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 2cai_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESILMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRAATPF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.345 176.300 0.076 0.000 2.045 4 D CA 0.000 54.034 54.000 0.056 0.000 0.868 4 D CB 0.000 40.829 40.800 0.049 0.000 0.688 5 H N 2.395 121.456 119.070 -0.016 0.000 2.819 5 H HA 0.394 4.950 4.556 -0.000 0.000 0.303 5 H C -0.421 174.898 175.328 -0.015 0.000 1.058 5 H CA 0.246 56.285 56.048 -0.014 0.000 1.471 5 H CB 0.623 30.366 29.762 -0.032 0.000 1.480 5 H HN 0.310 nan 8.280 nan 0.000 0.517 6 I N 6.063 126.390 120.570 -0.405 0.000 2.339 6 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 6 I C 0.002 175.907 176.117 -0.354 0.000 0.994 6 I CA -0.438 60.705 61.300 -0.261 0.000 1.191 6 I CB 1.408 39.358 38.000 -0.083 0.000 1.343 6 I HN 0.344 nan 8.210 nan 0.000 0.458 7 K N 6.457 126.723 120.400 -0.222 0.000 2.413 7 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 7 K C -1.470 175.134 176.600 0.007 0.000 0.946 7 K CA -0.541 55.696 56.287 -0.083 0.000 0.823 7 K CB 1.955 34.434 32.500 -0.034 0.000 1.109 7 K HN 0.378 nan 8.250 nan 0.000 0.427 8 V N 6.398 126.382 119.914 0.117 0.000 2.370 8 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 8 V C -0.032 176.222 176.094 0.267 0.000 1.029 8 V CA -0.680 61.724 62.300 0.174 0.000 0.870 8 V CB 1.101 33.004 31.823 0.134 0.000 0.984 8 V HN 0.639 nan 8.190 nan 0.000 0.451 9 I N 6.933 127.630 120.570 0.213 0.000 2.406 9 I HA 0.673 4.843 4.170 -0.000 0.000 0.290 9 I C -0.696 175.439 176.117 0.030 0.000 0.999 9 I CA -0.602 60.728 61.300 0.050 0.000 1.124 9 I CB 1.391 39.448 38.000 0.094 0.000 1.289 9 I HN 0.781 nan 8.210 nan 0.000 0.441 10 Y N 2.535 122.714 120.300 -0.202 0.000 2.713 10 Y HA 0.502 5.052 4.550 -0.000 0.000 0.335 10 Y C -0.753 174.907 175.900 -0.399 0.000 1.222 10 Y CA -1.237 56.669 58.100 -0.322 0.000 1.061 10 Y CB 0.545 38.938 38.460 -0.112 0.000 1.314 10 Y HN 0.286 nan 8.280 nan 0.000 0.453 11 F N 0.555 120.552 119.950 0.080 0.000 2.317 11 F HA 0.274 4.801 4.527 -0.000 0.000 0.290 11 F C 0.061 175.901 175.800 0.066 0.000 1.075 11 F CA 0.265 58.236 58.000 -0.048 0.000 1.380 11 F CB 0.237 39.171 39.000 -0.110 0.000 1.093 11 F HN 0.436 nan 8.300 nan 0.000 0.524 12 N N -0.564 118.375 118.700 0.399 0.000 2.448 12 N HA 0.268 5.008 4.740 -0.000 0.000 0.279 12 N C 0.709 176.364 175.510 0.242 0.000 1.025 12 N CA -0.154 53.062 53.050 0.276 0.000 0.898 12 N CB 1.768 40.359 38.487 0.175 0.000 1.303 12 N HN 0.078 nan 8.380 nan 0.000 0.495 13 G N 1.219 110.158 108.800 0.232 0.000 2.469 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 13 G C 1.069 175.927 174.900 -0.069 0.000 1.136 13 G CA 0.749 45.821 45.100 -0.048 0.000 0.759 13 G HN 0.476 nan 8.290 nan 0.000 0.562 14 R N 0.652 121.175 120.500 0.038 0.000 2.426 14 R HA 0.220 4.560 4.340 -0.000 0.000 0.263 14 R C 1.486 177.923 176.300 0.229 0.000 0.961 14 R CA 0.086 56.227 56.100 0.068 0.000 1.086 14 R CB 0.549 30.882 30.300 0.056 0.000 1.186 14 R HN 0.308 nan 8.270 nan 0.000 0.537 15 G N 0.409 109.315 108.800 0.176 0.000 2.666 15 G HA2 0.012 3.972 3.960 -0.000 0.000 0.207 15 G HA3 0.012 3.972 3.960 -0.000 0.000 0.207 15 G C 0.619 175.633 174.900 0.191 0.000 1.481 15 G CA -0.458 44.778 45.100 0.226 0.000 1.071 15 G HN 0.110 nan 8.290 nan 0.000 0.572 16 R N -0.344 120.259 120.500 0.172 0.000 2.148 16 R HA 0.015 4.355 4.340 -0.000 0.000 0.227 16 R C 2.564 178.899 176.300 0.058 0.000 1.103 16 R CA 1.064 57.254 56.100 0.150 0.000 0.983 16 R CB -0.268 30.112 30.300 0.135 0.000 0.874 16 R HN 0.371 nan 8.270 nan 0.000 0.451 17 A N 0.924 123.736 122.820 -0.012 0.000 2.168 17 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 17 A C 1.888 179.372 177.584 -0.167 0.000 1.152 17 A CA 0.760 52.730 52.037 -0.113 0.000 0.716 17 A CB -0.279 18.582 19.000 -0.231 0.000 0.794 17 A HN 0.367 nan 8.150 nan 0.000 0.465 18 E N 0.763 120.895 120.200 -0.113 0.000 2.085 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 18 E C 2.163 178.713 176.600 -0.084 0.000 0.994 18 E CA 1.649 57.987 56.400 -0.103 0.000 0.801 18 E CB -0.079 29.586 29.700 -0.058 0.000 0.743 18 E HN 0.772 nan 8.360 nan 0.000 0.453 19 S N 0.087 115.751 115.700 -0.059 0.000 2.402 19 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 19 S C 1.987 176.536 174.600 -0.085 0.000 1.021 19 S CA 0.930 59.098 58.200 -0.054 0.000 0.974 19 S CB -0.466 62.720 63.200 -0.023 0.000 0.800 19 S HN 0.282 nan 8.310 nan 0.000 0.484 20 I N 0.827 121.333 120.570 -0.106 0.000 2.133 20 I HA -0.113 4.057 4.170 -0.000 0.000 0.238 20 I C 2.343 178.298 176.117 -0.270 0.000 1.074 20 I CA 0.758 61.969 61.300 -0.148 0.000 1.342 20 I CB -0.510 37.411 38.000 -0.131 0.000 1.053 20 I HN 0.236 nan 8.210 nan 0.000 0.404 21 L N 0.144 121.178 121.223 -0.316 0.000 1.990 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 21 L C 2.545 179.185 176.870 -0.383 0.000 1.072 21 L CA 2.097 56.674 54.840 -0.438 0.000 0.755 21 L CB -0.869 41.055 42.059 -0.225 0.000 0.889 21 L HN 0.260 nan 8.230 nan 0.000 0.432 22 M N -1.870 117.613 119.600 -0.195 0.000 2.229 22 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 22 M C 1.999 178.196 176.300 -0.172 0.000 1.063 22 M CA 1.631 56.841 55.300 -0.150 0.000 1.114 22 M CB -0.507 32.075 32.600 -0.030 0.000 1.387 22 M HN 0.276 nan 8.290 nan 0.000 0.420 23 T N 1.126 115.581 114.554 -0.166 0.000 2.777 23 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 23 T C 1.817 176.404 174.700 -0.187 0.000 1.040 23 T CA 1.013 63.032 62.100 -0.135 0.000 1.141 23 T CB -0.274 68.538 68.868 -0.093 0.000 0.868 23 T HN 0.303 nan 8.240 nan 0.000 0.444 24 L N 0.687 121.749 121.223 -0.269 0.000 2.017 24 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 24 L C 2.695 179.445 176.870 -0.199 0.000 1.073 24 L CA 0.972 55.643 54.840 -0.281 0.000 0.745 24 L CB -0.862 40.913 42.059 -0.474 0.000 0.894 24 L HN 0.121 nan 8.230 nan 0.000 0.432 25 V N 0.274 120.046 119.914 -0.236 0.000 2.231 25 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 25 V C 2.777 178.781 176.094 -0.150 0.000 1.054 25 V CA 2.082 64.250 62.300 -0.221 0.000 1.015 25 V CB -0.935 30.579 31.823 -0.515 0.000 0.638 25 V HN 0.520 nan 8.190 nan 0.000 0.444 26 A N -0.368 122.370 