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 3oh7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 175.893 176.300 -0.678 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 K N 1.185 120.921 120.400 -1.107 0.000 4.787 2 K HA 0.040 4.360 4.320 0.000 0.000 0.332 2 K C 0.497 176.692 176.600 -0.676 0.000 0.668 2 K CA 1.049 56.694 56.287 -1.069 0.000 0.811 2 K CB -1.567 30.657 32.500 -0.459 0.000 2.057 2 K HN 0.482 nan 8.250 nan 0.000 0.333 3 G N 1.790 110.163 108.800 -0.712 0.000 2.473 3 G HA2 0.855 4.815 3.960 0.000 0.000 0.321 3 G HA3 0.855 4.815 3.960 0.000 0.000 0.321 3 G C -1.088 173.802 174.900 -0.017 0.000 1.200 3 G CA -0.805 44.216 45.100 -0.132 0.000 0.963 3 G HN 0.481 nan 8.290 nan 0.000 0.483 4 I N -0.200 120.389 120.570 0.033 0.000 2.771 4 I HA 0.300 4.470 4.170 0.000 0.000 0.291 4 I C -0.973 175.113 176.117 -0.051 0.000 1.527 4 I CA -0.882 60.428 61.300 0.016 0.000 1.024 4 I CB 1.771 39.773 38.000 0.003 0.000 1.388 4 I HN 0.391 nan 8.210 nan 0.000 0.447 5 L N 5.619 126.746 121.223 -0.160 0.000 2.456 5 L HA 0.888 5.228 4.340 0.000 0.000 0.257 5 L C 0.620 177.046 176.870 -0.740 0.000 1.162 5 L CA -0.264 54.305 54.840 -0.451 0.000 0.808 5 L CB 0.908 42.623 42.059 -0.573 0.000 1.136 5 L HN 0.778 nan 8.230 nan 0.000 0.466 6 G N -0.297 107.964 108.800 -0.899 0.000 2.430 6 G HA2 0.518 4.478 3.960 0.000 0.000 0.300 6 G HA3 0.518 4.478 3.960 0.000 0.000 0.300 6 G C -1.653 173.082 174.900 -0.275 0.000 1.330 6 G CA -0.332 44.407 45.100 -0.601 0.000 0.813 6 G HN 0.571 nan 8.290 nan 0.000 0.487 7 V N -2.017 117.907 119.914 0.017 0.000 2.735 7 V HA 0.793 4.913 4.120 0.000 0.000 0.310 7 V C 0.005 176.120 176.094 0.035 0.000 1.061 7 V CA -1.311 61.020 62.300 0.052 0.000 0.913 7 V CB 1.687 33.591 31.823 0.136 0.000 1.005 7 V HN 1.000 nan 8.190 nan 0.000 0.428 8 K N 2.635 123.042 120.400 0.013 0.000 2.378 8 K HA 0.362 4.682 4.320 0.000 0.000 0.288 8 K C 0.721 177.331 176.600 0.017 0.000 1.057 8 K CA 0.202 56.492 56.287 0.006 0.000 0.971 8 K CB 1.478 33.974 32.500 -0.008 0.000 0.975 8 K HN 0.932 nan 8.250 nan 0.000 0.475 9 V N 1.884 121.809 119.914 0.019 0.000 2.575 9 V HA 0.410 4.529 4.120 0.000 0.000 0.242 9 V C 0.714 176.812 176.094 0.007 0.000 1.045 9 V CA 1.389 63.700 62.300 0.019 0.000 1.065 9 V CB -0.411 31.427 31.823 0.025 0.000 0.717 9 V HN 0.936 nan 8.190 nan 0.000 0.467 10 G N 0.221 109.021 108.800 0.000 0.000 2.317 10 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 10 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 10 G C -1.170 173.722 174.900 -0.014 0.000 1.287 10 G CA -0.514 44.581 45.100 -0.007 0.000 0.850 10 G HN 0.751 nan 8.290 nan 0.000 0.515 11 M N -0.434 119.154 119.600 -0.019 0.000 2.662 11 M HA 0.916 5.396 4.480 0.000 0.000 0.310 11 M C -0.139 176.143 176.300 -0.030 0.000 1.204 11 M CA -0.792 54.491 55.300 -0.027 0.000 0.891 11 M CB 2.094 34.673 32.600 -0.034 0.000 1.732 11 M HN 0.964 nan 8.290 nan 0.000 0.467 12 T N -1.478 113.050 114.554 -0.043 0.000 2.665 12 T HA 0.646 4.996 4.350 0.000 0.000 0.303 12 T C -1.015 173.632 174.700 -0.089 0.000 1.334 12 T CA -1.335 60.733 62.100 -0.054 0.000 1.011 12 T CB 1.664 70.506 68.868 -0.043 0.000 1.573 12 T HN 0.965 nan 8.240 nan 0.000 0.492 13 R N 0.155 120.575 120.500 -0.132 0.000 2.787 13 R HA 0.897 5.237 4.340 0.000 0.000 0.271 13 R C -0.468 175.666 176.300 -0.277 0.000 0.993 13 R CA -1.061 54.904 56.100 -0.225 0.000 0.993 13 R CB 1.244 31.356 30.300 -0.313 0.000 1.155 13 R HN 0.883 nan 8.270 nan 0.000 0.486 14 I N -2.645 117.729 120.570 -0.327 0.000 3.294 14 I HA 0.668 4.838 4.170 0.000 0.000 0.311 14 I C -1.244 174.566 176.117 -0.511 0.000 1.111 14 I CA -1.432 59.698 61.300 -0.283 0.000 0.976 14 I CB 1.740 39.688 38.000 -0.087 0.000 1.260 14 I HN 0.412 nan 8.210 nan 0.000 0.474 15 F N 0.487 120.436 119.950 -0.002 0.000 2.546 15 F HA 0.697 5.224 4.527 0.000 0.000 0.320 15 F C -0.003 175.796 175.800 -0.002 0.000 1.076 15 F CA -0.575 57.424 58.000 -0.002 0.000 0.928 15 F CB 1.894 40.894 39.000 -0.001 0.000 1.189 15 F HN 0.259 nan 8.300 nan 0.000 0.465 16 R N 1.781 122.386 120.500 0.176 0.000 2.502 16 R HA 0.240 4.580 4.340 0.000 0.000 0.298 16 R C -0.527 175.824 176.300 0.084 0.000 1.018 16 R CA -0.392 55.766 56.100 0.096 0.000 0.899 16 R CB 1.718 32.046 30.300 0.046 0.000 1.181 16 R HN 0.895 nan 8.270 nan 0.000 0.444 17 D N 1.457 121.896 120.400 0.065 0.000 4.565 17 D HA -0.275 4.365 4.640 0.000 0.000 0.225 17 D C -0.181 176.152 176.300 0.055 0.000 0.678 17 D CA 2.426 56.454 54.000 0.047 0.000 1.701 17 D CB -0.497 40.324 40.800 0.036 0.000 1.028 17 D HN 0.674 nan 8.370 nan 0.000 0.400 18 D N -0.901 119.541 120.400 0.071 0.000 2.848 18 D HA 0.169 4.809 4.640 0.000 0.000 0.303 18 D C -0.707 175.665 176.300 0.120 0.000 1.665 18 D CA -0.102 53.946 54.000 0.079 0.000 0.807 18 D CB 0.265 41.085 40.800 0.034 0.000 1.288 18 D HN 0.572 nan 8.370 nan 0.000 0.441 19 R N -0.473 120.110 120.500 0.139 0.000 2.740 19 R HA 0.881 5.221 4.340 0.000 0.000 0.282 19 R C -0.543 175.836 176.300 0.131 0.000 0.969 19 R CA -0.956 55.219 56.100 0.124 0.000 0.918 19 R CB 1.805 32.140 30.300 0.057 0.000 1.175 19 R HN -0.119 nan 8.270 nan 0.000 0.464 20 A N 2.116 124.973 122.820 0.062 0.000 2.309 20 A HA 0.507 4.827 4.320 0.000 0.000 0.298 20 A C -0.065 177.411 177.584 -0.180 0.000 1.165 20 A CA -0.685 51.232 52.037 -0.200 0.000 0.821 20 A CB 1.135 19.979 19.000 -0.260 0.000 1.102 20 A HN 0.768 nan 8.150 nan 0.000 0.500 21 V N 0.934 120.706 119.914 -0.238 0.000 2.444 21 V HA 0.693 4.813 4.120 0.000 0.000 0.294 21 V C -2.859 173.143 176.094 -0.153 0.000 1.022 21 V CA -2.525 59.686 62.300 -0.147 0.000 0.850 21 V CB 1.770 33.533 31.823 -0.100 0.000 0.992 21 V HN 0.695 nan 8.190 nan 0.000 0.426 22 P HA 0.187 nan 4.420 nan 0.000 0.269 22 P C -0.180 177.073 177.300 -0.079 0.000 1.252 22 P CA 0.344 63.387 63.100 -0.094 0.000 0.780 22 P CB 0.963 32.621 31.700 -0.070 0.000 0.829 23 V N 1.482 121.348 119.914 -0.080 0.000 2.513 23 V HA 0.723 4.843 4.120 0.000 0.000 0.299 23 V C 0.030 176.094 176.094 -0.050 0.000 1.035 23 V CA -0.597 61.666 62.300 -0.062 0.000 0.889 23 V CB 1.664 33.452 31.823 -0.059 0.000 0.988 23 V HN 0.510 nan 8.190 nan 0.000 0.440 24 T N 3.384 117.912 114.554 -0.043 0.000 2.895 24 T HA 0.682 5.032 4.350 0.000 0.000 0.283 24 T C -0.657 174.027 174.700 -0.027 0.000 1.014 24 T CA -0.446 61.634 62.100 -0.034 0.000 1.037 24 T CB 1.464 70.311 68.868 -0.034 0.000 1.006 24 T HN 0.888 nan 8.240 nan 0.000 0.468 25 V N 6.257 126.161 119.914 -0.016 0.000 2.357 25 V HA 0.455 4.575 4.120 0.000 0.000 0.284 25 V C 0.008 176.106 176.094 0.006 0.000 1.018 25 V CA -0.919 61.379 62.300 -0.005 0.000 0.841 25 V CB 1.060 32.884 31.823 0.002 0.000 0.991 25 V HN 0.774 nan 8.190 nan 0.000 0.437 26 I N 5.260 125.837 120.570 0.011 0.000 2.392 26 I HA 0.365 4.535 4.170 0.000 0.000 0.295 26 I C -0.232 175.918 176.117 0.055 0.000 0.985 26 I CA -0.607 60.708 61.300 0.025 0.000 1.221 26 I CB 1.877 39.885 38.000 0.012 0.000 1.366 26 