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 3mrz_1_L 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 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.962 122.185 121.223 -0.000 0.000 2.332 6 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 6 L C 1.520 178.389 176.870 -0.000 0.000 1.016 6 L CA -1.001 53.839 54.840 -0.000 0.000 0.809 6 L CB 1.377 43.436 42.059 -0.000 0.000 1.280 6 L HN 0.315 nan 8.230 nan 0.000 0.447 7 R N 0.723 121.223 120.500 -0.000 0.000 2.117 7 R HA 0.054 4.394 4.340 -0.000 0.000 0.243 7 R C -1.642 174.658 176.300 -0.000 0.000 1.143 7 R CA 0.954 57.054 56.100 -0.000 0.000 0.968 7 R CB -1.801 28.498 30.300 -0.000 0.000 0.863 7 R HN 0.605 nan 8.270 nan 0.000 0.444 8 P HA 0.102 nan 4.420 nan 0.000 0.268 8 P C -0.847 176.453 177.300 -0.000 0.000 1.205 8 P CA 0.402 63.502 63.100 -0.000 0.000 0.771 8 P CB 0.378 32.077 31.700 -0.000 0.000 0.858 9 N N 1.496 120.196 118.700 -0.000 0.000 2.780 9 N HA -0.102 4.638 4.740 -0.000 0.000 0.247 9 N C -1.738 173.772 175.510 0.000 0.000 1.076 9 N CA 0.595 53.645 53.050 -0.000 0.000 0.688 9 N CB -0.997 37.489 38.487 -0.000 0.000 0.957 9 N HN 0.379 nan 8.380 nan 0.000 0.551 10 P HA 0.284 nan 4.420 nan 0.000 0.298 10 P C 0.912 178.212 177.300 0.000 0.000 1.310 10 P CA 0.364 63.464 63.100 0.000 0.000 0.991 10 P CB 0.230 31.930 31.700 0.000 0.000 1.512 11 G N 1.455 110.255 108.800 0.000 0.000 2.855 11 G HA2 0.227 4.187 3.960 -0.000 0.000 0.248 11 G HA3 0.227 4.187 3.960 -0.000 0.000 0.248 11 G C 0.247 175.147 174.900 0.001 0.000 1.243 11 G CA 0.152 45.252 45.100 0.000 0.000 0.881 11 G HN 0.392 nan 8.290 nan 0.000 0.598 12 A N -0.245 122.576 122.820 0.001 0.000 2.584 12 A HA 0.111 4.431 4.320 -0.000 0.000 0.239 12 A C 1.226 178.811 177.584 0.001 0.000 1.043 12 A CA 0.568 52.606 52.037 0.001 0.000 0.756 12 A CB -0.290 18.711 19.000 0.001 0.000 0.963 12 A HN 0.930 nan 8.150 nan 0.000 0.511 13 N N 1.552 120.253 118.700 0.001 0.000 3.115 13 N HA 0.160 4.900 4.740 -0.000 0.000 0.305 13 N C -0.609 174.902 175.510 0.002 0.000 1.305 13 N CA -0.102 52.949 53.050 0.001 0.000 1.154 13 N CB -0.329 38.159 38.487 0.001 0.000 1.454 13 N HN 0.636 nan 8.380 nan 0.000 0.551 14 K N -0.056 120.346 120.400 0.002 0.000 4.361 14 K HA -0.221 4.099 4.320 -0.000 0.000 0.294 14 K C 0.159 176.761 176.600 0.002 0.000 0.970 14 K CA 0.171 56.460 56.287 0.002 0.000 0.913 14 K CB -0.628 31.874 32.500 0.002 0.000 1.583 14 K HN 0.645 nan 8.250 nan 0.000 0.438 15 R N -0.811 119.691 120.500 0.002 0.000 1.980 15 R HA 0.029 4.369 4.340 -0.000 0.000 0.055 15 R C 1.306 177.607 176.300 0.003 0.000 0.677 15 R CA 0.122 56.224 56.100 0.003 0.000 2.160 15 R CB -0.347 29.955 30.300 0.003 0.000 0.954 15 R HN 0.198 nan 8.270 nan 0.000 0.527 16 R N 2.215 122.716 120.500 0.002 0.000 2.082 16 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 16 R C -0.488 175.813 176.300 0.002 0.000 1.140 16 R CA 1.876 57.977 56.100 0.002 0.000 0.920 16 R CB -0.362 29.939 30.300 0.002 0.000 0.828 16 R HN 0.178 nan 8.270 nan 0.000 0.430 17 K N 1.203 121.604 120.400 0.002 0.000 5.307 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.461 17 K C -0.204 176.397 176.600 0.002 0.000 1.070 17 K CA 0.499 56.787 56.287 0.002 0.000 1.173 17 K CB -0.368 32.134 32.500 0.003 0.000 1.918 17 K HN 0.335 nan 8.250 nan 0.000 0.321 18 R N 1.830 122.331 120.500 0.001 0.000 4.624 18 R HA -0.012 4.328 4.340 -0.000 0.000 0.214 18 R C 0.644 176.944 176.300 0.001 0.000 2.026 18 R CA 0.254 56.354 56.100 0.001 0.000 1.676 18 R CB -0.398 29.902 30.300 0.000 0.000 1.291 18 R HN 0.354 nan 8.270 nan 0.000 0.739 19 V N -0.801 119.114 119.914 0.001 0.000 1.983 19 V HA 0.176 4.296 4.120 -0.000 0.000 0.237 19 V C 0.904 176.998 176.094 0.000 0.000 1.601 19 V CA -0.559 61.742 62.300 0.002 0.000 1.566 19 V CB -0.557 31.268 31.823 0.003 0.000 1.557 19 V HN 0.259 nan 8.190 nan 0.000 0.500 20 G N 4.021 112.820 108.800 -0.001 0.000 2.442 20 G HA2 0.397 4.357 3.960 -0.000 0.000 0.249 20 G HA3 0.397 4.357 3.960 -0.000 0.000 0.249 20 G C 0.317 175.213 174.900 -0.007 0.000 1.263 20 G CA -0.920 44.178 45.100 -0.004 0.000 0.846 20 G HN 0.982 nan 8.290 nan 0.000 0.555 21 R N 1.345 121.837 120.500 -0.013 0.000 2.234 21 R HA 0.477 4.817 4.340 -0.000 0.000 0.324 21 R C 0.128 176.415 176.300 -0.022 0.000 1.054 21 R CA -0.487 55.602 56.100 -0.018 0.000 0.912 21 R CB 1.085 31.367 30.300 -0.031 0.000 1.030 21 R HN 0.416 nan 8.270 nan 0.000 0.455 22 G N 4.166 112.957 108.800 -0.015 0.000 2.428 22 G HA2 0.309 4.269 3.960 -0.000 0.000 0.320 22 G HA3 0.309 4.269 3.960 -0.000 0.000 0.320 22 G C -1.831 173.058 174.900 -0.019 0.000 1.098 22 G CA -1.549 43.543 45.100 -0.014 0.000 0.984 22 G HN 0.480 nan 8.290 nan 0.000 0.444 23 P HA -0.023 nan 4.420 nan 0.000 0.214 23 P C 1.425 178.711 177.300 -0.023 0.000 1.162 23 P CA 0.820 63.896 63.100 -0.040 0.000 0.879 23 P CB 0.263 31.934 31.700 -0.049 0.000 0.786 24 G N -0.926 107.865 108.800 -0.014 0.000 2.351 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 24 G C 0.474 175.376 174.900 0.003 0.000 1.159 24 G CA 