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 2hub_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 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 2 V N 5.437 125.373 119.914 0.036 0.000 2.353 2 V HA 0.338 4.450 4.120 -0.013 0.000 0.264 2 V C -0.048 176.103 176.094 0.094 0.000 1.049 2 V CA -0.401 61.975 62.300 0.127 0.000 0.896 2 V CB -0.124 31.767 31.823 0.112 0.000 1.025 2 V HN 0.539 nan 8.190 nan 0.000 0.475 3 F N 2.978 122.961 119.950 0.056 0.000 2.518 3 F HA 0.449 4.978 4.527 0.005 0.000 0.359 3 F C 1.453 177.203 175.800 -0.084 0.000 1.118 3 F CA 0.630 58.609 58.000 -0.034 0.000 1.287 3 F CB 0.673 39.613 39.000 -0.099 0.000 1.132 3 F HN 0.573 nan 8.300 nan 0.000 0.587 4 G N 2.922 111.752 108.800 0.050 0.000 2.554 4 G HA2 0.065 4.017 3.960 -0.013 0.000 0.238 4 G HA3 0.065 4.017 3.960 -0.013 0.000 0.238 4 G C 0.910 175.689 174.900 -0.202 0.000 1.259 4 G CA -0.503 44.583 45.100 -0.024 0.000 0.843 4 G HN 0.841 nan 8.290 nan 0.000 0.582 5 R N 0.443 120.769 120.500 -0.290 0.000 2.080 5 R HA -0.121 4.211 4.340 -0.013 0.000 0.236 5 R C 2.332 178.486 176.300 -0.243 0.000 1.137 5 R CA 2.090 57.890 56.100 -0.500 0.000 0.943 5 R CB -0.603 29.640 30.300 -0.094 0.000 0.846 5 R HN 0.547 nan 8.270 nan 0.000 0.431 6 c N 0.662 119.208 118.600 -0.090 0.000 2.446 6 c HA 0.001 4.563 4.570 -0.013 0.000 0.279 6 c C 2.474 176.549 174.090 -0.024 0.000 1.366 6 c CA 0.557 56.862 56.329 -0.039 0.000 1.763 6 c CB -0.723 41.781 42.510 -0.010 0.000 1.929 6 c HN 0.648 nan 8.230 nan 0.000 0.509 7 E N 0.695 120.894 120.200 -0.002 0.000 2.051 7 E HA -0.239 4.103 4.350 -0.013 0.000 0.192 7 E C 2.048 178.729 176.600 0.134 0.000 0.991 7 E CA 1.134 57.585 56.400 0.086 0.000 0.799 7 E CB -0.157 29.617 29.700 0.124 0.000 0.748 7 E HN 0.499 nan 8.360 nan 0.000 0.449 8 L N 0.805 122.043 121.223 0.025 0.000 2.056 8 L HA -0.041 4.291 4.340 -0.013 0.000 0.207 8 L C 2.273 179.028 176.870 -0.191 0.000 1.078 8 L CA 2.062 56.740 54.840 -0.269 0.000 0.749 8 L CB -0.741 41.005 42.059 -0.521 0.000 0.901 8 L HN 0.171 nan 8.230 nan 0.000 0.433 9 A N -0.323 122.423 122.820 -0.124 0.000 1.917 9 A HA -0.205 4.107 4.320 -0.013 0.000 0.219 9 A C 2.464 180.023 177.584 -0.041 0.000 1.182 9 A CA 2.144 54.148 52.037 -0.054 0.000 0.633 9 A CB -1.253 17.743 19.000 -0.007 0.000 0.819 9 A HN 0.580 nan 8.150 nan 0.000 0.448 10 A N -0.326 122.478 122.820 -0.027 0.000 1.902 10 A HA 0.161 4.474 4.320 -0.013 0.000 0.217 10 A C 2.525 180.087 177.584 -0.038 0.000 1.181 10 A CA 2.178 54.202 52.037 -0.022 0.000 0.623 10 A CB -1.045 17.952 19.000 -0.004 0.000 0.818 10 A HN 1.106 nan 8.150 nan 0.000 0.443 11 A N -0.540 122.266 122.820 -0.022 0.000 1.902 11 A HA -0.128 4.184 4.320 -0.013 0.000 0.217 11 A C 2.272 179.838 177.584 -0.029 0.000 1.181 11 A CA 1.858 53.886 52.037 -0.015 0.000 0.623 11 A CB -0.548 18.477 19.000 0.040 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.948 118.596 119.600 -0.094 0.000 2.117 12 M HA -0.144 4.328 4.480 -0.013 0.000 0.262 12 M C 2.271 178.497 176.300 -0.123 0.000 1.065 12 M CA 2.007 57.224 55.300 -0.138 0.000 1.114 12 M CB -0.286 32.199 32.600 -0.191 0.000 1.361 12 M HN 0.483 nan 8.290 nan 0.000 0.408 13 K N 0.320 120.668 120.400 -0.086 0.000 2.057 13 K HA -0.178 4.135 4.320 -0.013 0.000 0.207 13 K C 2.300 178.849 176.600 -0.085 0.000 1.049 13 K CA 1.146 57.394 56.287 -0.066 0.000 0.931 13 K CB -0.115 32.365 32.500 -0.033 0.000 0.714 13 K HN 0.062 nan 8.250 nan 0.000 0.440 14 R N 0.562 120.988 120.500 -0.123 0.000 2.105 14 R HA -0.155 4.177 4.340 -0.013 0.000 0.239 14 R C 0.998 177.149 176.300 -0.249 0.000 1.135 14 R CA 1.918 57.899 56.100 -0.199 0.000 0.967 14 R CB -0.458 29.674 30.300 -0.280 0.000 0.861 14 R HN 0.491 nan 8.270 nan 0.000 0.442 15 H N -1.624 117.371 119.070 -0.125 0.000 2.533 15 H HA 0.168 4.715 4.556 -0.015 0.000 0.271 15 H C 0.879 176.095 175.328 -0.187 0.000 1.000 15 H CA 0.448 56.401 56.048 -0.158 0.000 1.149 15 H CB 0.338 29.977 29.762 -0.206 0.000 1.375 15 H HN 0.556 nan 8.280 nan 0.000 0.582 16 G N 0.666 109.430 108.800 -0.060 0.000 2.147 16 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.244 16 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.244 16 G C 0.893 175.738 174.900 -0.092 0.000 1.005 16 G CA 0.364 45.438 45.100 -0.043 0.000 0.713 16 G HN 0.430 nan 8.290 nan 0.000 0.515 17 L N 0.691 121.768 121.223 -0.243 0.000 2.240 17 L HA 0.100 4.432 4.340 -0.013 0.000 0.211 17 L C 1.419 178.211 176.870 -0.130 0.000 