I HN 0.458 nan 8.210 nan 0.000 0.467 27 L N 5.899 127.172 121.223 0.083 0.000 2.288 27 L HA 0.422 4.762 4.340 0.000 0.000 0.283 27 L C 0.475 177.464 176.870 0.198 0.000 1.072 27 L CA -0.052 54.868 54.840 0.134 0.000 0.862 27 L CB 0.621 42.772 42.059 0.153 0.000 1.245 27 L HN 0.721 nan 8.230 nan 0.000 0.432 28 A N 4.651 127.567 122.820 0.161 0.000 2.923 28 A HA 0.593 4.913 4.320 0.000 0.000 0.306 28 A C 0.841 178.589 177.584 0.273 0.000 1.542 28 A CA -0.005 52.135 52.037 0.171 0.000 1.225 28 A CB -0.723 18.351 19.000 0.124 0.000 1.147 28 A HN 0.744 nan 8.150 nan 0.000 0.542 29 G N 1.900 111.033 108.800 0.555 0.000 2.716 29 G HA2 0.403 4.363 3.960 0.000 0.000 0.251 29 G HA3 0.403 4.363 3.960 0.000 0.000 0.251 29 G C -2.648 172.391 174.900 0.231 0.000 1.224 29 G CA -1.073 44.215 45.100 0.313 0.000 0.891 29 G HN 0.438 nan 8.290 nan 0.000 0.561 30 P HA 0.193 nan 4.420 nan 0.000 0.264 30 P C -0.490 176.855 177.300 0.075 0.000 1.229 30 P CA -0.178 62.953 63.100 0.051 0.000 0.780 30 P CB 0.306 32.004 31.700 -0.003 0.000 0.808 31 C N 7.813 127.179 119.300 0.110 0.000 2.239 31 C HA 0.342 4.802 4.460 0.000 0.000 0.325 31 C C -2.046 172.956 174.990 0.020 0.000 1.231 31 C CA -1.745 57.346 59.018 0.122 0.000 1.652 31 C CB 0.381 28.217 27.740 0.161 0.000 2.284 31 C HN 0.464 nan 8.230 nan 0.000 0.499 32 P HA 0.101 nan 4.420 nan 0.000 0.271 32 P C -0.131 177.084 177.300 -0.141 0.000 1.226 32 P CA 0.083 63.125 63.100 -0.096 0.000 0.765 32 P CB 0.557 32.202 31.700 -0.091 0.000 0.835 33 V N 5.525 125.298 119.914 -0.235 0.000 2.455 33 V HA 0.134 4.254 4.120 0.000 0.000 0.273 33 V C 0.862 176.677 176.094 -0.464 0.000 1.045 33 V CA 0.367 62.497 62.300 -0.283 0.000 0.976 33 V CB 0.814 32.459 31.823 -0.296 0.000 0.993 33 V HN 0.460 nan 8.190 nan 0.000 0.475 34 V N 4.229 123.976 119.914 -0.278 0.000 3.570 34 V HA 0.452 4.572 4.120 0.000 0.000 0.257 34 V C 0.384 176.468 176.094 -0.017 0.000 1.272 34 V CA 1.072 63.238 62.300 -0.224 0.000 1.079 34 V CB -0.089 31.699 31.823 -0.058 0.000 0.829 34 V HN 0.979 nan 8.190 nan 0.000 0.454 35 Q N 0.781 120.576 119.800 -0.009 0.000 2.284 35 Q HA 0.540 4.880 4.340 0.000 0.000 0.269 35 Q C -1.240 174.770 176.000 0.017 0.000 1.026 35 Q CA -0.659 55.191 55.803 0.079 0.000 0.831 35 Q CB 2.188 30.984 28.738 0.096 0.000 1.322 35 Q HN 0.504 nan 8.270 nan 0.000 0.419 36 R N 2.003 122.525 120.500 0.037 0.000 2.346 36 R HA 0.455 4.795 4.340 0.000 0.000 0.311 36 R C -0.694 175.566 176.300 -0.067 0.000 0.983 36 R CA -0.436 55.644 56.100 -0.033 0.000 0.880 36 R CB 1.161 31.448 30.300 -0.022 0.000 1.100 36 R HN 0.408 nan 8.270 nan 0.000 0.453 37 R N 2.406 122.817 120.500 -0.148 0.000 2.215 37 R HA 0.240 4.580 4.340 0.000 0.000 0.336 37 R C -0.482 175.653 176.300 -0.276 0.000 0.996 37 R CA -0.450 55.484 56.100 -0.277 0.000 0.847 37 R CB 1.347 31.313 30.300 -0.557 0.000 1.127 37 R HN 0.527 nan 8.270 nan 0.000 0.465 38 T N 4.620 119.062 114.554 -0.186 0.000 2.910 38 T HA 0.133 4.483 4.350 0.000 0.000 0.293 38 T C -1.285 173.338 174.700 -0.128 0.000 1.015 38 T CA -1.392 60.633 62.100 -0.124 0.000 1.094 38 T CB 1.326 70.151 68.868 -0.071 0.000 0.968 38 T HN 0.341 nan 8.240 nan 0.000 0.521 39 P HA -0.041 nan 4.420 nan 0.000 0.219 39 P C 0.867 178.158 177.300 -0.016 0.000 1.150 39 P CA 1.038 64.119 63.100 -0.032 0.000 0.814 39 P CB 0.316 32.012 31.700 -0.007 0.000 0.787 40 E N -0.172 120.015 120.200 -0.022 0.000 2.285 40 E HA -0.081 4.269 4.350 0.000 0.000 0.194 40 E C 2.118 178.712 176.600 -0.010 0.000 0.997 40 E CA 0.681 57.075 56.400 -0.011 0.000 0.845 40 E CB -0.020 29.672 29.700 -0.013 0.000 0.782 40 E HN 0.295 nan 8.360 nan 0.000 0.491 41 K N 0.267 120.653 120.400 -0.024 0.000 2.286 41 K HA -0.013 4.307 4.320 0.000 0.000 0.203 41 K C 1.157 177.750 176.600 -0.011 0.000 1.078 41 K CA 0.562 56.839 56.287 -0.017 0.000 0.957 41 K CB 0.625 33.111 32.500 -0.025 0.000 1.018 41 K HN -0.086 nan 8.250 nan 0.000 0.484 42 D N -1.238 119.133 120.400 -0.048 0.000 2.392 42 D HA 0.102 4.742 4.640 0.000 0.000 0.206 42 D C 0.786 177.136 176.300 0.083 0.000 1.046 42 D CA 0.983 54.967 54.000 -0.028 0.000 0.865 42 D CB 1.376 42.044 40.800 -0.220 0.000 0.969 42 D HN 0.524 nan 8.370 nan 0.000 0.509 43 G N 1.245 110.069 108.800 0.041 0.000 2.194 43 G HA2 -0.339 3.621 3.960 0.000 0.000 0.236 43 G HA3 -0.339 3.621 3.960 0.000 0.000 0.236 43 G C 0.750 175.766 174.900 0.193 0.000 0.987 43 G CA 0.698 45.873 45.100 0.126 0.000 0.635 43 G HN 0.458 nan 8.290 nan 0.000 0.520 44 Y N -2.378 117.933 120.300 0.018 0.000 2.476 44 Y HA 0.484 5.034 4.550 0.000 0.000 0.274 44 Y C 0.845 176.760 175.900 0.025 0.000 1.120 44 Y CA 0.508 58.621 58.100 0.021 0.000 1.214 44 Y CB -0.047 38.427 38.460 0.022 0.000 1.285 44 Y HN 0.676 nan 8.280 nan 0.000 0.520 45 T N 1.180 115.600 114.554 -0.223 0.000 2.422 45 T HA 0.277 4.627 4.350 0.000 0.000 0.524 45 T C -0.338 174.341 174.700 -0.035 0.000 0.835 45 T CA 0.508 62.537 62.100 -0.118 0.000 2.787 45 T CB -1.626 67.238 68.868 -0.006 0.000 1.749 45 T HN 1.251 nan 8.240 nan 0.000 0.524 46 A N 2.377 125.125 122.820 -0.120 0.000 2.529 46 A HA 0.964 5.284 4.320 0.000 0.000 0.296 46 A C -0.782 176.779 177.584 -0.039 0.000 1.205 46 A CA -0.561 51.492 52.037 0.027 0.000 0.671 46 A CB 1.538 20.657 19.000 0.199 0.000 1.301 46 A HN 1.305 nan 8.150 nan 0.000 0.450 47 V N -0.549 119.364 119.914 -0.001 0.000 2.680 47 V HA 0.658 4.778 4.120 0.000 0.000 0.309 47 V C -0.267 175.830 176.094 0.006 0.000 1.052 47 V CA -0.582 61.682 62.300 -0.060 0.000 0.908 47 V CB 1.427 33.145 31.823 -0.175 0.000 1.001 47 V HN 0.912 nan 8.190 nan 0.000 0.431 48 Q N 3.694 123.489 119.800 -0.008 0.000 2.421 48 Q HA 0.431 4.771 4.340 0.000 0.000 0.242 48 Q C -1.353 174.644 176.000 -0.006 0.000 1.024 48 Q CA -0.625 55.190 55.803 0.020 0.000 0.891 48 Q CB 0.947 29.706 28.738 0.035 0.000 1.222 48 Q HN 0.650 nan 8.270 nan 0.000 0.483 49 L N 3.158 124.392 121.223 0.018 0.000 2.326 49 L HA 0.521 4.861 4.340 0.000 0.000 0.278 49 L C 0.877 177.778 176.870 0.051 0.000 1.092 49 L CA 0.188 55.041 54.840 0.021 0.000 0.810 49 L CB 0.759 42.850 42.059 0.053 0.000 1.153 49 L HN 0.730 nan 8.230 nan 0.000 0.439 50 G N 1.362 110.193 108.800 0.051 0.000 2.488 50 G HA2 0.476 4.436 3.960 0.000 0.000 0.318 50 G HA3 0.476 4.436 3.960 0.000 0.000 0.318 50 G C -0.545 174.475 174.900 0.200 0.000 1.188 50 G CA -0.211 44.943 45.100 0.090 0.000 0.944 50 G HN 0.585 nan 8.290 nan 0.000 0.495 51 F N -0.684 119.264 119.950 -0.003 0.000 2.000 51 F HA 0.501 5.028 4.527 0.000 0.000 0.213 51 F C 0.048 175.848 175.800 -0.000 0.000 1.269 51 F CA -0.701 57.300 58.000 0.000 0.000 1.273 51 F CB 0.035 39.040 39.000 0.009 0.000 1.915 51 F HN 0.270 nan 8.300 nan 0.000 0.151 52 L N 2.740 123.765 121.223 -0.331 0.000 2.506 52 L HA 0.160 4.500 4.340 0.000 0.000 0.281 52 L C -2.105 174.636 176.870 -0.215 0.000 1.228 52 L CA -1.287 53.278 54.840 -0.459 0.000 0.850 52 L CB -0.131 41.821 42.059 -0.178 0.000 1.110 52 L HN 0.172 nan 8.230 nan 0.000 0.496 53 P HA 