 0.261 70 P C 1.054 178.285 177.300 -0.115 0.000 1.173 70 P CA 0.900 63.953 63.100 -0.078 0.000 0.760 70 P CB 0.241 31.905 31.700 -0.061 0.000 0.783 71 G N 2.097 110.830 108.800 -0.113 0.000 2.323 71 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.292 71 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.292 71 G C 0.244 175.012 174.900 -0.219 0.000 1.040 71 G CA 0.337 45.352 45.100 -0.141 0.000 0.942 71 G HN 0.752 nan 8.290 nan 0.000 0.506 72 S N -1.037 114.532 115.700 -0.218 0.000 2.690 72 S HA 0.876 5.339 4.470 -0.013 0.000 0.291 72 S C 0.319 174.766 174.600 -0.255 0.000 1.138 72 S CA -1.085 56.928 58.200 -0.311 0.000 1.013 72 S CB 2.330 65.377 63.200 -0.256 0.000 1.053 72 S HN 0.412 nan 8.310 nan 0.000 0.539 73 R N 1.017 121.332 120.500 -0.309 0.000 2.573 73 R HA 0.436 4.769 4.340 -0.013 0.000 0.272 73 R C -0.613 175.607 176.300 -0.133 0.000 1.009 73 R CA -0.613 55.375 56.100 -0.187 0.000 1.059 73 R CB 0.449 30.658 30.300 -0.151 0.000 1.112 73 R HN 0.809 nan 8.270 nan 0.000 0.517 74 N N 2.111 120.769 118.700 -0.071 0.000 2.696 74 N HA 0.134 4.867 4.740 -0.013 0.000 0.308 74 N C 0.648 176.172 175.510 0.023 0.000 1.915 74 N CA -0.046 52.993 53.050 -0.018 0.000 0.906 74 N CB 0.050 38.527 38.487 -0.017 0.000 1.284 74 N HN 0.529 nan 8.380 nan 0.000 0.488 75 L N -0.815 120.417 121.223 0.015 0.000 2.187 75 L HA -0.155 4.177 4.340 -0.013 0.000 0.213 75 L C 1.399 178.389 176.870 0.200 0.000 1.100 75 L CA 0.965 55.853 54.840 0.080 0.000 0.765 75 L CB -0.223 41.821 42.059 -0.026 0.000 0.904 75 L HN 0.443 nan 8.230 nan 0.000 0.437 76 c N -0.396 118.353 118.600 0.248 0.000 2.697 76 c HA 0.124 4.686 4.570 -0.013 0.000 0.267 76 c C 1.056 175.212 174.090 0.109 0.000 1.278 76 c CA -0.616 55.835 56.329 0.203 0.000 1.708 76 c CB -1.328 41.318 42.510 0.227 0.000 1.860 76 c HN 0.589 nan 8.230 nan 0.000 0.589 77 N N 1.659 120.408 118.700 0.082 0.000 2.727 77 N HA -0.179 4.553 4.740 -0.013 0.000 0.251 77 N C -0.601 174.928 175.510 0.031 0.000 1.040 77 N CA 1.494 54.571 53.050 0.044 0.000 0.712 77 N CB -1.253 37.258 38.487 0.039 0.000 0.912 77 N HN 0.772 nan 8.380 nan 0.000 0.545 78 I N -4.218 116.368 120.570 0.027 0.000 2.918 78 I HA 0.619 4.781 4.170 -0.013 0.000 0.301 78 I C -2.851 173.253 176.117 -0.021 0.000 1.312 78 I CA -2.168 59.136 61.300 0.006 0.000 1.007 78 I CB 2.908 40.916 38.000 0.013 0.000 1.281 78 I HN -0.284 nan 8.210 nan 0.000 0.440 79 P HA 0.177 nan 4.420 nan 0.000 0.280 79 P C 0.534 177.753 177.300 -0.134 0.000 1.244 79 P CA -0.169 62.884 63.100 -0.079 0.000 0.784 79 P CB 1.499 33.164 31.700 -0.057 0.000 0.913 80 c N 1.919 120.361 118.600 -0.263 0.000 2.403 80 c HA -0.137 4.425 4.570 -0.013 0.000 0.282 80 c C 2.931 176.801 174.090 -0.368 0.000 1.297 80 c CA 1.801 