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 2wdj_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N -0.565 120.657 121.223 -0.001 0.000 2.416 6 L HA 0.785 5.125 4.340 -0.000 0.000 0.263 6 L C 1.277 178.146 176.870 -0.001 0.000 1.065 6 L CA -0.844 53.995 54.840 -0.001 0.000 0.798 6 L CB 0.879 42.937 42.059 -0.001 0.000 1.267 6 L HN 0.353 nan 8.230 nan 0.000 0.467 7 R N 1.024 121.523 120.500 -0.001 0.000 2.055 7 R HA 0.185 4.525 4.340 -0.000 0.000 0.221 7 R C -1.633 174.667 176.300 -0.001 0.000 1.154 7 R CA 0.297 56.396 56.100 -0.001 0.000 0.975 7 R CB -1.605 28.694 30.300 -0.001 0.000 0.869 7 R HN 0.637 nan 8.270 nan 0.000 0.437 8 P HA 0.114 nan 4.420 nan 0.000 0.252 8 P C -1.302 175.997 177.300 -0.001 0.000 1.694 8 P CA 0.602 63.701 63.100 -0.001 0.000 1.163 8 P CB -0.217 31.482 31.700 -0.001 0.000 1.934 9 N N 1.740 120.439 118.700 -0.001 0.000 2.482 9 N HA -0.014 4.726 4.740 -0.000 0.000 0.323 9 N C -1.626 173.883 175.510 -0.001 0.000 0.737 9 N CA 0.016 53.065 53.050 -0.001 0.000 0.805 9 N CB -1.436 37.050 38.487 -0.001 0.000 2.448 9 N HN -0.095 nan 8.380 nan 0.000 1.180 10 P HA 0.033 nan 4.420 nan 0.000 0.219 10 P C 0.740 178.039 177.300 -0.001 0.000 1.145 10 P CA 1.806 64.906 63.100 -0.001 0.000 0.813 10 P CB -0.625 31.074 31.700 -0.001 0.000 0.771 11 G N 0.513 109.312 108.800 -0.001 0.000 2.909 11 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.290 11 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.290 11 G C 0.318 175.217 174.900 -0.001 0.000 0.323 11 G CA 0.026 45.125 45.100 -0.001 0.000 1.187 11 G HN 0.490 nan 8.290 nan 0.000 0.193 12 A N 2.980 125.799 122.820 -0.001 0.000 2.580 12 A HA 0.273 4.593 4.320 -0.000 0.000 0.244 12 A C 1.126 178.709 177.584 -0.001 0.000 1.045 12 A CA 0.524 52.561 52.037 -0.001 0.000 0.761 12 A CB -0.167 18.833 19.000 -0.001 0.000 0.962 12 A HN 1.268 nan 8.150 nan 0.000 0.512 13 N N 2.203 120.902 118.700 -0.001 0.000 2.260 13 N HA 0.030 4.770 4.740 -0.000 0.000 0.230 13 N C 0.844 176.353 175.510 -0.001 0.000 1.323 13 N CA 0.070 53.120 53.050 -0.001 0.000 0.897 13 N CB 0.333 38.820 38.487 -0.001 0.000 1.146 13 N HN 0.648 nan 8.380 nan 0.000 0.460 14 K N -0.452 119.948 120.400 -0.001 0.000 2.635 14 K HA -0.295 4.025 4.320 -0.000 0.000 0.203 14 K C -0.006 176.594 176.600 -0.001 0.000 0.873 14 K CA 2.090 58.377 56.287 -0.001 0.000 0.919 14 K CB -0.441 32.058 32.500 -0.001 0.000 1.309 14 K HN 0.641 nan 8.250 nan 0.000 0.542 15 R N 0.168 120.668 120.500 -0.001 0.000 2.412 15 R HA 0.188 4.528 4.340 -0.000 0.000 0.304 15 R C 0.333 176.633 176.300 -0.000 0.000 1.066 15 R CA -0.453 55.647 56.100 -0.000 0.000 0.923 15 R CB 1.424 31.724 30.300 0.000 0.000 1.156 15 R HN 0.237 nan 8.270 nan 0.000 0.513 16 R N 1.316 121.816 120.500 -0.001 0.000 2.243 16 R HA 0.213 4.553 4.340 -0.000 0.000 0.193 16 R C 1.080 177.380 176.300 -0.000 0.000 0.933 16 R CA 0.100 56.200 56.100 -0.000 0.000 1.105 16 R CB -0.104 30.195 30.300 -0.001 0.000 1.169 16 R HN 0.435 nan 8.270 nan 0.000 0.599 17 K N -0.172 120.227 120.400 -0.001 0.000 3.507 17 K HA -0.373 3.946 4.320 -0.000 0.000 0.306 17 K C 0.949 177.549 176.600 -0.001 0.000 1.228 17 K CA 1.267 57.553 56.287 -0.001 0.000 1.016 17 K CB -0.504 31.996 32.500 -0.000 0.000 1.305 17 K HN 0.244 nan 8.250 nan 0.000 0.417 18 R N 0.194 120.694 120.500 -0.000 0.000 2.506 18 R HA -0.237 4.103 4.340 -0.000 0.000 0.216 18 R C 0.809 177.109 176.300 0.000 0.000 0.900 18 R CA 2.124 58.224 56.100 0.000 0.000 0.778 18 R CB -2.124 28.175 30.300 -0.000 0.000 0.885 18 R HN 0.578 nan 8.270 nan 0.000 0.408 19 V N -0.174 119.739 119.914 -0.001 0.000 2.613 19 V HA 0.141 4.261 4.120 -0.000 0.000 0.289 19 V C 1.328 177.421 176.094 -0.001 0.000 0.985 19 V CA 0.348 62.647 62.300 -0.002 0.000 1.181 19 V CB -0.385 31.435 31.823 -0.005 0.000 0.883 19 V HN 0.352 nan 8.190 nan 0.000 0.465 20 G N 4.575 113.375 108.800 0.001 0.000 2.486 20 G HA2 0.287 4.247 3.960 -0.000 0.000 0.272 20 G HA3 0.287 4.247 3.960 -0.000 0.000 0.272 20 G C 0.037 174.937 174.900 0.001 0.000 1.426 20 G CA -0.837 44.264 45.100 0.003 0.000 1.058 20 G HN 0.918 nan 8.290 nan 0.000 0.531 21 R N -0.114 120.388 120.500 0.003 0.000 2.239 21 R HA 0.432 4.772 4.340 -0.000 0.000 0.332 21 R C -0.227 176.074 176.300 0.000 0.000 0.988 21 R CA -0.317 55.783 56.100 -0.001 0.000 0.859 21 R CB 0.604 30.903 30.300 -0.002 0.000 1.148 21 R HN 0.526 nan 8.270 nan 0.000 0.482 22 G N 4.561 113.360 108.800 -0.001 0.000 2.377 22 G HA2 0.345 4.305 3.960 -0.000 0.000 0.316 22 G HA3 0.345 4.305 3.960 -0.000 0.000 0.316 22 G C -2.354 172.545 174.900 -0.001 0.000 1.115 22 G CA -1.199 43.901 45.100 0.001 0.000 0.952 22 G HN 0.453 nan 8.290 nan 0.000 0.441 23 P HA 0.312 nan 4.420 nan 0.000 0.219 23 P C 0.201 177.503 177.300 0.003 0.000 1.832 23 P CA -0.151 62.948 63.100 -0.002 0.000 1.014 23 P CB 1.000 32.695 31.700 -0.008 0.000 1.939 24 G N 0.631 109.434 108.800 0.006 0.000 3.446 24 G HA2 0.501 4.461 3.960 -0.000 0.000 0.314 24 G HA3 0.501 4.461 3.960 -0.000 0.000 0.314 24 G C -0.904 174.003 174.900 0.011 0.000 1.539 