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 3imf_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKEKVVIIT GGSSGXGKGX ATRFAKEGAR VVITGRTKEK LEEAKLEIEQ DATA SEQUENCE FPGQILTVQX DVRNTDDIQK XIEQIDEKFG RIDILINNAA GNFICPAEDL DATA SEQUENCE SVNGWNSVIN IVLNGTFYCS QAIGKYWIEK GIKGNIINXV ATYAWDAGPG DATA SEQUENCE VIHSAAAKAG VLAXTKTLAV EWGRKYGIRV NAIAPGPIER TGGADXXXXX DATA SEQUENCE EEXAKRTIQS VPLGRLGTPE EIAGLAYYLC SDEAAYINGT CXTXDGGQHL DATA SEQUENCE HQYP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.608 177.584 0.041 0.000 1.274 0 A CA 0.000 52.052 52.037 0.026 0.000 0.836 0 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 E N 1.163 121.383 120.200 0.034 0.000 2.481 3 E HA 0.131 4.481 4.350 0.001 0.000 0.198 3 E C -0.534 176.068 176.600 0.003 0.000 1.027 3 E CA 0.032 56.442 56.400 0.017 0.000 0.900 3 E CB 0.760 30.470 29.700 0.017 0.000 0.993 3 E HN 0.110 nan 8.360 nan 0.000 0.482 4 K N 0.957 121.363 120.400 0.009 0.000 2.098 4 K HA 0.385 4.706 4.320 0.001 0.000 0.257 4 K C -0.576 175.992 176.600 -0.052 0.000 0.999 4 K CA -0.420 55.863 56.287 -0.006 0.000 0.924 4 K CB 2.018 34.525 32.500 0.011 0.000 1.028 4 K HN -0.184 nan 8.250 nan 0.000 0.466 5 V N 2.490 122.375 119.914 -0.048 0.000 2.409 5 V HA 0.256 4.377 4.120 0.001 0.000 0.291 5 V C -0.678 175.380 176.094 -0.060 0.000 1.020 5 V CA -0.872 61.378 62.300 -0.084 0.000 0.848 5 V CB 1.718 33.531 31.823 -0.017 0.000 0.990 5 V HN 0.424 nan 8.190 nan 0.000 0.430 6 V N 6.469 126.309 119.914 -0.123 0.000 2.409 6 V HA 0.524 4.644 4.120 0.001 0.000 0.291 6 V C -0.193 175.820 176.094 -0.134 0.000 1.020 6 V CA -0.478 61.701 62.300 -0.200 0.000 0.848 6 V CB 1.838 33.383 31.823 -0.464 0.000 0.990 6 V HN 0.678 nan 8.190 nan 0.000 0.430 7 I N 5.850 126.364 120.570 -0.094 0.000 2.336 7 I HA 0.483 4.653 4.170 0.001 0.000 0.292 7 I C -0.521 175.554 176.117 -0.069 0.000 0.991 7 I CA -0.234 61.027 61.300 -0.064 0.000 1.227 7 I CB 1.348 39.312 38.000 -0.059 0.000 1.366 7 I HN 0.447 nan 8.210 nan 0.000 0.466 8 I N 5.658 126.201 120.570 -0.045 0.000 2.411 8 I HA 0.203 4.374 4.170 0.001 0.000 0.284 8 I C 0.378 176.492 176.117 -0.005 0.000 1.012 8 I CA -0.565 60.723 61.300 -0.020 0.000 1.119 8 I CB 1.771 39.772 38.000 0.002 0.000 1.261 8 I HN 0.563 nan 8.210 nan 0.000 0.448 9 T N 1.496 116.048 114.554 -0.003 0.000 2.913 9 T HA 0.425 4.776 4.350 0.001 0.000 0.297 9 T C 1.106 175.813 174.700 0.012 0.000 1.029 9 T CA 0.161 62.261 62.100 0.001 0.000 1.104 9 T CB 1.436 70.302 68.868 -0.003 0.000 0.964 9 T HN 1.049 nan 8.240 nan 0.000 0.532 10 G N 1.435 110.243 108.800 0.013 0.000 2.295 10 G HA2 -0.122 3.839 3.960 0.001 0.000 0.287 10 G HA3 -0.122 3.839 3.960 0.001 0.000 0.287 10 G C 0.735 175.649 174.900 0.023 0.000 1.055 10 G CA 0.006 45.117 45.100 0.019 0.000 0.922 10 G HN 1.479 nan 8.290 nan 0.000 0.503 11 G N -0.468 108.345 108.800 0.021 0.000 3.141 11 G HA2 0.355 4.316 3.960 0.001 0.000 0.218 11 G HA3 0.355 4.316 3.960 0.001 0.000 0.218 11 G C 1.475 176.391 174.900 0.027 0.000 1.170 11 G CA 1.260 46.377 45.100 0.028 0.000 0.769 11 G HN 1.391 nan 8.290 nan 0.000 0.546 12 S N -0.366 115.347 115.700 0.022 0.000 2.548 12 S HA 0.327 4.798 4.470 0.001 0.000 0.215 12 S C 0.895 175.508 174.600 0.021 0.000 0.976 12 S CA 0.429 58.640 58.200 0.019 0.000 0.908 12 S CB 0.059 63.267 63.200 0.014 0.000 0.781 12 S HN 0.637 nan 8.310 nan 0.000 0.519 13 S N -0.969 114.746 115.700 0.025 0.000 2.615 13 S HA 0.722 5.193 4.470 0.001 0.000 0.269 13 S C 0.230 174.848 174.600 0.030 0.000 1.161 13 S CA -0.363 57.852 58.200 0.025 0.000 0.817 13 S CB 0.713 63.927 63.200 0.023 0.000 1.131 13 S HN 1.644 nan 8.310 nan 0.000 0.467 17 K N 1.110 121.541 120.400 0.051 0.000 2.155 17 K HA 0.171 4.491 4.320 0.001 0.000 0.203 17 K C 1.617 178.249 176.600 0.054 0.000 1.052 17 K CA 0.976 57.292 56.287 0.048 0.000 0.948 17 K CB -0.416 32.104 32.500 0.033 0.000 0.728 17 K HN 0.323 nan 8.250 nan 0.000 0.448 21 T N 0.687 115.291 114.554 0.083 0.000 2.684 21 T HA -0.179 4.172 4.350 0.001 0.000 0.267 21 T C 2.007 176.712 174.700 0.009 0.000 1.036 21 T CA 2.046 64.168 62.100 0.035 0.000 1.148 21 T CB -0.260 68.616 68.868 0.014 0.000 0.863 21 T HN 0.445 nan 8.240 nan 0.000 0.436 22 R N 0.711 121.195 120.500 -0.026 0.000 2.066 22 R HA 0.037 4.377 4.340 0.001 0.000 0.232 22 R C 1.971 178.164 176.300 -0.178 0.000 1.131 22 R CA 1.498 57.497 56.100 -0.169 0.000 0.955 22 R CB -1.139 28.991 30.300 -0.282 0.000 0.851 22 R HN 0.393 nan 8.270 nan 0.000 0.432 23 F N 0.422 120.397 119.950 0.041 0.000 2.171 23 F HA -0.055 4.475 4.527 0.006 0.000 0.300 23 F C 2.387 178.215 175.800 0.047 0.000 1.090 23 F CA 1.463 59.522 58.000 0.098 0.000 1.293 23 F CB -0.764 38.302 39.000 0.111 0.000 1.013 23 F HN 0.211 nan 8.300 nan 0.000 0.486 24 A N -0.035 122.889 122.820 0.173 0.000 1.898 24 A HA -0.158 4.163 4.320 0.001 0.000 0.216 24 A C 2.247 179.868 177.584 0.061 0.000 1.181 24 A CA 1.307 53.393 52.037 0.082 0.000 0.620 24 A CB -0.488 18.526 19.000 0.024 0.000 0.819 24 A HN 0.256 nan 8.150 nan 0.000 0.442 25 K N -0.122 120.289 120.400 0.018 0.000 2.147 25 K HA -0.098 4.223 4.320 0.001 0.000 0.205 25 K C 1.140 177.738 176.600 -0.004 0.000 1.049 25 K CA 1.087 57.372 56.287 -0.004 0.000 0.936 25 K CB -0.091 32.375 32.500 -0.055 0.000 0.722 25 K HN 0.456 nan 8.250 nan 0.000 0.446 26 E N -0.291 119.899 120.200 -0.017 0.000 2.502 26 E HA -0.014 4.336 4.350 0.001 0.000 0.194 26 E C 1.058 177.727 176.600 0.115 0.000 1.062 26 E CA 0.530 56.938 56.400 0.013 0.000 0.867 26 E CB 0.440 30.132 29.700 -0.012 0.000 0.888 26 E HN 0.528 nan 8.360 nan 0.000 0.510 27 G N 1.042 109.925 108.800 0.139 0.000 2.175 27 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 27 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 27 G C 0.545 175.561 174.900 0.193 0.000 0.982 27 G CA 0.166 45.382 45.100 0.193 0.000 0.641 27 G HN 0.528 nan 8.290 nan 0.000 0.527 28 A N 0.209 123.133 122.820 0.174 0.000 2.366 28 A HA 0.708 5.028 4.320 0.001 0.000 0.249 28 A C 0.821 178.413 177.584 0.013 0.000 1.084 28 A CA -0.140 51.965 52.037 0.115 0.000 0.794 28 A CB 0.367 19.474 19.000 0.179 0.000 1.034 28 A HN 0.366 nan 8.150 nan 0.000 0.491 29 R N 0.171 120.600 120.500 -0.119 0.000 2.390 29 R HA 0.450 4.791 4.340 0.001 0.000 0.291 29 R C -1.063 175.120 176.300 -0.195 0.000 1.070 29 R CA -0.236 55.683 56.100 -0.302 0.000 1.014 29 R CB 0.790 30.625 30.300 -0.774 0.000 1.007 29 R HN 0.397 nan 8.270 nan 0.000 0.466 30 V N 3.191 123.029 119.914 -0.128 0.000 2.588 30 V HA 0.315 4.436 4.120 0.001 0.000 0.304 30 V C -0.144 175.951 176.094 0.002 0.000 1.042 30 V CA -0.924 61.344 62.300 -0.054 0.000 0.877 30 V CB 2.285 34.102 31.823 -0.010 0.000 0.996 30 V HN 0.401 nan 8.190 nan 0.000 0.425 31 V N 6.285 126.207 119.914 0.013 0.000 2.347 31 V HA 0.526 4.646 4.120 0.001 0.000 0.280 31 V C -0.087 176.012 176.094 0.009 0.000 1.021 31 V CA -0.416 61.910 62.300 0.043 0.000 0.847 31 V CB 1.381 33.239 31.823 0.057 0.000 0.990 31 V HN 0.792 nan 8.190 nan 0.000 0.444 32 I N 2.618 123.195 120.570 0.012 0.000 2.441 32 I HA 0.874 5.045 4.170 0.001 0.000 0.295 32 I C 0.175 176.294 176.117 0.003 0.000 0.994 32 I CA -0.295 61.009 61.300 0.007 0.000 1.144 32 I CB 2.189 40.197 38.000 0.013 0.000 1.314 32 I HN 0.627 nan 8.210 nan 0.000 0.445 33 T N 1.843 116.397 114.554 0.000 0.000 2.940 33 T HA 0.939 5.290 4.350 0.001 0.000 0.288 33 T C -0.110 174.592 174.700 0.003 0.000 1.033 33 T CA -0.487 61.612 62.100 -0.002 0.000 1.033 33 T CB 1.796 70.659 68.868 -0.008 0.000 1.079 33 T HN 1.266 nan 8.240 nan 0.000 0.496 34 G N 0.683 109.484 108.800 0.002 0.000 2.466 34 G HA2 0.442 4.403 3.960 0.001 0.000 0.291 34 G HA3 0.442 4.403 