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 2qgf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDA IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 T N -0.835 113.757 114.554 0.062 0.000 2.831 2 T HA 0.020 4.370 4.350 -0.000 0.000 0.291 2 T C 0.015 174.786 174.700 0.118 0.000 0.981 2 T CA 0.200 62.347 62.100 0.077 0.000 1.174 2 T CB -0.157 68.747 68.868 0.059 0.000 0.929 2 T HN 0.624 nan 8.240 nan 0.000 0.532 3 H N 3.020 122.099 119.070 0.015 0.000 2.970 3 H HA 0.074 4.630 4.556 -0.000 0.000 0.226 3 H C -0.102 175.235 175.328 0.015 0.000 1.909 3 H CA -0.764 55.292 56.048 0.014 0.000 1.388 3 H CB -0.278 29.491 29.762 0.012 0.000 1.773 3 H HN 0.674 nan 8.280 nan 0.000 0.559 4 D N 2.264 122.628 120.400 -0.061 0.000 2.383 4 D HA -0.075 4.565 4.640 -0.000 0.000 0.275 4 D C 0.477 176.653 176.300 -0.207 0.000 1.344 4 D CA 0.497 54.439 54.000 -0.097 0.000 0.984 4 D CB 0.142 40.921 40.800 -0.035 0.000 1.104 4 D HN 0.606 nan 8.370 nan 0.000 0.524 5 N N 2.751 121.306 118.700 -0.242 0.000 2.349 5 N HA 0.123 4.863 4.740 -0.000 0.000 0.216 5 N C 0.913 176.354 175.510 -0.115 0.000 1.025 5 N CA 0.670 53.575 53.050 -0.241 0.000 1.074 5 N CB 0.550 38.893 38.487 -0.239 0.000 1.323 5 N HN 0.197 nan 8.380 nan 0.000 0.560 6 K N -0.951 119.403 120.400 -0.077 0.000 2.644 6 K HA 0.275 4.595 4.320 -0.000 0.000 0.231 6 K C 1.373 177.955 176.600 -0.029 0.000 1.493 6 K CA -0.363 55.898 56.287 -0.044 0.000 0.836 6 K CB -0.259 32.221 32.500 -0.033 0.000 1.853 6 K HN -0.104 nan 8.250 nan 0.000 0.390 7 L N 1.886 123.095 121.223 -0.022 0.000 1.921 7 L HA -0.056 4.284 4.340 -0.000 0.000 0.219 7 L C 0.805 177.670 176.870 -0.008 0.000 1.081 7 L CA 1.966 56.799 54.840 -0.012 0.000 0.771 7 L CB -1.228 40.827 42.059 -0.006 0.000 0.888 7 L HN 0.362 nan 8.230 nan 0.000 0.433 8 Q N -2.253 117.544 119.800 -0.005 0.000 2.587 8 Q HA 0.738 5.077 4.340 -0.000 0.000 0.293 8 Q C -1.382 174.620 176.000 0.005 0.000 1.083 8 Q CA -0.601 55.204 55.803 0.003 0.000 0.792 8 Q CB 3.032 31.776 28.738 0.010 0.000 1.484 8 Q HN 0.002 nan 8.270 nan 0.000 0.446 9 V N 0.230 120.154 119.914 0.017 0.000 3.147 9 V HA 0.320 4.440 4.120 -0.000 0.000 0.299 9 V C -1.042 175.075 176.094 0.038 0.000 1.302 9 V CA -1.029 61.288 62.300 0.028 0.000 1.015 9 V CB 2.028 33.866 31.823 0.026 0.000 1.086 9 V HN 0.859 nan 8.190 nan 0.000 0.437 10 E N 2.395 122.619 120.200 0.040 0.000 2.239 10 E HA 0.916 5.265 4.350 -0.000 0.000 0.261 10 E C -0.590 176.029 176.600 0.032 0.000 1.016 10 E CA -0.928 55.493 56.400 0.036 0.000 0.882 10 E CB 2.406 32.120 29.700 0.024 0.000 1.190 10 E HN 1.292 nan 8.360 nan 0.000 0.415 11 A N 1.025 123.853 122.820 0.013 0.000 2.577 11 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 11 A C -0.588 176.915 177.584 -0.135 0.000 1.060 11 A CA -0.808 51.208 52.037 -0.036 0.000 0.697 11 A CB 0.484 19.496 19.000 0.020 0.000 1.281 11 A HN 0.711 nan 8.150 nan 0.000 0.402 12 I N -0.740 119.709 120.570 -0.201 0.000 2.664 12 I HA 0.657 4.827 4.170 -0.000 0.000 0.308 12 I C 0.848 176.666 176.117 -0.500 0.000 0.984 12 I CA -0.906 60.245 61.300 -0.249 0.000 1.213 12 I CB 1.100 39.002 38.000 -0.163 0.000 1.379 12 I HN 0.549 nan 8.210 nan 0.000 0.501 13 K N 2.398 122.530 120.400 -0.448 0.000 2.002 13 K HA -0.033 4.286 4.320 -0.000 0.000 0.209 13 K C 0.056 176.471 176.600 -0.309 0.000 1.048 13 K CA 1.686 57.655 56.287 -0.530 0.000 0.930 13 K CB -0.218 32.197 32.500 -0.142 0.000 0.714 13 K HN 0.831 nan 8.250 nan 0.000 0.438 14 R N -2.410 118.000 120.500 -0.149 0.000 2.634 14 R HA 0.650 4.990 4.340 -0.000 0.000 0.263 14 R C -0.336 175.915 176.300 -0.082 0.000 1.060 14 R CA -0.543 55.555 56.100 -0.004 0.000 0.898 14 R CB 1.469 31.843 30.300 0.123 0.000 1.253 14 R HN 0.201 nan 8.270 nan 0.000 0.461 15 G N 0.523 109.319 108.800 -0.007 0.000 2.368 15 G HA2 0.260 4.220 3.960 -0.000 0.000 0.269 15 G HA3 0.260 4.220 3.960 -0.000 0.000 0.269 15 G C -1.460 173.445 174.900 0.008 0.000 1.291 15 G CA -0.527 44.387 45.100 -0.309 0.000 0.903 15 G HN 0.613 nan 8.290 nan 0.000 0.483 16 T N -0.178 114.339 114.554 -0.062 0.000 2.888 16 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 16 T C -0.679 174.023 174.700 0.002 0.000 1.017 16 T CA -0.351 61.775 62.100 0.044 0.000 1.022 16 T CB 1.841 70.730 68.868 0.035 0.000 1.013 16 T HN 0.810 nan 8.240 nan 0.000 0.465 17 V N 3.623 123.549 119.914 0.020 0.000 2.525 17 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 17 V C -0.630 175.467 176.094 0.006 0.000 1.034 17 V CA -0.770 61.533 62.300 0.005 0.000 0.863 17 V CB 1.582 33.412 31.823 0.011 0.000 0.999 17 V HN 0.765 nan 8.190 nan 0.000 0.423 18 I N 4.210 124.778 120.570 -0.003 0.000 2.354 18 I HA 0.468 4.637 4.170 -0.000 0.000 0.286 18 I C -0.496 175.621 176.117 -0.000 0.000 1.007 18 I CA -0.112 61.185 61.300 -0.004 0.000 1.167 18 I CB 1.331 39.322 38.000 -0.015 0.000 1.320 18 I HN 0.492 nan 8.210 nan 0.000 0.458 19 D N 4.770 125.172 120.400 0.003 0.000 2.299 19 D HA 0.641 5.281 4.640 -0.000 0.000 0.243 19 D C 0.342 176.645 176.300 0.004 0.000 0.982 19 D CA 0.007 54.009 54.000 0.003 0.000 0.924 19 D CB 2.141 42.944 40.800 0.007 0.000 1.238 19 D HN 0.672 nan 8.370 nan 0.000 0.484 20 A N 1.720 124.541 122.820 0.002 0.000 2.996 20 A HA -0.196 4.123 4.320 -0.000 0.000 0.257 20 A C 0.206 177.798 177.584 0.013 0.000 1.394 20 A CA 0.458 52.498 52.037 0.005 