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 3mls_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 V N 3.059 123.022 119.914 0.082 0.000 2.485 2 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 2 V C -0.140 176.026 176.094 0.120 0.000 1.022 2 V CA 1.493 63.874 62.300 0.135 0.000 1.067 2 V CB -0.122 31.768 31.823 0.111 0.000 0.967 2 V HN 0.505 nan 8.190 nan 0.000 0.479 3 Q N 5.207 125.098 119.800 0.151 0.000 2.702 3 Q HA 0.635 4.975 4.340 -0.000 0.000 0.289 3 Q C -2.076 173.997 176.000 0.121 0.000 0.923 3 Q CA -1.083 54.792 55.803 0.120 0.000 0.787 3 Q CB 1.970 30.756 28.738 0.079 0.000 1.476 3 Q HN 0.462 nan 8.270 nan 0.000 0.402 4 L N 1.628 122.910 121.223 0.100 0.000 2.372 4 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 4 L C -1.068 175.832 176.870 0.050 0.000 0.989 4 L CA -1.100 53.780 54.840 0.066 0.000 0.841 4 L CB 2.064 44.161 42.059 0.062 0.000 1.225 4 L HN 0.464 nan 8.230 nan 0.000 0.414 5 V N 2.948 122.873 119.914 0.017 0.000 2.370 5 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 5 V C 0.134 176.237 176.094 0.015 0.000 1.023 5 V CA -0.649 61.665 62.300 0.023 0.000 0.857 5 V CB 1.623 33.451 31.823 0.009 0.000 0.985 5 V HN 0.696 nan 8.190 nan 0.000 0.443 6 E N 2.170 122.396 120.200 0.043 0.000 2.250 6 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 6 E C 0.065 176.696 176.600 0.052 0.000 1.018 6 E CA -0.501 55.934 56.400 0.058 0.000 0.873 6 E CB 1.497 31.250 29.700 0.089 0.000 1.134 6 E HN 0.779 nan 8.360 nan 0.000 0.403 7 S N 0.239 115.978 115.700 0.065 0.000 2.589 7 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 7 S C 0.671 175.301 174.600 0.049 0.000 1.342 7 S CA -0.628 57.604 58.200 0.054 0.000 1.005 7 S CB 0.789 64.029 63.200 0.066 0.000 0.909 7 S HN 0.610 nan 8.310 nan 0.000 0.555 8 G N -0.159 108.664 108.800 0.039 0.000 2.636 8 G HA2 0.481 4.441 3.960 -0.000 0.000 0.246 8 G HA3 0.481 4.441 3.960 -0.000 0.000 0.246 8 G C 0.413 175.336 174.900 0.037 0.000 1.216 8 G CA -0.418 44.703 45.100 0.034 0.000 0.854 8 G HN 1.003 nan 8.290 nan 0.000 0.572 9 G N -0.898 107.923 108.800 0.036 0.000 2.507 9 G HA2 0.551 4.511 3.960 -0.000 0.000 0.271 9 G HA3 0.551 4.511 3.960 -0.000 0.000 0.271 9 G C -0.425 174.501 174.900 0.043 0.000 1.189 9 G CA -0.417 44.709 45.100 0.044 0.000 0.859 9 G HN 0.611 nan 8.290 nan 0.000 0.542 10 E N -0.934 119.298 120.200 0.053 0.000 2.413 10 E HA 0.432 4.781 4.350 -0.000 0.000 0.277 10 E C -1.490 175.157 176.600 0.078 0.000 0.958 10 E CA -0.851 55.582 56.400 0.054 0.000 0.779 10 E CB 2.753 32.476 29.700 0.039 0.000 1.278 10 E HN 0.237 nan 8.360 nan 0.000 0.456 11 V N 2.333 122.303 119.914 0.093 0.000 2.417 11 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 11 V C -0.273 175.881 176.094 0.099 0.000 1.024 11 V CA -0.536 61.842 62.300 0.131 0.000 0.861 11 V CB 1.209 33.156 31.823 0.207 0.000 0.985 11 V HN 0.499 nan 8.190 nan 0.000 0.436 12 K N 3.574 124.023 120.400 0.081 0.000 2.350 12 K HA 0.607 4.927 4.320 -0.000 0.000 0.241 12 K C -0.950 175.677 176.600 0.045 0.000 0.994 12 K CA -0.932 55.387 56.287 0.053 0.000 0.839 12 K CB 2.738 35.258 32.500 0.033 0.000 1.244 12 K HN 0.582 nan 8.250 nan 0.000 0.443 13 Q N 1.148 120.965 119.800 0.029 0.000 2.230 13 Q HA 0.287 4.627 4.340 -0.000 0.000 0.248 13 Q C -2.381 173.624 176.000 0.009 0.000 0.915 13 Q CA -1.980 53.833 55.803 0.016 0.000 0.900 13 Q CB 0.904 29.648 28.738 0.011 0.000 1.229 13 Q HN 0.174 nan 8.270 nan 0.000 0.439 14 P HA -0.044 nan 4.420 nan 0.000 0.265 14 P C 0.337 177.636 177.300 -0.002 0.000 1.193 14 P CA 1.043 64.144 63.100 0.002 0.000 0.765 14 P CB 0.485 32.183 31.700 -0.004 0.000 0.823 15 G N 1.317 110.116 108.800 -0.002 0.000 2.194 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 15 G C 0.088 174.983 174.900 -0.008 0.000 0.987 15 G CA -0.381 44.715 45.100 -0.006 0.000 0.635 15 G HN 0.561 nan 8.290 nan 0.000 0.520 16 Q N 0.840 120.637 119.800 -0.005 0.000 2.260 16 Q HA 0.577 4.917 4.340 -0.000 0.000 0.238 16 Q C 0.624 176.615 176.000 -0.015 0.000 0.948 16 Q CA 0.187 55.985 55.803 -0.008 0.000 0.895 16 Q CB 1.396 30.134 28.738 -0.001 0.000 1.218 16 Q HN 0.605 nan 8.270 nan 0.000 0.470 17 S N 0.769 116.457 115.700 -0.021 0.000 2.646 17 S HA 0.694 5.164 4.470 -0.000 0.000 0.276 17 S C -0.706 173.872 174.600 -0.038 0.000 1.222 17 S CA -0.777 57.404 58.200 -0.032 0.000 1.014 17 S CB 1.080 64.258 63.200 -0.036 0.000 0.991 17 S HN 0.453 nan 8.310 nan 0.000 0.533 18 L N 0.317 121.507 121.223 -0.055 0.000 2.466 18 L HA 0.703 5.043 4.340 -0.000 0.000 0.258 18 L C -1.255 175.565 176.870 -0.084 0.000 0.973 18 L CA -0.453 54.348 54.840 -0.065 0.000 0.826 18 L CB 2.143 44.155 42.059 -0.078 0.000 1.372 18 L HN 0.973 nan 8.230 nan 0.000 0.409 19 K N 5.158 125.519 120.400 -0.065 0.000 2.578 19 K HA 0.654 4.974 4.320 -0.000 0.000 0.250 19 K C -1.546 175.057 176.600 0.005 0.000 0.955 19 K CA -0.585 55.673 56.287 -0.048 0.000 0.825 19 K CB 1.238 33.707 32.500 -0.051 0.000 1.151 19 K HN 0.716 nan 8.250 nan 0.000 0.432 20 I N 0.425 120.992 120.570 -0.005 0.000 2.603 20 I HA 0.610 4.780 4.170 -0.000 0.000 0.300 20 I C -0.406 175.808 176.117 0.161 0.000 1.017 20 I CA -0.694 60.634 61.300 0.046 0.000 1.098 20 I CB 2.136 40.119 38.000 -0.027 0.000 1.279 20 I HN 0.558 nan 8.210 nan 0.000 0.437 21 S N 3.654 119.454 115.700 0.167 0.000 2.638 21 S HA 0.726 5.196 4.470 -0.000 0.000 0.302 21 S C -0.886 173.782 174.600 0.112 0.000 1.096 21 S CA -0.764 57.486 58.200 0.084 0.000 0.953 21 S CB 1.791 64.945 63.200 -0.076 0.000 1.107 21 S HN 0.964 nan 8.310 nan 0.000 0.503 22 c N 1.738 120.345 118.600 0.011 0.000 2.522 22 c HA 0.692 5.261 4.570 -0.000 0.000 0.344 22 c C -0.783 173.215 174.090 -0.153 0.000 1.104 22 c CA -0.460 55.850 56.329 -0.030 0.000 1.317 22 c CB 0.008 42.479 42.510 -0.064 0.000 1.896 22 c HN 1.072 nan 8.230 nan 0.000 0.443 23 K N 4.264 124.575 120.400 -0.148 0.000 2.235 23 K HA 0.640 4.960 4.320 -0.000 0.000 0.266 23 K C 0.258 176.749 176.600 -0.181 0.000 0.980 23 K CA -0.036 56.115 56.287 -0.226 0.000 0.849 23 K CB 1.226 33.617 32.500 -0.183 0.000 1.098 23 K HN 0.869 nan 8.250 nan 0.000 0.445 24 S N 1.746 117.276 115.700 -0.284 0.000 2.632 24 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 24 S C -0.512 173.976 174.600 -0.185 0.000 1.260 24 S CA -0.652 57.441 58.200 -0.178 0.000 1.010 24 S CB 1.563 64.629 63.200 -0.224 0.000 0.965 24 S HN 0.453 nan 8.310 nan 0.000 0.534 25 S N -0.315 115.334 115.700 -0.085 0.000 2.533 25 S HA 0.739 5.208 4.470 -0.000 0.000 0.271 25 S C 0.462 175.086 174.600 0.040 0.000 1.143 25 S CA -0.282 57.885 58.200 -0.056 0.000 0.891 25 S CB 1.342 64.531 63.200 -0.018 0.000 1.105 25 S HN 2.004 nan 8.310 nan 0.000 0.468 26 G N 0.989 109.805 108.800 0.027 0.000 2.157 26 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 26 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 26 G C -0.345 174.686 174.900 0.217 0.000 0.979 26 G CA 1.005 46.173 45.100 0.113 0.000 0.650 26 G HN 1.615 nan 8.290 nan 0.000 0.529 27 Y N -2.614 117.710 120.300 0.040 0.000 2.818 27 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 27 Y C -0.764 175.173 175.900 0.062 0.000 1.283 27 Y CA -1.201 56.928 58.100 0.048 0.000 1.075 27 Y CB 0.222 38.716 38.460 0.057 0.000 1.370 27 Y HN 0.013 nan 8.280 nan 0.000 0.448 28 N N 2.101 120.912 118.700 0.184 0.000 2.448 28 N HA 0.024 4.764 4.740 -0.000 0.000 0.250 28 N C 0.353 175.859 175.510 -0.006 0.000 1.136 28 N CA -0.138 52.941 53.050 0.049 0.000 0.953 28 N CB -0.212 38.328 38.487 0.089 0.000 1.251 28 N HN 0.762 nan 8.380 nan 0.000 0.502 29 F N 4.078 123.777 119.950 -0.418 0.000 2.184 29 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 29 F C 1.254 177.007 175.800 -0.078 0.000 1.076 29 F CA 1.254 59.055 58.000 -0.331 0.000 1.295 29 F CB 0.149 38.968 39.000 -0.302 0.000 1.026 29 F HN 0.431 nan 8.300 nan 0.000 0.494 30 L N 0.197 121.301 121.223 -0.199 0.000 2.093 30 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 30 L C 1.841 178.553 176.870 -0.264 0.000 1.085 30 L CA 1.572 56.239 54.840 -0.288 0.000 0.755 30 L CB -1.347 40.635 42.059 -0.129 0.000 0.904 30 L HN 0.049 nan 8.230 nan 0.000 0.435 31 D N -1.373 118.943 120.400 -0.140 0.000 2.355 31 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 31 D C 0.324 176.534 176.300 -0.151 0.000 1.004 31 D CA 0.354 54.272 54.000 -0.136 0.000 0.880 31 D CB 0.229 40.990 40.800 -0.066 0.000 0.911 31 D HN 0.131 nan 8.370 nan 0.000 0.528 32 S N 0.021 115.657 115.700 -0.106 0.000 2.502 32 S HA 0.314 4.784 4.470 -0.000 0.000 0.304 32 S C -0.524 174.031 174.600 -0.075 0.000 1.097 32 S CA -0.882 57.279 58.200 -0.065 0.000 1.045 32 S CB 1.199 64.409 63.200 0.016 0.000 1.019 32 S HN 0.103 nan 8.310 nan 0.000 0.481 33 W N 2.572 123.822 121.300 -0.083 0.000 2.209 33 W HA 0.318 4.978 4.660 -0.000 0.000 0.344 33 W C 0.158 176.680 176.519 0.005 0.000 1.285 33 W CA -0.023 57.301 57.345 -0.035 0.000 1.267 33 W CB 0.252 29.707 29.460 -0.009 0.000 1.167 33 W HN 0.376 nan 8.180 nan 0.000 0.574 34 I N 3.038 123.799 120.570 0.319 0.000 2.418 34 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 34 I C 0.623 176.856 176.117 0.193 0.000 1.008 34 I CA -0.574 60.834 61.300 0.179 0.000 1.104 34 I CB 1.072 39.122 38.000 0.083 0.000 1.264 34 I HN 0.477 nan 8.210 nan 0.000 0.438 35 G N 4.898 113.760 108.800 0.104 0.000 2.441 35 G HA2 0.580 4.540 3.960 -0.000 0.000 0.334 35 G HA3 0.580 4.540 3.960 -0.000 0.000 0.334 35 G C -2.036 172.662 174.900 -0.336 0.000 1.161 35 G CA -0.367 44.765 45.100 0.053 0.000 0.935 35 G HN 0.509 nan 8.290 nan 0.000 0.488 36 W N 0.147 121.395 121.300 -0.087 0.000 2.702 36 W HA 0.599 5.259 4.660 -0.000 0.000 0.331 36 W C -0.675 175.782 176.519 -0.103 0.000 1.049 36 W CA -0.645 56.645 57.345 -0.091 0.000 1.230 36 W CB 2.574 31.970 29.460 -0.107 0.000 1.408 36 W HN 0.308 nan 8.180 nan 0.000 0.492 37 V N 3.644 123.689 119.914 0.219 0.000 2.686 37 V HA 0.510 4.629 4.120 -0.000 0.000 0.306 37 V C -0.458 175.769 176.094 0.221 0.000 1.065 37 V CA -1.287 61.136 62.300 0.206 0.000 0.894 37 V CB 1.950 33.929 31.823 0.261 0.000 1.004 37 V HN 0.546 nan 8.190 nan 0.000 0.424 38 R N 3.459 123.983 120.500 0.039 0.000 2.604 38 R HA 0.692 5.032 4.340 -0.000 0.000 0.287 38 R C -0.853 175.452 176.300 0.009 0.000 0.970 38 R CA -0.572 55.417 56.100 -0.184 0.000 0.946 38 R CB 1.705 31.763 30.300 -0.404 0.000 1.127 38 R HN 0.778 nan 8.270 nan 0.000 0.473 39 Q N 4.568 124.353 119.800 -0.025 0.000 2.337 39 Q HA 0.246 4.586 4.340 -0.000 0.000 0.260 39 Q C -1.310 174.699 176.000 0.014 0.000 0.982 39 Q CA -0.776 55.072 55.803 0.075 0.000 0.734 39 Q CB 1.311 30.180 28.738 0.218 0.000 1.272 39 Q HN 0.665 nan 8.270 nan 0.000 0.461 40 I N 4.615 125.203 120.570 0.029 0.000 2.496 40 I HA 0.367 4.536 4.170 -0.000 0.000 0.285 40 I C -2.318 173.829 176.117 0.050 0.000 1.080 40 I CA -1.779 59.541 61.300 0.034 0.000 1.404 40 I CB 0.716 38.746 38.000 0.051 0.000 1.403 40 I HN 0.549 nan 8.210 nan 0.000 0.539 41 P HA -0.047 nan 4.420 nan 0.000 0.251 41 P C 0.645 177.979 177.300 0.057 0.000 1.116 41 P CA 1.763 64.900 63.100 0.063 0.000 0.776 41 P CB -0.327 31.414 31.700 0.069 0.000 0.701 42 G N 1.494 110.329 108.800 0.059 0.000 2.148 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 42 G C 0.302 175.229 174.900 0.045 0.000 0.981 42 G CA 0.021 45.151 45.100 0.050 0.000 0.670 42 G HN 0.479 nan 8.290 nan 0.000 0.528 43 K N -0.279 120.151 120.400 0.050 0.000 2.307 43 K HA 0.770 5.090 4.320 -0.000 0.000 0.239 43 K C 0.957 177.587 176.600 0.050 0.000 1.083 43 K CA -0.012 56.304 56.287 0.048 0.000 0.913 43 K CB 0.567 33.099 32.500 0.053 0.000 1.322 43 K HN 0.350 nan 8.250 nan 0.000 0.514 44 G N -0.002 108.828 108.800 0.052 0.000 2.537 44 G HA2 0.451 4.410 3.960 -0.000 0.000 0.297 44 G HA3 0.451 4.410 3.960 -0.000 0.000 0.297 44 G C -0.305 174.638 174.900 0.071 0.000 1.310 44 G CA -0.779 44.350 45.100 0.048 0.000 1.027 44 G HN 0.293 nan 8.290 nan 0.000 0.505 45 L N 0.071 121.332 121.223 0.063 0.000 2.490 45 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 45 L C 0.396 177.353 176.870 0.145 0.000 1.201 45 L CA 0.331 55.230 54.840 0.099 0.000 0.869 45 L CB 0.750 42.852 42.059 0.073 0.000 1.123 45 L HN 0.628 nan 8.230 nan 0.000 0.484 46 E N 2.834 123.146 120.200 0.187 0.000 2.263 46 E HA 0.166 4.515 4.350 -0.000 0.000 0.268 46 E C -1.547 175.224 176.600 0.285 0.000 0.884 46 E CA -0.806 55.742 56.400 0.246 0.000 0.766 46 E CB 1.259 31.113 29.700 0.256 0.000 1.196 46 E HN 0.440 nan 8.360 nan 0.000 0.416 47 W N 6.694 128.068 121.300 0.123 0.000 2.287 47 W HA 0.317 4.977 4.660 -0.000 0.000 0.313 47 W C -0.244 176.310 176.519 0.058 0.000 1.267 47 W CA -0.314 57.071 57.345 0.066 0.000 1.201 47 W CB 0.607 30.110 29.460 0.072 0.000 1.196 47 W HN 0.696 nan 8.180 nan 0.000 0.536 48 I N 4.362 124.559 120.570 -0.621 0.000 3.172 48 I HA 0.378 4.548 4.170 -0.000 0.000 0.278 48 I C 1.325 176.804 176.117 -1.064 0.000 1.174 48 I CA 0.761 61.523 61.300 -0.897 0.000 1.445 48 I CB -0.152 37.350 38.000 -0.830 0.000 1.175 48 I HN 0.592 nan 8.210 nan 0.000 0.447 49 G N 1.512 109.476 108.800 -1.393 0.000 2.343 49 G HA2 0.366 4.326 3.960 -0.000 0.000 0.289 49 G HA3 0.366 4.326 3.960 -0.000 0.000 0.289 49 G C -1.722 173.140 174.900 -0.063 0.000 1.295 49 G CA -0.406 44.053 45.100 -1.069 0.000 0.869 49 G HN 0.166 nan 8.290 nan 0.000 0.522 50 I N -2.078 118.589 120.570 0.162 0.000 3.006 50 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 50 I C -0.621 175.752 176.117 0.427 0.000 1.250 50 I CA -1.121 60.419 61.300 0.399 0.000 0.996 50 I CB 2.347 40.622 38.000 0.458 0.000 1.261 50 I HN 1.016 nan 8.210 nan 0.000 0.442 51 I N 2.636 123.543 120.570 0.562 0.000 3.916 51 I HA 0.564 4.734 4.170 -0.000 0.000 0.277 51 I C -2.595 173.648 176.117 0.210 0.000 1.112 51 I CA -1.464 60.090 61.300 0.423 0.000 1.349 51 I CB 2.324 40.460 38.000 0.226 0.000 1.205 51 I HN 0.449 nan 8.210 nan 0.000 0.400 52 P HA 0.199 nan 4.420 nan 0.000 0.266 52 P C 0.062 177.180 177.300 -0.305 0.000 1.087 52 P CA 0.280 63.092 63.100 -0.479 0.000 1.066 52 P CB 0.558 31.544 31.700 -1.190 0.000 1.154 53 D N 0.669 120.875 120.400 -0.323 0.000 2.149 53 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 53 D C 0.702 176.916 176.300 -0.144 0.000 0.990 53 D CA 1.793 55.669 54.000 -0.207 0.000 0.839 53 D CB -0.016 40.657 40.800 -0.212 0.000 0.948 53 D HN 0.129 nan 8.370 nan 0.000 0.460 54 D N -2.933 117.369 120.400 -0.164 0.000 2.516 54 D HA 0.144 4.784 4.640 -0.000 0.000 0.241 54 D C 0.209 176.466 176.300 -0.071 0.000 1.246 54 D CA 0.161 54.101 54.000 -0.099 0.000 0.808 54 D CB 0.071 40.814 40.800 -0.096 0.000 1.147 54 D HN -0.037 nan 8.370 nan 0.000 0.527 55 S N -0.091 115.554 115.700 -0.092 0.000 3.382 55 S HA -0.184 4.286 4.470 -0.000 0.000 0.293 55 S C -0.005 174.596 174.600 0.001 0.000 1.262 55 S CA 0.701 