0.116 nan 4.420 nan 0.000 0.325 53 P C -1.153 176.103 177.300 -0.072 0.000 1.382 53 P CA -0.668 62.359 63.100 -0.122 0.000 0.863 53 P CB -0.058 31.565 31.700 -0.129 0.000 2.140 54 Q N 0.412 120.177 119.800 -0.058 0.000 3.389 54 Q HA -0.214 4.126 4.340 0.000 0.000 0.348 54 Q C -1.282 174.704 176.000 -0.024 0.000 1.414 54 Q CA 0.985 56.767 55.803 -0.036 0.000 0.848 54 Q CB -1.469 27.249 28.738 -0.032 0.000 1.262 54 Q HN 0.249 nan 8.270 nan 0.000 0.561 55 N N 3.755 122.446 118.700 -0.015 0.000 2.478 55 N HA 0.325 5.065 4.740 0.000 0.000 0.291 55 N C -2.888 172.620 175.510 -0.003 0.000 1.090 55 N CA -1.548 51.498 53.050 -0.007 0.000 0.911 55 N CB 1.989 40.474 38.487 -0.003 0.000 1.546 55 N HN 0.423 nan 8.380 nan 0.000 0.500 56 P HA 0.079 nan 4.420 nan 0.000 0.252 56 P C -0.208 177.093 177.300 0.002 0.000 1.694 56 P CA -0.023 63.077 63.100 -0.001 0.000 1.163 56 P CB 0.120 31.819 31.700 -0.001 0.000 1.934 57 K N 1.783 122.185 120.400 0.004 0.000 2.914 57 K HA -0.253 4.067 4.320 0.000 0.000 0.253 57 K C 0.157 176.761 176.600 0.006 0.000 0.986 57 K CA 0.703 56.993 56.287 0.006 0.000 0.730 57 K CB -1.586 30.917 32.500 0.005 0.000 1.228 57 K HN 0.290 nan 8.250 nan 0.000 0.483 58 R N -0.231 120.273 120.500 0.006 0.000 4.218 58 R HA 0.038 4.378 4.340 0.000 0.000 0.208 58 R C 1.334 177.640 176.300 0.010 0.000 2.100 58 R CA 0.534 56.638 56.100 0.007 0.000 1.727 58 R CB 0.071 30.375 30.300 0.007 0.000 1.186 58 R HN 0.186 nan 8.270 nan 0.000 0.645 59 V N 0.368 120.288 119.914 0.010 0.000 3.661 59 V HA -0.055 4.065 4.120 0.000 0.000 0.271 59 V C 0.448 176.549 176.094 0.011 0.000 1.315 59 V CA 0.661 62.968 62.300 0.013 0.000 1.072 59 V CB -0.483 31.349 31.823 0.015 0.000 0.830 59 V HN 0.772 nan 8.190 nan 0.000 0.443 60 N N 2.322 121.026 118.700 0.008 0.000 1.075 60 N HA -0.464 4.276 4.740 0.000 0.000 0.133 60 N C 1.362 176.874 175.510 0.004 0.000 0.564 60 N CA 2.511 55.564 53.050 0.006 0.000 0.891 60 N CB -1.215 37.276 38.487 0.005 0.000 1.364 60 N HN 0.584 nan 8.380 nan 0.000 0.547 61 R N 0.292 120.794 120.500 0.002 0.000 2.223 61 R HA 0.180 4.520 4.340 0.000 0.000 0.198 61 R C -1.401 174.897 176.300 -0.004 0.000 0.984 61 R CA 0.383 56.482 56.100 -0.003 0.000 1.018 61 R CB -0.719 29.579 30.300 -0.004 0.000 0.945 61 R HN 0.457 nan 8.270 nan 0.000 0.479 62 P HA 0.027 nan 4.420 nan 0.000 0.228 62 P C 0.644 177.951 177.300 0.012 0.000 1.748 62 P CA 0.061 63.165 63.100 0.006 0.000 0.909 62 P CB 0.170 31.878 31.700 0.014 0.000 1.882 63 L N 0.939 122.166 121.223 0.006 0.000 1.933 63 L HA -0.170 4.170 4.340 0.000 0.000 0.220 63 L C 1.546 178.435 176.870 0.032 0.000 1.078 63 L CA 1.684 56.533 54.840 0.016 0.000 0.773 63 L CB -0.508 41.556 42.059 0.009 0.000 0.890 63 L HN 0.188 nan 8.230 nan 0.000 0.434 64 K N -0.010 120.400 120.400 0.016 0.000 3.003 64 K HA -0.212 4.108 4.320 0.000 0.000 0.257 64 K C 0.580 177.271 176.600 0.153 0.000 0.958 64 K CA 0.441 56.758 56.287 0.051 0.000 0.707 64 K CB -1.670 30.850 32.500 0.033 0.000 1.279 64 K HN 0.678 nan 8.250 nan 0.000 0.479 65 G N 0.602 109.483 108.800 0.135 0.000 3.314 65 G HA2 -0.077 3.883 3.960 0.000 0.000 0.238 65 G HA3 -0.077 3.883 3.960 0.000 0.000 0.238 65 G C 0.428 175.450 174.900 0.203 0.000 1.184 65 G CA 0.287 45.477 45.100 0.150 0.000 0.806 65 G HN 0.811 nan 8.290 nan 0.000 0.536 66 H N -1.724 117.383 119.070 0.061 0.000 4.154 66 H HA 0.427 4.983 4.556 0.000 0.000 0.224 66 H C -0.879 174.486 175.328 0.061 0.000 1.227 66 H CA -0.457 55.608 56.048 0.029 0.000 1.274 66 H CB -0.632 29.129 29.762 -0.003 0.000 1.426 66 H HN 0.172 nan 8.280 nan 0.000 0.788 67 F N -0.259 119.676 119.950 -0.025 0.000 2.596 67 F HA 0.417 4.944 4.527 0.000 0.000 0.311 67 F C 0.777 176.554 175.800 -0.038 0.000 1.116 67 F CA -0.793 57.152 58.000 -0.092 0.000 0.957 67 F CB 1.397 40.346 39.000 -0.085 0.000 1.250 67 F HN 0.189 nan 8.300 nan 0.000 0.444 68 A N 3.325 126.392 122.820 0.412 0.000 2.204 68 A HA -0.199 4.121 4.320 0.000 0.000 0.220 68 A C 1.282 178.967 177.584 0.168 0.000 1.165 68 A CA 1.554 53.725 52.037 0.224 0.000 0.671 68 A CB -0.444 18.666 19.000 0.185 0.000 0.792 68 A HN 0.526 nan 8.150 nan 0.000 0.473 69 K N -0.132 120.374 120.400 0.175 0.000 2.862 69 K HA 0.501 4.821 4.320 0.000 0.000 0.229 69 K C 1.278 177.886 176.600 0.013 0.000 1.107 69 K CA 0.522 56.801 56.287 -0.013 0.000 1.222 69 K CB -0.258 32.090 32.500 -0.252 0.000 1.067 69 K HN 0.365 nan 8.250 nan 0.000 0.464 70 A N 0.294 123.152 122.820 0.064 0.000 1.897 70 A HA 0.047 4.367 4.320 0.000 0.000 0.215 70 A C 1.850 179.446 177.584 0.020 0.000 1.181 70 A CA 1.105 53.173 52.037 0.052 0.000 0.620 70 A CB -0.865 18.173 19.000 0.065 0.000 0.821 70 A HN 0.461 nan 8.150 nan 0.000 0.443 71 G N -1.007 107.801 108.800 0.015 0.000 2.453 71 G HA2 -0.088 3.872 3.960 0.000 0.000 0.313 71 G HA3 -0.088 3.872 3.960 0.000 0.000 0.313 71 G C 0.494 175.392 174.900 -0.004 0.000 0.948 71 G CA 0.685 45.785 45.100 -0.001 0.000 0.846 71 G HN 1.548 nan 8.290 nan 0.000 0.512 72 V N -2.136 117.781 119.914 0.005 0.000 3.478 72 V HA -0.187 3.933 4.120 0.000 0.000 0.490 72 V C 0.769 176.863 176.094 0.000 0.000 0.682 72 V CA 0.840 63.142 62.300 0.003 0.000 2.029 72 V CB -1.148 30.672 31.823 -0.005 0.000 2.466 72 V HN 1.061 nan 8.190 nan 0.000 0.504 73 E N 7.696 127.902 120.200 0.010 0.000 2.537 73 E HA 0.115 4.465 4.350 0.000 0.000 0.269 73 E C -1.660 174.940 176.600 0.001 0.000 1.038 73 E CA 0.018 56.425 56.400 0.013 0.000 0.977 73 E CB 0.493 30.207 29.700 0.022 0.000 0.973 73 E HN 0.614 nan 8.360 nan 0.000 0.456 74 P HA 0.037 nan 4.420 nan 0.000 0.282 74 P C 0.048 177.357 177.300 0.016 0.000 1.259 74 P CA -0.333 62.765 63.100 -0.002 0.000 0.826 74 P CB 1.256 32.966 31.700 0.017 0.000 1.064 75 V N 2.141 122.061 119.914 0.011 0.000 2.261 75 V HA -0.055 4.065 4.120 0.000 0.000 0.235 75 V C 2.391 178.525 176.094 0.067 0.000 1.044 75 V CA 1.251 63.569 62.300 0.030 0.000 1.007 75 V CB -1.709 30.126 31.823 0.020 0.000 0.647 75 V HN 0.402 nan 8.190 nan 0.000 0.462 76 R N -0.259 120.308 120.500 0.112 0.000 2.371 76 R HA 0.037 4.377 4.340 0.000 0.000 0.226 76 R C 0.535 176.931 176.300 0.160 0.000 1.132 76 R CA 0.632 56.837 56.100 0.176 0.000 1.027 76 R CB -0.978 29.539 30.300 0.361 0.000 0.848 76 R HN 0.536 nan 8.270 nan 0.000 0.479 77 I N -1.729 118.923 120.570 0.136 0.000 8.930 77 I HA -0.309 3.861 4.170 0.000 0.000 0.309 77 I C -0.904 175.268 176.117 0.091 0.000 1.882 77 I CA -0.265 61.090 61.300 0.090 0.000 2.029 77 I CB 0.042 38.082 38.000 0.066 0.000 3.922 77 I HN -0.067 nan 8.210 nan 0.000 0.183 78 L N 4.735 125.998 121.223 0.067 0.000 2.499 78 L HA 0.283 4.623 4.340 0.000 0.000 0.273 78 L C 0.345 177.248 176.870 0.055 0.000 1.195 78 L CA 0.596 55.472 54.840 0.059 0.000 0.882 78 L CB 0.162 42.253 42.059 0.053 0.000 1.133 78 L HN 0.383 nan 8.230 nan 0.000 0.483 79 R N 1.864 122.395 120.500 0.052 0.000 2.584 79 R HA 0.324 4.664 4.340 0.000 0.000 0.276 79 R C -1.026 175.308 176.300 0.056 0.000 1.046 79 R CA -0.649 55.479 