0.000 0.820 20 A CB -2.477 16.528 19.000 0.008 0.000 1.054 20 A HN 0.458 nan 8.150 nan 0.000 0.619 21 I N 1.648 122.227 120.570 0.015 0.000 2.471 21 I HA 0.245 4.414 4.170 -0.000 0.000 0.286 21 I C -1.438 174.697 176.117 0.030 0.000 1.079 21 I CA -1.943 59.375 61.300 0.029 0.000 1.398 21 I CB 0.726 38.745 38.000 0.032 0.000 1.403 21 I HN 0.190 nan 8.210 nan 0.000 0.530 22 P HA 0.030 nan 4.420 nan 0.000 0.269 22 P C -0.391 176.933 177.300 0.040 0.000 1.209 22 P CA -0.311 62.811 63.100 0.038 0.000 0.776 22 P CB 0.582 32.311 31.700 0.048 0.000 0.876 23 A N 2.993 125.830 122.820 0.028 0.000 2.561 23 A HA -0.021 4.299 4.320 -0.000 0.000 0.234 23 A C 1.094 178.701 177.584 0.039 0.000 1.055 23 A CA 0.423 52.475 52.037 0.026 0.000 0.756 23 A CB -0.523 18.485 19.000 0.014 0.000 0.986 23 A HN 0.663 nan 8.150 nan 0.000 0.505 24 Q N -0.752 119.073 119.800 0.042 0.000 2.324 24 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 24 Q C 0.806 176.857 176.000 0.085 0.000 0.645 24 Q CA 1.640 57.476 55.803 0.055 0.000 1.377 24 Q CB -1.461 27.302 28.738 0.041 0.000 1.486 24 Q HN 0.801 nan 8.270 nan 0.000 0.796 25 I N -1.425 119.196 120.570 0.085 0.000 3.526 25 I HA 0.046 4.216 4.170 -0.000 0.000 0.294 25 I C 2.329 178.498 176.117 0.086 0.000 1.229 25 I CA 1.354 62.711 61.300 0.096 0.000 1.408 25 I CB -1.147 36.922 38.000 0.114 0.000 1.127 25 I HN 0.205 nan 8.210 nan 0.000 0.439 26 G N 1.575 110.428 108.800 0.089 0.000 2.586 26 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 26 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 26 G C 1.678 176.643 174.900 0.108 0.000 1.216 26 G CA 1.026 46.178 45.100 0.086 0.000 0.786 26 G HN 0.318 nan 8.290 nan 0.000 0.583 27 F N 1.977 121.922 119.950 -0.008 0.000 2.126 27 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 27 F C 2.750 178.532 175.800 -0.030 0.000 1.096 27 F CA 2.078 60.068 58.000 -0.016 0.000 1.255 27 F CB -0.130 38.859 39.000 -0.017 0.000 0.997 27 F HN 0.086 nan 8.300 nan 0.000 0.479 28 K N 0.362 120.766 120.400 0.007 0.000 2.020 28 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 28 K C 2.116 178.572 176.600 -0.241 0.000 1.050 28 K CA 2.102 58.297 56.287 -0.152 0.000 0.929 28 K CB -0.724 31.723 32.500 -0.089 0.000 0.714 28 K HN 0.353 nan 8.250 nan 0.000 0.443 29 L N 1.151 122.308 121.223 -0.109 0.000 2.043 29 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 29 L C 2.488 179.376 176.870 0.030 0.000 1.075 29 L CA 1.258 56.134 54.840 0.061 0.000 0.752 29 L CB -0.703 41.404 42.059 0.081 0.000 0.891 29 L HN 0.223 nan 8.230 nan 0.000 0.432 30 L N -0.853 120.305 121.223 -0.109 0.000 2.083 30 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 30 L C 2.706 179.427 176.870 -0.248 0.000 1.083 30 L CA 1.233 55.982 54.840 -0.151 0.000 0.752 30 L CB -0.560 41.385 42.059 -0.190 0.000 0.899 30 L HN 0.270 nan 8.230 nan 0.000 0.433 31 S N 0.059 115.499 115.700 -0.434 0.000 2.345 31 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 31 S C 1.993 176.403 174.600 -0.316 0.000 1.031 31 S CA 0.904 58.845 58.200 -0.432 0.000 0.984 31 S CB -0.298 62.566 63.200 -0.560 0.000 0.874 31 S HN 0.257 nan 8.310 nan 0.000 0.451 32 L N -0.090 120.899 121.223 -0.390 0.000 1.994 32 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 32 L C 1.656 178.146 176.870 -0.635 0.000 1.071 32 L CA 1.555 56.048 54.840 -0.578 0.000 0.745 32 L CB -0.414 41.090 42.059 -0.924 0.000 0.892 32 L HN 0.303 nan 8.230 nan 0.000 0.431 33 F N -0.440 119.423 119.950 -0.145 0.000 2.732 33 F HA 0.103 4.630 4.527 -0.000 0.000 0.303 33 F C 0.809 176.561 175.800 -0.081 0.000 1.110 33 F CA -0.225 57.721 58.000 -0.090 0.000 1.355 33 F CB -0.276 38.679 39.000 -0.076 0.000 1.081 33 F HN -0.086 nan 8.300 nan 0.000 0.565 34 K N 0.720 121.102 120.400 -0.031 0.000 3.278 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.270 34 K C 0.676 177.275 176.600 -0.003 0.000 0.955 34 K CA 0.062 56.326 56.287 -0.038 0.000 0.723 34 K CB -1.820 30.658 32.500 -0.037 0.000 1.382 34 K HN 0.448 nan 8.250 nan 0.000 0.461 35 L N -0.221 121.005 121.223 0.005 0.000 2.313 35 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 35 L C 2.444 179.302 176.870 -0.020 0.000 1.119 35 L CA 1.655 56.496 54.840 0.002 0.000 0.809 35 L CB -0.332 41.730 42.059 0.004 0.000 0.933 35 L HN 0.479 nan 8.230 nan 0.000 0.449 36 T N -3.848 110.687 114.554 -0.032 0.000 3.160 36 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 36 T C 0.803 175.489 174.700 -0.023 0.000 1.147 36 T CA 0.130 62.213 62.100 -0.028 0.000 1.064 36 T CB -0.263 68.585 68.868 -0.032 0.000 0.949 36 T HN 0.317 nan 8.240 nan 0.000 0.526 37 E N 2.805 122.992 120.200 -0.022 0.000 2.232 37 E HA 0.252 4.602 4.350 -0.000 0.000 0.296 37 E C 0.026 176.616 176.600 -0.016 0.000 1.372 37 E CA -0.326 56.064 56.400 -0.018 0.000 1.527 37 E CB -0.013 29.677 29.700 -0.017 0.000 1.424 37 E HN 0.690 nan 8.360 nan 0.000 0.485 38 T N -2.432 112.111 114.554 -0.019 0.000 2.816 38 T HA 0.139 4.488 4.350 -0.000 0.000 0.299 38 T C 0.241 174.928 174.700 -0.021 0.000 1.230 38 T CA -0.956 61.130 62.100 -0.022 0.000 1.007 38 T CB 1.635 70.484 68.868 -0.032 0.000 1.289 38 T HN 0.067 nan 8.240 nan 0.000 0.508 39 D N -0.540 119.847 120.400 -0.023 0.000 2.340 39 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 39 D C 0.037 176.321 176.300 -0.027 0.000 1.081 39 D CA -0.213 53.774 