58.885 58.200 -0.026 0.000 0.969 55 S CB -1.562 61.652 63.200 0.023 0.000 1.136 55 S HN 0.607 nan 8.310 nan 0.000 0.635 56 D N 1.090 121.463 120.400 -0.045 0.000 2.449 56 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 56 D C 0.144 176.535 176.300 0.153 0.000 1.149 56 D CA 1.367 55.389 54.000 0.036 0.000 0.878 56 D CB 0.919 41.744 40.800 0.041 0.000 1.198 56 D HN 0.581 nan 8.370 nan 0.000 0.446 57 A N 3.508 126.384 122.820 0.094 0.000 2.606 57 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 57 A C -1.382 176.083 177.584 -0.197 0.000 1.082 57 A CA -0.661 51.432 52.037 0.094 0.000 0.685 57 A CB 1.684 20.744 19.000 0.100 0.000 1.284 57 A HN 0.676 nan 8.150 nan 0.000 0.408 58 H N 0.119 119.296 119.070 0.177 0.000 2.782 58 H HA 0.476 5.032 4.556 -0.000 0.000 0.347 58 H C -1.784 173.547 175.328 0.006 0.000 1.038 58 H CA 0.010 56.187 56.048 0.214 0.000 1.255 58 H CB 1.415 31.331 29.762 0.256 0.000 1.623 58 H HN 0.610 nan 8.280 nan 0.000 0.525 59 Y N 0.525 120.876 120.300 0.086 0.000 2.528 59 Y HA 0.227 4.777 4.550 -0.000 0.000 0.335 59 Y C 0.928 176.713 175.900 -0.192 0.000 1.093 59 Y CA -0.677 57.332 58.100 -0.151 0.000 1.134 59 Y CB 1.772 40.207 38.460 -0.042 0.000 1.253 59 Y HN 0.514 nan 8.280 nan 0.000 0.478 60 S N 1.947 117.513 115.700 -0.224 0.000 2.584 60 S HA 0.274 4.743 4.470 -0.000 0.000 0.273 60 S C -2.048 172.674 174.600 0.203 0.000 1.311 60 S CA -1.203 57.031 58.200 0.057 0.000 1.034 60 S CB 1.287 64.567 63.200 0.134 0.000 0.939 60 S HN 0.445 nan 8.310 nan 0.000 0.513 61 P HA -0.052 nan 4.420 nan 0.000 0.217 61 P C 1.259 178.590 177.300 0.052 0.000 1.148 61 P CA 1.163 64.335 63.100 0.120 0.000 0.828 61 P CB -0.020 31.747 31.700 0.113 0.000 0.783 62 S N -2.159 113.557 115.700 0.026 0.000 2.447 62 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 62 S C 1.173 175.510 174.600 -0.440 0.000 1.006 62 S CA 1.047 59.115 58.200 -0.220 0.000 0.957 62 S CB -0.706 62.292 63.200 -0.336 0.000 0.773 62 S HN 0.175 nan 8.310 nan 0.000 0.507 63 F N 0.712 120.682 119.950 0.034 0.000 2.680 63 F HA 0.299 4.826 4.527 -0.000 0.000 0.290 63 F C 0.920 176.729 175.800 0.015 0.000 1.114 63 F CA -0.599 57.422 58.000 0.035 0.000 1.333 63 F CB 0.102 39.130 39.000 0.046 0.000 1.091 63 F HN 0.026 nan 8.300 nan 0.000 0.606 64 E N 0.813 121.110 120.200 0.161 0.000 2.606 64 E HA 0.264 4.614 4.350 -0.000 0.000 0.248 64 E C 1.023 177.576 176.600 -0.078 0.000 1.005 64 E CA 1.048 57.422 56.400 -0.043 0.000 0.946 64 E CB -0.129 29.551 29.700 -0.033 0.000 0.928 64 E HN 0.549 nan 8.360 nan 0.000 0.494 65 G N 3.680 112.404 108.800 -0.127 0.000 2.211 65 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 65 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 65 G C 0.484 175.353 174.900 -0.052 0.000 0.997 65 G CA 0.338 45.384 45.100 -0.089 0.000 0.652 65 G HN 0.613 nan 8.290 nan 0.000 0.500 66 Q N -0.889 118.902 119.800 -0.015 0.000 2.081 66 Q HA 0.606 4.946 4.340 -0.000 0.000 0.220 66 Q C -0.099 175.923 176.000 0.036 0.000 0.775 66 Q CA 0.284 56.092 55.803 0.008 0.000 0.983 66 Q CB 1.513 30.260 28.738 0.015 0.000 1.188 66 Q HN 0.813 nan 8.270 nan 0.000 0.458 67 V N 1.169 121.117 119.914 0.057 0.000 2.932 67 V HA 0.550 4.669 4.120 -0.000 0.000 0.307 67 V C -1.408 174.741 176.094 0.091 0.000 1.147 67 V CA -0.155 62.180 62.300 0.058 0.000 0.951 67 V CB 2.456 34.345 31.823 0.110 0.000 1.031 67 V HN 0.255 nan 8.190 nan 0.000 0.426 68 T N 6.928 121.508 114.554 0.044 0.000 2.841 68 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 68 T C -0.413 174.316 174.700 0.048 0.000 1.000 68 T CA -0.403 61.770 62.100 0.121 0.000 0.977 68 T CB 1.516 70.403 68.868 0.032 0.000 0.979 68 T HN 0.563 nan 8.240 nan 0.000 0.446 69 M N 2.569 122.247 119.600 0.130 0.000 2.478 69 M HA 0.668 5.148 4.480 -0.000 0.000 0.327 69 M C 0.011 176.372 176.300 0.102 0.000 1.187 69 M CA -0.488 54.801 55.300 -0.019 0.000 1.022 69 M CB 1.794 34.338 32.600 -0.093 0.000 1.629 69 M HN 0.855 nan 8.290 nan 0.000 0.461 70 S N 0.770 116.565 115.700 0.159 0.000 2.636 70 S HA 0.836 5.306 4.470 -0.000 0.000 0.266 70 S C -1.120 173.680 174.600 0.333 0.000 1.147 70 S CA -0.917 57.406 58.200 0.205 0.000 0.815 70 S CB 1.493 64.781 63.200 0.147 0.000 1.119 70 S HN 0.879 nan 8.310 nan 0.000 0.470 71 V N -1.750 118.357 119.914 0.322 0.000 3.188 71 V HA 0.869 4.989 4.120 -0.000 0.000 0.305 71 V C -1.973 174.328 176.094 0.346 0.000 1.232 71 V CA -0.656 61.877 62.300 0.388 0.000 1.043 71 V CB 2.020 34.076 31.823 0.388 0.000 1.068 71 V HN 1.048 nan 8.190 nan 0.000 0.439 72 D N 1.007 121.603 120.400 0.327 0.000 2.420 72 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 72 D C 0.720 177.124 176.300 0.174 0.000 1.185 72 D CA -0.447 53.697 54.000 0.240 0.000 0.904 72 D CB 1.817 42.794 40.800 0.296 0.000 1.102 72 D HN 0.667 nan 8.370 nan 0.000 0.534 73 K N 0.481 121.000 120.400 0.199 0.000 2.103 73 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 73 K C 1.902 178.560 176.600 0.096 0.000 1.048 73 K CA 1.585 57.997 56.287 0.209 0.000 0.930 73 K CB 0.000 32.586 32.500 0.143 0.000 0.716 73 K HN 0.378 nan 8.250 nan 0.000 0.444 74 S N 1.356 117.091 115.700 0.059 0.000 2.442 74 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 74 S C 1.727 176.318 174.600 -0.016 0.000 1.007 74 S CA 1.203 59.416 58.200 0.022 0.000 0.965 74 S CB -0.652 62.563 63.200 0.025 0.000 0.773 74 S HN 0.539 nan 8.310 nan 0.000 0.504 75 I N -3.716 116.828 120.570 -0.044 0.000 3.947 75 I HA 0.473 4.643 4.170 -0.000 0.000 0.327 75 I C 0.053 176.018 176.117 -0.254 0.000 1.519 75 I CA -0.569 60.668 61.300 -0.105 0.000 1.122 75 I CB 0.033 37.996 38.000 -0.062 0.000 1.146 75 I HN 0.032 nan 8.210 nan 0.000 0.442 76 S N 1.229 116.712 115.700 -0.362 0.000 3.614 76 S HA -0.152 4.318 4.470 -0.000 0.000 0.360 76 S C 0.330 174.197 174.600 -1.223 0.000 1.023 76 S CA 1.288 58.921 58.200 -0.945 0.000 1.114 76 S CB -1.728 61.081 63.200 -0.651 0.000 0.907 76 S HN 0.788 nan 8.310 nan 0.000 0.470 77 T N 1.465 115.547 114.554 -0.786 0.000 2.829 77 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 77 T C 0.045 174.536 174.700 -0.348 0.000 0.999 77 T CA 0.034 61.773 62.100 -0.601 0.000 0.983 77 T CB 1.884 70.424 68.868 -0.547 0.000 0.968 77 T HN 0.500 nan 8.240 nan 0.000 0.446 78 A N 2.822 125.543 122.820 -0.164 0.000 2.317 78 A HA 0.799 5.118 4.320 -0.000 0.000 0.327 78 A C -1.412 176.263 177.584 0.151 0.000 1.178 78 A CA -0.606 51.572 52.037 0.235 0.000 0.817 78 A CB 0.475 19.748 19.000 0.455 0.000 1.189 78 A HN 0.841 nan 8.150 nan 0.000 0.489 79 Y N 0.673 121.169 120.300 0.326 0.000 2.485 79 Y HA 0.634 5.183 4.550 -0.000 0.000 0.345 79 Y C -0.390 175.337 175.900 -0.287 0.000 0.998 79 Y CA -0.879 57.264 58.100 0.070 0.000 1.059 79 Y CB 2.238 40.708 38.460 0.016 0.000 1.234 79 Y HN 0.577 nan 8.280 nan 0.000 0.461 80 L N 2.977 123.975 121.223 -0.375 0.000 2.381 80 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 80 L C -1.362 175.308 176.870 -0.335 0.000 0.988 80 L CA -0.601 53.830 54.840 -0.682 0.000 0.824 80 L CB 1.802 43.069 42.059 -1.320 0.000 1.263 80 L HN 0.683 nan 8.230 nan 0.000 0.410 81 Q N 5.525 125.183 119.800 -0.237 0.000 2.347 81 Q HA 0.791 5.131 4.340 -0.000 0.000 0.271 81 Q C -1.678 174.250 176.000 -0.119 0.000 1.064 81 Q CA -0.683 55.026 55.803 -0.156 0.000 0.800 81 Q CB 3.122 31.791 28.738 -0.114 0.000 1.304 81 Q HN 0.569 nan 8.270 nan 0.000 0.438 82 L N 2.100 123.320 