0.437 45.534 45.100 -0.006 0.000 0.929 24 G HN 0.281 nan 8.290 nan 0.000 0.435 25 S N 0.394 116.101 115.700 0.011 0.000 2.707 25 S HA 0.344 4.814 4.470 -0.000 0.000 0.224 25 S C 1.481 176.104 174.600 0.037 0.000 0.931 25 S CA 0.877 59.092 58.200 0.024 0.000 1.243 25 S CB -0.024 63.197 63.200 0.034 0.000 0.949 25 S HN 2.168 nan 8.310 nan 0.000 0.384 26 G N 0.854 109.679 108.800 0.041 0.000 2.211 26 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.201 26 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.201 26 G C -0.158 174.807 174.900 0.108 0.000 0.997 26 G CA 0.275 45.408 45.100 0.055 0.000 0.652 26 G HN 1.178 nan 8.290 nan 0.000 0.500 27 H N -1.957 117.109 119.070 -0.006 0.000 3.064 27 H HA 0.534 5.090 4.556 -0.000 0.000 0.352 27 H C 1.067 176.391 175.328 -0.007 0.000 1.260 27 H CA 1.283 57.328 56.048 -0.005 0.000 1.160 27 H CB 1.263 31.023 29.762 -0.004 0.000 1.879 27 H HN 1.460 nan 8.280 nan 0.000 0.544 28 G N 2.671 111.231 108.800 -0.401 0.000 4.655 28 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 28 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 28 G C -0.635 174.194 174.900 -0.118 0.000 1.403 28 G CA 0.779 45.788 45.100 -0.152 0.000 0.931 28 G HN 0.668 nan 8.290 nan 0.000 0.654 29 K N 0.946 121.307 120.400 -0.064 0.000 2.443 29 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 29 K C -0.454 176.123 176.600 -0.038 0.000 0.933 29 K CA -0.021 56.231 56.287 -0.058 0.000 0.792 29 K CB 2.342 34.808 32.500 -0.057 0.000 1.185 29 K HN 0.469 nan 8.250 nan 0.000 0.425 30 T N 0.031 114.563 114.554 -0.037 0.000 2.816 30 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 30 T C 0.177 174.868 174.700 -0.015 0.000 1.230 30 T CA -0.229 61.859 62.100 -0.020 0.000 1.007 30 T CB 1.678 70.534 68.868 -0.020 0.000 1.289 30 T HN 0.587 nan 8.240 nan 0.000 0.508 31 A N 0.770 123.586 122.820 -0.006 0.000 4.920 31 A HA -0.284 4.036 4.320 -0.000 0.000 0.357 31 A C 1.465 179.046 177.584 -0.004 0.000 1.642 31 A CA 2.710 54.745 52.037 -0.003 0.000 0.716 31 A CB -2.603 16.396 19.000 -0.003 0.000 1.508 31 A HN 1.400 nan 8.150 nan 0.000 0.443 32 T N 0.445 114.997 114.554 -0.004 0.000 2.652 32 T HA 0.404 4.754 4.350 -0.000 0.000 0.345 32 T C 0.972 175.666 174.700 -0.009 0.000 1.051 32 T CA 0.726 62.826 62.100 -0.000 0.000 1.021 32 T CB 0.029 68.901 68.868 0.007 0.000 1.141 32 T HN 0.691 nan 8.240 nan 0.000 0.518 33 R N -0.513 119.983 120.500 -0.007 0.000 2.811 33 R HA 0.371 4.711 4.340 -0.000 0.000 0.237 33 R C 2.136 178.393 176.300 -0.071 0.000 1.231 33 R CA -0.177 55.904 56.100 -0.031 0.000 1.070 33 R CB -0.830 29.460 30.300 -0.017 0.000 1.126 33 R HN 0.795 nan 8.270 nan 0.000 0.540 34 G N 0.257 108.963 108.800 -0.157 0.000 2.446 34 G HA2 -0.205 3.756 3.960 -0.000 0.000 0.217 34 G HA3 -0.205 3.756 3.960 -0.000 0.000 0.217 34 G C -0.034 174.705 174.900 -0.267 0.000 1.168 34 G CA 1.249 46.179 45.100 -0.284 0.000 0.771 34 G HN 0.720 nan 8.290 nan 0.000 0.551 35 H N -3.538 115.528 119.070 -0.007 0.000 3.026 35 H HA 0.794 5.350 4.556 -0.000 0.000 0.352 35 H C -0.197 175.128 175.328 -0.005 0.000 1.090 35 H CA -1.053 54.991 56.048 -0.007 0.000 1.268 35 H CB 1.544 31.302 29.762 -0.007 0.000 1.816 35 H HN 0.198 nan 8.280 nan 0.000 0.518 36 K N 1.024 121.511 120.400 0.145 0.000 2.958 36 K HA 0.327 4.647 4.320 -0.000 0.000 0.299 36 K C 1.042 177.669 176.600 0.045 0.000 2.901 36 K CA 0.423 56.760 56.287 0.084 0.000 1.550 36 K CB -0.485 32.056 32.500 0.068 0.000 3.146 36 K HN 0.944 nan 8.250 nan 0.000 0.326 37 G N 1.612 110.432 108.800 0.033 0.000 2.322 37 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.264 37 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.264 37 G C 0.450 175.359 174.900 0.015 0.000 0.992 37 G CA 1.816 46.927 45.100 0.020 0.000 0.624 37 G HN 0.622 nan 8.290 nan 0.000 0.543 38 Q N -1.661 118.149 119.800 0.016 0.000 3.074 38 Q HA 0.833 5.173 4.340 -0.000 0.000 0.231 38 Q C 0.563 176.569 176.000 0.011 0.000 1.167 38 Q CA -0.180 55.630 55.803 0.011 0.000 0.313 38 Q CB 0.600 29.342 28.738 0.008 0.000 5.795 38 Q HN 0.156 nan 8.270 nan 0.000 0.323 39 K N -1.114 119.292 120.400 0.011 0.000 2.580 39 K HA 0.205 4.525 4.320 -0.000 0.000 0.288 39 K C -0.937 175.669 176.600 0.011 0.000 1.041 39 K CA -0.019 56.275 56.287 0.011 0.000 0.855 39 K CB 1.428 33.933 32.500 0.008 0.000 1.543 39 K HN 0.556 nan 8.250 nan 0.000 0.388 40 S N 0.691 116.398 115.700 0.011 0.000 3.533 40 S HA -0.191 4.279 4.470 -0.000 0.000 0.347 40 S C -0.851 173.758 174.600 0.016 0.000 1.101 40 S CA 1.306 59.513 58.200 0.013 0.000 1.009 40 S CB -0.721 62.486 63.200 0.012 0.000 0.916 40 S HN 0.351 nan 8.310 nan 0.000 0.496 41 R N 0.693 121.204 120.500 0.018 0.000 2.545 41 R HA 0.506 4.846 4.340 -0.000 0.000 0.289 41 R C 0.369 176.683 176.300 0.022 0.000 1.327 41 R CA 0.174 56.289 56.100 0.024 0.000 1.040 41 R CB 0.681 31.000 30.300 0.032 0.000 1.176 41 R HN 0.471 nan 8.270 nan 0.000 0.518 42 S N -1.454 114.258 115.700 0.019 0.000 2.342 42 S HA 0.118 4.588 4.470 -0.000 0.000 0.229 42 S C 0.862 175.469 174.600 0.012 0.000 0.900 