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 2qex_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.083 121.245 120.200 -0.063 0.000 2.373 2 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 2 E C -0.387 176.181 176.600 -0.053 0.000 1.032 2 E CA -0.143 56.220 56.400 -0.063 0.000 0.889 2 E CB 1.325 30.968 29.700 -0.094 0.000 0.984 2 E HN 0.573 nan 8.360 nan 0.000 0.425 3 A N 4.460 127.260 122.820 -0.033 0.000 2.511 3 A HA -0.017 4.303 4.320 -0.000 0.000 0.242 3 A C 1.054 178.623 177.584 -0.026 0.000 1.069 3 A CA 0.030 52.055 52.037 -0.020 0.000 0.763 3 A CB 0.249 19.243 19.000 -0.011 0.000 1.001 3 A HN 0.880 nan 8.150 nan 0.000 0.498 4 L N 2.369 123.584 121.223 -0.013 0.000 2.056 4 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 4 L C 1.879 178.749 176.870 0.001 0.000 1.078 4 L CA 1.556 56.392 54.840 -0.007 0.000 0.749 4 L CB -0.324 41.743 42.059 0.014 0.000 0.901 4 L HN 1.231 nan 8.230 nan 0.000 0.433 5 G N -0.370 108.433 108.800 0.005 0.000 2.140 5 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 5 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 5 G C -0.003 174.906 174.900 0.015 0.000 1.013 5 G CA 0.110 45.214 45.100 0.007 0.000 0.705 5 G HN 0.787 nan 8.290 nan 0.000 0.508 6 A N -1.110 121.721 122.820 0.019 0.000 2.581 6 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 6 A C -1.182 176.419 177.584 0.028 0.000 1.035 6 A CA -0.237 51.815 52.037 0.025 0.000 0.684 6 A CB 0.624 19.646 19.000 0.035 0.000 1.282 6 A HN 0.260 nan 8.150 nan 0.000 0.417 7 D N 0.121 120.538 120.400 0.027 0.000 2.210 7 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 7 D C -0.543 175.778 176.300 0.034 0.000 1.062 7 D CA 0.390 54.407 54.000 0.028 0.000 0.891 7 D CB 1.630 42.444 40.800 0.023 0.000 1.186 7 D HN 0.363 nan 8.370 nan 0.000 0.432 8 V N 2.039 121.973 119.914 0.034 0.000 2.531 8 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 8 V C -0.011 176.101 176.094 0.029 0.000 1.034 8 V CA -0.825 61.497 62.300 0.036 0.000 0.865 8 V CB 2.008 33.853 31.823 0.038 0.000 0.995 8 V HN 0.508 nan 8.190 nan 0.000 0.424 9 T N 4.426 118.997 114.554 0.028 0.000 2.738 9 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 9 T C -0.012 174.696 174.700 0.013 0.000 0.962 9 T CA -0.276 61.836 62.100 0.020 0.000 0.972 9 T CB 0.643 69.523 68.868 0.021 0.000 0.928 9 T HN 0.691 nan 8.240 nan 0.000 0.474 10 Q N 1.660 121.460 119.800 -0.001 0.000 2.247 10 Q HA 0.316 4.656 4.340 -0.000 0.000 0.288 10 Q C 1.377 177.367 176.000 -0.017 0.000 1.079 10 Q CA 0.220 56.010 55.803 -0.020 0.000 0.932 10 Q CB 0.376 29.080 28.738 -0.057 0.000 1.133 10 Q HN 0.850 nan 8.270 nan 0.000 0.377 11 G N 2.946 111.738 108.800 -0.012 0.000 3.088 11 G HA2 0.224 4.184 3.960 -0.000 0.000 0.217 11 G HA3 0.224 4.184 3.960 -0.000 0.000 0.217 11 G C -0.050 174.839 174.900 -0.019 0.000 1.159 11 G CA -0.098 44.998 45.100 -0.007 0.000 0.760 11 G HN 0.403 nan 8.290 nan 0.000 0.550 12 L N 0.041 121.243 121.223 -0.036 0.000 2.333 12 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 12 L C -0.335 176.500 176.870 -0.059 0.000 1.010 12 L CA -0.875 53.940 54.840 -0.043 0.000 0.818 12 L CB 2.231 44.262 42.059 -0.046 0.000 1.306 12 L HN 0.006 nan 8.230 nan 0.000 0.430 13 E N 0.343 120.514 120.200 -0.048 0.000 2.404 13 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 13 E C -1.230 175.345 176.600 -0.042 0.000 0.946 13 E CA -1.102 55.268 56.400 -0.050 0.000 0.806 13 E CB 2.494 32.176 29.700 -0.030 0.000 1.334 13 E HN 0.329 nan 8.360 nan 0.000 0.429 14 K N 0.203 120.584 120.400 -0.033 0.000 2.383 14 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 14 K C 0.427 177.020 176.600 -0.012 0.000 1.051 14 K CA 1.048 57.325 56.287 -0.018 0.000 0.974 14 K CB 0.018 32.517 32.500 -0.002 0.000 0.968 14 K HN 0.732 nan 8.250 nan 0.000 0.475 15 G N 2.268 111.061 108.800 -0.012 0.000 2.218 15 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 15 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 15 G C -0.147 174.745 174.900 -0.012 0.000 0.994 15 G CA -0.008 45.087 45.100 -0.009 0.000 0.637 15 G HN 0.618 nan 8.290 nan 0.000 0.505 16 S N 0.703 116.392 115.700 -0.017 0.000 2.560 16 S HA 0.528 4.998 4.470 -0.000 0.000 0.284 16 S C 0.436 175.025 174.600 -0.019 0.000 1.327 16 S CA 0.087 58.276 58.200 -0.018 0.000 1.055 16 S CB 0.982 64.168 63.200 -0.023 0.000 0.868 16 S HN 0.425 nan 8.310 nan 0.000 0.506 17 L N 4.398 125.611 121.223 -0.016 0.000 2.287 17 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 17 L C 0.110 176.968 176.870 -0.019 0.000 1.022 17 L CA -0.430 54.400 54.840 -0.017 0.000 0.814 17 L CB 0.550 