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 2c26_1_A DATA FIRST_RESID 2 DATA SEQUENCE PENQAPKAIF TFSPEDPVTD ENVVFNASNS IDEDGTIAYY VWDFGDGYEG DATA SEQUENCE TSTTPTITYK YKNPGTYKVK LIVTDNQGAS SSFTATIKVT SATGDNSKFN DATA SEQUENCE FEDGTLGGFT TSGTNATGVV VNTTEKAFKG ERGLKWTVTS EGEGTAELKL DATA SEQUENCE DGGTIVVPGT TMTFRIWIPS GAPIAAIQPY IMPHTPDWSE VLWNSTWKGY DATA SEQUENCE TMVKTDDWNE ITLTLPEDVD PTWPQQMGIQ VQTIDEGEFT IYVDAIDWLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 E N -0.418 119.780 120.200 -0.004 0.000 2.597 3 E HA 0.033 4.380 4.350 -0.004 0.000 0.256 3 E C -0.044 176.554 176.600 -0.003 0.000 1.120 3 E CA -0.157 56.241 56.400 -0.003 0.000 1.824 3 E CB -0.160 29.539 29.700 -0.003 0.000 3.035 3 E HN 0.390 nan 8.360 nan 0.000 1.045 4 N N 1.906 120.604 118.700 -0.004 0.000 2.492 4 N HA -0.033 4.705 4.740 -0.004 0.000 0.262 4 N C -0.816 174.690 175.510 -0.006 0.000 1.202 4 N CA 0.365 53.412 53.050 -0.005 0.000 0.926 4 N CB 0.962 39.445 38.487 -0.006 0.000 1.078 4 N HN 0.192 nan 8.380 nan 0.000 0.454 5 Q N 2.307 122.103 119.800 -0.006 0.000 2.256 5 Q HA 0.515 4.853 4.340 -0.004 0.000 0.254 5 Q C -0.715 175.280 176.000 -0.008 0.000 0.916 5 Q CA -0.993 54.807 55.803 -0.005 0.000 0.932 5 Q CB 0.871 29.607 28.738 -0.004 0.000 1.207 5 Q HN 0.768 nan 8.270 nan 0.000 0.426 6 A N 5.680 128.495 122.820 -0.008 0.000 2.445 6 A HA 0.414 4.732 4.320 -0.004 0.000 0.242 6 A C -2.204 175.373 177.584 -0.012 0.000 1.075 6 A CA -1.085 50.945 52.037 -0.012 0.000 0.777 6 A CB -0.150 18.844 19.000 -0.010 0.000 1.013 6 A HN 0.649 nan 8.150 nan 0.000 0.493 7 P HA 0.140 nan 4.420 nan 0.000 0.274 7 P C -0.751 176.543 177.300 -0.010 0.000 1.237 7 P CA -0.425 62.661 63.100 -0.023 0.000 0.793 7 P CB 0.566 32.237 31.700 -0.048 0.000 0.977 8 K N 1.213 121.610 120.400 -0.005 0.000 2.312 8 K HA 0.465 4.783 4.320 -0.004 0.000 0.287 8 K C -0.749 175.853 176.600 0.002 0.000 1.062 8 K CA -0.461 55.828 56.287 0.003 0.000 0.934 8 K CB 0.126 32.627 32.500 0.001 0.000 1.027 8 K HN 0.515 nan 8.250 nan 0.000 0.478 9 A N 5.684 128.514 122.820 0.017 0.000 2.303 9 A HA 0.690 5.008 4.320 -0.004 0.000 0.320 9 A C -1.009 176.549 177.584 -0.043 0.000 1.192 9 A CA -0.819 51.235 52.037 0.029 0.000 0.821 9 A CB 0.498 19.538 19.000 0.068 0.000 1.188 9 A HN 0.880 nan 8.150 nan 0.000 0.492 10 I N 2.068 122.551 120.570 -0.146 0.000 2.882 10 I HA 0.706 4.874 4.170 -0.004 0.000 0.298 10 I C -1.869 174.143 176.117 -0.174 0.000 1.462 10 I CA -0.803 60.118 61.300 -0.632 0.000 1.000 10 I CB 1.852 39.475 38.000 -0.628 0.000 1.340 10 I HN 0.825 nan 8.210 nan 0.000 0.462 11 F N 2.997 122.754 119.950 -0.322 0.000 2.645 11 F HA 0.886 5.411 4.527 -0.004 0.000 0.310 11 F C -0.864 175.035 175.800 0.164 0.000 1.102 11 F CA -0.403 57.672 58.000 0.125 0.000 0.952 11 F CB 1.392 40.705 39.000 0.521 0.000 1.326 11 F HN 0.480 nan 8.300 nan 0.000 0.456 12 T N -0.375 114.405 114.554 0.376 0.000 2.926 12 T HA 0.868 5.216 4.350 -0.004 0.000 0.289 12 T C -1.030 173.967 174.700 0.495 0.000 1.054 12 T CA -0.673 61.560 62.100 0.222 0.000 1.015 12 T CB 2.138 71.015 68.868 0.015 0.000 1.167 12 T HN 1.085 nan 8.240 nan 0.000 0.526 13 F N -1.783 118.319 119.950 0.253 0.000 2.650 13 F HA 0.891 5.416 4.527 -0.004 0.000 0.320 13 F C -0.637 175.141 175.800 -0.036 0.000 1.091 13 F CA -1.228 56.799 58.000 0.044 0.000 0.962 13 F CB 1.709 40.632 39.000 -0.127 0.000 1.363 13 F HN 0.778 nan 8.300 nan 0.000 0.482 14 S N 1.876 117.652 115.700 0.127 0.000 2.562 14 S HA 0.633 5.101 4.470 -0.004 0.000 0.274 14 S C -3.162 171.457 174.600 0.032 0.000 1.160 14 S CA -1.097 57.136 58.200 0.054 0.000 0.933 14 S CB 1.848 65.047 63.200 -0.001 0.000 1.100 14 S HN 0.622 nan 8.310 nan 0.000 0.468 15 P HA 0.349 nan 4.420 nan 0.000 0.276 15 P C 0.261 177.681 177.300 0.201 0.000 1.244 15 P CA -0.263 62.886 63.100 0.081 0.000 0.801 15 P CB 0.634 32.364 31.700 0.051 0.000 1.006 16 E N 0.731 121.015 120.200 0.140 0.000 2.208 16 E HA -0.094 4.253 4.350 -0.004 0.000 0.193 16 E C 0.273 177.045 176.600 0.287 0.000 0.988 16 E CA 1.210 57.740 56.400 0.218 0.000 0.828 16 E CB -0.309 29.407 29.700 0.027 0.000 0.763 16 E HN 0.589 nan 8.360 nan 0.000 0.478 17 D N 0.995 121.493 120.400 0.165 0.000 2.683 17 D HA 0.172 4.810 4.640 -0.004 0.000 0.309 17 D C -2.391 173.963 176.300 0.090 0.000 1.238 17 D CA -1.933 52.139 54.000 0.121 0.000 0.936 17 D CB 0.594 41.441 40.800 0.078 0.000 1.001 17 D HN -0.092 nan 8.370 nan 0.000 0.505 18 P HA 0.151 nan 4.420 nan 0.000 0.274 18 P C 0.381 177.711 177.300 0.050 0.000 1.237 18 P CA -0.456 62.683 63.100 0.066 0.000 0.793 18 P CB 1.638 33.383 31.700 0.074 0.000 0.977 19 V N -1.530 118.403 119.914 0.032 0.000 3.096 19 V HA 0.565 4.682 4.120 -0.004 0.000 0.319 19 V C 0.525 176.639 176.094 0.033 0.000 1.082 19 V CA -0.793 61.520 62.300 0.023 0.000 1.022 19 V CB 0.374 32.197 31.823 -0.000 0.000 1.103 19 V HN 0.721 nan 8.190 nan 0.000 0.455 20 T N -0.517 114.057 114.554 0.033 0.000 2.946 20 T HA 0.142 4.489 4.350 -0.004 0.000 0.311 20 T C 0.300 174.998 174.700 -0.005 0.000 1.063 20 T CA 0.658 62.780 62.100 0.036 0.000 1.139 20 T CB -0.013 68.875 68.868 0.034 0.000 0.994 20 T HN 1.073 nan 8.240 nan 0.000 0.547 21 D N -1.032 119.349 120.400 -0.032 0.000 3.039 21 D HA -0.168 4.469 4.640 -0.004 0.000 0.222 21 D C 0.106 176.355 176.300 -0.086 0.000 1.179 21 D CA 1.461 55.410 54.000 -0.085 0.000 0.880 21 D CB -0.985 39.769 40.800 -0.077 0.000 1.115 21 D HN 0.952 nan 8.370 nan 0.000 0.416 22 E N 0.486 120.652 120.200 -0.057 0.000 2.216 22 E HA 0.184 4.532 4.350 -0.004 0.000 0.279 22 E C -0.023 176.530 176.600 -0.079 0.000 0.997 22 E CA -0.702 55.665 56.400 -0.055 0.000 0.817 22 E CB 0.619 30.304 29.700 -0.024 0.000 1.096 22 E HN -0.070 nan 8.360 nan 0.000 0.393 23 N N 2.421 121.063 118.700 -0.095 0.000 2.447 23 N HA 0.044 4.782 4.740 -0.004 0.000 0.263 23 N C -1.058 174.395 175.510 -0.094 0.000 1.226 23 N CA 0.206 53.188 53.050 -0.114 0.000 0.906 23 N CB 1.014 39.440 38.487 -0.102 0.000 1.060 23 N HN 0.173 nan 8.380 nan 0.000 0.468 24 V N 2.789 122.631 119.914 -0.119 0.000 2.448 24 V HA 0.311 4.428 4.120 -0.004 0.000 0.295 24 V C 0.112 176.044 176.094 -0.270 0.000 1.025 24 V CA -0.877 61.303 62.300 -0.201 0.000 0.859 24 V CB 1.991 33.643 31.823 -0.285 0.000 0.988 24 V HN 0.255 nan 8.190 nan 0.000 0.431 25 V N 5.582 125.347 119.914 -0.248 0.000 2.350 25 V HA 0.444 4.562 4.120 -0.004 0.000 0.276 25 V C -0.433 175.524 176.094 -0.228 0.000 1.028 25 V CA -0.317 61.881 62.300 -0.171 0.000 0.860 25 V CB 0.877 32.655 31.823 -0.074 0.000 0.990 25 V HN 0.642 nan 8.190 nan 0.000 0.453 26 F N 3.757 123.665 119.950 -0.069 0.000 2.404 26 F HA 0.465 4.990 4.527 -0.004 0.000 0.345 26 F C 0.679 176.469 175.800 -0.015 0.000 1.110 26 F CA -0.280 57.688 58.000 -0.054 0.000 1.130 26 F CB 1.007 39.653 39.000 -0.590 0.000 1.129 26 F HN 0.399 nan 8.300 nan 0.000 0.500 27 N N 2.225 121.173 118.700 0.414 0.000 2.573 27 N HA 0.378 5.115 4.740 -0.004 0.000 0.262 27 N C -0.474 175.293 175.510 0.428 0.000 1.029 27 N CA -0.191 53.045 53.050 0.310 0.000 0.882 27 N CB 1.695 40.291 38.487 0.182 0.000 1.204 27 N HN 0.690 nan 8.380 nan 0.000 0.519 28 A N 2.088 125.165 122.820 0.429 0.000 2.462 28 A HA 0.087 4.405 4.320 -0.004 0.000 0.261 28 A C 1.483 179.191 177.584 0.207 0.000 1.323 28 A CA 0.098 52.359 52.037 0.373 0.000 0.913 28 A CB -0.419 18.807 19.000 0.377 0.000 1.028 28 A HN 0.635 nan 8.150 nan 0.000 0.511 29 S N -0.365 115.419 115.700 0.140 0.000 2.474 29 S HA -0.140 4.328 4.470 -0.004 0.000 0.235 29 S C 1.097 175.753 174.600 0.093 0.000 0.997 29 S CA 1.318 59.576 58.200 0.096 0.000 0.949 29 S CB -0.691 62.547 63.200 0.062 0.000 0.766 29 S HN 0.724 nan 8.310 nan 0.000 0.517 30 N N 1.123 119.871 118.700 0.079 0.000 2.398 30 N HA 0.140 4.877 4.740 -0.004 0.000 0.188 30 N C -0.347 175.189 175.510 0.043 0.000 1.122 30 N CA -0.090 52.986 53.050 0.042 0.000 0.866 30 N CB 0.158 38.646 38.487 0.002 0.000 0.970 30 N HN 0.219 nan 8.380 nan 0.000 0.462 31 S N 1.024 116.778 115.700 0.091 0.000 2.572 31 S HA 0.308 4.776 4.470 -0.004 0.000 0.279 31 S C -0.096 174.556 174.600 0.086 0.000 1.341 31 S CA -0.064 58.191 58.200 0.092 0.000 1.043 31 S CB 1.085 64.391 63.200 0.177 0.000 0.887 31 S HN 0.218 nan 8.310 nan 0.000 0.516 32 I N 1.299 121.893 120.570 0.040 0.000 2.785 32 I HA 0.288 4.456 4.170 -0.004 0.000 0.293 32 I C -2.159 173.958 176.117 0.001 0.000 1.446 32 I CA -0.580 60.737 61.300 0.027 0.000 1.028 32 I CB 2.208 40.224 38.000 0.027 0.000 1.349 32 I HN 0.492 nan 8.210 nan 0.000 0.438 33 D N 5.415 125.810 120.400 -0.008 0.000 2.329 33 D HA 0.255 4.892 4.640 -0.004 0.000 0.232 33 D C 0.712 177.009 176.300 -0.005 0.000 1.088 33 D CA -0.112 53.880 54.000 -0.014 0.000 0.835 33 