42 S CA 0.104 58.313 58.200 0.015 0.000 1.610 42 S CB 0.524 63.731 63.200 0.012 0.000 1.250 42 S HN 0.564 nan 8.310 nan 0.000 0.610 43 G N 0.549 109.357 108.800 0.013 0.000 3.083 43 G HA2 0.567 4.527 3.960 -0.000 0.000 0.210 43 G HA3 0.567 4.527 3.960 -0.000 0.000 0.210 43 G C 0.321 175.227 174.900 0.010 0.000 1.571 43 G CA 0.381 45.487 45.100 0.010 0.000 0.727 43 G HN 1.455 nan 8.290 nan 0.000 0.988 44 G N 0.102 108.909 108.800 0.012 0.000 1.959 44 G HA2 0.452 4.412 3.960 -0.000 0.000 0.289 44 G HA3 0.452 4.412 3.960 -0.000 0.000 0.289 44 G C -1.124 173.785 174.900 0.014 0.000 1.705 44 G CA -0.496 44.611 45.100 0.012 0.000 0.913 44 G HN 0.613 nan 8.290 nan 0.000 0.686 45 L N 1.812 123.046 121.223 0.018 0.000 2.452 45 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 45 L C 1.924 178.810 176.870 0.026 0.000 1.188 45 L CA -0.576 54.277 54.840 0.022 0.000 0.821 45 L CB 0.821 42.893 42.059 0.022 0.000 1.102 45 L HN 0.703 nan 8.230 nan 0.000 0.470 46 K N 2.228 122.652 120.400 0.041 0.000 2.269 46 K HA -0.276 4.044 4.320 -0.000 0.000 0.230 46 K C 1.076 177.698 176.600 0.036 0.000 0.812 46 K CA 2.637 58.957 56.287 0.055 0.000 0.996 46 K CB -0.319 32.252 32.500 0.119 0.000 0.541 46 K HN 0.866 nan 8.250 nan 0.000 0.801 47 D N -1.789 118.657 120.400 0.075 0.000 2.584 47 D HA 0.081 4.721 4.640 -0.000 0.000 0.254 47 D C -1.269 175.057 176.300 0.043 0.000 1.085 47 D CA 0.506 54.535 54.000 0.049 0.000 0.971 47 D CB -0.405 40.461 40.800 0.111 0.000 1.103 47 D HN 0.386 nan 8.370 nan 0.000 0.453 48 P HA 0.178 nan 4.420 nan 0.000 0.282 48 P C 0.940 178.291 177.300 0.084 0.000 1.373 48 P CA 0.071 63.225 63.100 0.090 0.000 1.001 48 P CB 0.403 32.138 31.700 0.058 0.000 1.489 49 R N 2.162 122.700 120.500 0.063 0.000 2.133 49 R HA -0.188 4.152 4.340 -0.000 0.000 0.245 49 R C 1.949 178.286 176.300 0.061 0.000 1.137 49 R CA 1.735 57.864 56.100 0.049 0.000 0.947 49 R CB -0.863 29.459 30.300 0.037 0.000 0.865 49 R HN 0.108 nan 8.270 nan 0.000 0.437 50 R N -0.913 119.645 120.500 0.098 0.000 2.373 50 R HA 0.096 4.436 4.340 -0.000 0.000 0.221 50 R C 0.955 177.349 176.300 0.158 0.000 0.893 50 R CA 0.171 56.335 56.100 0.107 0.000 1.049 50 R CB -0.121 30.243 30.300 0.107 0.000 1.119 50 R HN 0.308 nan 8.270 nan 0.000 0.535 51 F N 1.786 121.735 119.950 -0.003 0.000 2.414 51 F HA 0.325 4.852 4.527 -0.000 0.000 0.255 51 F C 0.662 176.460 175.800 -0.003 0.000 1.032 51 F CA 0.127 58.126 58.000 -0.002 0.000 1.049 51 F CB -0.314 38.685 39.000 -0.002 0.000 1.140 51 F HN -0.058 nan 8.300 nan 0.000 0.643 52 E N -0.362 119.926 120.200 0.146 0.000 2.422 52 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 52 E C 0.537 177.107 176.600 -0.051 0.000 1.108 52 E CA 1.013 57.426 56.400 0.021 0.000 0.943 52 E CB 0.802 30.581 29.700 0.131 0.000 0.961 52 E HN 0.565 nan 8.360 nan 0.000 0.443 53 G N 0.398 109.157 108.800 -0.069 0.000 4.204 53 G HA2 0.238 4.198 3.960 -0.000 0.000 0.159 53 G HA3 0.238 4.198 3.960 -0.000 0.000 0.159 53 G C 0.842 175.711 174.900 -0.052 0.000 0.849 53 G CA 0.434 45.500 45.100 -0.056 0.000 0.911 53 G HN 1.168 nan 8.290 nan 0.000 0.377 54 G N 0.487 109.243 108.800 -0.074 0.000 2.317 54 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 54 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 54 G C 0.807 175.666 174.900 -0.069 0.000 1.042 54 G CA 1.212 46.279 45.100 -0.054 0.000 0.623 54 G HN 1.115 nan 8.290 nan 0.000 0.509 55 R N 1.049 121.504 120.500 -0.076 0.000 2.571 55 R HA 0.629 4.969 4.340 -0.000 0.000 0.259 55 R C 0.136 176.374 176.300 -0.102 0.000 1.226 55 R CA 0.351 56.408 56.100 -0.072 0.000 1.157 55 R CB 0.107 30.373 30.300 -0.057 0.000 1.220 55 R HN 0.214 nan 8.270 nan 0.000 0.605 56 S N 1.412 117.062 115.700 -0.083 0.000 2.507 56 S HA -0.042 4.428 4.470 -0.000 0.000 0.299 56 S C 0.421 174.956 174.600 -0.108 0.000 1.214 56 S CA 0.167 58.312 58.200 -0.093 0.000 1.137 56 S CB 0.171 63.334 63.200 -0.061 0.000 1.009 56 S HN 0.614 nan 8.310 nan 0.000 0.512 57 T N 2.022 116.478 114.554 -0.164 0.000 2.788 57 T HA -0.079 4.271 4.350 -0.000 0.000 0.333 57 T C 1.700 176.345 174.700 -0.091 0.000 1.090 57 T CA 0.593 62.597 62.100 -0.160 0.000 1.094 57 T CB 0.381 69.102 68.868 -0.245 0.000 0.999 57 T HN 0.650 nan 8.240 nan 0.000 0.549 58 T N 2.229 116.743 114.554 -0.066 0.000 3.118 58 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 58 T C 1.604 176.286 174.700 -0.031 0.000 1.166 58 T CA 0.873 62.950 62.100 -0.039 0.000 1.073 58 T CB -0.828 68.025 68.868 -0.025 0.000 0.884 58 T HN 0.508 nan 8.240 nan 0.000 0.550 59 L N 0.665 121.864 121.223 -0.040 0.000 2.814 59 L HA 0.173 4.513 4.340 -0.000 0.000 0.248 59 L C 1.767 178.624 176.870 -0.021 0.000 1.169 59 L CA 1.090 55.915 54.840 -0.024 0.000 0.872 59 L CB -0.704 41.337 42.059 -0.030 0.000 1.029 59 L HN 0.427 nan 8.230 nan 0.000 0.452 60 M N -0.971 118.614 119.600 -0.025 0.000 2.374 60 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 60 M C 1.050 177.343 176.300 -0.012 0.000 1.067 60 M CA 0.570 55.858 55.300 -0.020 0.000 1.103 60 M CB -0.229 32.358 32.600 -0.021 