122.820 -0.138 0.000 1.978 26 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 26 A C 2.266 179.795 177.584 -0.092 0.000 1.170 26 A CA 2.056 54.041 52.037 -0.086 0.000 0.636 26 A CB -0.649 18.313 19.000 -0.063 0.000 0.810 26 A HN 0.639 nan 8.150 nan 0.000 0.448 27 A N -1.736 120.993 122.820 -0.151 0.000 2.167 27 A HA 0.392 4.712 4.320 -0.000 0.000 0.214 27 A C 1.829 179.285 177.584 -0.214 0.000 1.151 27 A CA 1.232 53.135 52.037 -0.224 0.000 0.735 27 A CB -0.959 17.746 19.000 -0.493 0.000 0.802 27 A HN 1.932 nan 8.150 nan 0.000 0.467 28 G N -0.961 107.749 108.800 -0.149 0.000 2.198 28 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 28 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 28 G C -0.008 174.828 174.900 -0.106 0.000 1.042 28 G CA 0.217 45.258 45.100 -0.099 0.000 0.791 28 G HN 0.851 nan 8.290 nan 0.000 0.502 29 V N 0.385 120.216 119.914 -0.139 0.000 2.383 29 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 29 V C 0.752 176.877 176.094 0.051 0.000 1.036 29 V CA -0.828 61.419 62.300 -0.089 0.000 0.889 29 V CB 1.149 32.863 31.823 -0.182 0.000 0.985 29 V HN 0.455 nan 8.190 nan 0.000 0.459 30 N N 4.269 122.987 118.700 0.030 0.000 2.518 30 N HA 0.501 5.241 4.740 -0.000 0.000 0.266 30 N C -0.874 174.679 175.510 0.073 0.000 1.196 30 N CA -0.134 52.920 53.050 0.007 0.000 0.947 30 N CB 0.505 38.982 38.487 -0.016 0.000 1.098 30 N HN 0.796 nan 8.380 nan 0.000 0.450 31 Y N -1.976 118.274 120.300 -0.084 0.000 2.624 31 Y HA 0.430 4.980 4.550 0.000 0.000 0.334 31 Y C -1.189 174.662 175.900 -0.081 0.000 1.155 31 Y CA -1.352 56.670 58.100 -0.130 0.000 1.046 31 Y CB 1.008 39.399 38.460 -0.115 0.000 1.316 31 Y HN 0.409 nan 8.280 nan 0.000 0.457 32 E N 2.052 122.237 120.200 -0.025 0.000 2.216 32 E HA 0.227 4.577 4.350 -0.000 0.000 0.279 32 E C -1.276 175.441 176.600 0.195 0.000 0.997 32 E CA -0.711 55.703 56.400 0.023 0.000 0.817 32 E CB 0.893 30.641 29.700 0.080 0.000 1.096 32 E HN 0.714 nan 8.360 nan 0.000 0.393 33 D N 3.761 124.264 120.400 0.172 0.000 2.225 33 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 33 D C -0.628 175.721 176.300 0.080 0.000 1.096 33 D CA 0.106 54.263 54.000 0.262 0.000 0.863 33 D CB 1.434 42.410 40.800 0.293 0.000 1.156 33 D HN 0.472 nan 8.370 nan 0.000 0.450 34 E N 2.444 122.619 120.200 -0.042 0.000 2.593 34 E HA 0.068 4.418 4.350 -0.000 0.000 0.232 34 E C -0.623 175.664 176.600 -0.522 0.000 1.026 34 E CA -0.740 55.563 56.400 -0.162 0.000 0.772 34 E CB 0.700 30.372 29.700 -0.047 0.000 1.310 34 E HN 0.201 nan 8.360 nan 0.000 0.413 35 R N 5.136 125.292 120.500 -0.574 0.000 2.298 35 R HA 0.194 4.534 4.340 -0.000 0.000 0.310 35 R C -0.703 175.434 176.300 -0.270 0.000 1.068 35 R CA -0.225 55.472 56.100 -0.672 0.000 0.957 35 R CB 0.399 30.487 30.300 -0.354 0.000 1.003 35 R HN 0.457 nan 8.270 nan 0.000 0.454 36 I N 4.171 124.616 120.570 -0.210 0.000 2.339 36 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 36 I C 0.857 177.066 176.117 0.153 0.000 0.994 36 I CA -0.437 60.881 61.300 0.030 0.000 1.191 36 I CB 1.102 39.162 38.000 0.100 0.000 1.343 36 I HN 0.626 nan 8.210 nan 0.000 0.458 37 S N 5.179 120.957 115.700 0.130 0.000 2.600 37 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 37 S C 1.068 175.826 174.600 0.262 0.000 1.325 37 S CA -0.238 58.015 58.200 0.088 0.000 1.002 37 S CB 0.691 63.929 63.200 0.063 0.000 0.921 37 S HN 0.355 nan 8.310 nan 0.000 0.554 38 F N 1.152 121.175 119.950 0.122 0.000 2.250 38 F HA -0.075 4.452 4.527 0.000 0.000 0.301 38 F C 2.707 178.595 175.800 0.147 0.000 1.077 38 F CA 1.536 59.587 58.000 0.086 0.000 1.348 38 F CB -1.036 37.961 39.000 -0.005 0.000 1.040 38 F HN 0.863 nan 8.300 nan 0.000 0.509 39 Q N 0.000 119.990 119.800 0.317 0.000 2.187 39 Q HA -0.139 4.200 4.340 -0.000 0.000 0.199 39 Q C 1.113 177.233 176.000 0.199 0.000 0.957 39 Q CA 1.589 57.517 55.803 0.208 0.000 0.857 39 Q CB -0.102 28.721 28.738 0.142 0.000 0.929 39 Q HN 0.251 nan 8.270 nan 0.000 0.453 40 D N -0.167 120.375 120.400 0.236 0.000 2.348 40 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 40 D C 1.312 177.789 176.300 0.295 0.000 0.998 40 D CA 0.108 54.236 54.000 0.213 0.000 0.873 40 D CB -0.337 40.573 40.800 0.184 0.000 0.925 40 D HN 0.441 nan 8.370 nan 0.000 0.524 41 W N 2.935 124.353 121.300 0.197 0.000 2.333 41 W HA -0.107 4.553 4.660 -0.000 0.000 0.316 41 W C -1.498 175.109 176.519 0.147 0.000 1.215 41 W CA 0.525 58.017 57.345 0.245 0.000 1.278 41 W CB -0.866 28.819 29.460 0.375 0.000 1.154 41 W HN -0.077 nan 8.180 nan 0.000 0.486 42 P HA 0.081 nan 4.420 nan 0.000 0.263 42 P C -0.283 176.908 177.300 -0.181 0.000 1.601 42 P CA 1.062 63.980 63.100 -0.303 0.000 1.161 42 P CB 0.728 32.343 31.700 -0.143 0.000 1.730 43 K N 2.180 122.443 120.400 -0.228 0.000 3.152 43 K HA 0.054 4.374 4.320 -0.000 0.000 0.247 43 K C 0.757 177.296 176.600 -0.102 0.000 2.313 43 K CA -0.139 56.081 56.287 -0.112 0.000 1.484 43 K CB 0.401 32.886 32.500 -0.025 0.000 2.590 43 K HN -0.024 nan 8.250 nan 0.000 0.508 44 I N 0.691 121.212 120.570 -0.081 0.000 4.881 44 I HA -0.505 3.665 4.170 -0.000 0.000 0.039 44 I C 1.629 177.577 176.117 -0.283 0.000 0.634 44 I CA 2.491 63.743 61.300 -0.081 0.000 0.341 44 I CB -1.974 36.056 38.000 0.049 0.000 0.396 44 I HN 0.442 nan 8.210 nan 0.000 0.151 45 K N 2.324 122.267 120.400 -0.762 0.000 2.059 45 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 45 K C 0.226 176.542 176.600 -0.473 0.000 1.050 45 K CA 3.016 58.585 56.287 -1.196 0.000 0.927 45 K CB -1.139 30.417 32.500 -1.575 0.000 0.714 45 K HN 0.526 nan 8.250 nan 0.000 0.447 46 P HA -0.133 nan 4.420 nan 0.000 0.218 46 P C 1.343 178.558 177.300 -0.142 0.000 1.148 46 P CA 1.929 64.914 63.100 -0.192 0.000 0.822 46 P CB -0.345 31.267 31.700 -0.148 0.000 0.784 47 T N -1.621 112.862 114.554 -0.119 0.000 2.995 47 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 47 T C 0.799 175.439 174.700 -0.100 0.000 1.091 47 T CA 0.819 62.889 62.100 -0.050 0.000 1.128 47 T CB -0.492 68.389 68.868 0.021 0.000 0.891 47 T HN 0.231 nan 8.240 nan 0.000 0.492 48 I N 3.325 123.800 120.570 -0.158 0.000 2.339 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 48 I C -2.279 173.603 176.117 -0.391 0.000 0.994 48 I CA -2.698 58.410 61.300 -0.320 0.000 1.191 48 I CB 1.755 39.742 38.000 -0.022 