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 3dsq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFLTRRDPPL SSFWTKVQYQ RLKELNASGE QLEMGFSDAL SRDRAFQGIE DATA SEQUENCE HQLMSQGKRH LEQLRTVKHR PALLELEEKL AKALHQQGFV QVVTPTIITK DATA SEQUENCE SALAKMTXXX XHPLFSQVFW LDGKKCLRPM LAPNLYTLWR ELERLWDKPI DATA SEQUENCE RIFEIGTCYR KESQGAQHLN EFTMLNLTEL GTPLEERHQR LEDMARWVLE DATA SEQUENCE AAGIREFELV TESSVVXGDT VDVMKGDLEL ASGAMGPHFL DEKWEIFDPW DATA SEQUENCE VGLGFGLERL LMIREGTQHV QSMARSLSYL DGVRLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 F N 2.654 122.603 119.950 -0.002 0.000 2.725 2 F HA 0.310 4.833 4.527 -0.006 0.000 0.303 2 F C 1.865 177.664 175.800 -0.002 0.000 1.167 2 F CA 0.088 58.087 58.000 -0.002 0.000 1.403 2 F CB -0.607 38.392 39.000 -0.002 0.000 1.077 2 F HN 0.309 nan 8.300 nan 0.000 0.537 3 L N -0.992 120.316 121.223 0.141 0.000 1.989 3 L HA -0.077 4.259 4.340 -0.006 0.000 0.211 3 L C 0.987 177.888 176.870 0.052 0.000 1.071 3 L CA 0.878 55.767 54.840 0.082 0.000 0.749 3 L CB -2.299 39.792 42.059 0.053 0.000 0.890 3 L HN 0.283 nan 8.230 nan 0.000 0.431 4 T N -1.508 113.059 114.554 0.022 0.000 0.574 4 T HA -0.215 4.132 4.350 -0.006 0.000 0.770 4 T C 0.473 175.178 174.700 0.008 0.000 0.992 4 T CA 1.079 63.179 62.100 0.001 0.000 4.057 4 T CB -0.724 68.142 68.868 -0.004 0.000 2.291 4 T HN 0.638 nan 8.240 nan 0.000 0.395 5 R N 2.300 122.800 120.500 0.000 0.000 2.210 5 R HA 0.082 4.418 4.340 -0.006 0.000 0.203 5 R C 1.584 177.885 176.300 0.001 0.000 1.010 5 R CA 0.534 56.636 56.100 0.003 0.000 1.008 5 R CB 0.058 30.359 30.300 0.001 0.000 0.923 5 R HN 0.896 nan 8.270 nan 0.000 0.469 6 R N 2.394 122.891 120.500 -0.005 0.000 2.802 6 R HA -0.038 4.298 4.340 -0.006 0.000 0.264 6 R C -0.717 175.583 176.300 -0.001 0.000 0.996 6 R CA 0.195 56.291 56.100 -0.007 0.000 1.123 6 R CB 0.098 30.389 30.300 -0.016 0.000 0.996 6 R HN -0.069 nan 8.270 nan 0.000 0.444 7 D N 2.002 122.401 120.400 -0.001 0.000 2.358 7 D HA 0.200 4.836 4.640 -0.006 0.000 0.244 7 D C -1.896 174.404 176.300 -0.000 0.000 1.163 7 D CA -1.264 52.739 54.000 0.005 0.000 0.945 7 D CB -0.018 40.786 40.800 0.007 0.000 1.152 7 D HN 0.415 nan 8.370 nan 0.000 0.451 8 P HA 0.126 nan 4.420 nan 0.000 0.270 8 P C -2.367 174.920 177.300 -0.021 0.000 1.227 8 P CA -0.700 62.401 63.100 0.003 0.000 0.788 8 P CB -0.327 31.386 31.700 0.021 0.000 0.926 9 P HA 0.160 nan 4.420 nan 0.000 0.279 9 P C -0.231 177.002 177.300 -0.112 0.000 1.239 9 P CA -0.095 62.968 63.100 -0.061 0.000 0.789 9 P CB 0.492 32.163 31.700 -0.048 0.000 0.933 10 L N 0.860 121.984 121.223 -0.164 0.000 3.533 10 L HA -0.192 4.145 4.340 -0.006 0.000 0.477 10 L C 0.927 177.520 176.870 -0.460 0.000 1.306 10 L CA 0.110 54.767 54.840 -0.306 0.000 0.850 10 L CB -2.560 39.303 42.059 -0.327 0.000 1.654 10 L HN 0.377 nan 8.230 nan 0.000 0.863 11 S N -1.772 113.730 115.700 -0.331 0.000 2.528 11 S HA 0.059 4.525 4.470 -0.006 0.000 0.219 11 S C 0.995 175.324 174.600 -0.452 0.000 0.985 11 S CA 0.366 58.395 58.200 -0.285 0.000 0.914 11 S CB 0.340 63.513 63.200 -0.045 0.000 0.776 11 S HN 0.520 nan 8.310 nan 0.000 0.526 12 S N 2.383 117.811 115.700 -0.454 0.000 2.416 12 S HA 0.498 4.964 4.470 -0.006 0.000 0.287 12 S C -0.421 173.901 174.600 -0.465 0.000 1.139 12 S CA -0.357 57.678 58.200 -0.275 0.000 1.058 12 S CB 0.001 63.148 63.200 -0.088 0.000 0.967 12 S HN 0.199 nan 8.310 nan 0.000 0.495 13 F N 0.436 120.368 119.950 -0.031 0.000 2.525 13 F HA 0.530 5.053 4.527 -0.006 0.000 0.346 13 F C 0.423 176.235 175.800 0.021 0.000 1.072 13 F CA -1.543 56.392 58.000 -0.107 0.000 1.033 13 F CB 0.566 39.510 39.000 -0.094 0.000 1.324 13 F HN 0.508 nan 8.300 nan 0.000 0.491 14 W N 0.874 122.415 121.300 0.402 0.000 2.209 14 W HA 0.303 4.959 4.660 -0.006 0.000 0.344 14 W C 0.537 177.146 176.519 0.150 0.000 1.285 14 W CA -0.718 56.778 57.345 0.251 0.000 1.267 14 W CB 0.153 29.812 29.460 0.332 0.000 1.167 14 W HN 0.395 nan 8.180 nan 0.000 0.574 15 T N -0.450 114.300 114.554 0.327 0.000 2.868 15 T HA 0.118 4.464 4.350 -0.006 0.000 0.292 15 T C 1.037 175.839 174.700 0.169 0.000 1.028 15 T CA -0.838 61.359 62.100 0.162 0.000 1.059 15 T CB 1.488 70.390 68.868 0.056 0.000 0.991 15 T HN 0.422 nan 8.240 nan 0.000 0.531 16 K N 0.762 121.228 120.400 0.110 0.000 2.113 16 K HA -0.103 4.214 4.320 -0.006 0.000 0.208 16 K C 1.880 178.566 176.600 0.144 0.000 1.047 16 K CA 1.707 58.065 56.287 0.118 0.000 0.928 16 K CB -1.121 31.419 32.500 0.065 0.000 0.716 16 K HN 0.513 nan 8.250 nan 0.000 0.446 17 V N 0.461 120.414 119.914 0.065 0.000 2.453 17 V HA -0.217 3.900 4.120 -0.006 0.000 0.247 17 V C 1.961 178.031 176.094 -0.040 0.000 1.048 17 V CA 1.793 64.107 62.300 0.024 0.000 1.049 17 V CB -0.235 31.578 31.823 -0.017 0.000 0.672 17 V HN 0.474 nan 8.190 nan 0.000 0.457 18 Q N -1.334 118.374 119.800 -0.154 0.000 2.083 18 Q HA -0.213 4.123 4.340 -0.006 0.000 0.198 18 Q C 2.116 178.037 176.000 -0.132 0.000 0.969 18 Q CA 2.132 57.664 55.803 -0.453 0.000 0.838 18 Q CB -0.315 28.013 28.738 -0.683 0.000 0.900 18 Q HN 0.817 nan 8.270 nan 0.000 0.436 19 Y N 1.708 121.971 120.300 -0.063 0.000 2.128 19 Y HA -0.318 4.229 4.550 -0.006 0.000 0.284 19 Y C 2.503 178.417 175.900 0.023 0.000 1.154 19 Y CA 2.118 60.228 58.100 0.016 0.000 1.149 19 Y CB -0.062 38.499 38.460 0.168 0.000 0.976 19 Y HN 0.096 nan 8.280 nan 0.000 0.505 20 Q N -0.218 119.700 119.800 0.197 0.000 2.084 20 Q HA -0.273 4.063 4.340 -0.006 0.000 0.202 20 Q C 2.359 178.409 176.000 0.083 0.000 0.978 20 Q CA 1.705 57.607 55.803 0.164 0.000 0.844 20 Q CB -0.190 28.669 28.738 0.203 0.000 0.898 20 Q HN 0.292 nan 8.270 nan 0.000 0.426 21 R N 0.627 121.167 120.500 0.067 0.000 2.073 21 R HA -0.081 4.255 4.340 -0.006 0.000 0.234 21 R C 2.148 178.445 176.300 -0.004 0.000 1.134 21 R CA 1.583 57.729 56.100 0.077 0.000 0.952 21 R CB -0.802 29.618 30.300 0.200 0.000 0.850 21 R HN 0.384 nan 8.270 nan 0.000 0.433 22 L N 0.288 121.468 121.223 -0.071 0.000 2.131 22 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 22 L C 2.535 179.277 176.870 -0.213 0.000 1.092 22 L CA 1.463 56.192 54.840 -0.184 0.000 0.759 22 L CB -0.424 41.448 42.059 -0.310 0.000 0.903 22 L HN 0.227 nan 8.230 nan 0.000 0.435 23 K N 0.218 120.453 120.400 -0.275 0.000 2.062 23 K HA -0.145 4.172 4.320 -0.006 0.000 0.205 23 K C 1.951 178.389 176.600 -0.270 0.000 1.051 23 K CA 1.203 57.258 56.287 -0.386 0.000 0.941 23 K CB 0.052 32.209 32.500 -0.572 0.000 0.719 23 K HN 0.383 nan 8.250 nan 0.000 0.440 24 E N 0.581 120.773 120.200 -0.014 0.000 2.153 24 E HA -0.157 4.189 4.350 -0.006 0.000 0.194 24 E C 1.482 178.165 176.600 0.139 0.000 0.988 24 E CA 0.780 57.329 56.400 0.250 0.000 0.811 24 E CB 0.006 29.814 29.700 0.181 0.000 0.746 24 E HN 0.267 nan 8.360 nan 0.000 0.466 25 L N 0.957 122.180 121.223 -0.001 0.000 2.627 25 L HA 0.084 4.420 4.340 -0.006 0.000 0.232 25 L C -0.103 176.733 176.870 -0.056 0.000 1.150 25 L CA -0.265 54.554 54.840 -0.035 0.000 0.917 25 L CB -0.326 41.682 42.059 -0.085 0.000 1.104 25 L HN 0.082 nan 8.230 nan 0.000 0.445 26 N N 0.642 119.301 118.700 -0.068 0.000 2.738 26 N HA -0.162 4.574 4.740 -0.006 0.000 0.249 26 N C 0.286 175.740 175.510 -0.095 0.000 1.047 26 N CA 0.861 53.856 53.050 -0.092 0.000 0.707 26 N CB -0.878 37.566 38.487 -0.073 0.000 0.937 26 N HN 0.434 nan 8.380 nan 0.000 0.545 27 A N 0.153 122.905 122.820 -0.113 0.000 2.366 27 A HA 0.519 4.836 4.320 -0.006 0.000 0.250 27 A C 1.012 178.562 177.584 -0.057 0.000 1.099 27 A CA 0.285 52.273 52.037 -0.082 0.000 0.794 27 A CB 0.350 19.291 19.000 -0.098 0.000 1.056 27 A HN 0.551 nan 8.150 nan 0.000 0.499 28 S N -0.095 115.599 115.700 -0.010 0.000 2.632 28 S HA 0.443 4.909 4.470 -0.006 0.000 0.267 28 S C 1.289 175.910 174.600 0.034 0.000 1.276 28 S CA -0.160 58.045 58.200 0.008 0.000 0.998 28 S CB 1.068 64.284 63.200 0.027 0.000 0.953 28 S HN 1.357 nan 8.310 nan 0.000 0.547 29 G N -0.021 108.801 108.800 0.036 0.000 2.432 29 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.219 29 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.219 29 G C 1.163 176.126 174.900 0.105 0.000 1.135 29 G CA 0.842 45.982 45.100 0.067 0.000 0.767 29 G HN 0.881 nan 8.290 nan 0.000 0.550 30 E N 0.077 120.331 120.200 0.090 0.000 2.047 30 E HA -0.146 4.200 4.350 -0.006 0.000 0.191 30 E C 2.542 179.237 176.600 0.159 0.000 0.987 30 E CA 0.932 57.393 56.400 0.101 0.000 0.799 30 E CB -0.108 29.635 29.700 0.072 0.000 0.752 30 E HN 0.557 nan 8.360 nan 0.000 0.449 31 Q N 0.167 120.074 119.800 0.180 0.000 2.124 31 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 31 Q C 2.385 178.690 176.000 0.509 0.000 0.977 31 Q CA 1.173 57.155 55.803 0.298 0.000 0.850 31 Q CB -0.069 28.797 28.738 0.214 0.000 0.901 31 Q HN 0.374 nan 8.270 nan 0.000 0.429 32 L N 0.691 122.134 121.223 0.368 0.000 2.201 32 L HA -0.138 4.198 4.340 -0.006 0.000 0.212 32 L C 1.394 178.628 176.870 0.607 0.000 1.105 32 L CA 0.666 55.800 54.840 0.489 0.000 0.775 32 L CB -0.101 42.075 42.059 0.194 0.000 0.913 32 L HN 0.168 nan 8.230 nan 0.000 0.440 33 E N -0.319 120.098 120.200 0.362 0.000 2.451 33 E HA 0.185 4.532 4.350 -0.006 0.000 0.194 33 E C 0.315 177.008 176.600 0.156 0.000 1.027 33 E CA 0.009 56.553 56.400 0.240 0.000 0.914 33 E CB 0.216 30.006 29.700 0.149 0.000 1.054 33 E HN 0.427 nan 8.360 nan 0.000 0.461 34 M N 0.567 120.207 119.600 0.067 0.000 2.228 34 M HA 0.262 4.739 4.480 -0.006 0.000 0.351 34 M C 0.748 176.664 176.300 -0.640 0.000 1.233 34 M CA 0.165 55.298 55.300 -0.278 0.000 1.129 34 M CB 1.072 33.532 32.600 -0.234 0.000 1.604 34 M HN -0.060 nan 8.290 nan 0.000 0.457 35 G N 2.288 110.557 108.800 -0.885 0.000 2.453 35 G HA2 0.816 4.772 3.960 -0.006 0.000 0.323 35 G HA3 0.816 4.772 3.960 -0.006 0.000 0.323 35 G C -1.576 172.497 174.900 -1.377 0.000 1.198 35 G CA -0.466 43.911 