121.223 -0.006 0.000 2.549 82 L HA 0.381 4.721 4.340 -0.000 0.000 0.259 82 L C -1.107 175.770 176.870 0.011 0.000 0.934 82 L CA -0.639 54.205 54.840 0.006 0.000 0.865 82 L CB 2.590 44.653 42.059 0.006 0.000 1.352 82 L HN 0.659 nan 8.230 nan 0.000 0.410 83 Q N 1.721 121.535 119.800 0.022 0.000 2.399 83 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 83 Q C 0.405 176.423 176.000 0.030 0.000 1.098 83 Q CA -0.447 55.367 55.803 0.017 0.000 0.827 83 Q CB 2.370 31.113 28.738 0.008 0.000 1.386 83 Q HN 0.651 nan 8.270 nan 0.000 0.443 84 A N 1.494 124.326 122.820 0.020 0.000 1.958 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 84 A C 2.084 179.692 177.584 0.041 0.000 1.178 84 A CA 2.466 54.517 52.037 0.024 0.000 0.642 84 A CB -1.094 17.909 19.000 0.005 0.000 0.816 84 A HN 0.897 nan 8.150 nan 0.000 0.453 85 S N -0.232 115.489 115.700 0.036 0.000 2.469 85 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 85 S C 0.883 175.540 174.600 0.096 0.000 0.998 85 S CA 1.152 59.378 58.200 0.044 0.000 0.957 85 S CB -0.371 62.837 63.200 0.013 0.000 0.764 85 S HN 0.556 nan 8.310 nan 0.000 0.514 86 D N 1.744 122.218 120.400 0.123 0.000 2.363 86 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 86 D C -0.045 176.415 176.300 0.267 0.000 1.020 86 D CA 0.427 54.561 54.000 0.223 0.000 0.892 86 D CB -0.156 40.751 40.800 0.178 0.000 0.900 86 D HN 0.336 nan 8.370 nan 0.000 0.531 87 T N 0.672 115.331 114.554 0.175 0.000 2.870 87 T HA 0.473 4.823 4.350 -0.000 0.000 0.300 87 T C 0.589 175.376 174.700 0.145 0.000 0.989 87 T CA 0.106 62.304 62.100 0.163 0.000 1.139 87 T CB 1.325 70.255 68.868 0.105 0.000 0.920 87 T HN 0.269 nan 8.240 nan 0.000 0.537 88 G N 2.181 111.072 108.800 0.150 0.000 2.337 88 G HA2 0.291 4.251 3.960 -0.000 0.000 0.298 88 G HA3 0.291 4.251 3.960 -0.000 0.000 0.298 88 G C -1.615 173.270 174.900 -0.024 0.000 1.335 88 G CA -1.032 44.078 45.100 0.016 0.000 0.875 88 G HN 0.666 nan 8.290 nan 0.000 0.579 89 K N 0.128 120.445 120.400 -0.139 0.000 2.227 89 K HA 0.601 4.921 4.320 -0.000 0.000 0.280 89 K C -1.157 175.191 176.600 -0.420 0.000 1.041 89 K CA -0.545 55.623 56.287 -0.198 0.000 0.905 89 K CB 0.550 32.919 32.500 -0.217 0.000 1.068 89 K HN 0.407 nan 8.250 nan 0.000 0.470 90 Y N 3.636 123.804 120.300 -0.220 0.000 2.341 90 Y HA 0.364 4.913 4.550 -0.000 0.000 0.337 90 Y C -0.519 175.259 175.900 -0.203 0.000 1.014 90 Y CA -0.490 57.563 58.100 -0.077 0.000 1.111 90 Y CB 0.942 39.459 38.460 0.095 0.000 1.194 90 Y HN 0.380 nan 8.280 nan 0.000 0.462 91 F N 1.901 122.034 119.950 0.305 0.000 2.546 91 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 91 F C -0.263 175.523 175.800 -0.023 0.000 1.076 91 F CA -1.159 56.964 58.000 0.205 0.000 0.928 91 F CB 1.390 40.594 39.000 0.341 0.000 1.189 91 F HN 0.503 nan 8.300 nan 0.000 0.465 92 c N 0.184 118.708 118.600 -0.127 0.000 2.456 92 c HA 0.929 5.499 4.570 -0.000 0.000 0.325 92 c C -0.215 173.589 174.090 -0.476 0.000 1.217 92 c CA -0.658 55.209 56.329 -0.770 0.000 1.687 92 c CB 0.838 42.615 42.510 -1.223 0.000 2.270 92 c HN 0.955 nan 8.230 nan 0.000 0.499 93 T N 1.725 115.912 114.554 -0.612 0.000 2.900 93 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 93 T C -1.103 173.474 174.700 -0.205 0.000 1.142 93 T CA -0.394 61.326 62.100 -0.633 0.000 1.007 93 T CB 1.445 69.332 68.868 -1.636 0.000 1.156 93 T HN 1.037 nan 8.240 nan 0.000 0.490 94 R N 3.984 124.438 120.500 -0.076 0.000 2.265 94 R HA 0.445 4.785 4.340 -0.000 0.000 0.319 94 R C -1.042 175.270 176.300 0.019 0.000 1.006 94 R CA -0.657 55.468 56.100 0.042 0.000 0.880 94 R CB 0.867 31.165 30.300 -0.003 0.000 1.077 94 R HN 0.607 nan 8.270 nan 0.000 0.454 95 L N 5.537 126.721 121.223 -0.066 0.000 2.319 95 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 95 L C -1.230 175.523 176.870 -0.195 0.000 1.099 95 L CA -0.132 54.459 54.840 -0.415 0.000 0.828 95 L CB 0.393 42.181 42.059 -0.452 0.000 1.150 95 L HN 0.543 nan 8.230 nan 0.000 0.442 96 Y N 5.566 125.648 120.300 -0.364 0.000 2.342 96 Y HA 0.413 4.962 4.550 -0.000 0.000 0.334 96 Y C -0.624 175.004 175.900 -0.454 0.000 1.067 96 Y CA -0.808 57.029 58.100 -0.438 0.000 1.128 96 Y CB 1.364 39.464 38.460 -0.600 0.000 1.200 96 Y HN 0.514 nan 8.280 nan 0.000 0.464 97 L N 8.070 128.732 121.223 -0.936 0.000 2.259 97 L HA 0.373 4.712 4.340 -0.000 0.000 0.288 97 L C -1.656 174.804 176.870 -0.685 0.000 1.051 97 L CA -0.213 54.273 54.840 -0.589 0.000 0.824 97 L CB -0.597 41.219 42.059 -0.405 0.000 1.206 97 L HN 0.622 nan 8.230 nan 0.000 0.429 98 F N 3.956 123.820 119.950 -0.142 0.000 2.421 98 F HA 0.228 4.754 4.527 -0.000 0.000 0.358 98 F C 1.266 177.041 175.800 -0.043 0.000 1.115 98 F CA -0.238 57.756 58.000 -0.011 0.000 1.160 98 F CB 0.881 39.924 39.000 0.071 0.000 1.123 98 F HN 0.500 nan 8.300 nan 0.000 0.508 99 E N 3.326 123.585 120.200 0.098 0.000 2.370 99 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 99 E C -0.641 176.002 176.600 0.071 0.000 1.057 99 E CA -0.272 56.157 56.400 0.050 0.000 1.011 99 E CB 0.051 29.748 29.700 -0.005 0.000 1.132 99 E HN 0.411 nan 8.360 nan 0.000 0.450 100 F N 2.709 122.752 119.950 0.155 0.000 2.512 100 F HA -0.023 4.503 4.527 -0.000 0.000 0.350 100 F C 1.623 177.562 175.800 0.231 0.000 1.212 100 F CA -0.100 57.940 58.000 0.066 0.000 1.099 100 F CB 0.300 39.233 39.000 -0.112 0.000 1.238 100 F HN 0.117 nan 8.300 nan 0.000 0.600 101 D N 2.642 123.183 120.400 0.234 0.000 2.271 101 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 101 D C 0.351 176.778 176.300 0.211 0.000 0.967 101 D CA 0.610 54.732 54.000 0.202 0.000 0.867 101 D CB 0.449 41.238 40.800 -0.018 0.000 0.960 101 D HN 0.361 nan 8.370 nan 0.000 0.509 102 L N 0.549 121.841 121.223 0.114 0.000 2.322 102 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 102 L C -1.555 175.345 176.870 0.050 0.000 1.014 102 L CA -0.729 54.179 54.840 0.114 0.000 0.815 102 L CB 1.567 43.628 42.059 0.003 0.000 1.247 102 L HN -0.065 nan 8.230 nan 0.000 0.421 103 W N 2.631 123.952 121.300 0.035 0.000 2.915 103 W HA 0.641 5.301 4.660 -0.000 0.000 0.337 103 W C 0.367 176.926 176.519 0.065 0.000 1.102 103 W CA -0.427 56.936 57.345 0.030 0.000 1.224 103 W CB 1.881 31.317 29.460 -0.041 0.000 1.416 103 W HN 0.502 nan 8.180 nan 0.000 0.503 104 G N 1.720 110.705 108.800 0.308 0.000 2.502 104 G HA2 0.458 4.418 3.960 -0.000 0.000 0.305 104 G HA3 0.458 4.418 3.960 -0.000 0.000 0.305 104 G C -0.264 174.845 174.900 0.348 0.000 1.190 104 G CA -0.624 44.622 45.100 0.243 0.000 0.933 104 G HN 0.408 nan 8.290 nan 0.000 0.503 105 Q N 0.108 120.051 119.800 0.239 0.000 2.535 105 Q HA 0.370 4.710 4.340 -0.000 0.000 0.228 105 Q C 0.480 176.612 176.000 0.219 0.000 1.062 105 Q CA 0.088 56.035 55.803 0.240 0.000 0.967 105 Q CB 0.330 29.149 28.738 0.136 0.000 1.273 105 Q HN 0.537 nan 8.270 nan 0.000 0.554 106 G N -0.013 108.842 108.800 0.090 0.000 2.563 106 G HA2 0.446 4.405 3.960 -0.000 0.000 0.283 106 G HA3 0.446 4.405 3.960 -0.000 0.000 0.283 106 G C -0.994 173.843 174.900 -0.104 0.000 1.309 106 G CA -0.491 44.442 45.100 -0.279 0.000 1.022 106 G HN 0.587 nan 8.290 nan 0.000 0.501 107 T N 0.834 115.323 114.554 -0.108 0.000 2.906 107 T HA 0.348 4.698 4.350 -0.000 0.000 0.302 107 T C -0.357 174.373 174.700 0.051 0.000 1.002 107 T CA -0.321 61.794 62.100 0.025 0.000 0.988 107 T CB 1.222 70.151 68.868 0.101 0.000 0.972 107 T HN 0.443 nan 8.240 nan 0.000 0.447 108 M N 4.924 124.550 