0.000 1.343 48 I HN -0.125 nan 8.210 nan 0.000 0.458 49 P HA 0.227 nan 4.420 nan 0.000 0.276 49 P C -0.347 176.773 177.300 -0.300 0.000 1.235 49 P CA -0.170 62.648 63.100 -0.470 0.000 0.772 49 P CB 1.178 32.508 31.700 -0.616 0.000 0.871 50 G N 1.348 110.063 108.800 -0.140 0.000 2.782 50 G HA2 0.543 4.503 3.960 -0.000 0.000 0.280 50 G HA3 0.543 4.503 3.960 -0.000 0.000 0.280 50 G C -0.496 174.395 174.900 -0.014 0.000 1.526 50 G CA -0.768 44.276 45.100 -0.095 0.000 1.083 50 G HN 0.586 nan 8.290 nan 0.000 0.552 51 G N 1.986 110.819 108.800 0.055 0.000 3.948 51 G HA2 0.547 4.507 3.960 -0.000 0.000 0.300 51 G HA3 0.547 4.507 3.960 -0.000 0.000 0.300 51 G C -0.245 174.844 174.900 0.315 0.000 1.318 51 G CA -0.586 44.581 45.100 0.112 0.000 0.768 51 G HN 0.557 nan 8.290 nan 0.000 0.504 52 R N 0.744 121.377 120.500 0.221 0.000 2.744 52 R HA 0.648 4.988 4.340 -0.000 0.000 0.279 52 R C -0.830 175.521 176.300 0.085 0.000 0.977 52 R CA -0.793 55.420 56.100 0.187 0.000 0.906 52 R CB 2.531 32.900 30.300 0.115 0.000 1.197 52 R HN 0.223 nan 8.270 nan 0.000 0.463 53 L N 1.946 123.147 121.223 -0.036 0.000 2.322 53 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 53 L C -2.083 174.768 176.870 -0.032 0.000 1.012 53 L CA -2.369 52.379 54.840 -0.154 0.000 0.815 53 L CB 1.570 43.225 42.059 -0.673 0.000 1.295 53 L HN 0.278 nan 8.230 nan 0.000 0.438 54 P HA 0.254 nan 4.420 nan 0.000 0.268 54 P C -1.232 176.109 177.300 0.069 0.000 1.208 54 P CA -0.150 62.963 63.100 0.022 0.000 0.777 54 P CB 0.725 32.459 31.700 0.056 0.000 0.875 55 A N 1.479 124.372 122.820 0.122 0.000 2.515 55 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 55 A C -1.338 176.382 177.584 0.226 0.000 1.059 55 A CA -0.550 51.626 52.037 0.231 0.000 0.698 55 A CB 1.390 20.606 19.000 0.361 0.000 1.289 55 A HN 0.287 nan 8.150 nan 0.000 0.404 56 V N 2.027 122.059 119.914 0.198 0.000 2.448 56 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 56 V C 0.031 176.048 176.094 -0.127 0.000 1.025 56 V CA -0.632 61.695 62.300 0.045 0.000 0.859 56 V CB 1.619 33.448 31.823 0.011 0.000 0.988 56 V HN 0.873 nan 8.190 nan 0.000 0.431 57 K N 5.592 125.760 120.400 -0.387 0.000 2.240 57 K HA 0.553 4.873 4.320 -0.000 0.000 0.271 57 K C -1.062 175.285 176.600 -0.422 0.000 1.018 57 K CA -0.562 55.223 56.287 -0.836 0.000 0.874 57 K CB 0.823 32.706 32.500 -1.029 0.000 1.098 57 K HN 0.548 nan 8.250 nan 0.000 0.458 58 I N 4.341 124.689 120.570 -0.370 0.000 2.339 58 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 58 I C -0.346 175.692 176.117 -0.131 0.000 0.994 58 I CA -0.583 60.610 61.300 -0.178 0.000 1.191 58 I CB 1.459 39.393 38.000 -0.109 0.000 1.343 58 I HN 0.579 nan 8.210 nan 0.000 0.458 59 T N 4.797 119.326 114.554 -0.042 0.000 2.779 59 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 59 T C -0.042 174.671 174.700 0.023 0.000 0.987 59 T CA -0.759 61.341 62.100 -0.000 0.000 0.966 59 T CB 1.650 70.534 68.868 0.026 0.000 0.933 59 T HN 0.594 nan 8.240 nan 0.000 0.442 60 D N 1.865 122.275 120.400 0.017 0.000 2.447 60 D HA 0.125 4.765 4.640 -0.000 0.000 0.265 60 D C 0.969 177.228 176.300 -0.068 0.000 1.250 60 D CA -0.776 53.227 54.000 0.004 0.000 1.046 60 D CB 0.496 41.328 40.800 0.052 0.000 1.095 60 D HN 0.165 nan 8.370 nan 0.000 0.555 61 N N -0.962 117.668 118.700 -0.116 0.000 2.453 61 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 61 N C 0.711 175.966 175.510 -0.425 0.000 1.041 61 N CA 0.741 53.638 53.050 -0.255 0.000 0.900 61 N CB -0.185 38.122 38.487 -0.301 0.000 0.961 61 N HN 0.477 nan 8.380 nan 0.000 0.443 62 H N -0.875 118.061 119.070 -0.223 0.000 2.520 62 H HA 0.224 4.780 4.556 0.000 0.000 0.284 62 H C 1.174 176.261 175.328 -0.402 0.000 1.037 62 H CA 0.537 56.386 56.048 -0.333 0.000 1.168 62 H CB 0.580 30.076 29.762 -0.442 0.000 1.497 62 H HN 0.260 nan 8.280 nan 0.000 0.547 63 G N 1.154 109.839 108.800 -0.193 0.000 2.176 63 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 63 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 63 G C -0.072 174.834 174.900 0.009 0.000 0.979 63 G CA -0.063 44.987 45.100 -0.083 0.000 0.641 63 G HN 0.579 nan 8.290 nan 0.000 0.530 64 H N -0.325 118.778 119.070 0.055 0.000 2.764 64 H HA 0.446 5.002 4.556 0.000 0.000 0.341 64 H C 0.036 175.370 175.328 0.009 0.000 1.072 64 H CA -0.350 55.722 56.048 0.040 0.000 1.444 64 H CB 1.496 31.286 29.762 0.046 0.000 1.458 64 H HN 0.125 nan 8.280 nan 0.000 0.572 65 V N 4.236 124.230 119.914 0.134 0.000 2.417 65 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 65 V C -0.010 176.081 176.094 -0.004 0.000 1.024 65 V CA -0.699 61.602 62.300 0.002 0.000 0.861 65 V CB 1.343 33.167 31.823 0.003 0.000 0.985 65 V HN 0.722 nan 8.190 nan 0.000 0.436 66 K N 3.313 123.646 120.400 -0.111 0.000 2.259 66 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 66 K C -1.579 174.899 176.600 -0.204 0.000 0.942 66 K CA -0.451 55.803 56.287 -0.055 0.000 0.816 66 K CB 2.201 34.685 32.500 -0.027 0.000 1.155 66 K HN 0.565 nan 8.250 nan 0.000 0.428 67 W N 2.921 124.223 121.300 0.004 0.000 2.627 67 W HA 0.510 5.170 4.660 0.000 0.000 0.339 67 W C -0.463 176.045 176.519 -0.018 0.000 1.058 67 W CA -0.610 56.738 57.345 0.004 0.000 1.223 67 W CB 1.290 30.760 29.460 0.016 0.000 1.389 67 W HN 0.197 nan 8.180 nan 0.000 0.541 68 M N 3.867 123.608 119.600 0.235 0.000 2.395 68 M HA 0.656 5.136 4.480 -0.000 0.000 0.307 68 M C -0.424 175.975 176.300 0.165 0.000 1.091 68 M CA -1.127 54.250 55.300 0.128 0.000 0.919 68 M CB 1.669 34.288 32.600 0.030 0.000 1.662 68 M HN 0.242 nan 8.290 nan 0.000 0.440 69 V N -1.114 118.868 119.914 0.112 0.000 3.158 69 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 69 V C -0.735 175.399 176.094 0.067 0.000 1.181 69 V CA -0.900 61.457 62.300 0.095 0.000 1.054 69 V CB 1.821 33.691 31.823 0.079 0.000 1.085 69 V HN 0.935 nan 8.190 nan 0.000 0.446 70 E N 0.519 120.755 120.200 0.061 0.000 5.777 70 E HA -0.132 4.218 4.350 -0.000 0.000 0.177 70 E C 0.708 177.343 176.600 0.057 0.000 1.390 70 E CA 0.760 57.193 56.400 0.055 0.000 1.310 70 E CB -1.311 28.419 29.700 0.049 0.000 0.995 70 E HN 0.949 nan 8.360 nan 0.000 0.328 71 S N 2.946 118.680 115.700 0.058 0.000 2.359 71 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 71 S C 1.731 176.361 174.600 0.050 0.000 1.039 71 S CA 