D CB 1.315 42.098 40.800 -0.027 0.000 1.078 33 D HN 0.412 nan 8.370 nan 0.000 0.495 34 E N 2.332 122.530 120.200 -0.003 0.000 2.150 34 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 34 E C 0.538 177.138 176.600 -0.000 0.000 0.985 34 E CA 0.885 57.285 56.400 0.001 0.000 0.814 34 E CB 0.165 29.866 29.700 0.001 0.000 0.752 34 E HN 0.664 nan 8.360 nan 0.000 0.466 35 D N -0.965 119.433 120.400 -0.003 0.000 2.535 35 D HA 0.227 4.865 4.640 -0.004 0.000 0.229 35 D C 0.775 177.072 176.300 -0.004 0.000 1.238 35 D CA 0.005 54.004 54.000 -0.003 0.000 0.824 35 D CB 0.441 41.239 40.800 -0.003 0.000 1.045 35 D HN 0.072 nan 8.370 nan 0.000 0.500 36 G N -0.337 108.459 108.800 -0.006 0.000 2.635 36 G HA2 0.520 4.478 3.960 -0.004 0.000 0.194 36 G HA3 0.520 4.478 3.960 -0.004 0.000 0.194 36 G C -1.126 173.767 174.900 -0.011 0.000 1.198 36 G CA -0.016 45.079 45.100 -0.009 0.000 0.972 36 G HN 0.374 nan 8.290 nan 0.000 0.520 37 T N -1.679 112.864 114.554 -0.019 0.000 2.901 37 T HA 0.719 5.066 4.350 -0.004 0.000 0.293 37 T C -0.456 174.213 174.700 -0.053 0.000 1.084 37 T CA -0.636 61.449 62.100 -0.025 0.000 1.008 37 T CB 1.795 70.651 68.868 -0.020 0.000 1.170 37 T HN 0.521 nan 8.240 nan 0.000 0.509 38 I N 1.958 122.482 120.570 -0.076 0.000 2.416 38 I HA 0.436 4.604 4.170 -0.004 0.000 0.288 38 I C 1.284 177.291 176.117 -0.184 0.000 1.051 38 I CA -0.601 60.594 61.300 -0.175 0.000 1.375 38 I CB 1.320 39.127 38.000 -0.321 0.000 1.407 38 I HN 0.983 nan 8.210 nan 0.000 0.516 39 A N 6.182 128.894 122.820 -0.181 0.000 2.014 39 A HA 0.198 4.516 4.320 -0.004 0.000 0.210 39 A C 0.164 177.471 177.584 -0.463 0.000 1.188 39 A CA 0.767 52.656 52.037 -0.247 0.000 0.731 39 A CB 0.269 19.200 19.000 -0.117 0.000 0.858 39 A HN 0.623 nan 8.150 nan 0.000 0.464 40 Y N -1.697 118.472 120.300 -0.217 0.000 2.421 40 Y HA 0.531 5.079 4.550 -0.003 0.000 0.339 40 Y C -1.374 174.308 175.900 -0.363 0.000 0.996 40 Y CA -0.893 57.101 58.100 -0.177 0.000 1.046 40 Y CB 1.405 39.797 38.460 -0.113 0.000 1.226 40 Y HN 0.168 nan 8.280 nan 0.000 0.445 41 Y N 2.428 122.759 120.300 0.053 0.000 2.417 41 Y HA 0.556 5.104 4.550 -0.004 0.000 0.336 41 Y C -0.426 175.357 175.900 -0.194 0.000 0.961 41 Y CA -1.052 56.965 58.100 -0.138 0.000 1.215 41 Y CB 1.040 39.473 38.460 -0.044 0.000 1.120 41 Y HN 0.245 nan 8.280 nan 0.000 0.499 42 V N 3.342 123.118 119.914 -0.230 0.000 2.398 42 V HA 0.316 4.434 4.120 -0.004 0.000 0.286 42 V C -0.891 174.937 176.094 -0.443 0.000 1.026 42 V CA -1.176 61.007 62.300 -0.195 0.000 0.868 42 V CB 0.765 32.509 31.823 -0.132 0.000 0.982 42 V HN 0.662 nan 8.190 nan 0.000 0.443 43 W N 2.478 123.593 121.300 -0.308 0.000 2.532 43 W HA 0.535 5.193 4.660 -0.004 0.000 0.321 43 W C -0.226 175.808 176.519 -0.810 0.000 1.037 43 W CA -0.457 56.479 57.345 -0.683 0.000 1.220 43 W CB 1.304 30.149 29.460 -1.025 0.000 1.361 43 W HN 0.440 nan 8.180 nan 0.000 0.468 44 D N 2.661 122.756 120.400 -0.508 0.000 2.381 44 D HA 0.197 4.835 4.640 -0.004 0.000 0.235 44 D C -0.150 175.869 176.300 -0.469 0.000 1.068 44 D CA -0.527 53.237 54.000 -0.394 0.000 0.832 44 D CB 0.905 41.602 40.800 -0.173 0.000 1.101 44 D HN 0.234 nan 8.370 nan 0.000 0.515 45 F N 1.682 121.519 119.950 -0.187 0.000 2.811 45 F HA 0.218 4.743 4.527 -0.004 0.000 0.301 45 F C 2.221 178.070 175.800 0.082 0.000 1.151 45 F CA 0.393 58.246 58.000 -0.246 0.000 1.412 45 F CB 0.140 38.658 39.000 -0.802 0.000 1.113 45 F HN 0.673 nan 8.300 nan 0.000 0.579 46 G N 0.658 109.591 108.800 0.222 0.000 2.179 46 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.260 46 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.260 46 G C 0.767 175.916 174.900 0.416 0.000 0.977 46 G CA 0.708 45.985 45.100 0.295 0.000 0.641 46 G HN 0.471 nan 8.290 nan 0.000 0.533 47 D N -0.889 119.760 120.400 0.416 0.000 2.433 47 D HA 0.419 5.057 4.640 -0.004 0.000 0.211 47 D C 1.654 178.086 176.300 0.220 0.000 1.114 47 D CA 0.819 55.084 54.000 0.443 0.000 0.837 47 D CB -0.217 40.895 40.800 0.520 0.000 0.984 47 D HN 1.524 nan 8.370 nan 0.000 0.505 48 G N -0.600 108.254 108.800 0.090 0.000 2.255 48 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.196 48 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.196 48 G C -0.428 174.292 174.900 -0.300 0.000 0.998 48 G CA -0.402 44.607 45.100 -0.151 0.000 0.656 48 G HN 0.272 nan 8.290 nan 0.000 0.490 49 Y N 1.398 121.770 120.300 0.120 0.000 2.420 49 Y HA 0.721 5.269 4.550 -0.003 0.000 0.334 49 Y C 0.547 176.519 175.900 0.120 0.000 1.094 49 Y CA -0.736 57.438 58.100 0.124 0.000 1.126 49 Y CB 1.444 40.002 38.460 0.163 0.000 1.217 49 Y HN 0.173 nan 8.280 nan 0.000 0.462 50 E N 0.583 120.938 120.200 0.258 0.000 2.393 50 E HA 0.783 5.131 4.350 -0.004 0.000 0.273 50 E C -0.692 176.025 176.600 0.194 0.000 0.918 50 E CA -1.083 55.388 56.400 0.118 0.000 0.773 50 E CB 2.937 32.647 29.700 0.015 0.000 1.275 50 E HN 0.812 nan 8.360 nan 0.000 0.451 51 G N 0.083 108.980 108.800 0.160 0.000 2.606 51 G HA2 0.560 4.518 3.960 -0.004 0.000 0.300 51 G HA3 0.560 4.518 3.960 -0.004 0.000 0.300 51 G C -1.125 173.919 174.900 0.241 0.000 1.360 51 G CA -0.441 44.787 45.100 0.212 0.000 0.783 51 G HN 0.483 nan 8.290 nan 0.000 0.484 52 T N -2.084 112.626 114.554 0.260 0.000 2.924 52 T HA 0.795 5.142 4.350 -0.004 0.000 0.291 52 T C -0.021 174.881 174.700 0.335 0.000 1.045 52 T CA -0.065 62.230 62.100 0.326 0.000 1.015 52 T CB 1.616 70.647 68.868 0.272 0.000 1.103 52 T HN 1.510 nan 8.240 nan 0.000 0.496 53 S N -0.083 115.865 115.700 0.413 0.000 2.532 53 S HA 0.516 4.984 4.470 -0.004 0.000 0.301 53 S C 1.067 175.818 174.600 0.252 0.000 1.083 53 S CA -0.240 58.134 58.200 0.289 0.000 1.025 53 S CB 1.384 64.757 63.200 0.289 0.000 1.056 53 S HN 1.037 nan 8.310 nan 0.000 0.494 54 T N -1.505 113.137 114.554 0.148 0.000 3.067 54 T HA 0.175 4.523 4.350 -0.004 0.000 0.257 54 T C 1.010 175.779 174.700 0.114 0.000 1.105 54 T CA 0.811 62.983 62.100 0.120 0.000 1.104 54 T CB -0.620 68.288 68.868 0.066 0.000 0.925 54 T HN 0.930 nan 8.240 nan 0.000 0.498 55 T N -1.272 113.311 114.554 0.049 0.000 2.905 55 T HA 0.547 4.894 4.350 -0.004 0.000 0.283 55 T C -2.501 172.005 174.700 -0.323 0.000 1.031 55 T CA -1.968 60.108 62.100 -0.041 0.000 1.002 55 T CB 1.549 70.402 68.868 -0.025 0.000 1.200 55 T HN -0.258 nan 8.240 nan 0.000 0.560 56 P HA 0.123 nan 4.420 nan 0.000 0.234 56 P C 0.450 177.667 177.300 -0.138 0.000 1.167 56 P CA 0.584 63.287 63.100 -0.661 0.000 0.763 56 P CB -0.264 31.272 31.700 -0.273 0.000 0.835 57 T N -2.527 111.986 114.554 -0.069 0.000 2.912 57 T HA 0.711 5.059 4.350 -0.004 0.000 0.288 57 T C -0.631 174.021 174.700 -0.080 0.000 1.030 57 T CA -0.960 61.128 62.100 -0.020 0.000 1.020 57 T CB 1.753 70.612 68.868 -0.014 0.000 1.056 57 T HN -0.132 nan 8.240 nan 0.000 0.480 58 I N 1.189 121.647 120.570 -0.187 0.000 2.775 58 I HA 0.533 4.701 4.170 -0.004 0.000 0.295 58 I C -0.821 175.234 176.117 -0.102 0.000 1.287 58 I CA -0.498 60.673 61.300 -0.215 0.000 1.029 58 I CB 2.434 40.121 38.000 -0.522 0.000 1.282 58 I HN 1.005 nan 8.210 nan 0.000 0.426 59 T N 4.574 119.089 114.554 -0.064 0.000 2.888 59 T HA 0.634 4.982 4.350 -0.004 0.000 0.284 59 T C -1.504 173.163 174.700 -0.054 0.000 1.017 59 T CA -0.096 61.979 62.100 -0.042 0.000 1.022 59 T CB 1.281 70.100 68.868 -0.081 0.000 1.013 59 T HN 0.495 nan 8.240 nan 0.000 0.465 60 Y N 1.406 121.556 120.300 -0.251 0.000 2.597 60 Y HA 0.631 5.178 4.550 -0.004 0.000 0.340 60 Y C -1.105 174.540 175.900 -0.424 0.000 1.097 60 Y CA -1.049 56.749 58.100 -0.504 0.000 1.037 60 Y CB 1.968 39.870 38.460 -0.931 0.000 1.305 60 Y HN 0.762 nan 8.280 nan 0.000 0.463 61 K N 3.087 122.780 120.400 -1.180 0.000 2.427 61 K HA 0.453 4.771 4.320 -0.004 0.000 0.252 61 K C -2.135 173.877 176.600 -0.979 0.000 0.931 61 K CA -0.778 55.047 56.287 -0.771 0.000 0.793 61 K CB 2.062 34.228 32.500 -0.555 0.000 1.211 61 K HN 0.528 nan 8.250 nan 0.000 0.426 62 Y N 2.274 122.366 120.300 -0.346 0.000 2.328 62 Y HA 0.154 4.701 4.550 -0.004 0.000 0.337 62 Y C 1.229 177.041 175.900 -0.147 0.000 0.966 62 Y CA -0.553 57.392 58.100 -0.258 0.000 1.136 62 Y CB 1.545 39.854 38.460 -0.253 0.000 1.170 62 Y HN 0.544 nan 8.280 nan 0.000 0.470 63 K N 0.618 121.028 120.400 0.017 0.000 2.305 63 K HA 0.087 4.405 4.320 -0.004 0.000 0.199 63 K C -0.608 176.041 176.600 0.082 0.000 1.047 63 K CA 0.674 56.971 56.287 0.016 0.000 0.976 63 K CB 0.080 32.567 32.500 -0.022 0.000 0.765 63 K HN 0.565 nan 8.250 nan 0.000 0.474 64 N N 2.468 121.268 118.700 0.167 0.000 2.405 64 N HA 0.285 5.023 4.740 -0.004 0.000 0.299 64 N C -2.758 172.886 175.510 0.225 0.000 1.075 64 N CA -2.150 51.006 53.050 0.177 0.000 0.884 64 N CB 1.592 40.200 38.487 0.201 0.000 1.194 64 N HN -0.004 nan 8.380 nan 0.000 0.491 