3.960 0.001 0.000 0.291 34 G C -0.158 174.744 174.900 0.004 0.000 1.460 34 G CA -0.873 44.231 45.100 0.006 0.000 0.791 34 G HN 0.515 nan 8.290 nan 0.000 0.505 35 R N -0.583 119.921 120.500 0.006 0.000 2.223 35 R HA 0.143 4.484 4.340 0.001 0.000 0.198 35 R C 1.267 177.568 176.300 0.002 0.000 0.984 35 R CA 1.116 57.219 56.100 0.004 0.000 1.018 35 R CB -0.112 30.191 30.300 0.006 0.000 0.945 35 R HN 0.735 nan 8.270 nan 0.000 0.479 36 T N -2.212 112.344 114.554 0.003 0.000 2.792 36 T HA 0.337 4.687 4.350 0.001 0.000 0.280 36 T C 0.849 175.550 174.700 0.001 0.000 0.990 36 T CA -0.802 61.299 62.100 0.002 0.000 0.960 36 T CB 2.799 71.669 68.868 0.003 0.000 0.939 36 T HN -0.076 nan 8.240 nan 0.000 0.439 37 K N 1.558 121.957 120.400 -0.001 0.000 2.026 37 K HA -0.140 4.180 4.320 0.001 0.000 0.208 37 K C 1.862 178.462 176.600 -0.000 0.000 1.048 37 K CA 1.523 57.809 56.287 -0.001 0.000 0.929 37 K CB 0.029 32.527 32.500 -0.003 0.000 0.713 37 K HN 0.672 nan 8.250 nan 0.000 0.439 38 E N 1.032 121.233 120.200 0.001 0.000 2.058 38 E HA -0.215 4.136 4.350 0.001 0.000 0.194 38 E C 1.899 178.501 176.600 0.003 0.000 0.997 38 E CA 1.474 57.875 56.400 0.002 0.000 0.801 38 E CB -0.160 29.541 29.700 0.002 0.000 0.746 38 E HN 0.382 nan 8.360 nan 0.000 0.450 39 K N 0.503 120.905 120.400 0.004 0.000 2.097 39 K HA -0.029 4.292 4.320 0.001 0.000 0.205 39 K C 2.451 179.055 176.600 0.006 0.000 1.050 39 K CA 0.675 56.966 56.287 0.006 0.000 0.938 39 K CB -0.187 32.317 32.500 0.008 0.000 0.718 39 K HN 0.054 nan 8.250 nan 0.000 0.442 40 L N 1.130 122.356 121.223 0.005 0.000 2.046 40 L HA -0.202 4.139 4.340 0.001 0.000 0.208 40 L C 2.199 179.070 176.870 0.003 0.000 1.077 40 L CA 1.432 56.275 54.840 0.004 0.000 0.747 40 L CB -0.319 41.742 42.059 0.002 0.000 0.896 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 E N -0.461 119.740 120.200 0.002 0.000 2.150 41 E HA -0.243 4.108 4.350 0.001 0.000 0.193 41 E C 2.036 178.637 176.600 0.002 0.000 0.985 41 E CA 0.875 57.275 56.400 0.001 0.000 0.814 41 E CB 0.005 29.706 29.700 0.001 0.000 0.752 41 E HN 0.450 nan 8.360 nan 0.000 0.466 42 E N 0.783 120.985 120.200 0.003 0.000 2.047 42 E HA -0.186 4.164 4.350 0.001 0.000 0.191 42 E C 2.091 178.694 176.600 0.005 0.000 0.987 42 E CA 0.944 57.347 56.400 0.004 0.000 0.799 42 E CB -0.037 29.666 29.700 0.006 0.000 0.752 42 E HN 0.199 nan 8.360 nan 0.000 0.449 43 A N 1.767 124.591 122.820 0.006 0.000 1.902 43 A HA -0.225 4.096 4.320 0.001 0.000 0.217 43 A C 2.127 179.713 177.584 0.004 0.000 1.181 43 A CA 1.794 53.836 52.037 0.008 0.000 0.623 43 A CB -0.530 18.477 19.000 0.011 0.000 0.818 43 A HN 0.217 nan 8.150 nan 0.000 0.443 44 K N -0.282 120.119 120.400 0.000 0.000 2.009 44 K HA -0.128 4.192 4.320 0.001 0.000 0.210 44 K C 1.957 178.550 176.600 -0.010 0.000 1.049 44 K CA 1.647 57.930 56.287 -0.007 0.000 0.929 44 K CB -0.375 32.120 32.500 -0.008 0.000 0.714 44 K HN 0.454 nan 8.250 nan 0.000 0.440 45 L N 0.915 122.135 121.223 -0.005 0.000 2.079 45 L HA -0.213 4.128 4.340 0.001 0.000 0.210 45 L C 2.721 179.590 176.870 -0.001 0.000 1.081 45 L CA 1.705 56.543 54.840 -0.003 0.000 0.752 45 L CB -0.373 41.687 42.059 0.001 0.000 0.896 45 L HN 0.458 nan 8.230 nan 0.000 0.433 46 E N 0.614 120.814 120.200 0.001 0.000 2.107 46 E HA -0.215 4.136 4.350 0.001 0.000 0.191 46 E C 2.088 178.688 176.600 0.001 0.000 0.982 46 E CA 1.384 57.786 56.400 0.003 0.000 0.809 46 E CB 0.071 29.774 29.700 0.005 0.000 0.756 46 E HN 0.702 nan 8.360 nan 0.000 0.459 47 I N -1.923 118.646 120.570 -0.003 0.000 3.854 47 I HA 0.222 4.393 4.170 0.001 0.000 0.312 47 I C 0.748 176.853 176.117 -0.021 0.000 1.273 47 I CA -0.303 60.995 61.300 -0.004 0.000 1.298 47 I CB 0.099 38.102 38.000 0.005 0.000 1.071 47 I HN -0.129 nan 8.210 nan 0.000 0.428 48 E N 2.070 122.248 120.200 -0.037 0.000 2.376 48 E HA 0.001 4.351 4.350 0.001 0.000 0.266 48 E C 0.456 177.024 176.600 -0.052 0.000 1.009 48 E CA -0.037 56.315 56.400 -0.080 0.000 0.902 48 E CB 0.674 30.321 29.700 -0.087 0.000 0.972 48 E HN 0.323 nan 8.360 nan 0.000 0.439 49 Q N 3.085 122.842 119.800 -0.073 0.000 2.391 49 Q HA 0.138 4.479 4.340 0.001 0.000 0.211 49 Q C -0.257 175.851 176.000 0.179 0.000 0.908 49 Q CA 0.495 56.334 55.803 0.061 0.000 0.920 49 Q CB 0.375 29.197 28.738 0.140 0.000 1.056 49 Q HN 0.526 nan 8.270 nan 0.000 0.523 50 F N -2.284 117.680 119.950 0.022 0.000 2.678 50 F HA 0.609 5.134 4.527 -0.002 0.000 0.308 50 F C -3.036 172.784 175.800 0.033 0.000 1.118 50 F CA -3.069 54.946 58.000 0.024 0.000 0.959 50 F CB 0.715 39.728 39.000 0.021 0.000 1.305 50 F HN -0.316 nan 8.300 nan 0.000 0.443 51 P HA 0.219 nan 4.420 nan 0.000 0.258 51 P C 0.736 178.107 177.300 0.119 0.000 1.172 51 P CA 2.060 65.231 63.100 0.118 0.000 0.762 51 P CB 0.527 32.312 31.700 0.141 0.000 0.764 52 G N 2.827 111.639 108.800 0.020 0.000 2.159 52 G HA2 -0.341 3.619 3.960 0.001 0.000 0.256 52 G HA3 -0.341 3.619 3.960 0.001 0.000 0.256 52 G C 1.043 175.945 174.900 0.002 0.000 0.977 52 G CA 0.424 45.564 45.100 0.067 0.000 0.652 52 G HN 0.571 nan 8.290 nan 0.000 0.531 53 Q N -0.629 118.944 119.800 -0.378 0.000 2.172 53 Q HA 0.092 4.432 4.340 0.001 0.000 0.200 53 Q C 0.925 176.783 176.000 -0.237 0.000 0.964 53 Q CA 0.799 56.234 55.803 -0.614 0.000 0.855 53 Q CB -0.019 27.923 28.738 -1.326 0.000 0.918 53 Q HN 0.507 nan 8.270 nan 0.000 0.444 54 I N 2.169 122.657 120.570 -0.136 0.000 2.354 54 I HA 0.239 4.409 4.170 0.001 0.000 0.292 54 I C -0.583 175.566 176.117 0.052 0.000 0.989 54 I CA -0.858 60.421 61.300 -0.035 0.000 1.188 54 I CB 1.267 39.236 38.000 -0.052 0.000 1.342 54 I HN 0.126 nan 8.210 nan 0.000 0.457 55 L N 7.382 128.669 121.223 0.105 0.000 2.305 55 L HA 0.527 4.868 4.340 0.001 0.000 0.284 55 L C 0.267 177.160 176.870 0.040 0.000 1.013 55 L CA -0.025 54.869 54.840 0.090 0.000 0.819 55 L CB 1.452 43.597 42.059 0.144 0.000 1.227 55 L HN 0.747 nan 8.230 nan 0.000 0.417 56 T N 2.293 116.855 114.554 0.014 0.000 2.799 56 T HA 0.722 5.073 4.350 0.001 0.000 0.286 56 T C -0.397 174.299 174.700 -0.007 0.000 0.973 56 T CA -0.691 61.411 62.100 0.004 0.000 1.035 56 T CB 1.290 70.158 68.868 0.000 0.000 0.932 56 T HN 0.359 nan 8.240 nan 0.000 0.469 57 V N 3.734 123.642 119.914 -0.009 0.000 2.443 57 V HA 0.400 4.521 4.120 0.001 0.000 0.293 57 V C 0.202 176.288 176.094 -0.014 0.000 1.021 57 V CA -0.885 61.404 62.300 -0.017 0.000 0.848 57 V CB 1.256 33.064 31.823 -0.025 0.000 0.998 57 V HN 1.042 nan 8.190 nan 0.000 0.424 61 V N 2.692 122.633 119.914 0.045 0.000 3.026 61 V HA -0.002 4.119 4.120 0.001 0.000 0.265 61 V C 1.719 177.909 176.094 0.159 0.000 1.121 61 V CA 1.166 63.508 62.300 0.071 0.000 1.142 61 V CB -0.605 31.241 31.823 0.040 0.000 0.730 61 V HN 0.460 nan 8.190 nan 0.000 0.503 62 R N 0.935 121.525 120.500 0.150 0.000 2.299 62 R HA 0.169 4.510 4.340 0.001 0.000 0.197 62 R C 0.869 177.296 176.300 0.212 0.000 0.971 62 R CA 0.272 56.525 56.100 0.254 0.000 1.030 62 R CB -0.146 30.247 30.300 0.156 0.000 0.932 62 R HN 0.516 nan 8.270 nan 0.000 0.477 63 N N 0.943 119.702 118.700 0.097 0.000 2.485 63 N HA -0.006 4.734 4.740 0.001 0.000 0.243 63 N C 0.642 176.124 175.510 -0.046 0.000 0.987 63 N CA 0.048 53.101 53.050 0.005 0.000 0.940 63 N CB 1.522 40.011 38.487 0.003 0.000 1.122 63 N HN 0.038 nan 8.380 nan 0.000 0.509 64 T N 0.307 114.769 114.554 -0.153 0.000 2.833 64 T HA -0.105 4.245 4.350 0.001 0.000 0.269 64 T C 0.902 175.537 174.700 -0.109 0.000 1.054 64 T CA 1.026 63.018 62.100 -0.181 0.000 1.135 64 T CB 0.081 68.765 68.868 -0.307 0.000 0.869 64 T HN 0.305 nan 8.240 nan 0.000 0.466 65 D N 1.638 121.986 120.400 -0.087 0.000 2.144 65 D HA -0.055 4.586 4.640 0.001 0.000 0.200 65 D C 1.887 178.154 