57.833 56.329 -0.496 0.000 1.785 80 c CB -1.969 39.791 42.510 -1.250 0.000 1.963 80 c HN 0.711 nan 8.230 nan 0.000 0.507 81 S N 1.840 117.413 115.700 -0.213 0.000 2.419 81 S HA -0.092 4.370 4.470 -0.013 0.000 0.233 81 S C 1.913 176.505 174.600 -0.013 0.000 1.016 81 S CA 1.265 59.431 58.200 -0.056 0.000 0.974 81 S CB -0.496 62.692 63.200 -0.020 0.000 0.786 81 S HN 0.659 nan 8.310 nan 0.000 0.492 82 A N 1.564 124.365 122.820 -0.032 0.000 2.125 82 A HA 0.237 4.550 4.320 -0.013 0.000 0.219 82 A C 2.053 179.645 177.584 0.012 0.000 1.156 82 A CA 0.911 52.945 52.037 -0.005 0.000 0.671 82 A CB -0.699 18.294 19.000 -0.010 0.000 0.794 82 A HN 0.590 nan 8.150 nan 0.000 0.459 83 L N -0.839 120.395 121.223 0.017 0.000 2.599 83 L HA 0.125 4.457 4.340 -0.013 0.000 0.230 83 L C 1.229 178.155 176.870 0.093 0.000 1.141 83 L CA 0.112 54.985 54.840 0.055 0.000 0.877 83 L CB -0.092 42.018 42.059 0.084 0.000 1.009 83 L HN 0.346 nan 8.230 nan 0.000 0.447 84 L N -1.711 119.569 121.223 0.095 0.000 2.693 84 L HA 0.165 4.497 4.340 -0.013 0.000 0.235 84 L C 1.280 178.202 176.870 0.086 0.000 1.127 84 L CA -0.139 54.768 54.840 0.112 0.000 0.914 84 L CB 0.292 42.430 42.059 0.133 0.000 1.193 84 L HN 0.072 nan 8.230 nan 0.000 0.502 85 S N 0.085 115.825 115.700 0.067 0.000 2.579 85 S HA -0.004 4.459 4.470 -0.013 0.000 0.275 85 S C 1.537 176.186 174.600 0.082 0.000 1.345 85 S CA 0.168 58.403 58.200 0.059 0.000 1.031 85 S CB 1.074 64.298 63.200 0.041 0.000 0.892 85 S HN 0.394 nan 8.310 nan 0.000 0.529 86 S N 1.695 117.438 115.700 0.072 0.000 2.481 86 S HA -0.025 4.438 4.470 -0.013 0.000 0.231 86 S C 0.445 175.128 174.600 0.137 0.000 0.996 86 S CA 0.347 58.600 58.200 0.089 0.000 0.942 86 S CB -0.242 62.964 63.200 0.010 0.000 0.768 86 S HN 0.780 nan 8.310 nan 0.000 0.520 87 D N 2.038 122.491 120.400 0.089 0.000 2.347 87 D HA 0.184 4.816 4.640 -0.013 0.000 0.235 87 D C 1.111 177.425 176.300 0.024 0.000 1.149 87 D CA -0.542 53.503 54.000 0.076 0.000 0.850 87 D CB 0.916 41.749 40.800 0.055 0.000 1.061 87 D HN 0.465 nan 8.370 nan 0.000 0.487 88 I N 1.062 121.603 120.570 -0.049 0.000 3.444 88 I HA -0.061 4.102 4.170 -0.013 0.000 0.287 88 I C 1.293 177.240 176.117 -0.283 0.000 1.302 88 I CA -0.071 61.112 61.300 -0.194 0.000 1.368 88 I CB -0.235 37.549 38.000 -0.359 0.000 1.048 88 I HN 0.089 nan 8.210 nan 0.000 0.487 89 T N 2.091 116.520 114.554 -0.208 0.000 2.624 89 T HA -0.279 4.064 4.350 -0.013 0.000 0.268 89 T C 2.167 176.820 174.700 -0.079 0.000 1.041 89 T CA 2.292 64.333 62.100 -0.099 0.000 1.159 89 T CB -0.383 68.537 68.868 0.087 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.434 90 A N 1.150 123.941 122.820 -0.049 0.000 1.883 90 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 90 A C 2.654 180.207 