56.100 0.046 0.000 0.906 79 R CB 2.062 32.378 30.300 0.027 0.000 1.215 79 R HN 0.608 nan 8.270 nan 0.000 0.449 80 E N 3.062 123.305 120.200 0.071 0.000 2.349 80 E HA 0.296 4.646 4.350 0.000 0.000 0.262 80 E C -0.257 176.405 176.600 0.104 0.000 1.088 80 E CA -0.491 55.967 56.400 0.097 0.000 0.899 80 E CB 1.106 30.890 29.700 0.140 0.000 1.044 80 E HN 0.215 nan 8.360 nan 0.000 0.420 81 I N 2.345 123.000 120.570 0.143 0.000 2.466 81 I HA 0.176 4.346 4.170 0.000 0.000 0.289 81 I C 0.751 176.991 176.117 0.204 0.000 1.026 81 I CA -0.583 60.821 61.300 0.174 0.000 1.078 81 I CB 1.508 39.673 38.000 0.275 0.000 1.249 81 I HN 0.502 nan 8.210 nan 0.000 0.429 82 R N 4.205 124.804 120.500 0.165 0.000 1.046 82 R HA -0.064 4.276 4.340 0.000 0.000 0.072 82 R C 0.012 176.431 176.300 0.199 0.000 0.466 82 R CA 1.299 57.505 56.100 0.177 0.000 2.054 82 R CB -0.209 30.166 30.300 0.125 0.000 0.479 82 R HN 0.424 nan 8.270 nan 0.000 0.782 83 D N 0.648 121.148 120.400 0.165 0.000 2.540 83 D HA 0.080 4.720 4.640 0.000 0.000 0.237 83 D C -1.009 175.432 176.300 0.234 0.000 1.181 83 D CA 0.721 54.816 54.000 0.159 0.000 1.119 83 D CB -0.862 40.006 40.800 0.113 0.000 1.119 83 D HN 0.225 nan 8.370 nan 0.000 0.498 84 F N 1.644 121.607 119.950 0.023 0.000 2.605 84 F HA 0.249 4.776 4.527 -0.000 0.000 0.320 84 F C -1.354 174.444 175.800 -0.005 0.000 1.159 84 F CA -0.887 57.117 58.000 0.007 0.000 0.999 84 F CB 1.495 40.498 39.000 0.006 0.000 1.258 84 F HN -0.106 nan 8.300 nan 0.000 0.464 85 N N 8.020 126.592 118.700 -0.212 0.000 2.558 85 N HA 0.373 5.113 4.740 0.000 0.000 0.285 85 N C -3.079 172.216 175.510 -0.358 0.000 1.112 85 N CA -0.993 51.838 53.050 -0.364 0.000 0.857 85 N CB 2.631 41.038 38.487 -0.134 0.000 1.376 85 N HN 0.409 nan 8.380 nan 0.000 0.526 86 P HA 0.277 nan 4.420 nan 0.000 0.304 86 P C -0.939 176.271 177.300 -0.150 0.000 1.310 86 P CA -0.402 62.527 63.100 -0.286 0.000 0.796 86 P CB 0.825 32.290 31.700 -0.392 0.000 1.297 87 E N -0.331 119.825 120.200 -0.075 0.000 1.939 87 E HA 0.230 4.580 4.350 0.000 0.000 0.259 87 E C 0.588 177.147 176.600 -0.068 0.000 1.259 87 E CA -0.570 55.799 56.400 -0.052 0.000 0.971 87 E CB -1.058 28.628 29.700 -0.024 0.000 1.055 87 E HN 0.511 nan 8.360 nan 0.000 0.420 88 G N 3.438 112.197 108.800 -0.068 0.000 2.515 88 G HA2 -0.064 3.896 3.960 0.000 0.000 0.290 88 G HA3 -0.064 3.896 3.960 0.000 0.000 0.290 88 G C -0.004 174.860 174.900 -0.059 0.000 0.795 88 G CA 0.078 45.134 45.100 -0.073 0.000 1.866 88 G HN 0.727 nan 8.290 nan 0.000 0.476 89 D N -0.653 119.685 120.400 -0.104 0.000 2.599 89 D HA 0.085 4.725 4.640 0.000 0.000 0.472 89 D C 0.014 176.253 176.300 -0.103 0.000 1.161 89 D CA 0.312 54.254 54.000 -0.097 0.000 1.048 89 D CB 0.352 41.133 40.800 -0.031 0.000 1.602 89 D HN 0.327 nan 8.370 nan 0.000 0.380 90 T N -0.420 114.071 114.554 -0.104 0.000 3.384 90 T HA 0.051 4.401 4.350 0.000 0.000 0.410 90 T C -1.451 173.226 174.700 -0.039 0.000 1.026 90 T CA -0.632 61.426 62.100 -0.069 0.000 1.028 90 T CB 0.190 69.031 68.868 -0.046 0.000 1.387 90 T HN -0.134 nan 8.240 nan 0.000 0.424 91 V N 4.092 123.996 119.914 -0.018 0.000 2.465 91 V HA 0.452 4.572 4.120 0.000 0.000 0.279 91 V C 1.211 177.313 176.094 0.014 0.000 1.045 91 V CA 0.523 62.833 62.300 0.017 0.000 0.938 91 V CB 1.794 33.662 31.823 0.075 0.000 0.986 91 V HN 1.121 nan 8.190 nan 0.000 0.467 92 T N 3.376 117.926 114.554 -0.007 0.000 3.044 92 T HA 0.173 4.524 4.350 0.000 0.000 0.237 92 T C 1.057 175.760 174.700 0.005 0.000 1.001 92 T CA 1.083 63.183 62.100 0.001 0.000 1.160 92 T CB 0.684 69.549 68.868 -0.005 0.000 0.889 92 T HN 0.474 nan 8.240 nan 0.000 0.442 93 V N -0.279 119.610 119.914 -0.041 0.000 0.353 93 V HA -0.161 3.959 4.120 0.000 0.000 0.092 93 V C 1.179 177.258 176.094 -0.025 0.000 2.832 93 V CA 0.970 63.260 62.300 -0.017 0.000 3.861 93 V CB -0.859 30.997 31.823 0.055 0.000 1.105 93 V HN 0.387 nan 8.190 nan 0.000 1.165 94 E N 0.330 120.520 120.200 -0.017 0.000 2.455 94 E HA -0.179 4.171 4.350 0.000 0.000 0.202 94 E C 1.651 178.222 176.600 -0.048 0.000 1.045 94 E CA 1.424 57.820 56.400 -0.007 0.000 0.872 94 E CB -0.078 29.622 29.700 -0.000 0.000 0.792 94 E HN 0.710 nan 8.360 nan 0.000 0.542 95 I N 0.354 120.833 120.570 -0.151 0.000 2.248 95 I HA -0.232 3.938 4.170 0.000 0.000 0.248 95 I C 0.664 176.608 176.117 -0.287 0.000 1.107 95 I CA 1.232 62.349 61.300 -0.305 0.000 1.373 95 I CB -0.198 37.438 38.000 -0.606 0.000 1.055 95 I HN -0.043 nan 8.210 nan 0.000 0.418 96 F N 1.068 121.011 119.950 -0.012 0.000 2.420 96 F HA 0.465 4.992 4.527 -0.000 0.000 0.342 96 F C 0.611 176.405 175.800 -0.010 0.000 1.113 96 F CA -1.255 56.733 58.000 -0.020 0.000 1.059 96 F CB 0.597 39.582 39.000 -0.025 0.000 1.128 96 F HN -0.227 nan 8.300 nan 0.000 0.475 97 K N 3.865 124.385 120.400 0.200 0.000 2.164 97 K HA 0.439 4.759 4.320 0.000 0.000 0.258 97 K C -2.609 174.033 176.600 0.071 0.000 0.951 97 K CA -1.908 54.441 56.287 0.103 0.000 0.844 97 K CB 1.493 34.035 32.500 0.069 0.000 1.099 97 K HN 0.209 nan 8.250 nan 0.000 0.435 98 P HA -0.080 nan 4.420 nan 0.000 0.262 98 P C 0.534 177.838 177.300 0.007 0.000 1.182 98 P CA 0.987 64.098 63.100 0.018 0.000 0.761 98 P CB 0.447 32.159 31.700 0.019 0.000 0.795 99 G N 1.778 110.570 108.800 -0.012 0.000 2.232 99 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 99 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 99 G C 0.081 174.965 174.900 -0.027 0.000 0.996 99 G CA -0.401 44.689 45.100 -0.016 0.000 0.626 99 G HN 0.540 nan 8.290 nan 0.000 0.509 100 E N 0.931 121.112 120.200 -0.031 0.000 2.383 100 E HA 0.438 4.788 4.350 0.000 0.000 0.264 100 E C 0.316 176.853 176.600 -0.105 0.000 1.050 100 E CA -0.337 56.034 56.400 -0.048 0.000 0.896 100 E CB 0.556 30.244 29.700 -0.020 0.000 0.982 100 E HN 0.112 nan 8.360 nan 0.000 0.424 101 R N 1.500 121.940 120.500 -0.099 0.000 2.346 101 R HA 0.361 4.701 4.340 0.000 0.000 0.311 101 R C -0.355 175.842 176.300 -0.171 0.000 0.983 101 R CA -0.454 55.574 56.100 -0.120 0.000 0.880 101 R CB 1.244 31.499 30.300 -0.075 0.000 1.100 101 R HN 0.408 nan 8.270 nan 0.000 0.453 102 V N -1.202 118.582 119.914 -0.217 0.000 3.141 102 V HA 0.584 4.704 4.120 0.000 0.000 0.312 102 V C -0.702 175.298 176.094 -0.157 0.000 1.157 102 V CA -1.140 61.012 62.300 -0.247 0.000 1.041 102 V CB 2.714 34.257 31.823 -0.466 0.000 1.071 102 V HN 0.484 nan 8.190 nan 0.000 0.441 103 D N 1.149 121.477 120.400 -0.121 0.000 2.192 103 D HA 0.660 5.300 4.640 0.000 0.000 0.246 103 D C -0.700 175.555 176.300 -0.075 0.000 1.042 103 D CA -0.104 53.848 54.000 -0.080 0.000 0.847 103 D CB 2.109 42.880 40.800 -0.049 0.000 1.186 103 D HN 0.528 nan 8.370 nan 0.000 0.461 104 V N 2.000 121.875 119.914 -0.065 0.000 2.459 104 V HA 0.420 4.540 4.120 0.000 0.000 0.295 104 V C 0.222 176.292 176.094 -0.039 0.000 1.029 104 V CA -0.479 61.788 62.300 -0.056 0.000 0.874 104 V CB 1.964 33.750 31.823 -0.062 0.000 0.985 104 V HN 0.520 nan 8.190 nan 0.000 0.438 105 T N 3.350 117.884 114.554 -0.034 0.000 2.855 