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 2qm4_1_B DATA FIRST_RESID -1 DATA SEQUENCE SGXEELEQGL LXQPWAWLQL AENSLLAKVF ITKQGYALLV SDLQQVWHEQ DATA SEQUENCE VDTSVVSQRA KELNKRLTAP PAAFLCHLDN LLRPLLKDAA HPSEATFSCD DATA SEQUENCE CVADALILRV RSELSGLPFY WNFHCXLASP SLVSQHLIRP LXGXSLALQC DATA SEQUENCE QVRELATLLH XKDLEIQDYQ EXXXXLIRDR LKTEPFEENS FLEQFXIEKL DATA SEQUENCE PEACSIGDGK PFVXNLQDLY XAVTTQEVQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.632 174.600 0.054 0.000 1.055 -1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 -1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 E N 0.801 121.050 120.200 0.082 0.000 2.072 3 E HA 0.057 4.406 4.350 -0.000 0.000 0.191 3 E C 2.057 178.744 176.600 0.145 0.000 0.985 3 E CA 1.519 57.977 56.400 0.096 0.000 0.801 3 E CB -0.210 29.560 29.700 0.116 0.000 0.750 3 E HN 0.588 nan 8.360 nan 0.000 0.452 4 L N 0.593 121.943 121.223 0.211 0.000 2.141 4 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 4 L C 2.315 179.321 176.870 0.227 0.000 1.094 4 L CA 0.933 55.978 54.840 0.342 0.000 0.763 4 L CB -0.310 41.932 42.059 0.305 0.000 0.908 4 L HN 0.162 nan 8.230 nan 0.000 0.437 5 E N -0.093 120.196 120.200 0.149 0.000 2.076 5 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 5 E C 2.502 179.123 176.600 0.035 0.000 0.979 5 E CA 1.386 57.866 56.400 0.133 0.000 0.807 5 E CB -0.237 29.542 29.700 0.132 0.000 0.761 5 E HN 0.591 nan 8.360 nan 0.000 0.454 6 Q N 0.864 120.645 119.800 -0.030 0.000 2.061 6 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 6 Q C 2.385 178.223 176.000 -0.271 0.000 0.984 6 Q CA 1.985 57.721 55.803 -0.113 0.000 0.846 6 Q CB -1.560 27.129 28.738 -0.081 0.000 0.902 6 Q HN 0.412 nan 8.270 nan 0.000 0.421 7 G N 0.112 108.592 108.800 -0.533 0.000 2.408 7 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 7 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 7 G C 1.640 175.993 174.900 -0.912 0.000 1.150 7 G CA 1.080 45.396 45.100 -1.307 0.000 0.776 7 G HN 0.530 nan 8.290 nan 0.000 0.542 8 L N -0.003 120.988 121.223 -0.386 0.000 2.012 8 L HA 0.139 4.479 4.340 -0.000 0.000 0.210 8 L C 1.587 178.511 176.870 0.090 0.000 1.073 8 L CA 0.716 55.556 54.840 0.001 0.000 0.748 8 L CB -0.669 41.489 42.059 0.165 0.000 0.891 8 L HN 0.205 nan 8.230 nan 0.000 0.431 12 P HA 0.300 nan 4.420 nan 0.000 0.276 12 P C -0.623 176.597 177.300 -0.135 0.000 1.252 12 P CA -0.349 62.795 63.100 0.073 0.000 0.802 12 P CB 0.716 32.451 31.700 0.058 0.000 1.035 13 W N 0.388 121.559 121.300 -0.214 0.000 2.218 13 W HA 0.491 5.150 4.660 -0.000 0.000 0.326 13 W C 0.403 176.867 176.519 -0.091 0.000 1.276 13 W CA 0.180 57.437 57.345 -0.148 0.000 1.210 13 W CB 0.730 30.098 29.460 -0.153 0.000 1.143 13 W HN 0.379 nan 8.180 nan 0.000 0.563 14 A N 3.109 126.088 122.820 0.265 0.000 2.384 14 A HA 0.662 4.981 4.320 -0.000 0.000 0.312 14 A C -2.151 175.590 177.584 0.262 0.000 1.113 14 A CA -0.734 51.413 52.037 0.183 0.000 0.779 14 A CB 0.776 19.819 19.000 0.071 0.000 1.307 14 A HN 0.706 nan 8.150 nan 0.000 0.436 15 W N 1.463 122.785 121.300 0.036 0.000 2.469 15 W HA 0.618 5.278 4.660 -0.000 0.000 0.320 15 W C -1.377 175.126 176.519 -0.028 0.000 1.086 15 W CA -0.513 56.847 57.345 0.024 0.000 1.211 15 W CB 1.525 30.995 29.460 0.016 0.000 1.298 15 W HN 0.552 nan 8.180 nan 0.000 0.525 16 L N 5.747 126.576 121.223 -0.657 0.000 2.376 16 L HA 0.368 4.707 4.340 -0.000 0.000 0.275 16 L C -0.560 175.722 176.870 -0.981 0.000 0.987 16 L CA -0.618 53.831 54.840 -0.651 0.000 0.828 16 L CB 1.558 43.340 42.059 -0.462 0.000 1.249 16 L HN 0.508 nan 8.230 nan 0.000 0.409 17 Q N 3.871 123.185 119.800 -0.810 0.000 2.288 17 Q HA 0.700 5.040 4.340 -0.000 0.000 0.254 17 Q C -1.635 174.185 176.000 -0.301 0.000 0.932 17 Q CA 0.062 55.503 55.803 -0.603 0.000 0.902 17 Q CB 1.001 29.609 28.738 -0.216 0.000 1.203 17 Q HN 0.594 nan 8.270 nan 0.000 0.415 18 L N 1.456 122.556 121.223 -0.206 0.000 2.445 18 L HA 0.797 5.137 4.340 -0.000 0.000 0.262 18 L C 0.644 177.498 176.870 -0.027 0.000 0.974 18 L CA -0.675 54.123 54.840 -0.071 0.000 0.822 18 L CB 1.170 43.197 42.059 -0.054 0.000 1.339 18 L HN 0.578 nan 8.230 nan 0.000 0.409 19 A N 1.454 124.282 122.820 0.013 0.000 1.923 19 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 19 A C 2.154 179.746 177.584 0.013 0.000 1.258 19 A CA 3.427 55.476 52.037 0.021 0.000 0.670 19 A CB -1.270 17.747 19.000 0.028 0.000 0.834 19 A HN 1.070 nan 8.150 nan 0.000 0.470 20 E N -0.764 119.438 120.200 0.003 0.000 2.005 20 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 20 E C 1.357 177.956 176.600 -0.002 0.000 0.987 20 E CA 1.424 57.824 56.400 0.001 0.000 0.814 20 E CB -0.365 29.331 29.700 -0.007 0.000 0.772 20 E HN 0.730 nan 8.360 nan 0.000 0.453 21 N N -1.564 117.121 118.700 -0.026 0.000 3.512 21 N HA 0.521 5.261 4.740 -0.000 0.000 0.360 21 N C -0.731 174.716 175.510 -0.104 0.000 1.593 21 N CA 0.357 53.388 53.050 -0.032 0.000 0.672 21 N CB 1.480 39.953 38.487 -0.024 0.000 2.105 21 N HN 0.498 nan 8.380 nan 0.000 0.645 22 S N -0.678 114.944 115.700 -0.129 0.000 2.618 22 S HA 0.812 5.282 4.470 -0.000 0.000 0.277 22 S C -1.259 173.193 174.600 -0.247 0.000 1.138 22 S CA -0.761 57.240 58.200 -0.331 0.000 0.844 22 S CB 1.507 64.422 63.200 -0.474 0.000 1.127 22 S HN 0.360 nan 8.310 nan 0.000 0.474 23 L N 0.695 121.706 121.223 -0.354 0.000 2.376 23 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 23 L C -1.135 175.659 176.870 -0.126 0.000 1.013 23 L CA -1.029 53.713 54.840 -0.162 0.000 0.822 23 L CB 1.937 43.925 42.059 -0.119 0.000 1.388 23 L HN 0.600 nan 8.230 nan 0.000 0.413 24 L N 1.818 123.065 121.223 0.040 0.000 2.292 24 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 24 L C -0.107 177.004 176.870 0.402 0.000 1.065 24 L CA -0.312 54.640 54.840 0.188 0.000 0.806 24 L CB 1.500 43.575 42.059 0.028 0.000 1.175 24 L HN 0.696 nan 8.230 nan 0.000 0.431 25 A N 4.682 127.756 122.820 0.424 0.000 2.422 25 A HA 0.735 5.055 4.320 -0.000 0.000 0.302 25 A C -1.102 176.498 177.584 0.026 0.000 1.041 25 A CA -0.724 51.451 52.037 0.231 0.000 0.708 25 A CB 1.730 20.716 19.000 -0.023 0.000 1.257 25 A HN 0.703 nan 8.150 nan 0.000 0.414 26 K N 0.617 120.846 120.400 -0.284 0.000 2.426 26 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 26 K C -1.796 174.685 176.600 -0.199 0.000 0.941 26 K CA -0.783 55.288 56.287 -0.360 0.000 0.808 26 K CB 2.405 34.478 32.500 -0.713 0.000 1.265 26 K HN 0.820 nan 8.250 nan 0.000 0.432 27 V N 2.883 122.743 119.914 -0.090 0.000 3.048 27 V HA 0.644 4.763 4.120 -0.000 0.000 0.303 27 V C -2.227 173.960 176.094 0.155 0.000 1.214 27 V CA -0.763 61.536 62.300 -0.001 0.000 0.984 27 V CB 2.056 33.810 31.823 -0.115 0.000 1.054 27 V HN 0.806 nan 8.190 nan 0.000 0.430 28 F N 6.682 126.660 119.950 0.046 0.000 2.612 28 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 28 F C -0.812 175.072 175.800 0.139 0.000 1.167 28 F CA -0.669 57.375 58.000 0.073 0.000 0.970 28 F CB 1.295 40.343 39.000 0.080 0.000 1.234 28 F HN 0.384 nan 8.300 nan 