45.100 -1.206 0.000 0.959 35 G HN 0.568 nan 8.290 nan 0.000 0.482 36 F N -0.727 118.899 119.950 -0.539 0.000 2.640 36 F HA 0.415 4.938 4.527 -0.006 0.000 0.324 36 F C 1.440 177.084 175.800 -0.261 0.000 1.077 36 F CA -0.766 57.044 58.000 -0.317 0.000 0.965 36 F CB 2.109 40.956 39.000 -0.256 0.000 1.351 36 F HN 0.378 nan 8.300 nan 0.000 0.487 37 S N -0.449 115.265 115.700 0.023 0.000 2.447 37 S HA -0.030 4.436 4.470 -0.006 0.000 0.233 37 S C -0.469 174.123 174.600 -0.013 0.000 1.006 37 S CA 1.338 59.525 58.200 -0.021 0.000 0.957 37 S CB -0.776 62.422 63.200 -0.002 0.000 0.773 37 S HN 0.770 nan 8.310 nan 0.000 0.507 38 D N -2.625 117.785 120.400 0.017 0.000 2.710 38 D HA 0.598 5.234 4.640 -0.006 0.000 0.276 38 D C 0.351 176.652 176.300 0.003 0.000 1.267 38 D CA -0.243 53.758 54.000 0.002 0.000 0.772 38 D CB 0.562 41.362 40.800 -0.000 0.000 1.299 38 D HN -0.126 nan 8.370 nan 0.000 0.421 39 A N -0.019 122.800 122.820 -0.002 0.000 1.902 39 A HA -0.078 4.238 4.320 -0.006 0.000 0.217 39 A C 2.006 179.579 177.584 -0.019 0.000 1.181 39 A CA 1.343 53.378 52.037 -0.003 0.000 0.623 39 A CB -1.022 17.983 19.000 0.008 0.000 0.818 39 A HN 0.570 nan 8.150 nan 0.000 0.443 40 L N -0.481 120.733 121.223 -0.015 0.000 2.046 40 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 40 L C 2.842 179.686 176.870 -0.044 0.000 1.077 40 L CA 1.512 56.342 54.840 -0.018 0.000 0.747 40 L CB -0.486 41.568 42.059 -0.008 0.000 0.896 40 L HN 0.330 nan 8.230 nan 0.000 0.432 41 S N -0.525 115.144 115.700 -0.052 0.000 2.382 41 S HA -0.168 4.298 4.470 -0.006 0.000 0.228 41 S C 2.053 176.470 174.600 -0.304 0.000 1.027 41 S CA 1.039 59.188 58.200 -0.085 0.000 0.991 41 S CB -0.288 62.915 63.200 0.004 0.000 0.823 41 S HN 0.370 nan 8.310 nan 0.000 0.469 42 R N 1.660 121.934 120.500 -0.377 0.000 2.066 42 R HA -0.118 4.219 4.340 -0.006 0.000 0.232 42 R C 1.057 177.228 176.300 -0.216 0.000 1.131 42 R CA 1.834 57.477 56.100 -0.762 0.000 0.955 42 R CB -0.762 29.349 30.300 -0.315 0.000 0.851 42 R HN 0.217 nan 8.270 nan 0.000 0.432 43 D N 0.619 120.997 120.400 -0.038 0.000 2.123 43 D HA -0.190 4.446 4.640 -0.006 0.000 0.196 43 D C 2.014 178.380 176.300 0.110 0.000 0.992 43 D CA 1.237 55.290 54.000 0.089 0.000 0.833 43 D CB -0.369 40.458 40.800 0.044 0.000 0.954 43 D HN 0.303 nan 8.370 nan 0.000 0.455 44 R N 0.834 121.336 120.500 0.003 0.000 2.073 44 R HA -0.122 4.215 4.340 -0.006 0.000 0.234 44 R C 2.072 178.374 176.300 0.003 0.000 1.134 44 R CA 1.648 57.748 56.100 -0.001 0.000 0.952 44 R CB -0.291 29.992 30.300 -0.028 0.000 0.850 44 R HN 0.127 nan 8.270 nan 0.000 0.433 45 A N 0.817 123.594 122.820 -0.072 0.000 1.908 45 A HA -0.206 4.111 4.320 -0.006 0.000 0.218 45 A C 2.026 179.702 177.584 0.153 0.000 1.181 45 A CA 1.418 53.458 52.037 0.004 0.000 0.627 45 A CB -0.904 17.954 19.000 -0.238 0.000 0.818 45 A HN 0.579 nan 8.150 nan 0.000 0.445 46 F N 0.606 120.609 119.950 0.089 0.000 2.091 46 F HA -0.272 4.251 4.527 -0.006 0.000 0.299 46 F C 2.399 178.151 175.800 -0.080 0.000 1.103 46 F CA 2.453 60.409 58.000 -0.074 0.000 1.228 46 F CB -0.591 38.355 39.000 -0.089 0.000 0.984 46 F HN 0.380 nan 8.300 nan 0.000 0.477 47 Q N -0.139 119.577 119.800 -0.141 0.000 2.096 47 Q HA -0.144 4.193 4.340 -0.006 0.000 0.204 47 Q C 2.444 178.331 176.000 -0.188 0.000 0.982 47 Q CA 1.718 57.396 55.803 -0.208 0.000 0.850 47 Q CB -0.769 27.958 28.738 -0.019 0.000 0.901 47 Q HN 0.591 nan 8.270 nan 0.000 0.422 48 G N 0.537 109.279 108.800 -0.098 0.000 2.402 48 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.216 48 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.216 48 G C 1.367 176.248 174.900 -0.031 0.000 1.162 48 G CA 0.722 45.798 45.100 -0.040 0.000 0.777 48 G HN 0.324 nan 8.290 nan 0.000 0.539 49 I N 0.424 120.945 120.570 -0.082 0.000 2.202 49 I HA -0.122 4.044 4.170 -0.006 0.000 0.242 49 I C 2.656 178.650 176.117 -0.204 0.000 1.091 49 I CA 1.388 62.634 61.300 -0.091 0.000 1.368 49 I CB -0.250 37.724 38.000 -0.044 0.000 1.058 49 I HN 0.307 nan 8.210 nan 0.000 0.410 50 E N 0.775 120.721 120.200 -0.423 0.000 2.058 50 E HA -0.363 3.983 4.350 -0.006 0.000 0.194 50 E C 2.195 178.662 176.600 -0.221 0.000 0.997 50 E CA 1.938 58.074 56.400 -0.441 0.000 0.801 50 E CB -0.187 29.063 29.700 -0.751 0.000 0.746 50 E HN 0.514 nan 8.360 nan 0.000 0.450 51 H N 0.282 119.210 119.070 -0.236 0.000 2.321 51 H HA -0.214 4.339 4.556 -0.006 0.000 0.295 51 H C 2.148 177.414 175.328 -0.104 0.000 1.102 51 H CA 2.587 58.550 56.048 -0.142 0.000 1.266 51 H CB -0.206 29.489 29.762 -0.112 0.000 1.363 51 H HN 0.158 nan 8.280 nan 0.000 0.492 52 Q N 0.218 119.960 119.800 -0.096 0.000 2.119 52 Q HA -0.047 4.289 4.340 -0.006 0.000 0.201 52 Q C 2.306 178.224 176.000 -0.135 0.000 0.972 52 Q CA 1.689 57.426 55.803 -0.111 0.000 0.847 52 Q CB -0.336 28.389 28.738 -0.022 0.000 0.903 52 Q HN 0.651 nan 8.270 nan 0.000 0.433 53 L N -0.698 120.445 121.223 -0.133 0.000 2.093 53 L HA -0.106 4.230 4.340 -0.006 0.000 0.208 53 L C 2.468 179.262 176.870 -0.127 0.000 1.085 53 L CA 1.094 55.862 54.840 -0.120 0.000 0.755 53 L CB -0.416 41.567 42.059 -0.126 0.000 0.904 53 L HN 0.326 nan 8.230 nan 0.000 0.435 54 M N -0.963 118.540 119.600 -0.162 0.000 2.159 54 M HA -0.201 4.275 4.480 -0.006 0.000 0.263 54 M C 2.617 178.827 176.300 -0.150 0.000 1.063 54 M CA 1.688 56.900 55.300 -0.148 0.000 1.110 54 M CB -0.376 32.127 32.600 -0.160 0.000 1.374 54 M HN 0.204 nan 8.290 nan 0.000 0.411 55 S N 0.223 115.794 115.700 -0.215 0.000 2.356 55 S HA -0.209 4.257 4.470 -0.006 0.000 0.223 55 S C 1.854 176.396 174.600 -0.096 0.000 1.032 55 S CA 1.558 59.650 58.200 -0.181 0.000 1.005 55 S CB -0.152 62.909 63.200 -0.232 0.000 0.867 55 S HN 0.499 nan 8.310 nan 0.000 0.449 56 Q N -0.081 119.668 119.800 -0.084 0.000 2.096 56 Q HA -0.064 4.272 4.340 -0.006 0.000 0.204 56 Q C 2.373 178.365 176.000 -0.013 0.000 0.982 56 Q CA 1.420 57.197 55.803 -0.043 0.000 0.850 56 Q CB -0.707 28.000 28.738 -0.050 0.000 0.901 56 Q HN 0.714 nan 8.270 nan 0.000 0.422 57 G N 1.053 109.836 108.800 -0.028 0.000 2.418 57 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.217 57 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.217 57 G C 1.257 176.180 174.900 0.038 0.000 1.158 57 G CA 0.744 45.850 45.100 0.011 0.000 0.771 57 G HN 0.207 nan 8.290 nan 0.000 0.545 58 K N -0.022 120.374 120.400 -0.006 0.000 2.097 58 K HA -0.002 4.315 4.320 -0.006 0.000 0.206 58 K C 2.755 179.356 176.600 0.002 0.000 1.049 58 K CA 0.788 57.069 56.287 -0.010 0.000 0.933 58 K CB -0.118 32.361 32.500 -0.036 0.000 0.717 58 K HN 0.171 nan 8.250 nan 0.000 0.442 59 R N -0.469 120.035 120.500 0.008 0.000 2.081 59 R HA -0.156 4.180 4.340 -0.006 0.000 0.235 59 R C 2.284 178.602 176.300 0.030 0.000 1.131 59 R CA 1.591 57.697 56.100 0.010 0.000 0.960 59 R CB -0.457 29.850 30.300 0.012 0.000 0.856 59 R HN 0.307 nan 8.270 nan 0.000 0.436 60 H N 1.011 120.062 119.070 -0.031 0.000 2.352 60 H HA -0.061 4.491 4.556 -0.006 0.000 0.299 60 H C 1.908 177.219 175.328 -0.027 0.000 1.097 60 H CA 1.618 57.651 56.048 -0.026 0.000 1.311 60 H CB -0.189 29.562 29.762 -0.018 0.000 1.377 60 H HN 0.057 nan 8.280 nan 0.000 0.504 61 L N 0.064 121.280 121.223 -0.011 0.000 2.131 61 L HA -0.139 4.197 4.340 -0.006 0.000 0.210 61 L C 2.425 179.236 176.870 -0.097 0.000 1.092 61 L CA 1.044 55.846 54.840 -0.063 0.000 0.759 61 L CB -0.285 41.771 42.059 -0.006 0.000 0.903 61 L HN 0.348 nan 8.230 nan 0.000 0.435 62 E N -0.068 120.084 120.200 -0.079 0.000 2.077 62 E HA -0.289 4.057 4.350 -0.006 0.000 0.193 62 E C 2.006 178.534 176.600 -0.120 0.000 0.989 62 E CA 1.137 57.490 56.400 -0.079 0.000 0.800 62 E CB -0.167 29.501 29.700 -0.054 0.000 0.746 62 E HN 0.537 nan 8.360 nan 0.000 0.452 63 Q N 0.356 120.063 119.800 -0.154 0.000 2.096 63 Q HA -0.158 4.178 4.340 -0.006 0.000 0.204 63 Q C 2.202 178.066 176.000 -0.228 0.000 0.982 63 Q CA 1.021 56.712 55.803 -0.187 0.000 0.850 63 Q CB -0.099 28.503 28.738 -0.228 0.000 0.901 63 Q HN 0.226 nan 8.270 nan 0.000 0.422 64 L N 1.429 122.506 121.223 -0.242 0.000 2.056 64 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 64 L C 2.322 179.065 176.870 -0.212 0.000 1.078 64 L CA 2.237 56.950 54.840 -0.211 0.000 0.749 64 L CB -0.723 41.237 42.059 -0.164 0.000 0.901 64 L HN 0.366 nan 8.230 nan 0.000 0.433 65 R N -0.587 119.815 120.500 -0.163 0.000 2.115 65 R HA -0.060 4.276 4.340 -0.006 0.000 0.226 65 R C 1.802 177.983 176.300 -0.199 0.000 1.100 65 R CA 1.604 57.629 56.100 -0.125 0.000 0.980 65 R CB -0.826 29.441 30.300 -0.055 0.000 0.875 65 R HN 0.507 nan 8.270 nan 0.000 0.445 66 T N -3.196 111.218 114.554 -0.233 0.000 2.990 66 T HA 0.267 4.614 4.350 -0.006 0.000 0.250 66 T C 1.509 176.023 174.700 -0.309 0.000 1.041 66 T CA -0.039 61.941 62.100 -0.202 0.000 1.010 66 T CB 0.448 69.262 68.868 -0.090 0.000 1.003 66 T HN 0.043 nan 8.240 nan 0.000 0.499 67 V N 1.067 120.755 119.914 -0.378 0.000 3.050 67 V HA 0.260 4.376 4.120 -0.006 0.000 0.223 67 V C 2.444 178.338 176.094 -0.334 0.000 1.162 67 V CA 0.296 62.426 62.300 -0.283 0.000 1.247 67 V CB -0.270 31.456 31.823 -0.161 0.000 1.125 67 V HN 0.164 nan 8.190 nan 0.000 0.508 68 K N -1.189 119.050 120.400 -0.268 0.000 2.025 68 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 68 K C 0.959 177.522 176.600 -0.062 0.000 1.049 68 K CA 1.507 57.710 56.287 -0.141 0.000 0.933 68 K CB -0.137 32.300 32.500 -0.105 0.000 0.714 68 K HN 0.490 nan 8.250 nan 0.000 0.438 69 H N -0.148 118.901 119.070 -0.035 0.000 3.415 69 H HA -0.151 4.403 4.556 -0.004 0.000 0.213 69 H C -0.345 174.970 175.328 -0.022 0.000 1.091 69 H CA 1.636 57.669 56.048 -0.026 0.000 1.182 69 H CB -1.321 28.429 29.762 -0.020 0.000 1.160 69 H HN 0.463 nan 8.280 nan 0.000 0.319 70 R N -0.848 119.681 120.500 0.048 0.000 2.604 70 R HA 0.476 4.812 4.340 -0.006 