176.300 -0.054 0.000 0.978 65 D CA 1.044 55.006 54.000 -0.064 0.000 0.833 65 D CB -0.465 40.305 40.800 -0.051 0.000 0.961 65 D HN 0.353 nan 8.370 nan 0.000 0.470 66 D N 0.317 120.691 120.400 -0.045 0.000 2.117 66 D HA -0.079 4.562 4.640 0.001 0.000 0.197 66 D C 2.264 178.536 176.300 -0.047 0.000 0.987 66 D CA 0.421 54.399 54.000 -0.037 0.000 0.829 66 D CB -0.236 40.551 40.800 -0.021 0.000 0.961 66 D HN 0.255 nan 8.370 nan 0.000 0.460 67 I N 0.373 120.913 120.570 -0.050 0.000 2.179 67 I HA -0.307 3.864 4.170 0.001 0.000 0.242 67 I C 2.449 178.512 176.117 -0.089 0.000 1.088 67 I CA 0.966 62.226 61.300 -0.066 0.000 1.357 67 I CB -0.241 37.725 38.000 -0.056 0.000 1.051 67 I HN -0.025 nan 8.210 nan 0.000 0.409 68 Q N 1.837 121.588 119.800 -0.082 0.000 2.077 68 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 68 Q C 1.027 176.981 176.000 -0.075 0.000 0.989 68 Q CA 1.643 57.398 55.803 -0.080 0.000 0.853 68 Q CB -0.122 28.576 28.738 -0.067 0.000 0.907 68 Q HN 0.338 nan 8.270 nan 0.000 0.418 72 E N 1.685 121.823 120.200 -0.102 0.000 2.058 72 E HA -0.307 4.043 4.350 0.001 0.000 0.194 72 E C 1.809 178.364 176.600 -0.073 0.000 0.997 72 E CA 1.991 58.355 56.400 -0.060 0.000 0.801 72 E CB -0.024 29.649 29.700 -0.045 0.000 0.746 72 E HN 0.438 nan 8.360 nan 0.000 0.450 73 Q N 0.729 120.473 119.800 -0.093 0.000 2.084 73 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 73 Q C 2.179 178.083 176.000 -0.160 0.000 0.978 73 Q CA 1.298 57.032 55.803 -0.115 0.000 0.844 73 Q CB -0.034 28.639 28.738 -0.109 0.000 0.898 73 Q HN 0.303 nan 8.270 nan 0.000 0.426 74 I N 0.647 121.129 120.570 -0.147 0.000 2.202 74 I HA -0.242 3.929 4.170 0.001 0.000 0.242 74 I C 2.063 178.127 176.117 -0.089 0.000 1.091 74 I CA 1.460 62.676 61.300 -0.139 0.000 1.368 74 I CB -0.322 37.636 38.000 -0.071 0.000 1.058 74 I HN 0.296 nan 8.210 nan 0.000 0.410 75 D N 0.931 121.298 120.400 -0.054 0.000 2.123 75 D HA -0.215 4.425 4.640 0.001 0.000 0.196 75 D C 2.070 178.386 176.300 0.028 0.000 0.992 75 D CA 1.464 55.500 54.000 0.059 0.000 0.833 75 D CB 0.075 40.959 40.800 0.140 0.000 0.954 75 D HN 0.313 nan 8.370 nan 0.000 0.455 76 E N -0.223 119.956 120.200 -0.034 0.000 2.110 76 E HA -0.184 4.167 4.350 0.001 0.000 0.193 76 E C 1.972 178.517 176.600 -0.091 0.000 0.988 76 E CA 0.797 57.168 56.400 -0.049 0.000 0.804 76 E CB 0.014 29.675 29.700 -0.065 0.000 0.745 76 E HN 0.226 nan 8.360 nan 0.000 0.458 77 K N -0.390 119.881 120.400 -0.214 0.000 2.098 77 K HA -0.029 4.292 4.320 0.001 0.000 0.203 77 K C 1.132 177.561 176.600 -0.285 0.000 1.051 77 K CA 0.856 56.914 56.287 -0.382 0.000 0.957 77 K CB 0.247 32.285 32.500 -0.770 0.000 0.738 77 K HN 0.008 nan 8.250 nan 0.000 0.447 78 F N -1.003 118.966 119.950 0.032 0.000 2.727 78 F HA 0.347 4.878 4.527 0.006 0.000 0.302 78 F C 1.350 177.187 175.800 0.061 0.000 1.107 78 F CA 0.148 58.176 58.000 0.046 0.000 1.277 78 F CB 0.626 39.650 39.000 0.041 0.000 1.079 78 F HN 0.235 nan 8.300 nan 0.000 0.594 79 G N 1.476 110.407 108.800 0.218 0.000 2.168 79 G HA2 -0.305 3.656 3.960 0.001 0.000 0.263 79 G HA3 -0.305 3.656 3.960 0.001 0.000 0.263 79 G C 0.368 175.406 174.900 0.230 0.000 0.977 79 G CA 0.476 45.687 45.100 0.184 0.000 0.659 79 G HN 0.597 nan 8.290 nan 0.000 0.533 80 R N -1.539 119.128 120.500 0.278 0.000 2.712 80 R HA 0.786 5.127 4.340 0.001 0.000 0.272 80 R C -1.581 174.890 176.300 0.284 0.000 1.032 80 R CA -1.225 55.062 56.100 0.311 0.000 0.874 80 R CB 0.984 31.407 30.300 0.204 0.000 1.256 80 R HN 0.362 nan 8.270 nan 0.000 0.468 81 I N 1.047 121.838 120.570 0.369 0.000 2.571 81 I HA 0.241 4.412 4.170 0.001 0.000 0.289 81 I C -0.865 175.535 176.117 0.472 0.000 1.115 81 I CA -0.506 60.975 61.300 0.301 0.000 1.045 81 I CB 2.492 40.557 38.000 0.108 0.000 1.238 81 I HN 0.779 nan 8.210 nan 0.000 0.424 82 D N 4.921 125.478 120.400 0.262 0.000 2.431 82 D HA 0.368 5.008 4.640 0.001 0.000 0.227 82 D C -0.129 176.241 176.300 0.117 0.000 1.030 82 D CA 0.626 54.694 54.000 0.113 0.000 0.897 82 D CB 0.923 41.723 40.800 0.001 0.000 1.058 82 D HN 0.243 nan 8.370 nan 0.000 0.500 83 I N 1.007 121.687 120.570 0.184 0.000 2.619 83 I HA 0.326 4.497 4.170 0.001 0.000 0.292 83 I C -1.701 174.504 176.117 0.147 0.000 1.100 83 I CA -1.114 60.266 61.300 0.133 0.000 1.043 83 I CB 2.896 40.837 38.000 -0.098 0.000 1.239 83 I HN -0.172 nan 8.210 nan 0.000 0.420 84 L N 7.599 128.944 121.223 0.202 0.000 2.349 84 L HA 0.641 4.981 4.340 0.001 0.000 0.278 84 L C -1.279 175.625 176.870 0.055 0.000 0.996 84 L CA -0.086 54.804 54.840 0.083 0.000 0.825 84 L CB 1.369 43.458 42.059 0.051 0.000 1.243 84 L HN 0.415 nan 8.230 nan 0.000 0.412 85 I N 5.204 125.776 120.570 0.004 0.000 2.354 85 I HA 0.347 4.518 4.170 0.001 0.000 0.286 85 I C -0.394 175.734 176.117 0.018 0.000 1.007 85 I CA -0.525 60.787 61.300 0.021 0.000 1.167 85 I CB 1.085 39.096 38.000 0.017 0.000 1.320 85 I HN 0.551 nan 8.210 nan 0.000 0.458 86 N N 5.445 124.160 118.700 0.026 0.000 2.439 86 N HA 0.080 4.821 4.740 0.001 0.000 0.243 86 N C 0.344 175.865 175.510 0.018 0.000 1.088 86 N CA 0.128 53.187 53.050 0.015 0.000 0.940 86 N CB 1.068 39.563 38.487 0.013 0.000 1.180 86 N HN 0.609 nan 8.380 nan 0.000 0.505 87 N N 1.489 120.199 118.700 0.018 0.000 2.445 87 N HA 0.065 4.806 4.740 0.001 0.000 0.204 87 N C -0.002 175.519 175.510 0.018 0.000 1.098 87 N CA -0.185 52.879 53.050 0.023 0.000 0.859 87 N CB 0.280 38.786 38.487 0.033 0.000 1.249 87 N HN 0.433 nan 8.380 nan 0.000 0.462 88 A N 0.595 123.424 122.820 0.015 0.000 2.591 88 A HA 0.422 4.742 4.320 0.001 0.000 0.244 88 A C 0.259 177.852 177.584 0.015 0.000 1.031 88 A CA 0.863 52.909 52.037 0.015 0.000 0.767 88 A CB -0.664 18.343 19.000 0.011 0.000 0.942 88 A HN 0.530 nan 8.150 nan 0.000 0.514 89 A N 1.851 124.686 122.820 0.025 0.000 2.593 89 A HA 0.933 5.253 4.320 0.001 0.000 0.290 89 A C -0.083 177.532 177.584 0.051 0.000 1.126 89 A CA -0.097 51.958 52.037 0.031 0.000 0.695 89 A CB 1.357 20.376 19.000 0.032 0.000 1.290 89 A HN 2.287 nan 8.150 nan 0.000 0.414 90 G N 0.214 109.057 108.800 0.072 0.000 2.731 90 G HA2 0.561 4.522 3.960 0.001 0.000 0.298 90 G HA3 0.561 4.522 3.960 0.001 0.000 0.298 90 G C -1.714 173.286 174.900 0.167 0.000 1.424 90 G CA -0.409 44.763 45.100 0.120 0.000 1.029 90 G HN 0.861 nan 8.290 nan 0.000 0.518 91 N N -0.257 118.585 118.700 0.238 0.000 2.859 91 N HA 0.779 5.520 4.740 0.001 0.000 0.250 91 N C -1.329 174.396 175.510 0.358 0.000 1.341 91 N CA -0.664 52.508 53.050 0.204 0.000 0.881 91 N CB 2.230 40.772 38.487 0.091 0.000 1.516 91 N HN 0.807 nan 8.380 nan 0.000 0.503 92 F N -0.776 119.269 119.950 0.158 0.000 2.829 92 F HA 0.529 5.057 4.527 0.001 0.000 0.319 92 F C -1.725 174.172 175.800 0.162 0.000 1.153 92 F CA -1.108 56.956 58.000 0.106 0.000 0.912 92 F CB 0.546 39.574 39.000 0.045 0.000 1.292 92 F HN 0.230 nan 8.300 nan 0.000 0.447 93 I N 2.071 122.766 120.570 0.208 0.000 2.385 93 I HA 0.592 4.762 4.170 0.001 0.000 0.294 93 I C -0.638 175.611 176.117 0.221 0.000 0.988 93 I CA -0.696 60.664 61.300 0.101 0.000 1.265 93 I CB 1.520 39.554 38.000 0.057 0.000 1.388 93 I HN 0.872 nan 8.210 nan 0.000 0.480 94 C N 7.615 127.014 119.300 0.165 0.000 3.046 94 C HA 0.421 4.882 4.460 0.001 0.000 0.388 94 C C -2.751 172.313 174.990 0.124 0.000 1.041 94 C CA -1.184 57.950 59.018 0.193 0.000 1.241 94 C CB 1.790 29.719 27.740 0.316 0.000 1.638 94 C HN 0.479 nan 8.230 nan 0.000 0.539 95 P HA 0.219 nan 4.420 nan 0.000 0.268 95 P C 0.413 177.753 177.300 0.066 0.000 1.205 95 P CA 0.426 63.557 63.100 0.052 0.000 0.771 95 P CB 0.713 32.434 31.700 0.036 0.000 0.858 96 A N 3.948 126.797 122.820 0.048 0.000 1.940 96 A HA -0.214 4.107 4.320 0.001 0.000 0.219 96 