65 P HA 0.297 nan 4.420 nan 0.000 0.272 65 P C 0.023 177.349 177.300 0.043 0.000 1.240 65 P CA 0.025 63.181 63.100 0.094 0.000 0.791 65 P CB 0.853 32.569 31.700 0.027 0.000 0.978 66 G N -0.553 108.223 108.800 -0.040 0.000 2.368 66 G HA2 0.240 4.198 3.960 -0.004 0.000 0.302 66 G HA3 0.240 4.198 3.960 -0.004 0.000 0.302 66 G C -1.638 173.056 174.900 -0.342 0.000 1.329 66 G CA -0.654 44.282 45.100 -0.273 0.000 0.935 66 G HN 0.492 nan 8.290 nan 0.000 0.590 67 T N 1.104 115.398 114.554 -0.433 0.000 2.772 67 T HA 0.633 4.980 4.350 -0.004 0.000 0.288 67 T C -1.152 173.292 174.700 -0.427 0.000 0.994 67 T CA 0.055 61.988 62.100 -0.277 0.000 0.951 67 T CB 0.581 69.371 68.868 -0.130 0.000 0.933 67 T HN 0.388 nan 8.240 nan 0.000 0.447 68 Y N 1.713 121.954 120.300 -0.098 0.000 2.409 68 Y HA 0.448 4.996 4.550 -0.003 0.000 0.339 68 Y C 0.686 176.600 175.900 0.023 0.000 1.033 68 Y CA -1.189 56.880 58.100 -0.053 0.000 1.094 68 Y CB 1.344 39.714 38.460 -0.151 0.000 1.210 68 Y HN 0.350 nan 8.280 nan 0.000 0.456 69 K N 2.553 123.067 120.400 0.190 0.000 2.285 69 K HA 0.444 4.762 4.320 -0.004 0.000 0.286 69 K C -1.141 175.570 176.600 0.187 0.000 1.072 69 K CA -0.448 55.934 56.287 0.158 0.000 0.913 69 K CB 0.901 33.457 32.500 0.092 0.000 1.067 69 K HN 0.341 nan 8.250 nan 0.000 0.479 70 V N 4.293 124.349 119.914 0.237 0.000 2.350 70 V HA 0.211 4.329 4.120 -0.004 0.000 0.276 70 V C -0.050 176.180 176.094 0.227 0.000 1.028 70 V CA -0.678 61.725 62.300 0.172 0.000 0.860 70 V CB 1.015 32.928 31.823 0.151 0.000 0.990 70 V HN 0.629 nan 8.190 nan 0.000 0.453 71 K N 4.772 125.191 120.400 0.032 0.000 2.274 71 K HA 0.614 4.932 4.320 -0.004 0.000 0.262 71 K C -1.255 175.274 176.600 -0.118 0.000 0.961 71 K CA -0.760 55.553 56.287 0.044 0.000 0.833 71 K CB 1.624 34.114 32.500 -0.016 0.000 1.102 71 K HN 0.555 nan 8.250 nan 0.000 0.436 72 L N 6.199 127.393 121.223 -0.049 0.000 2.295 72 L HA 0.498 4.835 4.340 -0.004 0.000 0.285 72 L C -1.206 175.543 176.870 -0.202 0.000 1.035 72 L CA -0.220 54.381 54.840 -0.398 0.000 0.806 72 L CB 1.029 42.794 42.059 -0.491 0.000 1.214 72 L HN 0.605 nan 8.230 nan 0.000 0.426 73 I N 5.659 126.059 120.570 -0.283 0.000 2.378 73 I HA 0.403 4.571 4.170 -0.004 0.000 0.291 73 I C -0.746 175.244 176.117 -0.212 0.000 0.992 73 I CA -0.870 60.324 61.300 -0.177 0.000 1.154 73 I CB 1.888 39.802 38.000 -0.144 0.000 1.315 73 I HN 0.283 nan 8.210 nan 0.000 0.448 74 V N 5.243 125.061 119.914 -0.161 0.000 2.398 74 V HA 0.424 4.542 4.120 -0.004 0.000 0.286 74 V C 0.020 176.026 176.094 -0.146 0.000 1.026 74 V CA -0.238 61.937 62.300 -0.208 0.000 0.868 74 V CB 1.807 33.525 31.823 -0.175 0.000 0.982 74 V HN 0.740 nan 8.190 nan 0.000 0.443 75 T N 3.993 118.466 114.554 -0.135 0.000 2.824 75 T HA 0.435 4.782 4.350 -0.004 0.000 0.282 75 T C -0.473 174.199 174.700 -0.046 0.000 0.993 75 T CA -0.675 61.392 62.100 -0.055 0.000 0.967 75 T CB 1.414 70.281 68.868 -0.002 0.000 0.960 75 T HN 0.886 nan 8.240 nan 0.000 0.441 76 D N 1.453 121.830 120.400 -0.038 0.000 2.478 76 D HA 0.087 4.725 4.640 -0.004 0.000 0.269 76 D C 1.272 177.569 176.300 -0.005 0.000 1.232 76 D CA -0.791 53.186 54.000 -0.039 0.000 1.059 76 D CB 0.459 41.237 40.800 -0.036 0.000 1.104 76 D HN 0.415 nan 8.370 nan 0.000 0.566 77 N N -0.645 118.047 118.700 -0.015 0.000 2.573 77 N HA -0.206 4.532 4.740 -0.004 0.000 0.187 77 N C 0.571 176.086 175.510 0.009 0.000 1.107 77 N CA 0.831 53.880 53.050 -0.003 0.000 0.918 77 N CB -0.194 38.285 38.487 -0.013 0.000 0.966 77 N HN 0.564 nan 8.380 nan 0.000 0.448 78 Q N -1.022 118.781 119.800 0.005 0.000 2.194 78 Q HA 0.266 4.603 4.340 -0.004 0.000 0.214 78 Q C 0.319 176.321 176.000 0.003 0.000 0.838 78 Q CA 0.172 55.978 55.803 0.004 0.000 0.972 78 Q CB 0.846 29.583 28.738 -0.002 0.000 1.131 78 Q HN 0.516 nan 8.270 nan 0.000 0.498 79 G N 0.693 109.498 108.800 0.008 0.000 2.176 79 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.253 79 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.253 79 G C 0.224 175.112 174.900 -0.020 0.000 0.979 79 G CA 0.007 45.105 45.100 -0.004 0.000 0.641 79 G HN 0.482 nan 8.290 nan 0.000 0.530 80 A N 0.147 122.956 122.820 -0.018 0.000 2.363 80 A HA 0.816 5.133 4.320 -0.004 0.000 0.270 80 A C 0.667 178.231 177.584 -0.033 0.000 1.121 80 A CA 0.904 52.926 52.037 -0.024 0.000 0.800 80 A CB 0.702 19.691 19.000 -0.019 0.000 1.052 80 A HN 1.958 nan 8.150 nan 0.000 0.493 81 S N 1.070 116.748 115.700 -0.037 0.000 2.599 81 S HA 0.872 5.339 4.470 -0.004 0.000 0.287 81 S C -0.455 174.125 174.600 -0.033 0.000 1.105 81 S CA -0.554 57.618 58.200 -0.046 0.000 0.899 81 S CB 1.814 64.977 63.200 -0.061 0.000 1.100 81 S HN 0.783 nan 8.310 nan 0.000 0.482 82 S N 0.997 116.679 115.700 -0.031 0.000 2.569 82 S HA 0.880 5.347 4.470 -0.004 0.000 0.280 82 S C -0.798 173.805 174.600 0.005 0.000 1.111 82 S CA -0.791 57.406 58.200 -0.004 0.000 0.887 82 S CB 1.810 65.018 63.200 0.013 0.000 1.095 82 S HN 1.192 nan 8.310 nan 0.000 0.476 83 S N 0.859 116.582 115.700 0.037 0.000 2.599 83 S HA 0.871 5.339 4.470 -0.004 0.000 0.294 83 S C -1.363 173.341 174.600 0.174 0.000 1.094 83 S CA -0.724 57.515 58.200 0.065 0.000 0.931 83 S CB 1.515 64.724 63.200 0.014 0.000 1.093 83 S HN 0.625 nan 8.310 nan 0.000 0.488 84 F N 0.938 120.918 119.950 0.051 0.000 2.573 84 F HA 0.586 5.111 4.527 -0.003 0.000 0.316 84 F C -0.999 174.914 175.800 0.189 0.000 1.148 84 F CA -0.020 58.033 58.000 0.087 0.000 0.940 84 F CB 2.103 41.156 39.000 0.089 0.000 1.214 84 F HN 0.729 nan 8.300 nan 0.000 0.448 85 T N 5.341 119.714 114.554 -0.301 0.000 2.812 85 T HA 0.823 5.170 4.350 -0.004 0.000 0.282 85 T C -0.670 173.896 174.700 -0.224 0.000 0.990 85 T CA -0.517 61.548 62.100 -0.058 0.000 0.960 85 T CB 1.364 70.207 68.868 -0.042 0.000 0.948 85 T HN 0.757 nan 8.240 nan 0.000 0.438 86 A N 2.548 125.446 122.820 0.130 0.000 2.384 86 A HA 0.857 5.174 4.320 -0.004 0.000 0.312 86 A C 0.039 177.796 177.584 0.288 0.000 1.113 86 A CA -0.761 51.370 52.037 0.157 0.000 0.779 86 A CB 1.299 20.451 19.000 0.255 0.000 1.307 86 A HN 0.639 nan 8.150 nan 0.000 0.436 87 T N 1.347 116.047 114.554 0.244 0.000 2.837 87 T HA 0.554 4.902 4.350 -0.004 0.000 0.285 87 T C -0.521 174.336 174.700 0.262 0.000 0.984 87 T CA 0.105 62.330 62.100 0.209 0.000 1.049 87 T CB 0.494 69.437 68.868 0.126 0.000 0.947 87 T HN 0.520 nan 8.240 nan 0.000 0.472 88 I N 2.735 123.396 120.570 0.152 0.000 2.498 88 I HA 0.520 4.688 4.170 -0.004 0.000 0.290 88 I C -0.696 175.458 176.117 0.061 0.000 1.032 88 I CA -0.922 60.406 61.300 0.047 0.000 1.073 88 I CB 1.549 39.374 38.000 -0.291 0.000 1.251 88 I HN 0.414 nan 8.210 nan 0.000 0.426 89 K N 6.820 127.272 120.400 0.086 0.000 2.213 89 K HA 0.620 4.938 4.320 -0.004 0.000 0.270 89 K C -1.685 174.946 176.600 0.052 0.000 1.002 89 K CA -0.562 55.758 56.287 0.055 0.000 0.868 89 K CB 1.538 34.077 32.500 0.065 0.000 1.093 89 K HN 0.462 nan 8.250 nan 0.000 0.454 90 V N 3.828 123.770 119.914 0.047 0.000 2.448 90 V HA 0.331 4.448 4.120 -0.004 0.000 0.295 90 V C -0.039 176.086 176.094 0.052 0.000 1.025 90 V CA -0.836 61.501 62.300 0.061 0.000 0.859 90 V CB 1.349 33.226 31.823 0.090 0.000 0.988 90 V HN 0.986 nan 8.190 nan 0.000 0.431 91 T N 0.767 115.344 114.554 0.039 0.000 2.945 91 T HA 0.533 4.881 4.350 -0.004 0.000 0.286 91 T C 0.185 174.894 174.700 0.015 0.000 1.025 91 T CA -0.607 61.504 62.100 0.019 0.000 1.039 91 T CB 1.703 70.576 68.868 0.009 0.000 1.068 91 T HN 0.637 nan 8.240 nan 0.000 0.497 92 S N 0.421 116.122 115.700 0.002 0.000 2.537 92 S HA 0.368 4.836 4.470 -0.004 0.000 0.286 92 S C 1.568 176.159 174.600 -0.016 0.000 1.299 92 S CA -0.225 57.973 58.200 -0.003 0.000 1.067 92 S CB -0.158 63.034 63.200 -0.013 0.000 0.864 92 S HN 1.015 nan 8.310 nan 0.000 0.494 93 A N 4.393 127.205 122.820 -0.014 0.000 1.898 93 A HA 0.159 4.476 4.320 -0.004 0.000 0.216 93 A C 1.322 178.887 177.584 -0.032 0.000 1.181 93 A CA 1.500 53.523 52.037 -0.023 0.000 0.620 93 A CB -0.956 18.031 19.000 -0.021 0.000 0.819 93 A HN 1.033 nan 8.150 nan 0.000 0.442 94 T N -4.615 109.922 114.554 -0.028 0.000 2.924 94 T HA 0.614 4.962 4.350 -0.004 0.000 0.291 94 T C 0.333 175.016 174.700 -0.027 0.000 1.045 94 T CA 0.053 62.135 62.100 -0.029 0.000 1.015 94 T CB 1.434 70.288 68.868 -0.023 0.000 1.103 94 T HN 2.067 nan 8.240 nan 0.000 0.496 95 G N 0.798 109.582 108.800 -0.026 0.000 2.725 95 G HA2 0.181 4.138 3.960 -0.004 0.000 0.220 95 G HA3 0.181 4.138 3.960 -0.004 0.000 0.220 95 G C -1.187 173.696 174.900 -0.027 0.000 1.357 95 G CA 0.002 45.089 45.100 -0.022 0.000 0.866 95 G HN 1.162 nan 8.290 nan 0.000 0.548 96 D N -0.694 119.689 120.400 -0.028 0.000 2.613 96 D HA 0.337 4.975 4.640 -0.004 0.000 0.230 96 D C 0.496 176.759 176.300 -0.060 0.000 1.365 