0.000 1.402 60 M HN 0.241 nan 8.290 nan 0.000 0.444 61 R N 1.637 122.132 120.500 -0.009 0.000 3.073 61 R HA 0.325 4.665 4.340 -0.000 0.000 0.290 61 R C -0.179 176.120 176.300 -0.002 0.000 1.130 61 R CA 0.197 56.294 56.100 -0.004 0.000 1.186 61 R CB -0.294 30.005 30.300 -0.002 0.000 1.166 61 R HN 0.108 nan 8.270 nan 0.000 0.563 62 L N -3.303 117.920 121.223 -0.000 0.000 2.469 62 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 62 L C -2.579 174.293 176.870 0.003 0.000 1.006 62 L CA -2.135 52.706 54.840 0.001 0.000 0.832 62 L CB 0.590 42.649 42.059 -0.000 0.000 1.421 62 L HN 0.608 nan 8.230 nan 0.000 0.410 63 P HA 0.454 nan 4.420 nan 0.000 0.294 63 P C 0.017 177.318 177.300 0.003 0.000 1.389 63 P CA -0.459 62.644 63.100 0.004 0.000 0.875 63 P CB 2.123 33.827 31.700 0.005 0.000 1.018 64 K N 2.346 122.748 120.400 0.003 0.000 2.262 64 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 64 K C 0.374 176.975 176.600 0.003 0.000 1.049 64 K CA -0.068 56.221 56.287 0.002 0.000 0.979 64 K CB 0.185 32.686 32.500 0.002 0.000 0.773 64 K HN 0.126 nan 8.250 nan 0.000 0.474 65 R N 1.718 122.220 120.500 0.003 0.000 2.770 65 R HA -0.024 4.316 4.340 -0.000 0.000 0.361 65 R C 0.281 176.583 176.300 0.003 0.000 0.860 65 R CA 0.435 56.537 56.100 0.003 0.000 1.071 65 R CB -0.086 30.216 30.300 0.004 0.000 0.907 65 R HN 0.322 nan 8.270 nan 0.000 0.403 66 G N 1.816 110.618 108.800 0.003 0.000 2.616 66 G HA2 0.300 4.260 3.960 -0.000 0.000 0.268 66 G HA3 0.300 4.260 3.960 -0.000 0.000 0.268 66 G C 0.128 175.029 174.900 0.002 0.000 1.213 66 G CA -0.607 44.494 45.100 0.002 0.000 0.926 66 G HN 0.635 nan 8.290 nan 0.000 0.523 67 M N -1.289 118.312 119.600 0.001 0.000 2.811 67 M HA -0.267 4.213 4.480 -0.000 0.000 0.183 67 M C 1.834 178.134 176.300 0.000 0.000 0.618 67 M CA 1.422 56.722 55.300 0.001 0.000 0.633 67 M CB -1.870 30.730 32.600 0.001 0.000 2.305 67 M HN 0.896 nan 8.290 nan 0.000 0.472 68 Q N -0.864 118.937 119.800 0.001 0.000 2.364 68 Q HA 0.244 4.584 4.340 -0.000 0.000 0.209 68 Q C 1.022 177.022 176.000 0.001 0.000 0.977 68 Q CA 1.181 56.985 55.803 0.002 0.000 0.885 68 Q CB 0.153 28.893 28.738 0.003 0.000 0.941 68 Q HN 0.740 nan 8.270 nan 0.000 0.464 69 G N -0.797 108.003 108.800 -0.000 0.000 2.547 69 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 69 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 69 G C -2.153 172.746 174.900 -0.002 0.000 1.471 69 G CA -0.717 44.383 45.100 -0.001 0.000 0.798 69 G HN 0.075 nan 8.290 nan 0.000 0.504 70 Q N -0.608 119.190 119.800 -0.003 0.000 2.545 70 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 70 Q C 0.435 176.432 176.000 -0.004 0.000 0.975 70 Q CA -0.577 55.224 55.803 -0.003 0.000 0.876 70 Q CB 1.955 30.690 28.738 -0.004 0.000 1.472 70 Q HN 0.521 nan 8.270 nan 0.000 0.389 71 V N 3.000 122.912 119.914 -0.004 0.000 2.220 71 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 71 V C -1.027 175.064 176.094 -0.006 0.000 1.049 71 V CA 2.273 64.570 62.300 -0.004 0.000 1.003 71 V CB -1.104 30.717 31.823 -0.003 0.000 0.634 71 V HN 0.825 nan 8.190 nan 0.000 0.444 72 P HA 0.111 nan 4.420 nan 0.000 0.231 72 P C 0.773 178.067 177.300 -0.010 0.000 1.158 72 P CA 1.536 64.631 63.100 -0.008 0.000 0.763 72 P CB -0.285 31.410 31.700 -0.008 0.000 0.805 73 G N -0.457 108.338 108.800 -0.009 0.000 2.601 73 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.224 73 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.224 73 G C -0.790 174.102 174.900 -0.013 0.000 1.171 73 G CA -0.309 44.785 45.100 -0.011 0.000 1.009 73 G HN 0.377 nan 8.290 nan 0.000 0.589 74 E N 0.641 120.830 120.200 -0.017 0.000 2.231 74 E HA 0.581 4.931 4.350 -0.000 0.000 0.277 74 E C 0.422 177.006 176.600 -0.026 0.000 0.999 74 E CA -0.693 55.694 56.400 -0.021 0.000 0.827 74 E CB 0.786 30.472 29.700 -0.024 0.000 1.101 74 E HN 0.817 nan 8.360 nan 0.000 0.393 75 I N 1.284 121.838 120.570 -0.027 0.000 2.519 75 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 75 I C 0.091 176.177 176.117 -0.050 0.000 1.047 75 I CA -0.816 60.465 61.300 -0.032 0.000 1.381 75 I CB 0.668 38.653 38.000 -0.024 0.000 1.417 75 I HN 0.244 nan 8.210 nan 0.000 0.540 76 K N 6.022 126.384 120.400 -0.063 0.000 2.250 76 K HA 0.378 4.698 4.320 -0.000 0.000 0.285 76 K C -0.506 176.020 176.600 -0.122 0.000 1.097 76 K CA -0.208 56.018 56.287 -0.102 0.000 0.913 76 K CB 0.173 32.608 32.500 -0.107 0.000 1.179 76 K HN 0.854 nan 8.250 nan 0.000 0.462 77 R N 3.003 123.423 120.500 -0.134 0.000 2.807 77 R HA 0.636 4.976 4.340 -0.000 0.000 0.276 77 R C -2.373 173.811 176.300 -0.195 0.000 0.979 77 R CA -2.144 53.882 56.100 -0.123 0.000 0.928 77 R CB 0.202 30.475 30.300 -0.046 0.000 1.191 77 R HN 0.243 nan 8.270 nan 0.000 0.471 78 P HA 0.074 nan 4.420 nan 0.000 0.269 78 P C -0.984 176.260 177.300 -0.094 0.000 1.217 78 P CA -0.358 62.635 63.100 -0.178 0.000 0.783 78 P CB 0.482 32.155 31.700 -0.045 0.000 0.898 79 R N 1.561 122.009 120.500 -0.086 0.000 2.412 79 R HA 0.303 4.643 4.340 -0.000 0.000 0.304 79 R C -0.899 175.349 176.300 -0.087 0.000 1.066 79 R CA -0.479 