1.106 17 L CA 0.748 55.312 54.840 -0.460 0.000 0.793 17 L CB -0.318 41.132 42.059 -1.014 0.000 0.927 17 L HN 0.548 nan 8.230 nan 0.000 0.446 18 D N 1.035 121.433 120.400 -0.003 0.000 2.426 18 D HA -0.141 4.491 4.640 -0.013 0.000 0.261 18 D C 0.087 176.495 176.300 0.180 0.000 1.245 18 D CA 0.280 54.358 54.000 0.130 0.000 0.917 18 D CB 0.242 41.092 40.800 0.083 0.000 1.123 18 D HN 0.172 nan 8.370 nan 0.000 0.508 19 N N 0.437 119.296 118.700 0.266 0.000 2.878 19 N HA -0.261 4.471 4.740 -0.013 0.000 0.247 19 N C -0.502 175.149 175.510 0.235 0.000 1.021 19 N CA 0.346 53.524 53.050 0.212 0.000 0.873 19 N CB -2.162 36.392 38.487 0.111 0.000 1.128 19 N HN 0.664 nan 8.380 nan 0.000 0.571 20 Y N 2.838 123.271 120.300 0.223 0.000 2.632 20 Y HA 0.028 4.571 4.550 -0.012 0.000 0.329 20 Y C 1.297 177.393 175.900 0.327 0.000 1.174 20 Y CA 0.518 58.735 58.100 0.195 0.000 1.469 20 Y CB 0.453 38.958 38.460 0.074 0.000 1.242 20 Y HN 0.029 nan 8.280 nan 0.000 0.540 21 R N 3.626 124.015 120.500 -0.185 0.000 3.847 21 R HA -0.227 4.105 4.340 -0.013 0.000 0.304 21 R C 1.039 177.346 176.300 0.012 0.000 1.203 21 R CA 1.038 57.142 56.100 0.006 0.000 0.835 21 R CB -2.354 28.085 30.300 0.231 0.000 1.253 21 R HN 1.443 nan 8.270 nan 0.000 0.516 22 G N -1.676 107.115 108.800 -0.016 0.000 2.176 22 G HA2 -0.371 3.582 3.960 -0.013 0.000 0.253 22 G HA3 -0.371 3.582 3.960 -0.013 0.000 0.253 22 G C -0.197 174.585 174.900 -0.196 0.000 0.979 22 G CA 0.405 45.425 45.100 -0.133 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.530 23 Y N 2.541 122.896 120.300 0.090 0.000 2.425 23 Y HA 0.512 5.055 4.550 -0.013 0.000 0.347 23 Y C 1.297 177.298 175.900 0.168 0.000 0.976 23 Y CA -0.201 57.913 58.100 0.023 0.000 1.190 23 Y CB 0.989 39.301 38.460 -0.248 0.000 1.136 23 Y HN 0.371 nan 8.280 nan 0.000 0.517 24 S N 2.403 118.234 115.700 0.219 0.000 2.576 24 S HA -0.021 4.441 4.470 -0.013 0.000 0.272 24 S C 1.159 175.948 174.600 0.315 0.000 1.352 24 S CA -0.756 57.581 58.200 0.228 0.000 1.021 24 S CB 0.775 64.068 63.200 0.157 0.000 0.887 24 S HN 0.755 nan 8.310 nan 0.000 0.542 25 L N 2.743 124.143 121.223 0.293 0.000 2.081 25 L HA 0.058 4.390 4.340 -0.013 0.000 0.212 25 L C 2.451 179.491 176.870 0.284 0.000 1.080 25 L CA 2.453 57.482 54.840 0.316 0.000 0.754 25 L CB -1.539 40.627 42.059 0.178 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -0.921 108.022 108.800 0.238 0.000 2.450 26 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.220 26 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.220 26 G C 1.483 176.532 174.900 0.247 0.000 1.130 26 G CA 0.832 46.093 45.100 0.268 0.000 0.760 26 G HN 0.493 nan 8.290 nan 0.000 0.557 27 N N 0.194 119.009 118.700 0.191 0.000 2.120 27 N HA -0.125 4.607 4.740 -0.013 0.000 0.188 27 N C 1.978 177.418 175.510 -0.116 0.000 1.024 27 N CA 1.292 54.407 53.050 0.109 0.000 0.852 27 N CB -0.293 38.195 38.487 0.002 0.000 1.003 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.132 122.405 121.300 -0.045 0.000 2.418 28 W HA -0.022 4.630 4.660 -0.013 0.000 0.292 28 W C 2.360 178.790 176.519 -0.149 0.000 1.213 28 W CA 0.069 57.297 57.345 -0.195 0.000 1.283 28 W CB -0.622 28.721 29.460 -0.196 0.000 1.119 28 W HN -0.191 nan 8.180 nan 0.000 0.542 29 V N -0.482 119.529 119.914 0.162 0.000 2.358 29 V HA -0.333 3.780 4.120 -0.013 0.000 0.246 29 V C 2.185 178.237 176.094 -0.070 0.000 1.047 29 V CA 1.704 64.079 62.300 0.124 0.000 1.035 29 V CB -1.266 30.678 31.823 0.201 0.000 0.658 29 V HN 0.409 nan 8.190 nan 0.000 0.452 30 c N 0.482 118.943 118.600 -0.230 0.000 2.413 30 c HA -0.160 4.403 4.570 -0.013 0.000 0.276 30 c C 3.113 176.971 174.090 -0.388 0.000 1.236 30 c CA 1.011 56.926 56.329 -0.691 0.000 1.735 30 c CB -1.236 41.054 42.510 -0.366 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.403 123.148 122.820 -0.124 0.000 1.883 31 A HA 0.026 4.338 4.320 -0.013 0.000 0.217 31 A C 2.495 179.981 177.584 -0.164 0.000 1.186 31 A CA 2.531 54.513 52.037 -0.091 0.000 0.624 31 A CB -1.305 17.530 19.000 -0.273 0.000 0.822 31 A HN 0.898 nan 8.150 nan 0.000 0.444 32 A N -0.301 122.423 122.820 -0.159 0.000 1.933 32 A HA -0.152 4.161 4.320 -0.013 0.000 0.218 32 A C 2.049 179.442 177.584 -0.318 0.000 1.175 32 A CA 2.414 54.387 52.037 -0.107 0.000 0.628 32 A CB -0.419 18.616 19.000 0.059 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.537 119.459 120.400 -0.674 0.000 2.032 33 K HA -0.122 4.190 4.320 -0.013 0.000 0.209 33 K C 1.163 177.194 176.600 -0.949 0.000 1.048 