119.600 0.043 0.000 2.180 108 M HA 0.558 5.038 4.480 -0.000 0.000 0.358 108 M C -1.354 175.017 176.300 0.119 0.000 1.233 108 M CA -0.643 54.702 55.300 0.075 0.000 1.114 108 M CB -0.182 32.450 32.600 0.054 0.000 1.594 108 M HN 0.541 nan 8.290 nan 0.000 0.467 109 I N 6.551 127.227 120.570 0.177 0.000 2.476 109 I HA 0.266 4.436 4.170 -0.000 0.000 0.281 109 I C -1.467 174.749 176.117 0.165 0.000 1.040 109 I CA -0.799 60.599 61.300 0.164 0.000 1.094 109 I CB 1.558 39.657 38.000 0.165 0.000 1.219 109 I HN 0.558 nan 8.210 nan 0.000 0.450 110 L N 8.991 130.300 121.223 0.143 0.000 2.287 110 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 110 L C -0.453 176.491 176.870 0.124 0.000 1.055 110 L CA -0.299 54.629 54.840 0.147 0.000 0.863 110 L CB 1.295 43.470 42.059 0.193 0.000 1.245 110 L HN 0.390 nan 8.230 nan 0.000 0.432 111 V N 5.591 125.564 119.914 0.099 0.000 2.387 111 V HA 0.645 4.765 4.120 -0.000 0.000 0.260 111 V C -0.011 176.109 176.094 0.043 0.000 1.054 111 V CA 0.815 63.156 62.300 0.068 0.000 0.967 111 V CB 0.432 32.290 31.823 0.059 0.000 1.036 111 V HN 1.001 nan 8.190 nan 0.000 0.481 112 S N 4.310 120.028 115.700 0.030 0.000 2.638 112 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 112 S C 0.354 174.924 174.600 -0.050 0.000 1.157 112 S CA 0.089 58.271 58.200 -0.029 0.000 0.826 112 S CB 2.234 65.395 63.200 -0.064 0.000 1.139 112 S HN 0.692 nan 8.310 nan 0.000 0.474 113 S N 0.615 116.252 115.700 -0.105 0.000 2.559 113 S HA 0.353 4.822 4.470 -0.000 0.000 0.226 113 S C 0.881 175.388 174.600 -0.156 0.000 1.000 113 S CA 0.008 58.153 58.200 -0.092 0.000 0.948 113 S CB 0.085 63.240 63.200 -0.074 0.000 0.870 113 S HN 1.039 nan 8.310 nan 0.000 0.497 114 G N 2.316 110.925 108.800 -0.318 0.000 2.321 114 G HA2 0.273 4.233 3.960 -0.000 0.000 0.237 114 G HA3 0.273 4.233 3.960 -0.000 0.000 0.237 114 G C -0.022 174.693 174.900 -0.308 0.000 1.282 114 G CA 0.290 45.060 45.100 -0.549 0.000 0.886 114 G HN 0.247 nan 8.290 nan 0.000 0.528 115 T N 0.328 114.804 114.554 -0.129 0.000 2.824 115 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 115 T C 0.558 175.421 174.700 0.271 0.000 0.995 115 T CA -0.568 61.581 62.100 0.082 0.000 1.009 115 T CB 0.851 69.747 68.868 0.047 0.000 0.955 115 T HN 0.376 nan 8.240 nan 0.000 0.452 116 T N 6.551 121.316 114.554 0.353 0.000 2.765 116 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 116 T C 0.011 174.868 174.700 0.261 0.000 0.946 116 T CA 0.087 62.413 62.100 0.376 0.000 1.185 116 T CB -0.429 68.588 68.868 0.247 0.000 0.887 116 T HN 0.762 nan 8.240 nan 0.000 0.532 117 K N 1.561 122.125 120.400 0.273 0.000 2.546 117 K HA 0.663 4.983 4.320 -0.000 0.000 0.264 117 K C 0.033 176.664 176.600 0.051 0.000 0.937 117 K CA -1.276 55.107 56.287 0.161 0.000 0.833 117 K CB 1.451 34.017 32.500 0.110 0.000 1.378 117 K HN 0.471 nan 8.250 nan 0.000 0.432 118 G N 1.828 110.637 108.800 0.016 0.000 2.636 118 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 118 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 118 G C -2.168 172.653 174.900 -0.131 0.000 1.216 118 G CA -0.936 44.084 45.100 -0.134 0.000 0.854 118 G HN 0.542 nan 8.290 nan 0.000 0.572 119 P HA 0.300 nan 4.420 nan 0.000 0.282 119 P C -0.585 176.652 177.300 -0.105 0.000 1.287 119 P CA -0.430 62.637 63.100 -0.054 0.000 0.792 119 P CB 1.674 33.340 31.700 -0.056 0.000 1.163 120 S N -0.797 114.818 115.700 -0.142 0.000 2.482 120 S HA 0.486 4.955 4.470 -0.000 0.000 0.303 120 S C -0.844 173.464 174.600 -0.487 0.000 1.091 120 S CA -0.658 57.345 58.200 -0.328 0.000 1.057 120 S CB 0.250 63.238 63.200 -0.354 0.000 1.031 120 S HN 0.180 nan 8.310 nan 0.000 0.485 121 V N 5.672 125.254 119.914 -0.553 0.000 2.409 121 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 121 V C -1.176 174.626 176.094 -0.487 0.000 1.020 121 V CA -0.587 61.458 62.300 -0.425 0.000 0.848 121 V CB 0.712 32.405 31.823 -0.217 0.000 0.990 121 V HN 0.775 nan 8.190 nan 0.000 0.430 122 F N 5.856 125.821 119.950 0.024 0.000 2.532 122 F HA 0.684 5.211 4.527 -0.000 0.000 0.321 122 F C -2.228 173.600 175.800 0.046 0.000 1.089 122 F CA -2.846 55.173 58.000 0.031 0.000 0.926 122 F CB 2.228 41.246 39.000 0.030 0.000 1.168 122 F HN 0.276 nan 8.300 nan 0.000 0.459 123 P HA 0.315 nan 4.420 nan 0.000 0.282 123 P C -0.947 176.453 177.300 0.168 0.000 1.249 123 P CA -0.302 62.914 63.100 0.192 0.000 0.806 123 P CB 1.658 33.459 31.700 0.168 0.000 0.984 124 L N 2.013 123.332 121.223 0.160 0.000 2.417 124 L HA 0.401 4.741 4.340 -0.000 0.000 0.258 124 L C 0.945 177.862 176.870 0.078 0.000 1.088 124 L CA -0.888 54.016 54.840 0.107 0.000 0.975 124 L CB 0.443 42.565 42.059 0.106 0.000 1.341 124 L HN 0.390 nan 8.230 nan 0.000 0.431 125 A N 4.563 127.422 122.820 0.064 0.000 2.561 125 A HA 0.309 4.628 4.320 -0.000 0.000 0.234 125 A C -1.956 175.636 177.584 0.013 0.000 1.055 125 A CA -0.491 51.572 52.037 0.043 0.000 0.756 125 A CB -0.466 18.558 19.000 0.040 0.000 0.986 125 A HN 0.407 nan 8.150 nan 0.000 0.505 126 P HA 0.361 nan 4.420 nan 0.000 0.276 126 P C -0.296 176.996 177.300 -0.013 0.000 1.244 126 P CA -0.079 63.003 63.100 -0.029 0.000 0.801 126 P CB 1.464 33.128 31.700 -0.059 0.000 1.006 127 S N -0.499 115.191 115.700 -0.017 0.000 2.851 127 S HA 0.388 4.857 4.470 -0.000 0.000 0.313 127 S C 0.412 175.006 174.600 -0.010 0.000 1.163 127 S CA -0.594 57.600 58.200 -0.009 0.000 0.850 127 S CB 0.658 63.853 63.200 -0.008 0.000 1.245 127 S HN 0.246 nan 8.310 nan 0.000 0.558 128 S N 0.342 116.038 115.700 -0.006 0.000 2.679 128 S HA 0.358 4.828 4.470 -0.000 0.000 0.233 128 S C 0.605 175.201 174.600 -0.007 0.000 0.951 128 S CA -0.310 57.886 58.200 -0.006 0.000 0.973 128 S CB -0.314 62.884 63.200 -0.002 0.000 0.778 128 S HN 0.518 nan 8.310 nan 0.000 0.477 129 K N 0.204 120.599 120.400 -0.009 0.000 2.589 129 K HA 0.275 4.595 4.320 -0.000 0.000 0.218 129 K C 1.289 177.882 176.600 -0.012 0.000 1.468 129 K CA 0.197 56.479 56.287 -0.009 0.000 1.002 129 K CB 0.086 32.581 32.500 -0.008 0.000 1.200 129 K HN 0.177 nan 8.250 nan 0.000 0.614 130 S N 0.669 116.360 115.700 -0.016 0.000 2.650 130 S HA 0.040 4.510 4.470 -0.000 0.000 0.219 130 S C 0.542 175.128 174.600 -0.024 0.000 0.960 130 S CA 0.454 58.641 58.200 -0.021 0.000 0.925 130 S CB 0.053 63.237 63.200 -0.027 0.000 0.775 130 S HN 0.322 nan 8.310 nan 0.000 0.525 131 T N -1.658 112.884 114.554 -0.020 0.000 2.907 131 T HA 0.648 4.998 4.350 -0.000 0.000 0.290 131 T C 0.282 174.974 174.700 -0.012 0.000 1.066 131 T CA -0.429 61.660 62.100 -0.019 0.000 1.012 131 T CB 1.866 70.722 68.868 -0.020 0.000 1.184 131 T HN -0.006 nan 8.240 nan 0.000 0.522 132 S N 0.138 115.832 115.700 -0.010 0.000 2.761 132 S HA 0.317 4.787 4.470 -0.000 0.000 0.273 132 S C 1.256 175.853 174.600 -0.005 0.000 1.073 132 S CA 0.248 58.444 58.200 -0.006 0.000 1.048 132 S CB 0.738 63.936 63.200 -0.004 0.000 0.955 132 S HN 0.895 nan 8.310 nan 0.000 0.500 133 G N 0.055 108.852 108.800 -0.006 0.000 2.535 133 G HA2 0.503 4.462 3.960 -0.000 0.000 0.191 133 G HA3 0.503 4.462 3.960 -0.000 0.000 0.191 133 G C 0.687 175.584 174.900 -0.005 0.000 1.242 133 G CA 0.529 45.627 45.100 -0.004 0.000 0.797 133 G HN 0.654 nan 8.290 nan 0.000 0.863 134 G N -0.208 108.587 108.800 -0.008 0.000 4.258 134 G HA2 0.164 4.124 3.960 -0.000 0.000 0.208 134 G HA3 0.164 4.124 3.960 -0.000 0.000 0.208 134 G C 0.223 175.115 174.900 -0.014 0.000 0.777 134 G CA 0.752 45.847 45.100 -0.008 