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 1efu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEITASLVKE LRERTGAGMM DCKKALTEAN GDIELAIENM RKSGAIKAAK DATA SEQUENCE KAGNVAADGV IKTKIDGNYG IILEVNCQTD FVAKDAGFQA FADKVLDAAV DATA SEQUENCE AGKITDVEVL KAQFEEERVA LVAKIGENIN IRRVAALEGD VLGSYQHGAR DATA SEQUENCE IGVLVAAKGA DEELVKHIAM HVAASKPEFI KPEDVSAEVV EKEYQVQLDI DATA SEQUENCE AMQSGKPKEI AEKMVEGRMK KFTGEVSLTG QPFVMEPSKT VGQLLKEHNA DATA SEQUENCE EVTGFIRFEV GEGIEKVETD FAAEVAAMSK QS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 E N 1.729 121.929 120.200 0.001 0.000 2.558 2 E HA 0.187 4.539 4.350 0.003 0.000 0.255 2 E C 0.115 176.715 176.600 0.000 0.000 0.968 2 E CA 0.173 56.573 56.400 0.000 0.000 0.939 2 E CB 0.146 29.847 29.700 0.000 0.000 0.921 2 E HN 0.392 nan 8.360 nan 0.000 0.477 3 I N 5.830 126.400 120.570 0.000 0.000 2.243 3 I HA 0.051 4.222 4.170 0.003 0.000 0.297 3 I C 0.534 176.652 176.117 0.000 0.000 1.161 3 I CA -0.127 61.173 61.300 0.000 0.000 1.298 3 I CB -1.369 36.631 38.000 0.000 0.000 1.475 3 I HN 0.451 nan 8.210 nan 0.000 0.561 4 T N 1.352 115.907 114.554 0.000 0.000 2.828 4 T HA 0.440 4.791 4.350 0.003 0.000 0.290 4 T C 1.472 176.172 174.700 0.000 0.000 1.019 4 T CA -0.178 61.922 62.100 0.000 0.000 1.031 4 T CB 1.761 70.629 68.868 0.000 0.000 1.001 4 T HN 0.517 nan 8.240 nan 0.000 0.531 5 A N 1.290 124.110 122.820 -0.000 0.000 1.978 5 A HA -0.074 4.248 4.320 0.003 0.000 0.220 5 A C 2.529 180.113 177.584 -0.000 0.000 1.170 5 A CA 1.896 53.932 52.037 -0.000 0.000 0.636 5 A CB -1.375 17.624 19.000 -0.001 0.000 0.810 5 A HN 1.055 nan 8.150 nan 0.000 0.448 6 S N -0.723 114.978 115.700 0.000 0.000 2.414 6 S HA -0.041 4.431 4.470 0.003 0.000 0.227 6 S C 1.763 176.363 174.600 0.001 0.000 1.022 6 S CA 1.096 59.296 58.200 0.000 0.000 0.958 6 S CB -0.456 62.745 63.200 0.001 0.000 0.797 6 S HN 0.350 nan 8.310 nan 0.000 0.493 7 L N 2.064 123.287 121.223 0.001 0.000 2.005 7 L HA 0.078 4.420 4.340 0.003 0.000 0.207 7 L C 2.518 179.388 176.870 0.001 0.000 1.072 7 L CA 1.406 56.246 54.840 0.001 0.000 0.744 7 L CB -0.820 41.240 42.059 0.001 0.000 0.895 7 L HN 0.195 nan 8.230 nan 0.000 0.433 8 V N 0.253 120.167 119.914 0.001 0.000 2.287 8 V HA -0.358 3.763 4.120 0.003 0.000 0.248 8 V C 2.679 178.773 176.094 0.001 0.000 1.053 8 V CA 2.226 64.526 62.300 0.000 0.000 1.027 8 V CB -0.793 31.030 31.823 -0.000 0.000 0.646 8 V HN 0.556 nan 8.190 nan 0.000 0.447 9 K N -0.368 120.033 120.400 0.000 0.000 2.103 9 K HA -0.250 4.072 4.320 0.003 0.000 0.207 9 K C 2.247 178.848 176.600 0.002 0.000 1.048 9 K CA 1.701 57.989 56.287 0.001 0.000 0.930 9 K CB -0.153 32.347 32.500 0.000 0.000 0.716 9 K HN 0.381 nan 8.250 nan 0.000 0.444 10 E N 1.012 121.213 120.200 0.002 0.000 2.047 10 E HA -0.174 4.178 4.350 0.003 0.000 0.191 10 E C 2.067 178.669 176.600 0.003 0.000 0.987 10 E CA 0.796 57.197 56.400 0.003 0.000 0.799 10 E CB -0.228 29.474 29.700 0.002 0.000 0.752 10 E HN 0.249 nan 8.360 nan 0.000 0.449 11 L N 1.555 122.779 121.223 0.003 0.000 1.989 11 L HA -0.164 4.178 4.340 0.003 0.000 0.211 11 L C 2.657 179.529 176.870 0.004 0.000 1.071 11 L CA 2.058 56.900 54.840 0.003 0.000 0.749 11 L CB -0.645 41.415 42.059 0.003 0.000 0.890 11 L HN 0.016 nan 8.230 nan 0.000 0.431 12 R N -0.443 120.058 120.500 0.003 0.000 2.083 12 R HA -0.206 4.136 4.340 0.003 0.000 0.237 12 R C 2.195 178.497 176.300 0.004 0.000 1.137 12 R CA 1.950 58.052 56.100 0.002 0.000 0.951 12 R CB -0.313 29.987 30.300 0.001 0.000 0.851 12 R HN 0.533 nan 8.270 nan 0.000 0.434 13 E N -0.105 120.098 120.200 0.004 0.000 2.130 13 E HA -0.236 4.115 4.350 0.003 0.000 0.196 13 E C 1.799 178.403 176.600 0.007 0.000 0.998 13 E CA 1.749 58.153 56.400 0.005 0.000 0.806 13 E CB 0.002 29.705 29.700 0.005 0.000 0.738 13 E HN 0.529 nan 8.360 nan 0.000 0.459 14 R N -0.193 120.311 120.500 0.007 0.000 2.362 14 R HA 0.095 4.436 4.340 0.003 0.000 0.227 14 R C 1.558 177.864 176.300 0.010 0.000 0.905 14 R CA 1.052 57.157 56.100 0.009 0.000 1.067 14 R CB 0.165 30.470 30.300 0.008 0.000 1.078 14 R HN 0.065 nan 8.270 nan 0.000 0.516 15 T N -4.367 110.192 114.554 0.008 0.000 2.955 15 T HA 0.257 4.609 4.350 0.003 0.000 0.251 15 T C 1.483 176.188 174.700 0.008 0.000 1.002 15 T CA 0.441 62.547 62.100 0.009 0.000 0.970 15 T CB 0.689 69.560 68.868 0.006 0.000 1.091 15 T HN 0.303 nan 8.240 nan 0.000 0.495 16 G N 1.888 110.693 108.800 0.007 0.000 2.168 16 G HA2 -0.071 3.891 3.960 0.003 0.000 0.263 16 G HA3 -0.071 3.891 3.960 0.003 0.000 0.263 16 G C 0.383 175.285 174.900 0.003 0.000 0.977 16 G CA 0.201 45.305 45.100 0.006 0.000 0.659 16 G HN 1.199 nan 8.290 nan 0.000 0.533 17 A N -0.095 122.727 122.820 0.002 0.000 2.272 17 A HA 0.786 5.108 4.320 0.003 0.000 0.275 17 A C 1.235 178.819 177.584 -0.001 0.000 1.096 17 A CA 0.625 52.662 52.037 0.000 0.000 0.822 17 A CB 0.330 19.330 19.000 0.001 0.000 1.088 17 A HN 1.753 nan 8.150 nan 0.000 0.495 18 G N -0.683 108.115 108.800 -0.003 0.000 2.491 18 G HA2 0.353 4.315 3.960 0.003 0.000 0.242 18 G HA3 0.353 4.315 3.960 0.003 0.000 0.242 18 G C 0.715 175.613 174.900 -0.003 0.000 1.266 18 G CA 0.170 45.267 45.100 -0.004 0.000 0.844 18 G HN 0.732 nan 8.290 nan 0.000 0.571 19 M N 1.973 121.570 119.600 -0.004 0.000 2.151 19 M HA -0.179 4.302 4.480 0.003 0.000 0.256 19 M C 2.395 178.693 176.300 -0.003 0.000 1.072 19 M CA 1.874 57.172 55.300 -0.003 0.000 1.090 19 M CB -0.327 32.270 32.600 -0.005 0.000 1.294 19 M HN 0.478 nan 8.290 nan 0.000 0.415 20 M N -0.657 118.941 119.600 -0.003 0.000 2.229 20 M HA -0.132 4.350 4.480 0.003 0.000 0.264 20 M C 1.639 177.938 176.300 -0.002 0.000 1.063 20 M CA 1.364 56.663 55.300 -0.002 0.000 1.114 20 M CB -1.578 31.020 32.600 -0.003 0.000 1.387 20 M HN 0.229 nan 8.290 nan 0.000 0.420 21 D N -0.142 120.257 120.400 -0.002 0.000 2.144 21 D HA -0.105 4.537 4.640 0.003 0.000 0.199 21 D C 2.150 178.450 176.300 -0.000 0.000 0.984 21 D CA 1.042 55.042 54.000 -0.001 0.000 0.834 21 D CB -0.155 40.645 40.800 -0.001 0.000 0.955 21 D HN 0.320 nan 8.370 nan 0.000 0.465 22 C N 0.489 119.789 119.300 -0.000 0.000 2.453 22 C HA -0.079 4.383 4.460 0.003 0.000 0.277 22 C C 2.535 177.525 174.990 0.000 0.000 1.262 22 C CA 0.471 59.489 59.018 0.000 0.000 1.718 22 C CB -0.550 27.191 27.740 0.000 0.000 2.031 22 C HN 0.262 nan 8.230 nan 0.000 0.480 23 K N 1.722 122.122 120.400 -0.000 0.000 2.020 23 K HA -0.157 4.165 4.320 0.003 0.000 0.212 23 K C 1.957 178.557 176.600 0.000 0.000 1.050 23 K CA 1.832 58.118 56.287 -0.000 0.000 0.929 23 K CB -0.306 32.194 32.500 -0.001 0.000 0.714 23 K HN 0.245 nan 8.250 nan 0.000 0.443 24 K N 0.217 120.617 120.400 -0.000 0.000 2.148 24 K HA 0.023 4.345 4.320 0.003 0.000 0.204 24 K C 2.147 178.747 176.600 0.001 0.000 1.050 24 K CA 1.236 57.524 56.287 0.000 0.000 0.942 24 K CB -0.548 31.952 32.500 0.000 0.000 0.724 24 K HN 0.298 nan 8.250 nan 0.000 0.446 25 A N 1.379 124.199 122.820 0.001 0.000 1.933 25 A HA -0.095 4.227 4.320 0.003 0.000 0.218 25 A C 2.309 179.894 177.584 0.001 0.000 1.175 25 A CA 1.105 53.143 52.037 0.001 0.000 0.628 25 A CB -0.575 18.426 19.000 0.002 0.000 0.814 25 A HN 0.174 nan 8.150 nan 0.000 0.444 26 L N -0.855 120.369 121.223 0.001 0.000 2.093 26 L HA -0.136 4.206 4.340 0.003 0.000 0.208 26 L C 2.759 179.630 176.870 0.001 0.000 1.085 26 L CA 1.594 56.434 54.840 0.001 0.000 0.755 26 L CB -0.691 41.368 42.059 0.001 0.000 0.904 26 L HN 0.342 nan 8.230 nan 0.000 0.435 27 T N -1.024 113.530 114.554 0.001 0.000 2.720 27 T HA -0.190 4.162 4.350 0.003 0.000 0.268 27 T C 1.839 176.539 174.700 0.001 0.000 1.037 27 T CA 1.216 63.316 62.100 0.001 0.000 1.144 27 T CB -0.078 68.790 68.868 0.000 0.000 0.864 27 T HN 0.242 nan 8.240 nan 0.000 0.444 28 E N 1.031 121.231 120.200 0.001 0.000 2.046 28 E HA 0.044 4.396 4.350 0.003 0.000 0.190 28 E C 2.419 179.019 176.600 0.001 0.000 0.982 28 E CA 1.015 57.416 56.400 0.001 0.000 0.800 28 E CB -0.409 29.292 29.700 0.001 0.000 0.756 28 E HN 0.453 nan 8.360 nan 0.000 0.449 29 A N 1.094 123.914 122.820 0.001 0.000 2.216 29 A HA -0.117 4.205 4.320 0.003 0.000 0.214 29 A C 0.901 178.486 177.584 0.001 0.000 1.160 29 A CA 0.588 52.626 52.037 0.002 0.000 0.725 29 A CB -0.430 18.571 19.000 0.002 0.000 0.784 29 A HN 0.381 nan 8.150 nan 0.000 0.472 30 N N -1.943 116.758 118.700 0.001 0.000 2.740 30 N HA -0.234 4.508 4.740 0.003 0.000 0.248 30 N C 0.911 176.421 175.510 0.001 0.000 1.062 30 N CA 1.386 54.437 53.050 0.001 0.000 0.704 30 N CB -1.361 37.127 38.487 0.001 0.000 0.968 30 N HN 1.396 nan 8.380 nan 0.000 0.547 31 G N -0.269 108.531 108.800 0.001 0.000 2.268 31 G HA2 -0.302 3.659 3.960 0.003 0.000 0.240 31 G HA3 -0.302 3.659 3.960 0.003 0.000 0.240 31 G C -0.157 174.743 174.900 0.001 0.000 1.010 31 G CA 0.389 45.489 45.100 0.001 0.000 0.618 31 G HN 0.598 nan 8.290 nan 0.000 0.516 32 D N 1.106 121.507 120.400 0.002 0.000 2.441 32 D HA 0.269 4.911 4.640 0.003 0.000 0.243 32 D C 1.744 178.046 176.300 0.002 0.000 1.257 32 D CA 0.008 54.009 54.000 0.002 0.000 1.027 32 D CB -0.316 40.485 40.800 0.002 0.000 1.084 32 D HN 0.363 nan 8.370 nan 0.000 0.514 33 I N 2.731 123.303 120.570 0.002 0.000 2.315 33 I HA -0.283 3.889 4.170 0.003 0.000 0.251 33 I C 1.455 177.574 176.117 0.003 0.000 1.125 33 I CA 1.264 62.565 61.300 0.003 0.000 1.392 33 I CB 0.367 38.369 38.000 0.003 0.000 1.065 33 I HN 0.280 nan 8.210 nan 0.000 0.424 34 E N 0.489 120.691 120.200 0.003 0.000 2.047 34 E HA -0.235 4.116 4.350 0.003 0.000 0.191 34 E C 2.043 178.645 176.600 0.003 0.000 0.987 34 E CA 1.145 57.547 56.400 0.003 0.000 0.799 34 E CB -0.584 29.118 29.700 0.003 0.000 0.752 34 E HN 0.439 nan 8.360 nan 0.000 0.449 35 L N 1.069 122.294 121.223 0.003 0.000 2.056 35 L HA -0.051 4.291 4.340 0.003 0.000 0.207 35 L C 2.225 179.096 176.870 0.003 0.000 1.078 35 L CA 1.980 56.821 54.840 0.003 0.000 0.749 35 L CB -0.913 41.148 42.059 0.002 0.000 0.901 35 L HN 0.055 nan 8.230 nan 0.000 