1.576 59.806 58.200 0.051 0.000 1.042 71 S CB -0.108 63.125 63.200 0.055 0.000 0.915 71 S HN 0.577 nan 8.310 nan 0.000 0.439 72 L N 0.731 121.988 121.223 0.058 0.000 2.291 72 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 72 L C 2.589 179.496 176.870 0.061 0.000 1.120 72 L CA 0.749 55.621 54.840 0.054 0.000 0.799 72 L CB -0.577 41.516 42.059 0.056 0.000 0.925 72 L HN 0.319 nan 8.230 nan 0.000 0.446 73 A N 0.530 123.390 122.820 0.065 0.000 1.897 73 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 73 A C 2.178 179.822 177.584 0.100 0.000 1.181 73 A CA 0.997 53.080 52.037 0.077 0.000 0.620 73 A CB -0.392 18.646 19.000 0.063 0.000 0.821 73 A HN 0.294 nan 8.150 nan 0.000 0.443 74 I N 0.022 120.642 120.570 0.085 0.000 2.142 74 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 74 I C 3.001 179.189 176.117 0.119 0.000 1.078 74 I CA 1.129 62.492 61.300 0.105 0.000 1.343 74 I CB -0.491 37.547 38.000 0.063 0.000 1.046 74 I HN 0.336 nan 8.210 nan 0.000 0.405 75 A N 0.984 123.842 122.820 0.062 0.000 1.892 75 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 75 A C 2.427 180.037 177.584 0.044 0.000 1.188 75 A CA 1.870 53.926 52.037 0.031 0.000 0.631 75 A CB -0.710 18.296 19.000 0.011 0.000 0.822 75 A HN 0.321 nan 8.150 nan 0.000 0.447 76 R N -2.275 118.265 120.500 0.068 0.000 2.091 76 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 76 R C 2.199 178.538 176.300 0.065 0.000 1.136 76 R CA 1.816 57.959 56.100 0.072 0.000 0.959 76 R CB -0.589 29.769 30.300 0.096 0.000 0.856 76 R HN 0.749 nan 8.270 nan 0.000 0.437 77 Y N 0.996 121.299 120.300 0.005 0.000 2.070 77 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 77 Y C 2.253 178.143 175.900 -0.017 0.000 1.148 77 Y CA 1.651 59.744 58.100 -0.012 0.000 1.125 77 Y CB -0.084 38.371 38.460 -0.007 0.000 0.975 77 Y HN -0.081 nan 8.280 nan 0.000 0.492 78 M N 0.578 120.131 119.600 -0.078 0.000 2.082 78 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 78 M C 2.480 178.721 176.300 -0.098 0.000 1.069 78 M CA 1.836 57.074 55.300 -0.103 0.000 1.102 78 M CB -2.067 30.549 32.600 0.025 0.000 1.336 78 M HN 0.529 nan 8.290 nan 0.000 0.404 79 A N -0.128 122.648 122.820 -0.073 0.000 1.898 79 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 79 A C 2.272 179.785 177.584 -0.118 0.000 1.181 79 A CA 2.147 54.154 52.037 -0.049 0.000 0.620 79 A CB -0.581 18.410 19.000 -0.014 0.000 0.819 79 A HN 0.423 nan 8.150 nan 0.000 0.442 80 K N 0.507 120.798 120.400 -0.182 0.000 2.032 80 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 80 K C 2.000 178.334 176.600 -0.443 0.000 1.048 80 K CA 2.208 58.343 56.287 -0.253 0.000 0.927 80 K CB -0.339 32.037 32.500 -0.206 0.000 0.712 80 K HN 0.392 nan 8.250 nan 0.000 0.441 81 K N -0.801 119.246 120.400 -0.588 0.000 2.152 81 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 81 K C 0.473 176.551 176.600 -0.870 0.000 1.048 81 K CA 1.694 57.530 56.287 -0.752 0.000 0.933 81 K CB -0.093 31.863 32.500 -0.906 0.000 0.721 81 K HN 0.425 nan 8.250 nan 0.000 0.447 82 H N -1.191 117.664 119.070 -0.358 0.000 2.472 82 H HA 0.166 4.722 4.556 0.000 0.000 0.287 82 H C -1.009 174.277 175.328 -0.071 0.000 1.112 82 H CA -0.176 55.764 56.048 -0.179 0.000 1.021 82 H CB 0.177 29.881 29.762 -0.098 0.000 1.635 82 H HN 0.310 nan 8.280 nan 0.000 0.559 83 H N -0.648 118.403 119.070 -0.031 0.000 2.713 83 H HA -0.191 4.365 4.556 -0.000 0.000 0.311 83 H C 0.305 175.636 175.328 0.004 0.000 1.175 83 H CA 0.893 56.928 56.048 -0.022 0.000 1.143 83 H CB -1.530 28.221 29.762 -0.018 0.000 1.434 83 H HN 0.575 nan 8.280 nan 0.000 0.418 84 M N -0.307 119.321 119.600 0.048 0.000 2.589 84 M HA 0.198 4.678 4.480 -0.000 0.000 0.344 84 M C 0.623 176.951 176.300 0.047 0.000 1.168 84 M CA 0.031 55.361 55.300 0.049 0.000 0.956 84 M CB 0.534 33.154 32.600 0.033 0.000 1.370 84 M HN 0.183 nan 8.290 nan 0.000 0.518 85 M N 0.413 120.047 119.600 0.056 0.000 2.412 85 M HA 0.394 4.874 4.480 -0.000 0.000 0.315 85 M C 0.468 176.871 176.300 0.173 0.000 1.092 85 M CA 0.027 55.395 55.300 0.113 0.000 0.974 85 M CB 0.168 32.822 32.600 0.091 0.000 1.437 85 M HN 0.338 nan 8.290 nan 0.000 0.524 86 G N -0.595 108.276 108.800 0.118 0.000 2.650 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 86 G C 0.331 175.290 174.900 0.099 0.000 1.205 86 G CA -0.513 44.661 45.100 0.123 0.000 0.781 86 G HN 0.369 nan 8.290 nan 0.000 0.648 87 G N -0.846 108.004 108.800 0.084 0.000 2.921 87 G HA2 0.594 4.554 3.960 -0.000 0.000 0.213 87 G HA3 0.594 4.554 3.960 -0.000 0.000 0.213 87 G C 0.817 175.750 174.900 0.055 0.000 1.143 87 G CA 1.826 46.964 45.100 0.063 0.000 0.764 87 G HN 1.942 nan 8.290 nan 0.000 0.542 88 T N -3.675 110.923 114.554 0.073 0.000 2.865 88 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 88 T C 0.526 175.296 174.700 0.117 0.000 1.119 88 T CA -0.454 61.689 62.100 0.072 0.000 1.007 88 T CB 2.521 71.427 68.868 0.064 0.000 1.225 88 T HN -0.066 nan 8.240 nan 0.000 0.515 89 E N 0.011 120.276 120.200 0.108 0.000 2.130 89 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 89 E C 1.753 178.488 176.600 0.225 0.000 0.998 89 E CA 1.628 58.132 56.400 0.172 0.000 0.806 89 E CB 0.009 29.778 29.700 0.114 0.000 0.738 89 E HN 0.788 nan 8.360 nan 0.000 0.459 90 E N 0.670 120.965 120.200 0.157 0.000 2.158 90 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 90 E C 1.571 178.286 176.600 0.192 0.000 0.982 90 E CA 0.988 57.490 56.400 0.169 0.000 0.823 90 E CB 0.118 29.882 29.700 0.106 0.000 0.766 90 E HN 0.242 nan 8.360 nan 0.000 0.468 91 E N -0.735 119.557 120.200 0.153 0.000 2.077 91 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 91 E C 1.745 178.430 176.600 0.142 0.000 0.989 91 E CA 1.069 57.542 56.400 0.123 0.000 0.800 91 E CB -0.330 29.431 29.700 0.103 0.000 0.746 91 E HN 0.355 nan 8.360 nan 0.000 0.452 92 Y N 0.802 121.138 120.300 0.061 0.000 2.114 92 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 92 Y C 2.104 178.041 175.900 0.062 0.000 1.165 92 Y CA 1.963 60.095 58.100 0.052 0.000 1.148 92 Y CB -0.845 37.651 38.460 0.059 0.000 0.972 92 Y HN 0.137 nan 8.280 nan 0.000 0.504 93 Y N 1.054 121.265 120.300 -0.148 0.000 2.128 93 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 93 Y C 2.285 178.090 175.900 -0.158 0.000 1.154 93 Y CA 2.220 60.191 58.100 -0.215 