A C 1.775 179.374 177.584 0.024 0.000 1.176 96 A CA 1.650 53.718 52.037 0.053 0.000 0.631 96 A CB -0.910 18.101 19.000 0.019 0.000 0.814 96 A HN 0.682 nan 8.150 nan 0.000 0.446 97 E N -0.243 119.963 120.200 0.010 0.000 2.427 97 E HA -0.141 4.210 4.350 0.001 0.000 0.196 97 E C 0.028 176.635 176.600 0.010 0.000 1.028 97 E CA 1.176 57.574 56.400 -0.003 0.000 0.864 97 E CB -0.321 29.374 29.700 -0.008 0.000 0.813 97 E HN 0.545 nan 8.360 nan 0.000 0.514 98 D N 0.641 121.061 120.400 0.034 0.000 2.379 98 D HA 0.090 4.731 4.640 0.001 0.000 0.208 98 D C 0.325 176.663 176.300 0.062 0.000 1.065 98 D CA -0.260 53.765 54.000 0.041 0.000 0.848 98 D CB 0.185 41.013 40.800 0.047 0.000 0.949 98 D HN 0.131 nan 8.370 nan 0.000 0.509 99 L N 2.121 123.397 121.223 0.087 0.000 2.455 99 L HA 0.100 4.441 4.340 0.001 0.000 0.272 99 L C 0.575 177.503 176.870 0.096 0.000 1.174 99 L CA -0.309 54.610 54.840 0.130 0.000 0.869 99 L CB 0.585 42.758 42.059 0.191 0.000 1.130 99 L HN -0.107 nan 8.230 nan 0.000 0.474 100 S N 3.368 119.124 115.700 0.094 0.000 2.603 100 S HA 0.200 4.671 4.470 0.001 0.000 0.268 100 S C 1.291 175.957 174.600 0.110 0.000 1.317 100 S CA -0.427 57.814 58.200 0.068 0.000 1.012 100 S CB 1.178 64.402 63.200 0.039 0.000 0.926 100 S HN 0.502 nan 8.310 nan 0.000 0.539 101 V N 2.188 122.150 119.914 0.080 0.000 2.392 101 V HA -0.187 3.934 4.120 0.001 0.000 0.249 101 V C 2.683 178.875 176.094 0.163 0.000 1.059 101 V CA 2.433 64.801 62.300 0.113 0.000 1.051 101 V CB -1.464 30.394 31.823 0.059 0.000 0.658 101 V HN 0.972 nan 8.190 nan 0.000 0.455 102 N N 0.548 119.310 118.700 0.103 0.000 2.120 102 N HA -0.103 4.638 4.740 0.001 0.000 0.188 102 N C 1.855 177.422 175.510 0.095 0.000 1.024 102 N CA 1.565 54.665 53.050 0.083 0.000 0.852 102 N CB -0.488 38.021 38.487 0.037 0.000 1.003 102 N HN 0.405 nan 8.380 nan 0.000 0.424 103 G N 0.184 109.045 108.800 0.102 0.000 2.433 103 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 103 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 103 G C 1.296 176.315 174.900 0.199 0.000 1.186 103 G CA 0.681 45.855 45.100 0.122 0.000 0.779 103 G HN 0.508 nan 8.290 nan 0.000 0.543 104 W N 1.953 123.284 121.300 0.051 0.000 2.333 104 W HA -0.157 4.504 4.660 0.002 0.000 0.316 104 W C 2.047 178.603 176.519 0.062 0.000 1.215 104 W CA 1.601 58.981 57.345 0.059 0.000 1.278 104 W CB -0.464 29.028 29.460 0.053 0.000 1.154 104 W HN 0.169 nan 8.180 nan 0.000 0.486 105 N N 0.802 119.630 118.700 0.213 0.000 2.104 105 N HA -0.211 4.530 4.740 0.001 0.000 0.190 105 N C 2.042 177.541 175.510 -0.019 0.000 1.024 105 N CA 2.668 55.767 53.050 0.082 0.000 0.853 105 N CB -1.062 37.518 38.487 0.154 0.000 1.008 105 N HN 0.296 nan 8.380 nan 0.000 0.424 106 S N 0.133 115.843 115.700 0.017 0.000 2.368 106 S HA -0.070 4.401 4.470 0.001 0.000 0.225 106 S C 2.180 176.770 174.600 -0.016 0.000 1.030 106 S CA 1.210 59.417 58.200 0.011 0.000 0.999 106 S CB -0.759 62.457 63.200 0.027 0.000 0.844 106 S HN 0.062 nan 8.310 nan 0.000 0.459 107 V N 2.189 122.081 119.914 -0.038 0.000 2.323 107 V HA -0.078 4.043 4.120 0.001 0.000 0.244 107 V C 2.567 178.558 176.094 -0.171 0.000 1.041 107 V CA 1.272 63.537 62.300 -0.058 0.000 1.025 107 V CB -0.745 31.069 31.823 -0.014 0.000 0.656 107 V HN 0.418 nan 8.190 nan 0.000 0.451 108 I N 0.918 121.292 120.570 -0.326 0.000 2.208 108 I HA -0.228 3.943 4.170 0.001 0.000 0.245 108 I C 2.306 178.318 176.117 -0.176 0.000 1.097 108 I CA 1.794 62.898 61.300 -0.327 0.000 1.363 108 I CB -1.636 36.103 38.000 -0.435 0.000 1.051 108 I HN 0.391 nan 8.210 nan 0.000 0.413 109 N N 0.902 119.533 118.700 -0.115 0.000 2.171 109 N HA -0.054 4.686 4.740 0.001 0.000 0.184 109 N C 1.849 177.318 175.510 -0.068 0.000 1.021 109 N CA 1.011 54.022 53.050 -0.065 0.000 0.854 109 N CB -0.042 38.447 38.487 0.004 0.000 0.994 109 N HN 0.293 nan 8.380 nan 0.000 0.426 110 I N -0.839 119.704 120.570 -0.046 0.000 2.193 110 I HA -0.179 3.992 4.170 0.001 0.000 0.240 110 I C 1.878 177.965 176.117 -0.050 0.000 1.084 110 I CA 0.676 61.959 61.300 -0.028 0.000 1.365 110 I CB -0.146 37.854 38.000 -0.001 0.000 1.064 110 I HN -0.027 nan 8.210 nan 0.000 0.410 111 V N 0.329 120.206 119.914 -0.061 0.000 2.302 111 V HA -0.190 3.930 4.120 0.001 0.000 0.243 111 V C 2.145 178.190 176.094 -0.082 0.000 1.036 111 V CA 1.423 63.688 62.300 -0.059 0.000 1.020 111 V CB -0.415 31.375 31.823 -0.055 0.000 0.657 111 V HN 0.304 nan 8.190 nan 0.000 0.453 112 L N 0.514 121.669 121.223 -0.115 0.000 2.071 112 L HA 0.064 4.405 4.340 0.001 0.000 0.201 112 L C 2.176 178.949 176.870 -0.161 0.000 1.076 112 L CA 1.810 56.578 54.840 -0.119 0.000 0.755 112 L CB -1.042 40.938 42.059 -0.132 0.000 0.915 112 L HN 0.233 nan 8.230 nan 0.000 0.445 113 N N 0.359 118.912 118.700 -0.246 0.000 2.084 113 N HA -0.112 4.628 4.740 0.001 0.000 0.190 113 N C 1.797 176.851 175.510 -0.761 0.000 1.030 113 N CA 1.490 54.229 53.050 -0.517 0.000 0.849 113 N CB -0.997 37.199 38.487 -0.487 0.000 1.012 113 N HN 0.523 nan 8.380 nan 0.000 0.423 114 G N 0.085 108.652 108.800 -0.388 0.000 2.442 114 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 114 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 114 G C 1.591 176.427 174.900 -0.107 0.000 1.141 114 G CA 1.470 46.462 45.100 -0.179 0.000 0.763 114 G HN 0.288 nan 8.290 nan 0.000 0.554 115 T N 0.380 114.880 114.554 -0.090 0.000 2.857 115 T HA -0.051 4.300 4.350 0.001 0.000 0.266 115 T C 1.889 176.589 174.700 0.000 0.000 1.048 115 T CA 0.914 62.996 62.100 -0.029 0.000 1.139 115 T CB -0.219 68.641 68.868 -0.014 0.000 0.874 115 T HN 0.248 nan 8.240 nan 0.000 0.455 116 F N 1.252 121.102 119.950 -0.166 0.000 2.113 116 F HA -0.091 4.437 4.527 0.001 0.000 0.297 116 F C 1.877 177.704 175.800 0.045 0.000 1.103 116 F CA 0.954 58.896 58.000 -0.096 0.000 1.248 116 F CB -0.496 38.419 39.000 -0.142 0.000 0.999 116 F HN 0.132 nan 8.300 nan 0.000 0.475 117 Y N -0.365 119.891 120.300 -0.073 0.000 2.145 117 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 117 Y C 2.913 178.693 175.900 -0.200 0.000 1.145 117 Y CA 0.900 58.902 58.100 -0.163 0.000 1.148 117 Y CB -1.783 36.659 38.460 -0.029 0.000 0.981 117 Y HN 0.139 nan 8.280 nan 0.000 0.507 118 C N -0.887 118.424 119.300 0.018 0.000 2.446 118 C HA -0.128 4.332 4.460 0.001 0.000 0.277 118 C C 2.926 177.844 174.990 -0.119 0.000 1.275 118 C CA 1.407 60.391 59.018 -0.057 0.000 1.727 118 C CB -1.181 26.534 27.740 -0.042 0.000 2.010 118 C HN 0.523 nan 8.230 nan 0.000 0.486 119 S N -0.056 115.584 115.700 -0.100 0.000 2.368 119 S HA -0.232 4.239 4.470 0.001 0.000 0.224 119 S C 1.913 176.514 174.600 0.001 0.000 1.029 119 S CA 1.266 59.443 58.200 -0.038 0.000 0.988 119 S CB -0.449 62.756 63.200 0.008 0.000 0.838 119 S HN 0.711 nan 8.310 nan 0.000 0.462 120 Q N 0.664 120.352 119.800 -0.186 0.000 2.119 120 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 120 Q C 2.242 178.163 176.000 -0.131 0.000 0.972 120 Q CA 1.239 56.968 55.803 -0.123 0.000 0.847 120 Q CB -0.269 28.179 28.738 -0.483 0.000 0.903 120 Q HN 0.559 nan 8.270 nan 0.000 0.433 121 A N 0.834 123.548 122.820 -0.176 0.000 1.898 121 A HA -0.138 4.182 4.320 0.001 0.000 0.216 121 A C 1.925 179.353 177.584 -0.261 0.000 1.181 121 A CA 1.006 52.935 52.037 -0.180 0.000 0.620 121 A CB -0.427 18.479 19.000 -0.156 0.000 0.819 121 A HN 0.407 nan 8.150 nan 0.000 0.442 122 I N -0.086 120.263 120.570 -0.368 0.000 2.353 122 I HA -0.147 4.024 4.170 0.001 0.000 0.248 122 I C 2.672 178.283 176.117 -0.843 0.000 1.119 122 I CA 1.444 62.338 61.300 -0.676 0.000 1.417 122 I CB -1.857 35.654 38.000 -0.816 0.000 1.078 122 I HN 0.360 nan 8.210 nan 0.000 0.421 123 G N 1.165 109.625 108.800 -0.567 0.000 