0.000 0.261 70 R C -3.499 172.803 176.300 0.004 0.000 1.080 70 R CA -1.645 54.472 56.100 0.030 0.000 0.917 70 R CB 2.469 32.790 30.300 0.035 0.000 1.252 70 R HN -0.166 nan 8.270 nan 0.000 0.456 71 P HA 0.044 nan 4.420 nan 0.000 0.274 71 P C 0.488 177.797 177.300 0.015 0.000 1.246 71 P CA 0.034 63.143 63.100 0.015 0.000 0.795 71 P CB 1.065 32.781 31.700 0.025 0.000 1.006 72 A N 1.544 124.380 122.820 0.027 0.000 1.927 72 A HA -0.232 4.084 4.320 -0.006 0.000 0.220 72 A C 2.070 179.656 177.584 0.003 0.000 1.185 72 A CA 2.056 54.105 52.037 0.020 0.000 0.639 72 A CB -1.687 17.334 19.000 0.035 0.000 0.820 72 A HN 0.551 nan 8.150 nan 0.000 0.451 73 L N -0.361 120.863 121.223 0.001 0.000 2.012 73 L HA -0.134 4.203 4.340 -0.006 0.000 0.210 73 L C 2.299 179.162 176.870 -0.013 0.000 1.073 73 L CA 1.842 56.676 54.840 -0.010 0.000 0.748 73 L CB -0.476 41.575 42.059 -0.012 0.000 0.891 73 L HN 0.429 nan 8.230 nan 0.000 0.431 74 L N -0.871 120.349 121.223 -0.006 0.000 2.109 74 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 74 L C 2.553 179.419 176.870 -0.007 0.000 1.086 74 L CA 1.416 56.252 54.840 -0.006 0.000 0.760 74 L CB -0.559 41.501 42.059 0.001 0.000 0.910 74 L HN 0.442 nan 8.230 nan 0.000 0.437 75 E N 0.623 120.819 120.200 -0.005 0.000 2.072 75 E HA -0.224 4.122 4.350 -0.006 0.000 0.191 75 E C 2.370 178.957 176.600 -0.021 0.000 0.985 75 E CA 0.790 57.185 56.400 -0.008 0.000 0.801 75 E CB 0.106 29.803 29.700 -0.005 0.000 0.750 75 E HN 0.417 nan 8.360 nan 0.000 0.452 76 L N 0.939 122.146 121.223 -0.026 0.000 2.046 76 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 76 L C 2.200 179.035 176.870 -0.059 0.000 1.077 76 L CA 1.617 56.429 54.840 -0.046 0.000 0.747 76 L CB -0.304 41.728 42.059 -0.044 0.000 0.896 76 L HN 0.252 nan 8.230 nan 0.000 0.432 77 E N -0.348 119.827 120.200 -0.041 0.000 2.058 77 E HA -0.318 4.029 4.350 -0.006 0.000 0.194 77 E C 1.981 178.561 176.600 -0.033 0.000 0.997 77 E CA 1.647 58.026 56.400 -0.036 0.000 0.801 77 E CB -0.038 29.651 29.700 -0.019 0.000 0.746 77 E HN 0.507 nan 8.360 nan 0.000 0.450 78 E N 0.836 121.022 120.200 -0.023 0.000 2.106 78 E HA -0.230 4.116 4.350 -0.006 0.000 0.192 78 E C 2.014 178.585 176.600 -0.048 0.000 0.984 78 E CA 1.017 57.407 56.400 -0.016 0.000 0.806 78 E CB 0.117 29.817 29.700 -0.000 0.000 0.750 78 E HN -0.092 nan 8.360 nan 0.000 0.458 79 K N 0.835 121.199 120.400 -0.059 0.000 2.032 79 K HA -0.135 4.182 4.320 -0.006 0.000 0.209 79 K C 2.049 178.567 176.600 -0.137 0.000 1.048 79 K CA 1.373 57.612 56.287 -0.080 0.000 0.927 79 K CB -0.363 32.095 32.500 -0.069 0.000 0.712 79 K HN 0.170 nan 8.250 nan 0.000 0.441 80 L N -0.199 120.925 121.223 -0.165 0.000 2.093 80 L HA -0.057 4.279 4.340 -0.006 0.000 0.208 80 L C 2.515 179.178 176.870 -0.346 0.000 1.085 80 L CA 1.099 55.784 54.840 -0.258 0.000 0.755 80 L CB -0.699 41.201 42.059 -0.265 0.000 0.904 80 L HN 0.288 nan 8.230 nan 0.000 0.435 81 A N 0.521 123.191 122.820 -0.250 0.000 1.858 81 A HA -0.220 4.097 4.320 -0.006 0.000 0.216 81 A C 2.339 179.493 177.584 -0.718 0.000 1.190 81 A CA 1.711 53.539 52.037 -0.349 0.000 0.617 81 A CB -0.379 18.571 19.000 -0.083 0.000 0.827 81 A HN 0.294 nan 8.150 nan 0.000 0.443 82 K N -0.310 119.883 120.400 -0.345 0.000 2.063 82 K HA -0.119 4.198 4.320 -0.006 0.000 0.208 82 K C 2.268 178.751 176.600 -0.195 0.000 1.048 82 K CA 1.228 57.417 56.287 -0.164 0.000 0.928 82 K CB -0.375 32.103 32.500 -0.037 0.000 0.713 82 K HN 0.448 nan 8.250 nan 0.000 0.442 83 A N 1.196 123.870 122.820 -0.244 0.000 1.972 83 A HA -0.125 4.192 4.320 -0.006 0.000 0.219 83 A C 2.047 179.419 177.584 -0.353 0.000 1.169 83 A CA 1.295 53.185 52.037 -0.245 0.000 0.635 83 A CB -0.475 18.392 19.000 -0.221 0.000 0.810 83 A HN 0.176 nan 8.150 nan 0.000 0.446 84 L N -2.075 118.846 121.223 -0.503 0.000 2.270 84 L HA -0.041 4.296 4.340 -0.006 0.000 0.210 84 L C 2.308 179.104 176.870 -0.125 0.000 1.104 84 L CA 0.775 55.273 54.840 -0.571 0.000 0.804 84 L CB -0.563 40.759 42.059 -1.228 0.000 0.937 84 L HN 0.523 nan 8.230 nan 0.000 0.450 85 H N -0.342 118.699 119.070 -0.048 0.000 2.389 85 H HA -0.131 4.422 4.556 -0.005 0.000 0.299 85 H C 1.917 177.233 175.328 -0.021 0.000 1.081 85 H CA 0.846 56.930 56.048 0.059 0.000 1.345 85 H CB 0.211 30.014 29.762 0.068 0.000 1.393 85 H HN 0.398 nan 8.280 nan 0.000 0.520 86 Q N 0.295 120.115 119.800 0.032 0.000 2.436 86 Q HA -0.073 4.263 4.340 -0.006 0.000 0.209 86 Q C 0.999 176.928 176.000 -0.119 0.000 0.965 86 Q CA 0.562 56.339 55.803 -0.043 0.000 0.910 86 Q CB 0.389 29.084 28.738 -0.071 0.000 0.980 86 Q HN 0.509 nan 8.270 nan 0.000 0.491 87 Q N -0.897 118.802 119.800 -0.168 0.000 2.188 87 Q HA 0.167 4.503 4.340 -0.006 0.000 0.212 87 Q C 0.758 176.665 176.000 -0.155 0.000 0.846 87 Q CA 0.438 56.074 55.803 -0.279 0.000 0.989 87 Q CB 1.333 29.659 28.738 -0.687 0.000 1.114 87 Q HN 0.486 nan 8.270 nan 0.000 0.488 88 G N 0.964 109.725 108.800 -0.065 0.000 2.184 88 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.264 88 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.264 88 G C -0.087 174.772 174.900 -0.069 0.000 0.975 88 G CA -0.163 44.879 45.100 -0.097 0.000 0.642 88 G HN 0.314 nan 8.290 nan 0.000 0.536 89 F N 0.469 120.435 119.950 0.025 0.000 2.495 89 F HA 0.473 4.995 4.527 -0.007 0.000 0.365 89 F C 1.004 177.037 175.800 0.389 0.000 1.090 89 F CA -0.307 57.812 58.000 0.198 0.000 1.235 89 F CB 1.393 40.474 39.000 0.134 0.000 1.119 89 F HN -0.045 nan 8.300 nan 0.000 0.562 90 V N 4.432 124.633 119.914 0.479 0.000 2.406 90 V HA 0.151 4.267 4.120 -0.006 0.000 0.272 90 V C 0.063 176.273 176.094 0.194 0.000 1.043 90 V CA -0.725 61.770 62.300 0.325 0.000 0.915 90 V CB 1.089 33.087 31.823 0.292 0.000 0.988 90 V HN 0.693 nan 8.190 nan 0.000 0.466 91 Q N 3.859 123.637 119.800 -0.037 0.000 2.288 91 Q HA 0.575 4.911 4.340 -0.006 0.000 0.254 91 Q C -0.658 175.157 176.000 -0.308 0.000 0.932 91 Q CA -0.387 55.026 55.803 -0.650 0.000 0.902 91 Q CB 1.682 30.096 28.738 -0.540 0.000 1.203 91 Q HN 0.770 nan 8.270 nan 0.000 0.415 92 V N 0.906 120.617 119.914 -0.338 0.000 3.001 92 V HA 0.814 4.930 4.120 -0.006 0.000 0.314 92 V C -1.164 174.822 176.094 -0.180 0.000 1.099 92 V CA -0.917 61.275 62.300 -0.181 0.000 0.989 92 V CB 1.909 33.656 31.823 -0.127 0.000 1.040 92 V HN 0.532 nan 8.190 nan 0.000 0.434 93 V N 3.205 123.045 119.914 -0.124 0.000 2.447 93 V HA 0.788 4.904 4.120 -0.006 0.000 0.292 93 V C 0.042 176.083 176.094 -0.089 0.000 1.021 93 V CA 0.793 63.030 62.300 -0.106 0.000 0.850 93 V CB 1.661 33.434 31.823 -0.084 0.000 1.005 93 V HN 1.498 nan 8.190 nan 0.000 0.426 94 T N 4.539 119.037 114.554 -0.094 0.000 2.940 94 T HA 0.756 5.102 4.350 -0.006 0.000 0.288 94 T C -2.859 171.799 174.700 -0.071 0.000 1.045 94 T CA -2.203 59.846 62.100 -0.085 0.000 1.018 94 T CB 1.577 70.381 68.868 -0.106 0.000 1.151 94 T HN 0.496 nan 8.240 nan 0.000 0.529 95 P HA 0.131 nan 4.420 nan 0.000 0.264 95 P C 1.033 178.301 177.300 -0.053 0.000 1.183 95 P CA -0.115 62.954 63.100 -0.052 0.000 0.763 95 P CB 0.421 32.094 31.700 -0.046 0.000 0.807 96 T N -0.522 114.007 114.554 -0.043 0.000 3.067 96 T HA 0.162 4.508 4.350 -0.006 0.000 0.257 96 T C 0.723 175.382 174.700 -0.069 0.000 1.105 96 T CA 0.289 62.374 62.100 -0.025 0.000 1.104 96 T CB -0.254 68.633 68.868 0.033 0.000 0.925 96 T HN 0.217 nan 8.240 nan 0.000 0.498 97 I N 3.286 123.810 120.570 -0.077 0.000 2.304 97 I HA 0.469 4.635 4.170 -0.006 0.000 0.291 97 I C 0.042 176.121 176.117 -0.065 0.000 1.018 97 I CA -1.250 59.996 61.300 -0.090 0.000 1.260 97 I CB 1.072 39.027 38.000 -0.075 0.000 1.390 97 I HN 0.326 nan 8.210 nan 0.000 0.475 98 I N 2.535 123.059 120.570 -0.075 0.000 3.133 98 I HA 0.695 4.861 4.170 -0.006 0.000 0.311 98 I C 0.264 176.367 176.117 -0.022 0.000 1.072 98 I CA -0.593 60.681 61.300 -0.044 0.000 1.015 98 I CB 2.154 40.125 38.000 -0.048 0.000 1.233 98 I HN 0.476 nan 8.210 nan 0.000 0.473 99 T N -1.036 113.531 114.554 0.021 0.000 2.902 99 T HA 0.289 4.636 4.350 -0.006 0.000 0.280 99 T C 0.723 175.477 174.700 0.090 0.000 0.992 99 T CA -0.567 61.571 62.100 0.063 0.000 1.015 99 T CB 1.767 70.671 68.868 0.060 0.000 1.044 99 T HN 0.903 nan 8.240 nan 0.000 0.520 100 K N 0.486 120.994 120.400 0.180 0.000 2.097 100 K HA -0.098 4.218 4.320 -0.006 0.000 0.206 100 K C 2.247 178.944 176.600 0.163 0.000 1.049 100 K CA 1.358 57.788 56.287 0.238 0.000 0.933 100 K CB -0.416 32.234 32.500 0.249 0.000 0.717 100 K HN 0.585 nan 8.250 nan 0.000 0.442 101 S N 0.650 116.416 115.700 0.110 0.000 2.368 101 S HA -0.114 4.352 4.470 -0.006 0.000 0.224 101 S C 2.049 176.669 174.600 0.035 0.000 1.029 101 S CA 1.081 59.317 58.200 0.061 0.000 0.988 101 S CB -0.251 62.952 63.200 0.004 0.000 0.838 101 S HN 0.521 nan 8.310 nan 0.000 0.462 102 A N 2.013 124.878 122.820 0.075 0.000 1.877 102 A HA -0.028 4.288 4.320 -0.006 0.000 0.216 102 A C 2.096 179.828 177.584 0.245 0.000 1.186 102 A CA 1.128 53.283 52.037 0.197 0.000 0.620 102 A CB -0.838 18.312 19.000 0.249 0.000 0.822 102 A HN 0.420 nan 8.150 nan 0.000 0.443 103 L N -0.412 120.891 121.223 0.134 0.000 2.042 103 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 103 L C 2.808 179.818 176.870 0.234 0.000 1.076 103 L CA 2.296 57.191 54.840 0.092 0.000 0.749 103 L CB -1.219 40.750 42.059 -0.150 0.000 0.893 103 L HN 0.446 nan 8.230 nan 0.000 0.432 104 A N 0.082 123.082 122.820 0.300 0.000 1.908 104 A HA -0.245 4.071 4.320 -0.006 0.000 0.218 104 A C 2.097 179.799 177.584 0.196 0.000 1.181 104 A CA 1.758 54.039 52.037 0.407 0.000 0.627 104 A CB -0.453 18.752 19.000 0.342 0.000 0.818 104 A HN 0.491 nan 8.150 nan 0.000 0.445 105 K N -0.784 119.655 120.400 0.065 0.000 2.585 105 K HA 0.013 4.330 4.320 -0.006 0.000 0.194 105 K C 1.040 177.753 176.600 0.188 0.000 1.037 105 K CA 0.635 56.868 56.287 -0.091 