54.000 -0.020 0.000 0.842 39 D CB 0.205 40.995 40.800 -0.017 0.000 0.934 39 D HN 0.333 nan 8.370 nan 0.000 0.511 40 Q N 1.208 120.986 119.800 -0.036 0.000 2.306 40 Q HA 0.137 4.476 4.340 -0.000 0.000 0.241 40 Q C 0.333 176.308 176.000 -0.042 0.000 0.948 40 Q CA -0.324 55.450 55.803 -0.048 0.000 0.886 40 Q CB 1.647 30.344 28.738 -0.068 0.000 1.227 40 Q HN 0.269 nan 8.270 nan 0.000 0.457 41 R N 2.818 123.291 120.500 -0.045 0.000 2.343 41 R HA 0.226 4.565 4.340 -0.000 0.000 0.326 41 R C -0.680 175.595 176.300 -0.041 0.000 1.055 41 R CA 0.071 56.149 56.100 -0.036 0.000 0.961 41 R CB -0.250 30.028 30.300 -0.036 0.000 0.978 41 R HN 0.509 nan 8.270 nan 0.000 0.443 42 I N 3.520 124.072 120.570 -0.029 0.000 2.412 42 I HA 0.249 4.418 4.170 -0.000 0.000 0.296 42 I C -0.180 175.928 176.117 -0.016 0.000 0.987 42 I CA -0.775 60.508 61.300 -0.027 0.000 1.180 42 I CB 2.317 40.304 38.000 -0.021 0.000 1.340 42 I HN 0.535 nan 8.210 nan 0.000 0.455 43 T N 6.656 121.201 114.554 -0.015 0.000 2.809 43 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 43 T C -0.436 174.266 174.700 0.003 0.000 0.992 43 T CA -0.312 61.785 62.100 -0.005 0.000 0.957 43 T CB 1.080 69.944 68.868 -0.007 0.000 0.942 43 T HN 0.161 nan 8.240 nan 0.000 0.439 44 I N 2.200 122.778 120.570 0.014 0.000 2.493 44 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 44 I C 0.639 176.768 176.117 0.020 0.000 0.998 44 I CA -0.431 60.882 61.300 0.022 0.000 1.137 44 I CB 1.983 40.008 38.000 0.042 0.000 1.310 44 I HN 0.735 nan 8.210 nan 0.000 0.445 45 G N 6.389 115.198 108.800 0.015 0.000 2.782 45 G HA2 0.699 4.659 3.960 -0.000 0.000 0.289 45 G HA3 0.699 4.659 3.960 -0.000 0.000 0.289 45 G C -1.060 173.841 174.900 0.001 0.000 1.463 45 G CA -0.393 44.711 45.100 0.006 0.000 1.019 45 G HN 0.408 nan 8.290 nan 0.000 0.536 46 L N 1.944 123.169 121.223 0.003 0.000 2.325 46 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 46 L C 0.289 177.151 176.870 -0.013 0.000 1.023 46 L CA -1.121 53.720 54.840 0.002 0.000 0.811 46 L CB 1.601 43.666 42.059 0.010 0.000 1.249 46 L HN 0.494 nan 8.230 nan 0.000 0.431 47 N N 1.690 120.381 118.700 -0.015 0.000 2.754 47 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 47 N C -0.755 174.733 175.510 -0.037 0.000 1.093 47 N CA 0.646 53.683 53.050 -0.021 0.000 0.699 47 N CB -1.030 37.447 38.487 -0.016 0.000 1.016 47 N HN 0.481 nan 8.380 nan 0.000 0.552 48 L N 0.617 121.801 121.223 -0.066 0.000 2.397 48 L HA 0.267 4.607 4.340 -0.000 0.000 0.271 48 L C -1.618 175.171 176.870 -0.134 0.000 1.148 48 L CA -1.477 53.283 54.840 -0.134 0.000 0.825 48 L CB 0.288 42.218 42.059 -0.216 0.000 1.117 48 L HN -0.183 nan 8.230 nan 0.000 0.456 49 P HA 0.022 nan 4.420 nan 0.000 0.269 49 P C 0.130 177.386 177.300 -0.073 0.000 1.263 49 P CA 0.230 63.296 63.100 -0.056 0.000 0.813 49 P CB 1.022 32.743 31.700 0.035 0.000 0.868 50 S N 3.241 118.915 115.700 -0.043 0.000 2.486 50 S HA 0.162 4.631 4.470 -0.000 0.000 0.220 50 S C 1.858 176.463 174.600 0.009 0.000 1.011 50 S CA 1.019 59.204 58.200 -0.024 0.000 0.921 50 S CB -0.802 62.384 63.200 -0.023 0.000 0.785 50 S HN 0.614 nan 8.310 nan 0.000 0.517 51 G N 1.859 110.667 108.800 0.013 0.000 3.718 51 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.224 51 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.224 51 G C 0.919 175.828 174.900 0.015 0.000 1.328 51 G CA 1.075 46.187 45.100 0.020 0.000 0.974 51 G HN 0.689 nan 8.290 nan 0.000 0.579 52 E N -0.138 120.071 120.200 0.015 0.000 2.024 52 E HA 0.278 4.627 4.350 -0.000 0.000 0.190 52 E C 2.584 179.190 176.600 0.010 0.000 0.974 52 E CA 0.950 57.358 56.400 0.013 0.000 0.810 52 E CB -0.304 29.404 29.700 0.014 0.000 0.775 52 E HN 0.511 nan 8.360 nan 0.000 0.453 53 M N 0.706 120.311 119.600 0.008 0.000 2.562 53 M HA 0.065 4.545 4.480 -0.000 0.000 0.257 53 M C 0.808 177.111 176.300 0.005 0.000 1.099 53 M CA 1.504 56.807 55.300 0.006 0.000 1.099 53 M CB 0.066 32.669 32.600 0.005 0.000 1.427 53 M HN 0.463 nan 8.290 nan 0.000 0.489 54 G N 0.875 109.677 108.800 0.003 0.000 2.952 54 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 54 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 54 G C -0.580 174.316 174.900 -0.007 0.000 1.462 54 G CA -0.570 44.530 45.100 0.001 0.000 1.157 54 G HN 0.426 nan 8.290 nan 0.000 0.544 55 R N 1.148 121.642 120.500 -0.009 0.000 2.599 55 R HA 0.631 4.971 4.340 -0.000 0.000 0.295 55 R C -0.105 176.184 176.300 -0.018 0.000 0.963 55 R CA -0.542 55.547 56.100 -0.018 0.000 0.883 55 R CB 2.096 32.389 30.300 -0.011 0.000 1.171 55 R HN 0.832 nan 8.270 nan 0.000 0.450 56 K N 0.649 121.029 120.400 -0.033 0.000 2.433 56 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 56 K C -1.289 175.297 176.600 -0.024 0.000 1.015 56 K CA -1.009 55.264 56.287 -0.024 0.000 0.860 56 K CB 1.858 34.338 32.500 -0.032 0.000 1.359 56 K HN 0.187 nan 8.250 nan 0.000 0.452 57 D N 0.413 120.810 120.400 -0.005 0.000 2.269 57 D HA 0.566 5.206 4.640 -0.000 0.000 0.244 57 D C -1.316 174.983 176.300 -0.002 0.000 0.992 57 D CA -0.434 53.568 54.000 0.004 0.000 0.894 57 D CB 1.817 42.635 40.800 0.030 0.000 1.248 57 D HN 0.411 nan 8.370 nan 0.000 0.468 58 L N 1.227 122.449 121.223 -0.001 0.000 2.455 58 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 58 L C -1.743 175.129 176.870 0.004 0.000 0.968 58 L CA -0.364 54.474 54.840 -0.003 0.000 0.827 58 