96 D CA -0.505 53.476 54.000 -0.031 0.000 0.976 96 D CB 0.371 41.168 40.800 -0.005 0.000 1.415 96 D HN 0.413 nan 8.370 nan 0.000 0.589 97 N N 0.858 119.514 118.700 -0.073 0.000 2.322 97 N HA 0.062 4.800 4.740 -0.004 0.000 0.194 97 N C 0.029 175.439 175.510 -0.167 0.000 1.126 97 N CA -0.298 52.686 53.050 -0.110 0.000 0.845 97 N CB 0.490 38.922 38.487 -0.092 0.000 0.976 97 N HN 0.160 nan 8.380 nan 0.000 0.475 98 S N 1.197 116.802 115.700 -0.159 0.000 2.563 98 S HA 0.001 4.469 4.470 -0.004 0.000 0.284 98 S C 1.338 175.714 174.600 -0.374 0.000 1.331 98 S CA -0.217 57.847 58.200 -0.227 0.000 1.047 98 S CB 0.927 64.046 63.200 -0.136 0.000 0.859 98 S HN 0.178 nan 8.310 nan 0.000 0.514 99 K N 0.843 120.892 120.400 -0.585 0.000 2.044 99 K HA -0.096 4.222 4.320 -0.004 0.000 0.210 99 K C -0.010 176.058 176.600 -0.886 0.000 1.049 99 K CA 1.543 57.296 56.287 -0.890 0.000 0.927 99 K CB -0.223 31.282 32.500 -1.658 0.000 0.713 99 K HN 0.552 nan 8.250 nan 0.000 0.443 100 F N 1.185 120.881 119.950 -0.424 0.000 2.366 100 F HA 0.136 4.660 4.527 -0.004 0.000 0.366 100 F C 0.821 176.259 175.800 -0.603 0.000 1.096 100 F CA -0.959 56.709 58.000 -0.553 0.000 1.060 100 F CB 0.842 39.603 39.000 -0.398 0.000 1.282 100 F HN 0.094 nan 8.300 nan 0.000 0.450 101 N N 0.551 118.985 118.700 -0.443 0.000 2.332 101 N HA 0.093 4.830 4.740 -0.004 0.000 0.190 101 N C 0.298 175.823 175.510 0.025 0.000 1.117 101 N CA -0.151 52.806 53.050 -0.155 0.000 0.883 101 N CB -0.136 38.280 38.487 -0.119 0.000 1.089 101 N HN 0.281 nan 8.380 nan 0.000 0.480 102 F N -0.210 119.797 119.950 0.095 0.000 3.006 102 F HA -0.202 4.323 4.527 -0.003 0.000 0.289 102 F C 0.863 176.702 175.800 0.064 0.000 0.772 102 F CA 0.602 58.659 58.000 0.095 0.000 1.162 102 F CB -1.868 37.187 39.000 0.092 0.000 1.382 102 F HN 0.100 nan 8.300 nan 0.000 0.406 103 E N 0.691 120.967 120.200 0.126 0.000 2.285 103 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 103 E C 1.788 178.432 176.600 0.073 0.000 0.997 103 E CA 1.288 57.739 56.400 0.085 0.000 0.845 103 E CB -0.301 29.419 29.700 0.033 0.000 0.782 103 E HN 0.716 nan 8.360 nan 0.000 0.491 104 D N -0.413 120.030 120.400 0.073 0.000 2.363 104 D HA 0.015 4.652 4.640 -0.004 0.000 0.226 104 D C 1.320 177.672 176.300 0.087 0.000 1.020 104 D CA 0.788 54.827 54.000 0.064 0.000 0.892 104 D CB -0.175 40.654 40.800 0.048 0.000 0.900 104 D HN 0.152 nan 8.370 nan 0.000 0.531 105 G N -0.928 107.944 108.800 0.119 0.000 2.179 105 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.260 105 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.260 105 G C 0.425 175.406 174.900 0.134 0.000 0.977 105 G CA 0.574 45.743 45.100 0.116 0.000 0.641 105 G HN 0.515 nan 8.290 nan 0.000 0.533 106 T N 0.162 114.820 114.554 0.173 0.000 2.927 106 T HA 0.566 4.913 4.350 -0.004 0.000 0.281 106 T C 1.781 176.654 174.700 0.288 0.000 0.998 106 T CA -0.340 61.873 62.100 0.188 0.000 1.019 106 T CB 1.374 70.339 68.868 0.162 0.000 1.061 106 T HN 0.111 nan 8.240 nan 0.000 0.518 107 L N 0.844 122.223 121.223 0.260 0.000 2.492 107 L HA 0.205 4.543 4.340 -0.004 0.000 0.223 107 L C 1.929 179.131 176.870 0.553 0.000 1.132 107 L CA 0.356 55.389 54.840 0.322 0.000 0.850 107 L CB -0.626 41.557 42.059 0.206 0.000 0.966 107 L HN 1.064 nan 8.230 nan 0.000 0.454 108 G N 0.238 109.311 108.800 0.454 0.000 2.198 108 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.260 108 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.260 108 G C 0.977 176.095 174.900 0.362 0.000 1.025 108 G CA 0.373 45.756 45.100 0.473 0.000 0.769 108 G HN 0.662 nan 8.290 nan 0.000 0.507 109 G N -2.128 106.811 108.800 0.232 0.000 2.199 109 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.254 109 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.254 109 G C 0.440 175.339 174.900 -0.001 0.000 0.982 109 G CA 0.403 45.551 45.100 0.081 0.000 0.632 109 G HN 1.219 nan 8.290 nan 0.000 0.529 110 F N 2.503 122.483 119.950 0.050 0.000 2.529 110 F HA 0.502 5.027 4.527 -0.004 0.000 0.365 110 F C 1.418 177.196 175.800 -0.037 0.000 1.102 110 F CA 1.130 59.114 58.000 -0.027 0.000 1.271 110 F CB 1.124 40.082 39.000 -0.070 0.000 1.120 110 F HN 0.262 nan 8.300 nan 0.000 0.579 111 T N -1.557 113.058 114.554 0.103 0.000 2.742 111 T HA 0.778 5.126 4.350 -0.004 0.000 0.282 111 T C -0.403 174.305 174.700 0.013 0.000 1.025 111 T CA -0.943 61.188 62.100 0.051 0.000 1.020 111 T CB 1.659 70.549 68.868 0.037 0.000 1.317 111 T HN 0.551 nan 8.240 nan 0.000 0.538 112 T N -1.107 113.463 114.554 0.025 0.000 2.887 112 T HA 0.826 5.174 4.350 -0.004 0.000 0.288 112 T C -0.432 174.317 174.700 0.082 0.000 1.021 112 T CA -0.669 61.461 62.100 0.050 0.000 1.000 112 T CB 1.475 70.417 68.868 0.124 0.000 1.034 112 T HN 1.202 nan 8.240 nan 0.000 0.467 113 S N -0.006 115.765 115.700 0.118 0.000 2.671 113 S HA 1.007 5.475 4.470 -0.004 0.000 0.277 113 S C -0.308 174.372 174.600 0.133 0.000 1.165 113 S CA -0.596 57.664 58.200 0.099 0.000 0.822 113 S CB 1.593 64.832 63.200 0.065 0.000 1.150 113 S HN 1.802 nan 8.310 nan 0.000 0.479 114 G N -0.671 108.182 108.800 0.089 0.000 2.338 114 G HA2 0.505 4.463 3.960 -0.004 0.000 0.295 114 G HA3 0.505 4.463 3.960 -0.004 0.000 0.295 114 G C -1.585 173.343 174.900 0.047 0.000 1.461 114 G CA -0.057 45.097 45.100 0.089 0.000 0.817 114 G HN 0.965 nan 8.290 nan 0.000 0.556 115 T N -0.629 113.949 114.554 0.039 0.000 2.881 115 T HA 0.530 4.878 4.350 -0.004 0.000 0.290 115 T C 0.669 175.380 174.700 0.018 0.000 1.000 115 T CA 0.386 62.497 62.100 0.018 0.000 0.978 115 T CB 0.591 69.461 68.868 0.003 0.000 0.997 115 T HN 1.104 nan 8.240 nan 0.000 0.443 116 N N 1.427 120.134 118.700 0.011 0.000 2.708 116 N HA -0.221 4.517 4.740 -0.004 0.000 0.251 116 N C -0.442 175.078 175.510 0.016 0.000 1.123 116 N CA 0.661 53.716 53.050 0.010 0.000 0.739 116 N CB -0.679 37.813 38.487 0.007 0.000 1.113 116 N HN 0.922 nan 8.380 nan 0.000 0.561 117 A N -0.797 122.035 122.820 0.019 0.000 2.589 117 A HA 0.643 4.960 4.320 -0.004 0.000 0.296 117 A C -0.672 176.919 177.584 0.011 0.000 1.062 117 A CA -0.358 51.687 52.037 0.013 0.000 0.686 117 A CB 1.836 20.857 19.000 0.035 0.000 1.282 117 A HN 0.038 nan 8.150 nan 0.000 0.404 118 T N 0.884 115.426 114.554 -0.019 0.000 2.848 118 T HA 0.711 5.059 4.350 -0.004 0.000 0.285 118 T C 0.122 174.805 174.700 -0.028 0.000 0.995 118 T CA -0.002 62.095 62.100 -0.005 0.000 0.970 118 T CB 1.820 70.680 68.868 -0.014 0.000 0.976 118 T HN 1.352 nan 8.240 nan 0.000 0.441 119 G N 0.677 109.514 108.800 0.061 0.000 2.448 119 G HA2 0.693 4.650 3.960 -0.004 0.000 0.324 119 G HA3 0.693 4.650 3.960 -0.004 0.000 0.324 119 G C -1.403 173.580 174.900 0.139 0.000 1.203 119 G CA -0.644 44.536 45.100 0.134 0.000 0.954 119 G HN 0.703 nan 8.290 nan 0.000 0.480 120 V N 1.453 121.447 119.914 0.134 0.000 2.876 120 V HA 0.807 4.925 4.120 -0.004 0.000 0.312 120 V C -1.088 175.109 176.094 0.171 0.000 1.085 120 V CA -0.777 61.587 62.300 0.107 0.000 0.945 120 V CB 1.998 33.837 31.823 0.027 0.000 1.017 120 V HN 0.796 nan 8.190 nan 0.000 0.428 121 V N 6.943 126.914 119.914 0.095 0.000 2.709 121 V HA 0.854 4.972 4.120 -0.004 0.000 0.308 121 V C -0.816 175.279 176.094 0.003 0.000 1.062 121 V CA 0.173 62.499 62.300 0.044 0.000 0.901 121 V CB 2.150 33.940 31.823 -0.055 0.000 1.003 121 V HN 1.283 nan 8.190 nan 0.000 0.425 122 V N 3.427 123.328 119.914 -0.021 0.000 3.040 122 V HA 0.668 4.786 4.120 -0.004 0.000 0.312 122 V C -0.238 175.836 176.094 -0.034 0.000 1.115 122 V CA -1.026 61.267 62.300 -0.012 0.000 0.998 122 V CB 2.032 33.856 31.823 0.002 0.000 1.042 122 V HN 0.870 nan 8.190 nan 0.000 0.433 123 N N 1.617 120.316 118.700 -0.002 0.000 2.470 123 N HA 0.249 4.987 4.740 -0.004 0.000 0.268 123 N C -0.591 174.942 175.510 0.037 0.000 1.136 123 N CA 0.411 53.468 53.050 0.012 0.000 0.961 123 N CB 1.275 39.807 38.487 0.075 0.000 1.067 123 N HN 1.029 nan 8.380 nan 0.000 0.468 124 T N 0.681 115.267 114.554 0.053 0.000 2.907 124 T HA 0.339 4.687 4.350 -0.004 0.000 0.292 124 T C 0.964 175.718 174.700 0.090 0.000 1.043 124 T CA -0.531 61.618 62.100 0.082 0.000 1.003 124 T CB 0.936 69.885 68.868 0.134 0.000 1.084 124 T HN 0.569 nan 8.240 nan 0.000 0.483 125 T N 0.220 114.815 114.554 0.069 0.000 3.054 125 T HA 0.289 4.637 4.350 -0.004 0.000 0.255 125 T C 1.235 175.950 174.700 0.026 0.000 1.035 125 T CA -0.021 62.109 62.100 0.051 0.000 0.941 125 T CB 0.011 68.900 68.868 0.035 0.000 1.026 125 T HN 0.681 nan 8.240 nan 0.000 0.533 126 E N 1.443 121.661 120.200 0.030 0.000 2.051 126 E HA 0.043 4.391 4.350 -0.004 0.000 0.192 126 E C 0.361 176.860 176.600 -0.169 0.000 0.991 126 E CA 0.814 57.190 56.400 -0.040 0.000 0.799 126 E CB 0.147 29.855 29.700 0.014 0.000 0.748 126 E HN 0.470 nan 8.360 