2.446 123 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 123 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 123 G C 1.813 176.370 174.900 -0.571 0.000 1.168 123 G CA 0.535 45.254 45.100 -0.634 0.000 0.771 123 G HN 0.336 nan 8.290 nan 0.000 0.551 124 K N -0.801 119.360 120.400 -0.398 0.000 2.097 124 K HA -0.081 4.240 4.320 0.001 0.000 0.206 124 K C 2.166 178.644 176.600 -0.204 0.000 1.049 124 K CA 1.138 57.251 56.287 -0.290 0.000 0.933 124 K CB -0.322 32.075 32.500 -0.171 0.000 0.717 124 K HN 0.453 nan 8.250 nan 0.000 0.442 125 Y N 0.131 120.239 120.300 -0.320 0.000 2.181 125 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 125 Y C 1.755 177.580 175.900 -0.124 0.000 1.146 125 Y CA 1.396 59.353 58.100 -0.238 0.000 1.164 125 Y CB -0.032 38.249 38.460 -0.298 0.000 0.982 125 Y HN 0.102 nan 8.280 nan 0.000 0.515 126 W N 0.519 121.756 121.300 -0.105 0.000 2.381 126 W HA -0.165 4.496 4.660 0.002 0.000 0.301 126 W C 2.343 178.657 176.519 -0.342 0.000 1.205 126 W CA 1.127 58.346 57.345 -0.211 0.000 1.285 126 W CB -1.196 28.160 29.460 -0.173 0.000 1.133 126 W HN 0.183 nan 8.180 nan 0.000 0.521 127 I N 0.906 121.322 120.570 -0.257 0.000 2.163 127 I HA -0.340 3.831 4.170 0.001 0.000 0.243 127 I C 2.496 178.469 176.117 -0.240 0.000 1.085 127 I CA 2.130 63.164 61.300 -0.442 0.000 1.347 127 I CB -0.674 36.877 38.000 -0.748 0.000 1.044 127 I HN 0.047 nan 8.210 nan 0.000 0.408 128 E N 1.419 121.487 120.200 -0.221 0.000 2.150 128 E HA -0.231 4.119 4.350 0.001 0.000 0.193 128 E C 1.683 178.179 176.600 -0.174 0.000 0.985 128 E CA 1.104 57.398 56.400 -0.176 0.000 0.814 128 E CB -0.267 29.332 29.700 -0.169 0.000 0.752 128 E HN 0.486 nan 8.360 nan 0.000 0.466 129 K N 0.030 120.295 120.400 -0.225 0.000 2.374 129 K HA 0.124 4.445 4.320 0.001 0.000 0.196 129 K C 0.711 177.245 176.600 -0.109 0.000 1.023 129 K CA 0.394 56.565 56.287 -0.193 0.000 1.103 129 K CB 0.669 32.985 32.500 -0.306 0.000 0.848 129 K HN 0.310 nan 8.250 nan 0.000 0.528 130 G N 2.293 111.041 108.800 -0.087 0.000 2.221 130 G HA2 -0.265 3.696 3.960 0.001 0.000 0.265 130 G HA3 -0.265 3.696 3.960 0.001 0.000 0.265 130 G C -0.009 174.852 174.900 -0.065 0.000 1.041 130 G CA -0.042 45.027 45.100 -0.053 0.000 0.807 130 G HN 0.252 nan 8.290 nan 0.000 0.502 131 I N 0.306 120.827 120.570 -0.081 0.000 2.365 131 I HA 0.253 4.424 4.170 0.001 0.000 0.291 131 I C 0.224 176.158 176.117 -0.305 0.000 1.004 131 I CA -0.792 60.406 61.300 -0.171 0.000 1.311 131 I CB 1.208 39.125 38.000 -0.138 0.000 1.401 131 I HN -0.151 nan 8.210 nan 0.000 0.491 132 K N 6.152 126.368 120.400 -0.306 0.000 2.180 132 K HA 0.298 4.618 4.320 0.001 0.000 0.250 132 K C 0.242 176.517 176.600 -0.541 0.000 1.135 132 K CA -0.211 55.891 56.287 -0.307 0.000 1.037 132 K CB 0.307 32.706 32.500 -0.168 0.000 1.624 132 K HN 0.755 nan 8.250 nan 0.000 0.382 133 G N 1.722 109.902 108.800 -1.035 0.000 2.651 133 G HA2 0.161 4.122 3.960 0.001 0.000 0.260 133 G HA3 0.161 4.122 3.960 0.001 0.000 0.260 133 G C -0.426 173.999 174.900 -0.792 0.000 1.216 133 G CA -0.477 43.623 45.100 -1.665 0.000 0.913 133 G HN 0.414 nan 8.290 nan 0.000 0.535 134 N N -1.135 117.256 118.700 -0.514 0.000 2.295 134 N HA 0.519 5.259 4.740 0.001 0.000 0.293 134 N C -0.964 174.655 175.510 0.181 0.000 1.040 134 N CA -0.458 52.539 53.050 -0.087 0.000 0.840 134 N CB 2.224 40.666 38.487 -0.075 0.000 1.468 134 N HN 0.335 nan 8.380 nan 0.000 0.478 135 I N 1.936 122.637 120.570 0.218 0.000 2.509 135 I HA 0.498 4.669 4.170 0.001 0.000 0.293 135 I C -0.589 175.605 176.117 0.128 0.000 1.020 135 I CA -0.682 60.758 61.300 0.233 0.000 1.088 135 I CB 1.736 39.904 38.000 0.279 0.000 1.267 135 I HN 0.289 nan 8.210 nan 0.000 0.430 136 I N 5.916 126.547 120.570 0.102 0.000 2.439 136 I HA 0.344 4.515 4.170 0.001 0.000 0.285 136 I C -0.485 175.672 176.117 0.066 0.000 1.021 136 I CA -0.596 60.751 61.300 0.079 0.000 1.091 136 I CB 1.407 39.460 38.000 0.088 0.000 1.242 136 I HN 0.548 nan 8.210 nan 0.000 0.439 140 A N -0.440 122.157 122.820 -0.372 0.000 2.587 140 A HA 0.807 5.128 4.320 0.001 0.000 0.293 140 A C 0.598 177.697 177.584 -0.808 0.000 1.087 140 A CA 0.217 51.860 52.037 -0.656 0.000 0.692 140 A CB 1.320 19.568 19.000 -1.254 0.000 1.291 140 A HN 2.307 nan 8.150 nan 0.000 0.407 141 T N -1.668 112.398 114.554 -0.813 0.000 2.962 141 T HA -0.155 4.196 4.350 0.001 0.000 0.270 141 T C 1.255 175.197 174.700 -1.262 0.000 1.088 141 T CA 2.117 63.487 62.100 -1.216 0.000 1.127 141 T CB -0.758 67.707 68.868 -0.672 0.000 0.883 141 T HN 1.039 nan 8.240 nan 0.000 0.493 142 Y N 0.852 120.784 120.300 -0.613 0.000 2.578 142 Y HA 0.672 5.224 4.550 0.002 0.000 0.297 142 Y C 2.304 177.959 175.900 -0.409 0.000 1.176 142 Y CA -0.850 56.971 58.100 -0.465 0.000 1.315 142 Y CB -1.044 37.250 38.460 -0.276 0.000 1.031 142 Y HN 0.251 nan 8.280 nan 0.000 0.524 143 A N 0.775 123.312 122.820 -0.472 0.000 2.121 143 A HA -0.067 4.254 4.320 0.001 0.000 0.218 143 A C 1.141 178.754 177.584 0.049 0.000 1.154 143 A CA 1.155 53.112 52.037 -0.133 0.000 0.679 143 A CB -1.262 17.689 19.000 -0.083 0.000 0.795 143 A HN 0.872 nan 8.150 nan 0.000 0.458 144 W N -1.923 119.364 121.300 -0.022 0.000 2.599 144 W HA 0.594 5.254 4.660 0.000 0.000 0.396 144 W C -0.375 176.153 176.519 0.016 0.000 0.944 144 W CA -0.314 57.025 57.345 -0.011 0.000 2.042 144 W CB 0.233 29.670 29.460 -0.037 0.000 1.184 144 W HN 0.055 nan 8.180 nan 0.000 0.604 145 D N 0.269 120.656 120.400 -0.021 0.000 3.561 145 D HA 0.553 5.194 4.640 0.001 0.000 0.302 145 D C -0.608 175.694 176.300 0.005 0.000 1.417 145 D CA -0.676 53.328 54.000 0.007 0.000 0.994 145 D CB 1.187 41.933 40.800 -0.090 0.000 1.358 145 D HN -0.118 nan 8.370 nan 0.000 0.626 146 A N -0.824 121.995 122.820 -0.002 0.000 2.306 146 A HA 0.630 4.951 4.320 0.001 0.000 0.314 146 A C 0.215 177.770 177.584 -0.049 0.000 1.164 146 A CA 0.139 52.168 52.037 -0.014 0.000 0.822 146 A CB 1.090 20.087 19.000 -0.006 0.000 1.130 146 A HN 0.396 nan 8.150 nan 0.000 0.496 147 G N 2.645 111.377 108.800 -0.114 0.000 4.782 147 G HA2 0.528 4.489 3.960 0.001 0.000 0.327 147 G HA3 0.528 4.489 3.960 0.001 0.000 0.327 147 G C -2.779 171.946 174.900 -0.291 0.000 1.466 147 G CA -1.150 43.771 45.100 -0.299 0.000 1.017 147 G HN 0.516 nan 8.290 nan 0.000 0.543 148 P HA 0.189 nan 4.420 nan 0.000 0.264 148 P C 1.153 178.353 177.300 -0.166 0.000 1.193 148 P CA 1.277 64.296 63.100 -0.135 0.000 0.763 148 P CB 1.351 33.004 31.700 -0.080 0.000 0.810 149 G N 2.529 111.247 108.800 -0.138 0.000 2.253 149 G HA2 -0.251 3.710 3.960 0.001 0.000 0.251 149 G HA3 -0.251 3.710 3.960 0.001 0.000 0.251 149 G C 0.205 174.976 174.900 -0.215 0.000 0.998 149 G CA 0.212 45.241 45.100 -0.119 0.000 0.621 149 G HN 0.765 nan 8.290 nan 0.000 0.524 150 V N -1.349 118.312 119.914 -0.422 0.000 2.727 150 V HA 0.668 4.789 4.120 0.001 0.000 0.336 150 V C 1.522 177.082 176.094 -0.889 0.000 1.228 150 V CA 0.251 62.058 62.300 -0.821 0.000 1.270 150 V CB 0.056 31.380 31.823 -0.833 0.000 1.486 150 V HN 0.386 nan 8.190 nan 0.000 0.638 151 I N 1.781 122.059 120.570 -0.486 0.000 2.264 151 I HA -0.204 3.967 4.170 0.001 0.000 0.248 151 I C 2.827 178.888 176.117 -0.093 0.000 1.111 151 I CA 2.378 63.581 61.300 -0.161 0.000 1.382 151 I CB 0.052 38.101 38.000 0.082 0.000 1.060 151 I HN 0.744 nan 8.210 nan 0.000 0.418 152 H N -0.878 118.191 119.070 -0.002 0.000 2.290 152 H HA -0.175 4.381 4.556 0.001 0.000 0.298 152 H C 2.351 177.504 175.328 -0.291 0.000 1.087 152 H CA 1.630 57.532 56.048 -0.244 0.000 1.291 152 H CB -1.165 28.456 29.762 -0.235 0.000 1.369 152 H HN 0.324 nan 8.280 nan 0.000 0.492 153 S N 0.911 116.321 115.700 -0.484 0.000 2.383 153 S HA -0.025 4.446 4.470 