0.000 0.453 29 I N 5.803 126.188 120.570 -0.308 0.000 2.362 29 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 29 I C 0.126 176.029 176.117 -0.356 0.000 0.994 29 I CA -0.350 60.848 61.300 -0.170 0.000 1.158 29 I CB 1.847 39.818 38.000 -0.047 0.000 1.315 29 I HN 0.665 nan 8.210 nan 0.000 0.451 30 T N 1.132 115.552 114.554 -0.223 0.000 2.762 30 T HA 0.509 4.859 4.350 -0.000 0.000 0.272 30 T C 1.015 175.685 174.700 -0.051 0.000 0.982 30 T CA -0.142 61.858 62.100 -0.167 0.000 1.013 30 T CB 1.438 70.225 68.868 -0.136 0.000 1.309 30 T HN 0.458 nan 8.240 nan 0.000 0.572 31 K N -0.424 119.959 120.400 -0.029 0.000 2.365 31 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 31 K C 2.052 178.659 176.600 0.011 0.000 1.045 31 K CA 1.640 57.927 56.287 -0.001 0.000 0.962 31 K CB -1.148 31.353 32.500 0.002 0.000 0.759 31 K HN 0.864 nan 8.250 nan 0.000 0.469 32 Q N -1.548 118.259 119.800 0.013 0.000 2.403 32 Q HA 0.349 4.689 4.340 -0.000 0.000 0.203 32 Q C 0.879 176.888 176.000 0.015 0.000 0.932 32 Q CA 0.346 56.162 55.803 0.021 0.000 0.945 32 Q CB 0.215 28.975 28.738 0.036 0.000 1.045 32 Q HN 0.468 nan 8.270 nan 0.000 0.511 33 G N 0.865 109.673 108.800 0.013 0.000 2.260 33 G HA2 0.078 4.038 3.960 -0.000 0.000 0.250 33 G HA3 0.078 4.038 3.960 -0.000 0.000 0.250 33 G C -1.702 173.239 174.900 0.068 0.000 1.340 33 G CA -0.457 44.628 45.100 -0.025 0.000 1.056 33 G HN 0.432 nan 8.290 nan 0.000 0.471 34 Y N -2.071 118.296 120.300 0.112 0.000 2.638 34 Y HA 0.911 5.461 4.550 -0.000 0.000 0.335 34 Y C -0.323 175.687 175.900 0.184 0.000 1.155 34 Y CA -1.366 56.818 58.100 0.140 0.000 1.046 34 Y CB 1.124 39.676 38.460 0.154 0.000 1.303 34 Y HN 1.905 nan 8.280 nan 0.000 0.460 35 A N 2.129 125.261 122.820 0.521 0.000 2.371 35 A HA 0.799 5.119 4.320 -0.000 0.000 0.311 35 A C -2.184 175.630 177.584 0.384 0.000 1.068 35 A CA -0.721 51.574 52.037 0.430 0.000 0.744 35 A CB 1.539 20.757 19.000 0.364 0.000 1.239 35 A HN 1.060 nan 8.150 nan 0.000 0.435 36 L N 2.443 123.849 121.223 0.306 0.000 2.385 36 L HA 0.720 5.060 4.340 -0.000 0.000 0.273 36 L C -1.559 175.406 176.870 0.159 0.000 0.990 36 L CA -0.356 54.576 54.840 0.153 0.000 0.821 36 L CB 1.518 43.643 42.059 0.111 0.000 1.279 36 L HN 0.673 nan 8.230 nan 0.000 0.412 37 L N 5.669 126.920 121.223 0.047 0.000 2.365 37 L HA 0.743 5.083 4.340 -0.000 0.000 0.273 37 L C -1.234 175.767 176.870 0.219 0.000 1.000 37 L CA -0.826 54.083 54.840 0.114 0.000 0.819 37 L CB 2.181 44.203 42.059 -0.061 0.000 1.284 37 L HN 0.441 nan 8.230 nan 0.000 0.418 38 V N 2.110 122.259 119.914 0.392 0.000 2.760 38 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 38 V C -0.600 175.797 176.094 0.504 0.000 1.077 38 V CA -0.416 62.139 62.300 0.426 0.000 0.910 38 V CB 2.344 34.329 31.823 0.269 0.000 1.008 38 V HN 0.793 nan 8.190 nan 0.000 0.424 39 S N 1.539 117.461 115.700 0.371 0.000 2.540 39 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 39 S C -0.392 174.320 174.600 0.187 0.000 1.123 39 S CA -0.452 57.888 58.200 0.233 0.000 0.907 39 S CB 1.796 64.954 63.200 -0.069 0.000 1.081 39 S HN 0.960 nan 8.310 nan 0.000 0.476 40 D N 3.655 124.207 120.400 0.253 0.000 2.368 40 D HA 0.196 4.835 4.640 -0.000 0.000 0.218 40 D C 1.251 177.581 176.300 0.051 0.000 1.112 40 D CA -0.086 54.008 54.000 0.156 0.000 0.834 40 D CB -0.372 40.569 40.800 0.235 0.000 0.953 40 D HN 0.600 nan 8.370 nan 0.000 0.505 41 L N -1.652 119.555 121.223 -0.026 0.000 4.800 41 L HA -0.335 4.004 4.340 -0.000 0.000 0.400 41 L C 1.499 178.322 176.870 -0.079 0.000 0.857 41 L CA 1.351 56.136 54.840 -0.091 0.000 1.908 41 L CB -1.380 40.631 42.059 -0.081 0.000 1.598 41 L HN 0.311 nan 8.230 nan 0.000 0.593 42 Q N 0.048 119.817 119.800 -0.051 0.000 2.462 42 Q HA 0.200 4.540 4.340 -0.000 0.000 0.224 42 Q C 0.689 176.603 176.000 -0.143 0.000 0.911 42 Q CA 0.765 56.528 55.803 -0.067 0.000 0.925 42 Q CB 0.528 29.256 28.738 -0.018 0.000 1.063 42 Q HN 0.564 nan 8.270 nan 0.000 0.572 43 Q N -0.294 119.371 119.800 -0.225 0.000 2.458 43 Q HA 0.642 4.982 4.340 -0.000 0.000 0.282 43 Q C -1.586 174.081 176.000 -0.555 0.000 1.106 43 Q CA -1.121 54.371 55.803 -0.518 0.000 0.814 43 Q CB 3.059 31.255 28.738 -0.903 0.000 1.425 43 Q HN 0.041 nan 8.270 nan 0.000 0.437 44 V N 0.811 120.375 119.914 -0.583 0.000 2.487 44 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 44 V C -0.970 174.923 176.094 -0.336 0.000 1.028 44 V CA -0.831 61.316 62.300 -0.256 0.000 0.860 44 V CB 1.319 33.099 31.823 -0.072 0.000 0.991 44 V HN 0.621 nan 8.190 nan 0.000 0.427 45 W N 2.854 124.228 121.300 0.125 0.000 2.689 45 W HA 0.566 5.226 4.660 0.000 0.000 0.340 45 W C -0.346 176.295 176.519 0.203 0.000 1.060 45 W CA -0.528 56.901 57.345 0.141 0.000 1.218 45 W CB 1.750 31.274 29.460 0.107 0.000 1.410 45 W HN 0.633 nan 8.180 nan 0.000 0.528 46 H N 1.273 120.529 119.070 0.311 0.000 2.717 46 H HA 0.335 4.891 4.556 -0.000 0.000 0.366 46 H C -1.457 174.020 175.328 0.248 0.000 1.132 46 H CA -0.291 55.889 56.048 0.220 0.000 1.180 46 H CB 2.835 32.684 29.762 0.145 0.000 1.678 46 H HN 0.543 nan 8.280 nan 0.000 0.537 47 E N 3.650 123.678 120.200 -0.287 0.000 2.314 47 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 47 E C -1.619 174.802 176.600 -0.298 0.000 0.884 47 E CA -0.712 55.564 56.400 -0.207 0.000 0.753 47 E CB 2.396 32.238 29.700 0.238 0.000 1.213 47 E HN 0.721 nan 8.360 nan 0.000 0.432 48 Q N 1.787 121.461 119.800 -0.210 0.000 2.375 48 Q HA 0.659 4.999 4.340 -0.000 0.000 0.271 48 Q C -1.078 174.848 176.000 -0.124 0.000 1.074 48 Q CA -1.060 54.701 55.803 -0.071 0.000 0.808 48 Q CB 2.434 31.191 28.738 0.031 0.000 1.327 48 Q HN 0.326 nan 8.270 nan 0.000 0.441 49 V N -0.988 118.747 119.914 -0.299 0.000 2.876 49 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 49 V C -1.218 174.764 176.094 -0.187 0.000 1.085 49 V CA -0.735 61.403 62.300 -0.270 0.000 0.945 49 V CB 1.842 33.436 31.823 -0.382 0.000 1.017 49 V HN 1.010 nan 8.190 nan 0.000 0.428 50 D N 1.589 121.935 120.400 -0.090 0.000 2.564 50 D HA 0.398 5.038 4.640 -0.000 0.000 0.273 50 D C 1.294 177.571 176.300 -0.039 0.000 1.192 50 D CA 0.321 54.292 54.000 -0.048 0.000 1.080 50 D CB 0.552 41.342 40.800 -0.016 0.000 1.160 50 D HN 0.715 nan 8.370 nan 0.000 0.607 51 T N -2.956 111.588 114.554 -0.018 0.000 2.915 51 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 51 T C 1.802 176.494 174.700 -0.014 0.000 1.071 51 T CA 1.258 63.351 62.100 -0.011 0.000 1.132 51 T CB -0.626 68.242 68.868 -0.001 0.000 0.878 51 T HN 0.245 nan 8.240 nan 0.000 0.479 52 S N 1.201 116.892 115.700 -0.014 0.000 2.355 52 S HA -0.039 4.431 4.470 -0.000 0.000 0.222 52 S C 2.262 176.850 174.600 -0.021 0.000 1.031 52 S CA 1.096 59.285 58.200 -0.017 0.000 0.993 52 S CB -0.610 62.581 63.200 -0.016 0.000 0.859 52 S HN 0.386 nan 8.310 nan 0.000 0.453 53 V N 1.759 121.662 119.914 -0.018 0.000 2.261 53 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 53 V C 2.366 178.483 176.094 0.038 0.000 1.047 53 V CA 1.517 63.810 62.300 -0.012 0.000 1.015 