42.601 42.059 -0.013 0.000 1.217 17 L HN 0.643 nan 8.230 nan 0.000 0.420 18 I N -1.147 119.408 120.570 -0.025 0.000 3.294 18 I HA 0.613 4.783 4.170 -0.000 0.000 0.311 18 I C -0.336 175.762 176.117 -0.030 0.000 1.111 18 I CA -0.731 60.552 61.300 -0.029 0.000 0.976 18 I CB 2.331 40.308 38.000 -0.039 0.000 1.260 18 I HN 0.239 nan 8.210 nan 0.000 0.474 19 T N 1.648 116.182 114.554 -0.034 0.000 2.806 19 T HA 0.195 4.545 4.350 -0.000 0.000 0.290 19 T C -0.466 174.209 174.700 -0.043 0.000 0.966 19 T CA -0.225 61.855 62.100 -0.033 0.000 1.060 19 T CB 0.737 69.588 68.868 -0.029 0.000 0.927 19 T HN 0.657 nan 8.240 nan 0.000 0.485 20 C N 4.670 123.947 119.300 -0.038 0.000 2.192 20 C HA 0.626 5.086 4.460 -0.000 0.000 0.337 20 C C 1.189 176.154 174.990 -0.041 0.000 1.103 20 C CA -0.933 58.059 59.018 -0.043 0.000 1.581 20 C CB -2.280 25.438 27.740 -0.037 0.000 2.070 20 C HN 0.953 nan 8.230 nan 0.000 0.485 21 A N 5.742 128.532 122.820 -0.049 0.000 3.048 21 A HA 0.492 4.812 4.320 -0.000 0.000 0.264 21 A C 0.136 177.697 177.584 -0.038 0.000 1.796 21 A CA 0.139 52.151 52.037 -0.042 0.000 1.445 21 A CB -0.552 18.417 19.000 -0.051 0.000 1.074 21 A HN 1.017 nan 8.150 nan 0.000 0.621 22 D N -1.121 119.260 120.400 -0.032 0.000 2.865 22 D HA 0.081 4.721 4.640 -0.000 0.000 0.343 22 D C -0.485 175.802 176.300 -0.022 0.000 1.372 22 D CA -0.384 53.599 54.000 -0.028 0.000 0.862 22 D CB -0.079 40.700 40.800 -0.034 0.000 1.425 22 D HN 0.057 nan 8.370 nan 0.000 0.501 23 N N -1.152 117.536 118.700 -0.019 0.000 2.389 23 N HA 0.062 4.802 4.740 -0.000 0.000 0.260 23 N C 0.694 176.194 175.510 -0.016 0.000 1.191 23 N CA 0.239 53.280 53.050 -0.016 0.000 0.885 23 N CB -0.122 38.358 38.487 -0.012 0.000 1.162 23 N HN 0.497 nan 8.380 nan 0.000 0.512 24 T N -4.011 110.531 114.554 -0.020 0.000 2.915 24 T HA 0.187 4.537 4.350 -0.000 0.000 0.269 24 T C 1.520 176.210 174.700 -0.017 0.000 1.071 24 T CA 1.340 63.428 62.100 -0.020 0.000 1.132 24 T CB -0.215 68.638 68.868 -0.025 0.000 0.878 24 T HN 0.423 nan 8.240 nan 0.000 0.479 25 G N 0.794 109.584 108.800 -0.017 0.000 2.296 25 G HA2 0.150 4.110 3.960 -0.000 0.000 0.188 25 G HA3 0.150 4.110 3.960 -0.000 0.000 0.188 25 G C 0.197 175.088 174.900 -0.015 0.000 1.000 25 G CA -0.191 44.901 45.100 -0.014 0.000 0.672 25 G HN 1.021 nan 8.290 nan 0.000 0.483 26 A N 0.210 123.019 122.820 -0.018 0.000 2.331 26 A HA 0.839 5.159 4.320 -0.000 0.000 0.283 26 A C 1.064 178.636 177.584 -0.020 0.000 1.142 26 A CA 0.418 52.443 52.037 -0.019 0.000 0.812 26 A CB 0.621 19.607 19.000 -0.023 0.000 1.074 26 A HN 0.368 nan 8.150 nan 0.000 0.497 27 R N 0.585 121.074 120.500 -0.018 0.000 2.119 27 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 27 R C 0.315 176.603 176.300 -0.019 0.000 1.114 27 R CA 0.406 56.496 56.100 -0.017 0.000 1.089 27 R CB 0.277 30.570 30.300 -0.013 0.000 1.000 27 R HN 0.836 nan 8.270 nan 0.000 0.487 28 E N 1.080 121.269 120.200 -0.018 0.000 2.199 28 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 28 E C -1.311 175.277 176.600 -0.021 0.000 0.899 28 E CA -0.385 56.004 56.400 -0.019 0.000 0.772 28 E CB 1.303 30.994 29.700 -0.015 0.000 1.155 28 E HN 0.002 nan 8.360 nan 0.000 0.408 29 L N 3.630 124.838 121.223 -0.025 0.000 2.362 29 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 29 L C -0.395 176.460 176.870 -0.025 0.000 1.002 29 L CA -0.944 53.880 54.840 -0.027 0.000 0.818 29 L CB 1.998 44.036 42.059 -0.035 0.000 1.298 29 L HN 0.436 nan 8.230 nan 0.000 0.420 30 K N 2.317 122.704 120.400 -0.022 0.000 2.307 30 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 30 K C -1.046 175.542 176.600 -0.020 0.000 0.973 30 K CA -0.602 55.674 56.287 -0.019 0.000 0.846 30 K CB 1.805 34.297 32.500 -0.014 0.000 1.100 30 K HN 0.375 nan 8.250 nan 0.000 0.438 31 V N 6.559 126.460 119.914 -0.022 0.000 2.585 31 V HA 0.048 4.168 4.120 -0.000 0.000 0.296 31 V C 1.288 177.374 176.094 -0.014 0.000 1.035 31 V CA 0.277 62.563 62.300 -0.022 0.000 1.084 31 V CB 0.715 32.520 31.823 -0.030 0.000 0.953 31 V HN 0.832 nan 8.190 nan 0.000 0.483 32 I N 1.716 122.281 120.570 -0.008 0.000 3.565 32 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 32 I C 0.797 176.920 176.117 0.010 0.000 1.193 32 I CA 0.629 61.930 61.300 0.001 0.000 1.402 32 I CB 0.756 38.758 38.000 0.003 0.000 1.284 32 I HN 0.634 nan 8.210 nan 0.000 0.454 33 S N -0.372 115.336 115.700 0.014 0.000 2.596 33 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 33 S C -0.922 173.698 174.600 0.034 0.000 1.155 33 S CA -0.482 57.736 58.200 0.031 0.000 0.827 33 S CB 3.043 66.268 63.200 0.043 0.000 1.130 33 S HN -0.176 nan 8.310 nan 