33 K CA 1.961 57.413 56.287 -1.391 0.000 0.927 33 K CB -0.588 30.763 32.500 -1.916 0.000 0.712 33 K HN 0.379 nan 8.250 nan 0.000 0.441 34 F N 0.821 120.523 119.950 -0.413 0.000 2.754 34 F HA 0.195 4.715 4.527 -0.010 0.000 0.297 34 F C 1.961 177.679 175.800 -0.136 0.000 1.122 34 F CA 0.299 58.152 58.000 -0.245 0.000 1.400 34 F CB 0.122 38.999 39.000 -0.205 0.000 1.117 34 F HN 0.057 nan 8.300 nan 0.000 0.587 35 E N -0.230 119.976 120.200 0.009 0.000 2.075 35 E HA -0.034 4.309 4.350 -0.013 0.000 0.190 35 E C 1.895 178.502 176.600 0.011 0.000 0.969 35 E CA 1.580 58.011 56.400 0.051 0.000 0.815 35 E CB -0.236 29.518 29.700 0.090 0.000 0.776 35 E HN 0.375 nan 8.360 nan 0.000 0.457 36 S N -0.596 115.072 115.700 -0.054 0.000 2.787 36 S HA 0.094 4.557 4.470 -0.013 0.000 0.255 36 S C 0.487 175.041 174.600 -0.077 0.000 1.051 36 S CA 0.068 58.252 58.200 -0.027 0.000 1.124 36 S CB 0.213 63.427 63.200 0.024 0.000 1.104 36 S HN 0.057 nan 8.310 nan 0.000 0.623 37 N N 1.337 119.895 118.700 -0.238 0.000 2.721 37 N HA -0.230 4.503 4.740 -0.013 0.000 0.249 37 N C -0.505 174.893 175.510 -0.186 0.000 1.072 37 N CA 0.872 53.706 53.050 -0.361 0.000 0.710 37 N CB -2.330 36.055 38.487 -0.171 0.000 0.993 37 N HN 0.557 nan 8.380 nan 0.000 0.547 38 F N -3.904 116.026 119.950 -0.034 0.000 2.988 38 F HA -0.273 4.246 4.527 -0.014 0.000 0.287 38 F C 0.768 176.638 175.800 0.117 0.000 0.781 38 F CA 0.731 58.745 58.000 0.024 0.000 1.221 38 F CB -2.098 36.940 39.000 0.064 0.000 1.392 38 F HN 0.427 nan 8.300 nan 0.000 0.425 39 N N 0.744 119.576 118.700 0.220 0.000 2.469 39 N HA 0.308 5.041 4.740 -0.013 0.000 0.253 39 N C 1.135 176.746 175.510 0.169 0.000 0.970 39 N CA 0.503 53.663 53.050 0.184 0.000 0.940 39 N CB 1.226 39.779 38.487 0.109 0.000 1.128 39 N HN 0.187 nan 8.380 nan 0.000 0.503 40 T N 0.729 115.410 114.554 0.211 0.000 2.929 40 T HA -0.136 4.206 4.350 -0.013 0.000 0.271 40 T C 1.002 175.782 174.700 0.134 0.000 1.085 40 T CA 1.218 63.427 62.100 0.181 0.000 1.125 40 T CB -0.079 68.920 68.868 0.217 0.000 0.874 40 T HN 0.576 nan 8.240 nan 0.000 0.494 41 Q N 0.735 120.603 119.800 0.113 0.000 2.403 41 Q HA 0.426 4.759 4.340 -0.013 0.000 0.203 41 Q C 0.913 176.962 176.000 0.081 0.000 0.932 41 Q CA -0.063 55.797 55.803 0.095 0.000 0.945 41 Q CB 0.101 28.884 28.738 0.075 0.000 1.045 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.936 124.801 122.820 0.074 0.000 2.520 42 A HA 0.254 4.566 4.320 -0.013 0.000 0.245 42 A C 0.372 177.962 177.584 0.010 0.000 1.072 42 A CA 0.285 52.346 52.037 0.041 0.000 0.761 42 A CB 0.079 19.102 19.000 0.039 0.000 1.004 42 A HN 0.216 nan 8.150 nan 0.000 0.499 43 T N 0.498 115.026 114.554 -0.044 0.000 2.912 43 T HA 0.678 5.020 4.350 -0.013 0.000 0.299 43 T C -0.987 173.625 174.700 -0.146 0.000 1.052 43 T CA -1.055 60.941 62.100 -0.174 0.000 0.996 43 T CB 1.484 70.236 68.868 -0.192 0.000 1.070 43 T HN 0.540 nan 8.240 nan 0.000 0.465 44 N N 1.463 120.046 118.700 -0.195 0.000 2.500 44 N HA 0.316 5.048 4.740 -0.013 0.000 0.291 44 N C -1.048 174.386 175.510 -0.125 0.000 1.092 44 N CA -0.716 52.267 53.050 -0.112 0.000 0.890 44 N CB 2.756 41.209 38.487 -0.056 0.000 1.466 44 N HN 0.686 nan 8.380 nan 0.000 0.507 45 R N 1.624 122.070 120.500 -0.090 0.000 2.491 45 R HA 0.185 4.517 4.340 -0.013 0.000 0.283 45 R C -0.474 175.806 176.300 -0.033 0.000 1.072 45 R CA 0.158 56.221 56.100 -0.062 0.000 1.048 45 R CB 0.152 30.429 30.300 -0.039 0.000 0.983 45 R HN 0.498 nan 8.270 nan 0.000 0.450 46 N N 1.020 119.708 118.700 -0.019 0.000 2.489 46 N HA 0.161 4.893 4.740 -0.013 0.000 0.284 46 N C 0.295 175.804 175.510 -0.001 0.000 1.158 46 N CA -0.538 52.510 53.050 -0.002 0.000 0.965 46 N CB 1.471 39.966 38.487 0.012 0.000 1.195 46 N HN 0.587 nan 8.380 nan 0.000 0.506 47 T N -0.298 114.258 114.554 0.003 0.000 2.778 47 T HA -0.201 4.141 4.350 -0.013 0.000 0.269 47 T C 1.106 175.806 174.700 -0.000 0.000 1.050 47 T CA 1.561 63.662 62.100 0.002 0.000 1.137 47 T CB -0.370 68.501 68.868 0.005 0.000 0.860 47 T HN 0.720 nan 8.240 nan 0.000 0.468 48 D N 0.532 120.933 120.400 0.002 0.000 2.378 48 D HA 0.150 4.782 4.640 -0.013 0.000 0.227 48 D C 1.577 177.867 176.300 -0.016 0.000 1.012 48 D CA 0.899 54.896 54.000 -0.005 0.000 0.905 48 D CB -0.670 40.130 40.800 -0.000 0.000 0.895 48 D HN 0.497 nan 8.370 nan 0.000 0.532 49 G N -0.224 108.569 108.800 -0.011 0.000 2.234 49 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.235 49 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.235 