0.433 36 A N 0.018 122.840 122.820 0.003 0.000 1.903 36 A HA -0.276 4.046 4.320 0.003 0.000 0.219 36 A C 2.291 179.877 177.584 0.004 0.000 1.191 36 A CA 2.514 54.553 52.037 0.003 0.000 0.638 36 A CB -1.071 17.931 19.000 0.003 0.000 0.823 36 A HN 0.535 nan 8.150 nan 0.000 0.451 37 I N -0.869 119.704 120.570 0.004 0.000 2.208 37 I HA -0.250 3.922 4.170 0.003 0.000 0.245 37 I C 2.576 178.696 176.117 0.006 0.000 1.097 37 I CA 1.838 63.141 61.300 0.005 0.000 1.363 37 I CB -0.300 37.703 38.000 0.006 0.000 1.051 37 I HN 0.441 nan 8.210 nan 0.000 0.413 38 E N 1.496 121.699 120.200 0.005 0.000 2.072 38 E HA -0.178 4.174 4.350 0.003 0.000 0.190 38 E C 1.721 178.324 176.600 0.005 0.000 0.982 38 E CA 1.685 58.088 56.400 0.005 0.000 0.803 38 E CB -0.255 29.448 29.700 0.004 0.000 0.755 38 E HN 0.450 nan 8.360 nan 0.000 0.453 39 N N -0.512 118.190 118.700 0.004 0.000 2.043 39 N HA -0.161 4.581 4.740 0.003 0.000 0.193 39 N C 1.895 177.408 175.510 0.004 0.000 1.037 39 N CA 1.665 54.718 53.050 0.004 0.000 0.851 39 N CB -0.192 38.296 38.487 0.003 0.000 1.027 39 N HN 0.194 nan 8.380 nan 0.000 0.422 40 M N 0.548 120.151 119.600 0.004 0.000 2.195 40 M HA -0.190 4.292 4.480 0.003 0.000 0.260 40 M C 2.298 178.601 176.300 0.005 0.000 1.066 40 M CA 1.236 56.539 55.300 0.004 0.000 1.089 40 M CB -0.336 32.267 32.600 0.004 0.000 1.377 40 M HN 0.196 nan 8.290 nan 0.000 0.411 41 R N 0.657 121.161 120.500 0.006 0.000 2.073 41 R HA -0.157 4.185 4.340 0.003 0.000 0.234 41 R C 2.042 178.346 176.300 0.007 0.000 1.134 41 R CA 1.324 57.429 56.100 0.008 0.000 0.952 41 R CB 0.077 30.383 30.300 0.009 0.000 0.850 41 R HN 0.141 nan 8.270 nan 0.000 0.433 42 K N 0.126 120.530 120.400 0.006 0.000 2.097 42 K HA -0.005 4.317 4.320 0.003 0.000 0.205 42 K C 2.048 178.651 176.600 0.006 0.000 1.050 42 K CA 1.252 57.543 56.287 0.006 0.000 0.938 42 K CB -0.283 32.220 32.500 0.005 0.000 0.718 42 K HN 0.096 nan 8.250 nan 0.000 0.442 43 S N 0.555 116.257 115.700 0.005 0.000 2.402 43 S HA -0.066 4.406 4.470 0.003 0.000 0.229 43 S C 2.050 176.652 174.600 0.004 0.000 1.021 43 S CA 1.092 59.295 58.200 0.004 0.000 0.974 43 S CB -0.458 62.744 63.200 0.003 0.000 0.800 43 S HN 0.547 nan 8.310 nan 0.000 0.484 44 G N 1.833 110.636 108.800 0.004 0.000 2.505 44 G HA2 -0.241 3.721 3.960 0.003 0.000 0.220 44 G HA3 -0.241 3.721 3.960 0.003 0.000 0.220 44 G C 1.549 176.451 174.900 0.003 0.000 1.145 44 G CA 1.106 46.208 45.100 0.003 0.000 0.761 44 G HN 0.599 nan 8.290 nan 0.000 0.571 45 A N 0.554 123.378 122.820 0.006 0.000 1.933 45 A HA 0.029 4.351 4.320 0.003 0.000 0.218 45 A C 2.329 179.917 177.584 0.007 0.000 1.175 45 A CA 1.519 53.561 52.037 0.008 0.000 0.628 45 A CB -0.235 18.772 19.000 0.011 0.000 0.814 45 A HN 0.294 nan 8.150 nan 0.000 0.444 46 I N 0.144 120.718 120.570 0.006 0.000 2.202 46 I HA -0.182 3.989 4.170 0.003 0.000 0.242 46 I C 2.190 178.309 176.117 0.004 0.000 1.091 46 I CA 1.449 62.752 61.300 0.005 0.000 1.368 46 I CB -1.342 36.660 38.000 0.004 0.000 1.058 46 I HN 0.343 nan 8.210 nan 0.000 0.410 47 K N 0.939 121.341 120.400 0.002 0.000 2.097 47 K HA -0.104 4.217 4.320 0.003 0.000 0.206 47 K C 2.172 178.771 176.600 -0.001 0.000 1.049 47 K CA 1.584 57.871 56.287 -0.000 0.000 0.933 47 K CB -0.236 32.263 32.500 -0.002 0.000 0.717 47 K HN 0.293 nan 8.250 nan 0.000 0.442 48 A N 1.492 124.312 122.820 -0.000 0.000 1.930 48 A HA -0.038 4.284 4.320 0.003 0.000 0.217 48 A C 2.362 179.949 177.584 0.004 0.000 1.175 48 A CA 1.584 53.621 52.037 -0.001 0.000 0.627 48 A CB -0.535 18.464 19.000 -0.001 0.000 0.815 48 A HN 0.317 nan 8.150 nan 0.000 0.443 49 A N -0.177 122.647 122.820 0.006 0.000 1.930 49 A HA -0.134 4.188 4.320 0.003 0.000 0.217 49 A C 2.119 179.707 177.584 0.007 0.000 1.175 49 A CA 1.870 53.912 52.037 0.008 0.000 0.627 49 A CB -0.398 18.607 19.000 0.009 0.000 0.815 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 K N -0.305 120.098 120.400 0.005 0.000 2.025 50 K HA -0.151 4.171 4.320 0.003 0.000 0.207 50 K C 1.681 178.283 176.600 0.004 0.000 1.049 50 K CA 1.381 57.670 56.287 0.004 0.000 0.933 50 K CB -0.091 32.411 32.500 0.003 0.000 0.714 50 K HN 0.169 nan 8.250 nan 0.000 0.438 51 K N 0.335 120.737 120.400 0.003 0.000 2.283 51 K HA -0.062 4.260 4.320 0.003 0.000 0.202 51 K C 1.904 178.508 176.600 0.006 0.000 1.048 51 K CA 0.982 57.270 56.287 0.003 0.000 0.948 51 K CB -0.238 32.262 32.500 -0.000 0.000 0.742 51 K HN 0.251 nan 8.250 nan 0.000 0.458 52 A N 1.065 123.890 122.820 0.008 0.000 2.131 52 A HA -0.084 4.237 4.320 0.003 0.000 0.220 52 A C 2.322 179.913 177.584 0.011 0.000 1.158 52 A CA 1.830 53.874 52.037 0.012 0.000 0.665 52 A CB -0.796 18.212 19.000 0.014 0.000 0.795 52 A HN 0.377 nan 8.150 nan 0.000 0.460 53 G N -0.343 108.462 108.800 0.009 0.000 2.511 53 G HA2 -0.045 3.916 3.960 0.003 0.000 0.217 53 G HA3 -0.045 3.916 3.960 0.003 0.000 0.217 53 G C 0.548 175.453 174.900 0.008 0.000 1.133 53 G CA 0.107 45.212 45.100 0.008 0.000 0.792 53 G HN 0.668 nan 8.290 nan 0.000 0.539 54 N N 0.055 118.759 118.700 0.007 0.000 2.520 54 N HA 0.358 5.100 4.740 0.003 0.000 0.273 54 N C -0.449 175.065 175.510 0.006 0.000 1.155 54 N CA -0.607 52.447 53.050 0.006 0.000 0.967 54 N CB 2.272 40.762 38.487 0.005 0.000 1.092 54 N HN -0.132 nan 8.380 nan 0.000 0.457 55 V N 1.791 121.708 119.914 0.005 0.000 2.529 55 V HA 0.194 4.316 4.120 0.003 0.000 0.292 55 V C 0.403 176.498 176.094 0.002 0.000 1.028 55 V CA -0.054 62.249 62.300 0.004 0.000 1.074 55 V CB 0.352 32.177 31.823 0.003 0.000 0.958 55 V HN 0.790 nan 8.190 nan 0.000 0.481 56 A N 4.664 127.487 122.820 0.005 0.000 2.511 56 A HA 0.714 5.035 4.320 0.003 0.000 0.340 56 A C 0.816 178.402 177.584 0.003 0.000 1.396 56 A CA 0.170 52.209 52.037 0.004 0.000 0.887 56 A CB 0.792 19.804 19.000 0.019 0.000 1.145 56 A HN 1.113 nan 8.150 nan 0.000 0.497 57 A N 1.444 124.259 122.820 -0.008 0.000 2.343 57 A HA 0.243 4.565 4.320 0.003 0.000 0.223 57 A C 0.813 178.389 177.584 -0.014 0.000 1.214 57 A CA 0.255 52.287 52.037 -0.009 0.000 0.900 57 A CB 0.090 19.084 19.000 -0.011 0.000 0.942 57 A HN 0.656 nan 8.150 nan 0.000 0.507 58 D N -1.276 119.106 120.400 -0.030 0.000 2.507 58 D HA 0.546 5.188 4.640 0.003 0.000 0.280 58 D C 0.680 176.962 176.300 -0.030 0.000 1.219 58 D CA 1.172 55.143 54.000 -0.049 0.000 1.085 58 D CB 1.655 42.399 40.800 -0.094 0.000 1.134 58 D HN 0.442 nan 8.370 nan 0.000 0.583 59 G N -1.472 107.297 108.800 -0.052 0.000 2.270 59 G HA2 0.246 4.208 3.960 0.003 0.000 0.268 59 G HA3 0.246 4.208 3.960 0.003 0.000 0.268 59 G C -1.035 173.943 174.900 0.130 0.000 1.312 59 G CA -0.122 45.009 45.100 0.053 0.000 1.050 59 G HN 0.957 nan 8.290 nan 0.000 0.474 60 V N -2.692 117.372 119.914 0.249 0.000 3.159 60 V HA 0.898 5.020 4.120 0.003 0.000 0.308 60 V C -0.685 175.497 176.094 0.147 0.000 1.190 60 V CA -1.315 61.095 62.300 0.184 0.000 1.037 60 V CB 2.058 34.018 31.823 0.228 0.000 1.060 60 V HN 1.157 nan 8.190 nan 0.000 0.437 61 I N 1.818 122.454 120.570 0.109 0.000 2.433 61 I HA 0.642 4.814 4.170 0.003 0.000 0.292 61 I C -0.172 175.973 176.117 0.046 0.000 1.001 61 I CA -0.513 60.855 61.300 0.114 0.000 1.119 61 I CB 1.757 39.842 38.000 0.143 0.000 1.289 61 I HN 0.826 nan 8.210 nan 0.000 0.438 62 K N 3.756 124.164 120.400 0.015 0.000 2.371 62 K HA 0.687 5.009 4.320 0.003 0.000 0.251 62 K C -0.550 176.008 176.600 -0.070 0.000 0.934 62 K CA -0.687 55.580 56.287 -0.034 0.000 0.798 62 K CB 2.847 35.316 32.500 -0.051 0.000 1.204 62 K HN 0.727 nan 8.250 nan 0.000 0.427 63 T N -0.819 113.689 114.554 -0.077 0.000 2.893 63 T HA 0.570 4.922 4.350 0.003 0.000 0.291 63 T C -0.879 173.776 174.700 -0.074 0.000 1.028 63 T CA -0.989 61.053 62.100 -0.095 0.000 0.995 63 T CB 1.973 70.788 68.868 -0.088 0.000 1.051 63 T HN 0.514 nan 8.240 nan 0.000 0.470 64 K N 2.194 122.549 120.400 -0.076 0.000 2.588 64 K HA 0.496 4.818 4.320 0.003 0.000 0.250 64 K C -1.625 174.951 176.600 -0.040 0.000 0.972 64 K CA -0.830 55.429 56.287 -0.047 0.000 0.821 64 K CB 1.284 33.763 32.500 -0.034 0.000 1.249 64 K HN 0.560 nan 8.250 nan 0.000 0.442 65 I N 2.829 123.387 120.570 -0.021 0.000 2.377 65 I HA 0.289 4.461 4.170 0.003 0.000 0.293 65 I C -0.626 175.506 176.117 0.025 0.000 0.987 65 I CA -0.540 60.756 61.300 -0.007 0.000 1.185 65 I CB 1.426 39.419 38.000 -0.011 0.000 1.341 65 I HN 0.651 nan 8.210 nan 0.000 0.455 66 D N 4.789 125.228 120.400 0.064 0.000 2.375 66 D HA 0.534 5.176 4.640 0.003 0.000 0.259 66 D C 0.577 176.927 176.300 0.083 0.000 1.235 66 D CA 0.499 54.541 54.000 0.071 0.000 0.924 66 D CB 0.996 41.849 40.800 0.089 0.000 1.143 66 D HN 0.871 nan 8.370 nan 0.000 0.529 67 G N 4.361 113.191 108.800 0.050 0.000 2.543 67 G HA2 -0.359 3.603 3.960 0.003 0.000 0.286 67 G HA3 -0.359 3.603 3.960 0.003 0.000 0.286 67 G C 0.625 175.559 174.900 0.056 0.000 1.153 67 G CA 0.252 45.380 45.100 0.047 0.000 0.968 67 G HN 0.553 nan 8.290 nan 0.000 0.544 68 N N 0.017 118.762 118.700 0.075 0.000 2.276 68 N HA 0.415 5.156 4.740 0.003 0.000 0.212 68 N C -0.437 175.148 175.510 0.127 0.000 1.127 68 N CA 0.116 53.210 53.050 0.073 0.000 0.834 68 N CB 0.427 38.951 38.487 0.062 0.000 1.014 68 N HN 0.457 nan 8.380 nan 0.000 0.491 69 Y N 0.270 120.560 120.300 -0.015 0.000 2.361 69 Y HA 0.643 5.194 4.550 0.003 0.000 0.337 69 Y C -0.176 175.709 175.900 -0.024 0.000 0.965 69 Y CA -0.945 57.144 58.100 -0.019 0.000 1.091 69 Y CB 1.476 39.926 38.460 -0.017 0.000 1.182 69 Y HN -0.081 nan 8.280 nan 0.000 0.450 70 G N 5.679 114.184 108.800 -0.492 0.000 2.612 70 G HA2 0.660 4.622 3.960 0.003 0.000 0.298 70 G HA3 0.660 4.622 3.960 0.003 0.000 0.298 70 G C -2.095 172.525 174.900 -0.468 0.000 1.336 70 G CA -0.678 44.223 45.100 -0.332 0.000 0.953 70 G HN 0.469 nan 8.290 nan 0.000 0.482 71 I N 1.230 121.635 120.570 -0.275 0.000 2.608 71 I HA 0.534 4.706 4.170 0.003 0.000 0.295 71 I C -0.759 175.227 176.117 -0.219 0.000 1.049 71 I CA -0.839 60.319 61.300 -0.237 0.000 1.063 