0.001 0.000 0.227 153 S C 2.475 177.060 174.600 -0.024 0.000 1.026 153 S CA 1.191 59.274 58.200 -0.195 0.000 0.981 153 S CB -0.563 62.529 63.200 -0.181 0.000 0.818 153 S HN 0.631 nan 8.310 nan 0.000 0.472 154 A N 1.506 124.259 122.820 -0.112 0.000 1.883 154 A HA 0.132 4.453 4.320 0.001 0.000 0.217 154 A C 2.482 180.088 177.584 0.035 0.000 1.186 154 A CA 1.992 54.076 52.037 0.079 0.000 0.624 154 A CB -1.472 17.497 19.000 -0.051 0.000 0.822 154 A HN 0.756 nan 8.150 nan 0.000 0.444 155 A N -0.229 122.581 122.820 -0.017 0.000 1.877 155 A HA 0.154 4.475 4.320 0.001 0.000 0.216 155 A C 2.542 180.092 177.584 -0.058 0.000 1.186 155 A CA 2.268 54.306 52.037 0.002 0.000 0.620 155 A CB -1.119 17.920 19.000 0.066 0.000 0.822 155 A HN 1.093 nan 8.150 nan 0.000 0.443 156 A N -0.205 122.534 122.820 -0.136 0.000 1.877 156 A HA -0.178 4.143 4.320 0.001 0.000 0.216 156 A C 2.125 179.671 177.584 -0.063 0.000 1.186 156 A CA 1.885 53.845 52.037 -0.128 0.000 0.620 156 A CB -0.466 18.439 19.000 -0.158 0.000 0.822 156 A HN 0.538 nan 8.150 nan 0.000 0.443 157 K N -0.399 119.980 120.400 -0.034 0.000 2.148 157 K HA 0.012 4.333 4.320 0.001 0.000 0.204 157 K C 2.247 178.843 176.600 -0.007 0.000 1.050 157 K CA 0.913 57.183 56.287 -0.028 0.000 0.942 157 K CB -0.272 32.194 32.500 -0.057 0.000 0.724 157 K HN 0.450 nan 8.250 nan 0.000 0.446 158 A N 1.222 124.051 122.820 0.014 0.000 1.902 158 A HA -0.083 4.238 4.320 0.001 0.000 0.217 158 A C 2.396 179.992 177.584 0.019 0.000 1.181 158 A CA 1.853 53.914 52.037 0.041 0.000 0.623 158 A CB -1.101 17.933 19.000 0.056 0.000 0.818 158 A HN 0.412 nan 8.150 nan 0.000 0.443 159 G N -0.559 108.237 108.800 -0.006 0.000 2.418 159 G HA2 -0.114 3.847 3.960 0.001 0.000 0.217 159 G HA3 -0.114 3.847 3.960 0.001 0.000 0.217 159 G C 1.498 176.382 174.900 -0.027 0.000 1.158 159 G CA 1.227 46.312 45.100 -0.025 0.000 0.771 159 G HN 0.312 nan 8.290 nan 0.000 0.545 160 V N 0.610 120.510 119.914 -0.023 0.000 2.343 160 V HA -0.124 3.996 4.120 0.001 0.000 0.247 160 V C 2.684 178.776 176.094 -0.003 0.000 1.051 160 V CA 1.560 63.852 62.300 -0.014 0.000 1.036 160 V CB -0.396 31.418 31.823 -0.015 0.000 0.654 160 V HN 0.344 nan 8.190 nan 0.000 0.451 161 L N 0.515 121.744 121.223 0.010 0.000 2.017 161 L HA 0.066 4.407 4.340 0.001 0.000 0.208 161 L C 1.691 178.558 176.870 -0.004 0.000 1.073 161 L CA 1.742 56.593 54.840 0.019 0.000 0.745 161 L CB -0.911 41.187 42.059 0.065 0.000 0.894 161 L HN 0.277 nan 8.230 nan 0.000 0.432 165 K N 1.301 121.672 120.400 -0.049 0.000 2.097 165 K HA 0.019 4.340 4.320 0.001 0.000 0.205 165 K C 2.078 178.638 176.600 -0.067 0.000 1.050 165 K CA 1.751 58.005 56.287 -0.055 0.000 0.938 165 K CB -0.160 32.308 32.500 -0.054 0.000 0.718 165 K HN 0.260 nan 8.250 nan 0.000 0.442 166 T N 1.896 116.402 114.554 -0.081 0.000 2.737 166 T HA -0.054 4.297 4.350 0.001 0.000 0.265 166 T C 1.845 176.450 174.700 -0.158 0.000 1.038 166 T CA 0.958 62.997 62.100 -0.101 0.000 1.144 166 T CB -0.133 68.676 68.868 -0.100 0.000 0.866 166 T HN 0.093 nan 8.240 nan 0.000 0.434 167 L N 0.825 121.912 121.223 -0.228 0.000 2.141 167 L HA -0.016 4.325 4.340 0.001 0.000 0.209 167 L C 3.044 179.844 176.870 -0.116 0.000 1.094 167 L CA 0.934 55.545 54.840 -0.382 0.000 0.763 167 L CB -0.692 41.055 42.059 -0.519 0.000 0.908 167 L HN 0.233 nan 8.230 nan 0.000 0.437 168 A N -0.132 122.660 122.820 -0.047 0.000 1.940 168 A HA -0.147 4.174 4.320 0.001 0.000 0.219 168 A C 2.326 179.918 177.584 0.015 0.000 1.176 168 A CA 1.900 53.943 52.037 0.010 0.000 0.631 168 A CB -0.707 18.282 19.000 -0.019 0.000 0.814 168 A HN 0.201 nan 8.150 nan 0.000 0.446 169 V N -0.218 119.685 119.914 -0.018 0.000 2.255 169 V HA -0.215 3.906 4.120 0.001 0.000 0.243 169 V C 2.419 178.529 176.094 0.027 0.000 1.038 169 V CA 2.102 64.397 62.300 -0.008 0.000 1.008 169 V CB -0.891 30.916 31.823 -0.026 0.000 0.645 169 V HN 0.610 nan 8.190 nan 0.000 0.449 170 E N -0.799 119.409 120.200 0.014 0.000 2.031 170 E HA -0.224 4.126 4.350 0.001 0.000 0.193 170 E C 2.125 178.904 176.600 0.299 0.000 0.994 170 E CA 1.793 58.246 56.400 0.089 0.000 0.800 170 E CB -0.182 29.523 29.700 0.008 0.000 0.752 170 E HN 0.648 nan 8.360 nan 0.000 0.447 171 W N 0.170 121.545 121.300 0.125 0.000 2.523 171 W HA 0.154 4.814 4.660 0.000 0.000 0.278 171 W C 2.300 178.901 176.519 0.137 0.000 1.236 171 W CA 0.665 58.148 57.345 0.231 0.000 1.306 171 W CB -1.157 28.482 29.460 0.299 0.000 1.101 171 W HN 0.132 nan 8.180 nan 0.000 0.577 172 G N 0.720 109.690 108.800 0.283 0.000 2.446 172 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 172 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 172 G C 1.717 176.667 174.900 0.084 0.000 1.168 172 G CA 1.325 46.511 45.100 0.143 0.000 0.771 172 G HN 0.252 nan 8.290 nan 0.000 0.551 173 R N 0.295 120.831 120.500 0.059 0.000 2.062 173 R HA 0.076 4.416 4.340 0.001 0.000 0.229 173 R C 2.457 178.718 176.300 -0.064 0.000 1.128 173 R CA 1.616 57.717 56.100 0.002 0.000 0.960 173 R CB -0.278 30.019 30.300 -0.005 0.000 0.855 173 R HN 0.319 nan 8.270 nan 0.000 0.432 174 K N -1.118 119.194 120.400 -0.147 0.000 2.167 174 K HA -0.085 4.236 4.320 0.001 0.000 0.203 174 K C 0.533 176.784 176.600 -0.582 0.000 1.052 174 K CA 1.151 57.157 56.287 -0.469 0.000 0.956 174 K CB 0.284 32.287 32.500 -0.828 0.000 0.735 174 K HN 0.299 nan 8.250 nan 0.000 0.451 175 Y N -1.887 118.441 120.300 0.046 0.000 2.563 175 Y HA 0.263 4.814 4.550 0.001 0.000 0.250 175 Y C 0.880 176.773 175.900 -0.011 0.000 1.126 175 Y CA -0.144 57.951 58.100 -0.008 0.000 1.231 175 Y CB 1.606 40.023 38.460 -0.071 0.000 1.288 175 Y HN 0.143 nan 8.280 nan 0.000 0.537 176 G N 1.744 110.617 108.800 0.121 0.000 2.179 176 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 176 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 176 G C -0.066 174.865 174.900 0.050 0.000 1.010 176 G CA 0.152 45.291 45.100 0.065 0.000 0.736 176 G HN 0.355 nan 8.290 nan 0.000 0.513 177 I N 0.763 121.412 120.570 0.131 0.000 2.371 177 I HA 0.310 4.480 4.170 0.001 0.000 0.290 177 I C 1.110 177.315 176.117 0.146 0.000 1.028 177 I CA -0.474 60.893 61.300 0.111 0.000 1.345 177 I CB 0.702 38.872 38.000 0.284 0.000 1.407 177 I HN 0.043 nan 8.210 nan 0.000 0.501 178 R N 5.271 125.806 120.500 0.058 0.000 2.404 178 R HA 0.686 5.027 4.340 0.001 0.000 0.291 178 R C -1.187 175.173 176.300 0.100 0.000 1.025 178 R CA -0.710 55.423 56.100 0.055 0.000 0.991 178 R CB 1.825 32.120 30.300 -0.007 0.000 1.053 178 R HN 0.349 nan 8.270 nan 0.000 0.479 179 V N 3.295 123.260 119.914 0.085 0.000 2.569 179 V HA 0.412 4.533 4.120 0.001 0.000 0.301 179 V C -0.486 175.630 176.094 0.037 0.000 1.044 179 V CA -0.954 61.399 62.300 0.088 0.000 0.874 179 V CB 1.754 33.631 31.823 0.091 0.000 1.002 179 V HN 0.814 nan 8.190 nan 0.000 0.424 180 N N 1.739 120.462 118.700 0.039 0.000 2.774 180 N HA 0.886 5.626 4.740 0.001 0.000 0.264 180 N C -0.865 174.663 175.510 0.030 0.000 1.415 180 N CA -0.438 52.624 53.050 0.021 0.000 0.815 180 N CB 2.738 41.236 38.487 0.018 0.000 1.514 180 N HN 0.821 nan 8.380 nan 0.000 0.523 181 A N 0.361 123.196 122.820 0.024 0.000 2.498 181 A HA 0.798 5.118 4.320 0.001 0.000 0.298 181 A C -1.144 176.464 177.584 0.040 0.000 1.075 181 A CA -0.517 51.539 52.037 0.032 0.000 0.714 181 A CB 1.129 20.145 19.000 0.027 0.000 1.299 181 A HN 0.538 nan 8.150 nan 0.000 0.407 182 I N 0.993 121.592 120.570 0.047 0.000 2.465 182 I HA 0.558 4.729 4.170 0.001 0.000 0.291 182 I C 0.300 176.442 176.117 0.041 0.000 1.014 182 I CA -0.535 60.796 61.300 0.052 0.000 1.093 182 I CB 2.167 40.204 38.000 0.061 0.000 1.267 182 I HN 0.712 nan 8.210 nan 0.000 0.431 183 A N 8.221 131.072 122.820 0.052 0.000 