49 G C 0.518 175.414 174.900 -0.008 0.000 0.997 49 G CA 0.418 45.511 45.100 -0.013 0.000 0.623 49 G HN 0.852 nan 8.290 nan 0.000 0.514 50 S N -0.285 115.411 115.700 -0.008 0.000 2.634 50 S HA 0.723 5.185 4.470 -0.013 0.000 0.261 50 S C 0.059 174.674 174.600 0.025 0.000 1.271 50 S CA 0.855 59.064 58.200 0.016 0.000 0.985 50 S CB 1.843 65.049 63.200 0.010 0.000 0.968 50 S HN 0.762 nan 8.310 nan 0.000 0.568 51 T N 0.999 115.590 114.554 0.061 0.000 2.900 51 T HA 0.504 4.847 4.350 -0.013 0.000 0.295 51 T C -1.648 173.004 174.700 -0.081 0.000 1.044 51 T CA -0.649 61.400 62.100 -0.086 0.000 0.995 51 T CB 1.524 70.267 68.868 -0.209 0.000 1.072 51 T HN 0.618 nan 8.240 nan 0.000 0.473 52 D N 1.101 121.387 120.400 -0.189 0.000 2.168 52 D HA 0.496 5.128 4.640 -0.013 0.000 0.246 52 D C -1.069 175.071 176.300 -0.266 0.000 1.050 52 D CA 0.028 53.993 54.000 -0.058 0.000 0.857 52 D CB 0.938 41.750 40.800 0.020 0.000 1.169 52 D HN 0.397 nan 8.370 nan 0.000 0.453 53 Y N 0.426 120.786 120.300 0.099 0.000 2.373 53 Y HA 0.524 5.065 4.550 -0.015 0.000 0.336 53 Y C 1.008 176.961 175.900 0.088 0.000 0.979 53 Y CA -0.419 57.732 58.100 0.084 0.000 1.080 53 Y CB 2.113 40.620 38.460 0.078 0.000 1.190 53 Y HN 0.632 nan 8.280 nan 0.000 0.446 54 G N 1.815 110.735 108.800 0.200 0.000 2.681 54 G HA2 -0.298 3.655 3.960 -0.013 0.000 0.220 54 G HA3 -0.298 3.655 3.960 -0.013 0.000 0.220 54 G C 0.486 175.456 174.900 0.116 0.000 1.353 54 G CA -0.115 45.078 45.100 0.155 0.000 0.872 54 G HN 0.756 nan 8.290 nan 0.000 0.557 55 I N -0.177 120.446 120.570 0.089 0.000 2.315 55 I HA -0.038 4.125 4.170 -0.013 0.000 0.251 55 I C 2.013 178.152 176.117 0.036 0.000 1.125 55 I CA 2.115 63.444 61.300 0.050 0.000 1.392 55 I CB -0.145 37.843 38.000 -0.020 0.000 1.065 55 I HN 0.409 nan 8.210 nan 0.000 0.424 56 L N 0.318 121.585 121.223 0.074 0.000 3.014 56 L HA 0.249 4.581 4.340 -0.013 0.000 0.263 56 L C -0.020 177.047 176.870 0.328 0.000 1.207 56 L CA -0.191 54.724 54.840 0.126 0.000 1.017 56 L CB 0.108 42.208 42.059 0.069 0.000 1.360 56 L HN 0.129 nan 8.230 nan 0.000 0.560 57 Q N 1.036 120.975 119.800 0.230 0.000 2.453 57 Q HA -0.175 4.157 4.340 -0.013 0.000 0.330 57 Q C -0.226 175.928 176.000 0.256 0.000 1.417 57 Q CA 0.979 56.914 55.803 0.220 0.000 0.902 57 Q CB -1.614 27.241 28.738 0.195 0.000 1.154 57 Q HN 0.504 nan 8.270 nan 0.000 0.395 58 I N 1.758 122.489 120.570 0.268 0.000 2.441 58 I HA 0.013 4.175 4.170 -0.013 0.000 0.287 58 I C 1.051 177.377 176.117 0.349 0.000 1.049 58 I CA -0.233 61.217 61.300 0.251 0.000 1.381 58 I CB 0.679 38.800 38.000 0.201 0.000 1.409 58 I HN 0.292 nan 8.210 nan 0.000 0.523 59 N N 2.916 121.863 118.700 0.412 0.000 2.492 59 N HA 0.169 4.901 4.740 -0.013 0.000 0.289 59 N C 0.487 176.206 175.510 0.348 0.000 1.133 59 N CA -0.676 52.600 53.050 0.376 0.000 0.961 59 N CB 1.401 40.069 38.487 0.303 0.000 1.186 59 N HN 0.535 nan 8.380 nan 0.000 0.493 60 S N 0.525 116.385 115.700 0.267 0.000 2.603 60 S HA -0.024 4.438 4.470 -0.013 0.000 0.220 60 S C 1.532 176.118 174.600 -0.023 0.000 0.967 60 S CA -0.114 58.176 58.200 0.150 0.000 0.920 60 S CB -0.325 63.007 63.200 0.221 0.000 0.773 60 S HN 0.719 nan 8.310 nan 0.000 0.529 61 R N -0.313 120.120 120.500 -0.112 0.000 2.100 61 R HA 0.121 4.453 4.340 -0.013 0.000 0.220 61 R C 1.298 177.209 176.300 -0.647 0.000 1.091 61 R CA 1.068 56.919 56.100 -0.416 0.000 0.986 61 R CB -0.084 29.894 30.300 -0.536 0.000 0.888 61 R HN 0.568 nan 8.270 nan 0.000 0.444 62 W N -1.662 119.432 121.300 -0.344 0.000 2.699 62 W HA 0.174 4.826 4.660 -0.014 0.000 0.265 62 W C 1.324 177.404 176.519 -0.733 0.000 1.210 62 W CA -0.406 56.496 57.345 -0.739 0.000 1.414 62 W CB -0.074 28.593 29.460 -1.322 0.000 1.043 62 W HN 0.050 nan 8.180 nan 0.000 0.599 63 W N -0.801 120.614 121.300 0.191 0.000 2.777 63 W HA 0.220 4.872 4.660 -0.013 0.000 0.260 63 W C 0.709 177.260 176.519 0.054 0.000 1.194 63 W CA 0.048 57.464 57.345 0.117 0.000 1.447 63 W CB -0.289 29.230 29.460 0.097 0.000 1.009 63 W HN -0.341 nan 8.180 nan 0.000 0.613 64 c N -0.258 118.468 118.600 0.209 0.000 2.971 64 c HA 0.656 5.219 4.570 -0.013 0.000 0.310 64 c C -0.514 173.572 174.090 -0.007 0.000 1.285 64 c CA -1.281 55.094 56.329 0.077 0.000 1.593 64 c CB 0.990 43.518 42.510 0.030 0.000 2.076 64 c HN 0.169 nan 8.230 nan 0.000 0.472 65 N N 1.138 119.808 118.700 -0.050 0.000 2.422 65 N HA 0.391 5.123 4.740 -0.013 0.000 0.266 65 N C 0.081 175.523 175.510 -0.112 0.000 1.007 65 N CA -0.091 