L CB 1.731 43.782 42.059 -0.014 0.000 1.317 58 L HN 0.376 nan 8.230 nan 0.000 0.407 59 I N 3.802 124.373 120.570 0.001 0.000 2.533 59 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 59 I C -0.870 175.240 176.117 -0.012 0.000 1.056 59 I CA -0.665 60.633 61.300 -0.003 0.000 1.057 59 I CB 2.072 40.069 38.000 -0.005 0.000 1.240 59 I HN 0.467 nan 8.210 nan 0.000 0.423 60 K N 7.258 127.647 120.400 -0.018 0.000 2.450 60 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 60 K C -1.175 175.397 176.600 -0.048 0.000 0.953 60 K CA -0.452 55.816 56.287 -0.031 0.000 0.844 60 K CB 2.163 34.645 32.500 -0.030 0.000 1.103 60 K HN 0.473 nan 8.250 nan 0.000 0.429 61 I N 2.100 122.631 120.570 -0.066 0.000 2.354 61 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 61 I C 0.175 176.206 176.117 -0.144 0.000 1.007 61 I CA -0.721 60.524 61.300 -0.091 0.000 1.167 61 I CB 1.345 39.294 38.000 -0.086 0.000 1.320 61 I HN 0.551 nan 8.210 nan 0.000 0.458 62 E N 5.728 125.845 120.200 -0.138 0.000 2.360 62 E HA 0.102 4.452 4.350 -0.000 0.000 0.269 62 E C 0.011 176.474 176.600 -0.229 0.000 1.022 62 E CA -0.008 56.290 56.400 -0.170 0.000 0.887 62 E CB 0.330 29.957 29.700 -0.121 0.000 0.990 62 E HN 0.659 nan 8.360 nan 0.000 0.426 63 N N 1.960 120.476 118.700 -0.307 0.000 2.721 63 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 63 N C -1.438 173.774 175.510 -0.498 0.000 1.072 63 N CA 0.807 53.635 53.050 -0.370 0.000 0.710 63 N CB -0.739 37.640 38.487 -0.181 0.000 0.993 63 N HN 0.300 nan 8.380 nan 0.000 0.547 64 T N 0.484 114.614 114.554 -0.706 0.000 3.011 64 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 64 T C -0.804 173.519 174.700 -0.628 0.000 0.997 64 T CA -0.509 61.274 62.100 -0.528 0.000 1.007 64 T CB 0.907 69.625 68.868 -0.250 0.000 1.017 64 T HN 0.120 nan 8.240 nan 0.000 0.443 65 F N 2.001 121.940 119.950 -0.018 0.000 2.508 65 F HA 0.614 5.141 4.527 -0.000 0.000 0.325 65 F C -0.012 175.775 175.800 -0.021 0.000 1.090 65 F CA -1.386 56.602 58.000 -0.020 0.000 0.945 65 F CB 1.433 40.424 39.000 -0.015 0.000 1.156 65 F HN 0.182 nan 8.300 nan 0.000 0.463 66 L N 2.702 124.024 121.223 0.164 0.000 2.275 66 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 66 L C 0.234 177.139 176.870 0.058 0.000 1.046 66 L CA -0.779 54.103 54.840 0.070 0.000 0.805 66 L CB 1.496 43.566 42.059 0.018 0.000 1.193 66 L HN 0.722 nan 8.230 nan 0.000 0.426 67 S N 1.094 116.818 115.700 0.040 0.000 2.579 67 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 67 S C 1.215 175.820 174.600 0.009 0.000 1.345 67 S CA -0.636 57.580 58.200 0.026 0.000 1.031 67 S CB 1.057 64.271 63.200 0.024 0.000 0.892 67 S HN 0.716 nan 8.310 nan 0.000 0.529 68 E N 1.922 122.124 120.200 0.004 0.000 2.147 68 E HA -0.291 4.058 4.350 -0.000 0.000 0.199 68 E C 0.838 177.436 176.600 -0.004 0.000 1.005 68 E CA 1.909 58.307 56.400 -0.003 0.000 0.810 68 E CB -1.005 28.692 29.700 -0.004 0.000 0.736 68 E HN 0.775 nan 8.360 nan 0.000 0.460 69 D N 1.102 121.503 120.400 0.002 0.000 2.117 69 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 69 D C 2.173 178.473 176.300 -0.001 0.000 0.987 69 D CA 1.292 55.296 54.000 0.007 0.000 0.829 69 D CB -0.212 40.598 40.800 0.016 0.000 0.961 69 D HN 0.435 nan 8.370 nan 0.000 0.460 70 Q N 0.278 120.072 119.800 -0.010 0.000 2.079 70 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 70 Q C 2.475 178.422 176.000 -0.089 0.000 0.974 70 Q CA 0.637 56.415 55.803 -0.043 0.000 0.840 70 Q CB 0.070 28.788 28.738 -0.034 0.000 0.898 70 Q HN 0.111 nan 8.270 nan 0.000 0.430 71 V N 1.681 121.561 119.914 -0.058 0.000 2.392 71 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 71 V C 1.370 177.429 176.094 -0.058 0.000 1.059 71 V CA 1.999 64.262 62.300 -0.062 0.000 1.051 71 V CB -0.489 31.316 31.823 -0.030 0.000 0.658 71 V HN 0.316 nan 8.190 nan 0.000 0.455 72 D N -0.634 119.745 120.400 -0.035 0.000 2.218 72 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 72 D C 2.337 178.632 176.300 -0.009 0.000 0.976 72 D CA 0.703 54.693 54.000 -0.016 0.000 0.853 72 D CB -0.191 40.608 40.800 -0.001 0.000 0.939 72 D HN 0.398 nan 8.370 nan 0.000 0.481 73 Q N -0.172 119.610 119.800 -0.030 0.000 2.291 73 Q HA -0.030 4.310 4.340 -0.000 0.000 0.205 73 Q C 2.192 178.206 176.000 0.023 0.000 0.970 73 Q CA 0.444 56.255 55.803 0.012 0.000 0.876 73 Q CB -0.007 28.718 28.738 -0.021 0.000 0.935 73 Q HN 0.436 nan 8.270 nan 0.000 0.455 74 L N -0.207 120.974 121.223 -0.070 0.000 2.395 74 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 74 L C 2.377 179.301 176.870 0.090 0.000 1.130 74 L CA 0.421 55.272 54.840 0.018 0.000 0.826 74 L CB -0.756 41.267 42.059 -0.059 0.000 0.941 74 L HN 0.047 nan 8.230 nan 0.000 0.451 75 A N 1.040 123.879 122.820 0.032 0.000 1.940 75 A HA -0.240 4.079 4.320 -0.000 0.000 0.221 75 A C 2.260 179.823 177.584 -0.036 0.000 1.190 75 A CA 1.870 53.907 52.037 0.000 0.000 0.647 75 A CB -0.715 18.276 19.000 -0.014 0.000 0.821 75 A HN 0.433 nan 8.150 nan 0.000 0.457 76 L N -2.612 118.539 121.223 -0.120 0.000 2.313 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 76 L C 2.252 178.929 176.870 -0.322 0.000 1.119 76 L CA 0.917 55.593 54.840 -0.274 0.000 0.809 76 L CB -0.257 41.517 42.059 -0.476 0.000 0.933 76 L HN 0.563 nan 8.230 nan 0.000 0.449 77 Y N -0.850 119.503 120.300 0.088 0.000 2.500 77 Y HA 0.345 4.895 4.550 -0.000 