2.394 183 A HA 0.700 5.020 4.320 0.001 0.000 0.333 183 A C -2.598 174.985 177.584 -0.002 0.000 1.397 183 A CA -1.442 50.609 52.037 0.025 0.000 0.884 183 A CB -0.199 18.886 19.000 0.142 0.000 1.147 183 A HN 0.323 nan 8.150 nan 0.000 0.505 184 P HA 0.419 nan 4.420 nan 0.000 0.277 184 P C 0.701 177.983 177.300 -0.030 0.000 1.240 184 P CA 0.083 63.176 63.100 -0.010 0.000 0.798 184 P CB 1.371 33.069 31.700 -0.002 0.000 0.979 185 G N 1.458 110.259 108.800 0.002 0.000 2.630 185 G HA2 0.457 4.418 3.960 0.001 0.000 0.223 185 G HA3 0.457 4.418 3.960 0.001 0.000 0.223 185 G C -2.369 172.540 174.900 0.014 0.000 1.434 185 G CA -1.120 43.985 45.100 0.009 0.000 1.057 185 G HN 0.402 nan 8.290 nan 0.000 0.570 186 P HA 0.341 nan 4.420 nan 0.000 0.276 186 P C -0.889 176.426 177.300 0.025 0.000 1.243 186 P CA 0.025 63.142 63.100 0.027 0.000 0.768 186 P CB 1.226 32.944 31.700 0.030 0.000 0.856 187 I N 2.891 123.476 120.570 0.024 0.000 2.436 187 I HA 0.219 4.390 4.170 0.001 0.000 0.289 187 I C 1.100 177.230 176.117 0.023 0.000 1.010 187 I CA -1.124 60.190 61.300 0.023 0.000 1.098 187 I CB 1.579 39.593 38.000 0.023 0.000 1.266 187 I HN 0.487 nan 8.210 nan 0.000 0.434 188 E N 6.441 126.654 120.200 0.021 0.000 2.418 188 E HA 0.211 4.562 4.350 0.001 0.000 0.261 188 E C -0.359 176.253 176.600 0.020 0.000 1.070 188 E CA -0.467 55.945 56.400 0.019 0.000 0.931 188 E CB 0.482 30.192 29.700 0.016 0.000 0.954 188 E HN 0.513 nan 8.360 nan 0.000 0.439 189 R N -0.269 120.243 120.500 0.020 0.000 3.531 189 R HA -0.148 4.193 4.340 0.001 0.000 0.280 189 R C -0.074 176.240 176.300 0.024 0.000 1.130 189 R CA 1.142 57.254 56.100 0.020 0.000 0.757 189 R CB -2.500 27.811 30.300 0.018 0.000 1.218 189 R HN 0.897 nan 8.270 nan 0.000 0.454 190 T N -4.494 110.076 114.554 0.026 0.000 3.567 190 T HA 0.227 4.578 4.350 0.001 0.000 0.314 190 T C 0.697 175.418 174.700 0.034 0.000 0.942 190 T CA 0.055 62.173 62.100 0.030 0.000 0.997 190 T CB 0.870 69.756 68.868 0.031 0.000 1.205 190 T HN 0.378 nan 8.240 nan 0.000 0.518 191 G N 0.535 109.355 108.800 0.033 0.000 2.265 191 G HA2 0.454 4.415 3.960 0.001 0.000 0.240 191 G HA3 0.454 4.415 3.960 0.001 0.000 0.240 191 G C 0.691 175.617 174.900 0.044 0.000 1.270 191 G CA -0.010 45.112 45.100 0.036 0.000 0.901 191 G HN 0.575 nan 8.290 nan 0.000 0.507 192 G N 1.041 109.873 108.800 0.053 0.000 2.873 192 G HA2 0.483 4.443 3.960 0.001 0.000 0.170 192 G HA3 0.483 4.443 3.960 0.001 0.000 0.170 192 G C 1.172 176.115 174.900 0.072 0.000 1.608 192 G CA 0.703 45.845 45.100 0.069 0.000 1.084 192 G HN 1.077 nan 8.290 nan 0.000 0.563 193 A N -2.277 120.603 122.820 0.098 0.000 1.999 193 A HA 0.447 4.768 4.320 0.001 0.000 0.200 193 A C 0.568 178.209 177.584 0.096 0.000 1.363 193 A CA 1.349 53.441 52.037 0.092 0.000 0.844 193 A CB -0.129 18.933 19.000 0.105 0.000 0.954 193 A HN 0.642 nan 8.150 nan 0.000 0.481 204 K N 0.601 121.010 120.400 0.015 0.000 2.211 204 K HA -0.100 4.220 4.320 0.001 0.000 0.204 204 K C 2.103 178.714 176.600 0.019 0.000 1.047 204 K CA 1.503 57.800 56.287 0.017 0.000 0.935 204 K CB -0.099 32.410 32.500 0.015 0.000 0.728 204 K HN 0.467 nan 8.250 nan 0.000 0.452 205 R N 1.092 121.602 120.500 0.017 0.000 2.096 205 R HA -0.131 4.209 4.340 0.001 0.000 0.235 205 R C 2.162 178.477 176.300 0.025 0.000 1.127 205 R CA 2.027 58.138 56.100 0.019 0.000 0.968 205 R CB -0.269 30.038 30.300 0.011 0.000 0.861 205 R HN 0.338 nan 8.270 nan 0.000 0.440 206 T N -1.335 113.233 114.554 0.024 0.000 2.904 206 T HA -0.039 4.312 4.350 0.001 0.000 0.267 206 T C 2.015 176.734 174.700 0.031 0.000 1.059 206 T CA 0.984 63.100 62.100 0.028 0.000 1.137 206 T CB -0.262 68.621 68.868 0.025 0.000 0.879 206 T HN 0.187 nan 8.240 nan 0.000 0.467 207 I N 1.103 121.690 120.570 0.028 0.000 2.286 207 I HA -0.157 4.014 4.170 0.001 0.000 0.248 207 I C 2.982 179.118 176.117 0.033 0.000 1.115 207 I CA 1.145 62.462 61.300 0.028 0.000 1.392 207 I CB -0.358 37.657 38.000 0.024 0.000 1.065 207 I HN 0.266 nan 8.210 nan 0.000 0.418 208 Q N 0.262 120.084 119.800 0.037 0.000 2.170 208 Q HA -0.184 4.157 4.340 0.001 0.000 0.203 208 Q C 2.383 178.420 176.000 0.062 0.000 0.976 208 Q CA 1.922 57.754 55.803 0.048 0.000 0.858 208 Q CB -0.421 28.348 28.738 0.051 0.000 0.907 208 Q HN 0.605 nan 8.270 nan 0.000 0.433 209 S N -0.409 115.326 115.700 0.058 0.000 2.447 209 S HA -0.020 4.451 4.470 0.001 0.000 0.233 209 S C 1.035 175.667 174.600 0.054 0.000 1.006 209 S CA 0.021 58.261 58.200 0.066 0.000 0.957 209 S CB -0.092 63.141 63.200 0.055 0.000 0.773 209 S HN 0.031 nan 8.310 nan 0.000 0.507 210 V N 3.904 123.843 119.914 0.043 0.000 2.408 210 V HA 0.262 4.382 4.120 0.001 0.000 0.267 210 V C -1.357 174.753 176.094 0.026 0.000 1.047 210 V CA -1.619 60.702 62.300 0.035 0.000 0.937 210 V CB 0.908 32.751 31.823 0.033 0.000 0.999 210 V HN 0.181 nan 8.190 nan 0.000 0.472 211 P HA -0.164 nan 4.420 nan 0.000 0.216 211 P C 1.580 178.884 177.300 0.006 0.000 1.154 211 P CA 1.381 64.483 63.100 0.004 0.000 0.865 211 P CB 0.156 31.852 31.700 -0.008 0.000 0.789 212 L N -2.512 118.717 121.223 0.011 0.000 2.549 212 L HA 0.062 4.402 4.340 0.001 0.000 0.229 212 L C 1.442 178.319 176.870 0.012 0.000 1.158 212 L CA 0.799 55.645 54.840 0.010 0.000 0.842 212 L CB -1.334 40.733 42.059 0.012 0.000 0.952 212 L HN 0.161 nan 8.230 nan 0.000 0.452 213 G N 1.627 110.437 108.800 0.016 0.000 2.198 213 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 213 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 213 G C 0.243 175.153 174.900 0.017 0.000 1.025 213 G CA 0.741 45.852 45.100 0.018 0.000 0.769 213 G HN 0.626 nan 8.290 nan 0.000 0.507 214 R N -1.973 118.539 120.500 0.018 0.000 2.728 214 R HA 0.750 5.090 4.340 0.001 0.000 0.274 214 R C -0.614 175.698 176.300 0.020 0.000 1.030 214 R CA -1.347 54.763 56.100 0.018 0.000 0.876 214 R CB 0.765 31.074 30.300 0.014 0.000 1.259 214 R HN 0.121 nan 8.270 nan 0.000 0.468 215 L N 1.006 122.240 121.223 0.019 0.000 2.439 215 L HA 0.483 4.824 4.340 0.001 0.000 0.261 215 L C 1.039 177.921 176.870 0.019 0.000 1.153 215 L CA -0.321 54.531 54.840 0.021 0.000 0.808 215 L CB 1.187 43.258 42.059 0.020 0.000 1.126 215 L HN 0.934 nan 8.230 nan 0.000 0.460 216 G N 0.253 109.065 108.800 0.021 0.000 2.621 216 G HA2 0.471 4.432 3.960 0.001 0.000 0.271 216 G HA3 0.471 4.432 3.960 0.001 0.000 0.271 216 G C -0.304 174.606 174.900 0.017 0.000 1.236 216 G CA -0.122 44.990 45.100 0.020 0.000 0.958 216 G HN 0.637 nan 8.290 nan 0.000 0.512 217 T N -2.753 111.810 114.554 0.016 0.000 2.924 217 T HA 0.563 4.914 4.350 0.001 0.000 0.291 217 T C -2.174 172.536 174.700 0.016 0.000 1.045 217 T CA -1.642 60.467 62.100 0.014 0.000 1.015 217 T CB 2.562 71.435 68.868 0.008 0.000 1.103 217 T HN 0.130 nan 8.240 nan 0.000 0.496 218 P HA 0.023 nan 4.420 nan 0.000 0.220 218 P C 0.942 178.251 177.300 0.015 0.000 1.148 218 P CA 0.818 63.931 63.100 0.021 0.000 0.803 218 P CB 0.115 31.828 31.700 0.022 0.000 0.782 219 E N -0.100 120.102 120.200 0.004 0.000 2.107 219 E HA -0.146 4.205 4.350 0.001 0.000 0.191 219 E C 1.884 178.478 176.600 -0.009 0.000 0.982 219 E CA 1.030 57.424 56.400 -0.011 0.000 0.809 219 E CB -0.682 29.007 29.700 -0.019 0.000 0.756 219 E HN 0.405 nan 8.360 nan 0.000 0.459 220 E N 0.225 120.425 120.200 0.001 0.000 2.072 220 E HA -0.146 4.205 4.350 0.001 0.000 0.191 220 E C 1.875 178.488 176.600 0.022 0.000 0.985 220 E CA 0.702 57.106 56.400 0.007 0.000 0.801 220 E CB -0.058 29.648 29.700 0.009 0.000 0.750 220 E HN 0.172 nan 8.360 nan 0.000 0.452 221 I N 1.275 121.862 120.570 0.029 0.000 2.208 221 I HA -0.248 3.923 4.170 0.001 0.000 0.245 221 I C 2.493 178.645 176.117 0.058 0.000 1.097 221 I CA 1.209 62.537 61.300 