nan 0.000 0.449 127 K N -0.729 119.541 120.400 -0.216 0.000 2.469 127 K HA 0.664 4.981 4.320 -0.004 0.000 0.254 127 K C -1.437 175.225 176.600 0.105 0.000 0.939 127 K CA -0.580 55.559 56.287 -0.247 0.000 0.812 127 K CB 2.501 34.458 32.500 -0.904 0.000 1.301 127 K HN 0.011 nan 8.250 nan 0.000 0.433 128 A N 1.454 124.407 122.820 0.223 0.000 2.572 128 A HA 0.497 4.815 4.320 -0.004 0.000 0.295 128 A C -0.819 176.783 177.584 0.030 0.000 1.072 128 A CA -0.639 51.524 52.037 0.210 0.000 0.691 128 A CB 0.695 19.752 19.000 0.094 0.000 1.291 128 A HN 0.794 nan 8.150 nan 0.000 0.404 129 F N 0.589 120.236 119.950 -0.506 0.000 2.262 129 F HA 0.357 4.882 4.527 -0.004 0.000 0.292 129 F C 0.697 176.273 175.800 -0.375 0.000 1.081 129 F CA 1.373 58.850 58.000 -0.871 0.000 1.355 129 F CB 0.205 38.501 39.000 -1.173 0.000 1.069 129 F HN 0.479 nan 8.300 nan 0.000 0.506 130 K N -0.259 120.069 120.400 -0.120 0.000 2.426 130 K HA 0.504 4.822 4.320 -0.004 0.000 0.251 130 K C 0.066 176.643 176.600 -0.038 0.000 0.941 130 K CA -0.276 55.943 56.287 -0.114 0.000 0.808 130 K CB 1.861 34.350 32.500 -0.019 0.000 1.265 130 K HN 0.300 nan 8.250 nan 0.000 0.432 131 G N 1.576 110.346 108.800 -0.049 0.000 2.569 131 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.259 131 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.259 131 G C 0.293 175.190 174.900 -0.004 0.000 1.263 131 G CA 0.197 45.287 45.100 -0.017 0.000 0.928 131 G HN 0.727 nan 8.290 nan 0.000 0.572 132 E N 0.361 120.574 120.200 0.021 0.000 2.431 132 E HA 0.145 4.492 4.350 -0.004 0.000 0.200 132 E C 1.244 177.879 176.600 0.059 0.000 0.995 132 E CA 0.220 56.637 56.400 0.029 0.000 0.915 132 E CB 0.556 30.270 29.700 0.024 0.000 0.930 132 E HN 0.390 nan 8.360 nan 0.000 0.496 133 R N -0.286 120.270 120.500 0.092 0.000 2.807 133 R HA 0.618 4.956 4.340 -0.004 0.000 0.276 133 R C -0.277 176.139 176.300 0.193 0.000 0.979 133 R CA -0.525 55.654 56.100 0.132 0.000 0.928 133 R CB 2.235 32.620 30.300 0.141 0.000 1.191 133 R HN 0.028 nan 8.270 nan 0.000 0.471 134 G N 1.058 109.960 108.800 0.171 0.000 2.782 134 G HA2 0.510 4.468 3.960 -0.004 0.000 0.304 134 G HA3 0.510 4.468 3.960 -0.004 0.000 0.304 134 G C -1.550 173.277 174.900 -0.121 0.000 1.315 134 G CA -0.761 44.416 45.100 0.129 0.000 0.791 134 G HN 0.263 nan 8.290 nan 0.000 0.519 135 L N 0.527 121.559 121.223 -0.319 0.000 2.322 135 L HA 0.580 4.918 4.340 -0.004 0.000 0.279 135 L C 0.007 176.828 176.870 -0.082 0.000 1.036 135 L CA -0.783 53.850 54.840 -0.345 0.000 0.807 135 L CB 1.999 43.656 42.059 -0.670 0.000 1.226 135 L HN 0.438 nan 8.230 nan 0.000 0.433 136 K N 2.444 122.781 120.400 -0.106 0.000 2.394 136 K HA 0.257 4.575 4.320 -0.004 0.000 0.260 136 K C -1.807 174.719 176.600 -0.123 0.000 0.967 136 K CA -0.558 55.582 56.287 -0.245 0.000 0.855 136 K CB 1.426 33.806 32.500 -0.199 0.000 1.101 136 K HN 0.515 nan 8.250 nan 0.000 0.433 137 W N 4.945 126.022 121.300 -0.372 0.000 2.393 137 W HA 0.343 5.001 4.660 -0.003 0.000 0.315 137 W C -1.300 175.044 176.519 -0.291 0.000 1.009 137 W CA -0.532 56.658 57.345 -0.257 0.000 1.313 137 W CB 1.121 30.471 29.460 -0.183 0.000 1.269 137 W HN 0.396 nan 8.180 nan 0.000 0.420 138 T N 5.366 119.780 114.554 -0.233 0.000 2.767 138 T HA 0.533 4.881 4.350 -0.004 0.000 0.284 138 T C -0.719 173.635 174.700 -0.575 0.000 0.973 138 T CA -0.421 61.422 62.100 -0.429 0.000 0.996 138 T CB 1.394 70.113 68.868 -0.248 0.000 0.927 138 T HN 0.117 nan 8.240 nan 0.000 0.456 139 V N 3.805 123.147 119.914 -0.953 0.000 2.448 139 V HA 0.418 4.536 4.120 -0.004 0.000 0.295 139 V C 0.190 175.858 176.094 -0.711 0.000 1.025 139 V CA -0.829 60.895 62.300 -0.960 0.000 0.859 139 V CB 1.915 32.856 31.823 -1.470 0.000 0.988 139 V HN 0.948 nan 8.190 nan 0.000 0.431 140 T N 3.700 118.049 114.554 -0.341 0.000 2.753 140 T HA 0.383 4.731 4.350 -0.004 0.000 0.297 140 T C 0.216 174.868 174.700 -0.080 0.000 0.981 140 T CA -0.358 61.641 62.100 -0.167 0.000 0.956 140 T CB 0.739 69.544 68.868 -0.105 0.000 0.936 140 T HN 0.738 nan 8.240 nan 0.000 0.463 141 S N 2.852 118.554 115.700 0.005 0.000 2.616 141 S HA 0.392 4.860 4.470 -0.004 0.000 0.277 141 S C 0.603 175.214 174.600 0.019 0.000 1.234 141 S CA -1.035 57.190 58.200 0.042 0.000 1.028 141 S CB 1.664 64.928 63.200 0.107 0.000 0.988 141 S HN 0.574 nan 8.310 nan 0.000 0.522 142 E N 0.393 120.601 120.200 0.012 0.000 2.526 142 E HA 0.329 4.676 4.350 -0.004 0.000 0.208 142 E C 0.881 177.483 176.600 0.003 0.000 0.997 142 E CA 0.166 56.569 56.400 0.004 0.000 0.961 142 E CB 0.894 30.595 29.700 0.000 0.000 1.030 142 E HN 0.911 nan 8.360 nan 0.000 0.483 143 G N 1.048 109.851 108.800 0.006 0.000 2.403 143 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.223 143 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.223 143 G C -1.370 173.530 174.900 -0.001 0.000 1.287 143 G CA -1.007 44.093 45.100 -0.001 0.000 0.982 143 G HN 0.008 nan 8.290 nan 0.000 0.471 144 E N 0.617 120.816 120.200 -0.003 0.000 2.406 144 E HA 0.468 4.816 4.350 -0.004 0.000 0.258 144 E C 0.594 177.198 176.600 0.005 0.000 1.043 144 E CA 1.604 58.004 56.400 -0.001 0.000 0.929 144 E CB 0.636 30.334 29.700 -0.002 0.000 0.969 144 E HN 1.056 nan 8.360 nan 0.000 0.462 145 G N 1.809 110.616 108.800 0.013 0.000 2.619 145 G HA2 0.546 4.504 3.960 -0.004 0.000 0.305 145 G HA3 0.546 4.504 3.960 -0.004 0.000 0.305 145 G C -1.081 173.843 174.900 0.040 0.000 1.330 145 G CA -0.614 44.500 45.100 0.023 0.000 0.789 145 G HN 0.344 nan 8.290 nan 0.000 0.487 146 T N -0.386 114.201 114.554 0.056 0.000 2.933 146 T HA 0.772 5.120 4.350 -0.004 0.000 0.305 146 T C -0.613 174.163 174.700 0.127 0.000 1.092 146 T CA 0.119 62.272 62.100 0.088 0.000 1.008 146 T CB 1.724 70.630 68.868 0.062 0.000 1.102 146 T HN 1.566 nan 8.240 nan 0.000 0.469 147 A N 2.244 125.187 122.820 0.206 0.000 2.449 147 A HA 0.852 5.169 4.320 -0.004 0.000 0.302 147 A C -1.315 176.569 177.584 0.499 0.000 1.048 147 A CA -0.873 51.346 52.037 0.303 0.000 0.708 147 A CB 1.381 20.533 19.000 0.252 0.000 1.274 147 A HN 0.686 nan 8.150 nan 0.000 0.410 148 E N 0.184 120.653 120.200 0.448 0.000 2.238 148 E HA 0.588 4.936 4.350 -0.004 0.000 0.267 148 E C -1.326 175.284 176.600 0.017 0.000 0.887 148 E CA -0.567 56.036 56.400 0.338 0.000 0.769 148 E CB 2.506 32.392 29.700 0.310 0.000 1.187 148 E HN 0.498 nan 8.360 nan 0.000 0.416 149 L N 3.138 124.068 121.223 -0.488 0.000 2.298 149 L HA 0.518 4.856 4.340 -0.004 0.000 0.284 149 L C -1.088 175.711 176.870 -0.118 0.000 1.013 149 L CA -0.147 54.274 54.840 -0.699 0.000 0.824 149 L CB 0.227 41.335 42.059 -1.584 0.000 1.221 149 L HN 0.571 nan 8.230 nan 0.000 0.418 150 K N 4.871 125.319 120.400 0.081 0.000 2.512 150 K HA 0.599 4.917 4.320 -0.004 0.000 0.263 150 K C -2.080 174.403 176.600 -0.195 0.000 0.966 150 K CA -0.968 55.353 56.287 0.056 0.000 0.851 150 K CB 2.129 34.711 32.500 0.136 0.000 1.395 150 K HN 0.579 nan 8.250 nan 0.000 0.440 151 L N 2.288 123.243 121.223 -0.447 0.000 2.372 151 L HA 0.378 4.716 4.340 -0.004 0.000 0.274 151 L C -1.431 175.321 176.870 -0.197 0.000 0.988 151 L CA -0.633 53.858 54.840 -0.581 0.000 0.833 151 L CB 1.831 43.211 42.059 -1.130 0.000 1.236 151 L HN 0.802 nan 8.230 nan 0.000 0.410 152 D N 4.259 124.623 120.400 -0.060 0.000 2.313 152 D HA 0.496 5.134 4.640 -0.004 0.000 0.239 152 D C 0.518 176.840 176.300 0.037 0.000 1.142 152 D CA 0.448 54.491 54.000 0.071 0.000 0.847 152 D CB 1.777 42.667 40.800 0.150 0.000 1.082 152 D HN 0.843 nan 8.370 nan 0.000 0.480 153 G N 1.934 110.762 108.800 0.046 0.000 2.932 153 G HA2 0.060 4.018 3.960 -0.004 0.000 0.180 153 G HA3 0.060 4.018 3.960 -0.004 0.000 0.180 153 G C 0.387 175.327 174.900 0.067 0.000 1.072 153 G CA -0.411 44.739 45.100 0.083 0.000 0.997 153 G HN 0.670 nan 8.290 nan 0.000 0.541 154 G N -0.224 108.597 108.800 0.035 0.000 2.882 154 G HA2 0.763 4.721 3.960 -0.004 0.000 0.164 154 G HA3 0.763 4.721 3.960 -0.004 0.000 0.164 154 G C 0.686 175.579 174.900 -0.012 0.000 1.429 154 G CA 0.515 45.622 45.100 0.011 0.000 1.059 154 G HN 1.404 nan 8.290 nan 0.000 0.581 155 T N -0.064 114.486 114.554 -0.006 0.000 3.005 155 T HA 0.437 4.785 4.350 -0.004 0.000 0.323 155 T C 1.282 175.975 174.700 -0.010 0.000 1.131 155 T CA -0.467 61.621 62.100 -0.020 0.000 0.977 155 T CB 0.515 69.371 68.868 -0.019 0.000 1.055 155 T HN 0.266 nan 8.240 nan 0.000 0.562 156 I N 2.311 122.865 120.570 -0.027 0.000 2.233 156 I HA 0.000 4.168 4.170 -0.004 0.000 0.243 156 I C 1.038 177.078 176.117 -0.128 0.000 1.093 156 I CA 0.542 61.834 61.300 -0.013 0.000 1.380 156 I CB -0.140 37.852 38.000 -0.014 0.000 1.067 156 I HN 0.547 nan 8.210 nan 0.000 0.413 157 V N -1.102 118.656 119.914 -0.261 0.000 2.914 157 V HA 0.592 4.710 4.120 -0.004 0.000 0.314 157 V C -0.076 175.901 176.094 -0.195 0.000 1.084 157 V CA -1.211 60.872 62.300 -0.361 0.000 0.963 157 V CB 1.594 33.001 31.823 -0.693 0.000 1.025 157 V HN 0.024 nan 8.190 nan 0.000 0.432 158 V N -0.108 119.723 119.914 -0.140 0.000 2.811 158 V HA 0.519 4.637 4.120 -0.004 0.000 0.302 158 V C -2.240 173.785 176.094 -0.115 0.000 1.063 158 V CA -1.638 60.605 62.300 -0.095 0.000 1.088 158 V CB 0.144 31.938 31.823 -0.048 0.000 0.982 158 V HN 0.876 nan 8.190 nan 0.000 0.485 159 P HA 0.275 nan 4.420 nan 0.000 0.264 159 P C 0.998 178.251 177.300 -0.078 0.000 1.183 159 P CA 1.838 64.877 63.100 -0.102 0.000 0.763 159 P CB 0.620 32.255 31.700 -0.108 0.000 0.807 160 G N 1.454 110.212 108.800 -0.071 0.000 2.232 160 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.226 160 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.226 160 G C 0.256 175.132 174.900 -0.039 0.000 0.996 160 G CA -0.059 45.013 45.100 -0.047 0.000 0.626 160 G HN 0.594 nan 8.290 nan 0.000 0.509 161 T N 2.500 117.014 114.554 -0.067 0.000 2.870 161 T HA 0.488 4.836 4.350 -0.004 0.000 0.300 161 T C 0.319 174.990 174.700 -0.048 0.000 0.989 161 T CA 0.837 62.898 62.100 -0.065 0.000 1.139 161 T CB 1.368 70.136 68.868 -0.167 0.000 0.920 161 T HN 0.208 nan 8.240 nan 0.000 0.537 162 T N 5.336 119.900 114.554 0.016 0.000 2.733 162 T HA 0.423 4.771 4.350 -0.004 0.000 0.294 162 T C 0.253 175.011 174.700 0.097 0.000 0.956 162 T CA -0.444 61.686 62.100 0.051 0.000 0.987 162 T CB 0.205 69.112 68.868 0.064 0.000 0.920 162 T HN 0.417 nan 8.240 nan 0.000 0.470 163 M N 2.485 122.140 119.600 0.091 0.000 2.318 163 M HA 0.380 4.858 4.480 -0.004 0.000 0.347 163 M C 0.179 176.556 176.300 0.128 0.000 1.175 163 M CA -0.438 54.926 55.300 0.108 0.000 1.075 163 M CB 1.478 34.058 32.600 -0.034 0.000 1.614 163 M HN 0.369 nan 8.290 nan 0.000 0.456 164 T N 2.929 117.514 114.554 0.051 0.000 2.786 164 T HA 0.618 4.966 4.350 -0.004 0.000 0.283 164 T C -1.033 173.630 174.700 -0.062 0.000 0.992 164 T CA -0.402 61.741 62.100 0.072 0.000 0.954 164 T CB 0.355 69.254 68.868 0.051 0.000 0.934 164 T HN 0.235 nan 8.240 nan 0.000 0.440 165 F N 2.177 122.165 119.950 0.063 0.000 2.450 165 F HA 0.670 5.194 4.527 -0.004 0.000 0.332 165 F C 0.647 176.442 175.800 -0.008 0.000 1.093 165 F CA -1.245 56.791 58.000 0.059 0.000 1.003 165 F CB 1.304 40.350 39.000 0.077 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 R N 3.181 123.755 120.500 0.124 0.000 2.360 166 R HA 0.658 4.996 4.340 -0.004 0.000 0.318 166 R C -1.340 175.233 176.300 0.455 0.000 0.950 166 R CA -0.288 55.834 56.100 0.037 0.000 0.837 166 R CB 1.078 30.977 30.300 -0.668 0.000 1.165 166 R HN 0.567 nan 8.270 nan 0.000 0.458 167 I N 1.678 122.559 120.570 0.519 0.000 2.447 167 I HA 0.311 4.478 4.170 -0.004 0.000 0.287 167 I C -0.875 175.454 176.117 0.352 0.000 1.023 167 I CA -0.801 60.781 61.300 0.470 0.000 1.083 167 I CB 1.760 39.933 38.000 0.287 0.000 1.245 167 I HN 0.520 nan 8.210 nan 0.000 0.434 168 W N 8.371 129.599 121.300 -0.119 0.000 2.342 168 W HA 0.617 5.275 4.660 -0.004 0.000 0.310 168 W C -0.936 175.513 176.519 -0.118 0.000 1.128 168 W CA -0.310 56.751 57.345 -0.473 0.000 1.322 168 W CB 0.778 29.523 29.460 -1.193 0.000 1.251 168 W HN 0.290 nan 8.180 nan 0.000 0.439 169 I N 9.910 130.264 120.570 -0.360 0.000 2.355 169 I HA 0.297 4.465 4.170 -0.004 0.000 0.288 169 I C -1.719 174.156 176.117 -0.403 0.000 0.999 169 I CA -2.350 58.839 61.300 -0.186 0.000 1.163 169 I CB 1.455 39.409 38.000 -0.077 0.000 1.316 169 I HN 0.169 nan 8.210 nan 0.000 0.454 170 P HA 0.131 nan 4.420 nan 0.000 0.276 170 P C -0.393 176.902 177.300 -0.008 0.000 1.244 170 P CA -0.345 62.709 63.100 -0.077 0.000 0.801 170 P CB 1.087 32.919 31.700 0.220 0.000 1.006 171 S N -0.401 115.283 115.700 -0.026 0.000 2.632 171 S HA 0.471 4.939 4.470 -0.004 0.000 0.267 171 S C 1.183 175.830 174.600 0.078 0.000 1.276 171 S CA 0.215 58.425 58.200 0.017 0.000 0.998 171 S CB -0.300 62.873 63.200 -0.045 0.000 0.953 171 S HN 0.924 nan 8.310 nan 0.000 0.547 172 G N -0.269 108.587 108.800 0.093 0.000 2.203 172 G HA2 0.011 3.969 3.960 -0.004 0.000 0.263 172 G HA3 0.011 3.969 3.960 -0.004 0.000 0.263 172 G C 0.244 175.150 174.900 0.009 0.000 1.012 172 G CA 0.120 45.256 45.100 0.060 0.000 0.749 172 G HN 1.508 nan 8.290 nan 0.000 0.512 173 A N 0.293 123.081 122.820 -0.053 0.000 2.304 173 A HA 0.791 5.109 4.320 -0.004 0.000 0.301 173 A C -0.967 176.310 177.584 -0.512 0.000 1.132 173 A CA -1.228 50.596 52.037 -0.355 0.000 0.819 173 A CB 0.989 19.604 19.000 -0.642 0.000 1.094 173 A HN 0.164 nan 8.150 nan 0.000 0.492 174 P HA 0.140 nan 4.420 nan 0.000 0.237 174 P C -0.527 176.467 177.300 -0.509 0.000 1.723 174 P CA 0.403 63.288 63.100 -0.358 0.000 0.882 174 P CB -0.991 30.604 31.700 -0.174 0.000 1.810 175 I N -3.997 116.096 120.570 -0.795 0.000 2.562 175 I HA 0.717 4.885 4.170 -0.004 0.000 0.301 175 I C 0.631 176.433 176.117 -0.524 0.000 1.003 175 I CA -1.312 59.529 61.300 -0.764 0.000 1.127 175 I CB 2.225 39.612 38.000 -1.021 0.000 1.304 175 I HN -0.248 nan 8.210 nan 0.000 0.446 176 A N 3.987 126.648 122.820 -0.265 0.000 1.993 176 A HA 0.803 5.121 4.320 -0.004 0.000 0.207 176 A C 0.975 178.513 177.584 -0.078 0.000 1.224 176 A CA 0.708 52.696 52.037 -0.082 0.000 0.749 176 A CB 0.097 19.102 19.000 0.007 0.000 0.884 176 A HN 1.061 nan 8.150 nan 0.000 0.467 177 A N -1.197 121.527 122.820 -0.161 0.000 2.612 177 A HA 0.703 5.021 4.320 -0.004 0.000 0.293 177 A C -1.346 176.089 177.584 -0.249 0.000 1.075 177 A CA -0.245 51.592 52.037 -0.334 0.000 0.680 177 A CB 0.691 19.433 19.000 -0.429 0.000 1.279 177 A HN 0.661 nan 8.150 nan 0.000 0.411 178 I N -0.047 120.339 120.570 -0.308 0.000 2.802 178 I HA 0.664 4.832 4.170 -0.004 0.000 0.298 178 I C -1.549 174.497 176.117 -0.120 0.000 1.176 178 I CA -0.466 60.768 61.300 -0.111 0.000 1.025 178 I CB 2.196 40.174 38.000 -0.037 0.000 1.243 178 I HN 0.905 nan 8.210 nan 0.000 0.424 179 Q N 6.838 126.662 119.800 0.039 0.000 2.313 179 Q HA 0.487 4.825 4.340 -0.004 0.000 0.255 179 Q C -3.011 173.013 176.000 0.040 0.000 0.944 179 Q CA -1.757 54.082 55.803 0.059 0.000 0.881 179 Q CB 1.995 30.856 28.738 0.206 0.000 1.375 179 Q HN 0.221 nan 8.270 nan 0.000 0.422 180 P HA 0.048 nan 4.420 nan 0.000 0.269 180 P C -1.314 175.789 177.300 -0.328 0.000 1.209 180 P CA 0.327 63.063 63.100 -0.607 0.000 0.776 180 P CB 0.165 30.986 31.700 -1.465 0.000 0.876 181 Y N 0.710 120.767 120.300 -0.405 0.000 2.588 181 Y HA 0.789 5.337 4.550 -0.004 0.000 0.343 181 Y C -1.575 174.149 175.900 -0.294 0.000 1.065 181 Y CA -1.743 56.072 58.100 -0.475 0.000 1.038 181 Y CB 1.239 39.189 38.460 -0.851 0.000 1.297 181 Y HN 0.243 nan 8.280 nan 0.000 0.467 182 I N 3.723 124.179 120.570 -0.189 0.000 2.499 182 I HA 0.544 4.712 4.170 -0.004 0.000 0.288 182 I C -1.439 174.664 176.117 -0.023 0.000 1.048 182 I CA -1.182 60.067 61.300 -0.086 0.000 1.062 182 I CB 1.940 39.891 38.000 -0.081 0.000 1.238 182 I HN 0.899 nan 8.210 nan 0.000 0.426 183 M N 10.107 129.789 119.600 0.137 0.000 1.960 183 M HA 0.564 5.041 4.480 -0.004 0.000 0.271 183 M C -2.711 173.719 176.300 0.217 0.000 0.862 183 M CA -1.652 53.789 55.300 0.236 0.000 0.854 183 M CB 0.959 33.822 32.600 0.438 0.000 1.575 183 M HN 0.241 nan 8.290 nan 0.000 0.375 184 P HA 0.199 nan 4.420 nan 0.000 0.269 184 P C -1.629 175.781 177.300 0.182 0.000 1.209 184 P CA 0.416 63.590 63.100 0.124 0.000 0.776 184 P CB 0.364 32.171 31.700 0.177 0.000 0.876 185 H N -2.755 116.275 119.070 -0.066 0.000 3.064 185 H HA 0.539 5.093 4.556 -0.003 0.000 0.352 185 H C -0.719 174.066 175.328 -0.905 0.000 1.260 185 H CA -1.083 54.670 56.048 -0.492 0.000 1.160 185 H CB -0.023 29.172 29.762 -0.946 0.000 1.879 185 H HN 0.323 nan 8.280 nan 0.000 0.544 186 T N -0.578 113.257 114.554 -1.199 0.000 2.900 186 T HA 0.111 4.459 4.350 -0.004 0.000 0.307 186 T C -1.654 172.700 174.700 -0.577 0.000 1.065 186 T CA -1.151 60.245 62.100 -1.174 0.000 1.105 186 T CB 0.606 68.954 68.868 -0.868 0.000 0.979 186 T HN 0.480 nan 8.240 nan 0.000 0.544 187 P HA -0.138 nan 4.420 nan 0.000 0.216 187 P C 1.115 178.403 177.300 -0.019 0.000 1.150 187 P CA 1.364 64.364 63.100 -0.167 0.000 0.843 187 P CB -0.090 31.543 31.700 -0.111 0.000 0.787 188 D N -3.525 116.850 120.400 -0.042 0.000 2.349 188 D HA -0.142 4.495 4.640 -0.004 0.000 0.224 188 D C 0.206 176.631 176.300 0.209 0.000 1.029 188 D CA -0.188 53.859 54.000 0.079 0.000 0.879 188 D CB -1.030 39.783 40.800 0.023 0.000 0.906 188 D HN 0.199 nan 8.370 nan 0.000 0.528 189 W N 0.301 121.574 121.300 -0.045 0.000 3.207 189 W HA -0.313 4.345 4.660 -0.002 0.000 0.291 189 W C 1.840 178.318 176.519 -0.068 0.000 1.105 189 W CA 0.925 58.232 57.345 -0.063 0.000 0.612 189 W CB -2.387 27.005 29.460 -0.113 0.000 