0.000 0.284 77 Y C 1.194 177.129 175.900 0.058 0.000 1.118 77 Y CA 0.182 58.333 58.100 0.085 0.000 1.241 77 Y CB 0.209 38.745 38.460 0.126 0.000 1.171 77 Y HN -0.034 nan 8.280 nan 0.000 0.540 78 A N 0.741 123.674 122.820 0.188 0.000 3.307 78 A HA 0.347 4.667 4.320 -0.000 0.000 0.289 78 A C -2.179 175.440 177.584 0.059 0.000 1.138 78 A CA -0.841 51.260 52.037 0.107 0.000 0.860 78 A CB 0.119 19.180 19.000 0.100 0.000 1.318 78 A HN 0.013 nan 8.150 nan 0.000 0.551 79 P HA -0.156 nan 4.420 nan 0.000 0.223 79 P C 0.740 178.048 177.300 0.012 0.000 1.151 79 P CA 1.042 64.151 63.100 0.015 0.000 0.787 79 P CB 0.435 32.137 31.700 0.004 0.000 0.788 80 Q N -0.246 119.565 119.800 0.019 0.000 2.331 80 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 80 Q C 1.233 177.241 176.000 0.013 0.000 0.944 80 Q CA 0.124 55.936 55.803 0.014 0.000 0.892 80 Q CB -0.453 28.296 28.738 0.017 0.000 0.983 80 Q HN 0.189 nan 8.270 nan 0.000 0.482 81 A N 1.268 124.098 122.820 0.016 0.000 2.547 81 A HA 0.199 4.519 4.320 -0.000 0.000 0.233 81 A C 0.012 177.599 177.584 0.005 0.000 1.067 81 A CA 0.469 52.513 52.037 0.011 0.000 0.763 81 A CB 0.238 19.245 19.000 0.012 0.000 1.007 81 A HN 0.129 nan 8.150 nan 0.000 0.506 82 T N 1.254 115.811 114.554 0.005 0.000 2.812 82 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 82 T C -0.641 174.062 174.700 0.004 0.000 0.990 82 T CA -0.407 61.695 62.100 0.004 0.000 0.960 82 T CB 1.350 70.222 68.868 0.007 0.000 0.948 82 T HN 0.460 nan 8.240 nan 0.000 0.438 83 V N 4.896 124.812 119.914 0.003 0.000 2.328 83 V HA 0.367 4.487 4.120 -0.000 0.000 0.278 83 V C -0.076 176.029 176.094 0.018 0.000 1.021 83 V CA -0.982 61.323 62.300 0.007 0.000 0.838 83 V CB 0.747 32.570 31.823 0.000 0.000 0.999 83 V HN 0.784 nan 8.190 nan 0.000 0.447 84 N N 4.551 123.267 118.700 0.026 0.000 2.421 84 N HA 0.429 5.168 4.740 -0.000 0.000 0.285 84 N C -0.383 175.167 175.510 0.066 0.000 1.027 84 N CA -0.615 52.456 53.050 0.035 0.000 0.918 84 N CB 2.154 40.659 38.487 0.030 0.000 1.152 84 N HN 0.491 nan 8.380 nan 0.000 0.485 85 R N 1.734 122.271 120.500 0.063 0.000 2.265 85 R HA 0.437 4.777 4.340 -0.000 0.000 0.319 85 R C -0.720 175.641 176.300 0.101 0.000 1.006 85 R CA -0.598 55.566 56.100 0.107 0.000 0.880 85 R CB 0.688 30.965 30.300 -0.039 0.000 1.077 85 R HN 0.449 nan 8.270 nan 0.000 0.454 86 I N 2.480 123.171 120.570 0.201 0.000 2.465 86 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 86 I C -0.590 175.642 176.117 0.191 0.000 1.014 86 I CA -0.294 61.086 61.300 0.133 0.000 1.093 86 I CB 1.915 39.956 38.000 0.069 0.000 1.267 86 I HN 0.420 nan 8.210 nan 0.000 0.431 87 D N 4.351 124.821 120.400 0.115 0.000 2.934 87 D HA 0.289 4.928 4.640 -0.000 0.000 0.230 87 D C -0.214 176.155 176.300 0.116 0.000 1.204 87 D CA -0.305 53.769 54.000 0.124 0.000 0.873 87 D CB 1.213 42.049 40.800 0.060 0.000 1.645 87 D HN 0.445 nan 8.370 nan 0.000 0.502 88 N N 3.154 121.946 118.700 0.153 0.000 2.740 88 N HA -0.292 4.448 4.740 -0.000 0.000 0.248 88 N C -0.532 175.172 175.510 0.323 0.000 1.062 88 N CA 1.423 54.602 53.050 0.216 0.000 0.704 88 N CB -1.823 36.739 38.487 0.125 0.000 0.968 88 N HN 0.661 nan 8.380 nan 0.000 0.547 89 Y N -3.543 116.782 120.300 0.041 0.000 4.851 89 Y HA -0.351 4.199 4.550 -0.000 0.000 0.235 89 Y C 0.522 176.442 175.900 0.033 0.000 0.998 89 Y CA 1.643 59.764 58.100 0.035 0.000 1.980 89 Y CB -0.929 37.546 38.460 0.025 0.000 1.561 89 Y HN 0.366 nan 8.280 nan 0.000 0.585 90 E N -0.640 119.647 120.200 0.146 0.000 2.369 90 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 90 E C -0.576 176.061 176.600 0.062 0.000 0.909 90 E CA -0.856 55.600 56.400 0.094 0.000 0.775 90 E CB 2.164 31.913 29.700 0.082 0.000 1.270 90 E HN -0.144 nan 8.360 nan 0.000 0.445 91 V N 3.035 122.977 119.914 0.047 0.000 2.359 91 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 91 V C 1.433 177.537 176.094 0.017 0.000 1.091 91 V CA 0.226 62.545 62.300 0.032 0.000 1.103 91 V CB -0.458 31.382 31.823 0.027 0.000 1.176 91 V HN 0.488 nan 8.190 nan 0.000 0.488 92 V N 3.420 123.337 119.914 0.006 0.000 2.488 92 V HA 0.161 4.281 4.120 -0.000 0.000 0.246 92 V C 1.334 177.410 176.094 -0.030 0.000 1.046 92 V CA 1.454 63.743 62.300 -0.018 0.000 1.053 92 V CB -0.566 31.231 31.823 -0.043 0.000 0.679 92 V HN 0.827 nan 8.190 nan 0.000 0.458 93 G N -0.413 108.369 108.800 -0.031 0.000 2.563 93 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 93 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 93 G C -1.320 173.574 174.900 -0.010 0.000 1.301 93 G CA -0.552 44.529 45.100 -0.032 0.000 0.965 93 G HN 0.093 nan 8.290 nan 0.000 0.480 94 K N 0.373 120.767 120.400 -0.009 0.000 2.615 94 K HA 0.555 4.874 4.320 -0.000 0.000 0.249 94 K C -0.823 175.774 176.600 -0.004 0.000 0.977 94 K CA -0.497 55.790 56.287 -0.001 0.000 0.833 94 K CB 1.472 33.974 32.500 0.002 0.000 1.208 94 K HN 0.718 nan 8.250 nan 0.000 0.443 95 S N 3.098 118.797 115.700 -0.002 0.000 2.667 95 S HA 0.694 5.164 4.470 -0.000 0.000 0.292 95 S C -0.731 173.867 174.600 -0.004 0.000 1.126 95 S CA -1.143 57.054 58.200 -0.005 0.000 0.881 95 S CB 1.956 65.151 63.200 -0.008 0.000 1.132 95 S HN 0.666 nan 8.310 nan 0.000 0.492 96 R N -0.353 120.144 120.500 -0.006 0.000 2.837 96 R HA 0.549 4.888 4.340 -0.000 0.000 0.271 96 R C -3.219 173.076 176.300 -0.009 0.000 0.993 96 R CA -2.314 53.783 56.100 -0.005 0.000 0.931 96 R CB 1.238 31.536 30.300 -0.003 0.000 1.206 96 R HN 0.368 nan 8.270 nan 0.000 0.474 97 P HA 0.009 nan 4.420 nan 0.000 0.265 97 P C -0.843 176.451 177.300 -0.010 0.000 1.222 97 P CA 0.422 63.515 63.100 -0.011 0.000 0.767 97 P CB 0.767 32.463 31.700 -0.006 0.000 0.801 98 S N 3.412 119.106 115.700 -0.010 0.000 2.509 98 S HA 0.387 4.856 4.470 -0.000 0.000 0.297 98 S C -0.345 174.249 174.600 -0.010 0.000 1.118 98 S CA -0.759 57.435 58.200 -0.010 0.000 1.074 98 S CB 0.223 63.418 63.200 -0.008 0.000 1.038 98 S HN 0.251 nan 8.310 nan 0.000 0.498 99 L N 7.253 128.467 121.223 -0.014 0.000 2.615 99 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 99 L C -1.691 175.176 176.870 -0.004 0.000 1.183 99 L CA -0.799 54.031 54.840 -0.016 0.000 0.933 99 L CB -0.217 41.826 42.059 -0.027 0.000 1.199 99 L HN 0.534 nan 8.230 nan 0.000 0.487 100 P HA 0.054 nan 4.420 nan 0.000 0.275 100 P C -0.054 177.260 177.300 0.022 0.000 1.270 100 P CA -0.253 62.859 63.100 0.021 0.000 0.791 100 P CB 0.875 32.599 31.700 0.040 0.000 1.089 101 E N -0.780 119.438 120.200 0.028 0.000 2.201 101 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 101 E C 0.442 177.068 176.600 0.044 0.000 0.957 101 E CA 0.361 56.778 56.400 0.027 0.000 0.858 101 E CB 0.445 30.157 29.700 0.019 0.000 0.816 101 E HN 0.314 nan 8.360 nan 0.000 0.475 102 R N -0.146 120.389 120.500 0.058 0.000 2.837 102 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 102 R C -1.022 175.348 176.300 0.115 0.000 0.993 102 R CA -0.662 55.488 56.100 0.084 0.000 0.931 102 R CB 2.059 32.396 30.300 0.061 0.000 1.206 102 R HN -0.022 nan 8.270 nan 0.000 0.474 103 I N 1.954 122.625 120.570 0.169 0.000 2.466 103 I HA 0.236 4.405 4.170 -0.000 0.000 0.279 103 I C -1.057 175.199 176.117 0.231 0.000 1.033 103 I CA -0.567 60.851 61.300 0.198 0.000 1.123 103 I CB 1.773 39.886 38.000 0.188 0.000 1.237 103 I HN 0.487 nan 8.210 nan 0.000 0.460 104 D N 5.242 125.755 120.400 0.188 0.000 2.253 104 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 104 D C 0.730 177.121 176.300 0.152 0.000 1.049 104 D CA -0.224 53.876 54.000 0.167 0.000 0.929 104 D CB 0.568 41.440 40.800 0.121 0.000 1.176 104 D HN 0.598 nan 8.370 nan 0.000 0.437 105 N N 0.266 119.047 118.700 0.134 0.000 2.608 105 N HA -0.293 4.446 4.740 -0.000 0.000 0.246 105 N C 0.792 176.322 175.510 0.034 0.000 1.162 105 N CA 0.777 53.879 53.050 0.087 0.000 0.736 105 N CB -1.274 37.245 38.487 0.053 0.000 1.078 105 N HN 0.306 nan 8.380 nan 0.000 0.554 106 V N -4.310 115.629 119.914 0.043 0.000 3.635 106 V HA 0.374 4.493 4.120 -0.000 0.000 0.266 106 V C 0.976 177.066 176.094 -0.007 0.000 1.316 106 V CA -0.011 62.250 62.300 -0.066 0.000 1.060 106 V CB 0.143 31.853 31.823 -0.188 0.000 0.820 106 V HN 0.188 nan 8.190 nan 0.000 0.447 107 L N 0.456 121.715 121.223 0.059 0.000 2.331 107 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 107 L C -0.687 176.230 176.870 0.078 0.000 1.015 107 L CA -1.017 53.815 54.840 -0.012 0.000 0.807 107 L CB 2.037 43.945 42.059 -0.252 0.000 1.293 107 L HN -0.086 nan 8.230 nan 0.000 0.451 108 V N 0.262 120.184 119.914 0.013 0.000 2.483 108 V HA 0.145 4.265 4.120 -0.000 0.000 0.297 108 V C -0.350 175.839 176.094 0.159 0.000 1.027 108 V CA -0.798 61.579 62.300 0.128 0.000 0.855 108 V CB 1.797 33.677 31.823 0.094 0.000 0.995 108 V HN 0.897 nan 8.190 nan 0.000 0.424 109 C N 9.137 128.654 119.300 0.362 0.000 2.648 109 C HA 0.185 4.645 4.460 -0.000 0.000 0.406 109 C C -0.125 174.934 174.990 0.116 0.000 1.406 109 C CA -0.726 58.508 59.018 0.361 0.000 1.610 109 C CB 0.074 27.985 27.740 0.284 0.000 2.451 109 C HN 0.809 nan 8.230 nan 0.000 0.608 110 P HA -0.066 nan 4.420 nan 0.000 0.242 110 P C 0.016 177.175 177.300 -0.235 0.000 1.197 110 P CA 0.681 63.557 63.100 -0.373 0.000 0.765 110 P CB -0.245 31.074 31.700 -0.636 0.000 0.936 111 N N 1.219 119.889 118.700 -0.051 0.000 2.405 111 N HA 0.011 4.751 4.740 -0.000 0.000 0.260 111 N C 1.141 176.792 175.510 0.236 0.000 1.152 111 N CA 0.132 53.317 53.050 0.225 0.000 0.948 111 N CB 0.441 39.201 38.487 0.455 0.000 1.111 111 N HN -0.100 nan 8.380 nan 0.000 0.485 112 S N 2.605 118.346 115.700 0.068 0.000 2.474 112 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 112 S C 1.246 175.874 174.600 0.046 0.000 0.997 112 S CA 0.719 58.881 58.200 -0.063 0.000 0.949 112 S CB -0.218 62.924 63.200 -0.096 0.000 0.766 112 S HN 0.678 nan 8.310 nan 0.000 0.517 113 N N 0.346 119.117 118.700 0.119 0.000 2.270 113 N HA 0.131 4.871 4.740 -0.000 0.000 0.198 113 N C 0.031 175.634 175.510 0.155 0.000 1.117 113 N CA -0.231 52.887 53.050 0.114 0.000 0.845 113 N CB 0.144 38.681 38.487 0.083 0.000 0.980 113 N HN 0.519 nan 8.380 nan 0.000 0.486 114 C N 0.168 119.613 119.300 0.242 0.000 2.637 114 C HA 0.188 4.648 4.460 -0.000 0.000 0.418 114 C C 2.129 177.172 174.990 0.088 0.000 1.319 114 C CA -0.714 58.401 59.018 0.162 0.000 1.949 114 C CB -0.982 26.837 27.740 0.132 0.000 2.639 114 C HN 0.512 nan 8.230 nan 0.000 0.594 115 I N 4.685 125.256 120.570 0.003 0.000 2.700 115 I HA -0.090 4.080 4.170 -0.000 0.000 0.261 115 I C 2.501 178.495 176.117 -0.204 0.000 1.219 115 I CA 2.173 63.431 61.300 -0.070 0.000 1.463 115 I CB -0.203 37.751 38.000 -0.077 0.000 1.092 115 I HN 0.925 nan 8.210 nan 0.000 0.452 116 S N -0.594 114.908 115.700 -0.330 0.000 2.399 