0.000 1.149 93 Y CB -0.597 37.813 38.460 -0.082 0.000 0.976 93 Y HN 0.159 nan 8.280 nan 0.000 0.505 94 N N -0.023 118.504 118.700 -0.290 0.000 2.244 94 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 94 N C 1.923 177.259 175.510 -0.290 0.000 1.016 94 N CA 1.484 54.328 53.050 -0.344 0.000 0.866 94 N CB -0.423 38.009 38.487 -0.092 0.000 0.980 94 N HN 0.312 nan 8.380 nan 0.000 0.430 95 V N 2.130 121.928 119.914 -0.192 0.000 2.255 95 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 95 V C 2.291 178.254 176.094 -0.219 0.000 1.051 95 V CA 1.579 63.792 62.300 -0.145 0.000 1.018 95 V CB -0.350 31.450 31.823 -0.037 0.000 0.641 95 V HN 0.231 nan 8.190 nan 0.000 0.445 96 E N -0.018 119.979 120.200 -0.337 0.000 2.106 96 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 96 E C 2.176 178.589 176.600 -0.313 0.000 0.984 96 E CA 1.266 57.471 56.400 -0.325 0.000 0.806 96 E CB -0.233 29.207 29.700 -0.432 0.000 0.750 96 E HN 0.621 nan 8.360 nan 0.000 0.458 97 K N 0.871 120.985 120.400 -0.477 0.000 2.009 97 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 97 K C 2.313 178.761 176.600 -0.254 0.000 1.049 97 K CA 0.997 57.026 56.287 -0.429 0.000 0.929 97 K CB -0.192 31.906 32.500 -0.670 0.000 0.714 97 K HN 0.035 nan 8.250 nan 0.000 0.440 98 L N 0.780 121.862 121.223 -0.235 0.000 2.083 98 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 98 L C 2.367 179.155 176.870 -0.138 0.000 1.083 98 L CA 1.022 55.761 54.840 -0.168 0.000 0.752 98 L CB -0.256 41.708 42.059 -0.160 0.000 0.899 98 L HN 0.279 nan 8.230 nan 0.000 0.433 99 I N -0.522 119.971 120.570 -0.130 0.000 2.163 99 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 99 I C 2.566 178.634 176.117 -0.082 0.000 1.085 99 I CA 1.583 62.828 61.300 -0.092 0.000 1.347 99 I CB -0.823 37.132 38.000 -0.074 0.000 1.044 99 I HN 0.282 nan 8.210 nan 0.000 0.408 100 G N -0.261 108.481 108.800 -0.096 0.000 2.402 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 100 G C 1.568 176.427 174.900 -0.069 0.000 1.162 100 G CA 0.388 45.444 45.100 -0.073 0.000 0.777 100 G HN 0.395 nan 8.290 nan 0.000 0.539 101 Q N 0.192 119.941 119.800 -0.086 0.000 2.084 101 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 101 Q C 2.998 178.952 176.000 -0.076 0.000 0.978 101 Q CA 1.277 57.034 55.803 -0.076 0.000 0.844 101 Q CB -0.265 28.421 28.738 -0.087 0.000 0.898 101 Q HN 0.479 nan 8.270 nan 0.000 0.426 102 A N 1.119 123.886 122.820 -0.090 0.000 1.902 102 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 102 A C 1.898 179.436 177.584 -0.076 0.000 1.181 102 A CA 1.272 53.252 52.037 -0.094 0.000 0.623 102 A CB -0.237 18.701 19.000 -0.102 0.000 0.818 102 A HN 0.185 nan 8.150 nan 0.000 0.443 103 E N 0.517 120.684 120.200 -0.056 0.000 2.152 103 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 103 E C 1.344 177.935 176.600 -0.015 0.000 0.983 103 E CA 0.997 57.376 56.400 -0.035 0.000 0.818 103 E CB -0.412 29.284 29.700 -0.007 0.000 0.758 103 E HN 0.576 nan 8.360 nan 0.000 0.467 104 D N 0.853 121.243 120.400 -0.017 0.000 2.104 104 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 104 D C 2.074 178.392 176.300 0.031 0.000 0.994 104 D CA 0.638 54.646 54.000 0.014 0.000 0.830 104 D CB -0.261 40.537 40.800 -0.004 0.000 0.959 104 D HN 0.117 nan 8.370 nan 0.000 0.452 105 L N 1.193 122.401 121.223 -0.026 0.000 2.056 105 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 105 L C 2.123 178.950 176.870 -0.071 0.000 1.078 105 L CA 1.703 56.512 54.840 -0.052 0.000 0.749 105 L CB -0.580 41.426 42.059 -0.088 0.000 0.901 105 L HN -0.162 nan 8.230 nan 0.000 0.433 106 E N -1.197 118.937 120.200 -0.110 0.000 2.171 106 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 106 E C 2.200 178.575 176.600 -0.375 0.000 0.997 106 E CA 1.615 57.866 56.400 -0.248 0.000 0.810 106 E CB -0.248 29.279 29.700 -0.289 0.000 0.738 106 E HN 0.736 nan 8.360 nan 0.000 0.467 107 H N 0.256 119.188 119.070 -0.230 0.000 2.353 107 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 107 H C 1.666 176.972 175.328 -0.037 0.000 1.090 107 H CA 1.979 57.977 56.048 -0.083 0.000 1.327 107 H CB 0.062 29.823 29.762 -0.002 0.000 1.383 107 H HN 0.113 nan 8.280 nan 0.000 0.508 108 E N -0.039 120.042 120.200 -0.198 0.000 2.058 108 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 108 E C 2.158 178.663 176.600 -0.158 0.000 0.997 108 E CA 1.352 57.623 56.400 -0.214 0.000 0.801 108 E CB -0.946 28.690 29.700 -0.107 0.000 0.746 108 E HN 0.663 nan 8.360 nan 0.000 0.450 109 Y N 0.658 120.822 120.300 -0.226 0.000 2.207 109 Y HA -0.261 4.289 4.550 0.000 0.000 0.287 109 Y C 2.089 177.930 175.900 -0.099 0.000 1.156 109 Y CA 1.547 59.532 58.100 -0.192 0.000 1.182 109 Y CB -0.712 37.613 38.460 -0.226 0.000 0.979 109 Y HN 0.097 nan 8.280 nan 0.000 0.521 110 Y N 0.432 120.555 120.300 -0.295 0.000 2.315 110 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 110 Y C 2.230 177.933 175.900 -0.327 0.000 1.154 110 Y CA 0.916 58.811 58.100 -0.341 0.000 1.229 110 Y CB -0.142 38.251 38.460 -0.112 0.000 0.980 110 Y HN 0.125 nan 8.280 nan 0.000 0.540 111 K N -0.283 120.021 120.400 -0.160 0.000 2.280 111 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 111 K C 1.929 178.431 176.600 -0.164 0.000 1.047 111 K CA 1.679 57.870 56.287 -0.159 0.000 0.942 111 K CB -0.227 32.168 32.500 -0.175 0.000 0.739 111 K HN 0.341 nan 8.250 nan 0.000 0.457 112 T N -1.366 113.048 114.554 -0.233 0.000 3.081 112 T HA 0.135 4.485 4.350 -0.000 0.000 0.255 112 T C 0.666 175.242 174.700 -0.206 0.000 1.113 112 T CA -0.139 61.835 62.100 -0.209 0.000 1.082 112 T CB -0.111 68.622 68.868 -0.225 0.000 0.939 112 T HN -0.059 nan 8.240 nan 0.000 0.506 113 L N 1.312 122.390 121.223 -0.241 0.000 2.397 113 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 113 L C 0.410 177.206 176.870 -0.123 0.000 1.148 113 L CA -0.555 54.169 54.840 -0.194 0.000 0.825 113 L CB 0.192 42.122 42.059 -0.215 0.000 1.117 113 L HN 0.245 nan 8.230 nan 0.000 0.456 114 M N 2.647 122.193 119.600 -0.091 0.000 2.573 114 M HA -0.201 4.279 4.480 -0.000 0.000 0.184 114 M C -1.235 175.026 176.300 -0.066 0.000 0.953 114 M CA 0.965 56.222 55.300 -0.071 0.000 0.592 114 M CB -0.840 31.710 32.600 -0.082 0.000 1.151 114 M HN 0.407 nan 8.290 nan 0.000 0.850 115 K N 1.223 121.588 120.400 -0.058 