0.000 0.964 105 K CB -0.118 31.996 32.500 -0.643 0.000 0.787 105 K HN 0.370 nan 8.250 nan 0.000 0.488 106 M N 0.667 120.439 119.600 0.287 0.000 2.495 106 M HA 0.018 4.494 4.480 -0.006 0.000 0.237 106 M C 0.777 177.212 176.300 0.225 0.000 1.131 106 M CA 0.674 56.150 55.300 0.293 0.000 1.032 106 M CB -0.214 32.541 32.600 0.257 0.000 1.513 106 M HN 0.112 nan 8.290 nan 0.000 0.488 113 P HA -0.154 nan 4.420 nan 0.000 0.218 113 P C 1.401 178.852 177.300 0.250 0.000 1.146 113 P CA 1.979 65.189 63.100 0.184 0.000 0.820 113 P CB 0.163 31.955 31.700 0.153 0.000 0.778 114 L N -5.254 116.168 121.223 0.330 0.000 2.275 114 L HA -0.020 4.316 4.340 -0.006 0.000 0.215 114 L C 2.193 179.272 176.870 0.349 0.000 1.119 114 L CA 1.293 56.310 54.840 0.295 0.000 0.790 114 L CB -1.434 40.795 42.059 0.282 0.000 0.919 114 L HN -0.271 nan 8.230 nan 0.000 0.443 115 F N 1.899 121.976 119.950 0.212 0.000 2.293 115 F HA -0.111 4.413 4.527 -0.006 0.000 0.300 115 F C 2.841 178.863 175.800 0.371 0.000 1.086 115 F CA 1.224 59.446 58.000 0.371 0.000 1.375 115 F CB -0.574 38.634 39.000 0.347 0.000 1.045 115 F HN 0.337 nan 8.300 nan 0.000 0.516 116 S N -1.513 114.412 115.700 0.375 0.000 2.558 116 S HA -0.015 4.452 4.470 -0.006 0.000 0.217 116 S C 1.401 176.059 174.600 0.097 0.000 0.975 116 S CA 0.129 58.464 58.200 0.225 0.000 0.912 116 S CB -0.239 63.047 63.200 0.143 0.000 0.776 116 S HN 0.474 nan 8.310 nan 0.000 0.526 117 Q N 1.085 120.926 119.800 0.068 0.000 2.282 117 Q HA 0.269 4.605 4.340 -0.006 0.000 0.206 117 Q C 0.170 176.073 176.000 -0.161 0.000 0.878 117 Q CA -0.119 55.660 55.803 -0.040 0.000 0.944 117 Q CB 1.163 29.913 28.738 0.020 0.000 1.100 117 Q HN 0.668 nan 8.270 nan 0.000 0.509 118 V N -2.503 117.275 119.914 -0.226 0.000 2.769 118 V HA 0.519 4.635 4.120 -0.006 0.000 0.312 118 V C -0.548 175.238 176.094 -0.512 0.000 1.058 118 V CA -0.973 61.082 62.300 -0.410 0.000 0.952 118 V CB 0.945 32.393 31.823 -0.626 0.000 1.019 118 V HN -0.009 nan 8.190 nan 0.000 0.445 119 F N 2.744 122.525 119.950 -0.283 0.000 2.404 119 F HA 0.468 4.991 4.527 -0.006 0.000 0.359 119 F C 0.101 175.718 175.800 -0.305 0.000 1.134 119 F CA 0.023 57.907 58.000 -0.193 0.000 1.160 119 F CB 0.324 39.236 39.000 -0.146 0.000 1.186 119 F HN 0.561 nan 8.300 nan 0.000 0.526 120 W N 4.528 125.886 121.300 0.096 0.000 2.313 120 W HA 0.405 5.061 4.660 -0.006 0.000 0.328 120 W C 0.706 177.244 176.519 0.031 0.000 1.197 120 W CA -0.664 56.698 57.345 0.030 0.000 1.235 120 W CB 0.686 30.151 29.460 0.008 0.000 1.158 120 W HN 0.425 nan 8.180 nan 0.000 0.578 121 L N 0.995 122.373 121.223 0.259 0.000 2.470 121 L HA 0.147 4.483 4.340 -0.006 0.000 0.219 121 L C -0.099 176.852 176.870 0.134 0.000 1.071 121 L CA 0.459 55.379 54.840 0.133 0.000 0.850 121 L CB -0.297 41.796 42.059 0.056 0.000 1.040 121 L HN 0.528 nan 8.230 nan 0.000 0.475 122 D N -2.967 117.541 120.400 0.180 0.000 2.992 122 D HA 0.090 4.726 4.640 -0.006 0.000 0.349 122 D C 0.797 177.135 176.300 0.065 0.000 1.393 122 D CA 0.107 54.164 54.000 0.096 0.000 0.887 122 D CB 0.230 41.065 40.800 0.058 0.000 1.447 122 D HN -0.160 nan 8.370 nan 0.000 0.524 123 G N -0.841 107.948 108.800 -0.019 0.000 2.471 123 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.219 123 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.219 123 G C 0.946 175.790 174.900 -0.094 0.000 1.125 123 G CA 1.274 46.305 45.100 -0.116 0.000 0.775 123 G HN 0.659 nan 8.290 nan 0.000 0.548 124 K N -0.879 119.547 120.400 0.042 0.000 2.440 124 K HA 0.333 4.650 4.320 -0.006 0.000 0.207 124 K C 0.275 177.004 176.600 0.216 0.000 1.112 124 K CA -0.255 56.094 56.287 0.103 0.000 1.036 124 K CB 0.569 33.103 32.500 0.057 0.000 0.935 124 K HN 0.041 nan 8.250 nan 0.000 0.564 125 K N 1.217 121.775 120.400 0.264 0.000 2.375 125 K HA 0.520 4.836 4.320 -0.006 0.000 0.249 125 K C -0.893 175.844 176.600 0.228 0.000 0.942 125 K CA -1.003 55.402 56.287 0.198 0.000 0.806 125 K CB 2.175 34.728 32.500 0.088 0.000 1.227 125 K HN 0.345 nan 8.250 nan 0.000 0.430 126 C N -0.706 118.562 119.300 -0.054 0.000 3.288 126 C HA 0.546 5.002 4.460 -0.006 0.000 0.318 126 C C -0.887 173.937 174.990 -0.277 0.000 1.356 126 C CA -1.304 57.530 59.018 -0.307 0.000 1.359 126 C CB -0.036 27.063 27.740 -1.068 0.000 1.688 126 C HN 0.796 nan 8.230 nan 0.000 0.467 127 L N 2.827 123.877 121.223 -0.289 0.000 2.367 127 L HA 0.404 4.741 4.340 -0.006 0.000 0.275 127 L C 1.198 177.967 176.870 -0.168 0.000 1.129 127 L CA -0.213 54.462 54.840 -0.276 0.000 0.839 127 L CB 0.566 42.325 42.059 -0.500 0.000 1.133 127 L HN 0.922 nan 8.230 nan 0.000 0.453 128 R N 4.699 125.144 120.500 -0.093 0.000 2.537 128 R HA 0.042 4.378 4.340 -0.006 0.000 0.281 128 R C -2.115 174.184 176.300 -0.002 0.000 0.988 128 R CA -0.869 55.194 56.100 -0.062 0.000 1.077 128 R CB 0.173 30.442 30.300 -0.053 0.000 0.932 128 R HN 0.386 nan 8.270 nan 0.000 0.409 129 P HA 0.020 nan 4.420 nan 0.000 0.245 129 P C 0.054 177.413 177.300 0.097 0.000 1.199 129 P CA 0.771 63.914 63.100 0.071 0.000 0.807 129 P CB 0.454 32.185 31.700 0.051 0.000 1.002 130 M N -2.238 117.372 119.600 0.017 0.000 2.880 130 M HA 0.266 4.742 4.480 -0.006 0.000 0.269 130 M C -0.713 175.546 176.300 -0.068 0.000 1.248 130 M CA -0.863 54.444 55.300 0.012 0.000 0.821 130 M CB 1.324 33.944 32.600 0.032 0.000 1.650 130 M HN -0.321 nan 8.290 nan 0.000 0.479 131 L N 0.974 122.141 121.223 -0.093 0.000 2.477 131 L HA 0.241 4.577 4.340 -0.006 0.000 0.220 131 L C 2.590 179.302 176.870 -0.262 0.000 1.106 131 L CA 0.918 55.664 54.840 -0.156 0.000 0.851 131 L CB -0.527 41.452 42.059 -0.132 0.000 0.994 131 L HN 0.974 nan 8.230 nan 0.000 0.462 132 A N 1.963 124.611 122.820 -0.287 0.000 1.870 132 A HA -0.200 4.117 4.320 -0.006 0.000 0.219 132 A C 0.071 177.303 177.584 -0.587 0.000 1.224 132 A CA 2.297 54.044 52.037 -0.484 0.000 0.650 132 A CB -2.061 16.710 19.000 -0.381 0.000 0.836 132 A HN 0.278 nan 8.150 nan 0.000 0.454 133 P HA -0.209 nan 4.420 nan 0.000 0.216 133 P C 0.619 177.583 177.300 -0.560 0.000 1.154 133 P CA 1.840 64.602 63.100 -0.563 0.000 0.865 133 P CB -0.391 31.230 31.700 -0.130 0.000 0.789 134 N N -0.322 118.164 118.700 -0.355 0.000 2.188 134 N HA -0.049 4.687 4.740 -0.006 0.000 0.184 134 N C 1.960 177.241 175.510 -0.381 0.000 1.018 134 N CA 0.869 53.749 53.050 -0.282 0.000 0.858 134 N CB -0.978 37.389 38.487 -0.200 0.000 0.989 134 N HN 0.223 nan 8.380 nan 0.000 0.426 135 L N -1.006 119.889 121.223 -0.547 0.000 2.156 135 L HA -0.092 4.245 4.340 -0.006 0.000 0.208 135 L C 1.877 178.115 176.870 -1.054 0.000 1.095 135 L CA 0.765 55.160 54.840 -0.742 0.000 0.770 135 L CB -0.449 41.103 42.059 -0.845 0.000 0.914 135 L HN 0.196 nan 8.230 nan 0.000 0.439 136 Y N 0.662 120.275 120.300 -1.144 0.000 2.181 136 Y HA -0.294 4.252 4.550 -0.006 0.000 0.288 136 Y C 2.869 178.491 175.900 -0.463 0.000 1.146 136 Y CA 1.689 59.160 58.100 -1.049 0.000 1.164 136 Y CB -0.142 37.381 38.460 -1.562 0.000 0.982 136 Y HN 0.140 nan 8.280 nan 0.000 0.515 137 T N 0.701 115.123 114.554 -0.220 0.000 2.674 137 T HA -0.213 4.133 4.350 -0.006 0.000 0.265 137 T C 1.925 176.613 174.700 -0.020 0.000 1.039 137 T CA 1.475 63.570 62.100 -0.007 0.000 1.150 137 T CB -0.553 68.314 68.868 -0.001 0.000 0.864 137 T HN 0.252 nan 8.240 nan 0.000 0.427 138 L N -0.826 120.331 121.223 -0.111 0.000 2.131 138 L HA -0.110 4.226 4.340 -0.006 0.000 0.210 138 L C 2.612 179.516 176.870 0.058 0.000 1.092 138 L CA 1.191 55.988 54.840 -0.072 0.000 0.759 138 L CB -0.546 41.441 42.059 -0.119 0.000 0.903 138 L HN 0.372 nan 8.230 nan 0.000 0.435 139 W N 0.572 121.813 121.300 -0.099 0.000 2.333 139 W HA -0.186 4.470 4.660 -0.007 0.000 0.316 139 W C 2.845 179.341 176.519 -0.038 0.000 1.215 139 W CA 1.094 58.397 57.345 -0.071 0.000 1.278 139 W CB -0.970 28.441 29.460 -0.081 0.000 1.154 139 W HN 0.156 nan 8.180 nan 0.000 0.486 140 R N 0.481 121.137 120.500 0.259 0.000 2.117 140 R HA -0.186 4.150 4.340 -0.006 0.000 0.243 140 R C 1.856 178.197 176.300 0.069 0.000 1.143 140 R CA 1.779 57.973 56.100 0.156 0.000 0.968 140 R CB -0.131 30.262 30.300 0.155 0.000 0.863 140 R HN 0.087 nan 8.270 nan 0.000 0.444 141 E N 0.531 120.746 120.200 0.025 0.000 2.051 141 E HA -0.111 4.235 4.350 -0.006 0.000 0.189 141 E C 2.180 178.703 176.600 -0.128 0.000 0.979 141 E CA 0.778 57.149 56.400 -0.049 0.000 0.803 141 E CB -0.236 29.417 29.700 -0.078 0.000 0.761 141 E HN 0.380 nan 8.360 nan 0.000 0.451 142 L N 1.591 122.706 121.223 -0.180 0.000 2.131 142 L HA -0.166 4.170 4.340 -0.006 0.000 0.210 142 L C 2.509 179.276 176.870 -0.172 0.000 1.092 142 L CA 1.358 55.973 54.840 -0.375 0.000 0.759 142 L CB -0.639 41.165 42.059 -0.425 0.000 0.903 142 L HN 0.225 nan 8.230 nan 0.000 0.435 143 E N 0.336 120.522 120.200 -0.024 0.000 2.265 143 E HA -0.249 4.097 4.350 -0.006 0.000 0.196 143 E C 2.004 178.626 176.600 0.036 0.000 0.996 143 E CA 0.929 57.350 56.400 0.036 0.000 0.832 143 E CB -0.217 29.511 29.700 0.048 0.000 0.756 143 E HN 0.469 nan 8.360 nan 0.000 0.491 144 R N -0.025 120.474 120.500 -0.002 0.000 2.275 144 R HA 0.181 4.517 4.340 -0.006 0.000 0.199 144 R C 1.663 177.967 176.300 0.007 0.000 0.989 144 R CA 0.412 56.517 56.100 0.008 0.000 1.016 144 R CB 0.213 30.511 30.300 -0.004 0.000 0.918 144 R HN 0.263 nan 8.270 nan 0.000 0.473 145 L N -2.074 119.133 121.223 -0.027 0.000 2.803 145 L HA 0.262 4.599 4.340 -0.006 0.000 0.246 145 L C -0.140 176.898 176.870 0.280 0.000 1.100 145 L CA -0.298 54.557 54.840 0.025 0.000 0.919 145 L CB 0.313 42.282 42.059 -0.151 0.000 1.285 145 L HN 0.029 nan 8.230 nan 0.000 0.522 146 W N 0.579 121.889 121.300 0.017 0.000 2.719 146 W HA 0.410 5.065 4.660 -0.009 0.000 0.352 146 W C -0.413 176.108 176.519 0.004 0.000 1.085 146 W CA -1.495 55.855 57.345 0.008 0.000 1.187 146 W CB 0.681 30.145 29.460 0.008 0.000 