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 116 S C 2.103 176.499 174.600 -0.340 0.000 1.022 116 S CA 1.170 59.090 58.200 -0.466 0.000 0.983 116 S CB -0.793 62.154 63.200 -0.422 0.000 0.803 116 S HN 0.546 nan 8.310 nan 0.000 0.480 117 H N 2.381 121.412 119.070 -0.066 0.000 2.253 117 H HA 0.067 4.623 4.556 -0.000 0.000 0.296 117 H C 2.195 177.494 175.328 -0.049 0.000 1.074 117 H CA 1.657 57.681 56.048 -0.039 0.000 1.263 117 H CB -1.008 28.742 29.762 -0.020 0.000 1.363 117 H HN 0.621 nan 8.280 nan 0.000 0.489 118 A N 1.589 124.453 122.820 0.073 0.000 2.346 118 A HA 0.066 4.386 4.320 -0.000 0.000 0.242 118 A C 0.134 177.702 177.584 -0.027 0.000 1.323 118 A CA 0.118 52.167 52.037 0.020 0.000 0.940 118 A CB -0.049 18.963 19.000 0.021 0.000 0.943 118 A HN 0.256 nan 8.150 nan 0.000 0.501 119 E N -0.826 119.336 120.200 -0.064 0.000 2.416 119 E HA 0.316 4.666 4.350 -0.000 0.000 0.273 119 E C -2.766 173.784 176.600 -0.084 0.000 0.935 119 E CA -1.966 54.382 56.400 -0.086 0.000 0.784 119 E CB 1.001 30.618 29.700 -0.137 0.000 1.301 119 E HN -0.097 nan 8.360 nan 0.000 0.454 120 P HA 0.045 nan 4.420 nan 0.000 0.238 120 P C -0.604 176.666 177.300 -0.049 0.000 1.714 120 P CA 0.222 63.295 63.100 -0.045 0.000 0.908 120 P CB -0.281 31.401 31.700 -0.030 0.000 1.893 121 V N -3.880 115.988 119.914 -0.077 0.000 2.841 121 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 121 V C -0.115 175.967 176.094 -0.020 0.000 1.090 121 V CA -0.912 61.353 62.300 -0.059 0.000 0.930 121 V CB 2.162 33.879 31.823 -0.177 0.000 1.014 121 V HN -0.142 nan 8.190 nan 0.000 0.425 122 S N 2.943 118.673 115.700 0.049 0.000 2.545 122 S HA 0.501 4.971 4.470 -0.000 0.000 0.275 122 S C 0.606 175.287 174.600 0.135 0.000 1.299 122 S CA -0.023 58.220 58.200 0.072 0.000 1.048 122 S CB 1.043 64.287 63.200 0.074 0.000 0.938 122 S HN 1.412 nan 8.310 nan 0.000 0.496 123 S N 2.268 118.046 115.700 0.130 0.000 2.589 123 S HA 0.554 5.024 4.470 -0.000 0.000 0.265 123 S C 0.031 174.717 174.600 0.143 0.000 1.342 123 S CA -0.581 57.720 58.200 0.168 0.000 1.005 123 S CB 0.992 64.349 63.200 0.262 0.000 0.909 123 S HN 0.612 nan 8.310 nan 0.000 0.555 124 S N 0.466 116.157 115.700 -0.015 0.000 2.563 124 S HA 0.642 5.112 4.470 -0.000 0.000 0.279 124 S C -1.936 172.486 174.600 -0.297 0.000 1.155 124 S CA -0.759 57.426 58.200 -0.024 0.000 0.928 124 S CB 0.217 63.370 63.200 -0.078 0.000 1.107 124 S HN 0.582 nan 8.310 nan 0.000 0.462 125 F N 2.108 122.084 119.950 0.043 0.000 2.563 125 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 125 F C 0.386 176.203 175.800 0.028 0.000 1.076 125 F CA -0.639 57.390 58.000 0.049 0.000 0.921 125 F CB 2.128 41.176 39.000 0.081 0.000 1.209 125 F HN 0.706 nan 8.300 nan 0.000 0.462 126 A N 2.477 125.390 122.820 0.154 0.000 2.260 126 A HA 0.666 4.986 4.320 -0.000 0.000 0.308 126 A C -0.849 176.802 177.584 0.112 0.000 1.254 126 A CA -0.589 51.502 52.037 0.090 0.000 0.874 126 A CB 0.242 19.259 19.000 0.029 0.000 1.153 126 A HN 0.535 nan 8.150 nan 0.000 0.527 127 V N 3.310 123.275 119.914 0.085 0.000 2.530 127 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 127 V C 0.615 176.726 176.094 0.029 0.000 1.048 127 V CA -0.072 62.264 62.300 0.059 0.000 0.997 127 V CB 0.839 32.685 31.823 0.038 0.000 0.987 127 V HN 0.899 nan 8.190 nan 0.000 0.477 128 R N 4.272 124.783 120.500 0.019 0.000 2.500 128 R HA 0.390 4.729 4.340 -0.000 0.000 0.299 128 R C -0.592 175.699 176.300 -0.014 0.000 1.038 128 R CA -0.672 55.430 56.100 0.004 0.000 0.903 128 R CB 1.092 31.397 30.300 0.009 0.000 1.177 128 R HN 0.750 nan 8.270 nan 0.000 0.455 129 K N 3.907 124.292 120.400 -0.026 0.000 2.205 129 K HA 0.218 4.537 4.320 -0.000 0.000 0.279 129 K C -0.390 176.191 176.600 -0.031 0.000 1.027 129 K CA -0.554 55.707 56.287 -0.043 0.000 0.932 129 K CB 0.691 33.161 32.500 -0.049 0.000 1.032 129 K HN 0.692 nan 8.250 nan 0.000 0.466 130 R N 3.071 123.551 120.500 -0.033 0.000 2.835 130 R HA 0.387 4.726 4.340 -0.000 0.000 0.290 130 R C -0.919 175.368 176.300 -0.022 0.000 1.410 130 R CA -0.340 55.748 56.100 -0.021 0.000 1.590 130 R CB 0.515 30.808 30.300 -0.011 0.000 1.288 130 R HN 0.635 nan 8.270 nan 0.000 0.637 131 A N 1.915 124.718 122.820 -0.027 0.000 1.888 131 A HA -0.227 4.093 4.320 -0.000 0.000 0.243 131 A C 0.615 178.179 177.584 -0.033 0.000 1.351 131 A CA 0.425 52.447 52.037 -0.025 0.000 0.702 131 A CB -1.563 17.428 19.000 -0.015 0.000 1.185 131 A HN 0.924 nan 8.150 nan 0.000 0.265 132 N N -1.142 117.529 118.700 -0.049 0.000 2.292 132 N HA -0.253 4.487 4.740 -0.000 0.000 0.219 132 N C 0.085 175.527 175.510 -0.114 0.000 1.011 132 N CA 2.403 55.413 53.050 -0.066 0.000 2.776 132 N CB -1.128 37.339 38.487 -0.034 0.000 0.819 132 N HN 1.290 nan 8.380 nan 0.000 0.457 133 D N 1.428 121.781 120.400 -0.078 0.000 2.351 133 D HA 0.460 5.100 4.640 -0.000 0.000 0.251 133 D C -0.159 176.052 176.300 -0.147 0.000 1.137 133 D CA 0.034 53.981 54.000 -0.087 0.000 0.879 133 D CB 0.410 41.218 40.800 0.014 0.000 1.181 133 D HN 0.264 nan 8.370 nan 0.000 0.448 134 I N 2.970 123.365 120.570 -0.291 0.000 2.355 134 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 134 I C 0.120 176.231 176.117 -0.011 0.000 0.999 134 I CA -0.966 60.215 61.300 -0.198 0.000 1.163 134 I CB 1.681 39.481 38.000 -0.334 0.000 1.316 134 I HN 0.426 nan 8.210 nan 0.000 0.454 135 A N 7.991 130.825 122.820 0.023 0.000 2.331 