105 T HA 0.829 5.179 4.350 0.000 0.000 0.281 105 T C 0.280 174.961 174.700 -0.031 0.000 1.007 105 T CA -0.257 61.827 62.100 -0.027 0.000 1.009 105 T CB 1.799 70.654 68.868 -0.021 0.000 0.983 105 T HN 1.069 nan 8.240 nan 0.000 0.455 106 G N 0.574 109.358 108.800 -0.026 0.000 2.663 106 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 106 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 106 G C -1.359 173.528 174.900 -0.021 0.000 1.372 106 G CA -0.614 44.470 45.100 -0.027 0.000 0.781 106 G HN 0.576 nan 8.290 nan 0.000 0.491 107 T N 1.438 115.979 114.554 -0.021 0.000 2.788 107 T HA 0.530 4.880 4.350 0.000 0.000 0.296 107 T C 0.591 175.274 174.700 -0.028 0.000 1.009 107 T CA -0.180 61.910 62.100 -0.018 0.000 0.949 107 T CB 0.675 69.535 68.868 -0.013 0.000 0.946 107 T HN 0.936 nan 8.240 nan 0.000 0.453 108 S N 3.873 119.555 115.700 -0.031 0.000 2.549 108 S HA 0.246 4.716 4.470 0.000 0.000 0.286 108 S C 0.293 174.844 174.600 -0.082 0.000 1.314 108 S CA -0.720 57.447 58.200 -0.054 0.000 1.062 108 S CB 0.306 63.474 63.200 -0.054 0.000 0.865 108 S HN 0.555 nan 8.310 nan 0.000 0.498 109 K N 1.365 121.705 120.400 -0.100 0.000 2.494 109 K HA 0.283 4.603 4.320 0.000 0.000 0.273 109 K C 0.705 177.198 176.600 -0.179 0.000 0.970 109 K CA 0.848 57.064 56.287 -0.118 0.000 0.963 109 K CB 0.105 32.537 32.500 -0.113 0.000 0.913 109 K HN 0.828 nan 8.250 nan 0.000 0.502 110 G N 1.690 110.391 108.800 -0.166 0.000 2.415 110 G HA2 0.198 4.158 3.960 0.000 0.000 0.317 110 G HA3 0.198 4.158 3.960 0.000 0.000 0.317 110 G C -0.009 174.733 174.900 -0.262 0.000 1.152 110 G CA -0.573 44.403 45.100 -0.206 0.000 0.956 110 G HN 0.561 nan 8.290 nan 0.000 0.458 111 R N 1.693 121.968 120.500 -0.376 0.000 2.299 111 R HA 0.284 4.624 4.340 0.000 0.000 0.197 111 R C 1.848 178.008 176.300 -0.234 0.000 0.971 111 R CA 0.892 56.794 56.100 -0.329 0.000 1.030 111 R CB 0.130 30.136 30.300 -0.490 0.000 0.932 111 R HN 0.910 nan 8.270 nan 0.000 0.477 112 G N 1.085 109.681 108.800 -0.341 0.000 2.539 112 G HA2 -0.358 3.602 3.960 0.000 0.000 0.256 112 G HA3 -0.358 3.602 3.960 0.000 0.000 0.256 112 G C -0.436 174.337 174.900 -0.212 0.000 1.233 112 G CA -0.275 44.631 45.100 -0.324 0.000 0.936 112 G HN 0.278 nan 8.290 nan 0.000 0.571 113 F N 2.720 122.578 119.950 -0.154 0.000 2.502 113 F HA 0.474 5.001 4.527 0.000 0.000 0.361 113 F C 1.095 176.862 175.800 -0.055 0.000 1.157 113 F CA 0.435 58.398 58.000 -0.062 0.000 1.096 113 F CB -0.093 38.889 39.000 -0.030 0.000 1.141 113 F HN 0.813 nan 8.300 nan 0.000 0.579 114 A N 5.097 128.003 122.820 0.143 0.000 2.301 114 A HA 0.608 4.928 4.320 0.000 0.000 0.312 114 A C 0.376 178.031 177.584 0.118 0.000 1.182 114 A CA -0.151 51.964 52.037 0.130 0.000 0.826 114 A CB 0.457 19.570 19.000 0.189 0.000 1.134 114 A HN 0.864 nan 8.150 nan 0.000 0.501 115 G N 0.374 109.225 108.800 0.085 0.000 2.544 115 G HA2 0.450 4.410 3.960 0.000 0.000 0.242 115 G HA3 0.450 4.410 3.960 0.000 0.000 0.242 115 G C 0.381 175.229 174.900 -0.087 0.000 1.247 115 G CA 0.261 45.374 45.100 0.022 0.000 0.840 115 G HN 1.710 nan 8.290 nan 0.000 0.578 116 V N 4.391 124.231 119.914 -0.124 0.000 2.901 116 V HA 0.323 4.443 4.120 0.000 0.000 0.307 116 V C 0.736 176.735 176.094 -0.158 0.000 1.084 116 V CA 0.778 62.916 62.300 -0.269 0.000 1.184 116 V CB 0.313 31.838 31.823 -0.497 0.000 0.941 116 V HN 1.784 nan 8.190 nan 0.000 0.493 117 M N 5.143 124.685 119.600 -0.097 0.000 3.883 117 M HA -0.136 4.344 4.480 0.000 0.000 0.160 117 M C -0.050 176.254 176.300 0.008 0.000 1.501 117 M CA 1.626 56.962 55.300 0.060 0.000 1.045 117 M CB -1.151 31.521 32.600 0.119 0.000 1.332 117 M HN 1.139 nan 8.290 nan 0.000 0.350 118 K N 1.263 121.654 120.400 -0.016 0.000 3.269 118 K HA -0.044 4.276 4.320 0.000 0.000 0.431 118 K C 0.838 177.391 176.600 -0.078 0.000 0.596 118 K CA 1.036 57.330 56.287 0.012 0.000 1.926 118 K CB -1.007 31.511 32.500 0.028 0.000 0.586 118 K HN 0.709 nan 8.250 nan 0.000 0.361 119 R N -0.250 120.036 120.500 -0.356 0.000 2.064 119 R HA 0.038 4.378 4.340 0.000 0.000 0.228 119 R C 1.812 177.535 176.300 -0.962 0.000 1.144 119 R CA 2.202 57.633 56.100 -1.114 0.000 0.932 119 R CB -0.321 29.226 30.300 -1.255 0.000 0.833 119 R HN 0.406 nan 8.270 nan 0.000 0.429 120 W N -0.675 120.433 121.300 -0.320 0.000 3.177 120 W HA 0.207 4.867 4.660 0.000 0.000 0.309 120 W C 0.183 176.743 176.519 0.068 0.000 1.224 120 W CA -0.354 56.874 57.345 -0.194 0.000 1.718 120 W CB 0.391 29.610 29.460 -0.402 0.000 1.078 120 W HN 0.377 nan 8.180 nan 0.000 0.618 121 N N -1.830 117.023 118.700 0.255 0.000 2.967 121 N HA -0.195 4.545 4.740 0.000 0.000 0.241 121 N C -0.306 175.439 175.510 0.392 0.000 0.983 121 N CA -0.025 53.185 53.050 0.267 0.000 0.918 121 N CB -1.462 37.164 38.487 0.232 0.000 1.109 121 N HN -0.126 nan 8.380 nan 0.000 0.567 122 F N 0.739 120.760 119.950 0.118 0.000 2.586 122 F HA 0.227 4.754 4.527 -0.000 0.000 0.344 122 F C 1.906 177.748 175.800 0.069 0.000 1.188 122 F CA 0.177 58.230 58.000 0.089 0.000 1.359 122 F CB 0.134 39.192 39.000 0.097 0.000 1.129 122 F HN 0.097 nan 8.300 nan 0.000 0.609 123 A N 1.802 124.740 122.820 0.197 0.000 2.208 123 A HA 0.373 4.693 4.320 0.000 0.000 0.209 123 A C 1.598 179.264 177.584 0.136 0.000 1.161 123 A CA 0.692 52.802 52.037 0.122 0.000 0.782 123 A CB -1.268 17.764 19.000 0.053 0.000 0.816 123 A HN 1.234 nan 8.150 nan 0.000 0.477 124 G N -1.087 107.826 108.800 0.188 0.000 2.578 124 G HA2 0.080 4.040 3.960 0.000 0.000 0.284 124 G HA3 0.080 4.040 3.960 0.000 0.000 0.284 124 G C 0.589 175.564 174.900 0.125 0.000 1.283 124 G CA 0.049 45.252 45.100 0.171 0.000 0.944 124 G HN 1.466 nan 8.290 nan 0.000 0.558 125 G N -0.663 108.209 108.800 0.120 0.000 2.552 125 G HA2 0.750 4.710 3.960 0.000 0.000 0.324 125 G HA3 0.750 4.710 3.960 0.000 0.000 0.324 125 G C -2.555 172.412 174.900 0.112 0.000 1.217 125 G CA -0.421 44.727 45.100 0.080 0.000 0.989 125 G HN 0.704 nan 8.290 nan 0.000 0.490 126 P HA 0.227 nan 4.420 nan 0.000 0.271 126 P C -0.383 177.075 177.300 0.264 0.000 1.216 126 P CA -0.223 62.970 63.100 0.155 0.000 0.776 126 P CB 1.019 32.806 31.700 0.145 0.000 0.881 127 D N -0.546 120.005 120.400 0.251 0.000 2.349 127 D HA -0.001 4.639 4.640 0.000 0.000 0.224 127 D C 1.063 177.537 176.300 0.290 0.000 1.029 127 D CA 0.753 54.916 54.000 0.271 0.000 0.879 127 D CB 0.214 41.079 40.800 0.109 0.000 0.906 127 D HN 0.435 nan 8.370 nan 0.000 0.528 128 S N -2.524 113.330 115.700 0.257 0.000 3.813 128 S HA 0.324 4.794 4.470 0.000 0.000 0.309 128 S C 0.322 175.044 174.600 0.203 0.000 1.136 128 S CA -0.345 57.965 58.200 0.184 0.000 1.190 128 S CB 1.534 64.744 63.200 0.016 0.000 1.582 128 S HN 0.073 nan 8.310 nan 0.000 0.647 129 H N 0.867 119.982 119.070 0.075 0.000 1.452 129 H HA -0.169 4.387 4.556 0.000 0.000 0.090 129 H C 1.116 176.475 175.328 0.052 0.000 1.068 129 H CA 2.049 58.127 56.048 0.050 0.000 1.901 129 H CB -1.761 28.025 29.762 0.041 0.000 2.257 129 H HN 1.183 nan 8.280 nan 0.000 0.961 130 G N 1.055 109.990 