24 G CA -0.445 44.659 45.100 0.007 0.000 0.848 24 G HN 0.311 nan 8.290 nan 0.000 0.488 25 S N -0.709 115.000 115.700 0.016 0.000 2.675 25 S HA 0.464 4.934 4.470 -0.000 0.000 0.297 25 S C 1.095 175.716 174.600 0.034 0.000 1.035 25 S CA 0.212 58.427 58.200 0.025 0.000 0.852 25 S CB 0.804 64.022 63.200 0.030 0.000 1.051 25 S HN 1.344 nan 8.310 nan 0.000 0.451 26 G N 0.696 109.516 108.800 0.034 0.000 2.503 26 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.221 26 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.221 26 G C 0.500 175.426 174.900 0.045 0.000 1.131 26 G CA 1.373 46.489 45.100 0.027 0.000 0.756 26 G HN 1.043 nan 8.290 nan 0.000 0.572 27 H N -1.174 117.890 119.070 -0.009 0.000 2.638 27 H HA 0.507 5.063 4.556 -0.000 0.000 0.317 27 H C 0.727 176.047 175.328 -0.014 0.000 1.006 27 H CA -0.081 55.961 56.048 -0.011 0.000 1.222 27 H CB 0.883 30.640 29.762 -0.009 0.000 1.419 27 H HN 0.277 nan 8.280 nan 0.000 0.489 28 G N 3.930 112.899 108.800 0.281 0.000 1.672 28 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.110 28 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.110 28 G C -1.113 173.820 174.900 0.055 0.000 1.946 28 G CA -0.588 44.600 45.100 0.147 0.000 1.302 28 G HN 0.441 nan 8.290 nan 0.000 0.416 29 K N 2.133 122.546 120.400 0.022 0.000 2.950 29 K HA 0.575 4.895 4.320 -0.000 0.000 0.199 29 K C 0.145 176.741 176.600 -0.006 0.000 1.144 29 K CA 0.081 56.361 56.287 -0.011 0.000 0.983 29 K CB 1.248 33.724 32.500 -0.041 0.000 1.187 29 K HN 0.534 nan 8.250 nan 0.000 0.595 30 T N -0.352 114.200 114.554 -0.003 0.000 3.568 30 T HA 0.212 4.562 4.350 -0.000 0.000 0.406 30 T C 1.757 176.455 174.700 -0.004 0.000 1.191 30 T CA -0.004 62.095 62.100 -0.001 0.000 1.041 30 T CB 0.088 68.953 68.868 -0.005 0.000 1.593 30 T HN 0.439 nan 8.240 nan 0.000 0.529 31 A N 1.267 124.086 122.820 -0.002 0.000 2.433 31 A HA -0.378 3.942 4.320 -0.000 0.000 0.272 31 A C 2.326 179.912 177.584 0.003 0.000 3.197 31 A CA 4.363 56.400 52.037 -0.001 0.000 1.025 31 A CB -2.439 16.559 19.000 -0.003 0.000 0.472 31 A HN 1.284 nan 8.150 nan 0.000 0.422 32 T N -2.882 111.674 114.554 0.003 0.000 2.918 32 T HA 0.077 4.427 4.350 -0.000 0.000 0.271 32 T C 0.815 175.524 174.700 0.015 0.000 1.104 32 T CA 1.798 63.904 62.100 0.011 0.000 1.114 32 T CB -0.371 68.506 68.868 0.014 0.000 0.855 32 T HN 1.641 nan 8.240 nan 0.000 0.518 33 R N 0.190 120.692 120.500 0.004 0.000 1.094 33 R HA -0.011 4.329 4.340 -0.000 0.000 0.425 33 R C 0.371 176.665 176.300 -0.010 0.000 1.354 33 R CA 0.663 56.764 56.100 0.001 0.000 1.170 33 R CB -1.477 28.832 30.300 0.015 0.000 3.409 33 R HN 0.861 nan 8.270 nan 0.000 0.505 34 G N 4.981 113.745 108.800 -0.060 0.000 2.924 34 G HA2 0.052 4.012 3.960 -0.000 0.000 0.327 34 G HA3 0.052 4.012 3.960 -0.000 0.000 0.327 34 G C -0.137 174.656 174.900 -0.178 0.000 0.238 34 G CA 1.431 46.416 45.100 -0.191 0.000 1.219 34 G HN 1.007 nan 8.290 nan 0.000 0.261 35 H N 0.178 119.253 119.070 0.007 0.000 3.254 35 H HA -0.163 4.392 4.556 -0.000 0.000 0.151 35 H C 1.005 176.336 175.328 0.005 0.000 1.029 35 H CA 0.511 56.563 56.048 0.006 0.000 1.013 35 H CB -0.946 28.820 29.762 0.007 0.000 1.923 35 H HN 0.975 nan 8.280 nan 0.000 0.283 36 K N -1.808 118.686 120.400 0.157 0.000 5.647 36 K HA -0.103 4.217 4.320 -0.000 0.000 0.463 36 K C 0.812 177.441 176.600 0.048 0.000 1.759 36 K CA 1.568 57.901 56.287 0.077 0.000 0.955 36 K CB -1.691 30.849 32.500 0.067 0.000 1.358 36 K HN 1.809 nan 8.250 nan 0.000 0.433 37 G N 1.523 110.342 108.800 0.032 0.000 2.147 37 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 37 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 37 G C 0.172 175.082 174.900 0.016 0.000 1.005 37 G CA 2.076 47.188 45.100 0.020 0.000 0.713 37 G HN 0.743 nan 8.290 nan 0.000 0.515 38 Q N -2.553 117.256 119.800 0.016 0.000 1.906 38 Q HA 0.784 5.124 4.340 -0.000 0.000 0.173 38 Q C -0.123 175.882 176.000 0.008 0.000 0.547 38 Q CA -0.496 55.313 55.803 0.011 0.000 0.613 38 Q CB 0.897 29.642 28.738 0.011 0.000 1.757 38 Q HN 0.093 nan 8.270 nan 0.000 0.235 39 K N -0.394 120.010 120.400 0.006 0.000 2.653 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.274 39 K C -1.446 175.155 176.600 0.001 0.000 0.974 39 K CA 0.339 56.628 56.287 0.003 0.000 0.868 39 K CB 1.796 34.296 32.500 0.001 0.000 1.408 39 K HN 0.569 nan 8.250 nan 0.000 0.397 40 S N 1.758 117.457 115.700 -0.000 0.000 3.929 40 S HA -0.132 4.338 4.470 -0.000 0.000 0.351 40 S C -0.943 173.657 174.600 -0.001 0.000 1.021 40 S CA 1.013 59.211 58.200 -0.003 0.000 1.049 40 S CB -0.623 62.573 63.200 -0.007 0.000 0.872 40 S HN 0.463 nan 8.310 nan 0.000 0.479 41 R N 0.399 120.901 120.500 0.004 0.000 3.107 41 R HA 0.265 4.605 4.340 -0.000 0.000 0.224 41 R C 0.106 176.413 176.300 0.012 0.000 1.734 41 R CA 0.403 56.508 56.100 0.009 0.000 1.303 41 R CB 0.088 30.398 30.300 0.015 0.000 1.570 41 R HN 0.469 nan 8.270 nan 0.000 0.606 42 S N -1.794 113.912 115.700 0.009 0.000 2.583 42 S HA 0.279 4.749 4.470 -0.000 0.000 0.264 42 S C 0.605 175.210 174.600 0.008 0.000 1.008 42 S CA 