0.000 0.836 134 G HN 0.918 nan 8.290 nan 0.000 0.499 135 T N 0.045 114.587 114.554 -0.020 0.000 2.772 135 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 135 T C 0.089 174.762 174.700 -0.044 0.000 0.994 135 T CA 0.202 62.281 62.100 -0.034 0.000 0.951 135 T CB 2.135 70.983 68.868 -0.033 0.000 0.933 135 T HN 1.002 nan 8.240 nan 0.000 0.447 136 A N 2.929 125.711 122.820 -0.063 0.000 2.295 136 A HA 0.887 5.207 4.320 -0.000 0.000 0.318 136 A C 0.414 177.934 177.584 -0.107 0.000 1.134 136 A CA -0.883 51.112 52.037 -0.071 0.000 0.827 136 A CB 0.477 19.438 19.000 -0.066 0.000 1.136 136 A HN 1.331 nan 8.150 nan 0.000 0.493 137 A N 0.778 123.546 122.820 -0.088 0.000 2.312 137 A HA 0.769 5.089 4.320 -0.000 0.000 0.326 137 A C -0.648 176.868 177.584 -0.113 0.000 1.172 137 A CA -0.353 51.623 52.037 -0.101 0.000 0.821 137 A CB 0.307 19.279 19.000 -0.048 0.000 1.166 137 A HN 2.072 nan 8.150 nan 0.000 0.493 138 L N -0.639 120.491 121.223 -0.156 0.000 2.591 138 L HA 0.933 5.273 4.340 -0.000 0.000 0.257 138 L C -0.252 176.558 176.870 -0.100 0.000 0.935 138 L CA 0.222 54.990 54.840 -0.120 0.000 0.873 138 L CB 1.233 43.186 42.059 -0.176 0.000 1.397 138 L HN 1.208 nan 8.230 nan 0.000 0.414 139 G N -0.077 108.787 108.800 0.106 0.000 2.871 139 G HA2 0.690 4.650 3.960 -0.000 0.000 0.282 139 G HA3 0.690 4.650 3.960 -0.000 0.000 0.282 139 G C -1.646 173.529 174.900 0.458 0.000 1.212 139 G CA -0.352 44.974 45.100 0.376 0.000 0.812 139 G HN 0.818 nan 8.290 nan 0.000 0.547 140 c N -0.859 117.973 118.600 0.388 0.000 2.802 140 c HA 0.764 5.334 4.570 -0.000 0.000 0.307 140 c C -0.936 173.245 174.090 0.153 0.000 1.222 140 c CA -0.492 55.956 56.329 0.199 0.000 1.580 140 c CB 1.178 43.700 42.510 0.020 0.000 2.119 140 c HN 0.709 nan 8.230 nan 0.000 0.479 141 L N 3.276 124.583 121.223 0.140 0.000 2.316 141 L HA 0.659 4.998 4.340 -0.000 0.000 0.280 141 L C -0.683 176.245 176.870 0.097 0.000 1.006 141 L CA 0.090 55.018 54.840 0.147 0.000 0.836 141 L CB 1.278 43.467 42.059 0.216 0.000 1.221 141 L HN 0.510 nan 8.230 nan 0.000 0.418 142 V N 4.943 124.918 119.914 0.101 0.000 2.284 142 V HA 0.376 4.496 4.120 -0.000 0.000 0.260 142 V C 0.207 176.417 176.094 0.193 0.000 1.084 142 V CA -0.650 61.703 62.300 0.087 0.000 0.894 142 V CB 0.438 32.306 31.823 0.074 0.000 1.119 142 V HN 0.652 nan 8.190 nan 0.000 0.484 143 K N 3.083 123.556 120.400 0.121 0.000 2.172 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 143 K C 0.018 176.694 176.600 0.128 0.000 1.013 143 K CA -0.141 56.230 56.287 0.141 0.000 0.913 143 K CB 0.490 33.097 32.500 0.178 0.000 1.055 143 K HN 0.614 nan 8.250 nan 0.000 0.461 144 D N 3.112 123.562 120.400 0.084 0.000 3.142 144 D HA -0.265 4.375 4.640 -0.000 0.000 0.221 144 D C -0.942 175.415 176.300 0.096 0.000 1.193 144 D CA 1.223 55.246 54.000 0.037 0.000 0.900 144 D CB -0.942 39.879 40.800 0.035 0.000 0.886 144 D HN 0.504 nan 8.370 nan 0.000 0.399 145 Y N -0.622 119.721 120.300 0.071 0.000 2.633 145 Y HA 0.825 5.375 4.550 -0.000 0.000 0.339 145 Y C -1.073 174.985 175.900 0.263 0.000 1.045 145 Y CA -1.822 56.275 58.100 -0.006 0.000 1.098 145 Y CB 1.628 39.944 38.460 -0.240 0.000 1.296 145 Y HN 0.039 nan 8.280 nan 0.000 0.494 146 F N 2.539 122.646 119.950 0.263 0.000 2.680 146 F HA 0.600 5.126 4.527 -0.000 0.000 0.315 146 F C -3.180 172.859 175.800 0.398 0.000 1.099 146 F CA -1.597 56.611 58.000 0.346 0.000 1.033 146 F CB 2.117 41.242 39.000 0.207 0.000 1.285 146 F HN 0.486 nan 8.300 nan 0.000 0.457 147 P HA 0.302 nan 4.420 nan 0.000 0.338 147 P C -0.997 176.225 177.300 -0.131 0.000 1.273 147 P CA -0.269 62.348 63.100 -0.806 0.000 0.778 147 P CB 1.359 32.258 31.700 -1.335 0.000 1.452 148 E N 0.301 120.302 120.200 -0.332 0.000 2.408 148 E HA 0.219 4.569 4.350 -0.000 0.000 0.259 148 E C -1.718 174.792 176.600 -0.150 0.000 1.110 148 E CA -0.642 55.633 56.400 -0.208 0.000 0.929 148 E CB -0.337 29.170 29.700 -0.321 0.000 0.971 148 E HN 0.430 nan 8.360 nan 0.000 0.438 149 P HA 0.404 nan 4.420 nan 0.000 0.293 149 P C -1.162 176.070 177.300 -0.114 0.000 1.303 149 P CA -0.687 62.358 63.100 -0.092 0.000 0.972 149 P CB 1.636 33.283 31.700 -0.089 0.000 1.377 150 V N -3.668 116.152 119.914 -0.158 0.000 2.789 150 V HA 0.750 4.869 4.120 -0.000 0.000 0.311 150 V C -0.526 175.480 176.094 -0.146 0.000 1.073 150 V CA -0.401 61.767 62.300 -0.220 0.000 0.921 150 V CB 1.477 32.991 31.823 -0.515 0.000 1.009 150 V HN 0.520 nan 8.190 nan 0.000 0.426 151 T N 3.268 117.746 114.554 -0.128 0.000 2.925 151 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 151 T C -0.584 174.049 174.700 -0.112 0.000 1.021 151 T CA -0.453 61.591 62.100 -0.095 0.000 1.042 151 T CB 1.640 70.459 68.868 -0.081 0.000 1.037 151 T HN 0.948 nan 8.240 nan 0.000 0.481 152 V N 2.242 122.099 119.914 -0.095 0.000 2.733 152 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 152 V C -0.376 175.633 176.094 -0.141 0.000 1.084 152 V CA -0.954 61.255 62.300 -0.152 0.000 0.905 152 V CB 1.780 33.523 31.823 -0.134 0.000 1.010 152 V HN 1.086 nan 8.190 nan 0.000 0.424 153 S N 2.064 117.623 115.700 -0.236 0.000 2.661 153 S HA 0.871 5.341 4.470 -0.000 0.000 0.285 153 S C -1.915 172.500 174.600 -0.309 0.000 1.138 153 S CA -0.854 57.266 58.200 -0.134 0.000 0.855 153 S CB 2.054 65.229 63.200 -0.041 0.000 1.136 153 S HN 0.563 nan 8.310 nan 0.000 0.484 154 W N 0.870 122.202 121.300 0.052 0.000 2.656 154 W HA 0.564 5.224 4.660 -0.000 0.000 0.327 154 W C -0.241 176.315 176.519 0.063 0.000 1.041 154 W CA -0.288 57.103 57.345 0.078 0.000 1.229 154 W CB 0.929 30.459 29.460 0.117 0.000 1.397 154 W HN 0.826 nan 8.180 nan 0.000 0.479 155 N N 1.916 120.775 118.700 0.264 0.000 2.725 155 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 155 N C 0.147 175.709 175.510 0.086 0.000 1.031 155 N CA 1.601 54.737 53.050 0.144 0.000 0.720 155 N CB -1.747 36.818 38.487 0.130 0.000 0.930 155 N HN 0.556 nan 8.380 nan 0.000 0.543 156 S N -2.606 113.126 115.700 0.053 0.000 3.587 156 S HA -0.151 4.318 4.470 -0.000 0.000 0.337 156 S C 1.387 176.009 174.600 0.037 0.000 1.119 156 S CA 1.877 60.091 58.200 0.023 0.000 0.976 156 S CB -1.522 61.685 63.200 0.012 0.000 0.922 156 S HN 1.656 nan 8.310 nan 0.000 0.503 157 G N -0.647 108.195 108.800 0.070 0.000 2.195 157 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.246 157 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.246 157 G C 0.937 175.885 174.900 0.080 0.000 0.984 157 G CA 0.944 46.088 45.100 0.074 0.000 0.633 157 G HN 1.617 nan 8.290 nan 0.000 0.525 158 A N -0.544 122.324 122.820 0.080 0.000 1.877 158 A HA 0.441 4.760 4.320 -0.000 0.000 0.216 158 A C 1.370 179.004 177.584 0.084 0.000 1.186 158 A CA 1.745 53.821 52.037 0.065 0.000 0.620 158 A CB -0.118 18.912 19.000 0.049 0.000 0.822 158 A HN 1.323 nan 8.150 nan 0.000 0.443 159 L N 1.008 122.310 121.223 0.133 0.000 2.313 159 L HA 0.381 4.720 4.340 -0.000 0.000 0.282 159 L C 1.146 178.103 176.870 0.145 0.000 1.092 159 L CA 1.227 56.153 54.840 0.143 0.000 0.831 159 L CB 1.124 43.308 42.059 0.208 0.000 1.159 159 L HN 0.431 nan 8.230 nan 0.000 0.442 160 T N -1.220 113.387 114.554 0.089 0.000 3.115 160 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 160 T C 0.708 175.430 174.700 0.037 0.000 0.970 160 T CA 0.112 62.257 62.100 0.074 0.000 1.010 160 T CB -0.208 68.691 68.868 0.052 0.000 1.151 160 T HN 0.440 nan 8.240 nan 0.000 0.479 161 S N 1.334 117.045 115.700 0.019 0.000 2.533 