71 I CB 1.987 39.920 38.000 -0.112 0.000 1.248 71 I HN 0.459 nan 8.210 nan 0.000 0.424 72 I N 6.449 126.845 120.570 -0.290 0.000 2.465 72 I HA 0.542 4.714 4.170 0.003 0.000 0.291 72 I C -1.804 174.141 176.117 -0.288 0.000 1.014 72 I CA -0.688 60.374 61.300 -0.397 0.000 1.093 72 I CB 2.312 39.868 38.000 -0.738 0.000 1.267 72 I HN 0.469 nan 8.210 nan 0.000 0.431 73 L N 7.164 128.332 121.223 -0.091 0.000 2.388 73 L HA 0.574 4.916 4.340 0.003 0.000 0.264 73 L C -1.282 175.724 176.870 0.227 0.000 0.998 73 L CA -0.093 54.809 54.840 0.103 0.000 0.817 73 L CB 2.003 44.059 42.059 -0.005 0.000 1.338 73 L HN 0.674 nan 8.230 nan 0.000 0.414 74 E N 3.231 123.589 120.200 0.263 0.000 2.191 74 E HA 0.638 4.990 4.350 0.003 0.000 0.263 74 E C -1.961 174.711 176.600 0.121 0.000 0.881 74 E CA -0.693 55.820 56.400 0.189 0.000 0.757 74 E CB 1.815 31.590 29.700 0.124 0.000 1.147 74 E HN 0.514 nan 8.360 nan 0.000 0.414 75 V N 4.477 124.474 119.914 0.138 0.000 2.444 75 V HA 0.366 4.488 4.120 0.003 0.000 0.294 75 V C -0.460 175.817 176.094 0.306 0.000 1.022 75 V CA -0.902 61.502 62.300 0.174 0.000 0.850 75 V CB 1.609 33.474 31.823 0.071 0.000 0.992 75 V HN 0.713 nan 8.190 nan 0.000 0.426 76 N N 2.594 121.443 118.700 0.250 0.000 2.477 76 N HA 0.858 5.600 4.740 0.003 0.000 0.284 76 N C -0.537 175.089 175.510 0.193 0.000 1.182 76 N CA -0.468 52.698 53.050 0.193 0.000 0.949 76 N CB 1.924 40.468 38.487 0.095 0.000 1.204 76 N HN 0.939 nan 8.380 nan 0.000 0.526 77 C N -1.769 117.547 119.300 0.027 0.000 3.314 77 C HA 0.374 4.836 4.460 0.003 0.000 0.344 77 C C 0.820 175.764 174.990 -0.076 0.000 1.461 77 C CA -0.552 58.425 59.018 -0.067 0.000 1.249 77 C CB 0.946 28.493 27.740 -0.320 0.000 1.632 77 C HN 0.754 nan 8.230 nan 0.000 0.452 78 Q N 0.713 120.469 119.800 -0.073 0.000 2.089 78 Q HA 0.164 4.506 4.340 0.003 0.000 0.195 78 Q C 0.912 176.881 176.000 -0.051 0.000 0.963 78 Q CA 1.765 57.541 55.803 -0.045 0.000 0.834 78 Q CB 0.091 28.816 28.738 -0.021 0.000 0.906 78 Q HN 0.950 nan 8.270 nan 0.000 0.452 79 T N -1.453 113.066 114.554 -0.059 0.000 2.932 79 T HA 0.144 4.496 4.350 0.003 0.000 0.289 79 T C 0.273 174.902 174.700 -0.119 0.000 1.039 79 T CA -0.615 61.463 62.100 -0.037 0.000 1.024 79 T CB 1.599 70.536 68.868 0.115 0.000 1.090 79 T HN 0.097 nan 8.240 nan 0.000 0.496 80 D N 0.571 120.857 120.400 -0.191 0.000 2.348 80 D HA -0.051 4.591 4.640 0.003 0.000 0.216 80 D C 1.176 177.335 176.300 -0.236 0.000 0.970 80 D CA 0.436 54.287 54.000 -0.248 0.000 0.889 80 D CB -0.481 40.155 40.800 -0.272 0.000 0.912 80 D HN 0.492 nan 8.370 nan 0.000 0.524 81 F N 0.836 120.719 119.950 -0.112 0.000 2.146 81 F HA -0.085 4.443 4.527 0.002 0.000 0.298 81 F C 2.582 178.315 175.800 -0.111 0.000 1.096 81 F CA 0.715 58.661 58.000 -0.090 0.000 1.275 81 F CB -0.454 38.502 39.000 -0.073 0.000 1.008 81 F HN -0.099 nan 8.300 nan 0.000 0.480 82 V N -0.461 119.460 119.914 0.013 0.000 2.591 82 V HA -0.172 3.949 4.120 0.003 0.000 0.249 82 V C 2.491 178.375 176.094 -0.351 0.000 1.053 82 V CA 1.374 63.596 62.300 -0.130 0.000 1.068 82 V CB -1.178 30.533 31.823 -0.187 0.000 0.689 82 V HN 0.326 nan 8.190 nan 0.000 0.462 83 A N -0.051 122.488 122.820 -0.468 0.000 2.019 83 A HA -0.221 4.101 4.320 0.003 0.000 0.219 83 A C 2.231 179.789 177.584 -0.043 0.000 1.164 83 A CA 1.787 53.522 52.037 -0.505 0.000 0.644 83 A CB -0.319 18.501 19.000 -0.300 0.000 0.805 83 A HN 0.576 nan 8.150 nan 0.000 0.449 84 K N -0.410 119.976 120.400 -0.025 0.000 2.314 84 K HA 0.025 4.347 4.320 0.003 0.000 0.198 84 K C 0.147 176.805 176.600 0.096 0.000 1.045 84 K CA 0.266 56.581 56.287 0.046 0.000 0.988 84 K CB -0.013 32.502 32.500 0.026 0.000 0.783 84 K HN 0.524 nan 8.250 nan 0.000 0.484 85 D N 0.268 120.731 120.400 0.104 0.000 2.488 85 D HA -0.009 4.633 4.640 0.003 0.000 0.238 85 D C 0.965 177.364 176.300 0.165 0.000 1.138 85 D CA 0.114 54.188 54.000 0.125 0.000 0.873 85 D CB 1.095 41.962 40.800 0.112 0.000 1.183 85 D HN 0.160 nan 8.370 nan 0.000 0.458 86 A N 3.300 126.189 122.820 0.115 0.000 1.940 86 A HA -0.068 4.253 4.320 0.003 0.000 0.219 86 A C 2.112 179.764 177.584 0.114 0.000 1.176 86 A CA 1.799 53.895 52.037 0.100 0.000 0.631 86 A CB -1.087 17.954 19.000 0.068 0.000 0.814 86 A HN 0.708 nan 8.150 nan 0.000 0.446 87 G N -1.351 107.522 108.800 0.122 0.000 2.418 87 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 87 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 87 G C 1.466 176.467 174.900 0.168 0.000 1.158 87 G CA 1.169 46.342 45.100 0.123 0.000 0.771 87 G HN 0.511 nan 8.290 nan 0.000 0.545 88 F N 1.003 120.988 119.950 0.060 0.000 2.098 88 F HA -0.008 4.520 4.527 0.002 0.000 0.294 88 F C 2.917 178.789 175.800 0.119 0.000 1.107 88 F CA 1.659 59.708 58.000 0.082 0.000 1.234 88 F CB -0.127 38.903 39.000 0.049 0.000 1.002 88 F HN 0.034 nan 8.300 nan 0.000 0.472 89 Q N 0.748 120.653 119.800 0.174 0.000 2.077 89 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 89 Q C 2.493 178.467 176.000 -0.043 0.000 0.989 89 Q CA 1.770 57.601 55.803 0.047 0.000 0.853 89 Q CB -1.158 27.645 28.738 0.108 0.000 0.907 89 Q HN 0.566 nan 8.270 nan 0.000 0.418 90 A N 0.202 123.030 122.820 0.013 0.000 1.877 90 A HA -0.190 4.132 4.320 0.003 0.000 0.216 90 A C 1.967 179.534 177.584 -0.028 0.000 1.186 90 A CA 1.416 53.457 52.037 0.006 0.000 0.620 90 A CB -0.897 18.133 19.000 0.051 0.000 0.822 90 A HN 0.383 nan 8.150 nan 0.000 0.443 91 F N 0.979 120.824 119.950 -0.176 0.000 2.102 91 F HA -0.068 4.461 4.527 0.002 0.000 0.298 91 F C 2.524 178.102 175.800 -0.370 0.000 1.105 91 F CA 1.295 59.153 58.000 -0.237 0.000 1.239 91 F CB -0.478 38.381 39.000 -0.235 0.000 0.991 91 F HN 0.247 nan 8.300 nan 0.000 0.474 92 A N -0.001 122.577 122.820 -0.403 0.000 1.902 92 A HA -0.204 4.118 4.320 0.003 0.000 0.217 92 A C 2.012 179.366 177.584 -0.383 0.000 1.181 92 A CA 2.032 53.785 52.037 -0.474 0.000 0.623 92 A CB -1.046 17.680 19.000 -0.456 0.000 0.818 92 A HN 0.462 nan 8.150 nan 0.000 0.443 93 D N -0.682 119.560 120.400 -0.264 0.000 2.144 93 D HA -0.125 4.517 4.640 0.003 0.000 0.200 93 D C 1.896 178.071 176.300 -0.208 0.000 0.978 93 D CA 1.413 55.303 54.000 -0.183 0.000 0.833 93 D CB -0.191 40.545 40.800 -0.106 0.000 0.961 93 D HN 0.585 nan 8.370 nan 0.000 0.470 94 K N 0.724 120.964 120.400 -0.267 0.000 2.097 94 K HA -0.080 4.242 4.320 0.003 0.000 0.205 94 K C 1.975 178.358 176.600 -0.362 0.000 1.050 94 K CA 0.617 56.769 56.287 -0.225 0.000 0.938 94 K CB 0.148 32.553 32.500 -0.160 0.000 0.718 94 K HN -0.091 nan 8.250 nan 0.000 0.442 95 V N 1.873 121.312 119.914 -0.792 0.000 2.358 95 V HA -0.249 3.873 4.120 0.003 0.000 0.246 95 V C 2.316 178.191 176.094 -0.364 0.000 1.047 95 V CA 1.400 63.129 62.300 -0.952 0.000 1.035 95 V CB -0.372 30.765 31.823 -1.144 0.000 0.658 95 V HN 0.397 nan 8.190 nan 0.000 0.452 96 L N -0.041 121.013 121.223 -0.281 0.000 1.976 96 L HA -0.211 4.131 4.340 0.003 0.000 0.209 96 L C 2.490 179.317 176.870 -0.072 0.000 1.071 96 L CA 2.244 56.997 54.840 -0.144 0.000 0.746 96 L CB -0.639 41.341 42.059 -0.131 0.000 0.890 96 L HN 0.374 nan 8.230 nan 0.000 0.432 97 D N 0.060 120.419 120.400 -0.068 0.000 2.116 97 D HA -0.200 4.442 4.640 0.003 0.000 0.193 97 D C 2.109 178.421 176.300 0.019 0.000 0.998 97 D CA 1.568 55.558 54.000 -0.017 0.000 0.836 97 D CB -0.101 40.688 40.800 -0.017 0.000 0.951 97 D HN 0.440 nan 8.370 nan 0.000 0.449 98 A N 1.008 123.857 122.820 0.048 0.000 1.902 98 A HA -0.029 4.293 4.320 0.003 0.000 0.217 98 A C 2.340 179.975 177.584 0.085 0.000 1.181 98 A CA 2.313 54.413 52.037 0.103 0.000 0.623 98 A CB -0.803 18.358 19.000 0.269 0.000 0.818 98 A HN 0.239 nan 8.150 nan 0.000 0.443 99 A N -0.543 122.318 122.820 0.069 0.000 1.883 99 A HA -0.054 4.268 4.320 0.003 0.000 0.217 99 A C 2.259 179.915 177.584 0.120 0.000 1.186 99 A CA 2.046 54.129 52.037 0.077 0.000 0.624 99 A CB -0.971 18.049 19.000 0.033 0.000 0.822 99 A HN 0.413 nan 8.150 nan 0.000 0.444 100 V N -0.357 119.622 119.914 0.109 0.000 2.323 100 V HA -0.170 3.952 4.120 0.003 0.000 0.244 100 V C 3.067 179.211 176.094 0.084 0.000 1.041 100 V CA 1.775 64.183 62.300 0.180 0.000 1.025 100 V CB -1.316 30.582 31.823 0.125 0.000 0.656 100 V HN 0.621 nan 8.190 nan 0.000 0.451 101 A N 0.581 123.423 122.820 0.037 0.000 1.892 101 A HA -0.145 4.177 4.320 0.003 0.000 0.218 101 A C 2.181 179.743 177.584 -0.037 0.000 1.188 101 A CA 2.164 54.198 52.037 -0.005 0.000 0.631 101 A CB -1.036 17.967 19.000 0.005 0.000 0.822 101 A HN 0.592 nan 8.150 nan 0.000 0.447 102 G N -2.017 106.776 108.800 -0.012 0.000 3.189 102 G HA2 0.309 4.271 3.960 0.003 0.000 0.225 102 G HA3 0.309 4.271 3.960 0.003 0.000 0.225 102 G C 0.238 175.113 174.900 -0.041 0.000 1.159 102 G CA 0.246 45.329 45.100 -0.028 0.000 0.763 102 G HN 0.280 nan 8.290 nan 0.000 0.549 103 K N 0.096 120.461 120.400 -0.057 0.000 3.148 103 K HA -0.185 4.137 4.320 0.003 0.000 0.267 103 K C -0.056 176.606 176.600 0.102 0.000 0.996 103 K CA 0.573 56.837 56.287 -0.039 0.000 0.737 103 K CB -2.344 30.006 32.500 -0.250 0.000 1.308 103 K HN 0.500 nan 8.250 nan 0.000 0.470 104 I N 1.186 121.829 120.570 0.122 0.000 2.297 104 I HA 0.071 4.242 4.170 0.003 0.000 0.291 104 I C 1.580 177.762 176.117 0.109 0.000 1.033 104 I CA -0.131 61.228 61.300 0.099 0.000 1.253 104 I CB 0.994 39.045 38.000 0.085 0.000 1.396 104 I HN 0.236 nan 8.210 nan 0.000 0.476 105 T N -0.845 113.768 114.554 0.097 0.000 3.044 105 T HA 0.098 4.450 4.350 0.003 0.000 0.260 105 T C 0.251 174.993 174.700 0.069 0.000 1.019 105 T CA -0.322 61.826 62.100 0.080 0.000 0.921 105 T CB -0.025 68.889 68.868 0.077 0.000 1.053 105 T HN 0.411 nan 8.240 nan 0.000 0.533 106 D N 2.301 122.740 120.400 0.065 0.000 2.412 106 D HA 0.296 4.938 4.640 0.003 0.000 0.224 106 D C 1.596 177.934 176.300 0.063 0.000 1.093 106 D CA -0.690 53.344 54.000 0.057 0.000 0.850 106 D CB 1.670 42.498 40.800 0.047 0.000 1.046 106 D HN 0.036 nan 8.370 nan 0.000 0.507 107 