0.000 2.464 115 K HA 0.701 5.021 4.320 -0.000 0.000 0.253 115 K C -2.584 173.994 176.600 -0.036 0.000 0.933 115 K CA -1.534 54.724 56.287 -0.050 0.000 0.801 115 K CB 1.373 33.839 32.500 -0.057 0.000 1.271 115 K HN 0.052 nan 8.250 nan 0.000 0.430 116 P HA 0.085 nan 4.420 nan 0.000 0.271 116 P C 0.606 177.895 177.300 -0.018 0.000 1.220 116 P CA 0.008 63.096 63.100 -0.020 0.000 0.768 116 P CB 1.024 32.713 31.700 -0.018 0.000 0.848 117 E N 2.727 122.921 120.200 -0.011 0.000 2.200 117 E HA -0.291 4.059 4.350 -0.000 0.000 0.211 117 E C 1.525 178.120 176.600 -0.009 0.000 1.048 117 E CA 1.844 58.239 56.400 -0.008 0.000 0.851 117 E CB -0.248 29.451 29.700 -0.001 0.000 0.747 117 E HN 0.435 nan 8.360 nan 0.000 0.462 118 E N -0.147 120.048 120.200 -0.009 0.000 2.033 118 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 118 E C 2.116 178.709 176.600 -0.012 0.000 1.011 118 E CA 1.892 58.287 56.400 -0.008 0.000 0.815 118 E CB -0.345 29.350 29.700 -0.008 0.000 0.755 118 E HN 0.739 nan 8.360 nan 0.000 0.451 119 E N 0.824 121.013 120.200 -0.017 0.000 2.299 119 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 119 E C 2.032 178.614 176.600 -0.029 0.000 0.998 119 E CA 0.593 56.979 56.400 -0.022 0.000 0.851 119 E CB -0.054 29.631 29.700 -0.025 0.000 0.795 119 E HN 0.027 nan 8.360 nan 0.000 0.492 120 K N 0.569 120.950 120.400 -0.031 0.000 2.009 120 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 120 K C 2.290 178.871 176.600 -0.032 0.000 1.049 120 K CA 1.616 57.879 56.287 -0.040 0.000 0.929 120 K CB 0.077 32.555 32.500 -0.037 0.000 0.714 120 K HN 0.067 nan 8.250 nan 0.000 0.440 121 Q N 0.719 120.508 119.800 -0.019 0.000 2.170 121 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 121 Q C 1.898 177.891 176.000 -0.011 0.000 0.976 121 Q CA 1.393 57.190 55.803 -0.010 0.000 0.858 121 Q CB -0.026 28.711 28.738 -0.001 0.000 0.907 121 Q HN 0.329 nan 8.270 nan 0.000 0.433 122 K N 0.209 120.601 120.400 -0.014 0.000 2.025 122 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 122 K C 2.193 178.780 176.600 -0.022 0.000 1.049 122 K CA 0.942 57.221 56.287 -0.013 0.000 0.933 122 K CB -0.091 32.401 32.500 -0.013 0.000 0.714 122 K HN 0.119 nan 8.250 nan 0.000 0.438 123 I N 0.978 121.528 120.570 -0.034 0.000 2.226 123 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 123 I C 2.146 178.230 176.117 -0.055 0.000 1.100 123 I CA 1.179 62.450 61.300 -0.048 0.000 1.374 123 I CB -0.306 37.656 38.000 -0.064 0.000 1.057 123 I HN 0.139 nan 8.210 nan 0.000 0.413 124 I N 0.779 121.317 120.570 -0.052 0.000 2.151 124 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 124 I C 2.661 178.747 176.117 -0.052 0.000 1.080 124 I CA 1.685 62.951 61.300 -0.058 0.000 1.339 124 I CB -0.466 37.510 38.000 -0.039 0.000 1.039 124 I HN 0.222 nan 8.210 nan 0.000 0.409 125 K N 0.984 121.370 120.400 -0.022 0.000 2.097 125 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 125 K C 2.052 178.653 176.600 0.003 0.000 1.050 125 K CA 1.672 57.960 56.287 0.002 0.000 0.938 125 K CB 0.024 32.533 32.500 0.015 0.000 0.718 125 K HN 0.499 nan 8.250 nan 0.000 0.442 126 E N 1.115 121.309 120.200 -0.010 0.000 2.047 126 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 126 E C 2.213 178.805 176.600 -0.015 0.000 0.987 126 E CA 1.551 57.947 56.400 -0.007 0.000 0.799 126 E CB -0.792 28.901 29.700 -0.012 0.000 0.752 126 E HN 0.539 nan 8.360 nan 0.000 0.449 127 I N -0.465 120.079 120.570 -0.044 0.000 2.286 127 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 127 I C 2.402 178.477 176.117 -0.069 0.000 1.115 127 I CA 1.258 62.521 61.300 -0.061 0.000 1.392 127 I CB -0.412 37.532 38.000 -0.093 0.000 1.065 127 I HN 0.006 nan 8.210 nan 0.000 0.418 128 L N 1.041 122.203 121.223 -0.102 0.000 2.201 128 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 128 L C 1.541 178.490 176.870 0.130 0.000 1.105 128 L CA 1.564 56.324 54.840 -0.134 0.000 0.775 128 L CB -0.737 41.184 42.059 -0.229 0.000 0.913 128 L HN 0.386 nan 8.230 nan 0.000 0.440 129 N N -0.919 117.837 118.700 0.093 0.000 2.236 129 N HA 0.047 4.787 4.740 -0.000 0.000 0.196 129 N C 1.182 176.740 175.510 0.080 0.000 1.114 129 N CA 0.386 53.503 53.050 0.112 0.000 0.859 129 N CB 0.596 39.134 38.487 0.085 0.000 0.982 129 N HN 0.217 nan 8.380 nan 0.000 0.493 130 G N 0.683 109.516 108.800 0.055 0.000 2.992 130 G HA2 0.053 4.013 3.960 -0.000 0.000 0.201 130 G HA3 0.053 4.013 3.960 -0.000 0.000 0.201 130 G C 0.861 175.791 174.900 0.049 0.000 2.057 130 G CA -0.073 45.052 45.100 0.042 0.000 0.800 130 G HN -0.021 nan 8.290 nan 0.000 0.700 131 K N -0.347 120.071 120.400 0.029 0.000 2.296 131 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 131 K C 2.537 179.156 176.600 0.031 0.000 1.048 131 K CA 0.169 56.475 56.287 0.032 0.000 0.966 131 K CB 0.004 32.519 32.500 0.025 0.000 0.754 131 K HN 0.135 nan 8.250 nan 0.000 0.466 132 V N 1.849 121.771 119.914 0.013 0.000 2.252 132 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 132 V C -1.066 175.074 176.094 0.076 0.000 1.056 132 V CA 1.960 64.253 62.300 -0.011 0.000 1.022 132 V CB -1.109 30.629 31.823 -0.141 0.000 0.641 132 V HN 0.217 nan 8.190 nan 0.000 0.445 133 P HA -0.113 nan 4.420 nan 0.000 0.215 133 P C 1.934 179.340 177.300 0.177 0.000 1.153 133 P CA 1.312 64.584 63.100 0.286 0.000 0.853 133 P CB -0.126 31.761 31.700 0.312 0.000 0.788 134 V N -0.423 119.562 119.914 0.117 0.000 2.287 134 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 134 V C 2.464 178.588 176.094 0.050 0.000 1.053 134 V CA 1.761 64.109 62.300 0.080 0.000 1.027 134 V CB -1.291 30.568 31.823 0.060 0.000 0.646 134 V HN 0.073 nan 8.190 nan 0.000 0.447 135 L N -1.024 120.213 121.223 0.024 0.000 2.141 135 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 135 L C 2.329 179.170 176.870 -0.048 0.000 1.094 135 L CA 1.211 56.044 54.840 -0.012 0.000 0.763 135 L CB -0.446 41.599 42.059 -0.024 0.000 0.908 135 L HN 0.307 nan 8.230 nan 0.000 0.437 136 L N -0.715 120.460 121.223 -0.081 0.000 2.109 136 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 136 L C 2.174 179.020 176.870 -0.039 0.000 1.086 136 L CA 0.790 55.509 54.840 -0.202 0.000 0.760 136 L CB -0.496 41.201 42.059 -0.603 0.000 0.910 136 L HN 0.224 nan 8.230 nan 0.000 0.437 137 D N 0.441 120.904 120.400 0.106 0.000 2.117 137 