161 S HA 0.485 4.955 4.470 -0.000 0.000 0.282 161 S C 1.495 176.078 174.600 -0.028 0.000 1.304 161 S CA 0.397 58.595 58.200 -0.003 0.000 1.063 161 S CB 0.356 63.556 63.200 -0.001 0.000 0.881 161 S HN 1.198 nan 8.310 nan 0.000 0.493 162 G N 1.784 110.563 108.800 -0.035 0.000 2.176 162 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 162 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 162 G C 0.113 174.977 174.900 -0.060 0.000 0.979 162 G CA -0.016 45.051 45.100 -0.055 0.000 0.641 162 G HN 0.682 nan 8.290 nan 0.000 0.530 163 V N 0.423 120.318 119.914 -0.033 0.000 2.686 163 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 163 V C 0.304 176.466 176.094 0.113 0.000 1.057 163 V CA 0.050 62.367 62.300 0.027 0.000 1.012 163 V CB 1.690 33.582 31.823 0.116 0.000 1.006 163 V HN 0.456 nan 8.190 nan 0.000 0.477 164 H N 1.552 120.649 119.070 0.045 0.000 3.287 164 H HA 0.286 4.841 4.556 -0.000 0.000 0.329 164 H C -0.915 174.424 175.328 0.018 0.000 1.130 164 H CA -0.506 55.506 56.048 -0.060 0.000 1.593 164 H CB 1.013 30.656 29.762 -0.198 0.000 1.916 164 H HN 0.659 nan 8.280 nan 0.000 0.503 165 T N 5.824 120.542 114.554 0.272 0.000 2.727 165 T HA 0.168 4.518 4.350 -0.000 0.000 0.298 165 T C -0.119 174.673 174.700 0.154 0.000 0.942 165 T CA -0.224 62.019 62.100 0.238 0.000 0.997 165 T CB -0.234 68.748 68.868 0.190 0.000 0.917 165 T HN 0.223 nan 8.240 nan 0.000 0.487 166 F N 4.116 124.089 119.950 0.039 0.000 2.410 166 F HA 0.362 4.889 4.527 -0.000 0.000 0.334 166 F C -1.582 174.266 175.800 0.080 0.000 1.134 166 F CA -2.253 55.750 58.000 0.004 0.000 1.227 166 F CB -0.072 38.878 39.000 -0.084 0.000 1.194 166 F HN 0.352 nan 8.300 nan 0.000 0.571 167 P HA 0.184 nan 4.420 nan 0.000 0.269 167 P C -0.904 176.528 177.300 0.220 0.000 1.215 167 P CA -0.254 62.967 63.100 0.203 0.000 0.780 167 P CB 0.518 32.320 31.700 0.169 0.000 0.898 168 A N 2.266 125.219 122.820 0.222 0.000 2.386 168 A HA 0.383 4.703 4.320 -0.000 0.000 0.246 168 A C -0.285 177.441 177.584 0.236 0.000 1.089 168 A CA -0.110 52.082 52.037 0.259 0.000 0.790 168 A CB 0.005 19.197 19.000 0.321 0.000 1.042 168 A HN 0.372 nan 8.150 nan 0.000 0.497 169 V N 1.393 121.418 119.914 0.186 0.000 2.495 169 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 169 V C -0.409 175.687 176.094 0.003 0.000 1.031 169 V CA -0.659 61.698 62.300 0.095 0.000 0.871 169 V CB 1.198 33.046 31.823 0.043 0.000 0.988 169 V HN 0.766 nan 8.190 nan 0.000 0.432 170 L N 4.979 126.151 121.223 -0.085 0.000 2.260 170 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 170 L C 0.218 176.961 176.870 -0.211 0.000 1.057 170 L CA 0.460 55.093 54.840 -0.345 0.000 0.811 170 L CB 0.873 42.734 42.059 -0.329 0.000 1.184 170 L HN 0.757 nan 8.230 nan 0.000 0.429 171 Q N 2.480 122.143 119.800 -0.229 0.000 2.256 171 Q HA 0.253 4.592 4.340 -0.000 0.000 0.232 171 Q C 1.159 177.074 176.000 -0.141 0.000 0.965 171 Q CA -0.224 55.493 55.803 -0.144 0.000 0.908 171 Q CB 1.011 29.677 28.738 -0.120 0.000 1.209 171 Q HN 0.751 nan 8.270 nan 0.000 0.489 172 S N 0.360 116.001 115.700 -0.097 0.000 2.465 172 S HA -0.172 4.298 4.470 -0.000 0.000 0.241 172 S C 1.767 176.306 174.600 -0.101 0.000 1.000 172 S CA 1.367 59.516 58.200 -0.085 0.000 0.964 172 S CB -0.213 62.952 63.200 -0.060 0.000 0.763 172 S HN 0.742 nan 8.310 nan 0.000 0.512 173 S N 0.471 116.102 115.700 -0.115 0.000 2.461 173 S HA 0.290 4.759 4.470 -0.000 0.000 0.228 173 S C 1.695 176.184 174.600 -0.184 0.000 1.005 173 S CA 0.797 58.922 58.200 -0.125 0.000 0.942 173 S CB -0.253 62.883 63.200 -0.105 0.000 0.776 173 S HN 0.778 nan 8.310 nan 0.000 0.514 174 G N 0.535 109.196 108.800 -0.232 0.000 2.195 174 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.224 174 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.224 174 G C -0.080 174.567 174.900 -0.422 0.000 0.990 174 G CA 0.093 44.992 45.100 -0.334 0.000 0.639 174 G HN 0.519 nan 8.290 nan 0.000 0.514 175 L N -0.095 120.944 121.223 -0.308 0.000 2.352 175 L HA 0.761 5.101 4.340 -0.000 0.000 0.269 175 L C 0.488 177.156 176.870 -0.337 0.000 1.034 175 L CA -1.502 53.216 54.840 -0.202 0.000 0.806 175 L CB 0.767 42.765 42.059 -0.101 0.000 1.244 175 L HN 0.051 nan 8.230 nan 0.000 0.447 176 Y N -0.528 119.551 120.300 -0.368 0.000 2.488 176 Y HA 0.567 5.117 4.550 -0.000 0.000 0.325 176 Y C 0.279 175.835 175.900 -0.574 0.000 1.204 176 Y CA -0.559 57.216 58.100 -0.542 0.000 1.229 176 Y CB 1.868 39.827 38.460 -0.835 0.000 1.274 176 Y HN 0.438 nan 8.280 nan 0.000 0.493 177 S N 1.221 116.878 115.700 -0.070 0.000 2.533 177 S HA 0.756 5.225 4.470 -0.000 0.000 0.271 177 S C -1.770 172.950 174.600 0.199 0.000 1.143 177 S CA -0.751 57.510 58.200 0.101 0.000 0.891 177 S CB 1.591 64.830 63.200 0.066 0.000 1.105 177 S HN 0.544 nan 8.310 nan 0.000 0.468 178 L N -0.547 120.833 121.223 0.263 0.000 2.502 178 L HA 1.024 5.364 4.340 -0.000 0.000 0.253 178 L C -0.761 176.215 176.870 0.176 0.000 1.070 178 L CA -0.559 54.416 54.840 0.225 0.000 0.871 178 L CB 1.356 43.581 42.059 0.277 0.000 1.487 178 L HN 0.487 nan 8.230 nan 0.000 0.408 179 S N -0.451 115.354 115.700 0.176 0.000 2.546 179 S HA 0.771 5.241 4.470 -0.000 0.000 0.274 179 S C -1.238 173.529 174.600 0.279 0.000 1.121 179 S CA -0.623 57.676 58.200 0.166 0.000 0.887 179 S CB 1.727 64.961 63.200 0.058 0.000 1.094 179 S HN 0.856 nan 8.310 nan 0.000 0.474 180 S N 2.069 117.951 115.700 0.304 0.000 2.707 180 S HA 0.615 5.085 4.470 -0.000 0.000 0.312 180 S C -0.643 174.265 174.600 0.514 0.000 1.116 180 S CA -0.607 57.849 58.200 0.427 0.000 1.078 180 S CB 0.034 63.469 63.200 0.391 0.000 0.997 180 S HN 0.730 nan 8.310 nan 0.000 0.477 181 V N 3.124 123.270 119.914 0.388 0.000 2.547 181 V HA 0.933 5.053 4.120 -0.000 0.000 0.299 181 V C -0.063 176.044 176.094 0.022 0.000 1.040 181 V CA -0.725 61.696 62.300 0.200 0.000 0.913 181 V CB 1.376 33.295 31.823 0.160 0.000 0.992 181 V HN 0.602 nan 8.190 nan 0.000 0.449 182 V N 3.968 123.712 119.914 -0.284 0.000 2.735 182 V HA 0.831 4.950 4.120 -0.000 0.000 0.310 182 V C 0.109 175.997 176.094 -0.343 0.000 1.061 182 V CA 0.443 62.481 62.300 -0.437 0.000 0.913 182 V CB 2.499 33.721 31.823 -1.002 0.000 1.005 182 V HN 1.362 nan 8.190 nan 0.000 0.428 183 T N 4.153 118.571 114.554 -0.226 0.000 2.771 183 T HA 0.790 5.140 4.350 -0.000 0.000 0.281 183 T C -0.517 174.077 174.700 -0.176 0.000 0.982 183 T CA -0.261 61.735 62.100 -0.173 0.000 0.978 183 T CB 1.131 69.948 68.868 -0.084 0.000 0.930 183 T HN 1.528 nan 8.240 nan 0.000 0.447 184 V N -0.231 119.571 119.914 -0.188 0.000 3.078 184 V HA 0.798 4.917 4.120 -0.000 0.000 0.311 184 V C -3.236 172.819 176.094 -0.066 0.000 1.138 184 V CA -3.350 58.877 62.300 -0.121 0.000 1.007 184 V CB 1.604 33.324 31.823 -0.171 0.000 1.045 184 V HN 0.607 nan 8.190 nan 0.000 0.432 185 P HA 0.227 nan 4.420 nan 0.000 0.265 185 P C 0.762 178.065 177.300 0.006 0.000 1.193 185 P CA 0.344 63.444 63.100 -0.000 0.000 0.765 185 P CB 0.829 32.539 31.700 0.017 0.000 0.823 186 S N 0.965 116.664 115.700 -0.002 0.000 2.469 186 S HA -0.123 4.346 4.470 -0.000 0.000 0.238 186 S C 1.678 176.290 174.600 0.019 0.000 0.998 186 S CA 1.355 59.556 58.200 0.002 0.000 0.957 186 S CB -0.587 62.611 63.200 -0.002 0.000 0.764 186 S HN 0.502 nan 8.310 nan 0.000 0.514 187 S N 2.194 117.907 115.700 0.022 0.000 2.382 187 S HA -0.113 4.356 4.470 -0.000 0.000 0.228 187 S C 2.244 176.868 174.600 0.040 0.000 1.027 187 S CA 