53 V CB -0.867 30.944 31.823 -0.021 0.000 0.642 53 V HN 0.322 nan 8.190 nan 0.000 0.446 54 V N -0.055 119.897 119.914 0.063 0.000 2.252 54 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 54 V C 2.713 178.793 176.094 -0.024 0.000 1.056 54 V CA 2.589 64.947 62.300 0.097 0.000 1.022 54 V CB -0.980 30.833 31.823 -0.017 0.000 0.641 54 V HN 0.650 nan 8.190 nan 0.000 0.445 55 S N -1.050 114.622 115.700 -0.047 0.000 2.359 55 S HA -0.324 4.146 4.470 -0.000 0.000 0.224 55 S C 2.126 176.681 174.600 -0.075 0.000 1.035 55 S CA 2.202 60.361 58.200 -0.070 0.000 1.018 55 S CB -0.408 62.767 63.200 -0.041 0.000 0.876 55 S HN 0.641 nan 8.310 nan 0.000 0.448 56 Q N 1.115 120.881 119.800 -0.057 0.000 2.050 56 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 56 Q C 2.409 178.352 176.000 -0.095 0.000 0.980 56 Q CA 1.713 57.474 55.803 -0.070 0.000 0.840 56 Q CB -0.465 28.233 28.738 -0.066 0.000 0.898 56 Q HN 0.662 nan 8.270 nan 0.000 0.424 57 R N -0.520 119.924 120.500 -0.092 0.000 2.090 57 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 57 R C 2.189 178.402 176.300 -0.144 0.000 1.110 57 R CA 1.080 57.080 56.100 -0.167 0.000 0.973 57 R CB -0.190 29.933 30.300 -0.294 0.000 0.869 57 R HN 0.271 nan 8.270 nan 0.000 0.440 58 A N 0.759 123.514 122.820 -0.109 0.000 1.930 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 1.972 179.421 177.584 -0.225 0.000 1.175 58 A CA 1.352 53.169 52.037 -0.367 0.000 0.627 58 A CB -0.198 18.147 19.000 -1.091 0.000 0.815 58 A HN 0.206 nan 8.150 nan 0.000 0.443 59 K N -0.284 120.024 120.400 -0.154 0.000 2.097 59 K HA -0.076 4.243 4.320 -0.000 0.000 0.205 59 K C 2.035 178.591 176.600 -0.073 0.000 1.050 59 K CA 1.422 57.655 56.287 -0.089 0.000 0.938 59 K CB -0.095 32.362 32.500 -0.072 0.000 0.718 59 K HN 0.640 nan 8.250 nan 0.000 0.442 60 E N 0.086 120.230 120.200 -0.093 0.000 2.072 60 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 60 E C 1.589 178.136 176.600 -0.089 0.000 0.985 60 E CA 0.912 57.256 56.400 -0.093 0.000 0.801 60 E CB 0.121 29.750 29.700 -0.119 0.000 0.750 60 E HN 0.231 nan 8.360 nan 0.000 0.452 61 L N 0.004 121.171 121.223 -0.092 0.000 2.418 61 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 61 L C 0.018 176.909 176.870 0.035 0.000 1.125 61 L CA 0.478 55.279 54.840 -0.064 0.000 0.835 61 L CB 0.094 42.116 42.059 -0.062 0.000 0.953 61 L HN 0.017 nan 8.230 nan 0.000 0.454 62 N N -0.810 117.906 118.700 0.027 0.000 2.726 62 N HA 0.109 4.849 4.740 -0.000 0.000 0.253 62 N C 0.261 175.795 175.510 0.041 0.000 1.530 62 N CA -0.189 52.907 53.050 0.077 0.000 0.772 62 N CB 0.813 39.358 38.487 0.096 0.000 1.220 62 N HN -0.118 nan 8.380 nan 0.000 0.508 63 K N 0.328 120.746 120.400 0.029 0.000 2.283 63 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 63 K C 0.556 177.168 176.600 0.020 0.000 1.048 63 K CA 0.786 57.079 56.287 0.011 0.000 0.948 63 K CB 0.250 32.751 32.500 0.001 0.000 0.742 63 K HN 0.249 nan 8.250 nan 0.000 0.458 64 R N 0.978 121.500 120.500 0.036 0.000 2.831 64 R HA 0.210 4.550 4.340 -0.000 0.000 0.337 64 R C -0.574 175.753 176.300 0.045 0.000 1.200 64 R CA -0.217 55.904 56.100 0.035 0.000 1.088 64 R CB -0.189 30.132 30.300 0.034 0.000 1.397 64 R HN 0.006 nan 8.270 nan 0.000 0.581 65 L N -1.010 120.245 121.223 0.053 0.000 2.381 65 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 65 L C 0.798 177.704 176.870 0.061 0.000 0.997 65 L CA 0.031 54.916 54.840 0.075 0.000 0.818 65 L CB 2.452 44.587 42.059 0.127 0.000 1.310 65 L HN -0.055 nan 8.230 nan 0.000 0.416 66 T N 1.790 116.381 114.554 0.063 0.000 2.954 66 T HA 0.474 4.823 4.350 -0.000 0.000 0.252 66 T C 0.563 175.292 174.700 0.048 0.000 0.983 66 T CA 0.563 62.689 62.100 0.044 0.000 0.941 66 T CB 0.093 68.979 68.868 0.030 0.000 1.141 66 T HN 0.719 nan 8.240 nan 0.000 0.500 67 A N 3.203 126.064 122.820 0.070 0.000 2.406 67 A HA 0.595 4.915 4.320 -0.000 0.000 0.243 67 A C -1.836 175.794 177.584 0.076 0.000 1.082 67 A CA -0.956 51.123 52.037 0.070 0.000 0.786 67 A CB -0.255 18.792 19.000 0.078 0.000 1.029 67 A HN 0.441 nan 8.150 nan 0.000 0.495 68 P HA 0.202 nan 4.420 nan 0.000 0.273 68 P C -2.149 175.197 177.300 0.078 0.000 1.250 68 P CA -1.178 61.952 63.100 0.050 0.000 0.793 68 P CB -0.372 31.349 31.700 0.035 0.000 1.011 69 P HA -0.243 nan 4.420 nan 0.000 0.216 69 P C 1.566 178.924 177.300 0.096 0.000 1.157 69 P CA 2.528 65.665 63.100 0.062 0.000 0.880 69 P CB -0.519 31.192 31.700 0.019 0.000 0.791 70 A N -0.196 122.662 122.820 0.063 0.000 1.917 70 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 70 A C 2.333 179.954 177.584 0.061 0.000 1.182 70 A CA 2.485 54.551 52.037 0.050 0.000 0.633 70 A CB -1.623 17.395 19.000 0.030 0.000 0.819 70 A HN 0.241 nan 8.150 nan 0.000 0.448 71 A N -2.049 120.820 122.820 0.081 0.000 1.968 71 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 71 A C 2.001 179.651 177.584 0.110 0.000 1.169 71 A CA 1.345 53.428 52.037 0.076 0.000 0.638 71 A CB -0.558 18.484 19.000 0.071 0.000 0.812 71 A HN 0.568 nan 8.150 nan 0.000 0.446 72 F N 0.399 120.368 119.950 0.032 0.000 2.128 72 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 72 F C 1.898 177.700 175.800 0.004 0.000 1.100 72 F CA 1.456 59.492 58.000 0.060 0.000 1.260 72 F CB -0.161 38.840 39.000 0.001 0.000 1.009 72 F HN 0.114 nan 8.300 nan 0.000 0.476 73 L N -0.945 120.374 121.223 0.160 0.000 2.191 73 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 73 L C 2.726 179.584 176.870 -0.019 0.000 1.103 73 L CA 1.053 55.924 54.840 0.052 0.000 0.769 73 L CB -0.938 41.159 42.059 0.063 0.000 0.908 73 L HN 0.401 nan 8.230 nan 0.000 0.438 74 C N -0.822 118.470 119.300 -0.012 0.000 2.453 74 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 74 C C 2.878 177.820 174.990 -0.080 0.000 1.262 74 C CA 0.868 59.862 59.018 -0.040 0.000 1.718 74 C CB -0.852 26.878 27.740 -0.016 0.000 2.031 74 C HN 0.584 nan 8.230 nan 0.000 0.480 75 H N -0.070 118.862 119.070 -0.231 0.000 2.353 75 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 75 H C 2.260 177.355 175.328 -0.387 0.000 1.090 75 H CA 1.931 57.755 56.048 -0.374 0.000 1.327 75 H CB -0.328 29.083 29.762 -0.584 0.000 1.383 75 H HN 0.466 nan 8.280 nan 0.000 0.508 76 L N 0.531 121.536 121.223 -0.363 0.000 2.043 76 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 76 L C 2.484 179.244 176.870 -0.183 0.000 1.075 76 L CA 1.820 56.504 54.840 -0.261 0.000 0.752 76 L CB -0.427 41.517 42.059 -0.191 0.000 0.891 76 L HN 0.323 nan 8.230 nan 0.000 0.432 77 D N -0.334 119.972 120.400 -0.156 0.000 2.144 77 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 77 D C 1.869 178.084 176.300 -0.142 0.000 0.978 77 D CA 1.014 54.942 54.000 -0.119 0.000 0.833 77 D CB 0.012 40.750 40.800 -0.103 0.000 0.961 77 D HN 0.200 nan 8.370 nan 0.000 0.470 78 N N -0.197 118.379 118.700 -0.206 0.000 2.270 78 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 78 N C 1.951 177.327 175.510 -0.223 0.000 1.016 78 N CA 0.409 53.339 53.050 -0.199 0.000 0.870 78 N CB -0.121 38.248 38.487 -0.197 0.000 0.979 78 N HN 0.328 nan 8.380 nan 0.000 0.431 79 L N -0.268 120.750 121.223 -0.341 0.000 2.109 79 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 79 L C 1.965 178.828 176.870 -0.011 0.000 1.086 79 L CA 0.534 55.249 54.840 -0.207 0.000 0.760 79 L CB -0.213 41.669 42.059 -0.295 0.000 0.910 79 L HN 0.085 nan 8.230 nan 0.000 0.437 80 L N -0.392 120.820 121.223 -0.019 0.000 2.062 80 L HA -0.025 4.315 4.340 -0.000 0.000 0.202 80 L C 2.676 179.519 176.870 -0.045 0.000 1.079 80 L CA 1.485 56.332 54.840 0.012 0.000 0.755 80 L CB -0.534 41.533 42.059 0.015 0.000 0.913 80 L HN -0.013 nan 8.230 nan 0.000 0.445 81 R N -0.123 120.342 120.500 -0.058 0.000 2.091 81 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 81 R C -0.615 175.648 176.300 -0.062 0.000 1.136 81 R CA 1.673 57.738 56.100 -0.059 0.000 0.959 81 R CB -1.684 28.581 30.300 -0.057 0.000 0.856 81 R HN 0.281 nan 8.270 nan 0.000 0.437 82 P HA -0.132 nan 4.420 nan 0.000 0.216 82 P C 1.044 178.310 177.300 -0.056 0.000 1.150 82 P CA 0.845 63.888 63.100 -0.094 0.000 0.837 82 P CB 0.005 31.672 31.700 -0.055 0.000 0.786 83 L N -1.360 119.859 121.223 -0.007 0.000 2.291 83 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 83 L C 1.919 178.767 176.870 -0.037 0.000 1.120 83 L CA 1.564 56.405 54.840 0.000 0.000 0.799 83 L CB -0.872 41.172 42.059 -0.025 0.000 0.925 83 L HN -0.104 nan 8.230 nan 0.000 0.446 84 L N -1.391 119.798 121.223 -0.056 0.000 2.375 84 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 84 L C 2.331 179.191 176.870 -0.016 0.000 1.108 84 L CA 0.439 55.253 54.840 -0.044 0.000 0.830 84 L CB -0.368 41.652 42.059 -0.064 0.000 0.959 84 L HN 0.192 nan 8.230 nan 0.000 0.457 85 K N 0.615 120.995 120.400 -0.034 0.000 2.167 85 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 85 K C 0.308 176.893 176.600 -0.025 0.000 1.052 85 K CA 1.178 57.442 56.287 -0.038 0.000 0.956 85 K CB 0.216 32.672 32.500 -0.074 0.000 0.735 85 K HN 0.378 nan 8.250 nan 0.000 0.451 86 D N -1.193 119.199 120.400 -0.014 0.000 2.891 86 D HA 0.468 5.108 4.640 -0.000 0.000 0.224 86 D C 0.082 176.431 176.300 0.082 0.000 1.321 86 D CA 0.023 54.041 54.000 0.029 0.000 0.929 86 D CB 1.288 nan 40.800 nan 0.000 1.551 86 D HN 0.047 nan 8.370 nan 0.000 0.574 87 A N 0.306 123.192 122.820 0.110 0.000 2.066 87 A HA 0.426 4.746 4.320 -0.000 0.000 0.218 87 A C 2.278 179.940 177.584 0.130 0.000 1.157 87 A CA 2.010 54.136 52.037 0.150 0.000 0.670 87 A CB -0.069 19.089 19.000 0.262 0.000 0.804 87 A HN 1.615 nan 8.150 nan 0.000 0.453 88 A N -1.226 121.661 122.820 0.111 0.000 2.291 88 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 88 A C 0.625 178.281 177.584 0.120 0.000 1.262 88 A CA -0.154 51.940 52.037 0.094 0.000 0.867 88 A CB -0.597 18.442 19.000 0.065 0.000 0.888 88 A HN 0.600 nan 8.150 nan 0.000 0.487 89 H N 1.652 120.736 119.070 0.025 0.000 2.504 89 H HA 0.272 4.828 4.556 -0.000 0.000 0.322 89 H C -2.407 172.932 175.328 0.018 0.000 1.055 89 H CA -1.841 54.217 56.048 0.015 0.000 1.231 89 H CB 1.322 31.089 29.762 0.008 0.000 1.417 89 H HN 0.103 nan 8.280 nan 0.000 0.472 90 P HA -0.086 nan 4.420 nan 0.000 0.253 90 P C -0.286 176.938 177.300 -0.127 0.000 1.170 90 P CA 0.349 63.328 63.100 -0.201 0.000 0.806 90 P CB 0.236 31.790 31.700 -0.243 0.000 0.775 91 S N 2.292 117.981 115.700 -0.018 0.000 2.525 91 S HA 0.128 4.598 4.470 -0.000 0.000 0.278 91 S C 1.143 175.757 174.600 0.022 0.000 1.234 91 S CA -0.609 57.614 58.200 0.038 0.000 1.058 91 S CB 0.550 63.814 63.200 0.107 0.000 0.983 91 S HN 0.275 nan 8.310 nan 0.000 0.495 92 E N 1.936 122.143 120.200 0.012 0.000 2.489 92 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 92 E C 0.418 177.013 176.600 -0.008 0.000 1.057 92 E CA 0.090 56.484 56.400 -0.010 0.000 0.866 92 E CB 0.364 30.045 29.700 -0.031 0.000 0.916 92 E HN 0.558 nan 8.360 nan 0.000 0.500 93 A N 0.529 123.365 122.820 0.027 0.000 2.350 93 A HA 0.643 4.963 4.320 -0.000 0.000 0.318 93 A C -0.199 177.402 177.584 0.028 0.000 1.132 93 A CA -0.453 51.574 52.037 -0.017 0.000 0.811 93 A CB 1.357 20.308 19.000 -0.083 0.000 1.313 93 A HN -0.045 nan 8.150 nan 0.000 0.454 94 T N 0.857 115.362 114.554 -0.082 0.000 2.829 94 T HA 0.647 4.996 4.350 -0.000 0.000 0.280 94 T C -1.201 173.394 174.700 -0.175 0.000 0.999 94 T CA 0.129 62.227 62.100 -0.004 0.000 0.983 94 T CB 0.473 69.348 68.868 0.011 0.000 0.968 94 T HN 0.327 nan 8.240 nan 0.000 0.446 95 F N 1.861 121.836 119.950 0.042 0.000 2.508 95 F HA 0.681 5.208 4.527 -0.000 0.000 0.325 95 F C 0.751 176.558 175.800 0.012 0.000 1.090 95 F CA -0.610 57.413 58.000 0.039 0.000 0.945 95 F CB 2.096 41.100 39.000 0.007 0.000 1.156 95 F HN 0.650 nan 8.300 nan 0.000 0.463 96 S N 1.119 116.917 115.700 0.164 0.000 2.697 96 S HA 0.812 5.282 4.470 -0.000 0.000 0.289 96 S C -1.458 173.172 174.600 0.051 0.000 1.149 96 S CA -0.815 57.433 58.200 0.080 0.000 0.850 96 S CB 1.833 65.054 63.200 0.036 0.000 1.151 96 S HN 0.946 nan 8.310 nan 0.000 0.491 97 C N 1.676 120.969 119.300 -0.011 0.000 2.811 97 C HA 0.808 5.268 4.460 -0.000 0.000 0.352 97 C C -2.256 172.679 174.990 -0.091 0.000 1.098 97 C CA -0.192 58.786 59.018 -0.067 0.000 1.295 97 C CB 0.055 27.738 27.740 -0.095 0.000 1.758 97 C HN 1.160 nan 8.230 nan 0.000 0.488 98 D N 3.423 123.749 120.400 -0.124 0.000 2.732 98 D HA 0.558 5.198 4.640 -0.000 0.000 0.229 98 D C -0.991 175.218 176.300 -0.151 0.000 1.152 98 D CA -0.374 53.558 54.000 -0.114 0.000 0.854 98 D CB 1.032 41.785 40.800 -0.079 0.000 1.590 98 D HN 0.569 nan 8.370 nan 0.000 0.468 99 C N 1.705 120.937 119.300 -0.115 0.000 2.273 99 C HA 0.622 5.082 4.460 -0.000 0.000 0.328 99 C C -0.226 174.743 174.990 -0.034 0.000 1.275 99 C CA -0.570 58.390 59.018 -0.096 0.000 1.704 99 C CB 0.294 28.001 27.740 -0.055 0.000 2.326 99 C HN 0.489 nan 8.230 nan 0.000 0.517 100 V N 5.224 125.127 119.914 -0.019 0.000 2.326 100 V HA 0.626 4.746 4.120 -0.000 0.000 0.281 100 V C 0.819 176.942 176.094 0.048 0.000 1.015 100 V CA 0.843 63.150 62.300 0.012 0.000 0.823 100 V CB 0.405 32.233 31.823 0.008 0.000 1.009 100 V HN 1.338 nan 8.190 nan 0.000 0.436 101 A N 4.930 127.782 122.820 0.054 0.000 5.382 101 A HA -0.276 4.044 4.320 -0.000 0.000 0.307 101 A C 1.244 178.899 177.584 0.119 0.000 1.937 101 A CA 1.498 53.579 52.037 0.073 0.000 0.715 101 A CB -1.519 17.520 19.000 0.065 0.000 1.293 101 A HN 0.667 nan 8.150 nan 0.000 0.374 102 D N 1.150 121.635 120.400 0.140 0.000 2.328 102 D HA 0.481 5.121 4.640 -0.000 0.000 0.226 102 D C 0.542 177.056 176.300 0.357 0.000 1.066 102 D CA 1.185 55.313 54.000 0.214 0.000 0.861 102 D CB -0.276 40.612 40.800 0.147 0.000 0.912 102 D HN 0.938 nan 8.370 nan 0.000 0.521 103 A N 0.343 123.314 122.820 0.252 0.000 2.294 103 A HA 0.675 4.995 4.320 -0.000 0.000 0.330 103 A C -0.693 176.862 177.584 -0.047 0.000 1.133 103 A CA -0.571 51.590 52.037 0.206 0.000 0.836 103 A CB 1.158 20.237 19.000 0.132 0.000 1.190 103 A HN 0.219 nan 8.150 nan 0.000 0.492 104 L N 1.711 122.737 121.223 -0.330 0.000 2.362 104 