0.131 58.336 58.200 0.009 0.000 1.435 42 S CB 1.635 64.838 63.200 0.005 0.000 1.236 42 S HN 0.629 nan 8.310 nan 0.000 0.669 43 G N 0.383 109.187 108.800 0.008 0.000 2.409 43 G HA2 0.519 4.479 3.960 -0.000 0.000 0.231 43 G HA3 0.519 4.479 3.960 -0.000 0.000 0.231 43 G C 0.251 175.155 174.900 0.006 0.000 3.185 43 G CA 0.060 45.164 45.100 0.007 0.000 0.941 43 G HN 1.721 nan 8.290 nan 0.000 0.556 44 G N -0.757 108.047 108.800 0.007 0.000 2.719 44 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 44 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 44 G C -0.796 174.106 174.900 0.003 0.000 1.201 44 G CA -0.148 44.956 45.100 0.007 0.000 0.768 44 G HN 1.602 nan 8.290 nan 0.000 0.629 45 L N 0.369 121.596 121.223 0.007 0.000 2.568 45 L HA 0.667 5.007 4.340 -0.000 0.000 0.257 45 L C 1.301 178.180 176.870 0.014 0.000 1.024 45 L CA -0.941 53.901 54.840 0.003 0.000 0.854 45 L CB 1.815 43.876 42.059 0.003 0.000 1.460 45 L HN 0.704 nan 8.230 nan 0.000 0.409 46 K N 0.286 120.690 120.400 0.006 0.000 2.044 46 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 46 K C 0.542 177.220 176.600 0.129 0.000 1.049 46 K CA 2.314 58.614 56.287 0.023 0.000 0.927 46 K CB 0.061 32.533 32.500 -0.047 0.000 0.713 46 K HN 0.688 nan 8.250 nan 0.000 0.443 47 D N -3.340 117.129 120.400 0.114 0.000 2.290 47 D HA 0.077 4.717 4.640 -0.000 0.000 0.091 47 D C -1.487 174.849 176.300 0.059 0.000 1.422 47 D CA 0.294 54.366 54.000 0.121 0.000 1.340 47 D CB -0.507 40.411 40.800 0.196 0.000 2.473 47 D HN 0.052 nan 8.370 nan 0.000 0.196 48 P HA 0.156 nan 4.420 nan 0.000 0.214 48 P C 0.929 178.261 177.300 0.053 0.000 1.163 48 P CA 0.448 63.587 63.100 0.065 0.000 0.881 48 P CB 1.168 32.889 31.700 0.035 0.000 0.775 49 R N -0.242 120.267 120.500 0.014 0.000 3.602 49 R HA -0.295 4.045 4.340 -0.000 0.000 0.534 49 R C 2.328 178.610 176.300 -0.031 0.000 0.243 49 R CA 3.076 59.166 56.100 -0.017 0.000 1.577 49 R CB -1.455 28.821 30.300 -0.039 0.000 0.837 49 R HN 0.352 nan 8.270 nan 0.000 0.592 50 R N 0.300 120.742 120.500 -0.097 0.000 2.075 50 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 50 R C 0.819 177.089 176.300 -0.050 0.000 1.114 50 R CA 0.917 56.930 56.100 -0.145 0.000 0.972 50 R CB -0.271 29.833 30.300 -0.327 0.000 0.869 50 R HN 0.087 nan 8.270 nan 0.000 0.437 51 F N 2.208 122.154 119.950 -0.006 0.000 2.440 51 F HA 0.210 4.737 4.527 -0.000 0.000 0.323 51 F C 0.448 176.244 175.800 -0.006 0.000 1.192 51 F CA -0.096 57.901 58.000 -0.006 0.000 1.252 51 F CB 0.325 39.322 39.000 -0.006 0.000 1.214 51 F HN 0.130 nan 8.300 nan 0.000 0.578 52 E N -0.263 120.095 120.200 0.264 0.000 8.643 52 E HA 0.061 4.411 4.350 -0.000 0.000 0.478 52 E C 0.431 177.063 176.600 0.053 0.000 1.175 52 E CA 0.939 57.394 56.400 0.090 0.000 2.097 52 E CB -1.306 28.426 29.700 0.054 0.000 1.001 52 E HN 0.922 nan 8.360 nan 0.000 0.262 53 G N -0.387 108.423 108.800 0.017 0.000 3.031 53 G HA2 0.212 4.172 3.960 -0.000 0.000 0.198 53 G HA3 0.212 4.172 3.960 -0.000 0.000 0.198 53 G C 0.903 175.800 174.900 -0.006 0.000 1.242 53 G CA 0.922 46.026 45.100 0.008 0.000 0.878 53 G HN 1.896 nan 8.290 nan 0.000 0.493 54 G N -0.076 108.724 108.800 -0.001 0.000 2.135 54 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.183 54 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.183 54 G C 0.632 175.534 174.900 0.004 0.000 1.004 54 G CA 1.346 46.438 45.100 -0.013 0.000 0.677 54 G HN 0.795 nan 8.290 nan 0.000 0.512 55 R N -0.119 120.392 120.500 0.018 0.000 1.909 55 R HA 0.509 4.849 4.340 -0.000 0.000 0.173 55 R C 1.215 177.531 176.300 0.027 0.000 1.536 55 R CA 1.144 57.255 56.100 0.020 0.000 1.352 55 R CB 0.002 30.315 30.300 0.022 0.000 0.888 55 R HN 0.242 nan 8.270 nan 0.000 0.503 56 S N -0.717 115.004 115.700 0.035 0.000 3.029 56 S HA 0.065 4.535 4.470 -0.000 0.000 0.244 56 S C -0.173 174.453 174.600 0.043 0.000 0.814 56 S CA 0.352 58.575 58.200 0.037 0.000 1.148 56 S CB 0.860 64.075 63.200 0.024 0.000 1.253 56 S HN 0.746 nan 8.310 nan 0.000 0.555 57 T N 0.255 114.844 114.554 0.060 0.000 13.499 57 T HA -0.320 4.030 4.350 -0.000 0.000 0.419 57 T C 0.423 175.142 174.700 0.031 0.000 1.441 57 T CA 2.029 64.165 62.100 0.060 0.000 2.353 57 T CB -1.500 67.403 68.868 0.060 0.000 2.795 57 T HN 0.829 nan 8.240 nan 0.000 0.547 58 T N 0.712 115.278 114.554 0.020 0.000 3.874 58 T HA 0.367 4.717 4.350 -0.000 0.000 0.152 58 T C -0.177 174.525 174.700 0.003 0.000 0.489 58 T CA 0.221 62.327 62.100 0.010 0.000 0.891 58 T CB -0.565 68.306 68.868 0.005 0.000 1.383 58 T HN 0.942 nan 8.240 nan 0.000 0.523 59 L N 0.977 122.204 121.223 0.007 0.000 3.184 59 L HA 0.512 4.852 4.340 -0.000 0.000 0.283 59 L C 1.599 178.472 176.870 0.005 0.000 1.218 59 L CA 0.008 54.848 54.840 0.001 0.000 1.028 59 L CB 0.002 42.064 42.059 0.005 0.000 1.400 59 L HN 0.430 nan 8.230 nan 0.000 0.591 60 M N -0.103 119.501 119.600 0.007 0.000 2.349 60 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 60 M C 0.315 176.617 176.300 0.003 0.000 1.076 60 M CA 0.359 55.663 55.300 0.007 0.000 1.126 60 M CB -0.324 32.281 32.600 0.008 0.000 