52.919 53.050 -0.066 0.000 0.941 65 N CB 0.980 39.437 38.487 -0.050 0.000 1.115 65 N HN 0.873 nan 8.380 nan 0.000 0.492 66 D N 2.163 122.509 120.400 -0.090 0.000 2.431 66 D HA 0.193 4.826 4.640 -0.013 0.000 0.213 66 D C 1.049 177.334 176.300 -0.025 0.000 1.130 66 D CA 0.192 54.138 54.000 -0.090 0.000 0.834 66 D CB -0.381 40.402 40.800 -0.029 0.000 0.985 66 D HN 0.674 nan 8.370 nan 0.000 0.504 67 G N 2.011 110.795 108.800 -0.027 0.000 2.184 67 G HA2 -0.380 3.572 3.960 -0.013 0.000 0.264 67 G HA3 -0.380 3.572 3.960 -0.013 0.000 0.264 67 G C 0.907 175.803 174.900 -0.008 0.000 0.975 67 G CA 0.540 45.630 45.100 -0.018 0.000 0.642 67 G HN 0.669 nan 8.290 nan 0.000 0.536 68 R N -1.251 119.250 120.500 0.001 0.000 2.527 68 R HA 0.345 4.677 4.340 -0.013 0.000 0.402 68 R C -0.356 175.941 176.300 -0.005 0.000 0.933 68 R CA 0.304 56.406 56.100 0.004 0.000 1.171 68 R CB 0.025 30.338 30.300 0.022 0.000 1.612 68 R HN 0.176 nan 8.270 nan 0.000 0.546 69 T N 3.526 118.069 114.554 -0.019 0.000 2.788 69 T HA 0.398 4.740 4.350 -0.013 0.000 0.296 69 T C -2.601 172.052 174.700 -0.077 0.000 1.009 69 T CA -1.565 60.511 62.100 -0.041 0.000 0.949 69 T CB 1.825 70.668 68.868 -0.042 0.000 0.946 69 T HN 0.012 nan 8.240 nan 0.000 0.453 70 P HA 0.320 nan 4.420 nan 0.000 0.268 70 P C 1.064 178.276 177.300 -0.147 0.000 1.204 70 P CA 0.529 63.573 63.100 -0.095 0.000 0.768 70 P CB 0.416 32.071 31.700 -0.076 0.000 0.842 71 G N 1.584 110.291 108.800 -0.156 0.000 2.159 71 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.256 71 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.256 71 G C 0.497 175.216 174.900 -0.300 0.000 0.977 71 G CA 0.171 45.136 45.100 -0.225 0.000 0.652 71 G HN 0.783 nan 8.290 nan 0.000 0.531 72 S N -0.003 115.557 115.700 -0.234 0.000 2.575 72 S HA 0.334 4.796 4.470 -0.013 0.000 0.295 72 S C 1.732 176.201 174.600 -0.218 0.000 1.267 72 S CA 0.366 58.426 58.200 -0.234 0.000 1.074 72 S CB 0.455 63.573 63.200 -0.138 0.000 0.829 72 S HN 0.360 nan 8.310 nan 0.000 0.497 73 R N 3.015 123.362 120.500 -0.256 0.000 2.254 73 R HA 0.142 4.474 4.340 -0.013 0.000 0.193 73 R C 0.566 176.819 176.300 -0.078 0.000 0.929 73 R CA 0.243 56.250 56.100 -0.156 0.000 1.038 73 R CB -1.125 29.099 30.300 -0.127 0.000 1.009 73 R HN 0.870 nan 8.270 nan 0.000 0.512 74 N N 1.252 119.910 118.700 -0.071 0.000 2.714 74 N HA -0.177 4.555 4.740 -0.013 0.000 0.253 74 N C 0.362 175.901 175.510 0.048 0.000 1.024 74 N CA 0.200 53.249 53.050 -0.000 0.000 0.726 74 N CB -1.230 37.252 38.487 -0.010 0.000 0.908 74 N HN 0.242 nan 8.380 nan 0.000 0.542 75 L N -1.422 119.842 121.223 0.068 0.000 2.275 75 L HA -0.102 4.230 4.340 -0.013 0.000 0.215 75 L C 2.015 179.019 176.870 0.223 0.000 1.119 75 L CA 1.049 55.964 54.840 0.125 0.000 0.790 75 L CB -0.157 41.935 42.059 0.055 0.000 0.919 75 L HN 0.468 nan 8.230 nan 0.000 0.443 76 c N -0.100 118.666 118.600 0.276 0.000 2.618 76 c HA 0.103 4.665 4.570 -0.013 0.000 0.264 76 c C 0.960 175.114 174.090 0.106 0.000 1.334 76 c CA -0.579 55.869 56.329 0.199 0.000 1.731 76 c CB -1.395 41.239 42.510 0.208 0.000 1.852 76 c HN 0.605 nan 8.230 nan 0.000 0.566 77 N N 0.584 119.335 118.700 0.085 0.000 2.727 77 N HA -0.197 4.536 4.740 -0.013 0.000 0.251 77 N C -0.821 174.706 175.510 0.028 0.000 1.040 77 N CA 0.921 53.997 53.050 0.044 0.000 0.712 77 N CB -0.940 37.570 38.487 0.038 0.000 0.912 77 N HN 0.564 nan 8.380 nan 0.000 0.545 78 I N -0.543 120.041 120.570 0.024 0.000 2.752 78 I HA 0.436 4.598 4.170 -0.013 0.000 0.295 78 I C -2.477 173.626 176.117 -0.024 0.000 1.219 78 I CA -2.006 59.296 61.300 0.003 0.000 1.030 78 I CB 2.358 40.364 38.000 0.010 0.000 1.259 78 I HN -0.196 nan 8.210 nan 0.000 0.423 79 P HA 0.180 nan 4.420 nan 0.000 0.271 79 P C 0.428 177.645 177.300 -0.139 0.000 1.216 79 P CA -0.161 62.889 63.100 -0.084 0.000 0.776 79 P CB 0.523 32.182 31.700 -0.068 0.000 0.881 80 c N 1.165 119.605 118.600 -0.267 0.000 2.422 80 c HA -0.133 4.429 4.570 -0.013 0.000 0.279 80 c C 2.720 176.576 174.090 -0.390 0.000 1.305 80 c CA 1.751 57.782 56.329 -0.497 0.000 1.757 80 c CB -1.808 39.948 42.510 -1.257 0.000 1.962 80 c HN 0.685 nan 8.230 nan 0.000 0.499 81 S N 1.843 117.392 115.700 -0.253 0.000 2.442 81 S HA -0.080 4.382 4.470 -0.013 0.000 0.236 81 S C 1.877 176.459 174.600 -0.031 0.000 1.007 81 S CA 1.254 59.401 58.200 -0.088 0.000 0.965 81 S CB -0.465 62.708 63.200 -0.044 0.000 0.773 81 S HN 0.640 nan 8.310 nan 0.000 0.504 82 A N 1.754 124.547 122.820 -0.045 0.000 