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 104 L C -1.442 175.231 176.870 -0.329 0.000 0.998 104 L CA -0.558 53.904 54.840 -0.630 0.000 0.820 104 L CB 1.291 42.459 42.059 -1.485 0.000 1.270 104 L HN 0.630 nan 8.230 nan 0.000 0.415 105 I N 5.876 126.274 120.570 -0.286 0.000 2.411 105 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 105 I C -0.887 175.127 176.117 -0.172 0.000 1.012 105 I CA -0.624 60.510 61.300 -0.277 0.000 1.119 105 I CB 1.766 39.532 38.000 -0.390 0.000 1.261 105 I HN 0.400 nan 8.210 nan 0.000 0.448 106 L N 7.924 129.121 121.223 -0.044 0.000 2.281 106 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 106 L C -0.005 176.989 176.870 0.208 0.000 1.074 106 L CA 0.184 55.087 54.840 0.104 0.000 0.817 106 L CB 0.219 42.368 42.059 0.149 0.000 1.168 106 L HN 0.484 nan 8.230 nan 0.000 0.434 107 R N 4.092 124.671 120.500 0.131 0.000 2.474 107 R HA 0.727 5.066 4.340 -0.000 0.000 0.295 107 R C -1.258 175.081 176.300 0.065 0.000 0.980 107 R CA -0.930 55.214 56.100 0.073 0.000 0.934 107 R CB 1.821 32.122 30.300 0.001 0.000 1.101 107 R HN 0.432 nan 8.270 nan 0.000 0.469 108 V N 2.532 122.469 119.914 0.039 0.000 2.604 108 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 108 V C -0.060 176.040 176.094 0.009 0.000 1.043 108 V CA -0.951 61.252 62.300 -0.162 0.000 0.888 108 V CB 1.878 33.695 31.823 -0.010 0.000 0.995 108 V HN 0.664 nan 8.190 nan 0.000 0.429 109 R N 2.288 122.732 120.500 -0.093 0.000 2.476 109 R HA 0.755 5.094 4.340 -0.000 0.000 0.305 109 R C -0.814 175.455 176.300 -0.053 0.000 0.965 109 R CA 0.070 56.165 56.100 -0.009 0.000 0.867 109 R CB 2.033 32.357 30.300 0.041 0.000 1.176 109 R HN 0.870 nan 8.270 nan 0.000 0.447 110 S N 2.197 117.893 115.700 -0.008 0.000 2.840 110 S HA 0.503 4.973 4.470 -0.000 0.000 0.307 110 S C -1.528 173.062 174.600 -0.017 0.000 1.180 110 S CA -0.607 57.596 58.200 0.004 0.000 0.846 110 S CB 1.622 64.828 63.200 0.010 0.000 1.233 110 S HN 0.648 nan 8.310 nan 0.000 0.548 111 E N 0.196 120.386 120.200 -0.017 0.000 2.293 111 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 111 E C -1.884 174.665 176.600 -0.084 0.000 0.879 111 E CA -0.646 55.734 56.400 -0.033 0.000 0.756 111 E CB 2.281 31.956 29.700 -0.042 0.000 1.208 111 E HN 0.303 nan 8.360 nan 0.000 0.428 112 L N 2.536 123.703 121.223 -0.093 0.000 2.441 112 L HA 0.240 4.579 4.340 -0.000 0.000 0.270 112 L C -0.742 176.068 176.870 -0.099 0.000 0.973 112 L CA -0.070 54.649 54.840 -0.202 0.000 0.842 112 L CB 1.443 43.254 42.059 -0.414 0.000 1.239 112 L HN 0.685 nan 8.230 nan 0.000 0.406 113 S N 2.610 118.257 115.700 -0.088 0.000 3.711 113 S HA -0.053 4.417 4.470 -0.000 0.000 0.374 113 S C 1.076 175.658 174.600 -0.030 0.000 0.969 113 S CA 1.290 59.459 58.200 -0.051 0.000 1.198 113 S CB -2.358 60.815 63.200 -0.045 0.000 0.903 113 S HN 2.593 nan 8.310 nan 0.000 0.493 114 G N -0.580 108.203 108.800 -0.028 0.000 2.189 114 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 114 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 114 G C 0.037 174.931 174.900 -0.010 0.000 0.975 114 G CA 0.604 45.694 45.100 -0.017 0.000 0.644 114 G HN 1.199 nan 8.290 nan 0.000 0.537 115 L N 1.565 122.782 121.223 -0.011 0.000 2.334 115 L HA 0.610 4.950 4.340 -0.000 0.000 0.270 115 L C -1.826 175.033 176.870 -0.018 0.000 1.018 115 L CA -2.567 52.273 54.840 0.001 0.000 0.811 115 L CB 1.815 43.885 42.059 0.018 0.000 1.271 115 L HN -0.116 nan 8.230 nan 0.000 0.443 116 P HA 0.146 nan 4.420 nan 0.000 0.278 116 P C -1.305 175.881 177.300 -0.191 0.000 1.238 116 P CA -0.101 62.894 63.100 -0.176 0.000 0.794 116 P CB 0.691 32.246 31.700 -0.243 0.000 0.955 117 F N 3.563 123.258 119.950 -0.425 0.000 2.493 117 F HA 0.520 5.047 4.527 -0.000 0.000 0.329 117 F C -1.511 174.102 175.800 -0.311 0.000 1.126 117 F CA -0.794 57.063 58.000 -0.238 0.000 0.937 117 F CB 1.077 39.995 39.000 -0.136 0.000 1.146 117 F HN 0.177 nan 8.300 nan 0.000 0.442 118 Y N 5.543 125.694 120.300 -0.248 0.000 2.425 118 Y HA 0.415 4.965 4.550 -0.000 0.000 0.344 118 Y C -0.848 175.031 175.900 -0.035 0.000 0.969 118 Y CA -1.285 56.768 58.100 -0.077 0.000 1.052 118 Y CB 1.664 40.093 38.460 -0.052 0.000 1.215 118 Y HN 0.687 nan 8.280 nan 0.000 0.451 119 W N 3.938 125.250 121.300 0.021 0.000 3.032 119 W HA 0.446 5.105 4.660 -0.000 0.000 0.335 119 W C -1.805 174.668 176.519 -0.077 0.000 1.154 119 W CA -0.750 56.573 57.345 -0.037 0.000 1.204 119 W CB 2.315 31.753 29.460 -0.036 0.000 1.416 119 W HN 0.526 nan 8.180 nan 0.000 0.521 120 N N 3.929 122.044 118.700 -0.975 0.000 2.354 120 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 120 N C -1.474 173.534 175.510 -0.835 0.000 1.016 120 N CA -0.417 52.229 53.050 -0.673 0.000 0.871 120 N CB 1.364 39.603 38.487 -0.413 0.000 1.299 120 N HN 0.157 nan 8.380 nan 0.000 0.482 121 F N 1.840 121.696 119.950 -0.157 0.000 2.350 121 F HA 0.222 4.749 4.527 -0.000 0.000 0.365 121 F C 1.049 176.822 175.800 -0.046 0.000 1.122 121 F CA -0.467 57.596 58.000 0.105 0.000 1.139 121 F CB 0.523 39.636 39.000 0.187 0.000 1.220 121 F HN 0.211 nan 8.300 nan 0.000 0.499 122 H N 3.426 122.573 119.070 0.129 0.000 2.594 122 H HA 0.357 4.913 4.556 -0.000 0.000 0.304 122 H C -0.321 175.075 175.328 0.113 0.000 1.068 122 H CA -0.429 55.654 56.048 0.059 0.000 1.308 122 H CB 1.063 30.814 29.762 -0.017 0.000 1.409 122 H HN 0.642 nan 8.280 nan 0.000 0.460 126 A N 1.830 124.659 122.820 0.015 0.000 2.425 126 A HA 0.599 4.918 4.320 -0.000 0.000 0.242 126 A C 0.630 178.217 177.584 0.006 0.000 1.077 126 A CA 0.210 52.284 52.037 0.061 0.000 0.781 126 A CB 0.493 19.528 19.000 0.059 0.000 1.020 126 A HN 0.764 nan 8.150 nan 0.000 0.494 127 S N 1.926 117.627 115.700 0.002 0.000 2.579 127 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 127 S C -1.904 172.694 174.600 -0.004 0.000 1.345 127 S CA -0.596 57.604 58.200 0.000 0.000 1.031 127 S CB 0.219 63.419 63.200 0.000 0.000 0.892 127 S HN 0.482 nan 8.310 nan 0.000 0.529 128 P HA -0.152 nan 4.420 nan 0.000 0.217 128 P C 1.760 179.070 177.300 0.016 0.000 1.151 128 P CA 1.636 64.737 63.100 0.002 0.000 0.849 128 P CB -0.132 31.568 31.700 -0.000 0.000 0.787 129 S N -1.435 114.275 115.700 0.016 0.000 2.402 129 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 129 S C 1.815 176.447 174.600 0.053 0.000 1.021 129 S CA 0.866 59.081 58.200 0.025 0.000 0.974 129 S CB -0.973 62.236 63.200 0.016 0.000 0.800 129 S HN 0.016 nan 8.310 nan 0.000 0.484 130 L N 0.848 122.102 121.223 0.051 0.000 2.131 130 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 130 L C 2.591 179.577 176.870 0.193 0.000 1.087 130 L CA 0.664 55.582 54.840 0.129 0.000 0.767 130 L CB -0.436 41.608 42.059 -0.025 0.000 0.917 130 L HN 0.205 nan 8.230 nan 0.000 0.441 131 V N -0.567 119.411 119.914 0.107 0.000 2.287 131 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 131 V C 2.742 178.910 176.094 0.122 0.000 1.053 131 V CA 2.150 64.515 62.300 0.108 0.000 1.027 131 V CB -0.635 31.207 31.823 0.032 0.000 0.646 131 V HN 0.610 nan 8.190 