1.392 60 M HN 0.228 nan 8.290 nan 0.000 0.440 61 R N 3.215 123.716 120.500 0.001 0.000 2.446 61 R HA 0.240 4.580 4.340 -0.000 0.000 0.314 61 R C -0.077 176.222 176.300 -0.002 0.000 1.003 61 R CA 0.103 56.203 56.100 -0.001 0.000 1.018 61 R CB -1.285 29.013 30.300 -0.003 0.000 0.945 61 R HN 0.376 nan 8.270 nan 0.000 0.419 62 L N 1.030 122.252 121.223 -0.001 0.000 2.464 62 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 62 L C -1.429 175.440 176.870 -0.003 0.000 1.199 62 L CA -1.531 53.308 54.840 -0.001 0.000 0.818 62 L CB 0.151 42.210 42.059 -0.000 0.000 1.102 62 L HN 0.553 nan 8.230 nan 0.000 0.473 63 P HA 0.121 nan 4.420 nan 0.000 0.206 63 P C 0.148 177.447 177.300 -0.003 0.000 1.854 63 P CA -0.464 62.634 63.100 -0.004 0.000 0.969 63 P CB 0.662 32.359 31.700 -0.005 0.000 1.843 64 K N 1.826 122.225 120.400 -0.002 0.000 2.520 64 K HA -0.149 4.171 4.320 -0.000 0.000 0.197 64 K C 1.169 177.768 176.600 -0.001 0.000 1.044 64 K CA 0.496 56.782 56.287 -0.001 0.000 0.938 64 K CB -0.178 32.322 32.500 -0.001 0.000 0.767 64 K HN 0.188 nan 8.250 nan 0.000 0.481 65 R N 1.344 121.843 120.500 -0.002 0.000 2.808 65 R HA -0.009 4.331 4.340 -0.000 0.000 0.215 65 R C 0.186 176.485 176.300 -0.002 0.000 1.569 65 R CA 0.183 56.282 56.100 -0.003 0.000 1.396 65 R CB -0.897 29.400 30.300 -0.004 0.000 1.048 65 R HN 0.233 nan 8.270 nan 0.000 0.501 66 G N 0.898 109.697 108.800 -0.002 0.000 2.568 66 G HA2 0.044 4.004 3.960 -0.000 0.000 0.231 66 G HA3 0.044 4.004 3.960 -0.000 0.000 0.231 66 G C 0.020 174.919 174.900 -0.001 0.000 1.261 66 G CA 0.245 45.344 45.100 -0.001 0.000 0.855 66 G HN 0.648 nan 8.290 nan 0.000 0.576 67 M N 0.084 119.684 119.600 -0.001 0.000 3.997 67 M HA -0.134 4.346 4.480 -0.000 0.000 0.158 67 M C -0.457 175.842 176.300 -0.002 0.000 1.522 67 M CA 0.286 55.585 55.300 -0.001 0.000 1.081 67 M CB -0.956 31.645 32.600 0.001 0.000 1.342 67 M HN 0.569 nan 8.290 nan 0.000 0.252 68 Q N 3.159 122.957 119.800 -0.003 0.000 2.217 68 Q HA 0.653 4.993 4.340 -0.000 0.000 0.340 68 Q C 0.315 176.311 176.000 -0.006 0.000 0.893 68 Q CA 0.259 56.059 55.803 -0.005 0.000 1.142 68 Q CB 1.506 30.240 28.738 -0.006 0.000 1.288 68 Q HN 1.211 nan 8.270 nan 0.000 0.426 69 G N 0.495 109.292 108.800 -0.005 0.000 3.019 69 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 69 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 69 G C -0.497 174.400 174.900 -0.005 0.000 1.056 69 G CA -0.556 44.541 45.100 -0.006 0.000 0.774 69 G HN 0.229 nan 8.290 nan 0.000 0.583 70 Q N 0.171 119.969 119.800 -0.005 0.000 2.972 70 Q HA 0.682 5.022 4.340 -0.000 0.000 0.228 70 Q C 2.046 178.043 176.000 -0.005 0.000 1.152 70 Q CA 1.158 56.959 55.803 -0.004 0.000 0.505 70 Q CB 0.277 29.013 28.738 -0.003 0.000 5.275 70 Q HN 1.345 nan 8.270 nan 0.000 0.346 71 V N -0.726 119.185 119.914 -0.005 0.000 2.806 71 V HA 0.149 4.269 4.120 -0.000 0.000 0.239 71 V C -1.268 174.822 176.094 -0.006 0.000 1.113 71 V CA 0.249 62.546 62.300 -0.005 0.000 1.137 71 V CB -0.873 30.948 31.823 -0.004 0.000 0.865 71 V HN 0.709 nan 8.190 nan 0.000 0.482 72 P HA 0.329 nan 4.420 nan 0.000 0.230 72 P C 0.474 177.768 177.300 -0.010 0.000 1.158 72 P CA 1.369 64.464 63.100 -0.008 0.000 0.769 72 P CB -0.244 31.451 31.700 -0.007 0.000 0.807 73 G N 0.153 108.946 108.800 -0.010 0.000 2.343 73 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.562 73 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.562 73 G C -1.268 173.624 174.900 -0.013 0.000 1.269 73 G CA -0.662 44.430 45.100 -0.013 0.000 1.011 73 G HN 0.345 nan 8.290 nan 0.000 0.498 74 E N -0.488 119.702 120.200 -0.017 0.000 2.414 74 E HA 0.380 4.730 4.350 -0.000 0.000 0.263 74 E C -0.159 176.430 176.600 -0.018 0.000 1.000 74 E CA -0.470 55.920 56.400 -0.017 0.000 0.914 74 E CB 0.797 30.484 29.700 -0.021 0.000 0.948 74 E HN 0.399 nan 8.360 nan 0.000 0.444 75 I N 3.039 123.601 120.570 -0.013 0.000 2.517 75 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 75 I C 0.782 176.887 176.117 -0.019 0.000 1.106 75 I CA 0.362 61.655 61.300 -0.012 0.000 1.402 75 I CB 0.441 38.439 38.000 -0.004 0.000 1.399 75 I HN 0.518 nan 8.210 nan 0.000 0.535 76 K N 8.199 128.584 120.400 -0.025 0.000 2.349 76 K HA 0.340 4.660 4.320 -0.000 0.000 0.289 76 K C -0.163 176.419 176.600 -0.029 0.000 1.064 76 K CA -0.349 55.913 56.287 -0.041 0.000 0.947 76 K CB 0.352 32.823 32.500 -0.048 0.000 1.007 76 K HN 0.763 nan 8.250 nan 0.000 0.478 77 R N 3.649 124.129 120.500 -0.034 0.000 2.774 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 77 R C -2.722 173.566 176.300 -0.020 0.000 1.000 77 R CA -1.684 54.411 56.100 -0.008 0.000 0.906 77 R CB 0.743 31.053 30.300 0.016 0.000 1.227 77 R HN 0.352 nan 8.270 nan 0.000 0.468 78 P HA 0.045 nan 4.420 nan 0.000 0.262 78 P C -1.178 176.040 177.300 -0.138 0.000 1.199 78 P CA -0.029 63.081 63.100 0.017 0.000 0.763 78 P CB 0.428 32.112 31.700 -0.027 0.000 0.790 79 R N 2.686 123.129 120.500 -0.096 0.000 2.255 79 R HA 0.492 4.832 4.340 -0.000 0.000 0.326 79 R C -0.710 175.455 176.300 -0.224 0.000 0.986 79 R CA -0.811 55.220 