V N 2.668 122.621 119.914 0.065 0.000 2.469 107 V HA -0.198 3.924 4.120 0.003 0.000 0.251 107 V C 1.895 178.032 176.094 0.071 0.000 1.064 107 V CA 1.229 63.572 62.300 0.070 0.000 1.066 107 V CB -0.624 31.237 31.823 0.064 0.000 0.667 107 V HN 0.454 nan 8.190 nan 0.000 0.461 108 E N 1.056 121.291 120.200 0.058 0.000 2.058 108 E HA -0.148 4.204 4.350 0.003 0.000 0.194 108 E C 2.408 179.043 176.600 0.059 0.000 0.997 108 E CA 1.680 58.113 56.400 0.054 0.000 0.801 108 E CB -0.631 29.093 29.700 0.040 0.000 0.746 108 E HN 0.607 nan 8.360 nan 0.000 0.450 109 V N 1.488 121.435 119.914 0.056 0.000 2.358 109 V HA -0.204 3.918 4.120 0.003 0.000 0.246 109 V C 2.455 178.594 176.094 0.075 0.000 1.047 109 V CA 1.206 63.536 62.300 0.051 0.000 1.035 109 V CB -0.505 31.343 31.823 0.041 0.000 0.658 109 V HN 0.124 nan 8.190 nan 0.000 0.452 110 L N 0.039 121.326 121.223 0.106 0.000 2.083 110 L HA -0.143 4.199 4.340 0.003 0.000 0.209 110 L C 2.361 179.377 176.870 0.243 0.000 1.083 110 L CA 1.923 56.871 54.840 0.181 0.000 0.752 110 L CB -0.697 41.450 42.059 0.145 0.000 0.899 110 L HN 0.228 nan 8.230 nan 0.000 0.433 111 K N -0.999 119.502 120.400 0.168 0.000 2.001 111 K HA -0.100 4.222 4.320 0.003 0.000 0.208 111 K C 2.108 178.805 176.600 0.163 0.000 1.048 111 K CA 1.306 57.699 56.287 0.177 0.000 0.932 111 K CB -0.412 32.160 32.500 0.119 0.000 0.715 111 K HN 0.421 nan 8.250 nan 0.000 0.437 112 A N 1.504 124.384 122.820 0.100 0.000 1.892 112 A HA -0.309 4.013 4.320 0.003 0.000 0.218 112 A C 2.156 179.754 177.584 0.023 0.000 1.188 112 A CA 1.937 54.008 52.037 0.057 0.000 0.631 112 A CB -0.728 18.292 19.000 0.033 0.000 0.822 112 A HN 0.438 nan 8.150 nan 0.000 0.447 113 Q N -1.832 117.963 119.800 -0.009 0.000 2.124 113 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 113 Q C 1.135 176.942 176.000 -0.322 0.000 0.977 113 Q CA 1.768 57.460 55.803 -0.186 0.000 0.850 113 Q CB -0.150 28.434 28.738 -0.256 0.000 0.901 113 Q HN 0.653 nan 8.270 nan 0.000 0.429 114 F N 0.002 119.988 119.950 0.060 0.000 2.727 114 F HA 0.142 4.670 4.527 0.002 0.000 0.302 114 F C 1.749 177.656 175.800 0.178 0.000 1.097 114 F CA 0.092 58.169 58.000 0.128 0.000 1.330 114 F CB 0.274 39.349 39.000 0.125 0.000 1.084 114 F HN 0.122 nan 8.300 nan 0.000 0.578 115 E N 1.372 121.700 120.200 0.214 0.000 2.065 115 E HA -0.253 4.099 4.350 0.003 0.000 0.201 115 E C 1.896 178.570 176.600 0.122 0.000 1.016 115 E CA 1.968 58.460 56.400 0.154 0.000 0.818 115 E CB -0.114 29.640 29.700 0.091 0.000 0.749 115 E HN 0.461 nan 8.360 nan 0.000 0.453 116 E N -0.198 120.057 120.200 0.092 0.000 2.077 116 E HA -0.187 4.165 4.350 0.003 0.000 0.193 116 E C 2.193 178.850 176.600 0.094 0.000 0.989 116 E CA 1.053 57.494 56.400 0.069 0.000 0.800 116 E CB -0.100 29.624 29.700 0.039 0.000 0.746 116 E HN 0.400 nan 8.360 nan 0.000 0.452 117 E N 0.452 120.756 120.200 0.173 0.000 2.072 117 E HA -0.180 4.172 4.350 0.003 0.000 0.191 117 E C 2.209 178.869 176.600 0.100 0.000 0.985 117 E CA 0.501 57.038 56.400 0.228 0.000 0.801 117 E CB -0.006 29.988 29.700 0.490 0.000 0.750 117 E HN 0.079 nan 8.360 nan 0.000 0.452 118 R N 0.686 121.248 120.500 0.102 0.000 2.083 118 R HA -0.162 4.180 4.340 0.003 0.000 0.237 118 R C 2.306 178.526 176.300 -0.134 0.000 1.137 118 R CA 1.429 57.399 56.100 -0.216 0.000 0.951 118 R CB -0.303 30.003 30.300 0.010 0.000 0.851 118 R HN 0.033 nan 8.270 nan 0.000 0.434 119 V N 1.054 120.955 119.914 -0.023 0.000 2.332 119 V HA -0.277 3.845 4.120 0.003 0.000 0.248 119 V C 2.493 178.573 176.094 -0.023 0.000 1.055 119 V CA 2.050 64.341 62.300 -0.014 0.000 1.038 119 V CB -0.741 31.090 31.823 0.014 0.000 0.651 119 V HN 0.587 nan 8.190 nan 0.000 0.450 120 A N -0.589 122.223 122.820 -0.013 0.000 1.898 120 A HA -0.165 4.157 4.320 0.003 0.000 0.216 120 A C 2.134 179.700 177.584 -0.029 0.000 1.181 120 A CA 1.938 53.971 52.037 -0.007 0.000 0.620 120 A CB -0.522 18.489 19.000 0.018 0.000 0.819 120 A HN 0.445 nan 8.150 nan 0.000 0.442 121 L N -0.052 121.125 121.223 -0.077 0.000 2.027 121 L HA -0.094 4.248 4.340 0.003 0.000 0.206 121 L C 2.402 179.224 176.870 -0.080 0.000 1.074 121 L CA 1.874 56.650 54.840 -0.106 0.000 0.745 121 L CB -0.537 41.358 42.059 -0.273 0.000 0.898 121 L HN 0.152 nan 8.230 nan 0.000 0.433 122 V N 0.120 119.978 119.914 -0.093 0.000 2.343 122 V HA -0.295 3.827 4.120 0.003 0.000 0.247 122 V C 2.798 178.875 176.094 -0.029 0.000 1.051 122 V CA 1.566 63.834 62.300 -0.053 0.000 1.036 122 V CB -1.399 30.396 31.823 -0.047 0.000 0.654 122 V HN 0.606 nan 8.190 nan 0.000 0.451 123 A N -0.466 122.339 122.820 -0.024 0.000 1.978 123 A HA -0.242 4.080 4.320 0.003 0.000 0.220 123 A C 2.323 179.901 177.584 -0.010 0.000 1.170 123 A CA 1.986 54.016 52.037 -0.013 0.000 0.636 123 A CB -0.348 18.647 19.000 -0.008 0.000 0.810 123 A HN 0.568 nan 8.150 nan 0.000 0.448 124 K N -0.795 119.599 120.400 -0.011 0.000 2.021 124 K HA 0.139 4.461 4.320 0.003 0.000 0.205 124 K C 1.806 178.403 176.600 -0.005 0.000 1.047 124 K CA 1.237 57.521 56.287 -0.005 0.000 0.943 124 K CB -0.232 32.268 32.500 0.001 0.000 0.725 124 K HN 0.468 nan 8.250 nan 0.000 0.439 125 I N 0.363 120.929 120.570 -0.006 0.000 2.439 125 I HA -0.088 4.084 4.170 0.003 0.000 0.251 125 I C 0.936 177.046 176.117 -0.012 0.000 1.139 125 I CA 0.846 62.143 61.300 -0.005 0.000 1.438 125 I CB -0.188 37.816 38.000 0.006 0.000 1.085 125 I HN 0.446 nan 8.210 nan 0.000 0.427 126 G N 2.110 110.902 108.800 -0.013 0.000 2.256 126 G HA2 -0.235 3.727 3.960 0.003 0.000 0.272 126 G HA3 -0.235 3.727 3.960 0.003 0.000 0.272 126 G C -0.127 174.766 174.900 -0.012 0.000 1.076 126 G CA -0.054 45.038 45.100 -0.012 0.000 0.882 126 G HN 0.486 nan 8.290 nan 0.000 0.497 127 E N -0.949 119.244 120.200 -0.013 0.000 2.366 127 E HA 0.285 4.637 4.350 0.003 0.000 0.278 127 E C -0.628 175.967 176.600 -0.009 0.000 0.923 127 E CA -1.143 55.249 56.400 -0.013 0.000 0.761 127 E CB 1.245 30.931 29.700 -0.024 0.000 1.231 127 E HN 0.117 nan 8.360 nan 0.000 0.443 128 N N 1.970 120.668 118.700 -0.003 0.000 2.497 128 N HA 0.210 4.952 4.740 0.003 0.000 0.268 128 N C -1.202 174.320 175.510 0.019 0.000 1.171 128 N CA 0.459 53.512 53.050 0.006 0.000 0.948 128 N CB 0.349 38.842 38.487 0.010 0.000 1.069 128 N HN 0.395 nan 8.380 nan 0.000 0.460 129 I N 2.317 122.903 120.570 0.027 0.000 2.545 129 I HA 0.342 4.514 4.170 0.003 0.000 0.292 129 I C -0.608 175.553 176.117 0.075 0.000 1.040 129 I CA -0.815 60.530 61.300 0.074 0.000 1.068 129 I CB 1.878 39.887 38.000 0.016 0.000 1.251 129 I HN 0.543 nan 8.210 nan 0.000 0.424 130 N N 5.942 124.719 118.700 0.129 0.000 2.425 130 N HA 0.442 5.184 4.740 0.003 0.000 0.289 130 N C -1.319 174.278 175.510 0.145 0.000 1.074 130 N CA -0.468 52.653 53.050 0.118 0.000 0.905 130 N CB 1.703 40.238 38.487 0.080 0.000 1.586 130 N HN 0.445 nan 8.380 nan 0.000 0.490 131 I N 3.674 124.336 120.570 0.154 0.000 2.389 131 I HA 0.151 4.323 4.170 0.003 0.000 0.295 131 I C 1.759 177.927 176.117 0.086 0.000 1.117 131 I CA -0.123 61.249 61.300 0.120 0.000 1.317 131 I CB 0.561 38.626 38.000 0.109 0.000 1.431 131 I HN 0.564 nan 8.210 nan 0.000 0.521 132 R N 6.530 127.072 120.500 0.070 0.000 2.055 132 R HA 0.092 4.434 4.340 0.003 0.000 0.226 132 R C 0.310 176.622 176.300 0.021 0.000 1.135 132 R CA 0.991 57.112 56.100 0.035 0.000 0.959 132 R CB 0.393 30.698 30.300 0.009 0.000 0.854 132 R HN 0.673 nan 8.270 nan 0.000 0.431 133 R N -1.477 119.047 120.500 0.040 0.000 2.734 133 R HA 0.561 4.903 4.340 0.003 0.000 0.271 133 R C -1.702 174.731 176.300 0.222 0.000 1.021 133 R CA -0.936 55.207 56.100 0.071 0.000 0.893 133 R CB 1.818 32.072 30.300 -0.077 0.000 1.244 133 R HN -0.025 nan 8.270 nan 0.000 0.464 134 V N -0.241 119.818 119.914 0.241 0.000 3.048 134 V HA 0.895 5.017 4.120 0.003 0.000 0.303 134 V C -1.634 174.563 176.094 0.172 0.000 1.214 134 V CA -0.041 62.384 62.300 0.208 0.000 0.984 134 V CB 2.059 33.940 31.823 0.096 0.000 1.054 134 V HN 1.231 nan 8.190 nan 0.000 0.430 135 A N 4.104 126.949 122.820 0.041 0.000 2.606 135 A HA 1.053 5.375 4.320 0.003 0.000 0.293 135 A C -0.813 176.677 177.584 -0.156 0.000 1.082 135 A CA -0.110 51.914 52.037 -0.022 0.000 0.685 135 A CB 1.784 20.802 19.000 0.030 0.000 1.284 135 A HN 2.292 nan 8.150 nan 0.000 0.408 136 A N -0.000 122.721 122.820 -0.165 0.000 2.384 136 A HA 0.886 5.208 4.320 0.003 0.000 0.312 136 A C -1.465 175.958 177.584 -0.268 0.000 1.113 136 A CA -0.510 51.334 52.037 -0.322 0.000 0.779 136 A CB 1.474 20.208 19.000 -0.444 0.000 1.307 136 A HN 1.861 nan 8.150 nan 0.000 0.436 137 L N 0.495 121.524 121.223 -0.324 0.000 2.436 137 L HA 0.604 4.946 4.340 0.003 0.000 0.268 137 L C -0.711 176.045 176.870 -0.190 0.000 0.974 137 L CA 0.084 54.804 54.840 -0.200 0.000 0.826 137 L CB 2.049 44.016 42.059 -0.153 0.000 1.291 137 L HN 0.845 nan 8.230 nan 0.000 0.406 138 E N 2.696 122.841 120.200 -0.092 0.000 2.256 138 E HA 0.864 5.215 4.350 0.003 0.000 0.267 138 E C -0.732 175.860 176.600 -0.012 0.000 0.892 138 E CA -0.950 55.436 56.400 -0.024 0.000 0.775 138 E CB 2.322 32.048 29.700 0.043 0.000 1.207 138 E HN 0.827 nan 8.360 nan 0.000 0.420 139 G N 1.164 109.967 108.800 0.005 0.000 2.451 139 G HA2 0.084 4.046 3.960 0.003 0.000 0.292 139 G HA3 0.084 4.046 3.960 0.003 0.000 0.292 139 G C -0.568 174.339 174.900 0.010 0.000 1.427 139 G CA -0.597 44.505 45.100 0.004 0.000 0.792 139 G HN 0.397 nan 8.290 nan 0.000 0.498 140 D N -1.061 119.344 120.400 0.008 0.000 2.078 140 D HA 0.007 4.649 4.640 0.003 0.000 0.193 140 D C 1.306 177.610 176.300 0.006 0.000 0.990 140 D CA 1.559 55.564 54.000 0.008 0.000 0.827 140 D CB 0.039 40.842 40.800 0.005 0.000 0.975 140 D HN 0.261 nan 8.370 nan 0.000 0.451 141 V N 1.497 121.413 119.914 0.002 0.000 2.384 141 V HA 0.352 4.473 4.120 0.003 0.000 0.287 141 V C -0.127 175.966 176.094 -0.002 0.000 1.020 141 V CA -0.640 61.659 62.300 -0.002 0.000 0.850 141 V CB 2.058 33.876 31.823 -0.008 0.000 0.987 