55.602 56.100 -0.032 0.000 0.923 79 R CB 0.538 30.831 30.300 -0.011 0.000 1.156 79 R HN 0.477 nan 8.270 nan 0.000 0.513 80 Y N 1.583 121.892 120.300 0.014 0.000 2.402 80 Y HA 0.062 4.612 4.550 -0.000 0.000 0.333 80 Y C 0.748 176.642 175.900 -0.010 0.000 1.076 80 Y CA -0.097 57.997 58.100 -0.009 0.000 1.299 80 Y CB 0.943 39.403 38.460 -0.001 0.000 1.197 80 Y HN 0.357 nan 8.280 nan 0.000 0.517 81 Q N 2.698 122.558 119.800 0.101 0.000 2.322 81 Q HA 0.396 4.736 4.340 -0.000 0.000 0.256 81 Q C -0.021 176.018 176.000 0.065 0.000 0.960 81 Q CA -0.407 55.433 55.803 0.063 0.000 0.934 81 Q CB 1.147 29.901 28.738 0.026 0.000 1.200 81 Q HN 0.831 nan 8.270 nan 0.000 0.435 82 G N 3.256 112.088 108.800 0.052 0.000 2.439 82 G HA2 0.358 4.318 3.960 -0.000 0.000 0.298 82 G HA3 0.358 4.318 3.960 -0.000 0.000 0.298 82 G C -1.014 173.900 174.900 0.023 0.000 1.044 82 G CA -0.295 44.824 45.100 0.033 0.000 1.168 82 G HN 0.556 nan 8.290 nan 0.000 0.433 83 V N 4.444 124.367 119.914 0.015 0.000 2.357 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 83 V C -0.356 175.742 176.094 0.006 0.000 1.018 83 V CA -1.427 60.882 62.300 0.016 0.000 0.841 83 V CB 1.349 33.184 31.823 0.021 0.000 0.991 83 V HN 0.601 nan 8.190 nan 0.000 0.437 84 N N 4.641 123.348 118.700 0.011 0.000 2.497 84 N HA 0.194 4.934 4.740 -0.000 0.000 0.271 84 N C 1.095 176.604 175.510 -0.002 0.000 1.142 84 N CA -0.090 52.963 53.050 0.005 0.000 0.965 84 N CB 1.571 40.063 38.487 0.009 0.000 1.077 84 N HN 0.882 nan 8.380 nan 0.000 0.462 85 L N 2.602 123.820 121.223 -0.009 0.000 2.549 85 L HA -0.022 4.318 4.340 -0.000 0.000 0.229 85 L C 1.859 178.708 176.870 -0.034 0.000 1.158 85 L CA 0.791 55.617 54.840 -0.024 0.000 0.842 85 L CB -0.284 41.767 42.059 -0.014 0.000 0.952 85 L HN 0.494 nan 8.230 nan 0.000 0.452 86 K N -0.113 120.277 120.400 -0.017 0.000 2.026 86 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 86 K C 1.142 177.733 176.600 -0.016 0.000 1.048 86 K CA 1.658 57.936 56.287 -0.015 0.000 0.929 86 K CB -0.456 32.043 32.500 -0.002 0.000 0.713 86 K HN 0.226 nan 8.250 nan 0.000 0.439 87 D N 1.094 121.495 120.400 0.001 0.000 2.183 87 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 87 D C 1.893 178.185 176.300 -0.014 0.000 0.969 87 D CA 0.554 54.571 54.000 0.029 0.000 0.842 87 D CB -0.164 40.674 40.800 0.065 0.000 0.957 87 D HN 0.114 nan 8.370 nan 0.000 0.484 88 L N 0.888 122.066 121.223 -0.075 0.000 2.131 88 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 88 L C 1.993 178.623 176.870 -0.401 0.000 1.092 88 L CA 1.453 56.153 54.840 -0.233 0.000 0.759 88 L CB -0.461 41.516 42.059 -0.136 0.000 0.903 88 L HN -0.035 nan 8.230 nan 0.000 0.435 89 A N -0.760 121.931 122.820 -0.216 0.000 2.066 89 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 89 A C 2.381 179.861 177.584 -0.174 0.000 1.157 89 A CA 1.086 53.012 52.037 -0.185 0.000 0.670 89 A CB -0.556 18.388 19.000 -0.092 0.000 0.804 89 A HN 0.513 nan 8.150 nan 0.000 0.453 90 R N -0.124 120.298 120.500 -0.129 0.000 2.148 90 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 90 R C 0.834 177.149 176.300 0.026 0.000 1.120 90 R CA 1.878 57.975 56.100 -0.004 0.000 0.902 90 R CB -0.621 29.747 30.300 0.113 0.000 0.839 90 R HN 0.519 nan 8.270 nan 0.000 0.431 91 F N 0.017 119.971 119.950 0.006 0.000 2.378 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.319 91 F C -0.288 175.516 175.800 0.007 0.000 1.155 91 F CA -0.968 57.035 58.000 0.006 0.000 1.157 91 F CB 0.537 39.540 39.000 0.005 0.000 1.252 91 F HN 0.019 nan 8.300 nan 0.000 0.550 92 E N -0.080 120.183 120.200 0.105 0.000 2.331 92 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 92 E C -0.318 176.337 176.600 0.092 0.000 0.895 92 E CA -0.196 56.204 56.400 -0.001 0.000 0.753 92 E CB 1.867 31.558 29.700 -0.016 0.000 1.216 92 E HN 0.985 nan 8.360 nan 0.000 0.434 93 G N 3.552 112.387 108.800 0.058 0.000 2.123 93 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.100 93 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.100 93 G C -0.849 174.084 174.900 0.055 0.000 1.023 93 G CA 0.024 45.167 45.100 0.072 0.000 1.101 93 G HN 0.395 nan 8.290 nan 0.000 0.331 94 E N 0.888 121.138 120.200 0.083 0.000 2.649 94 E HA 0.448 4.798 4.350 -0.000 0.000 0.310 94 E C -0.392 176.266 176.600 0.097 0.000 1.036 94 E CA -0.572 55.867 56.400 0.065 0.000 0.772 94 E CB 1.500 31.229 29.700 0.048 0.000 1.513 94 E HN 0.753 nan 8.360 nan 0.000 0.384 95 V N 1.668 121.638 119.914 0.093 0.000 2.572 95 V HA 0.654 4.774 4.120 -0.000 0.000 0.291 95 V C 0.133 176.281 176.094 0.090 0.000 1.039 95 V CA 0.379 62.762 62.300 0.138 0.000 1.055 95 V CB 0.677 32.546 31.823 0.077 0.000 0.969 95 V HN 0.635 nan 8.190 nan 0.000 0.482 96 T N 1.190 115.801 114.554 0.094 0.000 2.816 96 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 96 T C -2.339 172.390 174.700 0.048 0.000 1.230 96 T CA -1.553 60.575 62.100 0.046 0.000 1.007 96 T CB 1.794 70.678 68.868 0.028 0.000 1.289 96 T HN 0.320 nan 8.240 nan 0.000 0.508 97 P HA -0.100 nan 4.420 nan 0.000 0.217 97 P C 1.393 178.712 177.300 0.031 