56.100 -0.115 0.000 0.847 79 R CB 0.369 30.641 30.300 -0.048 0.000 1.111 79 R HN 0.266 nan 8.270 nan 0.000 0.452 80 Y N 1.510 121.815 120.300 0.009 0.000 2.320 80 Y HA 0.187 4.737 4.550 -0.000 0.000 0.324 80 Y C 0.338 176.213 175.900 -0.042 0.000 1.190 80 Y CA -0.449 57.621 58.100 -0.049 0.000 1.215 80 Y CB 1.706 40.129 38.460 -0.061 0.000 1.221 80 Y HN 0.607 nan 8.280 nan 0.000 0.486 81 Q N 1.922 121.770 119.800 0.081 0.000 2.327 81 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 81 Q C -0.194 175.822 176.000 0.026 0.000 1.022 81 Q CA -0.615 55.211 55.803 0.037 0.000 0.773 81 Q CB 1.371 30.112 28.738 0.005 0.000 1.251 81 Q HN 0.863 nan 8.270 nan 0.000 0.457 82 G N 1.340 110.155 108.800 0.025 0.000 2.683 82 G HA2 0.444 4.404 3.960 -0.000 0.000 0.260 82 G HA3 0.444 4.404 3.960 -0.000 0.000 0.260 82 G C -1.001 173.905 174.900 0.009 0.000 1.238 82 G CA 0.047 45.153 45.100 0.009 0.000 0.934 82 G HN 1.051 nan 8.290 nan 0.000 0.534 83 V N 0.142 120.062 119.914 0.010 0.000 2.850 83 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 83 V C -0.761 175.349 176.094 0.027 0.000 1.467 83 V CA -0.960 61.354 62.300 0.023 0.000 0.926 83 V CB 0.817 32.657 31.823 0.029 0.000 1.131 83 V HN 0.912 nan 8.190 nan 0.000 0.453 84 N N 5.736 124.454 118.700 0.031 0.000 2.497 84 N HA 0.349 5.089 4.740 -0.000 0.000 0.268 84 N C 1.249 176.778 175.510 0.031 0.000 1.171 84 N CA -0.119 52.949 53.050 0.030 0.000 0.948 84 N CB 1.252 39.755 38.487 0.026 0.000 1.069 84 N HN 0.808 nan 8.380 nan 0.000 0.460 85 L N 0.593 121.834 121.223 0.029 0.000 2.749 85 L HA 0.029 4.369 4.340 -0.000 0.000 0.245 85 L C 1.665 178.537 176.870 0.002 0.000 1.156 85 L CA 0.848 55.697 54.840 0.015 0.000 0.890 85 L CB -0.402 41.671 42.059 0.023 0.000 1.036 85 L HN 0.558 nan 8.230 nan 0.000 0.441 86 K N 0.278 120.687 120.400 0.015 0.000 2.356 86 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 86 K C 0.765 177.381 176.600 0.026 0.000 1.037 86 K CA 0.612 56.908 56.287 0.015 0.000 1.014 86 K CB 0.367 32.877 32.500 0.018 0.000 0.815 86 K HN 0.414 nan 8.250 nan 0.000 0.507 87 D N 0.335 120.759 120.400 0.040 0.000 2.407 87 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 87 D C 1.311 177.677 176.300 0.110 0.000 1.083 87 D CA 0.138 54.184 54.000 0.076 0.000 0.844 87 D CB 0.567 41.416 40.800 0.082 0.000 0.967 87 D HN 0.114 nan 8.370 nan 0.000 0.506 88 L N 1.323 122.557 121.223 0.019 0.000 2.270 88 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 88 L C 2.409 179.134 176.870 -0.242 0.000 1.104 88 L CA 0.610 55.362 54.840 -0.148 0.000 0.804 88 L CB -0.715 41.246 42.059 -0.163 0.000 0.937 88 L HN -0.075 nan 8.230 nan 0.000 0.450 89 A N -0.441 122.329 122.820 -0.083 0.000 2.131 89 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 89 A C 2.452 180.038 177.584 0.003 0.000 1.158 89 A CA 1.422 53.425 52.037 -0.056 0.000 0.665 89 A CB -0.654 18.337 19.000 -0.014 0.000 0.795 89 A HN 0.404 nan 8.150 nan 0.000 0.460 90 R N -0.492 120.069 120.500 0.101 0.000 2.082 90 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 90 R C 0.453 176.929 176.300 0.292 0.000 1.136 90 R CA 1.796 58.038 56.100 0.237 0.000 0.935 90 R CB -0.334 30.199 30.300 0.389 0.000 0.842 90 R HN 0.549 nan 8.270 nan 0.000 0.430 91 F N -0.463 119.495 119.950 0.013 0.000 2.541 91 F HA 0.629 5.156 4.527 -0.000 0.000 0.331 91 F C -0.434 175.375 175.800 0.015 0.000 1.057 91 F CA -1.962 56.046 58.000 0.013 0.000 0.975 91 F CB 0.768 39.776 39.000 0.013 0.000 1.246 91 F HN -0.028 nan 8.300 nan 0.000 0.484 92 E N -0.462 119.795 120.200 0.095 0.000 2.339 92 E HA 0.663 5.013 4.350 -0.000 0.000 0.262 92 E C 0.199 176.824 176.600 0.042 0.000 0.934 92 E CA -0.230 56.166 56.400 -0.007 0.000 0.802 92 E CB 1.978 31.685 29.700 0.012 0.000 1.275 92 E HN 1.147 nan 8.360 nan 0.000 0.427 93 G N 1.727 110.530 108.800 0.005 0.000 2.846 93 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 93 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 93 G C -0.775 174.136 174.900 0.018 0.000 1.285 93 G CA 0.005 45.123 45.100 0.030 0.000 1.055 93 G HN 0.647 nan 8.290 nan 0.000 0.579 94 E N -0.001 120.232 120.200 0.055 0.000 2.210 94 E HA 0.548 4.898 4.350 -0.000 0.000 0.266 94 E C -0.279 176.383 176.600 0.103 0.000 0.883 94 E CA -0.595 55.835 56.400 0.052 0.000 0.761 94 E CB 1.957 31.687 29.700 0.050 0.000 1.156 94 E HN 1.203 nan 8.360 nan 0.000 0.412 95 V N 1.540 121.499 119.914 0.075 0.000 2.459 95 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 95 V C -0.396 175.776 176.094 0.129 0.000 1.029 95 V CA -0.191 62.201 62.300 0.153 0.000 0.874 95 V CB 1.136 32.973 31.823 0.023 0.000 0.985 95 V HN 0.764 nan 8.190 nan 0.000 0.438 96 T N 2.345 116.989 114.554 0.149 0.000 2.868 96 T HA 0.700 5.050 4.350 -0.000 0.000 0.306 96 T C -3.163 171.598 174.700 0.103 0.000 1.224 96 T CA -1.898 60.264 62.100 0.103 0.000 1.012 96 T CB 1.787 70.698 68.868 0.072 0.000 1.221 96 T HN 0.534 nan 8.240 nan 0.000 0.499 97 P HA 0.147 nan 4.420 nan 0.000 0.272 97 P C 0.758 178.099 177.300 0.068 0.000 1.243 97 P CA 0.857 64.018 63.100 