1.417 146 W HN -0.233 nan 8.180 nan 0.000 0.557 147 D N 1.506 122.032 120.400 0.210 0.000 2.256 147 D HA 0.164 4.800 4.640 -0.006 0.000 0.250 147 D C 0.063 176.415 176.300 0.086 0.000 1.093 147 D CA -0.107 53.956 54.000 0.105 0.000 0.882 147 D CB 1.269 42.096 40.800 0.046 0.000 1.185 147 D HN -0.003 nan 8.370 nan 0.000 0.437 148 K N 2.174 122.611 120.400 0.062 0.000 2.202 148 K HA 0.265 4.582 4.320 -0.006 0.000 0.264 148 K C -1.918 174.689 176.600 0.012 0.000 1.010 148 K CA -1.157 55.151 56.287 0.035 0.000 0.940 148 K CB 0.317 32.830 32.500 0.023 0.000 0.983 148 K HN 0.296 nan 8.250 nan 0.000 0.475 149 P HA 0.197 nan 4.420 nan 0.000 0.279 149 P C -0.746 176.549 177.300 -0.009 0.000 1.239 149 P CA -0.064 63.029 63.100 -0.012 0.000 0.789 149 P CB 0.652 32.343 31.700 -0.016 0.000 0.933 150 I N 3.651 124.225 120.570 0.007 0.000 2.312 150 I HA 0.280 4.446 4.170 -0.006 0.000 0.290 150 I C 0.909 177.069 176.117 0.071 0.000 1.008 150 I CA -0.614 60.739 61.300 0.088 0.000 1.226 150 I CB 0.951 39.047 38.000 0.160 0.000 1.371 150 I HN 0.132 nan 8.210 nan 0.000 0.468 151 R N 7.181 127.695 120.500 0.024 0.000 2.229 151 R HA 0.642 4.979 4.340 -0.006 0.000 0.332 151 R C -0.899 175.568 176.300 0.278 0.000 0.989 151 R CA -0.604 55.468 56.100 -0.047 0.000 0.842 151 R CB 1.433 31.291 30.300 -0.738 0.000 1.119 151 R HN 0.443 nan 8.270 nan 0.000 0.456 152 I N 4.554 125.428 120.570 0.507 0.000 2.769 152 I HA 0.495 4.661 4.170 -0.006 0.000 0.298 152 I C -0.596 175.870 176.117 0.581 0.000 1.128 152 I CA -0.955 60.649 61.300 0.506 0.000 1.031 152 I CB 1.933 40.156 38.000 0.372 0.000 1.235 152 I HN 0.522 nan 8.210 nan 0.000 0.423 153 F N 2.500 122.585 119.950 0.226 0.000 2.668 153 F HA 0.796 5.320 4.527 -0.006 0.000 0.309 153 F C -1.170 174.652 175.800 0.038 0.000 1.117 153 F CA -0.787 57.275 58.000 0.102 0.000 0.951 153 F CB 1.757 40.777 39.000 0.033 0.000 1.323 153 F HN 0.495 nan 8.300 nan 0.000 0.451 154 E N 2.174 122.365 120.200 -0.016 0.000 2.331 154 E HA 0.646 4.992 4.350 -0.006 0.000 0.275 154 E C -2.008 174.602 176.600 0.017 0.000 0.895 154 E CA -0.829 55.481 56.400 -0.150 0.000 0.753 154 E CB 2.558 32.172 29.700 -0.143 0.000 1.216 154 E HN 0.784 nan 8.360 nan 0.000 0.434 155 I N 3.253 123.814 120.570 -0.015 0.000 2.410 155 I HA 0.673 4.839 4.170 -0.006 0.000 0.286 155 I C 0.044 176.138 176.117 -0.039 0.000 1.009 155 I CA -0.483 60.830 61.300 0.020 0.000 1.111 155 I CB 1.778 39.809 38.000 0.052 0.000 1.262 155 I HN 0.628 nan 8.210 nan 0.000 0.443 156 G N 2.997 111.762 108.800 -0.058 0.000 2.547 156 G HA2 0.324 4.280 3.960 -0.006 0.000 0.291 156 G HA3 0.324 4.280 3.960 -0.006 0.000 0.291 156 G C -1.080 173.720 174.900 -0.167 0.000 1.471 156 G CA -0.586 44.455 45.100 -0.098 0.000 0.798 156 G HN 0.317 nan 8.290 nan 0.000 0.504 157 T N 0.279 114.704 114.554 -0.215 0.000 2.902 157 T HA 0.410 4.756 4.350 -0.006 0.000 0.301 157 T C -0.032 174.349 174.700 -0.532 0.000 1.012 157 T CA 0.357 62.207 62.100 -0.417 0.000 1.151 157 T CB 0.151 68.773 68.868 -0.410 0.000 0.946 157 T HN 0.621 nan 8.240 nan 0.000 0.542 158 C N 2.957 121.696 119.300 -0.935 0.000 2.848 158 C HA 0.767 5.224 4.460 -0.006 0.000 0.317 158 C C -1.189 172.976 174.990 -1.374 0.000 1.260 158 C CA -1.008 57.455 59.018 -0.926 0.000 1.656 158 C CB 0.994 28.195 27.740 -0.898 0.000 2.174 158 C HN 0.879 nan 8.230 nan 0.000 0.479 159 Y N 0.449 120.439 120.300 -0.518 0.000 2.457 159 Y HA 0.713 5.259 4.550 -0.007 0.000 0.343 159 Y C 0.150 176.218 175.900 0.279 0.000 0.994 159 Y CA -0.786 57.275 58.100 -0.064 0.000 1.031 159 Y CB 1.184 39.697 38.460 0.087 0.000 1.246 159 Y HN 0.448 nan 8.280 nan 0.000 0.449 160 R N 1.422 122.330 120.500 0.679 0.000 2.604 160 R HA 0.381 4.717 4.340 -0.006 0.000 0.281 160 R C 0.199 176.700 176.300 0.335 0.000 1.020 160 R CA -0.962 55.392 56.100 0.424 0.000 0.899 160 R CB 2.239 32.823 30.300 0.473 0.000 1.205 160 R HN 0.677 nan 8.270 nan 0.000 0.450 161 K N 0.741 120.991 120.400 -0.251 0.000 2.288 161 K HA -0.068 4.249 4.320 -0.006 0.000 0.201 161 K C 0.418 176.882 176.600 -0.227 0.000 1.048 161 K CA 1.115 57.170 56.287 -0.386 0.000 0.956 161 K CB 0.215 32.339 32.500 -0.628 0.000 0.746 161 K HN 0.345 nan 8.250 nan 0.000 0.461 162 E N -0.352 119.743 120.200 -0.176 0.000 2.423 162 E HA 0.249 4.595 4.350 -0.006 0.000 0.280 162 E C -1.582 175.002 176.600 -0.027 0.000 1.030 162 E CA -0.574 55.564 56.400 -0.437 0.000 0.812 162 E CB 1.691 31.218 29.700 -0.289 0.000 1.313 162 E HN 0.020 nan 8.360 nan 0.000 0.456 163 S N 0.338 116.049 115.700 0.018 0.000 2.752 163 S HA 0.572 5.038 4.470 -0.006 0.000 0.284 163 S C -0.476 174.145 174.600 0.036 0.000 1.189 163 S CA -0.921 57.330 58.200 0.085 0.000 0.835 163 S CB 1.019 64.293 63.200 0.124 0.000 1.192 163 S HN 0.441 nan 8.310 nan 0.000 0.506 164 Q N 0.001 119.809 119.800 0.014 0.000 2.225 164 Q HA 0.598 4.934 4.340 -0.006 0.000 0.177 164 Q C 0.730 176.737 176.000 0.011 0.000 1.073 164 Q CA -0.121 55.686 55.803 0.008 0.000 1.134 164 Q CB -0.427 28.310 28.738 -0.001 0.000 1.210 164 Q HN 1.483 nan 8.270 nan 0.000 0.599 165 G N -0.640 108.165 108.800 0.007 0.000 2.880 165 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.617 165 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.617 165 G C 0.290 175.207 174.900 0.027 0.000 1.493 165 G CA -0.215 44.892 45.100 0.011 0.000 0.916 165 G HN 0.734 nan 8.290 nan 0.000 0.553 166 A N -0.033 122.808 122.820 0.034 0.000 2.119 166 A HA 0.354 4.670 4.320 -0.006 0.000 0.216 166 A C 1.293 178.916 177.584 0.066 0.000 1.152 166 A CA 2.111 54.178 52.037 0.049 0.000 0.708 166 A CB -0.018 19.015 19.000 0.055 0.000 0.805 166 A HN 0.741 nan 8.150 nan 0.000 0.460 167 Q N -1.877 117.960 119.800 0.063 0.000 2.416 167 Q HA 0.561 4.897 4.340 -0.006 0.000 0.279 167 Q C -1.331 174.729 176.000 0.101 0.000 1.101 167 Q CA -0.717 55.132 55.803 0.077 0.000 0.830 167 Q CB 1.818 30.591 28.738 0.058 0.000 1.402 167 Q HN 0.561 nan 8.270 nan 0.000 0.445 168 H N -0.080 118.987 119.070 -0.004 0.000 2.894 168 H HA 0.549 5.101 4.556 -0.006 0.000 0.367 168 H C -1.943 173.396 175.328 0.019 0.000 1.144 168 H CA -0.439 55.607 56.048 -0.004 0.000 1.180 168 H CB 1.006 30.780 29.762 0.019 0.000 1.758 168 H HN 0.433 nan 8.280 nan 0.000 0.541 169 L N 4.527 125.321 121.223 -0.716 0.000 2.349 169 L HA 0.312 4.648 4.340 -0.006 0.000 0.278 169 L C 0.484 177.088 176.870 -0.443 0.000 0.996 169 L CA -0.842 53.767 54.840 -0.384 0.000 0.825 169 L CB 1.835 43.812 42.059 -0.138 0.000 1.243 169 L HN 0.735 nan 8.230 nan 0.000 0.412 170 N N 1.197 119.854 118.700 -0.072 0.000 2.270 170 N HA -0.050 4.686 4.740 -0.006 0.000 0.181 170 N C -0.165 175.496 175.510 0.251 0.000 1.016 170 N CA 1.017 54.249 53.050 0.304 0.000 0.870 170 N CB 0.378 39.106 38.487 0.402 0.000 0.979 170 N HN 0.613 nan 8.380 nan 0.000 0.431 171 E N 0.103 120.327 120.200 0.040 0.000 2.165 171 E HA 0.331 4.677 4.350 -0.006 0.000 0.266 171 E C -0.980 175.536 176.600 -0.140 0.000 0.889 171 E CA -0.534 55.706 56.400 -0.267 0.000 0.756 171 E CB 1.183 30.737 29.700 -0.243 0.000 1.131 171 E HN 0.106 nan 8.360 nan 0.000 0.411 172 F N -1.321 118.434 119.950 -0.325 0.000 2.613 172 F HA 0.607 5.130 4.527 -0.006 0.000 0.314 172 F C -0.522 175.155 175.800 -0.206 0.000 1.075 172 F CA -1.119 56.752 58.000 -0.216 0.000 0.945 172 F CB 1.285 40.188 39.000 -0.162 0.000 1.310 172 F HN -0.039 nan 8.300 nan 0.000 0.467 173 T N 3.977 118.550 114.554 0.032 0.000 2.767 173 T HA 0.525 4.872 4.350 -0.006 0.000 0.284 173 T C -0.324 174.425 174.700 0.081 0.000 0.973 173 T CA -0.550 61.530 62.100 -0.034 0.000 0.996 173 T CB 0.984 69.832 68.868 -0.032 0.000 0.927 173 T HN 0.420 nan 8.240 nan 0.000 0.456 174 M N 3.434 123.058 119.600 0.039 0.000 2.436 174 M HA 0.522 4.999 4.480 -0.006 0.000 0.331 174 M C -0.858 175.485 176.300 0.071 0.000 1.135 174 M CA -1.272 54.092 55.300 0.106 0.000 0.987 174 M CB 1.707 34.374 32.600 0.111 0.000 1.687 174 M HN 0.503 nan 8.290 nan 0.000 0.445 175 L N 4.224 125.519 121.223 0.120 0.000 2.333 175 L HA 0.604 4.940 4.340 -0.006 0.000 0.280 175 L C -1.079 175.899 176.870 0.179 0.000 1.004 175 L CA 0.049 54.954 54.840 0.109 0.000 0.820 175 L CB 1.122 43.180 42.059 -0.002 0.000 1.247 175 L HN 0.690 nan 8.230 nan 0.000 0.416 176 N N 4.980 123.772 118.700 0.153 0.000 2.549 176 N HA 0.445 5.182 4.740 -0.006 0.000 0.281 176 N C -1.700 173.915 175.510 0.175 0.000 1.084 176 N CA -0.407 52.727 53.050 0.140 0.000 0.862 176 N CB 1.313 39.820 38.487 0.032 0.000 1.333 176 N HN 0.611 nan 8.380 nan 0.000 0.523 177 L N 1.230 122.564 121.223 0.185 0.000 2.331 177 L HA 0.881 5.217 4.340 -0.006 0.000 0.275 177 L C 0.399 177.455 176.870 0.311 0.000 1.022 177 L CA -0.808 54.151 54.840 0.198 0.000 0.812 177 L CB 0.832 42.803 42.059 -0.146 0.000 1.257 177 L HN 0.501 nan 8.230 nan 0.000 0.435 178 T N -1.491 113.356 114.554 0.489 0.000 2.843 178 T HA 0.747 5.093 4.350 -0.006 0.000 0.302 178 T C -1.075 173.982 174.700 0.595 0.000 1.232 178 T CA -0.629 61.803 62.100 0.554 0.000 1.009 178 T CB 2.032 71.271 68.868 0.620 0.000 1.254 178 T HN 0.980 nan 8.240 nan 0.000 0.504 179 E N 0.788 121.250 120.200 0.437 0.000 2.274 179 E HA 0.535 4.881 4.350 -0.006 0.000 0.269 179 E C -1.909 174.717 176.600 0.043 0.000 0.891 179 E CA -0.937 55.596 56.400 0.222 0.000 0.784 179 E CB 1.809 31.633 29.700 0.206 0.000 1.225 179 E HN 0.642 nan 8.360 nan 0.000 0.412 180 L N 4.315 125.428 121.223 -0.183 0.000 2.287 180 L HA 0.689 5.025 4.340 -0.006 0.000 0.287 180 L C 0.516 177.294 176.870 -0.153 0.000 1.022 180 L CA 0.815 55.405 54.840 -0.417 0.000 0.814 180 L CB 1.282 42.819 42.059 -0.870 0.000 1.217 180 L HN 0.770 nan 8.230 nan 0.000 0.420 181 G N 1.863 110.623 108.800 -0.066 0.000 2.143 181 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.175 181 