2.140 189 W HN 0.234 nan 8.180 nan 0.000 1.420 190 S N -0.977 114.765 115.700 0.070 0.000 2.453 190 S HA -0.015 4.452 4.470 -0.004 0.000 0.231 190 S C 0.487 175.096 174.600 0.015 0.000 1.005 190 S CA 1.185 59.407 58.200 0.037 0.000 0.949 190 S CB 0.081 63.283 63.200 0.004 0.000 0.774 190 S HN 0.364 nan 8.310 nan 0.000 0.510 191 E N 0.475 120.638 120.200 -0.060 0.000 2.260 191 E HA 0.606 4.954 4.350 -0.004 0.000 0.266 191 E C -1.817 174.768 176.600 -0.025 0.000 0.887 191 E CA -0.699 55.684 56.400 -0.028 0.000 0.777 191 E CB 2.487 32.157 29.700 -0.049 0.000 1.205 191 E HN 0.047 nan 8.360 nan 0.000 0.414 192 V N 4.154 124.148 119.914 0.134 0.000 2.604 192 V HA 0.454 4.572 4.120 -0.004 0.000 0.305 192 V C -0.479 175.784 176.094 0.282 0.000 1.043 192 V CA -0.763 61.663 62.300 0.209 0.000 0.888 192 V CB 1.560 33.536 31.823 0.254 0.000 0.995 192 V HN 0.534 nan 8.190 nan 0.000 0.429 193 L N 3.906 125.325 121.223 0.327 0.000 2.329 193 L HA 0.586 4.924 4.340 -0.004 0.000 0.279 193 L C -0.888 176.182 176.870 0.335 0.000 1.014 193 L CA -0.351 54.666 54.840 0.295 0.000 0.814 193 L CB 1.996 44.194 42.059 0.231 0.000 1.257 193 L HN 0.667 nan 8.230 nan 0.000 0.424 194 W N 4.593 125.961 121.300 0.113 0.000 2.600 194 W HA 0.431 5.089 4.660 -0.003 0.000 0.325 194 W C -1.519 175.062 176.519 0.103 0.000 1.034 194 W CA -0.495 56.916 57.345 0.110 0.000 1.226 194 W CB 1.984 31.489 29.460 0.075 0.000 1.379 194 W HN 0.557 nan 8.180 nan 0.000 0.466 195 N N 4.261 122.703 118.700 -0.430 0.000 2.352 195 N HA 0.328 5.066 4.740 -0.004 0.000 0.291 195 N C -1.188 173.993 175.510 -0.549 0.000 1.040 195 N CA -0.127 52.733 53.050 -0.317 0.000 0.864 195 N CB 2.330 40.731 38.487 -0.144 0.000 1.440 195 N HN 0.392 nan 8.380 nan 0.000 0.483 196 S N -0.038 115.498 115.700 -0.273 0.000 2.579 196 S HA 0.511 4.979 4.470 -0.004 0.000 0.272 196 S C -0.867 173.778 174.600 0.074 0.000 1.141 196 S CA -0.648 57.485 58.200 -0.111 0.000 0.843 196 S CB 1.805 65.044 63.200 0.065 0.000 1.122 196 S HN 0.227 nan 8.310 nan 0.000 0.468 197 T N 2.375 116.970 114.554 0.068 0.000 3.029 197 T HA 0.274 4.622 4.350 -0.004 0.000 0.346 197 T C -0.818 173.990 174.700 0.181 0.000 1.211 197 T CA -0.166 62.005 62.100 0.118 0.000 1.009 197 T CB -0.416 68.486 68.868 0.057 0.000 1.084 197 T HN 0.610 nan 8.240 nan 0.000 0.536 198 W N 4.619 125.970 121.300 0.086 0.000 2.303 198 W HA 0.333 4.991 4.660 -0.004 0.000 0.318 198 W C -0.214 176.350 176.519 0.074 0.000 1.362 198 W CA -0.354 57.050 57.345 0.099 0.000 1.234 198 W CB 0.494 30.021 29.460 0.112 0.000 1.248 198 W HN 0.171 nan 8.180 nan 0.000 0.546 199 K N 5.591 125.690 120.400 -0.501 0.000 2.507 199 K HA 0.335 4.653 4.320 -0.004 0.000 0.252 199 K C 0.129 176.165 176.600 -0.941 0.000 0.943 199 K CA -0.752 55.243 56.287 -0.487 0.000 0.808 199 K CB 1.510 33.884 32.500 -0.210 0.000 1.142 199 K HN 0.723 nan 8.250 nan 0.000 0.426 200 G N 1.101 109.353 108.800 -0.913 0.000 2.491 200 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.238 200 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.238 200 G C 0.589 175.352 174.900 -0.229 0.000 1.277 200 G CA 0.026 44.774 45.100 -0.586 0.000 0.851 200 G HN 0.631 nan 8.290 nan 0.000 0.573 201 Y N 1.176 121.314 120.300 -0.269 0.000 2.315 201 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 201 Y C 3.008 178.821 175.900 -0.146 0.000 1.154 201 Y CA 2.182 60.160 58.100 -0.202 0.000 1.229 201 Y CB -0.222 38.128 38.460 -0.185 0.000 0.980 201 Y HN 0.585 nan 8.280 nan 0.000 0.540 202 T N -2.948 111.525 114.554 -0.135 0.000 3.113 202 T HA -0.031 4.317 4.350 -0.004 0.000 0.256 202 T C 1.048 175.663 174.700 -0.141 0.000 1.131 202 T CA 0.783 62.777 62.100 -0.176 0.000 1.074 202 T CB -0.483 68.339 68.868 -0.076 0.000 0.944 202 T HN 0.346 nan 8.240 nan 0.000 0.516 203 M N 1.291 120.820 119.600 -0.117 0.000 2.771 203 M HA 0.490 4.968 4.480 -0.004 0.000 0.341 203 M C -0.789 175.456 176.300 -0.092 0.000 1.226 203 M CA -0.323 54.931 55.300 -0.077 0.000 0.955 203 M CB 0.955 33.538 32.600 -0.029 0.000 1.318 203 M HN -0.037 nan 8.290 nan 0.000 0.514 204 V N 0.856 120.685 119.914 -0.141 0.000 2.925 204 V HA 0.330 4.448 4.120 -0.004 0.000 0.311 204 V C -0.461 175.531 176.094 -0.169 0.000 1.104 204 V CA -1.035 61.185 62.300 -0.133 0.000 0.954 204 V CB 3.181 34.931 31.823 -0.121 0.000 1.022 204 V HN 0.270 nan 8.190 nan 0.000 0.427 205 K N 3.060 123.379 120.400 -0.134 0.000 2.292 205 K HA 0.322 4.640 4.320 -0.004 0.000 0.290 205 K C 0.214 176.663 176.600 -0.252 0.000 1.083 205 K CA -0.160 56.033 56.287 -0.157 0.000 0.918 205 K CB 0.545 32.989 32.500 -0.093 0.000 1.089 205 K HN 0.862 nan 8.250 nan 0.000 0.473 206 T N -0.104 114.279 114.554 -0.286 0.000 2.913 206 T HA 0.074 4.421 4.350 -0.004 0.000 0.297 206 T C 0.245 174.689 174.700 -0.426 0.000 1.029 206 T CA -0.816 61.074 62.100 -0.350 0.000 1.104 206 T CB 0.709 69.392 68.868 -0.307 0.000 0.964 206 T HN 0.647 nan 8.240 nan 0.000 0.532 207 D N -0.072 119.922 120.400 -0.676 0.000 2.882 207 D HA -0.141 4.497 4.640 -0.004 0.000 0.229 207 D C -0.308 175.478 176.300 -0.856 0.000 1.167 207 D CA 1.476 54.958 54.000 -0.864 0.000 0.759 207 D CB -0.812 39.859 40.800 -0.216 0.000 1.088 207 D HN 0.826 nan 8.370 nan 0.000 0.425 208 D N -1.894 117.829 120.400 -1.128 0.000 2.583 208 D HA 0.364 5.002 4.640 -0.004 0.000 0.248 208 D C -0.944 174.980 176.300 -0.628 0.000 1.209 208 D CA -0.591 53.052 54.000 -0.595 0.000 0.848 208 D CB 0.649 41.345 40.800 -0.173 0.000 1.431 208 D HN -0.070 nan 8.370 nan 0.000 0.436 209 W N 1.396 122.734 121.300 0.063 0.000 2.253 209 W HA 0.319 4.977 4.660 -0.003 0.000 0.322 209 W C 0.700 177.270 176.519 0.086 0.000 1.342 209 W CA -0.219 57.259 57.345 0.222 0.000 1.218 209 W CB 0.458 30.209 29.460 0.484 0.000 1.205 209 W HN 0.013 nan 8.180 nan 0.000 0.551 210 N N 3.004 121.892 118.700 0.314 0.000 2.372 210 N HA 0.130 4.868 4.740 -0.004 0.000 0.285 210 N C -1.279 174.329 175.510 0.162 0.000 1.008 210 N CA -0.769 52.386 53.050 0.174 0.000 0.880 210 N CB 1.935 40.472 38.487 0.083 0.000 1.239 210 N HN 0.499 nan 8.380 nan 0.000 0.484 211 E N 2.947 123.210 120.200 0.106 0.000 2.115 211 E HA 0.378 4.725 4.350 -0.004 0.000 0.282 211 E C -0.902 175.755 176.600 0.094 0.000 0.987 211 E CA -0.387 56.048 56.400 0.058 0.000 0.797 211 E CB 0.698 30.414 29.700 0.027 0.000 1.086 211 E HN 0.463 nan 8.360 nan 0.000 0.397 212 I N 3.843 124.496 120.570 0.137 0.000 2.436 212 I HA 0.242 4.410 4.170 -0.004 0.000 0.289 212 I C 0.206 176.459 176.117 0.227 0.000 1.010 212 I CA -0.815 60.570 61.300 0.141 0.000 1.098 212 I CB 1.942 39.994 38.000 0.086 0.000 1.266 212 I HN 0.440 nan 8.210 nan 0.000 0.434 213 T N 3.951 118.610 114.554 0.175 0.000 2.928 213 T HA 0.794 5.141 4.350 -0.004 0.000 0.284 213 T C -0.704 174.105 174.700 0.181 0.000 1.008 213 T CA -0.731 61.489 62.100 0.201 0.000 1.057 213 T CB 2.179 71.127 68.868 0.133 0.000 1.018 213 T HN 0.407 nan 8.240 nan 0.000 0.493 214 L N 1.007 122.354 121.223 0.207 0.000 2.526 214 L HA 0.618 4.955 4.340 -0.004 0.000 0.263 214 L C -0.928 176.003 176.870 0.102 0.000 0.943 214 L CA -0.216 54.709 54.840 0.142 0.000 0.859 214 L CB 2.373 44.526 42.059 0.156 0.000 1.313 214 L HN 0.914 nan 8.230 nan 0.000 0.406 215 T N 5.103 119.687 114.554 0.049 0.000 2.794 215 T HA 0.508 4.855 4.350 -0.004 0.000 0.280 215 T C -0.634 174.055 174.700 -0.018 0.000 0.987 215 T CA -0.271 61.838 62.100 0.014 0.000 0.993 215 T CB 1.226 70.104 68.868 0.016 0.000 0.939 215 T HN 0.588 nan 8.240 nan 0.000 0.449 216 L N 6.458 127.651 121.223 -0.051 0.000 2.369 216 L HA 0.364 4.702 4.340 -0.004 0.000 0.279 216 L C -2.380 174.454 176.870 -0.061 0.000 1.108 216 L CA -1.787 53.010 54.840 -0.071 0.000 0.852 216 L CB 0.088 42.081 42.059 -0.111 0.000 1.169 216 L HN 0.334 nan 8.230 nan 0.000 0.452 217 P HA -0.023 nan 4.420 nan 0.000 0.265 217 P C 0.094 177.354 177.300 -0.066 0.000 1.187 217 P CA 0.196 63.268 63.100 -0.047 0.000 0.766 217 P CB 0.516 32.191 31.700 -0.042 0.000 0.820 218 E N 1.741 121.907 120.200 -0.057 0.000 2.409 218 E HA -0.193 4.155 4.350 -0.004 0.000 0.198 218 E C 0.909 177.460 176.600 -0.082 0.000 1.024 218 E CA 0.921 57.283 56.400 -0.063 0.000 0.861 218 E CB -0.021 29.652 29.700 -0.046 0.000 0.788 218 E HN 0.482 nan 8.360 nan 0.000 0.521 219 D N -0.829 119.516 120.400 -0.091 0.000 2.349 219 D HA -0.032 4.606 4.640 -0.004 0.000 0.214 219 D C 0.288 176.482 176.300 -0.177 0.000 1.063 219 D CA -0.102 53.830 54.000 -0.113 0.000 0.847 219 D CB -0.048 40.699 40.800 -0.089 0.000 0.933 219 D HN -0.093 nan 8.370 nan 0.000 0.513 220 V N 1.809 121.607 119.914 -0.192 0.000 2.673 220 V HA -0.054 4.064 4.120 -0.004 0.000 0.303 220 V C 0.792 176.667 176.094 -0.364 0.000 1.046 220 V CA -0.262 61.862 