0.101 0.000 0.803 97 P CB 0.173 31.981 31.700 0.180 0.000 0.974 98 E N -1.462 118.768 120.200 0.050 0.000 5.006 98 E HA -0.333 4.017 4.350 -0.000 0.000 0.214 98 E C 0.809 177.422 176.600 0.021 0.000 0.970 98 E CA 1.783 58.202 56.400 0.032 0.000 1.705 98 E CB -2.217 27.501 29.700 0.030 0.000 1.789 98 E HN 0.313 nan 8.360 nan 0.000 0.384 99 L N -0.264 120.980 121.223 0.035 0.000 2.162 99 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 99 L C 2.237 179.103 176.870 -0.007 0.000 1.086 99 L CA 1.042 55.895 54.840 0.021 0.000 0.778 99 L CB -0.096 42.003 42.059 0.067 0.000 0.928 99 L HN 0.323 nan 8.230 nan 0.000 0.446 100 L N -0.137 121.112 121.223 0.042 0.000 2.044 100 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 100 L C 2.868 179.735 176.870 -0.005 0.000 1.075 100 L CA 1.911 56.775 54.840 0.039 0.000 0.747 100 L CB -1.328 40.794 42.059 0.105 0.000 0.903 100 L HN 0.390 nan 8.230 nan 0.000 0.435 101 V N -1.207 118.711 119.914 0.006 0.000 2.392 101 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 101 V C 2.333 178.415 176.094 -0.020 0.000 1.059 101 V CA 1.531 63.830 62.300 -0.002 0.000 1.051 101 V CB -0.997 30.830 31.823 0.008 0.000 0.658 101 V HN 0.391 nan 8.190 nan 0.000 0.455 102 R N 0.891 121.374 120.500 -0.028 0.000 2.362 102 R HA 0.352 4.692 4.340 -0.000 0.000 0.204 102 R C 0.516 176.774 176.300 -0.071 0.000 1.088 102 R CA 0.589 56.665 56.100 -0.041 0.000 1.121 102 R CB -0.484 29.793 30.300 -0.038 0.000 0.954 102 R HN 0.789 nan 8.270 nan 0.000 0.478 103 A N -2.209 120.565 122.820 -0.077 0.000 3.005 103 A HA 0.498 4.818 4.320 -0.000 0.000 0.282 103 A C 0.901 178.448 177.584 -0.062 0.000 1.218 103 A CA -0.161 51.813 52.037 -0.105 0.000 0.703 103 A CB -0.180 18.698 19.000 -0.203 0.000 1.387 103 A HN 0.138 nan 8.150 nan 0.000 0.592 104 G N -0.703 108.062 108.800 -0.058 0.000 2.559 104 G HA2 0.323 4.283 3.960 -0.000 0.000 0.216 104 G HA3 0.323 4.283 3.960 -0.000 0.000 0.216 104 G C 0.458 175.357 174.900 -0.002 0.000 1.126 104 G CA 1.385 46.471 45.100 -0.023 0.000 0.778 104 G HN 1.040 nan 8.290 nan 0.000 0.543 105 L N -4.498 116.728 121.223 0.005 0.000 2.327 105 L HA 0.855 5.195 4.340 -0.000 0.000 0.258 105 L C 0.424 177.305 176.870 0.017 0.000 1.024 105 L CA -1.367 53.485 54.840 0.020 0.000 0.825 105 L CB 1.783 43.867 42.059 0.043 0.000 1.386 105 L HN 0.065 nan 8.230 nan 0.000 0.417 106 L N 0.737 121.969 121.223 0.016 0.000 3.720 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.056 106 L C 0.116 176.990 176.870 0.007 0.000 4.318 106 L CA 2.614 57.460 54.840 0.010 0.000 0.635 106 L CB -1.076 40.991 42.059 0.012 0.000 3.500 106 L HN 1.225 nan 8.230 nan 0.000 0.935 107 K N 0.047 120.452 120.400 0.007 0.000 5.934 107 K HA -0.257 4.063 4.320 -0.000 0.000 0.500 107 K C 0.329 176.937 176.600 0.013 0.000 1.231 107 K CA 1.073 57.364 56.287 0.006 0.000 1.388 107 K CB -1.321 31.179 32.500 0.001 0.000 1.841 107 K HN 0.626 nan 8.250 nan 0.000 0.357 108 K N 0.272 120.686 120.400 0.024 0.000 3.290 108 K HA -0.260 4.060 4.320 -0.000 0.000 0.309 108 K C 1.511 178.146 176.600 0.059 0.000 1.207 108 K CA 1.836 58.149 56.287 0.045 0.000 0.939 108 K CB -1.840 30.676 32.500 0.027 0.000 1.230 108 K HN 0.905 nan 8.250 nan 0.000 0.428 109 G N -0.635 108.186 108.800 0.036 0.000 2.615 109 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.213 109 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.213 109 G C 0.252 175.205 174.900 0.088 0.000 1.135 109 G CA 0.792 45.911 45.100 0.033 0.000 0.772 109 G HN 0.408 nan 8.290 nan 0.000 0.542 110 Y N -1.651 118.581 120.300 -0.112 0.000 2.498 110 Y HA -0.267 4.283 4.550 -0.000 0.000 0.185 110 Y C 0.780 176.509 175.900 -0.285 0.000 1.692 110 Y CA -0.306 57.696 58.100 -0.163 0.000 1.425 110 Y CB -0.461 37.895 38.460 -0.173 0.000 2.071 110 Y HN 0.428 nan 8.280 nan 0.000 0.253 111 R N 0.871 120.929 120.500 -0.737 0.000 3.745 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.146 111 R C -0.251 175.632 176.300 -0.696 0.000 0.603 111 R CA 0.840 56.323 56.100 -1.028 0.000 0.844 111 R CB -0.366 29.337 30.300 -0.994 0.000 1.082 111 R HN 0.453 nan 8.270 nan 0.000 0.279 112 L N 3.507 124.140 121.223 -0.983 0.000 2.307 112 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 112 L C -0.270 176.532 176.870 -0.112 0.000 1.051 112 L CA -0.152 54.508 54.840 -0.299 0.000 0.804 112 L CB 1.376 43.359 42.059 -0.127 0.000 1.197 112 L HN 0.605 nan 8.230 nan 0.000 0.431 113 K N 5.594 125.951 120.400 -0.072 0.000 2.559 113 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 113 K C -0.921 175.601 176.600 -0.130 0.000 0.958 113 K CA -0.669 55.538 56.287 -0.134 0.000 0.901 113 K CB 1.408 33.850 32.500 -0.097 0.000 1.124 113 K HN 0.582 nan 8.250 nan 0.000 0.437 114 I N 6.629 127.064 120.570 -0.225 0.000 2.396 114 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 114 I C -0.971 175.147 176.117 0.002 0.000 0.999 114 I CA -0.021 61.225 61.300 -0.089 0.000 1.310 114 I CB 0.536 38.499 38.000 -0.061 0.000 1.404 114 I HN 0.773 nan 8.210 nan 0.000 0.496 115 L N 4.755 126.004 121.223 0.044 