177.584 -0.052 0.000 1.186 90 A CA 2.145 54.163 52.037 -0.033 0.000 0.624 90 A CB -0.969 18.025 19.000 -0.010 0.000 0.822 90 A HN 0.450 nan 8.150 nan 0.000 0.444 91 S N -0.557 115.100 115.700 -0.072 0.000 2.356 91 S HA -0.135 4.327 4.470 -0.013 0.000 0.223 91 S C 1.930 176.450 174.600 -0.135 0.000 1.032 91 S CA 1.463 59.619 58.200 -0.073 0.000 1.005 91 S CB -0.502 62.650 63.200 -0.080 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 V N 2.906 122.685 119.914 -0.225 0.000 2.295 92 V HA -0.185 3.927 4.120 -0.013 0.000 0.246 92 V C 2.093 178.027 176.094 -0.266 0.000 1.049 92 V CA 1.715 63.827 62.300 -0.313 0.000 1.024 92 V CB -0.853 30.743 31.823 -0.378 0.000 0.648 92 V HN 0.405 nan 8.190 nan 0.000 0.447 93 N N -0.698 117.899 118.700 -0.172 0.000 2.166 93 N HA -0.171 4.561 4.740 -0.013 0.000 0.186 93 N C 1.787 177.235 175.510 -0.102 0.000 1.019 93 N CA 1.686 54.656 53.050 -0.134 0.000 0.856 93 N CB -0.853 37.595 38.487 -0.065 0.000 0.993 93 N HN 0.574 nan 8.380 nan 0.000 0.426 94 c N 0.579 119.135 118.600 -0.073 0.000 2.457 94 c HA 0.237 4.799 4.570 -0.013 0.000 0.278 94 c C 2.683 176.703 174.090 -0.117 0.000 1.309 94 c CA 0.786 57.087 56.329 -0.047 0.000 1.735 94 c CB -1.191 41.320 42.510 0.002 0.000 1.992 94 c HN 0.455 nan 8.230 nan 0.000 0.493 95 A N 0.512 123.283 122.820 -0.082 0.000 1.933 95 A HA -0.175 4.137 4.320 -0.013 0.000 0.218 95 A C 2.195 179.796 177.584 0.028 0.000 1.175 95 A CA 1.743 53.815 52.037 0.058 0.000 0.628 95 A CB -0.564 18.452 19.000 0.028 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.444 96 K N -0.169 120.136 120.400 -0.158 0.000 2.147 96 K HA -0.126 4.187 4.320 -0.013 0.000 0.205 96 K C 1.934 178.591 176.600 0.095 0.000 1.049 96 K CA 1.526 57.729 56.287 -0.139 0.000 0.936 96 K CB -0.127 32.088 32.500 -0.475 0.000 0.722 96 K HN 0.462 nan 8.250 nan 0.000 0.446 97 K N 0.573 120.973 120.400 -0.000 0.000 2.116 97 K HA -0.003 4.309 4.320 -0.013 0.000 0.203 97 K C 2.094 178.649 176.600 -0.075 0.000 1.052 97 K CA 0.878 57.187 56.287 0.036 0.000 0.952 97 K CB -0.016 32.534 32.500 0.082 0.000 0.729 97 K HN 0.083 nan 8.250 nan 0.000 0.446 98 I N 0.586 120.933 120.570 -0.371 0.000 2.179 98 I HA -0.237 3.925 4.170 -0.013 0.000 0.242 98 I C 2.308 178.277 176.117 -0.247 0.000 1.088 98 I CA 0.916 61.798 61.300 -0.697 0.000 1.357 98 I CB -0.233 37.123 38.000 -1.073 0.000 1.051 98 I HN -0.042 nan 8.210 nan 0.000 0.409 99 V N -0.058 119.871 119.914 0.024 0.000 2.913 99 V HA -0.174 3.938 4.120 -0.013 0.000 0.260 99 V C 2.008 178.184 176.094 0.137 0.000 1.098 99 V CA 1.931 64.317 62.300 0.144 0.000 1.121 99 V CB -0.121 31.948 31.823 0.411 0.000 0.714 99 V HN 0.367 nan 8.190 nan 0.000 0.487 100 S N -0.640 115.142 115.700 0.136 0.000 2.575 100 S HA -0.005 