2.070 82 A HA 0.224 4.537 4.320 -0.013 0.000 0.220 82 A C 2.073 179.659 177.584 0.004 0.000 1.159 82 A CA 0.987 53.015 52.037 -0.015 0.000 0.656 82 A CB -0.708 18.279 19.000 -0.022 0.000 0.800 82 A HN 0.604 nan 8.150 nan 0.000 0.453 83 L N -0.826 120.402 121.223 0.009 0.000 2.599 83 L HA 0.103 4.435 4.340 -0.013 0.000 0.230 83 L C 1.371 178.297 176.870 0.093 0.000 1.141 83 L CA 0.102 54.972 54.840 0.051 0.000 0.877 83 L CB -0.214 41.891 42.059 0.078 0.000 1.009 83 L HN 0.337 nan 8.230 nan 0.000 0.447 84 L N -1.575 119.703 121.223 0.093 0.000 2.585 84 L HA 0.138 4.471 4.340 -0.013 0.000 0.226 84 L C 1.396 178.322 176.870 0.093 0.000 1.113 84 L CA -0.136 54.772 54.840 0.113 0.000 0.876 84 L CB 0.167 42.302 42.059 0.128 0.000 1.072 84 L HN 0.092 nan 8.230 nan 0.000 0.468 85 S N 0.158 115.902 115.700 0.073 0.000 2.573 85 S HA -0.042 4.421 4.470 -0.013 0.000 0.277 85 S C 1.601 176.261 174.600 0.100 0.000 1.346 85 S CA 0.240 58.481 58.200 0.068 0.000 1.034 85 S CB 1.000 64.229 63.200 0.048 0.000 0.879 85 S HN 0.413 nan 8.310 nan 0.000 0.528 86 S N 2.034 117.784 115.700 0.084 0.000 2.442 86 S HA -0.115 4.347 4.470 -0.013 0.000 0.236 86 S C 0.472 175.169 174.600 0.162 0.000 1.007 86 S CA 0.848 59.108 58.200 0.100 0.000 0.965 86 S CB -0.401 62.806 63.200 0.012 0.000 0.773 86 S HN 0.806 nan 8.310 nan 0.000 0.504 87 D N 1.948 122.418 120.400 0.117 0.000 2.339 87 D HA 0.169 4.802 4.640 -0.013 0.000 0.241 87 D C 1.012 177.365 176.300 0.089 0.000 1.183 87 D CA -0.673 53.398 54.000 0.119 0.000 0.859 87 D CB 0.574 41.417 40.800 0.072 0.000 1.067 87 D HN 0.488 nan 8.370 nan 0.000 0.484 88 I N 0.926 121.551 120.570 0.092 0.000 3.564 88 I HA -0.007 4.155 4.170 -0.013 0.000 0.294 88 I C 1.101 177.087 176.117 -0.218 0.000 1.289 88 I CA -0.154 61.117 61.300 -0.049 0.000 1.325 88 I CB -0.208 37.715 38.000 -0.127 0.000 1.039 88 I HN 0.096 nan 8.210 nan 0.000 0.474 89 T N 1.956 116.375 114.554 -0.226 0.000 2.635 89 T HA -0.219 4.123 4.350 -0.013 0.000 0.267 89 T C 2.147 176.676 174.700 -0.285 0.000 1.040 89 T CA 2.157 64.010 62.100 -0.411 0.000 1.156 89 T CB -0.290 68.490 68.868 -0.146 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.430 90 A N 1.079 123.811 122.820 -0.147 0.000 1.933 90 A HA -0.070 4.242 4.320 -0.013 0.000 0.218 90 A C 2.635 180.153 177.584 -0.110 0.000 1.175 90 A CA 1.896 53.872 52.037 -0.102 0.000 0.628 90 A CB -0.834 18.137 19.000 -0.048 0.000 0.814 90 A HN 0.434 nan 8.150 nan 0.000 0.444 91 S N -0.481 115.153 115.700 -0.110 0.000 2.368 91 S HA -0.125 4.337 4.470 -0.013 0.000 0.225 91 S C 1.903 176.400 174.600 -0.171 0.000 1.030 91 S CA 1.445 59.590 58.200 -0.092 0.000 0.999 91 S CB -0.403 62.759 63.200 -0.064 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.557 122.297 119.914 -0.289 0.000 2.358 92 V HA -0.206 3.906 4.120 -0.013 0.000 0.246 92 V C 1.874 177.755 176.094 -0.356 0.000 1.047 92 V CA 1.723 63.784 62.300 -0.398 0.000 1.035 92 V CB -0.954 30.542 31.823 -0.544 0.000 0.658 92 V HN 0.504 nan 8.190 nan 0.000 0.452 93 N N -0.852 117.677 118.700 -0.285 0.000 2.120 93 N HA -0.231 4.501 4.740 -0.013 0.000 0.188 93 N C 1.921 177.339 175.510 -0.153 0.000 1.024 93 N CA 1.599 54.525 53.050 -0.207 0.000 0.852 93 N CB -0.296 38.106 38.487 -0.142 0.000 1.003 93 N HN 0.523 nan 8.380 nan 0.000 0.424 94 c N 0.809 119.336 118.600 -0.121 0.000 2.466 94 c HA 0.140 4.702 4.570 -0.013 0.000 0.278 94 c C 2.883 176.882 174.090 -0.153 0.000 1.288 94 c CA 0.778 57.051 56.329 -0.092 0.000 1.722 94 c CB -1.166 41.323 42.510 -0.035 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.462 123.217 122.820 -0.108 0.000 1.940 95 A HA -0.218 4.095 4.320 -0.013 0.000 0.219 95 A C 2.194 179.767 177.584 -0.018 0.000 1.176 95 A CA 1.958 54.019 52.037 0.039 0.000 0.631 95 A CB -0.609 18.386 19.000 -0.007 0.000 0.814 95 A HN 0.772 nan 8.150 nan 0.000 0.446 96 K N -0.506 119.757 120.400 -0.230 0.000 2.057 96 K HA -0.179 4.133 4.320 -0.013 0.000 0.207 96 K C 2.214 178.834 176.600 0.033 0.000 1.049 96 K CA 1.697 57.833 56.287 -0.252 0.000 0.931 96 K CB -0.143 32.041 32.500 -0.527 0.000 0.714 96 K HN 0.546 nan 8.250 nan 0.000 0.440 97 K N 1.288 121.664 120.400 -0.039 0.000 2.025 97 K HA -0.109 4.203 4.320 -0.013 0.000 0.207 97 K C 2.028 178.559 176.600 -0.114 0.000 1.049 97 K CA 1.142 57.423 56.287 -0.010 0.000 0.933 97 K CB -0.055 32.455 32.500 0.017 0.000 0.714 97 K HN 0.018 nan 8.250 nan 0.000 0.438 98 I N 0.489 120.826 120.570 -0.389 0.000 2.163 98 I HA -0.271 