0.000 1.148 97 P CA 1.207 64.335 63.100 0.047 0.000 0.828 97 P CB 0.145 31.891 31.700 0.076 0.000 0.783 98 E N -0.369 119.843 120.200 0.020 0.000 2.058 98 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 98 E C 1.706 178.306 176.600 -0.000 0.000 0.997 98 E CA 1.394 57.798 56.400 0.007 0.000 0.801 98 E CB -1.083 28.619 29.700 0.004 0.000 0.746 98 E HN 0.025 nan 8.360 nan 0.000 0.450 99 L N 0.012 121.242 121.223 0.012 0.000 2.093 99 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 99 L C 2.262 179.108 176.870 -0.040 0.000 1.085 99 L CA 1.008 55.835 54.840 -0.022 0.000 0.755 99 L CB -0.680 41.392 42.059 0.022 0.000 0.904 99 L HN 0.258 nan 8.230 nan 0.000 0.435 100 L N -1.156 120.085 121.223 0.030 0.000 2.027 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 100 L C 2.637 179.509 176.870 0.004 0.000 1.074 100 L CA 1.469 56.334 54.840 0.041 0.000 0.745 100 L CB -1.174 40.934 42.059 0.081 0.000 0.898 100 L HN 0.174 nan 8.230 nan 0.000 0.433 101 V N 0.044 119.959 119.914 0.002 0.000 2.515 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 101 V C 2.798 178.879 176.094 -0.022 0.000 1.058 101 V CA 1.530 63.826 62.300 -0.008 0.000 1.064 101 V CB -0.275 31.544 31.823 -0.006 0.000 0.675 101 V HN 0.436 nan 8.190 nan 0.000 0.461 102 R N 0.276 120.756 120.500 -0.034 0.000 2.148 102 R HA 0.136 4.476 4.340 -0.000 0.000 0.227 102 R C 0.463 176.724 176.300 -0.065 0.000 1.103 102 R CA 1.183 57.255 56.100 -0.047 0.000 0.983 102 R CB -0.042 30.225 30.300 -0.055 0.000 0.874 102 R HN 0.557 nan 8.270 nan 0.000 0.451 103 A N -1.279 121.492 122.820 -0.083 0.000 2.411 103 A HA 0.502 4.822 4.320 -0.000 0.000 0.303 103 A C -0.269 177.254 177.584 -0.101 0.000 1.038 103 A CA -0.325 51.654 52.037 -0.096 0.000 1.011 103 A CB 0.674 19.593 19.000 -0.134 0.000 1.505 103 A HN 0.380 nan 8.150 nan 0.000 0.380 104 G N 0.382 109.157 108.800 -0.042 0.000 2.229 104 G HA2 0.507 4.467 3.960 -0.000 0.000 0.089 104 G HA3 0.507 4.467 3.960 -0.000 0.000 0.089 104 G C -0.373 174.539 174.900 0.019 0.000 0.832 104 G CA 0.834 45.934 45.100 -0.000 0.000 1.234 104 G HN 1.826 nan 8.290 nan 0.000 0.466 105 L N -0.833 120.407 121.223 0.029 0.000 3.695 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.349 105 L C 0.977 177.861 176.870 0.023 0.000 1.304 105 L CA -0.197 54.659 54.840 0.027 0.000 1.078 105 L CB -0.157 41.925 42.059 0.038 0.000 1.440 105 L HN 0.385 nan 8.230 nan 0.000 0.620 106 L N 0.607 121.841 121.223 0.019 0.000 2.130 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.200 106 L C 0.699 177.572 176.870 0.004 0.000 1.075 106 L CA 0.949 55.796 54.840 0.013 0.000 0.768 106 L CB -0.029 42.038 42.059 0.013 0.000 0.933 106 L HN 0.577 nan 8.230 nan 0.000 0.451 107 K N 1.125 121.526 120.400 0.002 0.000 3.653 107 K HA -0.210 4.110 4.320 -0.000 0.000 0.275 107 K C 0.545 177.145 176.600 -0.001 0.000 0.962 107 K CA 0.416 56.703 56.287 -0.000 0.000 0.773 107 K CB -1.058 31.444 32.500 0.002 0.000 1.463 107 K HN 0.236 nan 8.250 nan 0.000 0.450 108 K N -2.904 117.494 120.400 -0.004 0.000 3.274 108 K HA -0.202 4.118 4.320 -0.000 0.000 0.305 108 K C 0.686 177.286 176.600 0.000 0.000 1.225 108 K CA 1.416 57.702 56.287 -0.003 0.000 0.904 108 K CB -1.843 30.659 32.500 0.003 0.000 1.227 108 K HN 0.749 nan 8.250 nan 0.000 0.453 109 G N 0.074 108.869 108.800 -0.007 0.000 2.562 109 G HA2 0.002 3.962 3.960 -0.000 0.000 0.233 109 G HA3 0.002 3.962 3.960 -0.000 0.000 0.233 109 G C 0.559 175.440 174.900 -0.033 0.000 1.266 109 G CA 0.162 45.257 45.100 -0.009 0.000 0.852 109 G HN 0.280 nan 8.290 nan 0.000 0.581 110 Y N 0.973 121.169 120.300 -0.173 0.000 2.314 110 Y HA 0.179 4.729 4.550 0.000 0.000 0.293 110 Y C 1.615 177.249 175.900 -0.443 0.000 1.129 110 Y CA 1.170 59.123 58.100 -0.245 0.000 1.201 110 Y CB 0.241 38.564 38.460 -0.230 0.000 0.999 110 Y HN 0.421 nan 8.280 nan 0.000 0.541 111 R N -0.315 119.908 120.500 -0.463 0.000 2.888 111 R HA 0.560 4.900 4.340 -0.000 0.000 0.264 111 R C -2.017 174.080 176.300 -0.339 0.000 1.045 111 R CA -0.774 54.837 56.100 -0.815 0.000 0.962 111 R CB 1.628 31.280 30.300 -1.079 0.000 1.210 111 R HN 0.159 nan 8.270 nan 0.000 0.479 112 L N 0.265 121.444 121.223 -0.074 0.000 2.354 112 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 112 L C -1.320 175.639 176.870 0.148 0.000 1.008 112 L CA -0.580 54.341 54.840 0.135 0.000 0.819 112 L CB 1.638 43.828 42.059 0.218 0.000 1.339 112 L HN 0.581 nan 8.230 nan 0.000 0.420 113 K N 4.613 125.037 120.400 0.041 0.000 2.707 113 K HA 0.303 4.623 4.320 -0.000 0.000 0.283 113 K C -1.361 175.182 176.600 -0.096 0.000 1.105 113 K CA -0.584 55.673 56.287 -0.051 0.000 1.018 113 K CB 0.840 33.371 32.500 0.052 0.000 1.315 113 K HN 0.517 nan 8.250 nan 0.000 0.495 114 I N 2.396 122.846 120.570 -0.200 0.000 2.662 114 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 114 I C -0.476 175.608 176.117 -0.054 0.000 1.046 114 I CA -0.306 60.929 61.300 -0.109 0.000 1.361 114 I CB 0.569 38.507 38.000 -0.104 0.000 1.429 114 I HN 0.502 nan 8.210 nan 0.000 0.558 115 L N 1.894 123.109 121.223 -0.012 0.000 