0.000 0.467 34 V N 2.153 122.100 119.914 0.055 0.000 2.409 34 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 34 V C -0.289 175.886 176.094 0.134 0.000 1.020 34 V CA -0.685 61.655 62.300 0.066 0.000 0.848 34 V CB 1.069 32.879 31.823 -0.022 0.000 0.990 34 V HN 0.970 nan 8.190 nan 0.000 0.430 35 H N 3.833 122.940 119.070 0.062 0.000 3.107 35 H HA 0.385 4.941 4.556 0.000 0.000 0.301 35 H C 1.280 176.668 175.328 0.100 0.000 0.981 35 H CA 1.858 57.950 56.048 0.073 0.000 1.443 35 H CB 0.496 30.295 29.762 0.062 0.000 1.479 35 H HN 1.048 nan 8.280 nan 0.000 0.564 36 G N 3.187 111.798 108.800 -0.314 0.000 2.179 36 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 36 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 36 G C -0.169 174.747 174.900 0.028 0.000 0.977 36 G CA 0.359 45.376 45.100 -0.140 0.000 0.641 36 G HN 0.718 nan 8.290 nan 0.000 0.533 37 Y N 1.990 122.258 120.300 -0.054 0.000 2.320 37 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 37 Y C 0.381 176.263 175.900 -0.029 0.000 1.190 37 Y CA -0.475 57.611 58.100 -0.023 0.000 1.215 37 Y CB 1.800 40.259 38.460 -0.001 0.000 1.221 37 Y HN 0.667 nan 8.280 nan 0.000 0.486 38 S N 3.099 118.316 115.700 -0.804 0.000 2.614 38 S HA 0.559 5.029 4.470 -0.000 0.000 0.259 38 S C -0.231 173.862 174.600 -0.845 0.000 1.118 38 S CA -0.449 57.407 58.200 -0.574 0.000 1.065 38 S CB 0.660 63.692 63.200 -0.280 0.000 1.121 38 S HN 1.041 nan 8.310 nan 0.000 0.458 39 G N 1.442 109.824 108.800 -0.698 0.000 3.086 39 G HA2 0.671 4.631 3.960 -0.000 0.000 0.159 39 G HA3 0.671 4.631 3.960 -0.000 0.000 0.159 39 G C -0.065 174.745 174.900 -0.150 0.000 1.654 39 G CA 0.108 44.985 45.100 -0.373 0.000 1.078 39 G HN 0.991 nan 8.290 nan 0.000 0.558 40 T N -1.480 113.050 114.554 -0.039 0.000 2.841 40 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 40 T C -0.756 173.944 174.700 0.000 0.000 1.166 40 T CA -0.658 61.428 62.100 -0.024 0.000 1.007 40 T CB 1.463 70.323 68.868 -0.012 0.000 1.253 40 T HN 0.477 nan 8.240 nan 0.000 0.511 41 K N 2.148 122.546 120.400 -0.003 0.000 2.530 41 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 41 K C 0.349 176.957 176.600 0.013 0.000 1.004 41 K CA 0.720 57.010 56.287 0.004 0.000 1.071 41 K CB -0.020 32.480 32.500 0.000 0.000 0.876 41 K HN 0.683 nan 8.250 nan 0.000 0.487 42 N N 0.835 119.544 118.700 0.016 0.000 2.961 42 N HA -0.234 4.506 4.740 -0.000 0.000 0.223 42 N C -0.268 175.259 175.510 0.029 0.000 0.866 42 N CA 1.243 54.305 53.050 0.019 0.000 1.030 42 N CB -0.904 37.592 38.487 0.015 0.000 1.037 42 N HN 0.743 nan 8.380 nan 0.000 0.608 43 R N 1.880 122.404 120.500 0.040 0.000 2.347 43 R HA 0.281 4.621 4.340 -0.000 0.000 0.304 43 R C 0.137 176.480 176.300 0.073 0.000 1.072 43 R CA -0.214 55.921 56.100 0.059 0.000 0.980 43 R CB 0.323 30.672 30.300 0.082 0.000 0.986 43 R HN 0.134 nan 8.270 nan 0.000 0.448 44 L N 7.646 128.903 121.223 0.057 0.000 2.369 44 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 44 L C -1.616 175.288 176.870 0.057 0.000 1.108 44 L CA -2.072 52.796 54.840 0.047 0.000 0.852 44 L CB 0.658 42.729 42.059 0.021 0.000 1.169 44 L HN 0.541 nan 8.230 nan 0.000 0.452 45 P HA -0.016 nan 4.420 nan 0.000 0.261 45 P C -1.002 176.192 177.300 -0.177 0.000 1.173 45 P CA 0.168 63.302 63.100 0.056 0.000 0.760 45 P CB 0.343 32.123 31.700 0.134 0.000 0.783 46 K N 1.807 121.923 120.400 -0.474 0.000 2.203 46 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 46 K C -1.026 175.335 176.600 -0.397 0.000 0.944 46 K CA -1.170 54.900 56.287 -0.361 0.000 0.829 46 K CB 2.255 34.611 32.500 -0.240 0.000 1.125 46 K HN 0.388 nan 8.250 nan 0.000 0.430 47 A N 1.153 123.849 122.820 -0.206 0.000 2.469 47 A HA 0.890 5.210 4.320 -0.000 0.000 0.299 47 A C -0.655 176.880 177.584 -0.082 0.000 1.098 47 A CA -0.327 51.626 52.037 -0.140 0.000 0.737 47 A CB 1.950 20.889 19.000 -0.101 0.000 1.312 47 A HN 0.946 nan 8.150 nan 0.000 0.414 48 G N -0.696 108.074 108.800 -0.050 0.000 2.731 48 G HA2 0.524 4.484 3.960 -0.000 0.000 0.309 48 G HA3 0.524 4.484 3.960 -0.000 0.000 0.309 48 G C -1.105 173.788 174.900 -0.011 0.000 1.273 48 G CA -0.842 44.242 45.100 -0.026 0.000 0.798 48 G HN 0.820 nan 8.290 nan 0.000 0.509 49 L N 0.912 122.136 121.223 0.001 0.000 2.525 49 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 49 L C 1.720 178.618 176.870 0.047 0.000 1.218 49 L CA 1.830 56.674 54.840 0.008 0.000 0.878 49 L CB 0.697 42.772 42.059 0.027 0.000 1.127 49 L HN 1.513 nan 8.230 nan 0.000 0.492 50 G N 2.040 110.886 108.800 0.078 0.000 2.184 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 50 G C 0.063 175.096 174.900 