3.892 4.170 -0.013 0.000 0.243 98 I C 2.290 178.264 176.117 -0.238 0.000 1.085 98 I CA 1.048 61.931 61.300 -0.695 0.000 1.347 98 I CB -0.248 37.100 38.000 -1.085 0.000 1.044 98 I HN 0.072 nan 8.210 nan 0.000 0.408 99 V N -0.171 119.774 119.914 0.053 0.000 2.913 99 V HA -0.180 3.933 4.120 -0.013 0.000 0.260 99 V C 2.191 178.376 176.094 0.152 0.000 1.098 99 V CA 1.921 64.327 62.300 0.177 0.000 1.121 99 V CB -0.104 31.964 31.823 0.408 0.000 0.714 99 V HN 0.377 nan 8.190 nan 0.000 0.487 100 S N -0.408 115.380 115.700 0.147 0.000 2.561 100 S HA -0.001 4.462 4.470 -0.013 0.000 0.225 100 S C 0.768 175.414 174.600 0.076 0.000 0.977 100 S CA 0.214 58.488 58.200 0.124 0.000 0.926 100 S CB -0.206 63.080 63.200 0.143 0.000 0.769 100 S HN 0.746 nan 8.310 nan 0.000 0.533 101 D N 0.775 121.207 120.400 0.054 0.000 2.414 101 D HA 0.300 4.932 4.640 -0.013 0.000 0.251 101 D C 1.618 177.933 176.300 0.026 0.000 1.252 101 D CA 0.406 54.434 54.000 0.047 0.000 0.999 101 D CB 0.401 41.242 40.800 0.069 0.000 1.093 101 D HN 0.076 nan 8.370 nan 0.000 0.515 102 G N 0.076 108.882 108.800 0.010 0.000 2.442 102 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.219 102 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.219 102 G C 1.170 176.083 174.900 0.021 0.000 1.141 102 G CA 0.620 45.727 45.100 0.011 0.000 0.763 102 G HN 0.612 nan 8.290 nan 0.000 0.554 103 N N 0.140 118.844 118.700 0.007 0.000 2.398 103 N HA 0.309 5.041 4.740 -0.013 0.000 0.188 103 N C 1.571 177.101 175.510 0.033 0.000 1.122 103 N CA 0.245 53.307 53.050 0.020 0.000 0.866 103 N CB 0.421 38.904 38.487 -0.007 0.000 0.970 103 N HN 0.440 nan 8.380 nan 0.000 0.462 104 G N 1.833 110.651 108.800 0.030 0.000 2.614 104 G HA2 -0.401 3.551 3.960 -0.013 0.000 0.303 104 G HA3 -0.401 3.551 3.960 -0.013 0.000 0.303 104 G C 0.773 175.573 174.900 -0.167 0.000 1.270 104 G CA 0.415 45.525 45.100 0.017 0.000 0.988 104 G HN 0.192 nan 8.290 nan 0.000 0.551 105 M N 1.617 120.886 119.600 -0.552 0.000 2.630 105 M HA 0.017 4.489 4.480 -0.013 0.000 0.254 105 M C 2.072 178.275 176.300 -0.162 0.000 1.092 105 M CA 0.690 55.529 55.300 -0.769 0.000 1.087 105 M CB -0.388 30.800 32.600 -2.353 0.000 1.453 105 M HN 0.478 nan 8.290 nan 0.000 0.509 106 N N 1.050 119.796 118.700 0.078 0.000 2.443 106 N HA -0.088 4.645 4.740 -0.013 0.000 0.184 106 N C 1.628 177.215 175.510 0.128 0.000 1.037 106 N CA 1.127 54.344 53.050 0.278 0.000 0.896 106 N CB -0.046 38.579 38.487 0.230 0.000 0.959 106 N HN 0.352 nan 8.380 nan 0.000 0.442 107 A N 0.548 123.344 122.820 -0.039 0.000 2.019 107 A HA -0.114 4.199 4.320 -0.013 0.000 0.219 107 A C 0.726 178.159 177.584 -0.251 0.000 1.164 107 A CA 0.540 52.441 52.037 -0.227 0.000 0.644 107 A CB -0.259 18.422 19.000 -0.532 0.000 0.805 107 A HN 0.298 nan 8.150 nan 0.000 0.449 108 W N 0.392 121.696 121.300 0.007 0.000 2.357 108 W HA 0.358 5.010 4.660 -0.013 0.000 0.317 108 W C 0.674 177.267 176.519 0.123 0.000 1.101 108 W CA -0.774 56.602 57.345 0.052 0.000 1.380 108 W CB 0.872 30.337 29.460 0.009 0.000 1.266 108 W HN 0.000 nan 8.180 nan 0.000 0.419 109 V N 3.826 123.878 119.914 0.230 0.000 2.392 109 V HA -0.329 3.783 4.120 -0.013 0.000 0.249 109 V C 2.258 178.436 176.094 0.141 0.000 1.059 109 V CA 2.600 64.993 62.300 0.155 0.000 1.051 109 V CB -0.928 30.951 31.823 0.094 0.000 0.658 109 V HN 0.684 nan 8.190 nan 0.000 0.455 110 A N -1.064 121.861 122.820 0.174 0.000 1.898 110 A HA -0.256 4.057 4.320 -0.013 0.000 0.216 110 A C 1.936 179.585 177.584 0.108 0.000 1.181 110 A CA 1.706 53.809 52.037 0.110 0.000 0.620 110 A CB -0.843 18.248 19.000 0.152 0.000 0.819 110 A HN 0.720 nan 8.150 nan 0.000 0.442 111 W N 0.708 122.035 121.300 0.044 0.000 2.333 111 W HA -0.218 4.434 4.660 -0.014 0.000 0.316 111 W C 2.432 178.948 176.519 -0.006 0.000 1.215 111 W CA 2.269 59.605 57.345 -0.014 0.000 1.278 111 W CB -0.239 29.175 29.460 -0.077 0.000 1.154 111 W HN 0.297 nan 8.180 nan 0.000 0.486 112 R N 0.085 120.641 120.500 0.094 0.000 2.091 112 R HA -0.196 4.137 4.340 -0.013 0.000 0.238 112 R C 1.765 177.919 176.300 -0.244 0.000 1.136 112 R CA 1.993 58.017 56.100 -0.127 0.000 0.959 112 R CB -0.579 29.790 30.300 0.114 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.437 113 N N -0.282 118.326 118.700 -0.153 0.000 2.424 113 N HA -0.002 4.731 4.740 -0.013 0.000 0.178 113 N C 0.919 176.290 175.510 -0.232 0.000 1.060 113 N CA 0.755 53.708 53.050 -0.162 0.000 0.901 113 N CB 0.375 38.801 38.487 -0.102 0.000 0.979 113 N HN 0.284 nan 