3.199 115 L HA 0.957 5.296 4.340 -0.000 0.000 0.300 115 L C -0.120 176.755 176.870 0.009 0.000 0.915 115 L CA -0.157 54.689 54.840 0.010 0.000 1.051 115 L CB 0.195 42.258 42.059 0.006 0.000 1.631 115 L HN 1.635 nan 8.230 nan 0.000 0.369 116 G N -0.719 108.088 108.800 0.012 0.000 2.548 116 G HA2 0.006 3.966 3.960 -0.000 0.000 0.208 116 G HA3 0.006 3.966 3.960 -0.000 0.000 0.208 116 G C -0.771 174.134 174.900 0.008 0.000 1.308 116 G CA -0.007 45.098 45.100 0.009 0.000 0.924 116 G HN 1.053 nan 8.290 nan 0.000 0.540 117 E N 0.120 120.324 120.200 0.006 0.000 2.373 117 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 117 E C 0.579 177.180 176.600 0.002 0.000 1.073 117 E CA 0.469 56.871 56.400 0.004 0.000 0.894 117 E CB 1.184 30.887 29.700 0.004 0.000 1.008 117 E HN 2.014 nan 8.360 nan 0.000 0.420 118 G N 1.157 109.957 108.800 0.000 0.000 2.334 118 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.566 118 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.566 118 G C -1.507 173.390 174.900 -0.006 0.000 1.413 118 G CA -1.001 44.097 45.100 -0.004 0.000 0.993 118 G HN 0.333 nan 8.290 nan 0.000 0.642 119 E N 0.182 120.376 120.200 -0.011 0.000 2.109 119 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 119 E C 0.499 177.087 176.600 -0.020 0.000 0.954 119 E CA -0.142 56.251 56.400 -0.012 0.000 0.779 119 E CB 1.599 31.292 29.700 -0.011 0.000 1.093 119 E HN 1.120 nan 8.360 nan 0.000 0.401 120 A N 3.999 126.809 122.820 -0.017 0.000 2.396 120 A HA 0.177 4.497 4.320 -0.000 0.000 0.279 120 A C 0.422 177.989 177.584 -0.029 0.000 1.165 120 A CA -0.351 51.672 52.037 -0.023 0.000 0.824 120 A CB 0.074 19.069 19.000 -0.007 0.000 1.100 120 A HN 0.287 nan 8.150 nan 0.000 0.516 121 K N 2.482 122.853 120.400 -0.047 0.000 2.230 121 K HA 0.315 4.635 4.320 -0.000 0.000 0.253 121 K C -2.370 174.208 176.600 -0.037 0.000 1.008 121 K CA -1.255 55.004 56.287 -0.047 0.000 0.910 121 K CB 0.184 32.642 32.500 -0.070 0.000 0.994 121 K HN 0.477 nan 8.250 nan 0.000 0.495 122 P HA 0.243 nan 4.420 nan 0.000 0.286 122 P C -1.113 176.175 177.300 -0.019 0.000 1.321 122 P CA -0.259 62.829 63.100 -0.019 0.000 0.790 122 P CB 0.043 31.735 31.700 -0.014 0.000 0.897 123 L N -0.611 120.603 121.223 -0.015 0.000 3.055 123 L HA 0.470 4.810 4.340 -0.000 0.000 0.260 123 L C -1.428 175.444 176.870 0.002 0.000 0.986 123 L CA -1.285 53.550 54.840 -0.009 0.000 1.009 123 L CB 1.291 43.339 42.059 -0.019 0.000 1.508 123 L HN -0.051 nan 8.230 nan 0.000 0.407 124 K N 1.089 121.496 120.400 0.012 0.000 2.339 124 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 124 K C -0.788 175.837 176.600 0.041 0.000 1.050 124 K CA -0.348 55.954 56.287 0.024 0.000 0.956 124 K CB 1.885 34.398 32.500 0.021 0.000 0.990 124 K HN 0.452 nan 8.250 nan 0.000 0.475 125 V N 5.854 125.813 119.914 0.075 0.000 2.266 125 V HA 0.153 4.273 4.120 -0.000 0.000 0.271 125 V C -0.639 175.551 176.094 0.161 0.000 1.032 125 V CA -0.712 61.650 62.300 0.104 0.000 0.806 125 V CB 1.065 32.965 31.823 0.128 0.000 1.052 125 V HN 0.413 nan 8.190 nan 0.000 0.449 126 V N 6.993 126.960 119.914 0.088 0.000 2.439 126 V HA 0.722 4.842 4.120 -0.000 0.000 0.271 126 V C 0.707 176.793 176.094 -0.013 0.000 1.040 126 V CA 0.744 63.083 62.300 0.064 0.000 1.002 126 V CB 0.458 32.284 31.823 0.005 0.000 1.000 126 V HN 1.071 nan 8.190 nan 0.000 0.477 127 A N 2.943 125.742 122.820 -0.035 0.000 2.587 127 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 127 A C -0.027 177.414 177.584 -0.238 0.000 1.087 127 A CA -0.578 51.300 52.037 -0.265 0.000 0.692 127 A CB 0.954 19.559 19.000 -0.659 0.000 1.291 127 A HN 0.834 nan 8.150 nan 0.000 0.407 128 H N 0.065 119.079 119.070 -0.092 0.000 2.512 128 H HA 0.494 5.050 4.556 0.000 0.000 0.279 128 H C 0.767 176.178 175.328 0.138 0.000 0.999 128 H CA 1.661 57.740 56.048 0.053 0.000 1.283 128 H CB 0.404 30.189 29.762 0.038 0.000 1.421 128 H HN 0.915 nan 8.280 nan 0.000 0.554 129 A N -0.183 122.648 122.820 0.018 0.000 2.608 129 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 129 A C -1.774 175.608 177.584 -0.336 0.000 1.066 129 A CA -0.692 51.355 52.037 0.017 0.000 0.676 129 A CB 0.939 19.948 19.000 0.015 0.000 1.277 129 A HN 0.101 nan 8.150 nan 0.000 0.413 130 F N 0.512 120.474 119.950 0.019 0.000 2.569 130 F HA 0.624 5.151 4.527 0.000 0.000 0.312 130 F C 0.754 176.547 175.800 -0.012 0.000 1.109 130 F CA -0.562 57.442 58.000 0.008 0.000 0.919 130 F CB 2.520 41.524 39.000 0.006 0.000 1.211 130 F HN 0.555 nan 8.300 nan 0.000 0.446 131 S N 1.380 117.165 115.700 0.142 0.000 2.580 131 S HA 0.194 4.664 4.470 -0.000 0.000 0.274 131 S C 1.174 175.827 174.600 0.088 0.000 1.329 131 S CA -0.505 57.742 58.200 0.078 0.000 1.036 131 S CB 1.044 64.269 63.200 0.042 0.000 0.919 131 S HN 0.641 nan 8.310 nan 0.000 0.515 132 K N 2.123 122.553 120.400 0.050 0.000 2.103 132 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 132 K C 2.273 178.891 176.600 0.030 0.000 1.048 132 K CA 1.579 57.886 56.287 0.034 0.000 0.930 132 K CB -0.627 31.883 32.500 0.017 0.000 0.716 132 K HN 0.499 nan 8.250 nan 