nan 0.000 0.447 132 S N -0.927 114.825 115.700 0.086 0.000 2.368 132 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 132 S C 2.066 176.717 174.600 0.086 0.000 1.029 132 S CA 2.003 60.245 58.200 0.069 0.000 0.988 132 S CB -0.308 62.915 63.200 0.038 0.000 0.838 132 S HN 0.653 nan 8.310 nan 0.000 0.462 133 Q N -0.785 119.071 119.800 0.094 0.000 2.123 133 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 133 Q C 1.808 177.821 176.000 0.023 0.000 0.966 133 Q CA 1.349 57.166 55.803 0.023 0.000 0.845 133 Q CB -0.088 28.641 28.738 -0.014 0.000 0.907 133 Q HN 0.748 nan 8.270 nan 0.000 0.439 134 H N -1.588 117.591 119.070 0.182 0.000 2.592 134 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 134 H C 1.199 176.842 175.328 0.525 0.000 0.955 134 H CA 0.547 56.803 56.048 0.346 0.000 1.175 134 H CB 0.984 30.961 29.762 0.359 0.000 1.433 134 H HN 0.213 nan 8.280 nan 0.000 0.537 135 L N -1.181 120.294 121.223 0.420 0.000 2.769 135 L HA 0.107 4.447 4.340 -0.000 0.000 0.175 135 L C 1.983 178.950 176.870 0.162 0.000 1.099 135 L CA 0.131 55.148 54.840 0.294 0.000 0.876 135 L CB 0.144 42.287 42.059 0.140 0.000 1.498 135 L HN -0.051 nan 8.230 nan 0.000 0.499 136 I N 0.399 121.029 120.570 0.101 0.000 2.142 136 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 136 I C 2.678 178.829 176.117 0.057 0.000 1.078 136 I CA 1.589 62.920 61.300 0.053 0.000 1.343 136 I CB -0.259 37.759 38.000 0.030 0.000 1.046 136 I HN 0.208 nan 8.210 nan 0.000 0.405 137 R N 0.500 121.034 120.500 0.057 0.000 2.062 137 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 137 R C -0.279 176.047 176.300 0.043 0.000 1.136 137 R CA 1.478 57.599 56.100 0.035 0.000 0.948 137 R CB -1.830 28.478 30.300 0.014 0.000 0.845 137 R HN 0.363 nan 8.270 nan 0.000 0.430 138 P HA -0.154 nan 4.420 nan 0.000 0.215 138 P C 0.807 178.190 177.300 0.138 0.000 1.157 138 P CA 1.216 64.353 63.100 0.062 0.000 0.868 138 P CB -0.100 31.627 31.700 0.046 0.000 0.788 144 L N 2.447 123.685 121.223 0.026 0.000 2.046 144 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 144 L C 2.749 179.629 176.870 0.016 0.000 1.077 144 L CA 1.789 56.640 54.840 0.018 0.000 0.747 144 L CB -0.536 41.532 42.059 0.014 0.000 0.896 144 L HN 0.489 nan 8.230 nan 0.000 0.432 145 A N -0.013 122.819 122.820 0.020 0.000 1.873 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 145 A C 2.254 179.848 177.584 0.016 0.000 1.186 145 A CA 1.396 53.443 52.037 0.016 0.000 0.616 145 A CB -0.726 18.285 19.000 0.019 0.000 0.823 145 A HN 0.348 nan 8.150 nan 0.000 0.442 146 L N -0.861 120.376 121.223 0.023 0.000 2.131 146 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 146 L C 2.805 179.680 176.870 0.009 0.000 1.092 146 L CA 1.504 56.356 54.840 0.019 0.000 0.759 146 L CB -0.361 41.716 42.059 0.030 0.000 0.903 146 L HN 0.470 nan 8.230 nan 0.000 0.435 147 Q N -0.211 119.595 119.800 0.010 0.000 2.084 147 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 147 Q C 2.309 178.313 176.000 0.006 0.000 0.978 147 Q CA 2.089 57.896 55.803 0.007 0.000 0.844 147 Q CB -0.624 28.120 28.738 0.010 0.000 0.898 147 Q HN 0.496 nan 8.270 nan 0.000 0.426 148 C N 0.515 119.818 119.300 0.006 0.000 2.429 148 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 148 C C 2.544 177.533 174.990 -0.003 0.000 1.262 148 C CA 0.968 59.988 59.018 0.003 0.000 1.733 148 C CB -0.951 26.790 27.740 0.002 0.000 2.010 148 C HN 0.609 nan 8.230 nan 0.000 0.483 149 Q N 0.174 119.971 119.800 -0.005 0.000 2.030 149 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 149 Q C 2.370 178.354 176.000 -0.026 0.000 0.986 149 Q CA 1.783 57.577 55.803 -0.014 0.000 0.843 149 Q CB -0.355 28.376 28.738 -0.011 0.000 0.904 149 Q HN 0.589 nan 8.270 nan 0.000 0.420 150 V N 0.924 120.826 119.914 -0.019 0.000 2.287 150 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 150 V C 2.203 178.287 176.094 -0.017 0.000 1.053 150 V CA 2.000 64.285 62.300 -0.024 0.000 1.027 150 V CB -0.537 31.289 31.823 0.005 0.000 0.646 150 V HN 0.299 nan 8.190 nan 0.000 0.447 151 R N -0.527 119.975 120.500 0.002 0.000 2.120 151 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 151 R C 2.361 178.660 176.300 -0.000 0.000 1.123 151 R CA 1.451 57.559 56.100 0.013 0.000 0.975 151 R CB -0.217 30.092 30.300 0.015 0.000 0.866 151 R HN 0.617 nan 8.270 nan 0.000 0.446 152 E N 0.422 120.612 120.200 -0.016 0.000 2.072 152 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 152 E C 2.003 178.574 176.600 -0.048 0.000 0.985 152 E CA 0.909 57.295 56.400 -0.023 0.000 0.801 152 E CB 0.026 29.713 29.700 -0.023 0.000 0.750 152 E HN 0.302 nan 8.360 nan 0.000 0.452 153 L N 0.436 121.610 121.223 -0.081 0.000 2.093 153 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 153 L C 2.581 179.318 176.870 -0.222 0.000 1.085 153 L CA 0.815 55.566 54.840 -0.149 0.000 0.755 153 L CB -0.443 41.512 42.059 -0.175 0.000 0.904 153 L HN 0.120 nan 8.230 nan 0.000 0.435 154 A N -0.253 122.471 122.820 -0.160 0.000 1.902 154 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 154 A C 2.377 179.987 177.584 0.042 0.000 1.181 154 A CA 2.382 54.387 52.037 -0.053 0.000 0.623 154 A CB -0.919 18.184 19.000 0.173 0.000 0.818 154 A HN 0.356 nan 8.150 nan 0.000 0.443 155 T N -0.040 114.533 114.554 0.033 0.000 2.746 155 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 155 T C 1.814 176.547 174.700 0.055 0.000 1.039 155 T CA 1.529 63.669 62.100 0.067 0.000 1.142 155 T CB -0.311 68.581 68.868 0.039 0.000 0.866 155 T HN 0.301 nan 8.240 nan 0.000 0.444 156 L N 0.759 121.972 121.223 -0.016 0.000 2.056 156 L HA 0.145 4.484 4.340 -0.000 0.000 0.207 156 L C 2.121 178.959 176.870 -0.053 0.000 1.078 156 L CA 1.448 56.265 54.840 -0.038 0.000 0.749 156 L CB -0.796 41.223 42.059 -0.066 0.000 0.901 156 L HN 0.219 nan 8.230 nan 0.000 0.433 157 L N -0.954 120.197 121.223 -0.120 0.000 2.042 157 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 157 L C 1.459 178.353 176.870 0.041 0.000 1.076 157 L CA 0.943 55.691 54.840 -0.154 0.000 0.749 157 L CB -0.596 41.137 42.059 -0.542 0.000 0.893 157 L HN 0.400 nan 8.230 nan 0.000 0.432 161 D N 1.633 122.013 120.400 -0.033 0.000 2.123 161 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 161 D C 1.705 177.964 176.300 -0.068 0.000 0.992 161 D CA 1.206 55.194 54.000 -0.020 0.000 0.833 161 D CB 0.126 40.943 40.800 0.028 0.000 0.954 161 D HN -0.008 nan 8.370 nan 0.000 0.455 162 L N 1.335 122.457 121.223 -0.168 0.000 2.079 162 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 162 L C 2.197 179.003 176.870 -0.106 0.000 1.081 162 L CA 1.469 56.216 54.840 -0.156 0.000 0.752 162 L CB -0.752 41.178 42.059 -0.214 0.000 0.896 162 L HN 0.098 nan 8.230 nan 0.000 0.433 163 E N -0.822 119.323 120.200 -0.091 0.000 2.072 163 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 163 E C 2.366 178.939 176.600 -0.045 0.000 0.982 163 E CA 0.926 57.256 56.400 -0.116 0.000 0.803 163 E CB -0.109 29.554 29.700 -0.061 0.000 0.755 163 E HN 0.418 nan 8.360 nan 0.000 0.453 164 I N 1.845 