108.800 0.225 0.000 2.905 130 G HA2 0.225 4.185 3.960 0.000 0.000 0.233 130 G HA3 0.225 4.185 3.960 0.000 0.000 0.233 130 G C 0.599 175.558 174.900 0.098 0.000 1.243 130 G CA 0.586 45.754 45.100 0.113 0.000 0.856 130 G HN 0.942 nan 8.290 nan 0.000 0.594 131 A N -0.216 122.639 122.820 0.059 0.000 2.476 131 A HA 0.147 4.467 4.320 0.000 0.000 0.367 131 A C 0.960 178.569 177.584 0.042 0.000 1.278 131 A CA 1.464 53.536 52.037 0.059 0.000 1.184 131 A CB -0.027 18.981 19.000 0.015 0.000 1.159 131 A HN 1.537 nan 8.150 nan 0.000 0.560 132 H N -1.553 117.430 119.070 -0.145 0.000 3.591 132 H HA 0.230 4.786 4.556 0.000 0.000 0.232 132 H C -0.119 175.108 175.328 -0.168 0.000 1.304 132 H CA -0.036 55.886 56.048 -0.210 0.000 1.112 132 H CB -0.310 29.538 29.762 0.143 0.000 2.909 132 H HN 0.698 nan 8.280 nan 0.000 0.595 133 K N 1.312 121.558 120.400 -0.257 0.000 2.413 133 K HA 0.174 4.494 4.320 0.000 0.000 0.204 133 K C 1.137 177.511 176.600 -0.376 0.000 1.041 133 K CA 0.084 56.227 56.287 -0.240 0.000 1.082 133 K CB 0.728 33.163 32.500 -0.108 0.000 0.871 133 K HN 0.246 nan 8.250 nan 0.000 0.535 134 I N -1.144 119.139 120.570 -0.479 0.000 3.736 134 I HA 0.146 4.316 4.170 0.000 0.000 0.338 134 I C 0.392 176.441 176.117 -0.114 0.000 1.558 134 I CA 0.003 61.088 61.300 -0.358 0.000 1.147 134 I CB -0.893 36.937 38.000 -0.283 0.000 1.275 134 I HN 0.125 nan 8.210 nan 0.000 0.454 135 H N 2.357 121.430 119.070 0.005 0.000 2.456 135 H HA 0.086 4.642 4.556 0.000 0.000 0.296 135 H C 0.593 175.971 175.328 0.083 0.000 1.079 135 H CA 1.043 57.099 56.048 0.013 0.000 1.322 135 H CB 0.308 30.029 29.762 -0.069 0.000 1.388 135 H HN 0.524 nan 8.280 nan 0.000 0.538 136 R N 0.358 121.010 120.500 0.253 0.000 2.659 136 R HA 0.179 4.519 4.340 0.000 0.000 0.418 136 R C -0.186 176.181 176.300 0.111 0.000 1.076 136 R CA -0.133 56.062 56.100 0.158 0.000 1.093 136 R CB 0.888 31.245 30.300 0.095 0.000 1.400 136 R HN 0.282 nan 8.270 nan 0.000 0.583 137 H N 0.933 120.047 119.070 0.074 0.000 2.517 137 H HA 0.180 4.736 4.556 0.000 0.000 0.346 137 H C -1.517 173.891 175.328 0.135 0.000 1.222 137 H CA -1.709 54.385 56.048 0.077 0.000 1.314 137 H CB 2.007 31.791 29.762 0.037 0.000 1.609 137 H HN -0.084 nan 8.280 nan 0.000 0.571 138 P HA 0.126 nan 4.420 nan 0.000 0.255 138 P C 0.622 178.100 177.300 0.297 0.000 1.248 138 P CA 0.666 63.956 63.100 0.317 0.000 0.807 138 P CB 0.768 32.599 31.700 0.218 0.000 1.150 139 G N 0.537 109.461 108.800 0.206 0.000 2.542 139 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 139 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 139 G C -0.248 174.710 174.900 0.097 0.000 1.286 139 G CA -0.140 45.032 45.100 0.120 0.000 0.904 139 G HN 0.494 nan 8.290 nan 0.000 0.577 140 S N -0.427 115.307 115.700 0.056 0.000 2.585 140 S HA 0.531 5.001 4.470 0.000 0.000 0.273 140 S C 1.614 176.245 174.600 0.052 0.000 1.339 140 S CA 0.332 58.557 58.200 0.041 0.000 1.028 140 S CB 0.564 63.774 63.200 0.017 0.000 0.906 140 S HN 1.704 nan 8.310 nan 0.000 0.528 141 I N 0.485 121.077 120.570 0.036 0.000 4.082 141 I HA 0.580 4.750 4.170 0.000 0.000 0.337 141 I C 0.666 176.767 176.117 -0.028 0.000 1.352 141 I CA -0.537 60.781 61.300 0.030 0.000 1.097 141 I CB -0.111 37.907 38.000 0.030 0.000 1.048 141 I HN 0.653 nan 8.210 nan 0.000 0.393 142 G N 0.612 109.388 108.800 -0.040 0.000 2.706 142 G HA2 0.411 4.371 3.960 0.000 0.000 0.307 142 G HA3 0.411 4.371 3.960 0.000 0.000 0.307 142 G C -1.399 173.464 174.900 -0.062 0.000 1.307 142 G CA -0.604 44.436 45.100 -0.100 0.000 0.790 142 G HN 0.201 nan 8.290 nan 0.000 0.503 143 N N -1.347 117.303 118.700 -0.083 0.000 2.104 143 N HA 0.516 5.256 4.740 0.000 0.000 0.225 143 N C 0.933 176.420 175.510 -0.037 0.000 1.309 143 N CA -0.714 52.312 53.050 -0.040 0.000 0.944 143 N CB 0.676 39.146 38.487 -0.027 0.000 1.225 143 N HN 0.271 nan 8.380 nan 0.000 0.350 144 R N 0.201 120.682 120.500 -0.032 0.000 2.787 144 R HA 0.340 4.680 4.340 0.000 0.000 0.097 144 R C 0.942 177.225 176.300 -0.029 0.000 0.862 144 R CA -0.422 55.662 56.100 -0.026 0.000 0.681 144 R CB -0.379 29.912 30.300 -0.016 0.000 0.589 144 R HN 0.076 nan 8.270 nan 0.000 0.348 145 K N 1.163 121.551 120.400 -0.020 0.000 2.147 145 K HA -0.055 4.265 4.320 0.000 0.000 0.205 145 K C 0.625 177.213 176.600 -0.020 0.000 1.049 145 K CA 1.293 57.569 56.287 -0.019 0.000 0.936 145 K CB -0.269 32.224 32.500 -0.012 0.000 0.722 145 K HN 0.582 nan 8.250 nan 0.000 0.446 146 T N -1.289 113.254 114.554 -0.017 0.000 2.841 146 T HA 0.348 4.698 4.350 0.000 0.000 0.283 146 T C -2.161 172.527 174.700 -0.020 0.000 1.000 146 T CA -1.823 60.268 62.100 -0.015 0.000 0.977 146 T CB 2.345 71.211 68.868 -0.003 0.000 0.979 146 T HN -0.167 nan 8.240 nan 0.000 0.446 147 P HA 0.156 nan 4.420 nan 0.000 0.237 147 P C 1.230 178.503 177.300 -0.046 0.000 1.178 147 P CA 0.936 64.018 63.100 -0.030 0.000 0.766 147 P CB -0.489 31.190 31.700 -0.036 0.000 0.876 148 G N 1.127 109.892 108.800 -0.059 0.000 2.168 148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 148 G C 0.262 175.121 174.900 -0.069 0.000 0.997 148 G CA 0.636 45.703 45.100 -0.054 0.000 0.708 148 G HN 0.693 nan 8.290 nan 0.000 0.520 149 R N -2.400 118.035 120.500 -0.109 0.000 2.870 149 R HA 0.777 5.117 4.340 0.000 0.000 0.262 149 R C -1.575 174.596 176.300 -0.216 0.000 1.112 149 R CA -0.766 55.264 56.100 -0.118 0.000 0.976 149 R CB 1.152 31.403 30.300 -0.082 0.000 1.261 149 R HN 0.346 nan 8.270 nan 0.000 0.453 150 V N 1.901 121.700 119.914 -0.191 0.000 2.487 150 V HA 0.343 4.463 4.120 0.000 0.000 0.298 150 V C -0.905 175.073 176.094 -0.193 0.000 1.028 150 V CA -0.865 61.276 62.300 -0.265 0.000 0.860 150 V CB 1.204 32.951 31.823 -0.127 0.000 0.991 150 V HN 0.534 nan 8.190 nan 0.000 0.427 151 Y N 2.487 122.777 120.300 -0.017 0.000 2.903 151 Y HA -0.031 4.519 4.550 -0.000 0.000 0.338 151 Y C 0.860 176.744 175.900 -0.026 0.000 1.265 151 Y CA 0.162 58.247 58.100 -0.025 0.000 1.532 151 Y CB 0.108 38.547 38.460 -0.035 0.000 1.293 151 Y HN 0.505 nan 8.280 nan 0.000 0.609 152 K N 1.147 121.632 120.400 0.141 0.000 2.368 152 K HA 0.364 4.684 4.320 0.000 0.000 0.282 152 K C 0.865 177.498 176.600 0.055 0.000 1.035 152 K CA 0.898 57.225 56.287 0.067 0.000 0.973 152 K CB 0.053 32.580 32.500 0.044 0.000 0.957 152 K HN 0.914 nan 8.250 nan 0.000 0.474 153 G N 2.763 111.578 108.800 0.026 0.000 2.176 153 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 153 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 153 G C -0.153 174.715 174.900 -0.054 0.000 0.986 153 G CA 0.078 45.169 45.100 -0.016 0.000 0.643 153 G HN 0.560 nan 8.290 nan 0.000 0.522 154 K N 1.892 122.296 120.400 0.007 0.000 2.453 154 K HA 0.288 4.608 4.320 0.000 0.000 0.280 154 K C 0.854 177.384 176.600 -0.116 0.000 1.045 154 K CA 0.111 56.395 56.287 -0.005 0.000 1.059 154 K CB 0.176 32.716 32.500 0.068 0.000 0.901 154 K HN 0.305 nan 8.250 nan 0.000 0.475 155 K N 4.975 125.193 120.400 -0.303 0.000 2.466 155 K HA -0.040 4.280 4.320 0.000 0.000 0.278 