8.380 nan 0.000 0.451 114 R N -1.671 118.653 120.500 -0.294 0.000 2.513 114 R HA 0.311 4.644 4.340 -0.013 0.000 0.245 114 R C 1.018 177.149 176.300 -0.282 0.000 0.908 114 R CA 0.090 55.968 56.100 -0.370 0.000 1.023 114 R CB 0.489 30.404 30.300 -0.642 0.000 1.338 114 R HN 0.123 nan 8.270 nan 0.000 0.575 115 c N 0.661 119.041 118.600 -0.366 0.000 2.378 115 c HA 0.192 4.754 4.570 -0.013 0.000 0.389 115 c C 1.058 174.832 174.090 -0.527 0.000 1.394 115 c CA -0.441 55.675 56.329 -0.354 0.000 2.275 115 c CB 0.039 42.335 42.510 -0.357 0.000 2.567 115 c HN 0.248 nan 8.230 nan 0.000 0.556 116 K N 1.232 121.013 120.400 -1.031 0.000 2.491 116 K HA 0.293 4.605 4.320 -0.013 0.000 0.279 116 K C 1.140 177.519 176.600 -0.369 0.000 1.026 116 K CA 1.268 57.007 56.287 -0.914 0.000 1.070 116 K CB -0.192 31.616 32.500 -1.153 0.000 0.887 116 K HN 0.667 nan 8.250 nan 0.000 0.481 117 G N 2.411 111.102 108.800 -0.181 0.000 2.179 117 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.260 117 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.260 117 G C 0.173 175.043 174.900 -0.051 0.000 0.977 117 G CA 0.659 45.706 45.100 -0.087 0.000 0.641 117 G HN 0.860 nan 8.290 nan 0.000 0.533 118 T N -2.196 112.332 114.554 -0.044 0.000 2.936 118 T HA 0.550 4.892 4.350 -0.013 0.000 0.282 118 T C -0.129 174.608 174.700 0.062 0.000 1.003 118 T CA 0.236 62.344 62.100 0.013 0.000 1.005 118 T CB 2.030 70.921 68.868 0.038 0.000 1.097 118 T HN 0.087 nan 8.240 nan 0.000 0.532 119 D N 1.329 121.771 120.400 0.071 0.000 2.489 119 D HA 0.096 4.728 4.640 -0.013 0.000 0.237 119 D C 1.546 177.931 176.300 0.142 0.000 1.212 119 D CA -0.344 53.704 54.000 0.079 0.000 1.058 119 D CB -0.293 40.530 40.800 0.038 0.000 1.098 119 D HN 0.522 nan 8.370 nan 0.000 0.509 120 V N 1.210 121.243 119.914 0.198 0.000 2.970 120 V HA -0.123 3.990 4.120 -0.013 0.000 0.260 120 V C 1.870 178.135 176.094 0.286 0.000 1.100 120 V CA 0.714 63.217 62.300 0.338 0.000 1.122 120 V CB -0.333 31.676 31.823 0.310 0.000 0.721 120 V HN 0.322 nan 8.190 nan 0.000 0.483 121 Q N 1.175 121.073 119.800 0.163 0.000 2.234 121 Q HA -0.121 4.211 4.340 -0.013 0.000 0.206 121 Q C 2.467 178.505 176.000 0.062 0.000 0.980 121 Q CA 1.946 57.817 55.803 0.114 0.000 0.869 121 Q CB -0.566 28.215 28.738 0.071 0.000 0.912 121 Q HN 0.794 nan 8.270 nan 0.000 0.436 122 A N -0.369 122.445 122.820 -0.009 0.000 1.986 122 A HA -0.184 4.128 4.320 -0.013 0.000 0.220 122 A C 1.616 179.039 177.584 -0.269 0.000 1.171 122 A CA 1.147 53.075 52.037 -0.181 0.000 0.640 122 A CB -1.008 17.808 19.000 -0.307 0.000 0.811 122 A HN 0.484 nan 8.150 nan 0.000 0.451 123 W N -0.006 121.341 121.300 0.078 0.000 2.699 123 W HA 0.131 4.782 4.660 -0.015 0.000 0.249 123 W C 1.514 178.075 176.519 0.069 0.000 1.280 123 W CA 0.730 58.128 57.345 0.089 0.000 1.345 123 W CB -0.093 29.435 29.460 0.113 0.000 1.128 123 W HN 0.491 nan 8.180 nan 0.000 0.642 124 I N -1.506 119.173 120.570 0.182 0.000 3.927 124 I HA 0.317 4.480 4.170 -0.013 0.000 0.332 124 I C 1.037 177.184 176.117 0.050 0.000 1.485 124 I CA -0.678 60.692 61.300 0.116 0.000 1.131 124 I CB -0.454 37.616 38.000 0.118 0.000 1.092 124 I HN -0.278 nan 8.210 nan 0.000 0.410 125 R N 2.350 122.856 120.500 0.011 0.000 2.504 125 R HA 0.162 4.494 4.340 -0.013 0.000 0.291 125 R C 1.257 177.555 176.300 -0.005 0.000 0.974 125 R CA 1.582 57.673 56.100 -0.015 0.000 1.077 125 R CB 0.135 30.399 30.300 -0.061 0.000 0.926 125 R HN 0.646 nan 8.270 nan 0.000 0.407 126 G N 2.847 111.647 108.800 -0.002 0.000 2.234 126 G HA2 -0.311 3.641 3.960 -0.013 0.000 0.260 126 G HA3 -0.311 3.641 3.960 -0.013 0.000 0.260 126 G C 0.053 174.957 174.900 0.006 0.000 0.987 126 G CA 0.174 45.274 45.100 -0.000 0.000 0.625 126 G HN 0.698 nan 8.290 nan 0.000 0.532 127 c N 0.754 119.361 118.600 0.013 0.000 2.452 127 c HA 0.753 5.315 4.570 -0.013 0.000 0.379 127 c C 0.786 174.883 174.090 0.012 0.000 1.275 127 c CA -0.688 55.649 56.329 0.013 0.000 2.056 127 c CB 1.049 43.572 42.510 0.021 0.000 2.506 127 c HN 0.574 nan 8.230 nan 0.000 0.560 128 R N 2.774 123.278 120.500 0.007 0.000 2.246 128 R HA 0.793 5.125 4.340 -0.013 0.000 0.332 128 R C -1.104 175.198 176.300 0.004 0.000 0.974 128 R CA 0.034 56.137 56.100 0.005 0.000 0.837 128 R CB -0.187 30.114 30.300 0.001 0.000 1.145 128 R HN 0.815 nan 8.270 nan 0.000 0.467 129 L N 0.000 121.227 121.223 0.006 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.068 42.059 0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502