141 V HN 0.027 nan 8.190 nan 0.000 0.436 142 L N 3.975 125.196 121.223 -0.002 0.000 2.346 142 L HA 0.909 5.250 4.340 0.003 0.000 0.276 142 L C 0.443 177.312 176.870 -0.002 0.000 1.006 142 L CA -0.229 54.608 54.840 -0.005 0.000 0.817 142 L CB 2.116 44.167 42.059 -0.013 0.000 1.272 142 L HN 0.814 nan 8.230 nan 0.000 0.421 143 G N 0.868 109.671 108.800 0.005 0.000 2.619 143 G HA2 0.679 4.641 3.960 0.003 0.000 0.296 143 G HA3 0.679 4.641 3.960 0.003 0.000 0.296 143 G C -1.251 173.668 174.900 0.032 0.000 1.334 143 G CA -0.330 44.780 45.100 0.017 0.000 0.934 143 G HN 0.572 nan 8.290 nan 0.000 0.476 144 S N -0.877 114.853 115.700 0.050 0.000 2.627 144 S HA 0.824 5.296 4.470 0.003 0.000 0.283 144 S C -1.607 173.084 174.600 0.152 0.000 1.127 144 S CA -0.902 57.338 58.200 0.066 0.000 0.863 144 S CB 2.257 65.464 63.200 0.011 0.000 1.121 144 S HN 1.404 nan 8.310 nan 0.000 0.479 145 Y N 0.493 120.802 120.300 0.016 0.000 2.399 145 Y HA 0.474 5.026 4.550 0.004 0.000 0.327 145 Y C -1.685 174.240 175.900 0.042 0.000 1.111 145 Y CA -0.428 57.695 58.100 0.037 0.000 1.047 145 Y CB 1.671 40.167 38.460 0.060 0.000 1.259 145 Y HN 0.758 nan 8.280 nan 0.000 0.434 146 Q N 4.600 123.981 119.800 -0.698 0.000 2.322 146 Q HA 0.188 4.530 4.340 0.003 0.000 0.265 146 Q C -1.367 174.167 176.000 -0.775 0.000 0.985 146 Q CA -0.673 54.831 55.803 -0.498 0.000 0.849 146 Q CB 1.594 30.164 28.738 -0.279 0.000 1.274 146 Q HN 0.844 nan 8.270 nan 0.000 0.449 147 H N 1.470 120.274 119.070 -0.443 0.000 2.702 147 H HA 0.416 4.975 4.556 0.004 0.000 0.252 147 H C 0.648 175.907 175.328 -0.115 0.000 1.493 147 H CA 1.123 57.041 56.048 -0.218 0.000 1.273 147 H CB -0.168 29.638 29.762 0.073 0.000 1.537 147 H HN 0.957 nan 8.280 nan 0.000 0.547 148 G N 1.947 110.572 108.800 -0.291 0.000 2.569 148 G HA2 -0.283 3.679 3.960 0.003 0.000 0.259 148 G HA3 -0.283 3.679 3.960 0.003 0.000 0.259 148 G C 0.821 175.667 174.900 -0.091 0.000 1.263 148 G CA 0.031 45.028 45.100 -0.171 0.000 0.928 148 G HN 0.896 nan 8.290 nan 0.000 0.572 149 A N -1.016 121.780 122.820 -0.040 0.000 2.275 149 A HA 0.461 4.783 4.320 0.003 0.000 0.212 149 A C 2.202 179.805 177.584 0.032 0.000 1.201 149 A CA 1.622 53.660 52.037 0.002 0.000 0.843 149 A CB -0.066 18.950 19.000 0.026 0.000 0.873 149 A HN 0.537 nan 8.150 nan 0.000 0.492 150 R N 0.074 120.593 120.500 0.033 0.000 2.075 150 R HA 0.263 4.605 4.340 0.003 0.000 0.226 150 R C 0.153 176.507 176.300 0.090 0.000 1.114 150 R CA 1.120 57.257 56.100 0.062 0.000 0.972 150 R CB -0.183 30.162 30.300 0.075 0.000 0.869 150 R HN 0.510 nan 8.270 nan 0.000 0.437 151 I N -0.952 119.683 120.570 0.109 0.000 2.647 151 I HA 0.510 4.682 4.170 0.003 0.000 0.295 151 I C -0.166 176.012 176.117 0.100 0.000 1.078 151 I CA -1.014 60.364 61.300 0.130 0.000 1.048 151 I CB 2.454 40.550 38.000 0.160 0.000 1.239 151 I HN 0.072 nan 8.210 nan 0.000 0.421 152 G N 3.414 112.282 108.800 0.113 0.000 2.638 152 G HA2 0.662 4.624 3.960 0.003 0.000 0.302 152 G HA3 0.662 4.624 3.960 0.003 0.000 0.302 152 G C -1.941 173.003 174.900 0.075 0.000 1.365 152 G CA -0.677 44.456 45.100 0.057 0.000 0.987 152 G HN 0.490 nan 8.290 nan 0.000 0.495 153 V N 2.533 122.492 119.914 0.074 0.000 2.851 153 V HA 0.728 4.850 4.120 0.003 0.000 0.307 153 V C -1.446 174.680 176.094 0.055 0.000 1.129 153 V CA -0.884 61.465 62.300 0.082 0.000 0.932 153 V CB 1.770 33.681 31.823 0.147 0.000 1.024 153 V HN 0.697 nan 8.190 nan 0.000 0.426 154 L N 6.238 127.474 121.223 0.022 0.000 2.322 154 L HA 0.765 5.107 4.340 0.003 0.000 0.281 154 L C -0.878 176.036 176.870 0.074 0.000 1.014 154 L CA -0.878 53.965 54.840 0.005 0.000 0.815 154 L CB 1.996 44.006 42.059 -0.082 0.000 1.247 154 L HN 0.490 nan 8.230 nan 0.000 0.421 155 V N 2.393 122.347 119.914 0.067 0.000 2.531 155 V HA 0.654 4.776 4.120 0.003 0.000 0.301 155 V C -0.114 176.010 176.094 0.049 0.000 1.034 155 V CA -0.547 61.810 62.300 0.096 0.000 0.865 155 V CB 1.795 33.670 31.823 0.086 0.000 0.995 155 V HN 0.833 nan 8.190 nan 0.000 0.424 156 A N 3.970 126.821 122.820 0.052 0.000 2.303 156 A HA 0.993 5.315 4.320 0.003 0.000 0.320 156 A C -0.065 177.536 177.584 0.027 0.000 1.192 156 A CA 0.032 52.082 52.037 0.021 0.000 0.821 156 A CB 1.298 20.299 19.000 0.001 0.000 1.188 156 A HN 1.419 nan 8.150 nan 0.000 0.492 157 A N 2.583 125.410 122.820 0.012 0.000 2.564 157 A HA 0.889 5.211 4.320 0.003 0.000 0.288 157 A C -0.751 176.833 177.584 0.000 0.000 1.164 157 A CA -0.739 51.301 52.037 0.006 0.000 0.712 157 A CB 1.384 20.380 19.000 -0.007 0.000 1.303 157 A HN 0.681 nan 8.150 nan 0.000 0.418 158 K N -0.496 119.903 120.400 -0.001 0.000 2.427 158 K HA 0.533 4.855 4.320 0.003 0.000 0.252 158 K C 0.351 176.949 176.600 -0.002 0.000 0.931 158 K CA -0.071 56.216 56.287 -0.001 0.000 0.793 158 K CB 1.871 34.372 32.500 0.003 0.000 1.211 158 K HN 1.879 nan 8.250 nan 0.000 0.426 159 G N 1.058 109.858 108.800 -0.001 0.000 2.225 159 G HA2 -0.262 3.700 3.960 0.003 0.000 0.267 159 G HA3 -0.262 3.700 3.960 0.003 0.000 0.267 159 G C -0.240 174.661 174.900 0.002 0.000 1.024 159 G CA 0.523 45.626 45.100 0.004 0.000 0.784 159 G HN 0.711 nan 8.290 nan 0.000 0.507 160 A N 0.244 123.054 122.820 -0.015 0.000 2.343 160 A HA 0.690 5.012 4.320 0.003 0.000 0.316 160 A C 0.211 177.767 177.584 -0.046 0.000 1.104 160 A CA 0.026 52.038 52.037 -0.043 0.000 0.768 160 A CB 1.150 20.110 19.000 -0.066 0.000 1.213 160 A HN 0.555 nan 8.150 nan 0.000 0.456 161 D N 1.380 121.744 120.400 -0.060 0.000 2.411 161 D HA 0.021 4.663 4.640 0.003 0.000 0.251 161 D C 0.735 176.987 176.300 -0.081 0.000 1.201 161 D CA -0.258 53.709 54.000 -0.055 0.000 0.996 161 D CB 0.776 41.551 40.800 -0.042 0.000 1.101 161 D HN 0.694 nan 8.370 nan 0.000 0.504 162 E N -0.019 120.141 120.200 -0.065 0.000 2.070 162 E HA -0.296 4.056 4.350 0.003 0.000 0.197 162 E C 1.703 178.230 176.600 -0.121 0.000 1.004 162 E CA 1.346 57.705 56.400 -0.068 0.000 0.805 162 E CB 0.019 29.693 29.700 -0.044 0.000 0.744 162 E HN 0.622 nan 8.360 nan 0.000 0.451 163 E N 0.343 120.442 120.200 -0.168 0.000 2.110 163 E HA -0.193 4.158 4.350 0.003 0.000 0.193 163 E C 2.323 178.617 176.600 -0.509 0.000 0.988 163 E CA 0.750 56.951 56.400 -0.331 0.000 0.804 163 E CB -0.066 29.462 29.700 -0.285 0.000 0.745 163 E HN 0.349 nan 8.360 nan 0.000 0.458 164 L N 0.306 121.324 121.223 -0.341 0.000 1.994 164 L HA -0.181 4.161 4.340 0.003 0.000 0.208 164 L C 2.443 179.198 176.870 -0.193 0.000 1.071 164 L CA 1.098 55.743 54.840 -0.324 0.000 0.745 164 L CB -0.235 41.614 42.059 -0.351 0.000 0.892 164 L HN 0.104 nan 8.230 nan 0.000 0.431 165 V N 0.195 120.026 119.914 -0.139 0.000 2.469 165 V HA -0.336 3.786 4.120 0.003 0.000 0.251 165 V C 2.496 178.576 176.094 -0.022 0.000 1.064 165 V CA 2.114 64.376 62.300 -0.064 0.000 1.066 165 V CB -0.696 31.102 31.823 -0.041 0.000 0.667 165 V HN 0.487 nan 8.190 nan 0.000 0.461 166 K N -0.508 119.863 120.400 -0.049 0.000 2.097 166 K HA -0.179 4.143 4.320 0.003 0.000 0.205 166 K C 2.117 178.776 176.600 0.099 0.000 1.050 166 K CA 1.595 57.898 56.287 0.027 0.000 0.938 166 K CB -0.248 32.257 32.500 0.008 0.000 0.718 166 K HN 0.641 nan 8.250 nan 0.000 0.442 167 H N -0.039 119.043 119.070 0.019 0.000 2.389 167 H HA -0.045 4.513 4.556 0.003 0.000 0.299 167 H C 2.130 177.543 175.328 0.142 0.000 1.081 167 H CA 1.302 57.410 56.048 0.100 0.000 1.345 167 H CB 0.100 30.000 29.762 0.228 0.000 1.393 167 H HN 0.169 nan 8.280 nan 0.000 0.520 168 I N 0.622 121.290 120.570 0.164 0.000 2.394 168 I HA -0.197 3.975 4.170 0.003 0.000 0.251 168 I C 2.733 178.889 176.117 0.065 0.000 1.136 168 I CA 0.652 61.998 61.300 0.076 0.000 1.425 168 I CB -0.217 37.761 38.000 -0.037 0.000 1.079 168 I HN 0.279 nan 8.210 nan 0.000 0.425 169 A N 0.767 123.613 122.820 0.044 0.000 1.898 169 A HA -0.186 4.136 4.320 0.003 0.000 0.216 169 A C 2.344 179.878 177.584 -0.083 0.000 1.181 169 A CA 1.412 53.474 52.037 0.041 0.000 0.620 169 A CB -0.489 18.584 19.000 0.123 0.000 0.819 169 A HN 0.292 nan 8.150 nan 0.000 0.442 170 M N -1.728 117.696 119.600 -0.294 0.000 2.117 170 M HA -0.155 4.327 4.480 0.003 0.000 0.262 170 M C 2.197 178.334 176.300 -0.271 0.000 1.065 170 M CA 2.073 56.979 55.300 -0.656 0.000 1.114 170 M CB -0.547 31.705 32.600 -0.580 0.000 1.361 170 M HN 0.755 nan 8.290 nan 0.000 0.408 171 H N 0.051 119.028 119.070 -0.155 0.000 2.321 171 H HA -0.129 4.429 4.556 0.003 0.000 0.300 171 H C 1.778 177.028 175.328 -0.131 0.000 1.087 171 H CA 2.099 58.089 56.048 -0.097 0.000 1.319 171 H CB -0.058 29.748 29.762 0.074 0.000 1.379 171 H HN 0.081 nan 8.280 nan 0.000 0.501 172 V N 1.015 120.891 119.914 -0.064 0.000 2.332 172 V HA -0.299 3.823 4.120 0.003 0.000 0.248 172 V C 2.791 178.791 176.094 -0.156 0.000 1.055 172 V CA 1.745 63.936 62.300 -0.182 0.000 1.038 172 V CB -1.338 30.354 31.823 -0.218 0.000 0.651 172 V HN 0.738 nan 8.190 nan 0.000 0.450 173 A N -0.363 122.407 122.820 -0.083 0.000 1.978 173 A HA -0.109 4.213 4.320 0.003 0.000 0.220 173 A C 2.313 179.825 177.584 -0.119 0.000 1.170 173 A CA 2.319 54.345 52.037 -0.018 0.000 0.636 173 A CB -0.528 18.555 19.000 0.139 0.000 0.810 173 A HN 0.600 nan 8.150 nan 0.000 0.448 174 A N -1.608 121.081 122.820 -0.218 0.000 1.924 174 A HA 0.201 4.523 4.320 0.003 0.000 0.211 174 A C 2.129 179.557 177.584 -0.261 0.000 1.198 174 A CA 1.399 53.287 52.037 -0.248 0.000 0.657 174 A CB -0.216 18.621 19.000 -0.273 0.000 0.852 174 A HN 0.394 nan 8.150 nan 0.000 0.454 175 S N -0.204 115.258 115.700 -0.396 0.000 2.556 175 S HA 0.135 4.607 4.470 0.003 0.000 0.216 175 S C 0.115 174.586 174.600 -0.216 0.000 0.970 175 S CA -0.051 57.926 58.200 -0.371 0.000 0.912 175 S CB -0.113 62.675 63.200 -0.687 0.000 0.790 175 S HN 0.560 nan 8.310 nan 0.000 0.504 176 K N 1.432 121.729 120.400 -0.173 0.000 3.356 176 K HA -0.160 4.162 4.320 0.003 0.000 0.270 176 K C -2.733 173.851 176.600 -0.027 0.000 0.901 176 K CA 0.293 56.536 56.287 -0.073 0.000 0.688 176 K