0.000 2.983 115 L HA 0.912 5.252 4.340 -0.000 0.000 0.298 115 L C 0.053 176.950 176.870 0.044 0.000 0.892 115 L CA -0.534 54.344 54.840 0.063 0.000 1.067 115 L CB 0.529 42.609 42.059 0.034 0.000 1.649 115 L HN 1.162 nan 8.230 nan 0.000 0.349 116 G N 0.174 108.995 108.800 0.035 0.000 2.481 116 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.230 116 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.230 116 G C -0.667 174.246 174.900 0.022 0.000 1.210 116 G CA 0.264 45.379 45.100 0.025 0.000 0.936 116 G HN 1.070 nan 8.290 nan 0.000 0.583 117 E N -0.074 120.137 120.200 0.019 0.000 2.405 117 E HA 0.602 4.952 4.350 -0.000 0.000 0.249 117 E C 0.331 176.939 176.600 0.013 0.000 1.028 117 E CA -0.407 56.001 56.400 0.014 0.000 0.897 117 E CB 1.334 31.041 29.700 0.012 0.000 1.262 117 E HN 2.350 nan 8.360 nan 0.000 0.442 118 G N 0.738 109.543 108.800 0.009 0.000 2.777 118 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 118 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 118 G C -0.923 173.978 174.900 0.002 0.000 1.177 118 G CA -0.861 44.243 45.100 0.006 0.000 0.775 118 G HN 0.290 nan 8.290 nan 0.000 0.613 119 E N 0.276 120.475 120.200 -0.003 0.000 2.338 119 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 119 E C 1.016 177.607 176.600 -0.015 0.000 1.029 119 E CA 0.379 56.775 56.400 -0.008 0.000 0.872 119 E CB 1.427 31.122 29.700 -0.009 0.000 1.015 119 E HN 1.215 nan 8.360 nan 0.000 0.417 120 A N 3.536 126.346 122.820 -0.017 0.000 2.407 120 A HA 0.157 4.477 4.320 -0.000 0.000 0.248 120 A C 0.137 177.700 177.584 -0.035 0.000 1.082 120 A CA -0.081 51.940 52.037 -0.025 0.000 0.785 120 A CB 0.262 19.247 19.000 -0.024 0.000 1.020 120 A HN 0.443 nan 8.150 nan 0.000 0.489 121 K N 2.502 122.872 120.400 -0.050 0.000 2.293 121 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 121 K C -2.650 173.919 176.600 -0.052 0.000 1.010 121 K CA -1.743 54.512 56.287 -0.053 0.000 0.875 121 K CB 1.154 33.610 32.500 -0.073 0.000 1.106 121 K HN 0.339 nan 8.250 nan 0.000 0.450 122 P HA -0.151 nan 4.420 nan 0.000 0.227 122 P C -1.486 175.792 177.300 -0.037 0.000 1.036 122 P CA 0.574 63.652 63.100 -0.036 0.000 1.080 122 P CB -0.121 31.562 31.700 -0.028 0.000 1.046 123 L N -0.243 120.956 121.223 -0.040 0.000 2.643 123 L HA 0.476 4.816 4.340 -0.000 0.000 0.256 123 L C -0.684 176.171 176.870 -0.025 0.000 0.931 123 L CA -1.228 53.590 54.840 -0.036 0.000 0.895 123 L CB 1.441 43.467 42.059 -0.055 0.000 1.430 123 L HN -0.186 nan 8.230 nan 0.000 0.419 124 K N 1.888 122.282 120.400 -0.010 0.000 2.412 124 K HA 0.544 4.864 4.320 -0.000 0.000 0.284 124 K C -0.517 176.103 176.600 0.033 0.000 1.046 124 K CA -0.170 56.122 56.287 0.008 0.000 0.999 124 K CB 0.711 33.218 32.500 0.012 0.000 0.941 124 K HN 0.863 nan 8.250 nan 0.000 0.474 125 V N 2.353 122.311 119.914 0.074 0.000 2.555 125 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 125 V C -0.840 175.377 176.094 0.205 0.000 1.038 125 V CA -0.802 61.574 62.300 0.127 0.000 0.887 125 V CB 1.885 33.806 31.823 0.165 0.000 0.991 125 V HN 0.402 nan 8.190 nan 0.000 0.434 126 V N 5.595 125.594 119.914 0.141 0.000 2.357 126 V HA 0.910 5.030 4.120 -0.000 0.000 0.284 126 V C 0.606 176.731 176.094 0.052 0.000 1.018 126 V CA 0.544 62.913 62.300 0.115 0.000 0.841 126 V CB 0.582 32.436 31.823 0.051 0.000 0.991 126 V HN 1.436 nan 8.190 nan 0.000 0.437 127 A N 3.118 125.925 122.820 -0.023 0.000 2.475 127 A HA 0.721 5.041 4.320 -0.000 0.000 0.281 127 A C 0.249 177.802 177.584 -0.052 0.000 1.263 127 A CA -0.492 51.480 52.037 -0.108 0.000 0.776 127 A CB 1.171 19.796 19.000 -0.625 0.000 1.347 127 A HN 0.872 nan 8.150 nan 0.000 0.443 128 H N -0.651 118.309 119.070 -0.182 0.000 2.755 128 H HA 0.540 5.096 4.556 -0.000 0.000 0.273 128 H C 0.242 175.512 175.328 -0.097 0.000 1.055 128 H CA 0.610 56.630 56.048 -0.046 0.000 1.191 128 H CB 0.740 30.551 29.762 0.082 0.000 1.536 128 H HN 0.834 nan 8.280 nan 0.000 0.529 129 A N 0.880 123.595 122.820 -0.174 0.000 2.590 129 A HA 0.524 4.844 4.320 -0.000 0.000 0.294 129 A C -2.111 175.186 177.584 -0.478 0.000 1.046 129 A CA -0.626 51.266 52.037 -0.241 0.000 0.684 129 A CB 1.010 19.820 19.000 -0.317 0.000 1.279 129 A HN 0.094 nan 8.150 nan 0.000 0.415 130 F N 0.791 120.719 119.950 -0.037 0.000 2.588 130 F HA 0.603 5.130 4.527 -0.000 0.000 0.310 130 F C 0.836 176.612 175.800 -0.040 0.000 1.082 130 F CA -0.199 57.786 58.000 -0.026 0.000 0.929 130 F CB 2.523 41.514 39.000 -0.016 0.000 1.254 130 F HN 0.656 nan 8.300 nan 0.000 0.455 131 S N 1.491 117.284 115.700 0.155 0.000 2.545 131 S HA 0.263 4.733 4.470 -0.000 0.000 0.275 131 S C 0.855 175.502 174.600 0.079 0.000 1.299 131 S CA -0.779 57.465 58.200 0.073 0.000 1.048 131 S CB 1.260 64.486 63.200 0.043 0.000 0.938 131 S HN 0.766 nan 8.310 nan 0.000 0.496 132 K N 1.829 122.255 120.400 0.043 0.000 2.163 132 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 132 K C 2.317 178.926 176.600 0.015 0.000 1.048 132 K CA 1.755 58.056 56.287 0.023 0.000 0.928 132 K CB -0.508 31.997 32.500 0.009 0.000 0.716 132 K HN 0.667 