4.458 4.470 -0.013 0.000 0.215 100 S C 1.372 176.021 174.600 0.082 0.000 0.966 100 S CA 0.572 58.842 58.200 0.117 0.000 0.911 100 S CB 0.027 63.313 63.200 0.142 0.000 0.780 100 S HN 0.741 nan 8.310 nan 0.000 0.514 101 D N 1.319 121.759 120.400 0.067 0.000 2.218 101 D HA 0.004 4.636 4.640 -0.013 0.000 0.204 101 D C 1.551 177.873 176.300 0.037 0.000 0.976 101 D CA 1.625 55.672 54.000 0.078 0.000 0.853 101 D CB -0.045 40.825 40.800 0.117 0.000 0.939 101 D HN 0.468 nan 8.370 nan 0.000 0.481 102 G N -0.809 108.006 108.800 0.025 0.000 3.514 102 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.197 102 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.197 102 G C 0.909 175.820 174.900 0.018 0.000 1.098 102 G CA 0.049 45.159 45.100 0.018 0.000 0.884 102 G HN 0.301 nan 8.290 nan 0.000 0.433 103 N N 1.471 120.171 118.700 -0.000 0.000 2.322 103 N HA 0.383 5.115 4.740 -0.013 0.000 0.194 103 N C 1.451 176.974 175.510 0.022 0.000 1.126 103 N CA 0.518 53.575 53.050 0.010 0.000 0.845 103 N CB 0.759 39.237 38.487 -0.016 0.000 0.976 103 N HN 0.944 nan 8.380 nan 0.000 0.475 104 G N 1.854 110.666 108.800 0.021 0.000 2.564 104 G HA2 -0.368 3.585 3.960 -0.013 0.000 0.273 104 G HA3 -0.368 3.585 3.960 -0.013 0.000 0.273 104 G C 0.606 175.376 174.900 -0.216 0.000 1.242 104 G CA 0.024 45.128 45.100 0.007 0.000 0.951 104 G HN 0.174 nan 8.290 nan 0.000 0.564 105 M N 1.505 120.721 119.600 -0.640 0.000 2.686 105 M HA 0.024 4.497 4.480 -0.013 0.000 0.246 105 M C 1.965 178.134 176.300 -0.218 0.000 1.096 105 M CA 0.502 55.309 55.300 -0.823 0.000 1.076 105 M CB -0.373 30.804 32.600 -2.372 0.000 1.504 105 M HN 0.468 nan 8.290 nan 0.000 0.524 106 N N 0.947 119.666 118.700 0.032 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.013 0.000 0.185 106 N C 1.598 177.169 175.510 0.102 0.000 1.068 106 N CA 0.935 54.144 53.050 0.265 0.000 0.911 106 N CB 0.012 38.625 38.487 0.211 0.000 0.961 106 N HN 0.354 nan 8.380 nan 0.000 0.446 107 A N 0.241 123.012 122.820 -0.082 0.000 2.019 107 A HA -0.104 4.208 4.320 -0.013 0.000 0.219 107 A C 0.694 178.094 177.584 -0.307 0.000 1.164 107 A CA 0.526 52.389 52.037 -0.290 0.000 0.644 107 A CB -0.200 18.430 19.000 -0.616 0.000 0.805 107 A HN 0.276 nan 8.150 nan 0.000 0.449 108 W N 0.289 121.580 121.300 -0.015 0.000 2.308 108 W HA 0.375 5.027 4.660 -0.012 0.000 0.311 108 W C 0.691 177.275 176.519 0.109 0.000 1.088 108 W CA -0.835 56.530 57.345 0.033 0.000 1.309 108 W CB 1.070 30.526 29.460 -0.006 0.000 1.229 108 W HN -0.005 nan 8.180 nan 0.000 0.427 109 V N 3.863 123.914 119.914 0.229 0.000 2.332 109 V HA -0.333 3.780 4.120 -0.013 0.000 0.248 109 V C 2.280 178.462 176.094 0.146 0.000 1.055 109 V CA 2.638 65.031 62.300 0.155 0.000 1.038 109 V CB -1.059 30.821 31.823 0.095 