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.175 181 G C 0.232 175.138 174.900 0.010 0.000 1.004 181 G CA -0.049 45.044 45.100 -0.013 0.000 0.671 181 G HN 0.759 nan 8.290 nan 0.000 0.512 182 T N 2.666 117.233 114.554 0.022 0.000 2.916 182 T HA 0.432 4.779 4.350 -0.006 0.000 0.303 182 T C -2.086 172.622 174.700 0.014 0.000 1.025 182 T CA -0.206 61.912 62.100 0.029 0.000 1.142 182 T CB 1.308 70.201 68.868 0.043 0.000 0.947 182 T HN 0.109 nan 8.240 nan 0.000 0.544 183 P HA 0.161 nan 4.420 nan 0.000 0.267 183 P C 1.063 178.366 177.300 0.004 0.000 1.209 183 P CA -0.197 62.911 63.100 0.014 0.000 0.763 183 P CB 0.392 32.104 31.700 0.020 0.000 0.816 184 L N 3.105 124.327 121.223 -0.002 0.000 2.030 184 L HA -0.294 4.042 4.340 -0.006 0.000 0.222 184 L C 2.316 179.188 176.870 0.002 0.000 1.082 184 L CA 2.035 56.866 54.840 -0.014 0.000 0.785 184 L CB -0.861 41.196 42.059 -0.004 0.000 0.895 184 L HN 0.544 nan 8.230 nan 0.000 0.439 185 E N 0.328 120.540 120.200 0.020 0.000 2.401 185 E HA -0.236 4.110 4.350 -0.006 0.000 0.199 185 E C 1.093 177.721 176.600 0.048 0.000 1.023 185 E CA 1.394 57.817 56.400 0.039 0.000 0.859 185 E CB -0.172 29.546 29.700 0.030 0.000 0.780 185 E HN 0.672 nan 8.360 nan 0.000 0.523 186 E N 0.288 120.508 120.200 0.032 0.000 2.498 186 E HA 0.143 4.489 4.350 -0.006 0.000 0.203 186 E C 1.651 178.266 176.600 0.025 0.000 1.013 186 E CA -0.402 56.021 56.400 0.038 0.000 0.927 186 E CB 0.339 30.061 29.700 0.036 0.000 1.012 186 E HN 0.184 nan 8.360 nan 0.000 0.482 187 R N 0.645 121.133 120.500 -0.019 0.000 2.097 187 R HA -0.157 4.179 4.340 -0.006 0.000 0.236 187 R C 2.012 178.249 176.300 -0.105 0.000 1.135 187 R CA 1.481 57.522 56.100 -0.098 0.000 0.934 187 R CB -0.404 29.759 30.300 -0.228 0.000 0.846 187 R HN 0.323 nan 8.270 nan 0.000 0.431 188 H N -0.058 119.009 119.070 -0.005 0.000 2.422 188 H HA -0.152 4.401 4.556 -0.006 0.000 0.298 188 H C 2.205 177.530 175.328 -0.004 0.000 1.098 188 H CA 1.720 57.766 56.048 -0.005 0.000 1.315 188 H CB 0.036 29.792 29.762 -0.009 0.000 1.382 188 H HN 0.226 nan 8.280 nan 0.000 0.523 189 Q N 0.871 120.732 119.800 0.101 0.000 2.187 189 Q HA -0.056 4.281 4.340 -0.006 0.000 0.199 189 Q C 2.227 178.226 176.000 -0.002 0.000 0.957 189 Q CA 0.742 56.568 55.803 0.039 0.000 0.857 189 Q CB 0.127 28.883 28.738 0.030 0.000 0.929 189 Q HN 0.055 nan 8.270 nan 0.000 0.453 190 R N 0.029 120.543 120.500 0.023 0.000 2.066 190 R HA -0.017 4.320 4.340 -0.006 0.000 0.232 190 R C 2.276 178.595 176.300 0.031 0.000 1.131 190 R CA 1.197 57.322 56.100 0.043 0.000 0.955 190 R CB -0.968 29.397 30.300 0.108 0.000 0.851 190 R HN 0.376 nan 8.270 nan 0.000 0.432 191 L N 0.784 122.033 121.223 0.044 0.000 2.043 191 L HA -0.219 4.118 4.340 -0.006 0.000 0.212 191 L C 2.401 179.278 176.870 0.012 0.000 1.075 191 L CA 1.525 56.396 54.840 0.052 0.000 0.752 191 L CB -0.421 41.662 42.059 0.041 0.000 0.891 191 L HN 0.292 nan 8.230 nan 0.000 0.432 192 E N -0.086 120.109 120.200 -0.009 0.000 2.031 192 E HA -0.225 4.122 4.350 -0.006 0.000 0.193 192 E C 1.810 178.312 176.600 -0.164 0.000 0.994 192 E CA 1.413 57.794 56.400 -0.031 0.000 0.800 192 E CB -0.075 29.614 29.700 -0.019 0.000 0.752 192 E HN 0.501 nan 8.360 nan 0.000 0.447 193 D N 0.553 120.762 120.400 -0.318 0.000 2.106 193 D HA -0.207 4.429 4.640 -0.006 0.000 0.191 193 D C 2.052 177.778 176.300 -0.957 0.000 0.997 193 D CA 1.353 54.856 54.000 -0.828 0.000 0.834 193 D CB -0.295 39.895 40.800 -1.016 0.000 0.956 193 D HN 0.214 nan 8.370 nan 0.000 0.448 194 M N 0.783 120.167 119.600 -0.359 0.000 2.080 194 M HA -0.176 4.300 4.480 -0.006 0.000 0.260 194 M C 2.484 178.836 176.300 0.086 0.000 1.068 194 M CA 1.660 57.032 55.300 0.119 0.000 1.109 194 M CB -0.388 32.349 32.600 0.230 0.000 1.342 194 M HN -0.020 nan 8.290 nan 0.000 0.405 195 A N 0.750 123.598 122.820 0.046 0.000 1.865 195 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 195 A C 2.172 179.705 177.584 -0.085 0.000 1.191 195 A CA 1.976 54.052 52.037 0.064 0.000 0.623 195 A CB -0.742 18.252 19.000 -0.010 0.000 0.826 195 A HN 0.458 nan 8.150 nan 0.000 0.444 196 R N -1.609 118.827 120.500 -0.106 0.000 2.073 196 R HA -0.175 4.162 4.340 -0.006 0.000 0.234 196 R C 2.128 178.418 176.300 -0.017 0.000 1.134 196 R CA 1.569 57.634 56.100 -0.058 0.000 0.952 196 R CB -0.365 29.888 30.300 -0.078 0.000 0.850 196 R HN 0.747 nan 8.270 nan 0.000 0.433 197 W N 0.397 121.672 121.300 -0.043 0.000 2.335 197 W HA -0.150 4.508 4.660 -0.004 0.000 0.311 197 W C 2.130 178.536 176.519 -0.189 0.000 1.213 197 W CA 0.709 57.995 57.345 -0.099 0.000 1.274 197 W CB -1.044 28.343 29.460 -0.121 0.000 1.148 197 W HN -0.068 nan 8.180 nan 0.000 0.498 198 V N 0.643 120.548 119.914 -0.015 0.000 2.270 198 V HA -0.284 3.832 4.120 -0.006 0.000 0.245 198 V C 2.382 178.324 176.094 -0.253 0.000 1.043 198 V CA 1.609 63.739 62.300 -0.284 0.000 1.014 198 V CB -1.187 30.250 31.823 -0.642 0.000 0.645 198 V HN 0.054 nan 8.190 nan 0.000 0.447 199 L N -0.040 121.055 121.223 -0.214 0.000 2.131 199 L HA -0.185 4.151 4.340 -0.006 0.000 0.210 199 L C 2.591 179.407 176.870 -0.091 0.000 1.092 199 L CA 1.583 56.295 54.840 -0.214 0.000 0.759 199 L CB -0.511 41.237 42.059 -0.520 0.000 0.903 199 L HN 0.396 nan 8.230 nan 0.000 0.435 200 E N 0.710 120.890 120.200 -0.033 0.000 2.072 200 E HA -0.154 4.192 4.350 -0.006 0.000 0.190 200 E C 2.149 178.745 176.600 -0.006 0.000 0.982 200 E CA 1.420 57.836 56.400 0.027 0.000 0.803 200 E CB -0.091 29.654 29.700 0.074 0.000 0.755 200 E HN 0.325 nan 8.360 nan 0.000 0.453 201 A N 0.475 123.269 122.820 -0.043 0.000 2.015 201 A HA 0.073 4.390 4.320 -0.006 0.000 0.219 201 A C 2.197 179.733 177.584 -0.081 0.000 1.163 201 A CA 1.536 53.531 52.037 -0.070 0.000 0.646 201 A CB -0.616 18.311 19.000 -0.122 0.000 0.806 201 A HN 0.326 nan 8.150 nan 0.000 0.448 202 A N -1.306 121.455 122.820 -0.099 0.000 2.278 202 A HA 0.428 4.744 4.320 -0.006 0.000 0.212 202 A C 1.611 179.171 177.584 -0.039 0.000 1.213 202 A CA 0.945 52.930 52.037 -0.086 0.000 0.840 202 A CB -1.152 17.776 19.000 -0.121 0.000 0.866 202 A HN 1.814 nan 8.150 nan 0.000 0.489 203 G N -0.421 108.368 108.800 -0.019 0.000 2.249 203 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.273 203 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.273 203 G C -0.052 174.864 174.900 0.026 0.000 1.036 203 G CA 0.590 45.694 45.100 0.007 0.000 0.824 203 G HN 0.538 nan 8.290 nan 0.000 0.504 204 I N -0.488 120.104 120.570 0.036 0.000 2.382 204 I HA 0.377 4.543 4.170 -0.006 0.000 0.286 204 I C 1.167 177.386 176.117 0.171 0.000 1.002 204 I CA -0.927 60.420 61.300 0.079 0.000 1.135 204 I CB 1.485 39.514 38.000 0.048 0.000 1.288 204 I HN 0.092 nan 8.210 nan 0.000 0.448 205 R N 4.077 124.686 120.500 0.181 0.000 2.437 205 R HA 0.254 4.590 4.340 -0.006 0.000 0.257 205 R C -0.389 176.012 176.300 0.169 0.000 0.927 205 R CA -0.036 56.188 56.100 0.206 0.000 1.078 205 R CB 0.674 31.035 30.300 0.102 0.000 1.161 205 R HN 0.569 nan 8.270 nan 0.000 0.529 206 E N 1.524 121.846 120.200 0.204 0.000 2.186 206 E HA 0.330 4.677 4.350 -0.006 0.000 0.255 206 E C -1.185 175.544 176.600 0.215 0.000 0.881 206 E CA -0.535 55.919 56.400 0.089 0.000 0.752 206 E CB 1.211 30.945 29.700 0.056 0.000 1.176 206 E HN -0.001 nan 8.360 nan 0.000 0.421 207 F N 0.070 120.025 119.950 0.008 0.000 2.770 207 F HA 0.444 4.967 4.527 -0.006 0.000 0.313 207 F C -1.442 174.358 175.800 0.001 0.000 1.154 207 F CA -1.239 56.767 58.000 0.009 0.000 0.923 207 F CB 1.115 40.127 39.000 0.020 0.000 1.301 207 F HN 0.207 nan 8.300 nan 0.000 0.449 208 E N 2.107 122.398 120.200 0.151 0.000 2.312 208 E HA 0.712 5.059 4.350 -0.006 0.000 0.267 208 E C -1.933 174.760 176.600 0.156 0.000 0.894 208 E CA -1.166 55.265 56.400 0.051 0.000 0.773 208 E CB 2.929 32.633 29.700 0.007 0.000 1.241 208 E HN 0.782 nan 8.360 nan 0.000 0.432 209 L N 2.040 123.323 121.223 0.100 0.000 2.272 209 L HA 0.435 4.772 4.340 -0.006 0.000 0.289 209 L C -0.816 176.083 176.870 0.048 0.000 1.032 209 L CA -1.240 53.658 54.840 0.097 0.000 0.810 209 L CB 1.527 43.645 42.059 0.098 0.000 1.205 209 L HN 0.401 nan 8.230 nan 0.000 0.422 210 V N 1.995 121.934 119.914 0.041 0.000 2.328 210 V HA 0.323 4.439 4.120 -0.006 0.000 0.278 210 V C 0.415 176.526 176.094 0.028 0.000 1.021 210 V CA -0.502 61.813 62.300 0.025 0.000 0.838 210 V CB 1.598 33.432 31.823 0.019 0.000 0.999 210 V HN 0.846 nan 8.190 nan 0.000 0.447 211 T N 2.191 116.760 114.554 0.026 0.000 2.795 211 T HA 0.752 5.099 4.350 -0.006 0.000 0.282 211 T C -0.592 174.124 174.700 0.027 0.000 0.980 211 T CA -0.706 61.417 62.100 0.039 0.000 1.012 211 T CB 1.907 70.796 68.868 0.035 0.000 0.936 211 T HN 0.562 nan 8.240 nan 0.000 0.457 212 E N 1.590 121.813 120.200 0.038 0.000 2.416 212 E HA 0.673 5.019 4.350 -0.006 0.000 0.273 212 E C -1.105 175.517 176.600 0.037 0.000 0.935 212 E CA -1.010 55.407 56.400 0.028 0.000 0.784 212 E CB 2.263 31.977 29.700 0.024 0.000 1.301 212 E HN 0.896 nan 8.360 nan 0.000 0.454 213 S N -0.527 115.187 115.700 0.025 0.000 2.511 213 S HA 0.532 4.999 4.470 -0.006 0.000 0.283 213 S C -1.190 173.414 174.600 0.007 0.000 1.078 213 S CA -0.751 57.462 58.200 0.022 0.000 0.994 213 S CB 0.502 63.722 63.200 0.033 0.000 1.171 213 S HN 0.245 nan 8.310 nan 0.000 0.444 214 S N 2.314 118.014 115.700 -0.000 0.000 2.592 214 S HA 0.736 5.202 4.470 -0.006 0.000 0.275 214 S C 0.227 174.812 174.600 -0.025 0.000 1.169 214 S CA -0.240 57.954 58.200 -0.010 0.000 0.958 214 S CB 1.414 64.611 63.200 -0.005 0.000 1.095 214 S HN 1.987 nan 8.310 nan 0.000 0.471 215 V N 3.118 123.009 119.914 -0.038 0.000 0.757 215 V HA -0.263 3.853 4.120 -0.006 0.000 0.093 215 V C 1.015 177.057 176.094 -0.088 0.000 0.851 215 V CA 1.760 64.021 62.300 -0.064 0.000 3.053 215 V CB -0.957 30.826 31.823 -0.067 0.000 0.311 215 V HN 1.431 