62.300 -0.294 0.000 1.126 220 V CB 0.703 32.396 31.823 -0.216 0.000 0.934 220 V HN 0.184 nan 8.190 nan 0.000 0.487 221 D N 7.823 127.850 120.400 -0.623 0.000 2.451 221 D HA 0.011 4.649 4.640 -0.004 0.000 0.254 221 D C -1.162 174.917 176.300 -0.368 0.000 1.204 221 D CA -1.273 52.367 54.000 -0.601 0.000 0.896 221 D CB 1.571 41.689 40.800 -1.138 0.000 1.136 221 D HN 0.333 nan 8.370 nan 0.000 0.499 222 P HA -0.096 nan 4.420 nan 0.000 0.230 222 P C 1.033 178.300 177.300 -0.055 0.000 1.158 222 P CA 0.877 63.908 63.100 -0.114 0.000 0.769 222 P CB 0.037 31.686 31.700 -0.085 0.000 0.807 223 T N -6.787 107.755 114.554 -0.020 0.000 3.065 223 T HA 0.024 4.372 4.350 -0.004 0.000 0.252 223 T C 0.391 175.190 174.700 0.165 0.000 1.099 223 T CA -0.416 61.723 62.100 0.065 0.000 1.063 223 T CB -0.589 68.330 68.868 0.084 0.000 0.948 223 T HN -0.162 nan 8.240 nan 0.000 0.506 224 W N 4.108 125.320 121.300 -0.145 0.000 2.251 224 W HA 0.383 5.042 4.660 -0.003 0.000 0.327 224 W C -2.310 174.029 176.519 -0.299 0.000 1.361 224 W CA -2.939 54.267 57.345 -0.233 0.000 1.234 224 W CB -0.137 29.181 29.460 -0.237 0.000 1.212 224 W HN 0.087 nan 8.180 nan 0.000 0.557 225 P HA 0.017 nan 4.420 nan 0.000 0.269 225 P C -0.953 176.082 177.300 -0.442 0.000 1.215 225 P CA 0.221 63.120 63.100 -0.334 0.000 0.780 225 P CB 0.845 32.306 31.700 -0.398 0.000 0.898 226 Q N 0.239 119.942 119.800 -0.162 0.000 2.347 226 Q HA 0.387 4.725 4.340 -0.004 0.000 0.271 226 Q C -0.625 175.431 176.000 0.093 0.000 1.064 226 Q CA -0.693 55.086 55.803 -0.039 0.000 0.800 226 Q CB 2.660 31.372 28.738 -0.042 0.000 1.304 226 Q HN 0.387 nan 8.270 nan 0.000 0.438 227 Q N 2.815 122.734 119.800 0.199 0.000 2.290 227 Q HA 0.548 4.886 4.340 -0.004 0.000 0.259 227 Q C -1.411 174.639 176.000 0.084 0.000 0.941 227 Q CA -0.312 55.615 55.803 0.206 0.000 0.912 227 Q CB 1.341 30.322 28.738 0.405 0.000 1.244 227 Q HN 0.645 nan 8.270 nan 0.000 0.441 228 M N 3.406 122.959 119.600 -0.079 0.000 2.383 228 M HA 0.746 5.223 4.480 -0.004 0.000 0.325 228 M C -0.874 175.201 176.300 -0.374 0.000 1.092 228 M CA -0.264 54.906 55.300 -0.216 0.000 0.961 228 M CB 1.749 34.290 32.600 -0.097 0.000 1.672 228 M HN 0.818 nan 8.290 nan 0.000 0.438 229 G N 3.778 112.088 108.800 -0.817 0.000 2.489 229 G HA2 0.547 4.505 3.960 -0.004 0.000 0.305 229 G HA3 0.547 4.505 3.960 -0.004 0.000 0.305 229 G C -2.111 172.418 174.900 -0.618 0.000 1.311 229 G CA -0.778 43.960 45.100 -0.603 0.000 0.813 229 G HN 0.701 nan 8.290 nan 0.000 0.480 230 I N 0.713 121.179 120.570 -0.173 0.000 2.466 230 I HA 0.427 4.595 4.170 -0.004 0.000 0.289 230 I C -0.232 176.106 176.117 0.368 0.000 1.026 230 I CA -0.503 60.826 61.300 0.049 0.000 1.078 230 I CB 2.254 40.277 38.000 0.038 0.000 1.249 230 I HN 0.487 nan 8.210 nan 0.000 0.429 231 Q N 5.760 125.864 119.800 0.507 0.000 2.316 231 Q HA 0.624 4.962 4.340 -0.004 0.000 0.264 231 Q C -1.740 174.486 176.000 0.377 0.000 0.987 231 Q CA -0.668 55.426 55.803 0.486 0.000 0.852 231 Q CB 2.189 31.182 28.738 0.424 0.000 1.287 231 Q HN 0.520 nan 8.270 nan 0.000 0.448 232 V N 4.158 124.299 119.914 0.378 0.000 2.459 232 V HA 0.269 4.387 4.120 -0.004 0.000 0.295 232 V C -0.359 175.814 176.094 0.131 0.000 1.029 232 V CA -0.700 61.721 62.300 0.200 0.000 0.874 232 V CB 1.535 33.456 31.823 0.163 0.000 0.985 232 V HN 0.790 nan 8.190 nan 0.000 0.438 233 Q N 3.185 123.016 119.800 0.052 0.000 2.296 233 Q HA 0.435 4.773 4.340 -0.004 0.000 0.257 233 Q C -0.091 175.882 176.000 -0.044 0.000 0.942 233 Q CA -0.436 55.389 55.803 0.036 0.000 0.939 233 Q CB 1.437 30.218 28.738 0.072 0.000 1.198 233 Q HN 0.947 nan 8.270 nan 0.000 0.429 234 T N 0.976 115.517 114.554 -0.021 0.000 2.929 234 T HA 0.540 4.888 4.350 -0.004 0.000 0.284 234 T C 0.776 175.444 174.700 -0.054 0.000 1.014 234 T CA -0.684 61.375 62.100 -0.068 0.000 1.051 234 T CB 0.790 69.665 68.868 0.012 0.000 1.028 234 T HN 0.678 nan 8.240 nan 0.000 0.485 235 I N -2.512 118.009 120.570 -0.082 0.000 4.439 235 I HA 0.577 4.745 4.170 -0.004 0.000 0.331 235 I C -0.227 175.865 176.117 -0.041 0.000 1.345 235 I CA -0.410 60.859 61.300 -0.051 0.000 1.193 235 I CB 0.645 38.614 38.000 -0.052 0.000 1.221 235 I HN 0.474 nan 8.210 nan 0.000 0.429 236 D N 0.829 121.200 120.400 -0.049 0.000 2.643 236 D HA 0.329 4.967 4.640 -0.004 0.000 0.283 236 D C -1.039 175.252 176.300 -0.015 0.000 1.242 236 D CA -0.470 53.511 54.000 -0.030 0.000 0.863 236 D CB 1.849 42.628 40.800 -0.036 0.000 1.382 236 D HN 0.114 nan 8.370 nan 0.000 0.444 237 E N -0.312 119.885 120.200 -0.005 0.000 2.418 237 E HA 0.494 4.841 4.350 -0.004 0.000 0.261 237 E C 0.122 176.732 176.600 0.017 0.000 1.070 237 E CA 0.250 56.655 56.400 0.008 0.000 0.931 237 E CB 0.720 30.422 29.700 0.003 0.000 0.954 237 E HN 0.561 nan 8.360 nan 0.000 0.439 238 G N 1.383 110.207 108.800 0.040 0.000 2.350 238 G HA2 0.083 4.040 3.960 -0.004 0.000 0.304 238 G HA3 0.083 4.040 3.960 -0.004 0.000 0.304 238 G C -1.703 173.256 174.900 0.098 0.000 1.421 238 G CA -0.911 44.228 45.100 0.063 0.000 0.934 238 G HN 0.473 nan 8.290 nan 0.000 0.632 239 E N -0.407 119.842 120.200 0.082 0.000 2.199 239 E HA 0.725 5.073 4.350 -0.004 0.000 0.265 239 E C -1.005 175.650 176.600 0.092 0.000 0.882 239 E CA -0.972 55.432 56.400 0.007 0.000 0.759 239 E CB 1.228 30.900 29.700 -0.048 0.000 1.148 239 E HN 0.705 nan 8.360 nan 0.000 0.412 240 F N 0.207 120.071 119.950 -0.144 0.000 2.599 240 F HA 0.639 5.164 4.527 -0.004 0.000 0.311 240 F C -1.010 174.673 175.800 -0.195 0.000 1.076 240 F CA -0.949 56.966 58.000 -0.142 0.000 0.937 240 F CB 1.777 40.678 39.000 -0.164 0.000 1.282 240 F HN 0.054 nan 8.300 nan 0.000 0.460 241 T N 3.486 118.028 114.554 -0.021 0.000 2.812 241 T HA 0.650 4.998 4.350 -0.004 0.000 0.282 241 T C -0.590 174.089 174.700 -0.034 0.000 0.990 241 T CA -0.308 61.682 62.100 -0.183 0.000 0.960 241 T CB 1.143 69.891 68.868 -0.199 0.000 0.948 241 T HN 0.562 nan 8.240 nan 0.000 0.438 242 I N 2.990 123.473 120.570 -0.145 0.000 2.441 242 I HA 0.447 4.615 4.170 -0.004 0.000 0.295 242 I C -1.001 175.105 176.117 -0.020 0.000 0.994 242 I CA -0.964 60.388 61.300 0.087 0.000 1.144 242 I CB 1.407 39.501 38.000 0.155 0.000 1.314 242 I HN 0.577 nan 8.210 nan 0.000 0.445 243 Y N 4.688 125.104 120.300 0.192 0.000 2.360 243 Y HA 0.615 5.163 4.550 -0.004 0.000 0.337 243 Y C -0.224 175.853 175.900 0.296 0.000 1.039 243 Y CA -0.791 57.391 58.100 0.136 0.000 1.109 243 Y CB 1.762 40.171 38.460 -0.085 0.000 1.201 243 Y HN 0.109 nan 8.280 nan 0.000 0.458 244 V N 3.171 123.331 119.914 0.409 0.000 2.638 244 V HA 0.503 4.620 4.120 -0.004 0.000 0.306 244 V C -1.028 175.235 176.094 0.283 0.000 1.052 244 V CA -0.605 61.909 62.300 0.357 0.000 0.885 244 V CB 1.892 33.763 31.823 0.080 0.000 0.999 244 V HN 0.779 nan 8.190 nan 0.000 0.424 245 D N 2.732 123.352 120.400 0.367 0.000 2.599 245 D HA 0.674 5.312 4.640 -0.004 0.000 0.252 245 D C 0.078 176.510 176.300 0.220 0.000 1.232 245 D CA 0.293 54.485 54.000 0.320 0.000 0.819 245 D CB 2.142 43.084 40.800 0.237 0.000 1.401 245 D HN 1.151 nan 8.370 nan 0.000 0.429 246 A N 1.305 124.272 122.820 0.245 0.000 2.687 246 A HA -0.200 4.118 4.320 -0.004 0.000 0.299 246 A C 0.133 177.731 177.584 0.023 0.000 1.497 246 A CA 0.790 52.883 52.037 0.094 0.000 0.751 246 A CB -2.376 16.688 19.000 0.107 0.000 1.048 246 A HN 0.446 nan 8.150 nan 0.000 0.464 247 I N 0.509 121.132 120.570 0.088 0.000 2.533 247 I HA 0.353 4.521 4.170 -0.004 0.000 0.284 247 I C 0.496 176.603 176.117 -0.017 0.000 1.109 247 I CA 0.356 61.655 61.300 -0.002 0.000 1.412 247 I CB 0.588 38.610 38.000 0.037 0.000 1.396 247 I HN 0.452 nan 8.210 nan 0.000 0.543 248 D N 5.920 126.297 120.400 -0.039 0.000 2.753 248 D HA 0.630 5.267 4.640 -0.004 0.000 0.224 248 D C -1.640 174.721 176.300 0.102 0.000 1.213 248 D CA -0.234 53.676 54.000 -0.149 0.000 0.833 248 D CB 1.746 42.463 40.800 -0.137 0.000 1.607 248 D HN 0.410 nan 8.370 nan 0.000 0.463 249 W N 1.667 122.918 121.300 -0.083 0.000 3.066 249 W HA 0.545 5.202 4.660 -0.005 0.000 0.330 249 W C -1.876 174.609 176.519 -0.057 0.000 1.253 249 W CA -1.052 56.256 57.345 -0.062 0.000 1.187 249 W CB 0.407 29.832 29.460 -0.057 0.000 1.434 249 W HN 0.250 nan 8.180 nan 0.000 0.572 250 L N 3.461 124.796 121.223 0.186 0.000 2.319 250 L HA 0.330 4.668 4.340 -0.004 0.000 0.280 250 L C 0.351 177.320 176.870 0.165 0.000 1.099 250 L CA 0.227 55.115 54.840 0.080 0.000 0.828 250 L CB 0.454 42.548 42.059 0.058 0.000 1.150 250 L HN 0.784 nan 8.230 nan 0.000 0.442 251 E N 0.000 120.234 120.200 0.056 0.000 2.725 251 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 251 E CA 0.000 56.450 56.400 0.084 0.000 0.976 251 E CB 0.000 29.753 29.700 0.088 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440