1.267 59.483 58.200 0.026 0.000 0.991 187 S CB -0.478 62.735 63.200 0.021 0.000 0.823 187 S HN 0.774 nan 8.310 nan 0.000 0.469 188 S N 1.443 117.180 115.700 0.062 0.000 2.428 188 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 188 S C 0.633 175.305 174.600 0.120 0.000 1.014 188 S CA -0.027 58.229 58.200 0.093 0.000 0.957 188 S CB -0.739 62.548 63.200 0.146 0.000 0.784 188 S HN 0.181 nan 8.310 nan 0.000 0.499 189 L N 2.322 123.617 121.223 0.120 0.000 2.516 189 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 189 L C 1.739 178.659 176.870 0.083 0.000 1.246 189 L CA 1.598 56.511 54.840 0.121 0.000 0.844 189 L CB -0.981 41.119 42.059 0.068 0.000 1.106 189 L HN 0.500 nan 8.230 nan 0.000 0.509 190 G N 0.854 109.704 108.800 0.083 0.000 2.187 190 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 190 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 190 G C 0.671 175.595 174.900 0.041 0.000 1.000 190 G CA 0.758 45.891 45.100 0.055 0.000 0.718 190 G HN 0.732 nan 8.290 nan 0.000 0.519 191 T N -1.767 112.812 114.554 0.041 0.000 3.705 191 T HA 0.157 4.507 4.350 -0.000 0.000 0.267 191 T C 0.585 175.274 174.700 -0.018 0.000 0.954 191 T CA 0.593 62.702 62.100 0.014 0.000 1.149 191 T CB 0.115 68.992 68.868 0.015 0.000 1.118 191 T HN 0.396 nan 8.240 nan 0.000 0.414 192 Q N 3.389 123.171 119.800 -0.031 0.000 2.313 192 Q HA 0.360 4.700 4.340 -0.000 0.000 0.266 192 Q C -0.756 175.069 176.000 -0.291 0.000 0.989 192 Q CA 0.489 56.188 55.803 -0.173 0.000 0.890 192 Q CB 0.439 29.058 28.738 -0.197 0.000 1.200 192 Q HN 0.317 nan 8.270 nan 0.000 0.396 193 T N 4.423 118.779 114.554 -0.331 0.000 2.909 193 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 193 T C -0.947 173.468 174.700 -0.475 0.000 1.005 193 T CA -0.035 61.921 62.100 -0.239 0.000 1.084 193 T CB 0.288 69.094 68.868 -0.104 0.000 0.975 193 T HN 0.422 nan 8.240 nan 0.000 0.509 194 Y N 2.677 123.046 120.300 0.115 0.000 2.331 194 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 194 Y C -0.240 175.822 175.900 0.270 0.000 1.020 194 Y CA -1.494 56.727 58.100 0.203 0.000 1.136 194 Y CB 1.182 39.736 38.460 0.156 0.000 1.157 194 Y HN 0.431 nan 8.280 nan 0.000 0.444 195 I N 1.717 122.536 120.570 0.415 0.000 2.478 195 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 195 I C -0.245 175.914 176.117 0.069 0.000 1.042 195 I CA -1.353 60.081 61.300 0.224 0.000 1.067 195 I CB 0.802 38.860 38.000 0.097 0.000 1.233 195 I HN 0.638 nan 8.210 nan 0.000 0.431 196 c N 3.780 122.224 118.600 -0.259 0.000 2.369 196 c HA 0.679 5.248 4.570 -0.000 0.000 0.358 196 c C 0.007 173.856 174.090 -0.401 0.000 1.274 196 c CA -0.521 55.334 56.329 -0.790 0.000 1.935 196 c CB -0.501 41.209 42.510 -1.333 0.000 2.431 196 c HN 0.834 nan 8.230 nan 0.000 0.545 197 N N 2.254 120.741 118.700 -0.354 0.000 2.444 197 N HA 0.562 5.302 4.740 -0.000 0.000 0.262 197 N C -0.944 174.435 175.510 -0.218 0.000 0.974 197 N CA -0.532 52.391 53.050 -0.210 0.000 0.933 197 N CB 1.621 40.026 38.487 -0.137 0.000 1.137 197 N HN 0.632 nan 8.380 nan 0.000 0.498 198 V N 1.943 121.747 119.914 -0.183 0.000 2.435 198 V HA 0.442 4.561 4.120 -0.000 0.000 0.290 198 V C -0.266 175.752 176.094 -0.126 0.000 1.030 198 V CA -0.736 61.463 62.300 -0.169 0.000 0.881 198 V CB 1.370 33.089 31.823 -0.174 0.000 0.983 198 V HN 0.697 nan 8.190 nan 0.000 0.445 199 N N 2.365 120.995 118.700 -0.117 0.000 2.399 199 N HA 0.298 5.038 4.740 -0.000 0.000 0.284 199 N C -1.149 174.318 175.510 -0.072 0.000 1.025 199 N CA -0.441 52.558 53.050 -0.086 0.000 0.885 199 N CB 1.387 39.823 38.487 -0.085 0.000 1.339 199 N HN 0.860 nan 8.380 nan 0.000 0.487 200 H N 4.253 123.227 119.070 -0.159 0.000 2.541 200 H HA 0.230 4.786 4.556 -0.000 0.000 0.246 200 H C 0.317 175.581 175.328 -0.107 0.000 1.341 200 H CA -0.247 55.698 56.048 -0.171 0.000 1.469 200 H CB 0.688 30.334 29.762 -0.194 0.000 1.472 200 H HN 0.549 nan 8.280 nan 0.000 0.503 201 K N 2.091 122.312 120.400 -0.300 0.000 2.103 201 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 201 K C -1.035 175.381 176.600 -0.307 0.000 1.048 201 K CA 1.089 57.232 56.287 -0.240 0.000 0.930 201 K CB -0.692 31.700 32.500 -0.181 0.000 0.716 201 K HN 0.456 nan 8.250 nan 0.000 0.444 202 P HA -0.161 nan 4.420 nan 0.000 0.218 202 P C 1.003 178.199 177.300 -0.172 0.000 1.146 202 P CA 1.602 64.467 63.100 -0.392 0.000 0.813 202 P CB 0.063 31.440 31.700 -0.539 0.000 0.778 203 S N -3.897 111.741 115.700 -0.103 0.000 2.701 203 S HA 0.185 4.655 4.470 -0.000 0.000 0.242 203 S C 0.359 174.996 174.600 0.061 0.000 1.025 203 S CA -0.476 57.785 58.200 0.102 0.000 1.016 203 S CB -1.140 62.236 63.200 0.294 0.000 0.977 203 S HN 0.091 nan 8.310 nan 0.000 0.546 204 N N 1.088 119.785 118.700 -0.004 0.000 2.738 204 N HA -0.115 4.624 4.740 -0.000 0.000 0.249 204 N C -1.262 174.256 175.510 0.014 0.000 1.047 204 N CA 0.820 53.864 53.050 -0.010 0.000 0.707 204 N CB -1.185 37.297 38.487 -0.008 0.000 0.937 204 N HN 0.439 nan 8.380 nan 0.000 0.545 205 T N 1.207 115.786 114.554 0.041 0.000 2.821 205 T HA 0.287 4.637 4.350 -0.000 0.000 0.307 205 T C 0.015 174.713 174.700 -0.003 0.000 1.034 205 T CA -0.337 61.782 62.100 0.032 0.000 0.953 205 T CB 1.572 70.476 68.868 0.060 0.000 0.968 205 T HN 0.056 nan 8.240 nan 0.000 0.462 206 K N 2.464 122.849 120.400 -0.024 0.000 2.244 206 K HA 0.712 5.032 4.320 -0.000 0.000 0.260 206 K C -1.174 175.395 176.600 -0.051 0.000 0.951 206 K CA -0.795 55.466 56.287 -0.043 0.000 0.826 206 K CB 2.068 34.544 32.500 -0.041 0.000 1.108 206 K HN 0.277 nan 8.250 nan 0.000 0.433 207 V N 3.758 123.629 119.914 -0.072 0.000 2.567 207 V HA 0.155 4.275 4.120 -0.000 0.000 0.298 207 V C -1.024 175.016 176.094 -0.090 0.000 1.047 207 V CA -0.983 61.270 62.300 -0.078 0.000 0.880 207 V CB 1.912 33.678 31.823 -0.095 0.000 1.009 207 V HN 0.768 nan 8.190 nan 0.000 0.429 208 D N 4.367 124.725 120.400 -0.070 0.000 2.175 208 D HA 0.543 5.183 4.640 -0.000 0.000 0.248 208 D C -0.440 175.828 176.300 -0.053 0.000 1.047 208 D CA -0.435 53.523 54.000 -0.070 0.000 0.883 208 D CB 2.841 43.615 40.800 -0.044 0.000 1.180 208 D HN 0.438 nan 8.370 nan 0.000 0.438 209 K N 1.510 121.878 120.400 -0.053 0.000 2.553 209 K HA 0.153 4.473 4.320 -0.000 0.000 0.250 209 K C -1.042 175.584 176.600 0.043 0.000 0.953 209 K CA -0.833 55.448 56.287 -0.010 0.000 0.800 209 K CB 1.938 34.424 32.500 -0.023 0.000 1.243 209 K HN 0.031 nan 8.250 nan 0.000 0.435 210 K N 3.166 123.613 120.400 0.079 0.000 2.174 210 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 210 K C -1.091 175.607 176.600 0.163 0.000 1.015 210 K CA -0.423 55.944 56.287 0.133 0.000 0.933 210 K CB 1.448 34.009 32.500 0.102 0.000 1.025 210 K HN 0.448 nan 8.250 nan 0.000 0.463 211 V N 4.493 124.545 119.914 0.230 0.000 2.384 211 V HA 0.293 4.413 4.120 -0.000 0.000 0.287 211 V C -0.120 176.077 176.094 0.172 0.000 1.020 211 V CA -0.843 61.582 62.300 0.208 0.000 0.850 211 V CB 1.467 33.447 31.823 0.261 0.000 0.987 211 V HN 0.627 nan 8.190 nan 0.000 0.436 212 E N 4.431 124.705 120.200 0.123 0.000 2.179 212 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 212 E C -2.272 174.373 176.600 0.074 0.000 0.945 212 E CA -1.814 54.646 56.400 0.099 0.000 0.792 212 E CB 1.914 31.662 29.700 0.079 0.000 1.125 212 E HN 0.463 nan 8.360 nan 0.000 0.397 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.125 63.100 0.041 0.000 0.800 213 P CB 0.000 31.724 31.700 0.040 0.000 0.726