0.000 0.444 133 S N -0.452 115.266 115.700 0.030 0.000 2.436 133 S HA 0.065 4.535 4.470 -0.000 0.000 0.228 133 S C 1.900 176.522 174.600 0.036 0.000 1.014 133 S CA 0.787 59.002 58.200 0.025 0.000 0.950 133 S CB -0.125 63.086 63.200 0.018 0.000 0.784 133 S HN 0.312 nan 8.310 nan 0.000 0.504 134 A N 1.919 124.775 122.820 0.059 0.000 1.897 134 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 134 A C 2.103 179.750 177.584 0.105 0.000 1.181 134 A CA 1.075 53.162 52.037 0.083 0.000 0.620 134 A CB -0.830 18.235 19.000 0.108 0.000 0.821 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 L N -0.130 121.157 121.223 0.106 0.000 2.265 135 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 135 L C 1.959 178.832 176.870 0.006 0.000 1.117 135 L CA 1.842 56.708 54.840 0.043 0.000 0.782 135 L CB -0.793 41.255 42.059 -0.019 0.000 0.914 135 L HN 0.413 nan 8.230 nan 0.000 0.441 136 E N 0.116 120.325 120.200 0.015 0.000 2.028 136 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 136 E C 2.043 178.645 176.600 0.004 0.000 0.984 136 E CA 0.691 57.093 56.400 0.002 0.000 0.800 136 E CB -0.132 29.571 29.700 0.004 0.000 0.758 136 E HN 0.397 nan 8.360 nan 0.000 0.448 137 K N 1.038 121.447 120.400 0.014 0.000 2.032 137 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 137 K C 2.412 179.016 176.600 0.007 0.000 1.048 137 K CA 1.044 57.337 56.287 0.010 0.000 0.927 137 K CB -0.662 31.846 32.500 0.013 0.000 0.712 137 K HN 0.192 nan 8.250 nan 0.000 0.441 138 L N -0.370 120.864 121.223 0.018 0.000 2.156 138 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 138 L C 2.156 179.022 176.870 -0.007 0.000 1.095 138 L CA 1.554 56.403 54.840 0.014 0.000 0.770 138 L CB -0.587 41.500 42.059 0.047 0.000 0.914 138 L HN -0.101 nan 8.230 nan 0.000 0.439 139 K N 0.415 120.805 120.400 -0.017 0.000 2.283 139 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 139 K C 2.008 178.596 176.600 -0.020 0.000 1.048 139 K CA 0.865 57.134 56.287 -0.029 0.000 0.948 139 K CB -0.115 32.363 32.500 -0.037 0.000 0.742 139 K HN 0.522 nan 8.250 nan 0.000 0.458 140 A N 0.239 123.051 122.820 -0.013 0.000 2.119 140 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 140 A C 0.776 178.353 177.584 -0.011 0.000 1.153 140 A CA 1.129 53.160 52.037 -0.011 0.000 0.692 140 A CB 0.062 19.057 19.000 -0.008 0.000 0.799 140 A HN 0.249 nan 8.150 nan 0.000 0.458 141 A N -1.641 121.172 122.820 -0.012 0.000 2.778 141 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 141 A C 0.096 177.673 177.584 -0.012 0.000 1.317 141 A CA 0.370 52.400 52.037 -0.012 0.000 1.170 141 A CB -0.422 18.571 19.000 -0.011 0.000 1.341 141 A HN 1.895 nan 8.150 nan 0.000 0.785 142 G N -0.762 108.030 108.800 -0.014 0.000 2.321 142 G HA2 0.618 4.578 3.960 -0.000 0.000 0.298 142 G HA3 0.618 4.578 3.960 -0.000 0.000 0.298 142 G C -0.129 174.760 174.900 -0.018 0.000 1.385 142 G CA 0.320 45.413 45.100 -0.012 0.000 0.856 142 G HN 1.457 nan 8.290 nan 0.000 0.584 143 G N -1.128 107.663 108.800 -0.015 0.000 2.477 143 G HA2 0.618 4.578 3.960 -0.000 0.000 0.304 143 G HA3 0.618 4.578 3.960 -0.000 0.000 0.304 143 G C -0.053 174.823 174.900 -0.039 0.000 1.175 143 G CA -0.094 44.989 45.100 -0.028 0.000 0.907 143 G HN 0.957 nan 8.290 nan 0.000 0.509 144 E N 0.638 120.782 120.200 -0.093 0.000 2.751 144 E HA 0.343 4.693 4.350 -0.000 0.000 0.219 144 E C -2.617 173.886 176.600 -0.163 0.000 1.060 144 E CA -1.724 54.555 56.400 -0.202 0.000 0.893 144 E CB 1.181 30.665 29.700 -0.360 0.000 1.300 144 E HN 0.117 nan 8.360 nan 0.000 0.433 145 P HA 0.017 nan 4.420 nan 0.000 0.275 145 P C -0.093 177.302 177.300 0.159 0.000 1.276 145 P CA -0.343 62.786 63.100 0.049 0.000 0.782 145 P CB 1.093 32.835 31.700 0.070 0.000 0.851 146 V N 4.624 124.588 119.914 0.083 0.000 3.489 146 V HA 0.115 4.235 4.120 -0.000 0.000 0.297 146 V C 0.824 176.984 176.094 0.111 0.000 1.071 146 V CA -0.384 62.028 62.300 0.187 0.000 1.074 146 V CB 0.399 32.273 31.823 0.085 0.000 1.188 146 V HN 0.375 nan 8.190 nan 0.000 0.458 147 L N 2.689 123.964 121.223 0.086 0.000 2.506 147 L HA 0.319 4.659 4.340 -0.000 0.000 0.199 147 L C 0.837 177.689 176.870 -0.030 0.000 1.178 147 L CA 0.107 54.900 54.840 -0.078 0.000 0.868 147 L CB -1.205 40.838 42.059 -0.027 0.000 1.451 147 L HN 0.568 nan 8.230 nan 0.000 0.526 148 L N -2.321 118.882 121.223 -0.034 0.000 2.584 148 L HA 0.416 4.756 4.340 -0.000 0.000 0.153 148 L C 1.073 177.966 176.870 0.040 0.000 1.336 148 L CA 0.468 55.311 54.840 0.006 0.000 2.295 148 L CB -0.991 41.075 42.059 0.010 0.000 2.581 148 L HN 0.909 nan 8.230 nan 0.000 0.640 149 E N -1.671 118.556 120.200 0.044 0.000 1.964 149 E HA 0.295 4.645 4.350 -0.000 0.000 0.242 149 E C 0.351 176.980 176.600 0.049 0.000 1.079 149 E CA 0.552 56.984 56.400 0.052 0.000 1.600 149 E CB -0.468 29.257 29.700 0.041 0.000 3.831 149 E HN 0.852 nan 8.360 nan 0.000 0.963 150 A N 0.000 122.843 122.820 0.038 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.058 52.037 0.035 0.000 0.836 150 A CB 0.000 19.015 19.000 0.026 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486