155 K C -0.063 176.380 176.600 -0.261 0.000 1.048 155 K CA 0.878 56.745 56.287 -0.699 0.000 1.088 155 K CB 0.277 32.048 32.500 -1.215 0.000 0.884 155 K HN 0.555 nan 8.250 nan 0.000 0.478 156 M N 1.161 120.778 119.600 0.028 0.000 2.664 156 M HA 0.346 4.826 4.480 0.000 0.000 0.279 156 M C -0.444 175.978 176.300 0.204 0.000 1.275 156 M CA -0.973 54.390 55.300 0.104 0.000 0.829 156 M CB 1.982 34.630 32.600 0.080 0.000 1.727 156 M HN 0.642 nan 8.290 nan 0.000 0.459 157 A N 0.512 123.391 122.820 0.097 0.000 2.475 157 A HA 0.664 4.984 4.320 0.000 0.000 0.239 157 A C 0.440 178.013 177.584 -0.019 0.000 1.087 157 A CA 0.863 52.954 52.037 0.090 0.000 0.779 157 A CB -0.364 18.775 19.000 0.231 0.000 1.036 157 A HN 1.130 nan 8.150 nan 0.000 0.506 158 G N -1.238 107.419 108.800 -0.238 0.000 2.368 158 G HA2 0.356 4.316 3.960 0.000 0.000 0.302 158 G HA3 0.356 4.316 3.960 0.000 0.000 0.302 158 G C -0.789 173.840 174.900 -0.452 0.000 1.329 158 G CA -0.270 44.436 45.100 -0.656 0.000 0.935 158 G HN 1.365 nan 8.290 nan 0.000 0.590 159 H N -0.099 118.674 119.070 -0.494 0.000 2.815 159 H HA 0.503 5.059 4.556 0.000 0.000 0.350 159 H C -1.119 174.155 175.328 -0.090 0.000 1.080 159 H CA 0.799 56.698 56.048 -0.249 0.000 1.433 159 H CB 0.577 30.217 29.762 -0.203 0.000 1.432 159 H HN 0.708 nan 8.280 nan 0.000 0.592 160 Y N 4.063 124.282 120.300 -0.135 0.000 2.442 160 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 160 Y C -0.118 175.701 175.900 -0.134 0.000 1.100 160 Y CA 0.148 58.163 58.100 -0.142 0.000 1.034 160 Y CB 0.871 39.167 38.460 -0.273 0.000 1.285 160 Y HN 1.050 nan 8.280 nan 0.000 0.440 161 G N 2.690 111.492 108.800 0.004 0.000 2.660 161 G HA2 0.243 4.203 3.960 0.000 0.000 0.215 161 G HA3 0.243 4.203 3.960 0.000 0.000 0.215 161 G C 0.398 175.290 174.900 -0.013 0.000 1.345 161 G CA 0.296 45.285 45.100 -0.185 0.000 0.877 161 G HN 2.255 nan 8.290 nan 0.000 0.549 162 A N -1.448 121.345 122.820 -0.045 0.000 2.861 162 A HA 0.022 4.342 4.320 0.000 0.000 0.261 162 A C 0.689 178.296 177.584 0.038 0.000 1.351 162 A CA 3.345 55.394 52.037 0.019 0.000 0.904 162 A CB -2.162 16.897 19.000 0.099 0.000 1.076 162 A HN 2.378 nan 8.150 nan 0.000 0.729 163 E N -0.939 119.277 120.200 0.026 0.000 2.281 163 E HA 0.690 5.040 4.350 0.000 0.000 0.257 163 E C 0.171 176.776 176.600 0.009 0.000 0.971 163 E CA -1.197 55.217 56.400 0.023 0.000 0.839 163 E CB 0.763 30.486 29.700 0.038 0.000 1.238 163 E HN 0.416 nan 8.360 nan 0.000 0.412 164 R N 0.809 121.313 120.500 0.008 0.000 2.442 164 R HA 0.280 4.620 4.340 0.000 0.000 0.291 164 R C -1.256 175.047 176.300 0.006 0.000 1.069 164 R CA -0.220 55.881 56.100 0.002 0.000 1.022 164 R CB 0.442 30.743 30.300 0.001 0.000 0.976 164 R HN 0.455 nan 8.270 nan 0.000 0.443 165 V N 3.368 123.281 119.914 -0.001 0.000 2.686 165 V HA 0.309 4.429 4.120 0.000 0.000 0.306 165 V C -0.582 175.507 176.094 -0.007 0.000 1.065 165 V CA -0.792 61.508 62.300 0.001 0.000 0.894 165 V CB 2.333 34.156 31.823 -0.001 0.000 1.004 165 V HN 0.811 nan 8.190 nan 0.000 0.424 166 T N 3.778 118.329 114.554 -0.005 0.000 2.833 166 T HA 0.476 4.826 4.350 0.000 0.000 0.297 166 T C -0.494 174.198 174.700 -0.014 0.000 1.015 166 T CA -0.293 61.799 62.100 -0.012 0.000 0.963 166 T CB 1.468 70.329 68.868 -0.011 0.000 0.955 166 T HN 0.687 nan 8.240 nan 0.000 0.449 167 V N 5.512 125.413 119.914 -0.021 0.000 2.472 167 V HA 0.689 4.809 4.120 0.000 0.000 0.290 167 V C -0.474 175.600 176.094 -0.033 0.000 1.037 167 V CA -0.789 61.497 62.300 -0.023 0.000 0.908 167 V CB 1.105 32.913 31.823 -0.025 0.000 0.985 167 V HN 0.837 nan 8.190 nan 0.000 0.454 168 M N 4.778 124.360 119.600 -0.030 0.000 2.472 168 M HA 0.460 4.940 4.480 0.000 0.000 0.331 168 M C 0.544 176.817 176.300 -0.044 0.000 1.170 168 M CA -0.351 54.926 55.300 -0.037 0.000 1.009 168 M CB 1.179 33.763 32.600 -0.027 0.000 1.672 168 M HN 0.939 nan 8.290 nan 0.000 0.453 169 N N 0.873 119.540 118.700 -0.056 0.000 2.815 169 N HA -0.141 4.599 4.740 0.000 0.000 0.248 169 N C -1.639 173.830 175.510 -0.069 0.000 1.110 169 N CA -0.216 52.798 53.050 -0.059 0.000 0.699 169 N CB -0.586 37.876 38.487 -0.042 0.000 1.040 169 N HN 0.347 nan 8.380 nan 0.000 0.555 170 L N 1.487 122.658 121.223 -0.088 0.000 2.349 170 L HA 0.219 4.559 4.340 0.000 0.000 0.275 170 L C 1.061 177.868 176.870 -0.105 0.000 1.115 170 L CA 0.450 55.236 54.840 -0.090 0.000 0.820 170 L CB 0.847 42.848 42.059 -0.096 0.000 1.135 170 L HN 0.129 nan 8.230 nan 0.000 0.445 171 E N 2.054 122.204 120.200 -0.083 0.000 2.328 171 E HA 0.081 4.431 4.350 0.000 0.000 0.265 171 E C -0.847 175.695 176.600 -0.096 0.000 1.057 171 E CA -0.387 55.965 56.400 -0.081 0.000 0.916 171 E CB 0.696 30.363 29.700 -0.056 0.000 0.993 171 E HN 0.357 nan 8.360 nan 0.000 0.446 172 V N 6.654 126.495 119.914 -0.122 0.000 2.425 172 V HA -0.063 4.057 4.120 0.000 0.000 0.276 172 V C 1.120 177.176 176.094 -0.063 0.000 1.017 172 V CA -0.023 62.207 62.300 -0.117 0.000 1.062 172 V CB 0.590 32.324 31.823 -0.148 0.000 0.997 172 V HN 0.539 nan 8.190 nan 0.000 0.476 173 V N 4.140 124.024 119.914 -0.049 0.000 2.436 173 V HA 0.050 4.170 4.120 0.000 0.000 0.130 173 V C 1.092 177.178 176.094 -0.013 0.000 0.873 173 V CA 0.229 62.511 62.300 -0.030 0.000 1.409 173 V CB -0.044 31.759 31.823 -0.032 0.000 0.866 173 V HN 0.856 nan 8.190 nan 0.000 0.406 174 D N -0.505 119.893 120.400 -0.004 0.000 2.369 174 D HA 0.296 4.936 4.640 0.000 0.000 0.241 174 D C -0.535 175.777 176.300 0.020 0.000 1.271 174 D CA 0.408 54.414 54.000 0.010 0.000 0.942 174 D CB 1.250 42.058 40.800 0.013 0.000 1.129 174 D HN 0.379 nan 8.370 nan 0.000 0.476 175 V N 0.337 120.271 119.914 0.033 0.000 2.808 175 V HA 0.548 4.668 4.120 0.000 0.000 0.308 175 V C -1.187 174.932 176.094 0.042 0.000 1.099 175 V CA -0.728 61.601 62.300 0.048 0.000 0.920 175 V CB 1.711 33.580 31.823 0.076 0.000 1.014 175 V HN 0.380 nan 8.190 nan 0.000 0.425 176 I N 8.840 129.436 120.570 0.043 0.000 2.460 176 I HA 0.492 4.662 4.170 0.000 0.000 0.277 176 I C -1.418 174.721 176.117 0.037 0.000 1.057 176 I CA -1.766 59.556 61.300 0.036 0.000 1.179 176 I CB 2.215 40.233 38.000 0.031 0.000 1.329 176 I HN 0.575 nan 8.210 nan 0.000 0.478 177 P HA -0.213 nan 4.420 nan 0.000 0.215 177 P C 1.412 178.727 177.300 0.025 0.000 1.153 177 P CA 1.252 64.370 63.100 0.030 0.000 0.853 177 P CB 0.561 32.276 31.700 0.024 0.000 0.788 178 E N 0.570 120.783 120.200 0.022 0.000 2.095 178 E HA -0.249 4.101 4.350 0.000 0.000 0.212 178 E C 1.828 178.439 176.600 0.017 0.000 1.044 178 E CA 2.060 58.470 56.400 0.017 0.000 0.857 178 E CB -0.603 29.106 29.700 0.017 0.000 0.764 178 E HN 0.110 nan 8.360 nan 0.000 0.462 179 E N -1.326 118.887 120.200 0.021 0.000 2.526 179 E HA 0.165 4.515 4.350 0.000 0.000 0.208 179 E C -0.430 176.188 176.600 0.030 0.000 0.997 179 E CA 0.215 56.628 56.400 0.021 0.000 0.961 179 E CB 0.531 30.244 29.700 0.020 0.000 1.030 179 E HN 0.271 nan 8.360 nan 0.000 0.483 180 N N 0.014 118.737 118.700 0.038 0.000 2.994 180 N HA -0.135 