0.222 0.000 0.975 50 G CA 0.166 45.371 45.100 0.174 0.000 0.642 50 G HN 0.629 nan 8.290 nan 0.000 0.536 51 D N 0.132 120.604 120.400 0.121 0.000 2.283 51 D HA 0.524 5.164 4.640 -0.000 0.000 0.248 51 D C 0.416 176.763 176.300 0.078 0.000 1.072 51 D CA -0.047 54.020 54.000 0.111 0.000 0.929 51 D CB 1.099 41.926 40.800 0.045 0.000 1.182 51 D HN 0.326 nan 8.370 nan 0.000 0.433 52 K N 2.058 122.517 120.400 0.098 0.000 2.265 52 K HA 0.481 4.801 4.320 -0.000 0.000 0.267 52 K C -0.601 176.018 176.600 0.032 0.000 0.994 52 K CA -0.550 55.736 56.287 -0.000 0.000 0.860 52 K CB 0.405 32.900 32.500 -0.009 0.000 1.099 52 K HN 0.486 nan 8.250 nan 0.000 0.448 53 I N 0.013 120.570 120.570 -0.022 0.000 2.846 53 I HA 0.487 4.657 4.170 -0.000 0.000 0.307 53 I C -0.585 175.527 176.117 -0.008 0.000 1.053 53 I CA -0.882 60.417 61.300 -0.001 0.000 1.050 53 I CB 2.264 40.249 38.000 -0.025 0.000 1.239 53 I HN 0.314 nan 8.210 nan 0.000 0.439 54 T N 3.647 118.208 114.554 0.012 0.000 2.845 54 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 54 T C -0.150 174.545 174.700 -0.007 0.000 0.980 54 T CA -0.409 61.695 62.100 0.007 0.000 1.071 54 T CB 1.672 70.555 68.868 0.025 0.000 0.941 54 T HN 0.443 nan 8.240 nan 0.000 0.487 55 V N 2.121 122.026 119.914 -0.015 0.000 3.114 55 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 55 V C -0.334 175.750 176.094 -0.016 0.000 1.168 55 V CA -1.079 61.209 62.300 -0.020 0.000 1.015 55 V CB 2.555 34.359 31.823 -0.032 0.000 1.050 55 V HN 1.026 nan 8.190 nan 0.000 0.433 56 S N 1.153 116.844 115.700 -0.015 0.000 2.503 56 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 56 S C -0.873 173.718 174.600 -0.016 0.000 1.087 56 S CA -0.710 57.482 58.200 -0.013 0.000 1.042 56 S CB 1.758 64.953 63.200 -0.009 0.000 1.043 56 S HN 0.540 nan 8.310 nan 0.000 0.489 57 V N 3.871 123.776 119.914 -0.015 0.000 2.389 57 V HA 0.222 4.342 4.120 -0.000 0.000 0.264 57 V C 1.101 177.188 176.094 -0.013 0.000 1.049 57 V CA -0.215 62.075 62.300 -0.016 0.000 0.932 57 V CB 0.189 32.002 31.823 -0.016 0.000 1.011 57 V HN 1.128 nan 8.190 nan 0.000 0.475 58 T N 3.834 118.380 114.554 -0.013 0.000 2.937 58 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 58 T C 0.641 175.335 174.700 -0.010 0.000 1.051 58 T CA 0.946 63.039 62.100 -0.011 0.000 1.141 58 T CB 0.108 68.969 68.868 -0.011 0.000 0.879 58 T HN 0.548 nan 8.240 nan 0.000 0.459 59 K N -0.421 119.972 120.400 -0.011 0.000 2.482 59 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 59 K C -0.242 176.352 176.600 -0.011 0.000 0.969 59 K CA -0.658 55.623 56.287 -0.010 0.000 0.842 59 K CB 2.645 35.139 32.500 -0.010 0.000 1.359 59 K HN 0.264 nan 8.250 nan 0.000 0.441 60 G N -0.048 108.746 108.800 -0.010 0.000 2.302 60 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.276 60 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.276 60 G C -0.854 174.041 174.900 -0.009 0.000 1.316 60 G CA -0.570 44.523 45.100 -0.010 0.000 0.988 60 G HN 0.667 nan 8.290 nan 0.000 0.479 61 T N -0.284 114.264 114.554 -0.009 0.000 2.932 61 T HA 0.443 4.793 4.350 -0.000 0.000 0.312 61 T C -1.074 173.622 174.700 -0.007 0.000 1.071 61 T CA 0.055 62.150 62.100 -0.008 0.000 1.128 61 T CB 1.380 70.243 68.868 -0.008 0.000 0.984 61 T HN 0.261 nan 8.240 nan 0.000 0.549 62 P HA -0.139 nan 4.420 nan 0.000 0.217 62 P C 1.639 178.935 177.300 -0.006 0.000 1.151 62 P CA 1.023 64.120 63.100 -0.006 0.000 0.849 62 P CB 0.124 31.821 31.700 -0.005 0.000 0.787 63 E N -1.445 118.751 120.200 -0.006 0.000 2.072 63 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 63 E C 1.925 178.521 176.600 -0.008 0.000 0.982 63 E CA 1.085 57.481 56.400 -0.007 0.000 0.803 63 E CB -0.579 29.117 29.700 -0.007 0.000 0.755 63 E HN 0.241 nan 8.360 nan 0.000 0.453 64 M N 0.389 119.984 119.600 -0.009 0.000 2.254 64 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 64 M C 1.037 177.331 176.300 -0.011 0.000 1.066 64 M CA 0.595 55.889 55.300 -0.011 0.000 1.123 64 M CB -0.600 31.992 32.600 -0.013 0.000 1.388 64 M HN -0.102 nan 8.290 nan 0.000 0.425 65 R N 0.584 121.078 120.500 -0.010 0.000 2.698 65 R HA -0.005 4.335 4.340 -0.000 0.000 0.266 65 R C 0.646 176.941 176.300 -0.008 0.000 1.026 65 R CA 0.345 56.440 56.100 -0.009 0.000 1.102 65 R CB 0.358 30.654 30.300 -0.008 0.000 0.978 65 R HN 0.275 nan 8.270 nan 0.000 0.436 66 R N -0.009 120.486 120.500 -0.008 0.000 3.977 66 R HA -0.243 4.097 4.340 -0.000 0.000 0.428 66 R C -0.464 175.831 176.300 -0.007 0.000 1.079 66 R CA 1.210 57.305 56.100 -0.007 0.000 1.269 66 R CB -0.962 29.335 30.300 -0.005 0.000 1.856 66 R HN 0.694 nan 8.270 nan 0.000 0.551 67 Q N 