122.473 120.570 0.096 0.000 2.127 164 I HA -0.348 3.821 4.170 -0.000 0.000 0.241 164 I C 2.900 179.091 176.117 0.123 0.000 1.075 164 I CA 1.654 63.072 61.300 0.198 0.000 1.334 164 I CB -0.297 37.775 38.000 0.119 0.000 1.040 164 I HN 0.156 nan 8.210 nan 0.000 0.405 165 Q N 0.261 120.085 119.800 0.040 0.000 2.291 165 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 165 Q C 1.356 177.355 176.000 -0.001 0.000 0.976 165 Q CA 1.718 57.535 55.803 0.022 0.000 0.875 165 Q CB -0.212 28.528 28.738 0.004 0.000 0.927 165 Q HN 0.427 nan 8.270 nan 0.000 0.450 166 D N -0.133 120.234 120.400 -0.054 0.000 2.183 166 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 166 D C 1.219 177.463 176.300 -0.093 0.000 0.969 166 D CA 0.795 54.728 54.000 -0.112 0.000 0.842 166 D CB -0.135 40.537 40.800 -0.213 0.000 0.957 166 D HN 0.355 nan 8.370 nan 0.000 0.484 167 Y N 1.362 121.655 120.300 -0.012 0.000 2.421 167 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 167 Y C 1.029 176.926 175.900 -0.006 0.000 1.136 167 Y CA 0.761 58.855 58.100 -0.009 0.000 1.255 167 Y CB -0.240 38.214 38.460 -0.009 0.000 0.991 167 Y HN -0.002 nan 8.280 nan 0.000 0.552 168 Q N 1.350 121.232 119.800 0.138 0.000 3.027 168 Q HA 0.289 4.629 4.340 -0.000 0.000 0.260 168 Q C 0.448 176.476 176.000 0.046 0.000 1.379 168 Q CA 0.050 55.900 55.803 0.078 0.000 1.038 168 Q CB -0.148 28.626 28.738 0.060 0.000 1.578 168 Q HN 0.485 nan 8.270 nan 0.000 0.571 175 I N 0.601 121.172 120.570 0.001 0.000 3.264 175 I HA 0.639 4.809 4.170 -0.000 0.000 0.309 175 I C 0.907 177.021 176.117 -0.005 0.000 1.099 175 I CA -1.272 60.023 61.300 -0.008 0.000 0.989 175 I CB 2.385 40.371 38.000 -0.024 0.000 1.250 175 I HN 0.801 nan 8.210 nan 0.000 0.478 176 R N 1.520 122.015 120.500 -0.008 0.000 2.494 176 R HA -0.062 4.278 4.340 -0.000 0.000 0.291 176 R C 0.389 176.688 176.300 -0.001 0.000 0.953 176 R CA -0.115 55.982 56.100 -0.005 0.000 1.098 176 R CB -0.680 29.616 30.300 -0.007 0.000 0.911 176 R HN 0.542 nan 8.270 nan 0.000 0.407 177 D N 1.889 122.290 120.400 0.003 0.000 2.219 177 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 177 D C 2.032 178.337 176.300 0.008 0.000 0.970 177 D CA 1.483 55.487 54.000 0.007 0.000 0.851 177 D CB -0.018 40.788 40.800 0.009 0.000 0.943 177 D HN 0.476 nan 8.370 nan 0.000 0.488 178 R N 0.352 120.855 120.500 0.006 0.000 2.307 178 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 178 R C 2.172 178.475 176.300 0.006 0.000 1.000 178 R CA 0.202 56.306 56.100 0.007 0.000 1.023 178 R CB -1.727 28.576 30.300 0.005 0.000 0.908 178 R HN 0.306 nan 8.270 nan 0.000 0.473 179 L N 0.032 121.255 121.223 0.001 0.000 2.607 179 L HA 0.348 4.688 4.340 -0.000 0.000 0.228 179 L C 0.372 177.242 176.870 0.000 0.000 1.123 179 L CA 0.073 54.911 54.840 -0.003 0.000 0.890 179 L CB -0.105 41.946 42.059 -0.013 0.000 1.103 179 L HN 0.130 nan 8.230 nan 0.000 0.468 180 K N 1.595 122.000 120.400 0.008 0.000 2.227 180 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 180 K C 0.388 177.003 176.600 0.025 0.000 1.041 180 K CA -0.287 56.010 56.287 0.016 0.000 0.905 180 K CB 1.245 33.757 32.500 0.020 0.000 1.068 180 K HN 0.014 nan 8.250 nan 0.000 0.470 181 T N -0.279 114.294 114.554 0.032 0.000 2.849 181 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 181 T C 0.242 174.977 174.700 0.057 0.000 1.004 181 T CA -0.946 61.181 62.100 0.044 0.000 1.021 181 T CB 0.950 69.846 68.868 0.046 0.000 1.013 181 T HN 0.382 nan 8.240 nan 0.000 0.527 182 E N 2.223 122.466 120.200 0.071 0.000 2.360 182 E HA 0.210 4.560 4.350 -0.000 0.000 0.269 182 E C -2.134 174.529 176.600 0.105 0.000 1.022 182 E CA -1.472 54.976 56.400 0.079 0.000 0.887 182 E CB 0.173 29.922 29.700 0.082 0.000 0.990 182 E HN 0.512 nan 8.360 nan 0.000 0.426 183 P HA -0.057 nan 4.420 nan 0.000 0.267 183 P C -0.660 176.741 177.300 0.168 0.000 1.200 183 P CA 0.057 63.233 63.100 0.126 0.000 0.772 183 P CB 0.231 31.988 31.700 0.096 0.000 0.855 184 F N 2.832 122.819 119.950 0.060 0.000 2.427 184 F HA 0.215 4.742 4.527 -0.000 0.000 0.352 184 F C 0.298 176.131 175.800 0.056 0.000 1.100 184 F CA -0.031 57.997 58.000 0.046 0.000 1.191 184 F CB 0.616 39.622 39.000 0.010 0.000 1.128 184 F HN 0.245 nan 8.300 nan 0.000 0.533 185 E N 6.300 126.057 120.200 -0.738 0.000 2.216 185 E HA 0.081 4.431 4.350 -0.000 0.000 0.260 185 E C 0.290 176.347 176.600 -0.906 0.000 0.880 185 E CA -0.304 55.730 56.400 -0.611 0.000 0.765 185 E CB 1.571 31.118 29.700 -0.254 0.000 1.174 185 E HN 0.804 nan 8.360 nan 0.000 0.417 186 E N 2.708 122.460 120.200 -0.746 0.000 2.051 186 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 186 E C 0.922 177.472 176.600 -0.083 0.000 0.991 186 E CA 0.876 57.043 56.400 -0.388 0.000 0.799 186 E CB 0.010 29.672 29.700 -0.063 0.000 0.748 186 E HN 0.255 nan 8.360 nan 0.000 0.449 187 N N 1.185 119.831 118.700 -0.091 0.000 2.120 187 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 187 N C 2.056 177.553 175.510 -0.020 0.000 1.024 187 N CA 1.728 54.759 53.050 -0.032 0.000 0.852 187 N CB -0.453 38.010 38.487 -0.040 0.000 1.003 187 N HN 0.291 nan 8.380 nan 0.000 0.424 188 S N 0.191 115.863 115.700 -0.048 0.000 2.383 188 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 188 S C 1.903 176.520 174.600 0.029 0.000 1.026 188 S CA 0.437 58.624 58.200 -0.022 0.000 0.981 188 S CB -0.494 62.683 63.200 -0.038 0.000 0.818 188 S HN 0.311 nan 8.310 nan 0.000 0.472 189 F N 2.270 122.160 119.950 -0.100 0.000 2.069 189 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 189 F C 1.906 177.766 175.800 0.100 0.000 1.113 189 F CA 1.784 59.803 58.000 0.032 0.000 1.214 189 F CB -0.568 38.488 39.000 0.094 0.000 0.978 189 F HN 0.207 nan 8.300 nan 0.000 0.474 190 L N 0.061 121.261 121.223 -0.040 0.000 2.012 190 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 190 L C 2.484 179.316 176.870 -0.064 0.000 1.073 190 L CA 1.953 56.731 54.840 -0.103 0.000 0.748 190 L CB -0.847 41.227 42.059 0.025 0.000 0.891 190 L HN 0.224 nan 8.230 nan 0.000 0.431 191 E N -0.432 119.748 120.200 -0.034 0.000 2.058 191 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 191 E C 2.198 178.777 176.600 -0.034 0.000 0.997 191 E CA 1.308 57.695 56.400 -0.021 0.000 0.801 191 E CB -0.102 29.588 29.700 -0.016 0.000 0.746 191 E HN 0.438 nan 8.360 nan 0.000 0.450 192 Q N -0.129 119.640 119.800 -0.052 0.000 2.096 192 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 192 Q C 0.830 176.778 176.000 -0.087 0.000 0.982 192 Q CA 0.729 56.498 55.803 -0.057 0.000 0.850 192 Q CB -0.082 28.639 28.738 -0.029 0.000 0.901 192 Q HN 0.098 nan 8.270 nan 0.000 0.422 196 E N 1.398 121.498 120.200 -0.166 0.000 2.190 196 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 196 E C 1.433 177.864 176.600 -0.282 0.000 0.978 196 E CA 0.695 56.985 56.400 -0.183 0.000 0.839 196 E CB 0.491 30.106 29.700 -0.141 0.000 0.787 196 E HN 0.223 nan 8.360 nan 0.000 0.473 197 K N 0.213 120.305 120.400 -0.513 0.000 2.329 197 K HA 0.101 4.420 4.320 -0.000 0.000 0.198 197 K C 