CB -1.538 30.944 32.500 -0.030 0.000 1.460 176 K HN 0.389 nan 8.250 nan 0.000 0.458 177 P HA 0.046 nan 4.420 nan 0.000 0.276 177 P C -0.322 177.100 177.300 0.203 0.000 1.244 177 P CA -0.031 63.103 63.100 0.055 0.000 0.801 177 P CB 0.863 32.569 31.700 0.010 0.000 1.006 178 E N -0.141 120.191 120.200 0.220 0.000 2.562 178 E HA 0.226 4.578 4.350 0.003 0.000 0.214 178 E C -0.538 175.921 176.600 -0.235 0.000 0.979 178 E CA 0.039 56.463 56.400 0.040 0.000 1.002 178 E CB 0.182 29.795 29.700 -0.147 0.000 1.048 178 E HN 0.397 nan 8.360 nan 0.000 0.488 179 F N -1.120 118.985 119.950 0.259 0.000 2.629 179 F HA 0.390 4.919 4.527 0.003 0.000 0.316 179 F C 0.870 176.844 175.800 0.290 0.000 1.081 179 F CA -0.878 57.217 58.000 0.157 0.000 0.954 179 F CB 1.130 40.163 39.000 0.055 0.000 1.337 179 F HN -0.230 nan 8.300 nan 0.000 0.474 180 I N 0.279 121.084 120.570 0.391 0.000 2.385 180 I HA -0.021 4.151 4.170 0.003 0.000 0.244 180 I C 0.309 176.555 176.117 0.214 0.000 1.089 180 I CA 0.758 62.267 61.300 0.349 0.000 1.410 180 I CB -0.056 38.070 38.000 0.211 0.000 1.117 180 I HN 0.435 nan 8.210 nan 0.000 0.429 181 K N 0.262 120.756 120.400 0.156 0.000 2.328 181 K HA 0.431 4.753 4.320 0.003 0.000 0.246 181 K C -2.548 174.059 176.600 0.012 0.000 0.955 181 K CA -1.773 54.557 56.287 0.071 0.000 0.817 181 K CB 1.875 34.401 32.500 0.044 0.000 1.208 181 K HN -0.336 nan 8.250 nan 0.000 0.432 182 P HA -0.282 nan 4.420 nan 0.000 0.216 182 P C 0.541 177.761 177.300 -0.133 0.000 1.154 182 P CA 1.543 64.578 63.100 -0.109 0.000 0.865 182 P CB 0.062 31.722 31.700 -0.065 0.000 0.789 183 E N -1.038 119.122 120.200 -0.067 0.000 2.515 183 E HA -0.141 4.211 4.350 0.003 0.000 0.201 183 E C 0.501 177.069 176.600 -0.052 0.000 1.071 183 E CA 0.867 57.235 56.400 -0.053 0.000 0.880 183 E CB -0.816 28.872 29.700 -0.021 0.000 0.828 183 E HN 0.324 nan 8.360 nan 0.000 0.540 184 D N 0.749 121.105 120.400 -0.073 0.000 2.354 184 D HA 0.036 4.678 4.640 0.003 0.000 0.209 184 D C 0.175 176.398 176.300 -0.130 0.000 1.015 184 D CA 0.135 54.135 54.000 -0.001 0.000 0.867 184 D CB 0.539 41.443 40.800 0.173 0.000 0.933 184 D HN -0.008 nan 8.370 nan 0.000 0.520 185 V N 2.413 122.062 119.914 -0.442 0.000 2.439 185 V HA 0.076 4.197 4.120 0.003 0.000 0.271 185 V C 0.895 176.890 176.094 -0.165 0.000 1.040 185 V CA -0.793 61.156 62.300 -0.586 0.000 1.002 185 V CB 0.553 31.951 31.823 -0.708 0.000 1.000 185 V HN 0.129 nan 8.190 nan 0.000 0.477 186 S N 4.627 120.310 115.700 -0.028 0.000 2.563 186 S HA 0.216 4.688 4.470 0.003 0.000 0.284 186 S C 1.458 176.073 174.600 0.026 0.000 1.331 186 S CA 0.059 58.275 58.200 0.027 0.000 1.047 186 S CB 1.149 64.392 63.200 0.072 0.000 0.859 186 S HN 1.131 nan 8.310 nan 0.000 0.514 187 A N 2.018 124.850 122.820 0.021 0.000 2.070 187 A HA -0.039 4.282 4.320 0.003 0.000 0.220 187 A C 1.954 179.557 177.584 0.032 0.000 1.159 187 A CA 1.613 53.662 52.037 0.020 0.000 0.656 187 A CB -0.854 18.149 19.000 0.006 0.000 0.800 187 A HN 0.897 nan 8.150 nan 0.000 0.453 188 E N -0.356 119.870 120.200 0.042 0.000 2.028 188 E HA -0.092 4.260 4.350 0.003 0.000 0.191 188 E C 2.027 178.669 176.600 0.070 0.000 0.988 188 E CA 1.268 57.697 56.400 0.049 0.000 0.799 188 E CB -0.592 29.139 29.700 0.052 0.000 0.755 188 E HN 0.311 nan 8.360 nan 0.000 0.447 189 V N 0.402 120.377 119.914 0.101 0.000 2.343 189 V HA -0.232 3.890 4.120 0.003 0.000 0.247 189 V C 2.270 178.455 176.094 0.153 0.000 1.051 189 V CA 1.399 63.790 62.300 0.152 0.000 1.036 189 V CB -0.506 31.448 31.823 0.218 0.000 0.654 189 V HN 0.119 nan 8.190 nan 0.000 0.451 190 V N -0.403 119.603 119.914 0.153 0.000 2.332 190 V HA -0.244 3.878 4.120 0.003 0.000 0.248 190 V C 2.667 178.802 176.094 0.069 0.000 1.055 190 V CA 2.055 64.442 62.300 0.144 0.000 1.038 190 V CB -0.595 31.302 31.823 0.124 0.000 0.651 190 V HN 0.516 nan 8.190 nan 0.000 0.450 191 E N 0.377 120.609 120.200 0.053 0.000 2.051 191 E HA -0.195 4.157 4.350 0.003 0.000 0.192 191 E C 2.310 178.949 176.600 0.065 0.000 0.991 191 E CA 1.340 57.766 56.400 0.042 0.000 0.799 191 E CB -0.178 29.527 29.700 0.009 0.000 0.748 191 E HN 0.568 nan 8.360 nan 0.000 0.449 192 K N 0.338 120.762 120.400 0.040 0.000 2.032 192 K HA -0.199 4.122 4.320 0.003 0.000 0.209 192 K C 2.135 178.722 176.600 -0.021 0.000 1.048 192 K CA 1.497 57.799 56.287 0.024 0.000 0.927 192 K CB -0.126 32.394 32.500 0.033 0.000 0.712 192 K HN -0.053 nan 8.250 nan 0.000 0.441 193 E N 0.353 120.496 120.200 -0.095 0.000 2.150 193 E HA -0.191 4.161 4.350 0.003 0.000 0.193 193 E C 1.704 178.175 176.600 -0.214 0.000 0.985 193 E CA 1.061 57.295 56.400 -0.277 0.000 0.814 193 E CB -0.236 29.005 29.700 -0.765 0.000 0.752 193 E HN 0.327 nan 8.360 nan 0.000 0.466 194 Y N 0.820 121.006 120.300 -0.191 0.000 2.114 194 Y HA -0.238 4.314 4.550 0.003 0.000 0.284 194 Y C 2.092 177.936 175.900 -0.093 0.000 1.143 194 Y CA 2.097 60.120 58.100 -0.128 0.000 1.135 194 Y CB -0.142 38.272 38.460 -0.078 0.000 0.980 194 Y HN 0.045 nan 8.280 nan 0.000 0.499 195 Q N -0.148 119.725 119.800 0.121 0.000 2.061 195 Q HA -0.170 4.172 4.340 0.003 0.000 0.204 195 Q C 2.508 178.473 176.000 -0.058 0.000 0.984 195 Q CA 1.856 57.693 55.803 0.057 0.000 0.846 195 Q CB -1.053 27.727 28.738 0.069 0.000 0.902 195 Q HN 0.481 nan 8.270 nan 0.000 0.421 196 V N 1.528 121.395 119.914 -0.078 0.000 2.255 196 V HA -0.255 3.867 4.120 0.003 0.000 0.247 196 V C 2.332 178.348 176.094 -0.130 0.000 1.051 196 V CA 1.785 64.030 62.300 -0.091 0.000 1.018 196 V CB -0.620 31.147 31.823 -0.094 0.000 0.641 196 V HN 0.324 nan 8.190 nan 0.000 0.445 197 Q N -0.823 118.858 119.800 -0.197 0.000 2.291 197 Q HA -0.124 4.218 4.340 0.003 0.000 0.206 197 Q C 2.079 177.936 176.000 -0.238 0.000 0.976 197 Q CA 1.185 56.857 55.803 -0.218 0.000 0.875 197 Q CB -0.479 28.095 28.738 -0.272 0.000 0.927 197 Q HN 0.534 nan 8.270 nan 0.000 0.450 198 L N 1.076 122.131 121.223 -0.280 0.000 2.068 198 L HA -0.100 4.241 4.340 0.003 0.000 0.204 198 L C 1.308 178.107 176.870 -0.119 0.000 1.076 198 L CA 1.767 56.464 54.840 -0.239 0.000 0.753 198 L CB -0.489 41.437 42.059 -0.223 0.000 0.910 198 L HN -0.002 nan 8.230 nan 0.000 0.439 199 D N -0.372 119.976 120.400 -0.087 0.000 2.149 199 D HA -0.183 4.459 4.640 0.003 0.000 0.198 199 D C 2.290 178.558 176.300 -0.053 0.000 0.990 199 D CA 1.621 55.589 54.000 -0.053 0.000 0.839 199 D CB -0.130 40.647 40.800 -0.039 0.000 0.948 199 D HN 0.403 nan 8.370 nan 0.000 0.460 200 I N 0.695 121.225 120.570 -0.067 0.000 2.315 200 I HA -0.196 3.976 4.170 0.003 0.000 0.248 200 I C 2.407 178.491 176.117 -0.055 0.000 1.117 200 I CA 0.858 62.124 61.300 -0.057 0.000 1.404 200 I CB -0.225 37.737 38.000 -0.063 0.000 1.071 200 I HN -0.061 nan 8.210 nan 0.000 0.419 201 A N 1.047 123.825 122.820 -0.071 0.000 1.873 201 A HA -0.176 4.146 4.320 0.003 0.000 0.215 201 A C 2.364 179.922 177.584 -0.044 0.000 1.186 201 A CA 1.309 53.309 52.037 -0.061 0.000 0.616 201 A CB -0.429 18.522 19.000 -0.082 0.000 0.823 201 A HN 0.213 nan 8.150 nan 0.000 0.442 202 M N 0.200 119.774 119.600 -0.044 0.000 2.082 202 M HA -0.250 4.232 4.480 0.003 0.000 0.258 202 M C 2.337 178.624 176.300 -0.022 0.000 1.071 202 M CA 2.317 57.600 55.300 -0.028 0.000 1.103 202 M CB -1.685 30.900 32.600 -0.024 0.000 1.307 202 M HN 0.744 nan 8.290 nan 0.000 0.409 203 Q N -0.539 119.247 119.800 -0.024 0.000 2.297 203 Q HA -0.077 4.265 4.340 0.003 0.000 0.208 203 Q C 1.745 177.735 176.000 -0.017 0.000 0.981 203 Q CA 2.119 57.911 55.803 -0.018 0.000 0.876 203 Q CB -1.059 27.668 28.738 -0.019 0.000 0.921 203 Q HN 0.343 nan 8.270 nan 0.000 0.446 204 S N -0.753 114.934 115.700 -0.021 0.000 2.607 204 S HA 0.229 4.701 4.470 0.003 0.000 0.224 204 S C 1.276 175.867 174.600 -0.015 0.000 0.969 204 S CA 0.698 58.887 58.200 -0.018 0.000 0.927 204 S CB -0.728 62.458 63.200 -0.022 0.000 0.772 204 S HN 0.880 nan 8.310 nan 0.000 0.533 205 G N 0.930 109.722 108.800 -0.014 0.000 2.179 205 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 205 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 205 G C 0.008 174.902 174.900 -0.010 0.000 0.977 205 G CA 0.235 45.329 45.100 -0.011 0.000 0.641 205 G HN 0.538 nan 8.290 nan 0.000 0.533 206 K N 1.287 121.679 120.400 -0.014 0.000 2.436 206 K HA 0.356 4.678 4.320 0.003 0.000 0.275 206 K C -2.240 174.354 176.600 -0.010 0.000 0.999 206 K CA -1.013 55.266 56.287 -0.013 0.000 0.980 206 K CB 0.422 32.911 32.500 -0.019 0.000 0.919 206 K HN 0.098 nan 8.250 nan 0.000 0.484 207 P HA -0.016 nan 4.420 nan 0.000 0.271 207 P C 0.343 177.642 177.300 -0.001 0.000 1.220 207 P CA -0.170 62.928 63.100 -0.003 0.000 0.768 207 P CB 0.735 32.434 31.700 -0.001 0.000 0.848 208 K N 2.768 123.169 120.400 0.001 0.000 2.097 208 K HA -0.275 4.047 4.320 0.003 0.000 0.214 208 K C 1.343 177.950 176.600 0.011 0.000 1.052 208 K CA 2.181 58.472 56.287 0.006 0.000 0.932 208 K CB -0.157 32.349 32.500 0.010 0.000 0.716 208 K HN 0.535 nan 8.250 nan 0.000 0.455 209 E N 0.425 120.632 120.200 0.011 0.000 2.031 209 E HA -0.136 4.216 4.350 0.003 0.000 0.193 209 E C 2.130 178.738 176.600 0.012 0.000 0.994 209 E CA 1.333 57.741 56.400 0.014 0.000 0.800 209 E CB -0.314 29.393 29.700 0.011 0.000 0.752 209 E HN 0.341 nan 8.360 nan 0.000 0.447 210 I N 1.014 121.588 120.570 0.006 0.000 2.226 210 I HA -0.259 3.913 4.170 0.003 0.000 0.245 210 I C 2.396 178.510 176.117 -0.004 0.000 1.100 210 I CA 0.987 62.288 61.300 0.002 0.000 1.374 210 I CB -0.440 37.559 38.000 -0.002 0.000 1.057 210 I HN 0.122 nan 8.210 nan 0.000 0.413 211 A N 0.911 123.725 122.820 -0.009 0.000 1.865 211 A HA -0.247 4.075 4.320 0.003 0.000 0.217 211 A C 2.215 179.779 177.584 -0.032 0.000 1.191 211 A CA 1.934 53.956 52.037 -0.026 0.000 0.623 211 A CB -0.665 18.318 19.000 -0.028 0.000 0.826 211 A HN 0.463 nan 8.150 nan 0.000 0.444 212 E N -0.142 120.059 120.200 0.001 0.000 2.077 212 E HA -0.189 4.163 4.350 0.003 0.000 0.193 212 E C 2.076 178.710 