0.872 120.666 119.800 -0.009 0.000 2.314 67 Q HA 0.304 4.644 4.340 -0.000 0.000 0.258 67 Q C -0.298 175.696 176.000 -0.010 0.000 0.954 67 Q CA -0.089 55.709 55.803 -0.009 0.000 0.890 67 Q CB 1.683 30.415 28.738 -0.010 0.000 1.210 67 Q HN -0.068 nan 8.270 nan 0.000 0.410 68 V N 5.749 125.659 119.914 -0.008 0.000 2.334 68 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 68 V C -0.090 175.998 176.094 -0.009 0.000 1.040 68 V CA -0.045 62.251 62.300 -0.007 0.000 0.866 68 V CB 0.053 31.875 31.823 -0.002 0.000 1.019 68 V HN 0.568 nan 8.190 nan 0.000 0.468 69 L N 3.676 124.890 121.223 -0.015 0.000 2.283 69 L HA 0.660 5.000 4.340 -0.000 0.000 0.259 69 L C 0.017 176.870 176.870 -0.027 0.000 1.027 69 L CA -0.865 53.962 54.840 -0.021 0.000 0.828 69 L CB 2.403 44.446 42.059 -0.027 0.000 1.380 69 L HN 0.428 nan 8.230 nan 0.000 0.425 70 E N 0.251 120.429 120.200 -0.037 0.000 2.283 70 E HA 0.755 5.105 4.350 -0.000 0.000 0.267 70 E C -0.862 175.688 176.600 -0.084 0.000 1.045 70 E CA -0.579 55.789 56.400 -0.052 0.000 0.884 70 E CB 2.132 31.799 29.700 -0.055 0.000 1.106 70 E HN 0.620 nan 8.360 nan 0.000 0.408 71 A N 1.106 123.861 122.820 -0.109 0.000 2.599 71 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 71 A C -1.548 175.909 177.584 -0.213 0.000 1.101 71 A CA -0.596 51.352 52.037 -0.148 0.000 0.674 71 A CB 1.507 20.442 19.000 -0.108 0.000 1.277 71 A HN 0.297 nan 8.150 nan 0.000 0.419 72 V N 0.719 120.472 119.914 -0.267 0.000 2.588 72 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 72 V C -0.290 175.683 176.094 -0.203 0.000 1.042 72 V CA -0.637 61.457 62.300 -0.343 0.000 0.877 72 V CB 1.749 33.162 31.823 -0.683 0.000 0.996 72 V HN 0.748 nan 8.190 nan 0.000 0.425 73 V N 5.753 125.586 119.914 -0.134 0.000 2.508 73 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 73 V C 0.839 176.869 176.094 -0.107 0.000 1.041 73 V CA 0.237 62.475 62.300 -0.104 0.000 1.016 73 V CB 1.170 32.950 31.823 -0.072 0.000 0.984 73 V HN 0.729 nan 8.190 nan 0.000 0.478 74 V N 4.702 124.524 119.914 -0.153 0.000 3.307 74 V HA 0.262 4.382 4.120 -0.000 0.000 0.244 74 V C 0.748 176.605 176.094 -0.394 0.000 1.196 74 V CA 0.659 62.843 62.300 -0.193 0.000 1.132 74 V CB 0.077 31.803 31.823 -0.162 0.000 0.875 74 V HN 0.844 nan 8.190 nan 0.000 0.468 75 R N 0.791 121.018 120.500 -0.455 0.000 2.651 75 R HA 0.677 5.017 4.340 -0.000 0.000 0.278 75 R C -1.252 174.815 176.300 -0.389 0.000 1.010 75 R CA -0.514 55.083 56.100 -0.838 0.000 0.896 75 R CB 2.161 31.977 30.300 -0.808 0.000 1.211 75 R HN 0.438 nan 8.270 nan 0.000 0.456 76 Q N 1.124 120.790 119.800 -0.223 0.000 2.377 76 Q HA 0.430 4.770 4.340 -0.000 0.000 0.279 76 Q C -0.333 175.770 176.000 0.173 0.000 1.049 76 Q CA -1.056 54.754 55.803 0.013 0.000 0.825 76 Q CB 2.286 31.030 28.738 0.009 0.000 1.401 76 Q HN 0.468 nan 8.270 nan 0.000 0.404 77 R N 0.498 121.063 120.500 0.108 0.000 2.092 77 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 77 R C 0.221 176.574 176.300 0.088 0.000 1.119 77 R CA 0.850 57.014 56.100 0.108 0.000 0.970 77 R CB -0.043 30.294 30.300 0.062 0.000 0.864 77 R HN 0.433 nan 8.270 nan 0.000 0.440 78 K N 2.110 122.552 120.400 0.069 0.000 2.412 78 K HA 0.072 4.392 4.320 -0.000 0.000 0.281 78 K C -2.458 174.183 176.600 0.069 0.000 1.027 78 K CA -1.870 54.449 56.287 0.052 0.000 0.989 78 K CB 0.602 33.123 32.500 0.035 0.000 0.935 78 K HN -0.210 nan 8.250 nan 0.000 0.475 79 P HA 0.084 nan 4.420 nan 0.000 0.269 79 P C -0.675 176.652 177.300 0.046 0.000 1.209 79 P CA -0.056 63.068 63.100 0.040 0.000 0.776 79 P CB 0.382 32.092 31.700 0.017 0.000 0.876 80 I N -1.272 119.327 120.570 0.049 0.000 2.892 80 I HA 0.695 4.865 4.170 -0.000 0.000 0.306 80 I C -0.597 175.538 176.117 0.030 0.000 1.078 80 I CA -1.576 59.753 61.300 0.049 0.000 1.032 80 I CB 2.798 40.845 38.000 0.078 0.000 1.229 80 I HN 0.112 nan 8.210 nan 0.000 0.435 81 R N 3.283 123.799 120.500 0.027 0.000 2.387 81 R HA 0.508 4.848 4.340 -0.000 0.000 0.314 81 R C -0.716 175.595 176.300 0.018 0.000 0.958 81 R CA -0.709 55.401 56.100 0.017 0.000 0.846 81 R CB 1.111 31.420 30.300 0.014 0.000 1.147 81 R HN 0.672 nan 8.270 nan 0.000 0.447 82 R N 3.708 124.215 120.500 0.012 0.000 2.543 82 R HA 0.208 4.548 4.340 -0.000 0.000 0.268 82 R C -1.812 174.493 176.300 0.008 0.000 1.067 82 R CA -2.230 53.877 56.100 0.012 0.000 1.142 82 R CB 0.553 30.857 30.300 0.006 0.000 1.110 82 R HN 0.532 nan 8.270 nan 0.000 0.549 83 P HA -0.132 nan 4.420 nan 0.000 0.223 83 P C 0.372 177.674 177.300 0.004 0.000 1.144 83 P CA 1.221 64.325 63.100 0.006 0.000 0.783 83 P CB 0.170 31.873 31.700 0.006 0.000 0.771 84 D N -2.263 