nan 8.250 nan 0.000 0.459 133 S N 0.544 116.256 115.700 0.021 0.000 2.345 133 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 133 S C 2.088 176.699 174.600 0.019 0.000 1.031 133 S CA 1.197 59.405 58.200 0.014 0.000 0.996 133 S CB -0.209 63.000 63.200 0.015 0.000 0.882 133 S HN 0.394 nan 8.310 nan 0.000 0.445 134 A N 1.543 124.391 122.820 0.048 0.000 2.125 134 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 134 A C 2.115 179.715 177.584 0.027 0.000 1.156 134 A CA 0.914 52.991 52.037 0.066 0.000 0.671 134 A CB -0.614 18.469 19.000 0.138 0.000 0.794 134 A HN 0.560 nan 8.150 nan 0.000 0.459 135 L N -0.372 120.846 121.223 -0.008 0.000 2.093 135 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 135 L C 2.242 179.051 176.870 -0.102 0.000 1.085 135 L CA 1.813 56.578 54.840 -0.124 0.000 0.755 135 L CB -0.834 41.166 42.059 -0.099 0.000 0.904 135 L HN 0.424 nan 8.230 nan 0.000 0.435 136 E N 0.342 120.511 120.200 -0.053 0.000 2.006 136 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 136 E C 1.999 178.575 176.600 -0.041 0.000 0.993 136 E CA 0.926 57.300 56.400 -0.044 0.000 0.808 136 E CB -0.306 29.378 29.700 -0.026 0.000 0.764 136 E HN 0.436 nan 8.360 nan 0.000 0.449 137 K N 0.496 120.881 120.400 -0.025 0.000 2.173 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 137 K C 2.151 178.733 176.600 -0.031 0.000 1.046 137 K CA 0.930 57.205 56.287 -0.021 0.000 0.929 137 K CB -0.184 32.312 32.500 -0.007 0.000 0.720 137 K HN -0.000 nan 8.250 nan 0.000 0.453 138 L N 1.449 122.644 121.223 -0.046 0.000 2.307 138 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 138 L C 2.213 179.033 176.870 -0.083 0.000 1.099 138 L CA 1.327 56.129 54.840 -0.064 0.000 0.816 138 L CB -0.240 41.768 42.059 -0.085 0.000 0.952 138 L HN -0.007 nan 8.230 nan 0.000 0.455 139 K N 0.675 121.020 120.400 -0.091 0.000 2.089 139 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 139 K C 1.152 177.715 176.600 -0.062 0.000 1.048 139 K CA 1.433 57.668 56.287 -0.086 0.000 0.926 139 K CB -0.345 32.111 32.500 -0.074 0.000 0.714 139 K HN 0.370 nan 8.250 nan 0.000 0.448 140 A N 0.999 123.790 122.820 -0.049 0.000 2.863 140 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 140 A C -0.195 177.367 177.584 -0.038 0.000 1.772 140 A CA 0.602 52.616 52.037 -0.038 0.000 1.456 140 A CB -1.321 17.661 19.000 -0.030 0.000 0.930 140 A HN 0.647 nan 8.150 nan 0.000 0.630 141 A N -1.773 121.020 122.820 -0.044 0.000 2.406 141 A HA 0.465 4.785 4.320 -0.000 0.000 0.668 141 A C 0.710 178.266 177.584 -0.047 0.000 0.230 141 A CA 0.397 52.410 52.037 -0.041 0.000 0.150 141 A CB -1.208 17.773 19.000 -0.032 0.000 3.867 141 A HN 2.626 nan 8.150 nan 0.000 0.535 142 G N 0.285 109.053 108.800 -0.052 0.000 2.552 142 G HA2 0.931 4.891 3.960 -0.000 0.000 0.137 142 G HA3 0.931 4.891 3.960 -0.000 0.000 0.137 142 G C 0.303 175.168 174.900 -0.058 0.000 1.135 142 G CA 0.896 45.963 45.100 -0.054 0.000 1.047 142 G HN 2.666 nan 8.290 nan 0.000 0.501 143 G N -1.104 107.652 108.800 -0.073 0.000 2.704 143 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 143 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 143 G C -0.994 173.817 174.900 -0.148 0.000 1.421 143 G CA 0.163 45.221 45.100 -0.070 0.000 0.870 143 G HN 0.582 nan 8.290 nan 0.000 0.492 144 E N 0.457 120.578 120.200 -0.131 0.000 2.989 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.207 144 E C -2.156 174.469 176.600 0.042 0.000 0.989 144 E CA -1.437 54.840 56.400 -0.205 0.000 1.186 144 E CB 0.612 30.179 29.700 -0.222 0.000 1.141 144 E HN 0.159 nan 8.360 nan 0.000 0.454 145 P HA -0.037 nan 4.420 nan 0.000 0.263 145 P C -0.148 177.277 177.300 0.210 0.000 1.247 145 P CA 0.236 63.412 63.100 0.126 0.000 0.876 145 P CB 1.161 32.918 31.700 0.095 0.000 0.928 146 V N 5.678 125.689 119.914 0.162 0.000 6.942 146 V HA 0.164 4.284 4.120 -0.000 0.000 0.217 146 V C 1.618 177.733 176.094 0.035 0.000 1.638 146 V CA 0.269 62.666 62.300 0.161 0.000 0.756 146 V CB -0.366 31.575 31.823 0.197 0.000 1.773 146 V HN 0.425 nan 8.190 nan 0.000 0.336 147 L N 0.398 121.643 121.223 0.038 0.000 3.510 147 L HA -0.324 4.016 4.340 -0.000 0.000 0.067 147 L C 0.781 177.624 176.870 -0.044 0.000 4.234 147 L CA 2.723 57.569 54.840 0.009 0.000 0.849 147 L CB -1.574 40.487 42.059 0.005 0.000 3.415 147 L HN 0.759 nan 8.230 nan 0.000 0.648 148 L N -2.286 118.886 121.223 -0.084 0.000 1.697 148 L HA -0.285 4.055 4.340 -0.000 0.000 0.351 148 L C 0.337 177.141 176.870 -0.110 0.000 1.100 148 L CA 1.006 55.751 54.840 -0.160 0.000 1.229 148 L CB -0.741 41.083 42.059 -0.391 0.000 0.585 148 L HN 0.832 nan 8.230 nan 0.000 0.258 149 E N -1.234 118.891 120.200 -0.125 0.000 7.524 149 E HA 0.132 4.482 4.350 -0.000 0.000 0.404 149 E C -0.531 176.052 176.600 -0.029 0.000 0.526 149 E CA 1.104 57.467 56.400 -0.062 0.000 0.977 149 E CB -0.852 28.834 29.700 -0.024 0.000 0.947 149 E HN 1.197 nan 8.360 nan 0.000 0.263 150 A N 0.000 122.809 122.820 -0.018 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 150 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486