0.000 0.651 109 V HN 0.701 nan 8.190 nan 0.000 0.450 110 A N -1.073 121.855 122.820 0.181 0.000 1.930 110 A HA -0.261 4.051 4.320 -0.013 0.000 0.217 110 A C 1.941 179.594 177.584 0.115 0.000 1.175 110 A CA 1.790 53.896 52.037 0.116 0.000 0.627 110 A CB -0.812 18.283 19.000 0.158 0.000 0.815 110 A HN 0.744 nan 8.150 nan 0.000 0.443 111 W N 0.707 122.032 121.300 0.042 0.000 2.379 111 W HA -0.159 4.493 4.660 -0.013 0.000 0.307 111 W C 2.382 178.895 176.519 -0.010 0.000 1.200 111 W CA 1.931 59.266 57.345 -0.016 0.000 1.297 111 W CB -0.212 29.208 29.460 -0.067 0.000 1.140 111 W HN 0.302 nan 8.180 nan 0.000 0.507 112 R N 0.320 120.862 120.500 0.071 0.000 2.081 112 R HA -0.172 4.161 4.340 -0.013 0.000 0.235 112 R C 1.722 177.885 176.300 -0.228 0.000 1.131 112 R CA 2.053 58.070 56.100 -0.138 0.000 0.960 112 R CB -0.576 29.787 30.300 0.105 0.000 0.856 112 R HN 0.130 nan 8.270 nan 0.000 0.436 113 N N -0.180 118.434 118.700 -0.144 0.000 2.424 113 N HA -0.001 4.732 4.740 -0.013 0.000 0.178 113 N C 0.804 176.179 175.510 -0.224 0.000 1.060 113 N CA 0.765 53.720 53.050 -0.158 0.000 0.901 113 N CB 0.385 38.808 38.487 -0.107 0.000 0.979 113 N HN 0.317 nan 8.380 nan 0.000 0.451 114 R N -1.539 118.795 120.500 -0.276 0.000 2.517 114 R HA 0.330 4.662 4.340 -0.013 0.000 0.265 114 R C 0.861 177.029 176.300 -0.220 0.000 0.921 114 R CA 0.029 55.923 56.100 -0.343 0.000 1.054 114 R CB 0.508 30.397 30.300 -0.686 0.000 1.340 114 R HN 0.107 nan 8.270 nan 0.000 0.551 115 c N 0.464 118.873 118.600 -0.319 0.000 2.553 115 c HA 0.193 4.755 4.570 -0.013 0.000 0.447 115 c C 0.990 174.772 174.090 -0.512 0.000 1.351 115 c CA -0.456 55.690 56.329 -0.307 0.000 2.354 115 c CB 0.134 42.454 42.510 -0.316 0.000 2.905 115 c HN 0.256 nan 8.230 nan 0.000 0.554 116 K N 1.375 121.154 120.400 -1.035 0.000 2.491 116 K HA 0.279 4.591 4.320 -0.013 0.000 0.279 116 K C 1.120 177.497 176.600 -0.373 0.000 1.026 116 K CA 1.307 57.039 56.287 -0.924 0.000 1.070 116 K CB -0.217 31.616 32.500 -1.111 0.000 0.887 116 K HN 0.686 nan 8.250 nan 0.000 0.481 117 G N 2.538 111.224 108.800 -0.191 0.000 2.148 117 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.254 117 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.254 117 G C 0.131 175.001 174.900 -0.050 0.000 0.981 117 G CA 0.742 45.789 45.100 -0.088 0.000 0.670 117 G HN 0.850 nan 8.290 nan 0.000 0.528 118 T N -2.886 111.648 114.554 -0.034 0.000 2.938 118 T HA 0.570 4.912 4.350 -0.013 0.000 0.285 118 T C -0.194 174.548 174.700 0.069 0.000 1.028 118 T CA 0.134 62.248 62.100 0.022 0.000 1.005 118 T CB 2.114 71.015 68.868 0.056 0.000 1.157 118 T HN 0.062 nan 8.240 nan 0.000 0.550 119 D N 1.159 121.605 120.400 0.077 0.000 2.551 119 D HA 0.154 4.787 4.640 -0.013 0.000 0.223 119 D C 