135 A HA 0.782 5.102 4.320 -0.000 0.000 0.283 135 A C -0.550 177.092 177.584 0.097 0.000 1.142 135 A CA -0.329 51.753 52.037 0.074 0.000 0.812 135 A CB 0.431 19.458 19.000 0.044 0.000 1.074 135 A HN 0.722 nan 8.150 nan 0.000 0.497 136 L N 2.564 123.885 121.223 0.164 0.000 2.343 136 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 136 L C 0.087 177.190 176.870 0.388 0.000 0.996 136 L CA -0.440 54.550 54.840 0.251 0.000 0.831 136 L CB 1.707 43.862 42.059 0.160 0.000 1.232 136 L HN 0.783 nan 8.230 nan 0.000 0.413 137 K N 2.833 123.413 120.400 0.301 0.000 2.213 137 K HA 0.316 4.636 4.320 -0.000 0.000 0.270 137 K C -0.533 176.123 176.600 0.093 0.000 1.002 137 K CA -0.510 55.879 56.287 0.171 0.000 0.868 137 K CB 1.473 33.996 32.500 0.037 0.000 1.093 137 K HN 0.655 nan 8.250 nan 0.000 0.454 138 C N 5.017 124.317 119.300 -0.000 0.000 2.653 138 C HA 0.087 4.547 4.460 -0.000 0.000 0.421 138 C C 1.807 176.606 174.990 -0.318 0.000 1.334 138 C CA -0.105 58.660 59.018 -0.422 0.000 1.885 138 C CB -0.156 27.497 27.740 -0.145 0.000 2.645 138 C HN 1.121 nan 8.230 nan 0.000 0.601 139 K N 2.921 123.042 120.400 -0.465 0.000 2.148 139 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 139 K C 0.776 177.055 176.600 -0.535 0.000 1.050 139 K CA 1.942 57.940 56.287 -0.482 0.000 0.942 139 K CB -0.079 32.040 32.500 -0.635 0.000 0.724 139 K HN 0.889 nan 8.250 nan 0.000 0.446 140 Y N 0.021 120.223 120.300 -0.165 0.000 2.190 140 Y HA -0.103 4.446 4.550 -0.000 0.000 0.290 140 Y C 2.695 178.557 175.900 -0.063 0.000 1.115 140 Y CA 0.967 59.005 58.100 -0.104 0.000 1.107 140 Y CB -0.641 37.752 38.460 -0.110 0.000 1.033 140 Y HN 0.305 nan 8.280 nan 0.000 0.502 141 C N -0.195 119.172 119.300 0.113 0.000 2.539 141 C HA 0.175 4.635 4.460 -0.000 0.000 0.268 141 C C 0.931 175.936 174.990 0.026 0.000 1.395 141 C CA 0.084 59.153 59.018 0.084 0.000 1.757 141 C CB -1.285 26.535 27.740 0.133 0.000 1.851 141 C HN 0.689 nan 8.230 nan 0.000 0.545 142 E N -0.352 119.837 120.200 -0.018 0.000 3.170 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.284 142 E C -0.436 176.117 176.600 -0.078 0.000 0.967 142 E CA 0.670 57.036 56.400 -0.056 0.000 0.919 142 E CB -0.824 28.846 29.700 -0.051 0.000 1.469 142 E HN 0.686 nan 8.360 nan 0.000 0.444 143 K N 1.129 121.475 120.400 -0.089 0.000 2.185 143 K HA 0.316 4.636 4.320 -0.000 0.000 0.271 143 K C 0.055 176.396 176.600 -0.432 0.000 1.013 143 K CA -0.094 56.013 56.287 -0.301 0.000 0.943 143 K CB 1.151 33.416 32.500 -0.391 0.000 0.998 143 K HN 0.139 nan 8.250 nan 0.000 0.468 144 E N 2.042 121.925 120.200 -0.527 0.000 2.158 144 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 144 E C -1.225 175.084 176.600 -0.485 0.000 0.911 144 E CA -0.432 55.771 56.400 -0.328 0.000 0.767 144 E CB 0.649 30.265 29.700 -0.140 0.000 1.120 144 E HN 0.266 nan 8.360 nan 0.000 0.405 145 F N 1.202 121.223 119.950 0.117 0.000 2.598 145 F HA 0.380 4.907 4.527 0.000 0.000 0.327 145 F C 0.671 176.511 175.800 0.068 0.000 1.057 145 F CA -1.027 57.023 58.000 0.084 0.000 0.957 145 F CB 1.818 40.870 39.000 0.086 0.000 1.278 145 F HN 0.275 nan 8.300 nan 0.000 0.484 146 S N -0.509 115.343 115.700 0.253 0.000 2.592 146 S HA 0.065 4.534 4.470 -0.000 0.000 0.271 146 S C 1.117 175.815 174.600 0.164 0.000 1.326 146 S CA -0.258 58.051 58.200 0.183 0.000 1.024 146 S CB 0.194 63.474 63.200 0.133 0.000 0.921 146 S HN 0.800 nan 8.310 nan 0.000 0.527 147 H N 3.294 122.372 119.070 0.014 0.000 2.457 147 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 147 H C 1.537 176.836 175.328 -0.049 0.000 1.064 147 H CA 1.482 57.505 56.048 -0.041 0.000 1.330 147 H CB -0.107 29.617 29.762 -0.063 0.000 1.395 147 H HN 0.486 nan 8.280 nan 0.000 0.541 148 N N 1.248 119.643 118.700 -0.508 0.000 2.039 148 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 148 N C 2.149 177.539 175.510 -0.200 0.000 1.044 148 N CA 1.695 54.495 53.050 -0.418 0.000 0.847 148 N CB -0.597 37.752 38.487 -0.231 0.000 1.030 148 N HN 0.290 nan 8.380 nan 0.000 0.422 149 V N 1.415 121.269 119.914 -0.098 0.000 2.252 149 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 149 V C 2.567 178.585 176.094 -0.126 0.000 1.056 149 V CA 1.496 63.752 62.300 -0.073 0.000 1.022 149 V CB -0.817 31.008 31.823 0.003 0.000 0.641 149 V HN 0.073 nan 8.190 nan 0.000 0.445 150 V N -0.423 119.406 119.914 -0.141 0.000 2.392 150 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 150 V C 2.313 178.303 176.094 -0.172 0.000 1.059 150 V CA 1.925 64.097 62.300 -0.214 0.000 1.051 150 V CB -0.620 31.022 31.823 -0.303 0.000 0.658 150 V HN 0.447 nan 8.190 nan 0.000 0.455 151 L N 0.084 121.215 121.223 -0.153 0.000 2.201 151 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 151 L C 2.645 179.478 176.870 -0.061 0.000 1.105 151 L CA 1.133 55.912 54.840 -0.102 0.000 0.775 151 L CB -0.646 41.330 42.059 -0.140 0.000 0.913 151 L HN 0.375 nan 8.230 nan 0.000 0.440 152 A N -0.415 122.357 122.820 -0.081 0.000 2.076 152 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 152 A C 1.117 178.677 177.584 -0.040 0.000 1.160 152 A CA 1.248 53.252 52.037 -0.055 0.000 0.653 152 A CB -0.403 18.560 19.000 -0.061 0.000 0.801 152 A HN 0.453 nan 8.150 nan 0.000 0.455 153 N N 0.000 118.669 118.700 -0.051 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 153 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667