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 137 D C 2.261 178.604 176.300 0.072 0.000 0.987 137 D CA 1.311 55.406 54.000 0.159 0.000 0.829 137 D CB -0.070 40.819 40.800 0.149 0.000 0.961 137 D HN 0.277 nan 8.370 nan 0.000 0.460 138 I N 0.543 121.133 120.570 0.033 0.000 2.179 138 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 138 I C 2.374 178.481 176.117 -0.017 0.000 1.088 138 I CA 0.781 62.085 61.300 0.006 0.000 1.357 138 I CB -0.130 37.868 38.000 -0.004 0.000 1.051 138 I HN -0.040 nan 8.210 nan 0.000 0.409 139 I N -0.110 120.436 120.570 -0.041 0.000 2.226 139 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 139 I C 2.696 178.781 176.117 -0.054 0.000 1.100 139 I CA 1.246 62.501 61.300 -0.074 0.000 1.374 139 I CB -0.410 37.521 38.000 -0.114 0.000 1.057 139 I HN 0.373 nan 8.210 nan 0.000 0.413 140 C N 0.598 119.894 119.300 -0.006 0.000 2.398 140 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 140 C C 2.775 177.779 174.990 0.024 0.000 1.222 140 C CA 0.855 59.895 59.018 0.037 0.000 1.746 140 C CB -1.006 26.807 27.740 0.123 0.000 2.039 140 C HN 0.494 nan 8.230 nan 0.000 0.470 141 E N 0.777 120.990 120.200 0.022 0.000 2.051 141 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 141 E C 2.317 178.917 176.600 0.000 0.000 0.991 141 E CA 1.322 57.732 56.400 0.016 0.000 0.799 141 E CB -0.702 29.009 29.700 0.019 0.000 0.748 141 E HN 0.589 nan 8.360 nan 0.000 0.449 142 S N 1.278 116.966 115.700 -0.019 0.000 2.370 142 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 142 S C 2.184 176.760 174.600 -0.040 0.000 1.033 142 S CA 0.828 59.005 58.200 -0.038 0.000 1.011 142 S CB -0.269 62.888 63.200 -0.071 0.000 0.852 142 S HN 0.172 nan 8.310 nan 0.000 0.457 143 L N 1.118 122.313 121.223 -0.046 0.000 2.046 143 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 143 L C 2.534 179.406 176.870 0.003 0.000 1.077 143 L CA 1.242 56.060 54.840 -0.037 0.000 0.747 143 L CB -0.398 41.631 42.059 -0.051 0.000 0.896 143 L HN 0.252 nan 8.230 nan 0.000 0.432 144 K N 0.372 120.778 120.400 0.011 0.000 2.147 144 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 144 K C 1.910 178.520 176.600 0.017 0.000 1.049 144 K CA 1.268 57.567 56.287 0.020 0.000 0.936 144 K CB -0.041 32.473 32.500 0.023 0.000 0.722 144 K HN 0.295 nan 8.250 nan 0.000 0.446 145 A N 0.477 123.304 122.820 0.012 0.000 2.206 145 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 145 A C 0.915 178.509 177.584 0.016 0.000 1.158 145 A CA 0.244 52.290 52.037 0.015 0.000 0.761 145 A CB -0.162 18.847 19.000 0.015 0.000 0.801 145 A HN 0.279 nan 8.150 nan 0.000 0.473 146 S N 0.126 115.834 115.700 0.013 0.000 2.568 146 S HA 0.168 4.638 4.470 -0.000 0.000 0.282 146 S C 1.617 176.231 174.600 0.023 0.000 1.338 146 S CA 0.491 58.701 58.200 0.018 0.000 1.045 146 S CB 0.554 63.768 63.200 0.022 0.000 0.873 146 S HN 0.671 nan 8.310 nan 0.000 0.516 147 T N 1.758 116.327 114.554 0.026 0.000 3.113 147 T HA 0.360 4.710 4.350 -0.000 0.000 0.256 147 T C 0.821 175.536 174.700 0.024 0.000 1.131 147 T CA 0.347 62.462 62.100 0.025 0.000 1.074 147 T CB -0.161 68.723 68.868 0.027 0.000 0.944 147 T HN 0.687 nan 8.240 nan 0.000 0.516 148 G N 0.253 109.070 108.800 0.028 0.000 3.021 148 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 148 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 148 G C -0.180 174.740 174.900 0.035 0.000 1.291 148 G CA -0.856 44.261 45.100 0.028 0.000 0.834 148 G HN -0.036 nan 8.290 nan 0.000 0.564 149 K N -1.245 119.175 120.400 0.033 0.000 2.366 149 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 149 K C 0.781 177.419 176.600 0.064 0.000 1.044 149 K CA 0.345 56.655 56.287 0.038 0.000 0.973 149 K CB -0.153 32.359 32.500 0.020 0.000 0.767 149 K HN 0.120 nan 8.250 nan 0.000 0.475 150 L N -1.376 119.892 121.223 0.073 0.000 2.578 150 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 150 L C 1.417 178.380 176.870 0.154 0.000 1.082 150 L CA -0.042 54.877 54.840 0.131 0.000 0.843 150 L CB 0.024 42.131 42.059 0.079 0.000 1.535 150 L HN -0.034 nan 8.230 nan 0.000 0.510 151 A N -0.195 122.730 122.820 0.174 0.000 1.883 151 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 151 A C 0.534 178.121 177.584 0.004 0.000 1.186 151 A CA 1.374 53.423 52.037 0.019 0.000 0.624 151 A CB -0.274 18.698 19.000 -0.048 0.000 0.822 151 A HN 0.305 nan 8.150 nan 0.000 0.444 152 V N -0.728 119.201 119.914 0.025 0.000 2.380 152 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 152 V C 0.749 176.863 176.094 0.033 0.000 1.015 152 V CA -0.196 62.115 62.300 0.018 0.000 0.834 152 V CB 0.040 31.867 31.823 0.006 0.000 1.009 152 V HN 1.303 nan 8.190 nan 0.000 0.428 153 G N 4.880 113.699 108.800 0.032 0.000 2.564 153 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 153 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 153 G C 0.276 175.197 174.900 0.034 0.000 1.242 153 G CA 0.586 45.705 45.100 0.033 0.000 0.951 153 G HN 0.583 nan 8.290 nan 0.000 0.564 154 D N 0.895 121.312 120.400 0.028 0.000 2.392 154 D HA 0.148 4.788 4.640 -0.000 0.000 0.206 154 D C 1.131 177.444 176.300 0.021 0.000 1.046 154 D CA 0.746 54.760 54.000 0.023 0.000 0.865 154 D CB 0.319 41.128 40.800 0.016 0.000 0.969 154 D HN 0.449 nan 8.370 nan 0.000 0.509 155 K N 0.486 120.901 120.400 0.026 0.000 2.123 155 K HA 0.439 4.759 4.320 -0.000 0.000 0.248 155 K C -0.286 176.333 176.600 0.031 0.000 0.969 155 K CA -0.814 55.488 56.287 0.025 0.000 0.882 155 K CB 2.777 35.293 32.500 0.026 0.000 1.080 155 K HN -0.295 nan 8.250 nan 0.000 0.441 156 V N 2.393 122.323 119.914 0.026 0.000 2.529 156 V HA 0.026 4.146 4.120 -0.000 0.000 0.292 156 V C 0.536 176.652 176.094 0.036 0.000 1.028 156 V CA 0.194 62.510 62.300 0.027 0.000 1.074 156 V CB 0.198 32.028 31.823 0.011 0.000 0.958 156 V HN 0.990 nan 8.190 nan 0.000 0.481 157 T N 2.062 116.639 114.554 0.039 0.000 2.888 157 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 157 T C 0.525 175.240 174.700 0.025 0.000 1.063 157 T CA -0.748 61.374 62.100 0.036 0.000 1.010 157 T CB 1.531 70.422 68.868 0.038 0.000 1.214 157 T HN 0.243 nan 8.240 nan 0.000 0.533 158 L N 1.347 122.581 121.223 0.018 0.000 2.131 158 L HA 0.184 4.524 4.340 -0.000 0.000 0.210 158 L C 2.713 179.581 176.870 -0.004 0.000 1.092 158 L CA 2.325 57.168 54.840 0.005 