118.138 120.400 0.002 0.000 2.340 84 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 84 D C 1.449 177.748 176.300 -0.001 0.000 1.081 84 D CA 0.488 54.488 54.000 0.000 0.000 0.842 84 D CB -0.442 40.357 40.800 -0.001 0.000 0.934 84 D HN 0.208 nan 8.370 nan 0.000 0.511 85 G N 0.253 109.054 108.800 0.000 0.000 2.317 85 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 85 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 85 G C 0.587 175.485 174.900 -0.003 0.000 1.042 85 G CA 0.243 45.343 45.100 -0.000 0.000 0.623 85 G HN 0.463 nan 8.290 nan 0.000 0.509 86 T N 3.881 118.432 114.554 -0.006 0.000 2.946 86 T HA 0.429 4.779 4.350 -0.000 0.000 0.312 86 T C 0.660 175.352 174.700 -0.013 0.000 1.066 86 T CA 0.211 62.304 62.100 -0.012 0.000 1.138 86 T CB 0.796 69.654 68.868 -0.016 0.000 1.014 86 T HN 0.398 nan 8.240 nan 0.000 0.544 87 R N 1.625 122.114 120.500 -0.019 0.000 2.536 87 R HA 0.668 5.008 4.340 -0.000 0.000 0.279 87 R C -0.804 175.470 176.300 -0.044 0.000 1.001 87 R CA -0.683 55.405 56.100 -0.020 0.000 1.027 87 R CB 1.315 31.606 30.300 -0.016 0.000 1.096 87 R HN 0.410 nan 8.270 nan 0.000 0.502 88 V N 2.429 122.313 119.914 -0.050 0.000 2.686 88 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 88 V C -0.361 175.652 176.094 -0.136 0.000 1.065 88 V CA -0.930 61.296 62.300 -0.122 0.000 0.894 88 V CB 2.091 33.839 31.823 -0.126 0.000 1.004 88 V HN 0.770 nan 8.190 nan 0.000 0.424 89 K N 2.950 123.207 120.400 -0.239 0.000 2.477 89 K HA 0.798 5.119 4.320 -0.000 0.000 0.255 89 K C -1.685 174.705 176.600 -0.349 0.000 0.952 89 K CA -0.741 55.454 56.287 -0.154 0.000 0.826 89 K CB 2.420 34.902 32.500 -0.031 0.000 1.331 89 K HN 0.288 nan 8.250 nan 0.000 0.437 90 F N 0.460 120.410 119.950 0.001 0.000 2.518 90 F HA 0.277 4.804 4.527 -0.000 0.000 0.338 90 F C 1.835 177.635 175.800 -0.001 0.000 1.065 90 F CA -0.808 57.192 58.000 0.001 0.000 1.012 90 F CB 1.094 40.094 39.000 0.001 0.000 1.297 90 F HN 0.768 nan 8.300 nan 0.000 0.489 91 E N 0.260 120.586 120.200 0.211 0.000 2.216 91 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 91 E C -0.503 176.153 176.600 0.093 0.000 0.988 91 E CA 0.939 57.404 56.400 0.110 0.000 0.834 91 E CB -0.009 29.741 29.700 0.083 0.000 0.772 91 E HN 0.771 nan 8.360 nan 0.000 0.479 92 D N -1.059 119.406 120.400 0.108 0.000 2.759 92 D HA 0.157 4.797 4.640 -0.000 0.000 0.321 92 D C -0.757 175.557 176.300 0.023 0.000 1.267 92 D CA -0.742 53.289 54.000 0.051 0.000 0.933 92 D CB -0.014 40.802 40.800 0.026 0.000 1.431 92 D HN -0.199 nan 8.370 nan 0.000 0.504 93 N N -0.609 118.085 118.700 -0.010 0.000 2.408 93 N HA 0.669 5.409 4.740 -0.000 0.000 0.280 93 N C -0.942 174.529 175.510 -0.065 0.000 1.002 93 N CA -0.379 52.644 53.050 -0.044 0.000 0.907 93 N CB 1.742 40.212 38.487 -0.029 0.000 1.161 93 N HN 0.653 nan 8.380 nan 0.000 0.488 94 A N 0.696 123.452 122.820 -0.106 0.000 2.572 94 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 94 A C -1.413 176.101 177.584 -0.116 0.000 1.072 94 A CA -0.649 51.328 52.037 -0.101 0.000 0.691 94 A CB 1.641 20.580 19.000 -0.100 0.000 1.291 94 A HN 0.680 nan 8.150 nan 0.000 0.404 95 A N 0.221 122.983 122.820 -0.097 0.000 2.556 95 A HA 0.777 5.097 4.320 -0.000 0.000 0.294 95 A C -1.384 176.141 177.584 -0.099 0.000 1.091 95 A CA -0.506 51.468 52.037 -0.106 0.000 0.704 95 A CB 1.489 20.430 19.000 -0.098 0.000 1.300 95 A HN 1.504 nan 8.150 nan 0.000 0.406 96 V N 2.362 122.206 119.914 -0.117 0.000 2.448 96 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 96 V C 0.055 176.079 176.094 -0.118 0.000 1.025 96 V CA -0.360 61.876 62.300 -0.106 0.000 0.859 96 V CB 1.419 33.180 31.823 -0.104 0.000 0.988 96 V HN 0.750 nan 8.190 nan 0.000 0.431 97 I N 4.773 125.289 120.570 -0.090 0.000 2.710 97 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 97 I C -0.120 175.940 176.117 -0.095 0.000 1.181 97 I CA 0.585 61.834 61.300 -0.086 0.000 1.430 97 I CB 0.721 38.685 38.000 -0.060 0.000 1.367 97 I HN 0.289 nan 8.210 nan 0.000 0.577 98 V N 4.764 124.615 119.914 -0.106 0.000 3.078 98 V HA 0.274 4.394 4.120 -0.000 0.000 0.311 98 V C -0.433 175.615 176.094 -0.076 0.000 1.138 98 V CA -0.750 61.486 62.300 -0.106 0.000 1.007 98 V CB 2.301 34.018 31.823 -0.176 0.000 1.045 98 V HN 0.880 nan 8.190 nan 0.000 0.432 99 D N 0.640 121.006 120.400 -0.057 0.000 2.530 99 D HA 0.210 4.850 4.640 -0.000 0.000 0.282 99 D C 0.889 177.170 176.300 -0.033 0.000 1.204 99 D CA -0.242 53.736 54.000 -0.037 0.000 1.093 99 D CB 0.541 41.326 40.800 -0.024 0.000 1.154 99 D HN 0.513 nan 8.370 nan 0.000 0.593 100 E N -0.944 119.245 120.200 -0.018 0.000 2.110 100 