nan 8.190 nan 0.000 0.092 219 D N 2.111 122.508 120.400 -0.005 0.000 2.325 219 D HA 0.450 5.086 4.640 -0.006 0.000 0.251 219 D C 0.241 176.559 176.300 0.030 0.000 1.196 219 D CA 0.561 54.582 54.000 0.034 0.000 0.866 219 D CB 1.213 42.044 40.800 0.051 0.000 1.101 219 D HN 0.552 nan 8.370 nan 0.000 0.476 220 T N -1.498 113.090 114.554 0.056 0.000 2.885 220 T HA 0.557 4.903 4.350 -0.006 0.000 0.285 220 T C -0.260 174.475 174.700 0.058 0.000 1.019 220 T CA -0.848 61.285 62.100 0.055 0.000 1.010 220 T CB 1.769 70.672 68.868 0.059 0.000 1.022 220 T HN -0.014 nan 8.240 nan 0.000 0.466 221 V N 2.846 122.787 119.914 0.045 0.000 2.325 221 V HA 0.351 4.467 4.120 -0.006 0.000 0.280 221 V C -0.999 175.097 176.094 0.003 0.000 1.016 221 V CA -0.836 61.489 62.300 0.042 0.000 0.818 221 V CB 1.184 33.041 31.823 0.058 0.000 1.019 221 V HN 0.923 nan 8.190 nan 0.000 0.434 222 D N 3.884 124.285 120.400 0.002 0.000 2.359 222 D HA 0.352 4.988 4.640 -0.006 0.000 0.230 222 D C -0.011 176.277 176.300 -0.020 0.000 1.118 222 D CA -0.041 53.943 54.000 -0.026 0.000 0.844 222 D CB 2.008 42.800 40.800 -0.013 0.000 1.059 222 D HN 0.245 nan 8.370 nan 0.000 0.493 223 V N 3.918 123.792 119.914 -0.066 0.000 2.583 223 V HA 0.428 4.544 4.120 -0.006 0.000 0.287 223 V C 0.589 176.684 176.094 0.000 0.000 1.051 223 V CA -0.033 62.254 62.300 -0.022 0.000 1.010 223 V CB 0.513 32.262 31.823 -0.122 0.000 0.988 223 V HN 0.452 nan 8.190 nan 0.000 0.478 224 M N 3.853 123.504 119.600 0.084 0.000 2.644 224 M HA 0.514 4.990 4.480 -0.006 0.000 0.273 224 M C -1.049 175.329 176.300 0.130 0.000 1.253 224 M CA -0.789 54.556 55.300 0.076 0.000 0.852 224 M CB 2.896 35.522 32.600 0.042 0.000 1.708 224 M HN 0.457 nan 8.290 nan 0.000 0.471 225 K N 0.983 121.440 120.400 0.096 0.000 2.507 225 K HA 0.589 4.905 4.320 -0.006 0.000 0.253 225 K C 0.251 176.883 176.600 0.054 0.000 0.969 225 K CA 0.480 56.825 56.287 0.097 0.000 0.908 225 K CB 1.131 33.691 32.500 0.100 0.000 1.127 225 K HN 0.851 nan 8.250 nan 0.000 0.437 226 G N 3.421 112.245 108.800 0.040 0.000 2.583 226 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.292 226 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.292 226 G C 0.185 175.099 174.900 0.023 0.000 1.203 226 G CA 0.375 45.489 45.100 0.025 0.000 0.987 226 G HN 0.743 nan 8.290 nan 0.000 0.554 227 D N 1.147 121.558 120.400 0.019 0.000 2.434 227 D HA 0.243 4.880 4.640 -0.006 0.000 0.232 227 D C 0.439 176.748 176.300 0.016 0.000 1.166 227 D CA 0.097 54.106 54.000 0.015 0.000 0.830 227 D CB -0.436 40.372 40.800 0.013 0.000 0.960 227 D HN 0.332 nan 8.370 nan 0.000 0.497 228 L N 1.592 122.828 121.223 0.021 0.000 2.298 228 L HA 0.339 4.675 4.340 -0.006 0.000 0.284 228 L C 0.318 177.196 176.870 0.015 0.000 1.013 228 L CA -0.714 54.136 54.840 0.018 0.000 0.824 228 L CB 2.139 44.212 42.059 0.023 0.000 1.221 228 L HN -0.077 nan 8.230 nan 0.000 0.418 229 E N 2.566 122.766 120.200 -0.000 0.000 2.259 229 E HA 0.141 4.487 4.350 -0.006 0.000 0.281 229 E C -0.143 176.441 176.600 -0.027 0.000 1.037 229 E CA -0.474 55.916 56.400 -0.017 0.000 0.854 229 E CB 1.093 30.775 29.700 -0.030 0.000 1.051 229 E HN 0.501 nan 8.360 nan 0.000 0.409 230 L N 3.814 125.012 121.223 -0.043 0.000 2.609 230 L HA 0.438 4.774 4.340 -0.006 0.000 0.230 230 L C 0.048 176.824 176.870 -0.158 0.000 1.087 230 L CA 0.520 55.337 54.840 -0.039 0.000 0.874 230 L CB 0.418 42.478 42.059 0.003 0.000 1.114 230 L HN 0.603 nan 8.230 nan 0.000 0.488 231 A N -2.003 120.649 122.820 -0.280 0.000 2.583 231 A HA 0.720 5.036 4.320 -0.006 0.000 0.292 231 A C -1.059 176.322 177.584 -0.338 0.000 1.045 231 A CA -0.471 51.251 52.037 -0.524 0.000 0.672 231 A CB 0.650 18.806 19.000 -1.406 0.000 1.283 231 A HN -0.174 nan 8.150 nan 0.000 0.419 232 S N -0.155 115.374 115.700 -0.285 0.000 2.561 232 S HA 0.759 5.225 4.470 -0.006 0.000 0.303 232 S C 0.057 174.598 174.600 -0.099 0.000 1.110 232 S CA -0.033 58.084 58.200 -0.139 0.000 1.034 232 S CB 1.760 64.921 63.200 -0.064 0.000 1.010 232 S HN 1.599 nan 8.310 nan 0.000 0.482 233 G N 1.166 109.939 108.800 -0.045 0.000 2.420 233 G HA2 0.770 4.726 3.960 -0.006 0.000 0.331 233 G HA3 0.770 4.726 3.960 -0.006 0.000 0.331 233 G C -0.700 174.251 174.900 0.086 0.000 1.168 233 G CA -0.659 44.458 45.100 0.028 0.000 0.936 233 G HN 0.887 nan 8.290 nan 0.000 0.479 234 A N 1.261 124.186 122.820 0.174 0.000 2.389 234 A HA 0.933 5.249 4.320 -0.006 0.000 0.293 234 A C -0.577 177.015 177.584 0.013 0.000 1.186 234 A CA -0.850 51.301 52.037 0.191 0.000 0.828 234 A CB 1.960 21.190 19.000 0.383 0.000 1.369 234 A HN 0.877 nan 8.150 nan 0.000 0.446 235 M N 0.045 119.477 119.600 -0.280 0.000 2.421 235 M HA 0.578 5.055 4.480 -0.006 0.000 0.287 235 M C -0.506 175.118 176.300 -1.127 0.000 1.183 235 M CA -0.293 54.578 55.300 -0.715 0.000 0.916 235 M CB 2.192 34.563 32.600 -0.383 0.000 1.701 235 M HN 0.991 nan 8.290 nan 0.000 0.470 236 G N 2.901 110.691 108.800 -1.683 0.000 2.473 236 G HA2 0.752 4.708 3.960 -0.006 0.000 0.321 236 G HA3 0.752 4.708 3.960 -0.006 0.000 0.321 236 G C -3.216 171.392 174.900 -0.485 0.000 1.200 236 G CA -1.553 42.813 45.100 -1.224 0.000 0.963 236 G HN 0.390 nan 8.290 nan 0.000 0.483 237 P HA 0.047 nan 4.420 nan 0.000 0.264 237 P C -0.424 176.951 177.300 0.125 0.000 1.193 237 P CA 0.378 63.533 63.100 0.092 0.000 0.763 237 P CB 0.418 32.215 31.700 0.163 0.000 0.810 238 H N 2.955 122.165 119.070 0.234 0.000 2.710 238 H HA 0.215 4.767 4.556 -0.006 0.000 0.361 238 H C 0.378 175.931 175.328 0.375 0.000 1.175 238 H CA -0.752 55.479 56.048 0.305 0.000 1.206 238 H CB 1.011 31.078 29.762 0.508 0.000 1.750 238 H HN 0.265 nan 8.280 nan 0.000 0.553 239 F N 2.389 122.437 119.950 0.163 0.000 2.171 239 F HA -0.112 4.412 4.527 -0.006 0.000 0.300 239 F C 1.575 177.615 175.800 0.401 0.000 1.090 239 F CA 1.386 59.529 58.000 0.239 0.000 1.293 239 F CB -0.443 38.603 39.000 0.077 0.000 1.013 239 F HN 0.476 nan 8.300 nan 0.000 0.486 240 L N -0.324 121.192 121.223 0.487 0.000 2.313 240 L HA -0.105 4.231 4.340 -0.006 0.000 0.214 240 L C 1.821 178.752 176.870 0.101 0.000 1.119 240 L CA 0.661 55.548 54.840 0.077 0.000 0.809 240 L CB -0.855 41.318 42.059 0.190 0.000 0.933 240 L HN -0.045 nan 8.230 nan 0.000 0.449 241 D N 0.467 121.043 120.400 0.292 0.000 2.239 241 D HA -0.258 4.378 4.640 -0.006 0.000 0.202 241 D C 1.979 178.201 176.300 -0.131 0.000 0.993 241 D CA 1.281 55.397 54.000 0.193 0.000 0.874 241 D CB 0.060 41.059 40.800 0.331 0.000 0.922 241 D HN 0.341 nan 8.370 nan 0.000 0.464 242 E N 1.145 121.261 120.200 -0.140 0.000 2.051 242 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 242 E C 1.588 178.039 176.600 -0.247 0.000 0.991 242 E CA 1.365 57.640 56.400 -0.207 0.000 0.799 242 E CB 0.004 29.667 29.700 -0.060 0.000 0.748 242 E HN 0.155 nan 8.360 nan 0.000 0.449 243 K N -1.089 119.127 120.400 -0.307 0.000 2.288 243 K HA -0.080 4.237 4.320 -0.006 0.000 0.201 243 K C 1.087 177.302 176.600 -0.642 0.000 1.048 243 K CA 1.089 57.096 56.287 -0.466 0.000 0.956 243 K CB -0.115 32.044 32.500 -0.568 0.000 0.746 243 K HN 0.282 nan 8.250 nan 0.000 0.461 244 W N 1.444 122.507 121.300 -0.394 0.000 3.239 244 W HA 0.134 4.791 4.660 -0.006 0.000 0.348 244 W C -0.556 175.812 176.519 -0.251 0.000 1.183 244 W CA -0.295 56.806 57.345 -0.407 0.000 1.819 244 W CB 0.268 29.222 29.460 -0.843 0.000 1.091 244 W HN 0.030 nan 8.180 nan 0.000 0.629 245 E N 0.662 120.786 120.200 -0.127 0.000 2.320 245 E HA -0.210 4.136 4.350 -0.006 0.000 0.234 245 E C -0.325 176.210 176.600 -0.108 0.000 1.183 245 E CA 0.185 56.503 56.400 -0.136 0.000 0.713 245 E CB -1.679 28.005 29.700 -0.026 0.000 1.226 245 E HN 0.087 nan 8.360 nan 0.000 0.382 246 I N 0.180 120.632 120.570 -0.196 0.000 2.441 246 I HA 0.296 4.462 4.170 -0.006 0.000 0.295 246 I C 0.443 176.426 176.117 -0.223 0.000 0.994 246 I CA -0.371 60.919 61.300 -0.017 0.000 1.144 246 I CB 0.857 39.022 38.000 0.274 0.000 1.314 246 I HN 0.017 nan 8.210 nan 0.000 0.445 247 F N 2.618 122.683 119.950 0.193 0.000 2.802 247 F HA 0.284 4.807 4.527 -0.006 0.000 0.346 247 F C 0.044 175.924 175.800 0.132 0.000 1.229 247 F CA -0.655 57.441 58.000 0.160 0.000 1.142 247 F CB 0.409 39.477 39.000 0.114 0.000 1.146 247 F HN 0.290 nan 8.300 nan 0.000 0.510 248 D N 0.515 121.094 120.400 0.298 0.000 2.340 248 D HA 0.387 5.023 4.640 -0.006 0.000 0.240 248 D C -2.530 173.892 176.300 0.203 0.000 1.001 248 D CA -1.426 52.688 54.000 0.190 0.000 0.888 248 D CB 2.117 42.976 40.800 0.097 0.000 1.310 248 D HN -0.153 nan 8.370 nan 0.000 0.474 249 P HA 0.197 nan 4.420 nan 0.000 0.272 249 P C -0.578 176.759 177.300 0.063 0.000 1.230 249 P CA -0.284 62.823 63.100 0.013 0.000 0.788 249 P CB 0.511 32.201 31.700 -0.016 0.000 0.949 250 W N -0.001 121.269 121.300 -0.051 0.000 2.989 250 W HA 0.565 5.222 4.660 -0.006 0.000 0.344 250 W C -2.184 174.340 176.519 0.009 0.000 1.233 250 W CA -1.147 56.135 57.345 -0.107 0.000 1.187 250 W CB 0.418 29.673 29.460 -0.342 0.000 1.443 250 W HN 0.301 nan 8.180 nan 0.000 0.573 251 V N -0.637 119.592 119.914 0.525 0.000 2.925 251 V HA 1.034 5.150 4.120 -0.006 0.000 0.311 251 V C -0.580 175.911 176.094 0.661 0.000 1.104 251 V CA -0.429 62.133 62.300 0.436 0.000 0.954 251 V CB 1.325 33.266 31.823 0.196 0.000 1.022 251 V HN 1.283 nan 8.190 nan 0.000 0.427 252 G N 2.197 111.346 108.800 0.582 0.000 2.719 252 G HA2 0.686 4.642 3.960 -0.006 0.000 0.298 252 G HA3 0.686 4.642 3.960 -0.006 0.000 0.298 252 G C -2.232 172.827 174.900 0.265 0.000 1.411 252 G CA -0.735 44.621 45.100 0.428 0.000 0.991 252 G HN 1.117 nan 8.290 nan 0.000 0.509 253 L N 1.487 122.832 121.223 0.203 0.000 2.410 253 L HA 0.886 5.222 4.340 -0.006 0.000 0.270 253 L C 0.207 177.149 176.870 0.120 0.000 0.983 253 L CA -0.423 54.481 54.840 0.105 0.000 0.822 253 L CB 2.154 44.294 42.059 0.134 0.000 