4.605 4.740 0.000 0.000 0.246 180 N C -0.963 174.588 175.510 0.069 0.000 1.061 180 N CA 0.270 53.352 53.050 0.054 0.000 0.845 180 N CB -0.957 37.563 38.487 0.056 0.000 1.119 180 N HN 0.095 nan 8.380 nan 0.000 0.551 181 L N 0.435 121.692 121.223 0.056 0.000 2.469 181 L HA 0.662 5.003 4.340 0.000 0.000 0.253 181 L C 0.503 177.410 176.870 0.063 0.000 1.143 181 L CA -0.321 54.552 54.840 0.056 0.000 0.804 181 L CB 0.489 42.571 42.059 0.039 0.000 1.214 181 L HN 0.187 nan 8.230 nan 0.000 0.476 182 L N 1.239 122.493 121.223 0.051 0.000 2.641 182 L HA 0.486 4.826 4.340 0.000 0.000 0.261 182 L C -1.579 175.299 176.870 0.014 0.000 0.926 182 L CA -0.313 54.556 54.840 0.048 0.000 0.917 182 L CB 1.604 43.706 42.059 0.071 0.000 1.361 182 L HN 0.278 nan 8.230 nan 0.000 0.417 183 L N 5.510 126.732 121.223 -0.002 0.000 2.313 183 L HA 0.854 5.194 4.340 0.000 0.000 0.283 183 L C -0.234 176.610 176.870 -0.044 0.000 1.013 183 L CA -0.451 54.377 54.840 -0.020 0.000 0.816 183 L CB 1.927 43.976 42.059 -0.016 0.000 1.236 183 L HN 0.488 nan 8.230 nan 0.000 0.419 184 V N -0.270 119.612 119.914 -0.054 0.000 3.046 184 V HA 0.589 4.709 4.120 0.000 0.000 0.316 184 V C -0.112 175.945 176.094 -0.062 0.000 1.104 184 V CA -1.136 61.120 62.300 -0.072 0.000 1.006 184 V CB 1.919 33.688 31.823 -0.090 0.000 1.058 184 V HN 0.565 nan 8.190 nan 0.000 0.440 185 K N 1.904 122.265 120.400 -0.064 0.000 2.167 185 K HA 0.464 4.784 4.320 0.000 0.000 0.275 185 K C 0.921 177.489 176.600 -0.053 0.000 1.103 185 K CA 1.069 57.322 56.287 -0.058 0.000 0.963 185 K CB -0.013 32.455 32.500 -0.054 0.000 1.243 185 K HN 1.374 nan 8.250 nan 0.000 0.407 186 G N 3.024 111.793 108.800 -0.051 0.000 3.226 186 G HA2 -0.336 3.624 3.960 0.000 0.000 0.270 186 G HA3 -0.336 3.624 3.960 0.000 0.000 0.270 186 G C -0.161 174.715 174.900 -0.040 0.000 1.592 186 G CA -0.188 44.886 45.100 -0.045 0.000 1.055 186 G HN 0.697 nan 8.290 nan 0.000 0.582 187 A N 0.438 123.236 122.820 -0.037 0.000 2.489 187 A HA 0.576 4.896 4.320 0.000 0.000 0.289 187 A C 0.194 177.756 177.584 -0.036 0.000 1.216 187 A CA 0.981 52.999 52.037 -0.032 0.000 0.883 187 A CB 0.279 19.263 19.000 -0.026 0.000 1.110 187 A HN 2.123 nan 8.150 nan 0.000 0.523 188 V N 6.408 126.301 119.914 -0.035 0.000 2.482 188 V HA 0.556 4.676 4.120 0.000 0.000 0.295 188 V C -2.415 173.660 176.094 -0.032 0.000 1.026 188 V CA -2.058 60.220 62.300 -0.036 0.000 0.856 188 V CB 2.099 33.898 31.823 -0.039 0.000 1.001 188 V HN 0.805 nan 8.190 nan 0.000 0.424 189 P HA 0.442 nan 4.420 nan 0.000 0.271 189 P C 0.300 177.581 177.300 -0.033 0.000 1.233 189 P CA 1.308 64.390 63.100 -0.031 0.000 0.789 189 P CB 0.726 32.410 31.700 -0.026 0.000 0.951 190 G N 0.637 109.415 108.800 -0.038 0.000 2.758 190 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 190 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 190 G C -2.942 171.938 174.900 -0.033 0.000 1.389 190 G CA -0.633 44.445 45.100 -0.037 0.000 0.845 190 G HN 0.652 nan 8.290 nan 0.000 0.572 191 P HA 0.187 nan 4.420 nan 0.000 0.274 191 P C 0.269 177.560 177.300 -0.016 0.000 1.246 191 P CA -0.497 62.588 63.100 -0.026 0.000 0.795 191 P CB 0.549 32.234 31.700 -0.025 0.000 1.006 192 N N -0.514 118.178 118.700 -0.013 0.000 2.395 192 N HA 0.194 4.934 4.740 0.000 0.000 0.246 192 N C 1.315 176.827 175.510 0.003 0.000 1.246 192 N CA 1.106 54.154 53.050 -0.004 0.000 0.879 192 N CB -0.221 38.264 38.487 -0.003 0.000 1.098 192 N HN 0.786 nan 8.380 nan 0.000 0.444 193 G N 0.304 109.113 108.800 0.014 0.000 2.217 193 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 193 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 193 G C 0.421 175.339 174.900 0.030 0.000 0.990 193 G CA -0.104 45.011 45.100 0.025 0.000 0.627 193 G HN 0.855 nan 8.290 nan 0.000 0.522 194 G N -0.095 108.715 108.800 0.016 0.000 2.432 194 G HA2 0.613 4.573 3.960 0.000 0.000 0.257 194 G HA3 0.613 4.573 3.960 0.000 0.000 0.257 194 G C 0.214 175.119 174.900 0.009 0.000 1.238 194 G CA 0.092 45.198 45.100 0.009 0.000 0.838 194 G HN 1.228 nan 8.290 nan 0.000 0.547 195 L N 2.872 124.098 121.223 0.005 0.000 2.416 195 L HA 0.587 4.927 4.340 0.000 0.000 0.272 195 L C 0.332 177.167 176.870 -0.057 0.000 1.161 195 L CA -0.279 54.544 54.840 -0.028 0.000 0.845 195 L CB 1.041 43.090 42.059 -0.017 0.000 1.119 195 L HN 0.500 nan 8.230 nan 0.000 0.464 196 V N 3.745 123.598 119.914 -0.101 0.000 3.141 196 V HA 0.691 4.811 4.120 0.000 0.000 0.312 196 V C -0.572 175.451 176.094 -0.118 0.000 1.157 196 V CA -0.741 61.508 62.300 -0.085 0.000 1.041 196 V CB 1.745 33.528 31.823 -0.067 0.000 1.071 196 V HN 0.979 nan 8.190 nan 0.000 0.441 197 I N 0.471 120.994 120.570 -0.078 0.000 2.730 197 I HA 0.891 5.061 4.170 0.000 0.000 0.298 197 I C -1.701 174.400 176.117 -0.027 0.000 1.089 197 I CA -0.951 60.309 61.300 -0.066 0.000 1.041 197 I CB 2.426 40.395 38.000 -0.051 0.000 1.235 197 I HN 0.520 nan 8.210 nan 0.000 0.423 198 V N 6.394 126.318 119.914 0.016 0.000 2.483 198 V HA 0.642 4.762 4.120 0.000 0.000 0.297 198 V C -0.379 175.817 176.094 0.170 0.000 1.027 198 V CA -0.492 61.841 62.300 0.055 0.000 0.855 198 V CB 1.669 33.547 31.823 0.091 0.000 0.995 198 V HN 0.966 nan 8.190 nan 0.000 0.424 199 R N 2.545 123.100 120.500 0.092 0.000 2.774 199 R HA 0.708 5.048 4.340 0.000 0.000 0.272 199 R C -0.673 175.648 176.300 0.035 0.000 1.000 199 R CA -0.914 55.273 56.100 0.146 0.000 0.906 199 R CB 1.807 32.129 30.300 0.037 0.000 1.227 199 R HN 0.563 nan 8.270 nan 0.000 0.468 200 E N 1.676 121.925 120.200 0.082 0.000 2.422 200 E HA 0.049 4.399 4.350 0.000 0.000 0.260 200 E C -0.600 175.975 176.600 -0.041 0.000 1.108 200 E CA -0.050 56.345 56.400 -0.008 0.000 0.943 200 E CB 0.250 29.984 29.700 0.056 0.000 0.961 200 E HN 0.562 nan 8.360 nan 0.000 0.443 201 T N 2.174 116.691 114.554 -0.061 0.000 2.663 201 T HA 0.034 4.384 4.350 0.000 0.000 0.325 201 T C 0.636 175.320 174.700 -0.027 0.000 1.059 201 T CA 0.039 62.110 62.100 -0.048 0.000 1.039 201 T CB 0.117 68.956 68.868 -0.049 0.000 0.996 201 T HN 0.383 nan 8.240 nan 0.000 0.539 202 K N -0.055 120.332 120.400 -0.022 0.000 2.455 202 K HA 0.177 4.497 4.320 0.000 0.000 0.206 202 K C 1.532 178.125 176.600 -0.012 0.000 1.027 202 K CA -0.189 56.090 56.287 -0.013 0.000 1.113 202 K CB 0.278 32.773 32.500 -0.008 0.000 0.850 202 K HN 0.476 nan 8.250 nan 0.000 0.503 203 K N 0.168 120.558 120.400 -0.016 0.000 2.293 203 K HA -0.176 4.144 4.320 0.000 0.000 0.204 203 K C 1.032 177.627 176.600 -0.009 0.000 1.045 203 K CA 2.012 58.290 56.287 -0.014 0.000 0.933 203 K CB 0.075 32.564 32.500 -0.018 0.000 0.736 203 K HN 0.082 nan 8.250 nan 0.000 0.463 204 A N -1.595 121.221 122.820 -0.007 0.000 1.546 204 A HA 0.698 5.018 4.320 0.000 0.000 0.212 204 A C 0.128 177.712 177.584 -0.000 0.000 1.754 204 A CA 0.258 52.293 52.037 -0.003 0.000 1.318 204 A CB 0.103 19.102 19.000 -0.003 0.000 1.228 204 A HN 0.639 nan 8.150 nan 0.000 0.426 205 A N 0.000 122.820 122.820 -0.000 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486