176.600 0.057 0.000 0.989 212 E CA 1.382 57.808 56.400 0.044 0.000 0.800 212 E CB -0.188 29.572 29.700 0.100 0.000 0.746 212 E HN 0.609 nan 8.360 nan 0.000 0.452 213 K N 0.395 120.818 120.400 0.039 0.000 2.063 213 K HA -0.121 4.201 4.320 0.003 0.000 0.208 213 K C 2.206 178.820 176.600 0.024 0.000 1.048 213 K CA 1.299 57.609 56.287 0.038 0.000 0.928 213 K CB -0.108 32.406 32.500 0.024 0.000 0.713 213 K HN 0.135 nan 8.250 nan 0.000 0.442 214 M N 0.454 120.054 119.600 -0.001 0.000 2.067 214 M HA -0.167 4.315 4.480 0.003 0.000 0.260 214 M C 2.293 178.573 176.300 -0.033 0.000 1.069 214 M CA 1.478 56.768 55.300 -0.016 0.000 1.117 214 M CB -0.327 32.256 32.600 -0.028 0.000 1.334 214 M HN -0.038 nan 8.290 nan 0.000 0.407 215 V N 0.462 120.325 119.914 -0.085 0.000 2.332 215 V HA -0.297 3.825 4.120 0.003 0.000 0.248 215 V C 2.183 178.236 176.094 -0.068 0.000 1.055 215 V CA 2.178 64.368 62.300 -0.182 0.000 1.038 215 V CB -0.944 30.607 31.823 -0.453 0.000 0.651 215 V HN 0.549 nan 8.190 nan 0.000 0.450 216 E N 0.289 120.531 120.200 0.070 0.000 2.130 216 E HA -0.219 4.133 4.350 0.003 0.000 0.196 216 E C 2.249 178.910 176.600 0.102 0.000 0.998 216 E CA 1.551 58.064 56.400 0.189 0.000 0.806 216 E CB -0.402 29.393 29.700 0.158 0.000 0.738 216 E HN 0.614 nan 8.360 nan 0.000 0.459 217 G N 0.604 109.437 108.800 0.054 0.000 2.394 217 G HA2 -0.224 3.738 3.960 0.003 0.000 0.214 217 G HA3 -0.224 3.738 3.960 0.003 0.000 0.214 217 G C 1.548 176.474 174.900 0.042 0.000 1.176 217 G CA 0.461 45.586 45.100 0.042 0.000 0.786 217 G HN 0.156 nan 8.290 nan 0.000 0.533 218 R N -0.472 120.040 120.500 0.021 0.000 2.159 218 R HA 0.008 4.349 4.340 0.003 0.000 0.237 218 R C 2.471 178.807 176.300 0.059 0.000 1.131 218 R CA 0.985 57.098 56.100 0.023 0.000 0.982 218 R CB -0.279 30.010 30.300 -0.019 0.000 0.868 218 R HN 0.280 nan 8.270 nan 0.000 0.453 219 M N 0.805 120.445 119.600 0.066 0.000 2.200 219 M HA -0.078 4.404 4.480 0.003 0.000 0.265 219 M C 1.747 178.147 176.300 0.167 0.000 1.066 219 M CA 1.507 56.883 55.300 0.125 0.000 1.127 219 M CB -0.511 32.185 32.600 0.161 0.000 1.379 219 M HN 0.012 nan 8.290 nan 0.000 0.420 220 K N 0.099 120.568 120.400 0.115 0.000 2.281 220 K HA -0.158 4.164 4.320 0.003 0.000 0.203 220 K C 1.908 178.559 176.600 0.086 0.000 1.046 220 K CA 1.024 57.364 56.287 0.089 0.000 0.938 220 K CB -0.037 32.500 32.500 0.062 0.000 0.737 220 K HN 0.393 nan 8.250 nan 0.000 0.458 221 K N -0.189 120.273 120.400 0.104 0.000 2.166 221 K HA -0.019 4.303 4.320 0.003 0.000 0.201 221 K C 1.801 178.471 176.600 0.117 0.000 1.052 221 K CA 0.355 56.696 56.287 0.090 0.000 0.969 221 K CB -0.149 32.400 32.500 0.083 0.000 0.761 221 K HN -0.015 nan 8.250 nan 0.000 0.459 222 F N 3.092 123.048 119.950 0.010 0.000 2.048 222 F HA -0.382 4.147 4.527 0.003 0.000 0.296 222 F C 2.323 178.122 175.800 -0.003 0.000 1.109 222 F CA 2.589 60.594 58.000 0.009 0.000 1.214 222 F CB -1.061 37.946 39.000 0.011 0.000 0.963 222 F HN 0.112 nan 8.300 nan 0.000 0.491 223 T N -2.080 112.343 114.554 -0.217 0.000 2.788 223 T HA -0.082 4.270 4.350 0.003 0.000 0.268 223 T C 2.287 176.845 174.700 -0.236 0.000 1.044 223 T CA 1.233 63.117 62.100 -0.360 0.000 1.139 223 T CB -1.645 67.113 68.868 -0.183 0.000 0.867 223 T HN 0.397 nan 8.240 nan 0.000 0.454 224 G N 2.292 111.026 108.800 -0.109 0.000 2.402 224 G HA2 -0.185 3.777 3.960 0.003 0.000 0.216 224 G HA3 -0.185 3.777 3.960 0.003 0.000 0.216 224 G C 1.587 176.464 174.900 -0.039 0.000 1.162 224 G CA 0.856 45.926 45.100 -0.051 0.000 0.777 224 G HN 0.799 nan 8.290 nan 0.000 0.539 225 E N 0.778 120.948 120.200 -0.051 0.000 2.204 225 E HA -0.094 4.258 4.350 0.003 0.000 0.194 225 E C 2.305 178.888 176.600 -0.028 0.000 0.989 225 E CA 1.536 57.925 56.400 -0.019 0.000 0.824 225 E CB -0.405 29.302 29.700 0.013 0.000 0.756 225 E HN 0.492 nan 8.360 nan 0.000 0.477 226 V N -0.166 119.683 119.914 -0.109 0.000 3.608 226 V HA 0.103 4.225 4.120 0.003 0.000 0.269 226 V C 0.950 177.136 176.094 0.155 0.000 1.245 226 V CA 0.175 62.474 62.300 -0.002 0.000 1.138 226 V CB -0.368 31.405 31.823 -0.083 0.000 0.841 226 V HN 0.242 nan 8.190 nan 0.000 0.451 227 S N -0.254 115.493 115.700 0.078 0.000 2.509 227 S HA 0.542 5.013 4.470 0.003 0.000 0.297 227 S C 0.673 175.343 174.600 0.117 0.000 1.118 227 S CA -0.546 57.743 58.200 0.149 0.000 1.074 227 S CB 2.295 65.532 63.200 0.063 0.000 1.038 227 S HN 0.202 nan 8.310 nan 0.000 0.498 228 L N 2.204 123.510 121.223 0.138 0.000 1.989 228 L HA -0.141 4.201 4.340 0.003 0.000 0.211 228 L C 2.679 179.538 176.870 -0.018 0.000 1.071 228 L CA 2.716 57.580 54.840 0.041 0.000 0.749 228 L CB -1.340 40.723 42.059 0.007 0.000 0.890 228 L HN 1.074 nan 8.230 nan 0.000 0.431 229 T N -3.915 110.643 114.554 0.005 0.000 2.962 229 T HA -0.058 4.294 4.350 0.003 0.000 0.270 229 T C 1.627 176.314 174.700 -0.022 0.000 1.088 229 T CA 0.847 62.929 62.100 -0.030 0.000 1.127 229 T CB -0.617 68.245 68.868 -0.009 0.000 0.883 229 T HN 0.455 nan 8.240 nan 0.000 0.493 230 G N 0.212 109.014 108.800 0.003 0.000 2.939 230 G HA2 0.187 4.149 3.960 0.003 0.000 0.210 230 G HA3 0.187 4.149 3.960 0.003 0.000 0.210 230 G C 0.502 175.416 174.900 0.024 0.000 1.160 230 G CA -0.430 44.672 45.100 0.005 0.000 0.770 230 G HN 0.514 nan 8.290 nan 0.000 0.543 231 Q N 1.118 120.947 119.800 0.047 0.000 2.235 231 Q HA 0.269 4.611 4.340 0.003 0.000 0.250 231 Q C -2.406 173.664 176.000 0.115 0.000 0.909 231 Q CA -2.170 53.700 55.803 0.111 0.000 0.910 231 Q CB 1.837 30.720 28.738 0.243 0.000 1.223 231 Q HN 0.092 nan 8.270 nan 0.000 0.432 232 P HA -0.071 nan 4.420 nan 0.000 0.271 232 P C -0.753 176.686 177.300 0.231 0.000 1.216 232 P CA -0.127 63.052 63.100 0.131 0.000 0.771 232 P CB 0.359 32.110 31.700 0.086 0.000 0.864 233 F N 5.182 125.126 119.950 -0.011 0.000 2.578 233 F HA -0.052 4.477 4.527 0.003 0.000 0.381 233 F C 1.547 177.390 175.800 0.072 0.000 1.069 233 F CA -0.552 57.437 58.000 -0.019 0.000 1.231 233 F CB 0.113 39.068 39.000 -0.076 0.000 1.086 233 F HN 0.174 nan 8.300 nan 0.000 0.564 234 V N 4.724 124.585 119.914 -0.089 0.000 2.469 234 V HA -0.302 3.820 4.120 0.003 0.000 0.251 234 V C 1.885 177.669 176.094 -0.516 0.000 1.064 234 V CA 2.163 64.299 62.300 -0.273 0.000 1.066 234 V CB -0.966 30.715 31.823 -0.237 0.000 0.667 234 V HN 0.854 nan 8.190 nan 0.000 0.461 235 M N -0.025 118.917 119.600 -1.097 0.000 2.619 235 M HA 0.195 4.677 4.480 0.003 0.000 0.251 235 M C 0.632 176.639 176.300 -0.489 0.000 1.106 235 M CA 0.879 55.665 55.300 -0.858 0.000 1.086 235 M CB 0.087 32.029 32.600 -1.096 0.000 1.465 235 M HN 0.510 nan 8.290 nan 0.000 0.506 236 E N -0.513 119.463 120.200 -0.373 0.000 2.665 236 E HA 0.182 4.534 4.350 0.003 0.000 0.396 236 E C -2.397 174.212 176.600 0.014 0.000 1.050 236 E CA -1.194 55.162 56.400 -0.073 0.000 0.731 236 E CB 0.388 30.132 29.700 0.073 0.000 1.568 236 E HN -0.139 nan 8.360 nan 0.000 0.385 237 P HA -0.133 nan 4.420 nan 0.000 0.227 237 P C 0.886 178.209 177.300 0.037 0.000 1.145 237 P CA 1.278 64.387 63.100 0.016 0.000 0.769 237 P CB 0.184 31.877 31.700 -0.012 0.000 0.769 238 S N -1.490 114.234 115.700 0.039 0.000 2.561 238 S HA -0.016 4.456 4.470 0.003 0.000 0.225 238 S C 0.736 175.364 174.600 0.047 0.000 0.977 238 S CA -0.043 58.179 58.200 0.036 0.000 0.926 238 S CB -0.788 62.429 63.200 0.029 0.000 0.769 238 S HN 0.287 nan 8.310 nan 0.000 0.533 239 K N 0.593 121.037 120.400 0.073 0.000 2.477 239 K HA 0.532 4.854 4.320 0.003 0.000 0.255 239 K C -0.643 176.003 176.600 0.076 0.000 0.952 239 K CA -0.785 55.541 56.287 0.065 0.000 0.826 239 K CB 1.406 33.947 32.500 0.069 0.000 1.331 239 K HN 0.052 nan 8.250 nan 0.000 0.437 240 T N -1.699 112.874 114.554 0.032 0.000 2.874 240 T HA 0.147 4.499 4.350 0.003 0.000 0.281 240 T C 1.333 176.001 174.700 -0.053 0.000 0.994 240 T CA -0.861 61.246 62.100 0.011 0.000 1.015 240 T CB 1.202 70.068 68.868 -0.004 0.000 1.028 240 T HN 0.320 nan 8.240 nan 0.000 0.523 241 V N 1.858 121.695 119.914 -0.129 0.000 2.594 241 V HA -0.015 4.107 4.120 0.003 0.000 0.253 241 V C 2.842 178.823 176.094 -0.189 0.000 1.069 241 V CA 2.156 64.291 62.300 -0.274 0.000 1.082 241 V CB -1.581 30.006 31.823 -0.394 0.000 0.680 241 V HN 1.123 nan 8.190 nan 0.000 0.469 242 G N -0.553 108.183 108.800 -0.107 0.000 2.446 242 G HA2 -0.300 3.662 3.960 0.003 0.000 0.217 242 G HA3 -0.300 3.662 3.960 0.003 0.000 0.217 242 G C 1.486 176.350 174.900 -0.061 0.000 1.168 242 G CA 0.940 45.999 45.100 -0.067 0.000 0.771 242 G HN 0.546 nan 8.290 nan 0.000 0.551 243 Q N -0.555 119.212 119.800 -0.054 0.000 2.050 243 Q HA -0.033 4.309 4.340 0.003 0.000 0.202 243 Q C 2.506 178.479 176.000 -0.046 0.000 0.980 243 Q CA 1.126 56.906 55.803 -0.038 0.000 0.840 243 Q CB -0.325 28.400 28.738 -0.022 0.000 0.898 243 Q HN 0.409 nan 8.270 nan 0.000 0.424 244 L N 0.763 121.926 121.223 -0.100 0.000 2.043 244 L HA -0.219 4.122 4.340 0.003 0.000 0.212 244 L C 1.928 178.789 176.870 -0.015 0.000 1.075 244 L CA 1.698 56.462 54.840 -0.126 0.000 0.752 244 L CB -0.376 41.409 42.059 -0.457 0.000 0.891 244 L HN 0.203 nan 8.230 nan 0.000 0.432 245 L N -0.897 120.278 121.223 -0.081 0.000 2.027 245 L HA -0.181 4.161 4.340 0.003 0.000 0.206 245 L C 2.653 179.534 176.870 0.018 0.000 1.074 245 L CA 1.095 55.912 54.840 -0.037 0.000 0.745 245 L CB -0.708 41.313 42.059 -0.064 0.000 0.898 245 L HN 0.177 nan 8.230 nan 0.000 0.433 246 K N 0.458 120.854 120.400 -0.006 0.000 2.103 246 K HA -0.192 4.130 4.320 0.003 0.000 0.207 246 K C 1.852 178.442 176.600 -0.018 0.000 1.048 246 K CA 1.389 57.671 56.287 -0.009 0.000 0.930 246 K CB -0.393 32.096 32.500 -0.018 0.000 0.716 246 K HN 0.440 nan 8.250 nan 0.000 0.444 247 E N -0.296 119.890 120.200 -0.023 0.000 2.265 247 E HA -0.154 4.198 4.350 0.003 0.000 0.196 247 E C 0.922 177.376 176.600 -0.242 0.000 0.996 247 E CA 0.941 57.273 56.400 -0.113 0.000 0.832 247 E CB -0.103 29.528 29.700 -0.116 0.000 0.756 247 E HN 0.487 