1.285 253 L HN 0.790 nan 8.230 nan 0.000 0.409 254 G N 3.237 112.022 108.800 -0.026 0.000 2.513 254 G HA2 0.651 4.607 3.960 -0.006 0.000 0.317 254 G HA3 0.651 4.607 3.960 -0.006 0.000 0.317 254 G C -1.648 173.216 174.900 -0.060 0.000 1.277 254 G CA -0.262 44.878 45.100 0.066 0.000 0.955 254 G HN 0.294 nan 8.290 nan 0.000 0.484 255 F N 0.416 120.364 119.950 -0.004 0.000 2.546 255 F HA 0.661 5.185 4.527 -0.005 0.000 0.320 255 F C 0.710 176.514 175.800 0.005 0.000 1.076 255 F CA -1.194 56.797 58.000 -0.016 0.000 0.928 255 F CB 2.607 41.582 39.000 -0.041 0.000 1.189 255 F HN 0.589 nan 8.300 nan 0.000 0.465 256 G N 2.484 111.390 108.800 0.177 0.000 2.377 256 G HA2 0.464 4.420 3.960 -0.006 0.000 0.316 256 G HA3 0.464 4.420 3.960 -0.006 0.000 0.316 256 G C 0.551 175.512 174.900 0.102 0.000 1.115 256 G CA -0.444 44.724 45.100 0.113 0.000 0.952 256 G HN 0.741 nan 8.290 nan 0.000 0.441 257 L N 1.750 123.024 121.223 0.085 0.000 2.093 257 L HA -0.072 4.264 4.340 -0.006 0.000 0.208 257 L C 2.615 179.495 176.870 0.016 0.000 1.085 257 L CA 1.061 55.923 54.840 0.036 0.000 0.755 257 L CB -0.152 41.911 42.059 0.007 0.000 0.904 257 L HN 0.430 nan 8.230 nan 0.000 0.435 258 E N 0.019 120.228 120.200 0.015 0.000 2.077 258 E HA -0.211 4.135 4.350 -0.006 0.000 0.193 258 E C 2.208 178.799 176.600 -0.015 0.000 0.989 258 E CA 0.936 57.330 56.400 -0.010 0.000 0.800 258 E CB -0.174 29.515 29.700 -0.019 0.000 0.746 258 E HN 0.262 nan 8.360 nan 0.000 0.452 259 R N 0.366 120.860 120.500 -0.009 0.000 2.092 259 R HA -0.062 4.274 4.340 -0.006 0.000 0.231 259 R C 2.143 178.447 176.300 0.005 0.000 1.119 259 R CA 0.866 56.959 56.100 -0.012 0.000 0.970 259 R CB -0.208 30.078 30.300 -0.024 0.000 0.864 259 R HN 0.192 nan 8.270 nan 0.000 0.440 260 L N 0.620 121.858 121.223 0.024 0.000 1.994 260 L HA -0.222 4.115 4.340 -0.006 0.000 0.208 260 L C 2.452 179.327 176.870 0.009 0.000 1.071 260 L CA 1.403 56.262 54.840 0.032 0.000 0.745 260 L CB -0.438 41.646 42.059 0.042 0.000 0.892 260 L HN 0.326 nan 8.230 nan 0.000 0.431 261 L N -0.863 120.359 121.223 -0.002 0.000 2.042 261 L HA -0.304 4.032 4.340 -0.006 0.000 0.210 261 L C 2.681 179.543 176.870 -0.013 0.000 1.076 261 L CA 1.497 56.331 54.840 -0.009 0.000 0.749 261 L CB -0.390 41.660 42.059 -0.014 0.000 0.893 261 L HN 0.392 nan 8.230 nan 0.000 0.432 262 M N -0.141 119.448 119.600 -0.018 0.000 2.117 262 M HA -0.239 4.237 4.480 -0.006 0.000 0.262 262 M C 2.199 178.492 176.300 -0.012 0.000 1.065 262 M CA 1.925 57.212 55.300 -0.023 0.000 1.114 262 M CB -0.073 32.512 32.600 -0.024 0.000 1.361 262 M HN 0.141 nan 8.290 nan 0.000 0.408 263 I N -0.450 120.119 120.570 -0.001 0.000 2.286 263 I HA -0.255 3.912 4.170 -0.006 0.000 0.245 263 I C 2.775 178.899 176.117 0.011 0.000 1.104 263 I CA 1.038 62.343 61.300 0.008 0.000 1.397 263 I CB -0.627 37.384 38.000 0.018 0.000 1.072 263 I HN 0.390 nan 8.210 nan 0.000 0.417 264 R N 1.156 121.662 120.500 0.010 0.000 2.066 264 R HA -0.162 4.174 4.340 -0.006 0.000 0.232 264 R C 1.822 178.125 176.300 0.004 0.000 1.131 264 R CA 1.516 57.623 56.100 0.012 0.000 0.955 264 R CB -0.084 30.221 30.300 0.009 0.000 0.851 264 R HN 0.276 nan 8.270 nan 0.000 0.432 265 E N -0.512 119.684 120.200 -0.007 0.000 2.371 265 E HA 0.020 4.366 4.350 -0.006 0.000 0.194 265 E C 0.815 177.399 176.600 -0.027 0.000 1.012 265 E CA 0.815 57.203 56.400 -0.019 0.000 0.860 265 E CB 0.040 29.722 29.700 -0.030 0.000 0.811 265 E HN 0.635 nan 8.360 nan 0.000 0.502 266 G N 2.792 111.580 108.800 -0.020 0.000 2.272 266 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.280 266 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.280 266 G C 0.481 175.358 174.900 -0.038 0.000 1.067 266 G CA 0.785 45.872 45.100 -0.021 0.000 0.902 266 G HN 0.352 nan 8.290 nan 0.000 0.500 267 T N -3.314 111.213 114.554 -0.045 0.000 2.824 267 T HA 0.643 4.989 4.350 -0.006 0.000 0.277 267 T C 1.154 175.813 174.700 -0.067 0.000 0.975 267 T CA -0.049 62.014 62.100 -0.062 0.000 0.966 267 T CB 1.740 70.568 68.868 -0.067 0.000 1.054 267 T HN 0.033 nan 8.240 nan 0.000 0.533 268 Q N -0.295 119.442 119.800 -0.104 0.000 2.134 268 Q HA 0.076 4.412 4.340 -0.006 0.000 0.195 268 Q C 0.246 176.171 176.000 -0.124 0.000 0.958 268 Q CA 1.211 56.918 55.803 -0.160 0.000 0.840 268 Q CB -0.057 28.502 28.738 -0.299 0.000 0.918 268 Q HN 0.663 nan 8.270 nan 0.000 0.467 269 H N 0.093 119.125 119.070 -0.063 0.000 2.458 269 H HA 0.123 4.675 4.556 -0.006 0.000 0.330 269 H C 0.782 176.018 175.328 -0.153 0.000 1.111 269 H CA -0.546 55.447 56.048 -0.092 0.000 1.245 269 H CB 1.997 31.697 29.762 -0.105 0.000 1.456 269 H HN -0.124 nan 8.280 nan 0.000 0.488 270 V N 3.423 123.348 119.914 0.019 0.000 2.913 270 V HA -0.201 3.916 4.120 -0.006 0.000 0.260 270 V C 1.383 177.397 176.094 -0.134 0.000 1.098 270 V CA 1.651 63.918 62.300 -0.055 0.000 1.121 270 V CB -0.024 31.773 31.823 -0.043 0.000 0.714 270 V HN 0.619 nan 8.190 nan 0.000 0.487 271 Q N 0.069 119.746 119.800 -0.205 0.000 2.230 271 Q HA -0.109 4.228 4.340 -0.006 0.000 0.202 271 Q C 2.428 178.064 176.000 -0.607 0.000 0.963 271 Q CA 1.529 57.133 55.803 -0.331 0.000 0.866 271 Q CB -0.540 27.999 28.738 -0.331 0.000 0.931 271 Q HN 0.753 nan 8.270 nan 0.000 0.452 272 S N -0.325 114.922 115.700 -0.756 0.000 2.407 272 S HA -0.211 4.255 4.470 -0.006 0.000 0.235 272 S C 1.449 175.887 174.600 -0.271 0.000 1.036 272 S CA 1.391 59.145 58.200 -0.743 0.000 1.013 272 S CB -0.027 62.979 63.200 -0.324 0.000 0.820 272 S HN 0.443 nan 8.310 nan 0.000 0.476 273 M N 0.366 119.862 119.600 -0.175 0.000 2.416 273 M HA 0.446 4.923 4.480 -0.006 0.000 0.337 273 M C 0.322 176.590 176.300 -0.054 0.000 1.074 273 M CA -0.124 55.135 55.300 -0.068 0.000 0.968 273 M CB 1.106 33.682 32.600 -0.039 0.000 1.472 273 M HN 0.376 nan 8.290 nan 0.000 0.539 274 A N 0.889 123.661 122.820 -0.080 0.000 2.240 274 A HA 0.613 4.930 4.320 -0.006 0.000 0.292 274 A C 0.025 177.592 177.584 -0.027 0.000 1.121 274 A CA -0.528 51.477 52.037 -0.052 0.000 0.851 274 A CB 0.509 19.471 19.000 -0.063 0.000 1.167 274 A HN 0.427 nan 8.150 nan 0.000 0.503 275 R N 0.179 120.662 120.500 -0.029 0.000 2.502 275 R HA 0.343 4.680 4.340 -0.006 0.000 0.292 275 R C -0.174 176.132 176.300 0.010 0.000 0.998 275 R CA 0.647 56.738 56.100 -0.015 0.000 1.056 275 R CB 0.255 30.533 30.300 -0.036 0.000 0.939 275 R HN 0.623 nan 8.270 nan 0.000 0.411 276 S N 2.077 117.799 115.700 0.036 0.000 2.588 276 S HA 0.349 4.815 4.470 -0.006 0.000 0.269 276 S C -0.152 174.491 174.600 0.071 0.000 1.157 276 S CA -0.801 57.443 58.200 0.074 0.000 0.824 276 S CB 1.167 64.452 63.200 0.143 0.000 1.126 276 S HN 0.570 nan 8.310 nan 0.000 0.464 277 L N 1.860 123.126 121.223 0.072 0.000 2.817 277 L HA 0.319 4.655 4.340 -0.006 0.000 0.248 277 L C 1.282 178.175 176.870 0.038 0.000 1.133 277 L CA 0.104 54.971 54.840 0.045 0.000 0.935 277 L CB 0.503 42.579 42.059 0.028 0.000 1.266 277 L HN 0.542 nan 8.230 nan 0.000 0.535 278 S N -1.368 114.375 115.700 0.071 0.000 2.506 278 S HA 0.227 4.693 4.470 -0.006 0.000 0.219 278 S C -0.122 174.404 174.600 -0.123 0.000 1.031 278 S CA 0.077 58.258 58.200 -0.033 0.000 0.911 278 S CB 0.383 63.553 63.200 -0.050 0.000 0.812 278 S HN 0.126 nan 8.310 nan 0.000 0.497 279 Y N 0.120 120.429 120.300 0.014 0.000 2.633 279 Y HA 0.735 5.281 4.550 -0.007 0.000 0.339 279 Y C -0.443 175.469 175.900 0.020 0.000 1.045 279 Y CA -1.234 56.878 58.100 0.020 0.000 1.098 279 Y CB 1.165 39.640 38.460 0.026 0.000 1.296 279 Y HN -0.084 nan 8.280 nan 0.000 0.494 280 L N 1.676 123.029 121.223 0.216 0.000 2.614 280 L HA 0.254 4.590 4.340 -0.006 0.000 0.264 280 L C -1.183 175.768 176.870 0.134 0.000 0.940 280 L CA -0.411 54.505 54.840 0.127 0.000 0.903 280 L CB 1.599 43.705 42.059 0.079 0.000 1.306 280 L HN 0.882 nan 8.230 nan 0.000 0.410 281 D N 3.722 124.187 120.400 0.108 0.000 2.701 281 D HA -0.177 4.460 4.640 -0.006 0.000 0.235 281 D C 1.066 177.480 176.300 0.190 0.000 1.155 281 D CA 2.028 56.104 54.000 0.127 0.000 0.649 281 D CB -0.633 40.224 40.800 0.094 0.000 1.050 281 D HN 1.205 nan 8.370 nan 0.000 0.425 282 G N -2.194 106.680 108.800 0.124 0.000 2.179 282 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.260 282 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.260 282 G C 0.332 175.319 174.900 0.146 0.000 0.977 282 G CA 0.301 45.447 45.100 0.077 0.000 0.641 282 G HN 0.964 nan 8.290 nan 0.000 0.533 283 V N 0.879 120.921 119.914 0.213 0.000 2.417 283 V HA 0.645 4.761 4.120 -0.006 0.000 0.291 283 V C 0.748 176.941 176.094 0.165 0.000 1.024 283 V CA -1.071 61.336 62.300 0.177 0.000 0.861 283 V CB 1.605 33.512 31.823 0.139 0.000 0.985 283 V HN 0.465 nan 8.190 nan 0.000 0.436 284 R N 3.306 123.833 120.500 0.046 0.000 2.489 284 R HA 0.244 4.580 4.340 -0.006 0.000 0.287 284 R C 0.677 176.881 176.300 -0.160 0.000 1.053 284 R CA 0.279 56.197 56.100 -0.303 0.000 1.036 284 R CB 0.180 30.273 30.300 -0.345 0.000 0.966 284 R HN 0.721 nan 8.270 nan 0.000 0.432 285 L N 2.706 123.826 121.223 -0.171 0.000 2.156 285 L HA -0.060 4.276 4.340 -0.006 0.000 0.208 285 L C 0.929 177.753 176.870 -0.077 0.000 1.095 285 L CA 0.742 55.531 54.840 -0.085 0.000 0.770 285 L CB -0.492 41.532 42.059 -0.058 0.000 0.914 285 L HN 0.708 nan 8.230 nan 0.000 0.439 286 N N 2.226 120.867 118.700 -0.098 0.000 3.193 286 N HA 0.071 4.808 4.740 -0.006 0.000 0.312 286 N C -0.279 175.195 175.510 -0.060 0.000 1.261 286 N CA 0.025 53.034 53.050 -0.067 0.000 1.208 286 N CB -0.557 37.891 38.487 -0.064 0.000 1.471 286 N HN 0.447 nan 8.380 nan 0.000 0.548 287 I N 0.000 120.537 120.570 -0.055 0.000 2.984 287 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 287 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 287 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 287 I HN 0.000 nan 8.210 nan 0.000 0.494