1.586 177.974 176.300 0.147 0.000 1.144 119 D CA -0.375 53.673 54.000 0.080 0.000 1.025 119 D CB -0.311 40.508 40.800 0.032 0.000 1.085 119 D HN 0.522 nan 8.370 nan 0.000 0.506 120 V N 1.259 121.305 119.914 0.220 0.000 2.913 120 V HA -0.144 3.968 4.120 -0.013 0.000 0.260 120 V C 1.995 178.290 176.094 0.334 0.000 1.098 120 V CA 0.956 63.487 62.300 0.386 0.000 1.121 120 V CB -0.405 31.611 31.823 0.322 0.000 0.714 120 V HN 0.418 nan 8.190 nan 0.000 0.487 121 Q N 1.370 121.283 119.800 0.188 0.000 2.291 121 Q HA -0.132 4.200 4.340 -0.013 0.000 0.206 121 Q C 2.156 178.216 176.000 0.101 0.000 0.976 121 Q CA 1.951 57.839 55.803 0.142 0.000 0.875 121 Q CB -0.331 28.461 28.738 0.090 0.000 0.927 121 Q HN 0.753 nan 8.270 nan 0.000 0.450 122 A N -0.591 122.247 122.820 0.031 0.000 2.070 122 A HA -0.160 4.152 4.320 -0.013 0.000 0.220 122 A C 1.501 178.977 177.584 -0.180 0.000 1.159 122 A CA 0.907 52.874 52.037 -0.116 0.000 0.656 122 A CB -1.035 17.825 19.000 -0.233 0.000 0.800 122 A HN 0.544 nan 8.150 nan 0.000 0.453 123 W N 0.021 121.360 121.300 0.065 0.000 2.699 123 W HA 0.118 4.769 4.660 -0.015 0.000 0.249 123 W C 1.546 178.099 176.519 0.057 0.000 1.280 123 W CA 0.796 58.183 57.345 0.071 0.000 1.345 123 W CB -0.076 29.437 29.460 0.088 0.000 1.128 123 W HN 0.480 nan 8.180 nan 0.000 0.642 124 I N -0.498 120.195 120.570 0.206 0.000 4.081 124 I HA 0.317 4.479 4.170 -0.013 0.000 0.333 124 I C 0.877 177.037 176.117 0.072 0.000 1.413 124 I CA -0.649 60.732 61.300 0.135 0.000 1.110 124 I CB -0.574 37.505 38.000 0.131 0.000 1.082 124 I HN -0.237 nan 8.210 nan 0.000 0.402 125 R N 1.579 122.104 120.500 0.042 0.000 2.623 125 R HA 0.390 4.722 4.340 -0.013 0.000 0.271 125 R C 0.983 177.290 176.300 0.011 0.000 1.043 125 R CA 0.521 56.629 56.100 0.013 0.000 1.083 125 R CB 0.051 30.339 30.300 -0.020 0.000 0.974 125 R HN 0.331 nan 8.270 nan 0.000 0.436 126 G N 1.249 110.055 108.800 0.009 0.000 2.189 126 G HA2 -0.338 3.615 3.960 -0.013 0.000 0.267 126 G HA3 -0.338 3.615 3.960 -0.013 0.000 0.267 126 G C 0.067 174.974 174.900 0.013 0.000 0.975 126 G CA 0.327 45.432 45.100 0.007 0.000 0.644 126 G HN 0.733 nan 8.290 nan 0.000 0.537 127 c N 0.099 118.711 118.600 0.021 0.000 2.466 127 c HA 0.635 5.197 4.570 -0.013 0.000 0.379 127 c C 1.172 175.274 174.090 0.019 0.000 1.251 127 c CA -0.656 55.686 56.329 0.022 0.000 2.263 127 c CB 1.017 43.545 42.510 0.031 0.000 2.511 127 c HN 0.565 nan 8.230 nan 0.000 0.573 128 R N 2.686 123.195 120.500 0.015 0.000 2.296 128 R HA 0.541 4.874 4.340 -0.013 0.000 0.327 128 R C -0.723 175.586 176.300 0.015 0.000 1.137 128 R CA -0.002 56.106 56.100 0.013 0.000 1.020 128 R CB -0.238 30.068 30.300 0.009 0.000 1.110 128 R HN 0.710 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502