0.046 0.000 1.363 221 I CB -1.378 36.650 38.000 0.047 0.000 1.051 221 I HN 0.039 nan 8.210 nan 0.000 0.413 222 A N 0.855 123.698 122.820 0.037 0.000 1.933 222 A HA -0.099 4.221 4.320 0.001 0.000 0.218 222 A C 2.502 180.085 177.584 -0.001 0.000 1.175 222 A CA 1.808 53.856 52.037 0.019 0.000 0.628 222 A CB -1.292 17.694 19.000 -0.023 0.000 0.814 222 A HN 0.436 nan 8.150 nan 0.000 0.444 223 G N -0.416 108.386 108.800 0.004 0.000 2.432 223 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 223 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 223 G C 1.450 176.424 174.900 0.123 0.000 1.135 223 G CA 1.164 46.286 45.100 0.037 0.000 0.767 223 G HN 0.477 nan 8.290 nan 0.000 0.550 224 L N 1.263 122.551 121.223 0.109 0.000 2.044 224 L HA 0.265 4.606 4.340 0.001 0.000 0.205 224 L C 2.999 179.986 176.870 0.195 0.000 1.075 224 L CA 2.073 57.006 54.840 0.154 0.000 0.747 224 L CB -0.762 41.363 42.059 0.110 0.000 0.903 224 L HN 0.198 nan 8.230 nan 0.000 0.435 225 A N -1.488 121.433 122.820 0.169 0.000 1.933 225 A HA -0.275 4.046 4.320 0.001 0.000 0.218 225 A C 2.300 180.020 177.584 0.227 0.000 1.175 225 A CA 1.795 53.962 52.037 0.217 0.000 0.628 225 A CB -1.168 18.003 19.000 0.285 0.000 0.814 225 A HN 0.612 nan 8.150 nan 0.000 0.444 226 Y N -1.310 118.965 120.300 -0.042 0.000 2.163 226 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 226 Y C 2.259 178.177 175.900 0.030 0.000 1.136 226 Y CA 2.055 60.061 58.100 -0.158 0.000 1.147 226 Y CB -0.608 37.657 38.460 -0.324 0.000 0.987 226 Y HN 0.460 nan 8.280 nan 0.000 0.509 227 Y N 0.200 120.540 120.300 0.067 0.000 2.128 227 Y HA -0.275 4.272 4.550 -0.004 0.000 0.284 227 Y C 2.065 177.951 175.900 -0.024 0.000 1.154 227 Y CA 1.884 59.992 58.100 0.014 0.000 1.149 227 Y CB -0.738 37.752 38.460 0.050 0.000 0.976 227 Y HN 0.149 nan 8.280 nan 0.000 0.505 228 L N -0.933 120.230 121.223 -0.100 0.000 2.187 228 L HA -0.287 4.053 4.340 0.001 0.000 0.213 228 L C 1.992 178.751 176.870 -0.185 0.000 1.100 228 L CA 1.188 55.923 54.840 -0.174 0.000 0.765 228 L CB -0.572 41.498 42.059 0.018 0.000 0.904 228 L HN 0.400 nan 8.230 nan 0.000 0.437 229 C N -0.913 118.300 119.300 -0.145 0.000 2.697 229 C HA 0.094 4.555 4.460 0.001 0.000 0.267 229 C C 1.725 176.571 174.990 -0.240 0.000 1.278 229 C CA -0.464 58.474 59.018 -0.132 0.000 1.708 229 C CB -1.140 26.612 27.740 0.019 0.000 1.860 229 C HN 0.512 nan 8.230 nan 0.000 0.589 230 S N 1.006 116.500 115.700 -0.342 0.000 2.614 230 S HA 0.176 4.647 4.470 0.001 0.000 0.265 230 S C 0.483 174.957 174.600 -0.210 0.000 1.303 230 S CA -0.155 57.868 58.200 -0.296 0.000 1.000 230 S CB 0.764 63.809 63.200 -0.258 0.000 0.935 230 S HN 0.302 nan 8.310 nan 0.000 0.551 231 D N 0.842 121.162 120.400 -0.133 0.000 2.178 231 D HA -0.087 4.553 4.640 0.001 0.000 0.201 231 D C 1.679 177.929 176.300 -0.084 0.000 0.980 231 D CA 1.264 55.209 54.000 -0.091 0.000 0.842 231 D CB -0.279 40.489 40.800 -0.055 0.000 0.948 231 D HN 0.767 nan 8.370 nan 0.000 0.472 232 E N 0.204 120.355 120.200 -0.081 0.000 2.204 232 E HA -0.096 4.254 4.350 0.001 0.000 0.195 232 E C 1.530 178.080 176.600 -0.083 0.000 0.990 232 E CA 0.832 57.211 56.400 -0.036 0.000 0.821 232 E CB 0.032 29.767 29.700 0.058 0.000 0.750 232 E HN 0.172 nan 8.360 nan 0.000 0.477 233 A N 0.525 123.191 122.820 -0.256 0.000 2.307 233 A HA 0.325 4.645 4.320 0.001 0.000 0.218 233 A C 2.006 179.516 177.584 -0.123 0.000 1.228 233 A CA 0.597 52.451 52.037 -0.304 0.000 0.857 233 A CB -0.042 18.559 19.000 -0.664 0.000 0.897 233 A HN 0.227 nan 8.150 nan 0.000 0.495 234 A N -1.324 121.457 122.820 -0.065 0.000 2.139 234 A HA -0.157 4.164 4.320 0.001 0.000 0.221 234 A C 1.659 179.294 177.584 0.086 0.000 1.159 234 A CA 1.447 53.478 52.037 -0.011 0.000 0.662 234 A CB -0.571 18.425 19.000 -0.007 0.000 0.796 234 A HN 0.640 nan 8.150 nan 0.000 0.463 235 Y N -0.397 119.874 120.300 -0.049 0.000 2.457 235 Y HA 0.390 4.940 4.550 0.000 0.000 0.263 235 Y C 0.274 176.163 175.900 -0.019 0.000 1.164 235 Y CA -1.178 56.906 58.100 -0.025 0.000 1.274 235 Y CB 0.045 38.498 38.460 -0.013 0.000 1.097 235 Y HN 0.164 nan 8.280 nan 0.000 0.523 236 I N 1.902 122.477 120.570 0.008 0.000 2.325 236 I HA 0.167 4.338 4.170 0.001 0.000 0.291 236 I C -0.479 175.594 176.117 -0.073 0.000 1.019 236 I CA -0.210 61.066 61.300 -0.040 0.000 1.302 236 I CB 0.601 38.598 38.000 -0.005 0.000 1.401 236 I HN 0.111 nan 8.210 nan 0.000 0.485 237 N N 3.993 122.630 118.700 -0.105 0.000 2.452 237 N HA 0.421 5.162 4.740 0.001 0.000 0.277 237 N C 0.004 175.467 175.510 -0.079 0.000 1.078 237 N CA 0.342 53.342 53.050 -0.083 0.000 0.947 237 N CB 1.947 40.370 38.487 -0.108 0.000 1.655 237 N HN 0.720 nan 8.380 nan 0.000 0.490 238 G N 0.749 109.521 108.800 -0.048 0.000 2.176 238 G HA2 -0.215 3.746 3.960 0.001 0.000 0.252 238 G HA3 -0.215 3.746 3.960 0.001 0.000 0.252 238 G C 0.049 174.913 174.900 -0.061 0.000 1.024 238 G CA 0.705 45.774 45.100 -0.051 0.000 0.755 238 G HN 0.801 nan 8.290 nan 0.000 0.507 239 T N -1.440 113.083 114.554 -0.053 0.000 2.940 239 T HA 0.669 5.020 4.350 0.001 0.000 0.288 239 T C 0.296 174.964 174.700 -0.053 0.000 1.045 239 T CA 0.217 62.278 62.100 -0.064 0.000 1.018 239 T CB 1.893 70.728 68.868 -0.055 0.000 1.151 239 T HN 0.924 nan 8.240 nan 0.000 0.529 245 G N 0.412 109.251 108.800 0.064 0.000 2.180 245 G HA2 0.010 3.970 3.960 0.001 0.000 0.263 245 G HA3 0.010 3.970 3.960 0.001 0.000 0.263 245 G C 1.360 176.285 174.900 0.043 0.000 0.989 245 G CA 1.257 46.385 45.100 0.046 0.000 0.692 245 G HN 1.614 nan 8.290 nan 0.000 0.526 246 G N -1.201 107.640 108.800 0.068 0.000 2.159 246 G HA2 -0.289 3.672 3.960 0.001 0.000 0.227 246 G HA3 -0.289 3.672 3.960 0.001 0.000 0.227 246 G C 0.893 175.786 174.900 -0.012 0.000 0.986 246 G CA 1.297 46.410 45.100 0.022 0.000 0.651 246 G HN 1.139 nan 8.290 nan 0.000 0.523 247 Q N 0.092 119.925 119.800 0.055 0.000 2.096 247 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 247 Q C 2.323 178.342 176.000 0.033 0.000 0.982 247 Q CA 1.840 57.672 55.803 0.048 0.000 0.850 247 Q CB -0.297 28.483 28.738 0.070 0.000 0.901 247 Q HN 0.925 nan 8.270 nan 0.000 0.422 248 H N -0.574 118.505 119.070 0.015 0.000 2.546 248 H HA 0.060 4.617 4.556 0.001 0.000 0.277 248 H C 0.425 175.746 175.328 -0.012 0.000 1.004 248 H CA 0.045 56.090 56.048 -0.005 0.000 1.231 248 H CB -0.386 29.374 29.762 -0.003 0.000 1.382 248 H HN 0.183 nan 8.280 nan 0.000 0.580 249 L N 1.864 122.752 121.223 -0.557 0.000 2.466 249 L HA 0.109 4.449 4.340 0.001 0.000 0.257 249 L C 0.664 177.432 176.870 -0.170 0.000 1.189 249 L CA -0.664 53.915 54.840 -0.435 0.000 0.813 249 L CB 0.423 42.269 42.059 -0.355 0.000 1.118 249 L HN 0.203 nan 8.230 nan 0.000 0.471 250 H N 2.186 121.232 119.070 -0.040 0.000 2.964 250 H HA 0.006 4.563 4.556 0.002 0.000 0.328 250 H C 0.292 175.629 175.328 0.015 0.000 1.030 250 H CA 0.103 56.160 56.048 0.014 0.000 1.445 250 H CB 1.023 30.801 29.762 0.026 0.000 1.449 250 H HN 0.490 nan 8.280 nan 0.000 0.581 251 Q N 2.846 122.774 119.800 0.213 0.000 2.396 251 Q HA 0.088 4.429 4.340 0.001 0.000 0.209 251 Q C -0.252 175.782 176.000 0.057 0.000 0.906 251 Q CA 0.530 56.425 55.803 0.152 0.000 0.927 251 Q CB 0.787 29.680 28.738 0.260 0.000 1.069 251 Q HN 0.602 nan 8.270 nan 0.000 0.523 252 Y N 0.420 120.741 120.300 0.036 0.000 2.562 252 Y HA 0.408 4.959 4.550 0.001 0.000 0.345 252 Y C -1.770 174.119 175.900 -0.018 0.000 1.045 252 Y CA -2.048 56.056 58.100 0.007 0.000 1.028 252 Y CB 1.242 39.702 38.460 -0.001 0.000 1.297 252 Y HN -0.024 nan 8.280 nan 0.000 0.463 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.116 63.100 0.027 0.000 0.800 253 P CB 0.000 31.711 31.700 0.018 0.000 0.726