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 100 E C 1.053 177.649 176.600 -0.007 0.000 0.988 100 E CA 0.790 57.183 56.400 -0.011 0.000 0.804 100 E CB -0.065 29.634 29.700 -0.002 0.000 0.745 100 E HN 0.387 nan 8.360 nan 0.000 0.458 101 N N 0.538 119.237 118.700 -0.002 0.000 2.314 101 N HA -0.017 4.723 4.740 -0.000 0.000 0.200 101 N C -0.567 174.958 175.510 0.024 0.000 1.135 101 N CA 0.237 53.293 53.050 0.010 0.000 0.835 101 N CB 0.613 39.106 38.487 0.010 0.000 0.989 101 N HN 0.166 nan 8.380 nan 0.000 0.478 102 E N 0.227 120.433 120.200 0.010 0.000 3.181 102 E HA -0.128 4.222 4.350 -0.000 0.000 0.293 102 E C -1.179 175.429 176.600 0.015 0.000 0.936 102 E CA 0.514 56.927 56.400 0.022 0.000 0.975 102 E CB -0.837 28.960 29.700 0.162 0.000 1.496 102 E HN 0.354 nan 8.360 nan 0.000 0.429 103 D N 1.467 121.866 120.400 -0.003 0.000 2.198 103 D HA 0.175 4.815 4.640 -0.000 0.000 0.245 103 D C -2.138 174.146 176.300 -0.028 0.000 1.079 103 D CA -1.605 52.393 54.000 -0.004 0.000 0.854 103 D CB 0.935 41.736 40.800 0.001 0.000 1.148 103 D HN -0.070 nan 8.370 nan 0.000 0.456 104 P HA -0.036 nan 4.420 nan 0.000 0.262 104 P C 0.644 177.924 177.300 -0.034 0.000 1.182 104 P CA -0.016 63.057 63.100 -0.044 0.000 0.761 104 P CB 1.258 32.937 31.700 -0.034 0.000 0.795 105 R N 2.841 123.316 120.500 -0.040 0.000 2.115 105 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 105 R C 1.270 177.555 176.300 -0.025 0.000 1.100 105 R CA 1.182 57.263 56.100 -0.031 0.000 0.980 105 R CB -0.379 29.900 30.300 -0.034 0.000 0.875 105 R HN 0.635 nan 8.270 nan 0.000 0.445 106 G N -1.401 107.383 108.800 -0.028 0.000 2.543 106 G HA2 0.142 4.102 3.960 -0.000 0.000 0.290 106 G HA3 0.142 4.102 3.960 -0.000 0.000 0.290 106 G C 0.158 175.048 174.900 -0.017 0.000 1.310 106 G CA -0.276 44.811 45.100 -0.022 0.000 1.025 106 G HN 0.137 nan 8.290 nan 0.000 0.502 107 T N -0.320 114.225 114.554 -0.014 0.000 3.023 107 T HA 0.226 4.576 4.350 -0.000 0.000 0.249 107 T C 0.376 175.070 174.700 -0.009 0.000 1.050 107 T CA 0.706 62.800 62.100 -0.010 0.000 1.088 107 T CB 0.077 68.941 68.868 -0.008 0.000 0.946 107 T HN 0.545 nan 8.240 nan 0.000 0.480 108 E N 0.419 120.613 120.200 -0.011 0.000 2.340 108 E HA 0.563 4.913 4.350 -0.000 0.000 0.273 108 E C -1.377 175.215 176.600 -0.013 0.000 0.891 108 E CA -0.598 55.797 56.400 -0.009 0.000 0.757 108 E CB 2.315 32.011 29.700 -0.006 0.000 1.231 108 E HN 0.104 nan 8.360 nan 0.000 0.439 109 L N 1.754 122.970 121.223 -0.011 0.000 2.343 109 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 109 L C -0.188 176.676 176.870 -0.011 0.000 1.056 109 L CA -0.814 54.017 54.840 -0.016 0.000 0.804 109 L CB 0.902 42.952 42.059 -0.015 0.000 1.203 109 L HN 0.319 nan 8.230 nan 0.000 0.440 110 K N 2.145 122.537 120.400 -0.015 0.000 2.367 110 K HA 0.642 4.962 4.320 -0.000 0.000 0.263 110 K C 0.080 176.677 176.600 -0.005 0.000 1.000 110 K CA -0.299 55.983 56.287 -0.008 0.000 0.891 110 K CB 1.667 34.161 32.500 -0.010 0.000 1.117 110 K HN 0.853 nan 8.250 nan 0.000 0.443 111 G N 3.618 112.422 108.800 0.007 0.000 2.631 111 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.504 111 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.504 111 G C -2.874 172.044 174.900 0.030 0.000 1.306 111 G CA -1.196 43.917 45.100 0.021 0.000 0.897 111 G HN 0.411 nan 8.290 nan 0.000 0.520 112 P HA 0.658 nan 4.420 nan 0.000 0.274 112 P C -0.047 177.297 177.300 0.074 0.000 1.260 112 P CA -0.146 63.014 63.100 0.100 0.000 0.793 112 P CB 0.884 32.692 31.700 0.181 0.000 1.048 113 I N -1.525 119.110 120.570 0.109 0.000 3.006 113 I HA 0.403 4.573 4.170 -0.000 0.000 0.306 113 I C -0.405 175.804 176.117 0.153 0.000 1.250 113 I CA -1.427 59.901 61.300 0.046 0.000 0.996 113 I CB 2.248 40.261 38.000 0.022 0.000 1.261 113 I HN 0.305 nan 8.210 nan 0.000 0.442 114 A N 2.912 125.800 122.820 0.113 0.000 2.328 114 A HA 0.378 4.698 4.320 -0.000 0.000 0.284 114 A C 1.175 178.833 177.584 0.123 0.000 1.160 114 A CA -0.452 51.718 52.037 0.221 0.000 0.818 114 A CB 0.366 19.497 19.000 0.218 0.000 1.087 114 A HN 0.933 nan 8.150 nan 0.000 0.504 115 R N 1.543 122.110 120.500 0.112 0.000 2.170 115 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 115 R C 0.652 176.986 176.300 0.057 0.000 1.145 115 R CA 2.101 58.243 56.100 0.070 0.000 0.984 115 R CB -0.302 30.031 30.300 0.055 0.000 0.869 115 R HN 0.650 nan 8.270 nan 0.000 0.455 116 E N 0.838 121.077 120.200 0.066 0.000 2.204 116 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 116 E C 1.857 178.482 176.600 0.042 0.000 0.990 116 E CA 1.253 57.681 56.400 0.047 0.000 0.821 116 E CB 0.044 