2.070 178.263 176.600 -0.678 0.000 1.085 197 K CA 0.026 55.869 56.287 -0.740 0.000 0.961 197 K CB -0.275 31.413 32.500 -1.353 0.000 0.971 197 K HN 0.026 nan 8.250 nan 0.000 0.502 198 L N 2.813 123.649 121.223 -0.645 0.000 2.021 198 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 198 L C -1.104 175.695 176.870 -0.119 0.000 1.074 198 L CA 2.053 56.752 54.840 -0.235 0.000 0.760 198 L CB -1.186 40.851 42.059 -0.035 0.000 0.889 198 L HN 0.053 nan 8.230 nan 0.000 0.433 199 P HA -0.195 nan 4.420 nan 0.000 0.215 199 P C 1.287 178.550 177.300 -0.062 0.000 1.157 199 P CA 1.768 64.824 63.100 -0.073 0.000 0.874 199 P CB 0.002 31.657 31.700 -0.075 0.000 0.790 200 E N -1.068 119.080 120.200 -0.086 0.000 2.158 200 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 200 E C 2.063 178.642 176.600 -0.035 0.000 0.982 200 E CA 0.705 57.069 56.400 -0.059 0.000 0.823 200 E CB -0.397 29.264 29.700 -0.065 0.000 0.766 200 E HN 0.096 nan 8.360 nan 0.000 0.468 201 A N 0.759 123.553 122.820 -0.045 0.000 2.067 201 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 201 A C 2.331 179.958 177.584 0.073 0.000 1.158 201 A CA 1.345 53.407 52.037 0.041 0.000 0.661 201 A CB -0.653 18.416 19.000 0.115 0.000 0.801 201 A HN 0.562 nan 8.150 nan 0.000 0.452 202 C N -0.748 118.578 119.300 0.043 0.000 2.926 202 C HA 0.381 4.841 4.460 -0.000 0.000 0.272 202 C C 1.357 176.357 174.990 0.018 0.000 1.249 202 C CA 0.021 59.066 59.018 0.044 0.000 1.691 202 C CB -1.612 26.154 27.740 0.042 0.000 1.983 202 C HN 0.566 nan 8.230 nan 0.000 0.615 203 S N 2.162 117.866 115.700 0.007 0.000 2.525 203 S HA 0.290 4.759 4.470 -0.000 0.000 0.285 203 S C 0.867 175.469 174.600 0.004 0.000 1.283 203 S CA 0.054 58.253 58.200 -0.001 0.000 1.072 203 S CB 0.041 63.237 63.200 -0.006 0.000 0.867 203 S HN 0.789 nan 8.310 nan 0.000 0.492 204 I N 0.671 121.238 120.570 -0.004 0.000 3.226 204 I HA 0.328 4.498 4.170 -0.000 0.000 0.277 204 I C 1.346 177.469 176.117 0.010 0.000 1.243 204 I CA 0.175 61.472 61.300 -0.004 0.000 1.459 204 I CB -1.362 36.611 38.000 -0.044 0.000 1.093 204 I HN 0.871 nan 8.210 nan 0.000 0.453 205 G N 3.756 112.562 108.800 0.010 0.000 2.651 205 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.315 205 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.315 205 G C 0.320 175.252 174.900 0.054 0.000 1.258 205 G CA 1.018 46.133 45.100 0.024 0.000 1.002 205 G HN 0.719 nan 8.290 nan 0.000 0.551 206 D N 1.159 121.617 120.400 0.096 0.000 2.325 206 D HA 0.398 5.038 4.640 -0.000 0.000 0.225 206 D C 1.726 178.181 176.300 0.258 0.000 1.096 206 D CA 1.086 55.207 54.000 0.201 0.000 0.844 206 D CB -0.287 40.724 40.800 0.351 0.000 0.925 206 D HN 2.120 nan 8.370 nan 0.000 0.513 207 G N 0.775 109.665 108.800 0.149 0.000 2.176 207 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.253 207 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.253 207 G C 1.037 176.061 174.900 0.207 0.000 0.979 207 G CA 0.418 45.622 45.100 0.173 0.000 0.641 207 G HN 0.449 nan 8.290 nan 0.000 0.530 208 K N 0.887 121.307 120.400 0.034 0.000 2.026 208 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 208 K C 0.327 176.862 176.600 -0.109 0.000 1.048 208 K CA 1.558 57.698 56.287 -0.245 0.000 0.929 208 K CB -0.413 31.658 32.500 -0.715 0.000 0.713 208 K HN 0.436 nan 8.250 nan 0.000 0.439 209 P HA -0.204 nan 4.420 nan 0.000 0.215 209 P C 1.373 178.710 177.300 0.062 0.000 1.153 209 P CA 1.175 64.273 63.100 -0.004 0.000 0.853 209 P CB -0.204 31.506 31.700 0.018 0.000 0.788 210 F N 1.223 121.154 119.950 -0.032 0.000 2.126 210 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 210 F C 1.104 176.904 175.800 -0.000 0.000 1.096 210 F CA 0.837 58.825 58.000 -0.020 0.000 1.255 210 F CB -0.928 38.041 39.000 -0.052 0.000 0.997 210 F HN -0.315 nan 8.300 nan 0.000 0.479 214 L N 1.371 122.540 121.223 -0.090 0.000 2.808 214 L HA 0.295 4.635 4.340 -0.000 0.000 0.246 214 L C 1.331 178.160 176.870 -0.068 0.000 1.153 214 L CA 0.138 54.947 54.840 -0.052 0.000 0.956 214 L CB 0.390 42.473 42.059 0.040 0.000 1.270 214 L HN -0.093 nan 8.230 nan 0.000 0.528 215 Q N 0.115 119.848 119.800 -0.113 0.000 2.187 215 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 215 Q C 1.264 177.312 176.000 0.081 0.000 0.957 215 Q CA 1.071 56.852 55.803 -0.038 0.000 0.857 215 Q CB 0.100 28.782 28.738 -0.094 0.000 0.929 215 Q HN 0.396 nan 8.270 nan 0.000 0.453 216 D N 0.683 121.106 120.400 0.039 0.000 2.104 216 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 216 D C 1.981 178.314 176.300 0.054 0.000 0.994 216 D CA 0.706 54.730 54.000 0.040 0.000 0.830 216 D CB -0.135 40.676 40.800 0.019 0.000 0.959 216 D HN 0.120 nan 8.370 nan 0.000 0.452 217 L N -0.092 121.169 121.223 0.064 0.000 2.046 217 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 217 L C 1.095 178.030 176.870 0.108 0.000 1.077 217 L CA 1.115 55.998 54.840 0.072 0.000 0.747 217 L CB -0.738 41.367 42.059 0.077 0.000 0.896 217 L HN 0.029 nan 8.230 nan 0.000 0.432 221 V N 1.705 121.557 119.914 -0.103 0.000 2.346 221 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 221 V C 3.014 179.009 176.094 -0.166 0.000 1.037 221 V CA 2.896 65.129 62.300 -0.112 0.000 1.029 221 V CB -0.927 30.850 31.823 -0.077 0.000 0.663 221 V HN 0.830 nan 8.190 nan 0.000 0.454 222 T N -2.231 112.151 114.554 -0.286 0.000 2.684 222 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 222 T C 1.839 176.428 174.700 -0.185 0.000 1.036 222 T CA 2.207 64.135 62.100 -0.286 0.000 1.148 222 T CB -0.977 67.632 68.868 -0.430 0.000 0.863 222 T HN 0.424 nan 8.240 nan 0.000 0.436 223 T N 1.784 116.246 114.554 -0.154 0.000 2.653 223 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 223 T C 2.034 176.684 174.700 -0.084 0.000 1.035 223 T CA 1.938 63.976 62.100 -0.104 0.000 1.154 223 T CB -0.585 68.236 68.868 -0.078 0.000 0.862 223 T HN 0.487 nan 8.240 nan 0.000 0.441 224 Q N 1.178 120.930 119.800 -0.079 0.000 2.050 224 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 224 Q C 2.066 178.030 176.000 -0.060 0.000 0.980 224 Q CA 1.833 57.600 55.803 -0.060 0.000 0.840 224 Q CB -0.296 28.411 28.738 -0.051 0.000 0.898 224 Q HN 0.647 nan 8.270 nan 0.000 0.424 225 E N -0.514 119.641 120.200 -0.074 0.000 2.106 225 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 225 E C 1.992 178.554 176.600 -0.065 0.000 0.984 225 E CA 1.355 57.715 56.400 -0.067 0.000 0.806 225 E CB -0.322 29.332 29.700 -0.076 0.000 0.750 225 E HN 0.451 nan 8.360 nan 0.000 0.458 226 V N 0.322 120.189 119.914 -0.078 0.000 2.439 226 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 226 V C 1.122 177.186 176.094 -0.049 0.000 1.074 226 V CA 1.638 63.896 62.300 -0.070 0.000 1.076 226 V CB -0.700 31.075 31.823 -0.080 0.000 0.664 226 V HN 0.226 nan 8.190 nan 0.000 0.461 227 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 227 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 227 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 227 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481