nan 8.360 nan 0.000 0.491 248 H N -0.739 118.298 119.070 -0.054 0.000 2.755 248 H HA 0.234 4.792 4.556 0.003 0.000 0.273 248 H C -0.076 175.228 175.328 -0.040 0.000 1.055 248 H CA -0.256 55.764 56.048 -0.048 0.000 1.191 248 H CB 0.521 30.246 29.762 -0.061 0.000 1.536 248 H HN 0.014 nan 8.280 nan 0.000 0.529 249 N N 0.253 118.979 118.700 0.043 0.000 2.725 249 N HA -0.168 4.574 4.740 0.003 0.000 0.249 249 N C -0.402 175.123 175.510 0.025 0.000 1.103 249 N CA 0.704 53.766 53.050 0.020 0.000 0.707 249 N CB -0.745 37.746 38.487 0.008 0.000 1.043 249 N HN 0.456 nan 8.380 nan 0.000 0.553 250 A N 0.275 123.114 122.820 0.031 0.000 2.288 250 A HA 0.725 5.047 4.320 0.003 0.000 0.328 250 A C 0.075 177.656 177.584 -0.005 0.000 1.123 250 A CA -0.391 51.651 52.037 0.008 0.000 0.861 250 A CB 1.880 20.875 19.000 -0.008 0.000 1.272 250 A HN 0.275 nan 8.150 nan 0.000 0.490 251 E N 0.280 120.476 120.200 -0.007 0.000 2.321 251 E HA 0.497 4.848 4.350 0.003 0.000 0.278 251 E C -2.011 174.593 176.600 0.005 0.000 0.902 251 E CA -0.511 55.889 56.400 -0.001 0.000 0.758 251 E CB 2.116 31.820 29.700 0.005 0.000 1.213 251 E HN 0.392 nan 8.360 nan 0.000 0.426 252 V N 3.382 123.309 119.914 0.020 0.000 2.407 252 V HA 0.184 4.306 4.120 0.003 0.000 0.278 252 V C 1.185 177.314 176.094 0.058 0.000 1.037 252 V CA 0.257 62.588 62.300 0.050 0.000 0.900 252 V CB 1.292 33.170 31.823 0.092 0.000 0.983 252 V HN 0.913 nan 8.190 nan 0.000 0.459 253 T N 0.364 114.944 114.554 0.043 0.000 3.040 253 T HA 0.493 4.845 4.350 0.003 0.000 0.250 253 T C 0.600 175.298 174.700 -0.004 0.000 1.058 253 T CA 0.383 62.495 62.100 0.020 0.000 0.988 253 T CB 0.450 69.322 68.868 0.008 0.000 0.993 253 T HN 1.138 nan 8.240 nan 0.000 0.519 254 G N 1.037 109.846 108.800 0.015 0.000 2.377 254 G HA2 0.481 4.443 3.960 0.003 0.000 0.297 254 G HA3 0.481 4.443 3.960 0.003 0.000 0.297 254 G C -1.822 173.090 174.900 0.021 0.000 1.547 254 G CA -0.860 44.191 45.100 -0.082 0.000 0.833 254 G HN 0.614 nan 8.290 nan 0.000 0.583 255 F N -1.047 118.893 119.950 -0.016 0.000 2.719 255 F HA 0.867 5.396 4.527 0.003 0.000 0.309 255 F C -1.459 174.328 175.800 -0.021 0.000 1.138 255 F CA -1.790 56.200 58.000 -0.015 0.000 0.943 255 F CB 1.205 40.212 39.000 0.011 0.000 1.304 255 F HN 0.539 nan 8.300 nan 0.000 0.445 256 I N 2.232 122.938 120.570 0.228 0.000 2.656 256 I HA 0.517 4.689 4.170 0.003 0.000 0.292 256 I C -1.122 175.103 176.117 0.181 0.000 1.144 256 I CA -0.772 60.607 61.300 0.132 0.000 1.038 256 I CB 2.530 40.487 38.000 -0.071 0.000 1.244 256 I HN 0.813 nan 8.210 nan 0.000 0.420 257 R N 5.219 125.879 120.500 0.267 0.000 2.476 257 R HA 0.604 4.946 4.340 0.003 0.000 0.305 257 R C -2.050 174.516 176.300 0.444 0.000 0.965 257 R CA -0.424 55.829 56.100 0.256 0.000 0.867 257 R CB 1.398 31.820 30.300 0.204 0.000 1.176 257 R HN 0.348 nan 8.270 nan 0.000 0.447 258 F N 1.776 121.758 119.950 0.053 0.000 2.508 258 F HA 0.434 4.963 4.527 0.003 0.000 0.325 258 F C -0.005 175.817 175.800 0.037 0.000 1.090 258 F CA -1.141 56.880 58.000 0.036 0.000 0.945 258 F CB 2.088 41.104 39.000 0.026 0.000 1.156 258 F HN 0.527 nan 8.300 nan 0.000 0.463 259 E N 1.860 122.158 120.200 0.164 0.000 2.263 259 E HA 0.491 4.843 4.350 0.003 0.000 0.268 259 E C -1.541 175.089 176.600 0.050 0.000 0.884 259 E CA -0.657 55.802 56.400 0.098 0.000 0.766 259 E CB 2.060 31.796 29.700 0.061 0.000 1.196 259 E HN 0.348 nan 8.360 nan 0.000 0.416 260 V N 4.146 124.096 119.914 0.060 0.000 2.644 260 V HA 0.132 4.254 4.120 0.003 0.000 0.305 260 V C 1.514 177.613 176.094 0.009 0.000 1.053 260 V CA 1.963 64.286 62.300 0.038 0.000 1.186 260 V CB 0.610 32.460 31.823 0.045 0.000 0.895 260 V HN 1.088 nan 8.190 nan 0.000 0.490 261 G N 3.356 112.153 108.800 -0.006 0.000 2.168 261 G HA2 -0.252 3.709 3.960 0.003 0.000 0.263 261 G HA3 -0.252 3.709 3.960 0.003 0.000 0.263 261 G C 0.075 174.960 174.900 -0.026 0.000 0.977 261 G CA 0.309 45.400 45.100 -0.015 0.000 0.659 261 G HN 0.763 nan 8.290 nan 0.000 0.533 262 E N -0.103 120.074 120.200 -0.039 0.000 2.417 262 E HA 0.375 4.726 4.350 0.003 0.000 0.261 262 E C 1.443 178.013 176.600 -0.050 0.000 1.000 262 E CA 0.941 57.314 56.400 -0.044 0.000 0.919 262 E CB 0.263 29.926 29.700 -0.063 0.000 0.955 262 E HN 1.286 nan 8.360 nan 0.000 0.455 263 G N 3.458 112.238 108.800 -0.033 0.000 2.217 263 G HA2 -0.290 3.672 3.960 0.003 0.000 0.246 263 G HA3 -0.290 3.672 3.960 0.003 0.000 0.246 263 G C 0.279 175.166 174.900 -0.022 0.000 0.990 263 G CA -0.190 44.892 45.100 -0.030 0.000 0.627 263 G HN 0.515 nan 8.290 nan 0.000 0.522 264 I N 1.595 122.152 120.570 -0.021 0.000 2.331 264 I HA 0.297 4.469 4.170 0.003 0.000 0.292 264 I C 0.175 176.286 176.117 -0.009 0.000 0.998 264 I CA -0.550 60.741 61.300 -0.014 0.000 1.267 264 I CB 1.345 39.337 38.000 -0.013 0.000 1.386 264 I HN 0.090 nan 8.210 nan 0.000 0.476 265 E N 5.640 125.836 120.200 -0.006 0.000 1.865 265 E HA 0.078 4.430 4.350 0.003 0.000 0.269 265 E C -0.434 176.165 176.600 -0.002 0.000 1.177 265 E CA -0.535 55.863 56.400 -0.003 0.000 0.932 265 E CB 0.424 30.123 29.700 -0.001 0.000 1.066 265 E HN 0.196 nan 8.360 nan 0.000 0.405 266 K N 2.348 122.746 120.400 -0.004 0.000 2.368 266 K HA 0.094 4.416 4.320 0.003 0.000 0.282 266 K C -0.676 175.924 176.600 0.000 0.000 1.035 266 K CA -0.271 56.014 56.287 -0.003 0.000 0.973 266 K CB 0.944 33.440 32.500 -0.007 0.000 0.957 266 K HN 0.235 nan 8.250 nan 0.000 0.474 267 V N 3.925 123.840 119.914 0.003 0.000 2.649 267 V HA 0.152 4.274 4.120 0.003 0.000 0.292 267 V C -0.175 175.925 176.094 0.009 0.000 1.055 267 V CA -0.356 61.948 62.300 0.007 0.000 1.023 267 V CB 1.330 33.159 31.823 0.010 0.000 0.992 267 V HN 0.801 nan 8.190 nan 0.000 0.480 268 E N 4.065 124.271 120.200 0.011 0.000 1.936 268 E HA 0.214 4.565 4.350 0.003 0.000 0.267 268 E C -0.256 176.359 176.600 0.024 0.000 1.076 268 E CA -0.153 56.255 56.400 0.014 0.000 0.870 268 E CB 0.469 30.176 29.700 0.012 0.000 1.093 268 E HN 0.826 nan 8.360 nan 0.000 0.411 269 T N 2.862 117.435 114.554 0.031 0.000 2.916 269 T HA 0.030 4.382 4.350 0.003 0.000 0.303 269 T C 0.163 174.905 174.700 0.069 0.000 1.025 269 T CA -0.069 62.061 62.100 0.051 0.000 1.142 269 T CB 0.745 69.649 68.868 0.060 0.000 0.947 269 T HN 0.241 nan 8.240 nan 0.000 0.544 270 D N 2.089 122.536 120.400 0.079 0.000 2.461 270 D HA 0.154 4.796 4.640 0.003 0.000 0.240 270 D C 0.399 176.782 176.300 0.139 0.000 1.094 270 D CA -0.586 53.468 54.000 0.091 0.000 0.868 270 D CB 0.577 41.406 40.800 0.049 0.000 1.062 270 D HN 0.345 nan 8.370 nan 0.000 0.530 271 F N 4.189 124.141 119.950 0.003 0.000 2.069 271 F HA -0.151 4.379 4.527 0.004 0.000 0.298 271 F C 2.164 177.965 175.800 0.002 0.000 1.113 271 F CA 1.946 59.949 58.000 0.004 0.000 1.214 271 F CB -0.439 38.564 39.000 0.006 0.000 0.978 271 F HN 0.491 nan 8.300 nan 0.000 0.474 272 A N 0.328 123.136 122.820 -0.020 0.000 1.903 272 A HA -0.221 4.101 4.320 0.003 0.000 0.219 272 A C 2.408 179.905 177.584 -0.144 0.000 1.191 272 A CA 2.611 54.570 52.037 -0.130 0.000 0.638 272 A CB -1.665 17.324 19.000 -0.018 0.000 0.823 272 A HN 0.554 nan 8.150 nan 0.000 0.451 273 A N -1.172 121.604 122.820 -0.074 0.000 1.970 273 A HA -0.040 4.281 4.320 0.003 0.000 0.216 273 A C 1.987 179.524 177.584 -0.077 0.000 1.170 273 A CA 1.516 53.516 52.037 -0.060 0.000 0.645 273 A CB -0.402 18.584 19.000 -0.023 0.000 0.816 273 A HN 0.676 nan 8.150 nan 0.000 0.447 274 E N -0.121 120.028 120.200 -0.086 0.000 2.072 274 E HA -0.122 4.230 4.350 0.003 0.000 0.191 274 E C 1.836 178.350 176.600 -0.144 0.000 0.985 274 E CA 1.363 57.718 56.400 -0.075 0.000 0.801 274 E CB -0.071 29.622 29.700 -0.012 0.000 0.750 274 E HN 0.311 nan 8.360 nan 0.000 0.452 275 V N 1.185 120.925 119.914 -0.290 0.000 2.343 275 V HA -0.266 3.856 4.120 0.003 0.000 0.247 275 V C 2.430 178.418 176.094 -0.176 0.000 1.051 275 V CA 1.775 63.888 62.300 -0.311 0.000 1.036 275 V CB -0.743 30.767 31.823 -0.521 0.000 0.654 275 V HN 0.428 nan 8.190 nan 0.000 0.451 276 A N 0.054 122.784 122.820 -0.150 0.000 1.940 276 A HA -0.177 4.145 4.320 0.003 0.000 0.219 276 A C 2.396 179.939 177.584 -0.069 0.000 1.176 276 A CA 2.203 54.184 52.037 -0.094 0.000 0.631 276 A CB -0.760 18.194 19.000 -0.075 0.000 0.814 276 A HN 0.598 nan 8.150 nan 0.000 0.446 277 A N -1.034 121.747 122.820 -0.065 0.000 1.969 277 A HA -0.059 4.262 4.320 0.003 0.000 0.218 277 A C 2.144 179.703 177.584 -0.041 0.000 1.169 277 A CA 1.724 53.735 52.037 -0.044 0.000 0.635 277 A CB -0.412 18.567 19.000 -0.035 0.000 0.810 277 A HN 0.474 nan 8.150 nan 0.000 0.445 278 M N -0.386 119.182 119.600 -0.054 0.000 2.288 278 M HA -0.004 4.477 4.480 0.003 0.000 0.266 278 M C 1.752 178.027 176.300 -0.042 0.000 1.072 278 M CA 1.053 56.326 55.300 -0.044 0.000 1.132 278 M CB -1.157 31.412 32.600 -0.052 0.000 1.386 278 M HN 0.311 nan 8.290 nan 0.000 0.432 279 S N 0.976 116.645 115.700 -0.052 0.000 2.595 279 S HA -0.065 4.407 4.470 0.003 0.000 0.235 279 S C 1.794 176.375 174.600 -0.032 0.000 0.974 279 S CA 0.535 58.709 58.200 -0.044 0.000 0.942 279 S CB -0.308 62.861 63.200 -0.052 0.000 0.766 279 S HN 0.330 nan 8.310 nan 0.000 0.536 280 K N 1.937 122.319 120.400 -0.029 0.000 2.057 280 K HA -0.065 4.257 4.320 0.003 0.000 0.207 280 K C 0.530 177.119 176.600 -0.018 0.000 1.049 280 K CA 1.024 57.298 56.287 -0.022 0.000 0.931 280 K CB -0.191 32.297 32.500 -0.019 0.000 0.714 280 K HN 0.441 nan 8.250 nan 0.000 0.440 281 Q N 0.935 120.725 119.800 -0.018 0.000 2.352 281 Q HA 0.117 4.459 4.340 0.003 0.000 0.260 281 Q C -0.503 175.489 176.000 -0.014 0.000 0.976 281 Q CA 0.105 55.900 55.803 -0.014 0.000 0.881 281 Q CB 1.158 29.889 28.738 -0.013 0.000 1.235 281 Q HN 0.148 nan 8.270 nan 0.000 0.419 282 S N 0.000 115.693 115.700 -0.011 0.000 2.498 282 S HA 0.000 4.472 4.470 0.003 0.000 0.327 282 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 282 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517