29.779 29.700 0.058 0.000 0.750 116 E HN 0.225 nan 8.360 nan 0.000 0.477 117 V N 0.322 120.279 119.914 0.070 0.000 2.970 117 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 117 V C 2.064 178.215 176.094 0.096 0.000 1.100 117 V CA 1.397 63.767 62.300 0.116 0.000 1.122 117 V CB -0.667 31.234 31.823 0.129 0.000 0.721 117 V HN 0.306 nan 8.190 nan 0.000 0.483 118 A N -0.603 122.248 122.820 0.051 0.000 1.929 118 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 118 A C 2.180 179.752 177.584 -0.020 0.000 1.176 118 A CA 1.226 53.281 52.037 0.030 0.000 0.628 118 A CB -0.375 18.642 19.000 0.027 0.000 0.816 118 A HN 0.550 nan 8.150 nan 0.000 0.444 119 Q N -1.049 118.727 119.800 -0.040 0.000 2.364 119 Q HA -0.092 4.248 4.340 -0.000 0.000 0.209 119 Q C 2.062 177.963 176.000 -0.165 0.000 0.977 119 Q CA 1.029 56.786 55.803 -0.076 0.000 0.885 119 Q CB 0.007 28.711 28.738 -0.056 0.000 0.941 119 Q HN 0.615 nan 8.270 nan 0.000 0.464 120 R N -1.163 119.173 120.500 -0.273 0.000 2.140 120 R HA 0.132 4.472 4.340 -0.000 0.000 0.200 120 R C -0.110 175.704 176.300 -0.809 0.000 1.069 120 R CA 0.251 55.965 56.100 -0.643 0.000 1.088 120 R CB 0.675 30.397 30.300 -0.965 0.000 1.012 120 R HN 0.014 nan 8.270 nan 0.000 0.500 121 F N 0.114 120.055 119.950 -0.015 0.000 2.363 121 F HA 0.346 4.873 4.527 -0.000 0.000 0.366 121 F C 1.203 176.995 175.800 -0.014 0.000 1.083 121 F CA -0.791 57.198 58.000 -0.019 0.000 1.176 121 F CB 1.438 40.422 39.000 -0.026 0.000 1.432 121 F HN 0.083 nan 8.300 nan 0.000 0.482 122 G N 0.730 109.575 108.800 0.076 0.000 2.422 122 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 122 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 122 G C 1.687 176.623 174.900 0.061 0.000 1.146 122 G CA 1.138 46.268 45.100 0.050 0.000 0.769 122 G HN 0.568 nan 8.290 nan 0.000 0.547 123 S N 0.022 115.765 115.700 0.073 0.000 2.453 123 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 123 S C 2.151 176.780 174.600 0.048 0.000 1.005 123 S CA 1.074 59.305 58.200 0.052 0.000 0.949 123 S CB -0.006 63.221 63.200 0.045 0.000 0.774 123 S HN 0.112 nan 8.310 nan 0.000 0.510 124 V N 2.058 122.017 119.914 0.074 0.000 2.379 124 V HA 0.066 4.186 4.120 -0.000 0.000 0.243 124 V C 3.065 179.184 176.094 0.042 0.000 1.035 124 V CA 1.379 63.704 62.300 0.043 0.000 1.035 124 V CB -1.293 30.553 31.823 0.039 0.000 0.673 124 V HN 0.604 nan 8.190 nan 0.000 0.457 125 A N 0.896 123.756 122.820 0.066 0.000 1.933 125 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 125 A C 2.175 179.780 177.584 0.034 0.000 1.175 125 A CA 1.884 53.951 52.037 0.050 0.000 0.628 125 A CB -0.727 18.307 19.000 0.056 0.000 0.814 125 A HN 0.681 nan 8.150 nan 0.000 0.444 126 S N -1.218 114.501 115.700 0.032 0.000 3.009 126 S HA 0.495 4.965 4.470 -0.000 0.000 0.243 126 S C 0.710 175.320 174.600 0.017 0.000 1.012 126 S CA 0.511 58.724 58.200 0.022 0.000 1.113 126 S CB -0.148 63.064 63.200 0.020 0.000 0.827 126 S HN 1.088 nan 8.310 nan 0.000 0.495 127 A N -0.439 122.390 122.820 0.016 0.000 2.733 127 A HA 0.759 5.079 4.320 -0.000 0.000 0.232 127 A C 0.756 178.345 177.584 0.008 0.000 1.251 127 A CA 0.151 52.193 52.037 0.009 0.000 1.015 127 A CB -0.167 18.836 19.000 0.004 0.000 1.291 127 A HN 0.794 nan 8.150 nan 0.000 0.595 128 A N 0.182 123.010 122.820 0.014 0.000 2.407 128 A HA 0.511 4.831 4.320 -0.000 0.000 0.248 128 A C 1.209 178.802 177.584 0.016 0.000 1.082 128 A CA 0.823 52.869 52.037 0.015 0.000 0.785 128 A CB 0.121 19.135 19.000 0.023 0.000 1.020 128 A HN 0.343 nan 8.150 nan 0.000 0.489 129 T N 1.178 115.741 114.554 0.016 0.000 2.983 129 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 129 T C 0.466 175.180 174.700 0.022 0.000 1.037 129 T CA 0.965 63.075 62.100 0.016 0.000 1.142 129 T CB -0.111 68.766 68.868 0.015 0.000 0.876 129 T HN 0.611 nan 8.240 nan 0.000 0.455 130 M N 1.114 120.732 119.600 0.030 0.000 2.267 130 M HA 0.500 4.980 4.480 -0.000 0.000 0.289 130 M C -1.610 174.723 176.300 0.054 0.000 1.043 130 M CA -0.379 54.945 55.300 0.040 0.000 0.928 130 M CB 3.064 35.691 32.600 0.045 0.000 1.613 130 M HN -0.021 nan 8.290 nan 0.000 0.450 131 I N 3.792 124.394 120.570 0.052 0.000 2.437 131 I HA 0.451 4.621 4.170 -0.000 0.000 0.279 131 I C -0.443 175.714 176.117 0.068 0.000 1.028 131 I CA -0.757 60.581 61.300 0.065 0.000 1.142 131 I CB 1.134 39.163 38.000 0.049 0.000 1.266 131 I HN 0.408 nan 8.210 nan 0.000 0.461 132 V N 0.000 119.974 119.914 0.100 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.344 62.300 0.074 0.000 1.235 132 V CB 0.000 31.860 31.823 0.062 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556