0.000 0.759 158 L CB -1.521 40.543 42.059 0.008 0.000 0.903 158 L HN 0.936 nan 8.230 nan 0.000 0.435 159 A N -0.617 122.196 122.820 -0.011 0.000 1.917 159 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 159 A C 2.016 179.590 177.584 -0.016 0.000 1.182 159 A CA 2.086 54.100 52.037 -0.038 0.000 0.633 159 A CB -0.850 18.114 19.000 -0.060 0.000 0.819 159 A HN 0.566 nan 8.150 nan 0.000 0.448 160 D N 0.055 120.490 120.400 0.058 0.000 2.123 160 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 160 D C 2.003 178.383 176.300 0.133 0.000 0.992 160 D CA 1.489 55.606 54.000 0.196 0.000 0.833 160 D CB -0.298 40.611 40.800 0.181 0.000 0.954 160 D HN 0.524 nan 8.370 nan 0.000 0.455 161 L N 0.514 121.764 121.223 0.046 0.000 2.044 161 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 161 L C 2.654 179.515 176.870 -0.016 0.000 1.075 161 L CA 0.512 55.359 54.840 0.011 0.000 0.747 161 L CB -0.582 41.471 42.059 -0.010 0.000 0.903 161 L HN -0.113 nan 8.230 nan 0.000 0.435 162 V N 0.030 119.927 119.914 -0.027 0.000 2.594 162 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 162 V C 2.469 178.516 176.094 -0.077 0.000 1.069 162 V CA 1.161 63.430 62.300 -0.051 0.000 1.082 162 V CB -0.361 31.435 31.823 -0.045 0.000 0.680 162 V HN 0.259 nan 8.190 nan 0.000 0.469 163 L N -0.591 120.594 121.223 -0.063 0.000 2.056 163 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 163 L C 2.258 179.091 176.870 -0.062 0.000 1.078 163 L CA 1.708 56.495 54.840 -0.089 0.000 0.749 163 L CB -0.802 41.163 42.059 -0.156 0.000 0.901 163 L HN 0.186 nan 8.230 nan 0.000 0.433 164 I N -0.515 120.048 120.570 -0.012 0.000 2.142 164 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 164 I C 2.656 178.677 176.117 -0.161 0.000 1.078 164 I CA 1.478 62.745 61.300 -0.055 0.000 1.343 164 I CB -1.578 36.402 38.000 -0.032 0.000 1.046 164 I HN 0.203 nan 8.210 nan 0.000 0.405 165 A N 0.563 123.271 122.820 -0.185 0.000 1.873 165 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 165 A C 2.636 179.898 177.584 -0.536 0.000 1.193 165 A CA 2.432 54.266 52.037 -0.339 0.000 0.629 165 A CB -1.266 17.601 19.000 -0.223 0.000 0.826 165 A HN 0.281 nan 8.150 nan 0.000 0.447 166 V N 0.259 119.980 119.914 -0.322 0.000 2.270 166 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 166 V C 2.284 178.209 176.094 -0.282 0.000 1.043 166 V CA 2.040 64.175 62.300 -0.276 0.000 1.014 166 V CB -0.479 31.244 31.823 -0.167 0.000 0.645 166 V HN 0.510 nan 8.190 nan 0.000 0.447 167 I N 0.593 121.029 120.570 -0.224 0.000 2.208 167 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 167 I C 2.303 178.305 176.117 -0.193 0.000 1.097 167 I CA 1.857 63.045 61.300 -0.186 0.000 1.363 167 I CB -1.606 36.306 38.000 -0.146 0.000 1.051 167 I HN 0.383 nan 8.210 nan 0.000 0.413 168 D N -0.234 120.019 120.400 -0.245 0.000 2.178 168 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 168 D C 2.149 178.307 176.300 -0.237 0.000 0.980 168 D CA 1.219 55.080 54.000 -0.231 0.000 0.842 168 D CB -0.341 40.305 40.800 -0.257 0.000 0.948 168 D HN 0.517 nan 8.370 nan 0.000 0.472 169 H N -0.583 118.267 119.070 -0.367 0.000 2.389 169 H HA -0.024 4.532 4.556 0.000 0.000 0.299 169 H C 2.192 177.275 175.328 -0.408 0.000 1.081 169 H CA 0.594 56.254 56.048 -0.647 0.000 1.345 169 H CB 0.279 29.140 29.762 -1.501 0.000 1.393 169 H HN -0.050 nan 8.280 nan 0.000 0.520 170 V N 0.736 120.541 119.914 -0.182 0.000 2.343 170 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 170 V C 2.647 178.702 176.094 -0.064 0.000 1.051 170 V CA 2.235 64.461 62.300 -0.124 0.000 1.036 170 V CB -0.690 31.039 31.823 -0.156 0.000 0.654 170 V HN 0.700 nan 8.190 nan 0.000 0.451 171 T N -2.937 111.595 114.554 -0.038 0.000 2.995 171 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 171 T C 1.492 176.209 174.700 0.028 0.000 1.091 171 T CA 1.186 63.298 62.100 0.020 0.000 1.128 171 T CB -0.389 68.491 68.868 0.019 0.000 0.891 171 T HN 0.371 nan 8.240 nan 0.000 0.492 172 D N 1.787 122.199 120.400 0.019 0.000 2.123 172 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 172 D C 2.072 178.415 176.300 0.072 0.000 0.992 172 D CA 0.941 54.976 54.000 0.058 0.000 0.833 172 D CB -0.350 40.511 40.800 0.101 0.000 0.954 172 D HN 0.392 nan 8.370 nan 0.000 0.455 173 L N -0.575 120.690 121.223 0.070 0.000 2.056 173 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 173 L C 0.692 177.579 176.870 0.029 0.000 1.078 173 L CA 0.859 55.727 54.840 0.047 0.000 0.749 173 L CB -0.036 42.031 42.059 0.012 0.000 0.901 173 L HN -0.036 nan 8.230 nan 0.000 0.433 174 D N -0.830 119.591 120.400 0.034 0.000 2.478 174 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 174 D C 0.442 176.819 176.300 0.128 0.000 1.364 174 D CA -0.262 53.792 54.000 0.089 0.000 0.987 174 D CB 1.234 42.109 40.800 0.125 0.000 1.328 174 D HN -0.177 nan 8.370 nan 0.000 0.584 175 K N 1.760 122.222 120.400 0.102 0.000 2.209 175 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 175 K C 0.411 177.081 176.600 0.116 0.000 1.048 175 K CA 0.936 57.278 56.287 0.092 0.000 0.940 175 K CB 0.399 32.938 32.500 0.066 0.000 0.729 175 K HN 0.352 nan 8.250 nan 0.000 0.451 176 E N -0.618 119.666 120.200 0.139 0.000 2.569 176 E HA 0.099 4.449 4.350 -0.000 0.000 0.205 176 E C 0.568 177.268 176.600 0.167 0.000 1.006 176 E CA -0.287 56.191 56.400 0.130 0.000 0.985 176 E CB -0.198 29.554 29.700 0.087 0.000 1.060 176 E HN 0.058 nan 8.360 nan 0.000 0.460 177 F N 0.344 120.342 119.950 0.080 0.000 2.234 177 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 177 F C 1.086 176.998 175.800 0.186 0.000 1.087 177 F CA 1.047 59.111 58.000 0.105 0.000 1.340 177 F CB 0.408 39.450 39.000 0.070 0.000 1.031 177 F HN 0.115 nan 8.300 nan 0.000 0.500 178 L N -0.404 120.963 121.223 0.240 0.000 2.585 178 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 178 L C 0.695 177.764 176.870 0.332 0.000 1.113 178 L CA 0.452 55.486 54.840 0.322 0.000 0.876 178 L CB -1.392 40.787 42.059 0.200 0.000 1.072 178 L HN -0.184 nan 8.230 nan 0.000 0.468 179 T N 0.657 115.315 114.554 0.174 0.000 2.831 179 T HA 0.339 4.689 4.350 -0.000 0.000 0.291 179 T C 1.312 176.009 174.700 -0.005 0.000 0.981 179 T CA 0.779 62.932 62.100 0.088 0.000 1.174 179 T CB 0.253 69.149 68.868 0.048 0.000 0.929 179 T HN 0.548 nan 8.240 nan 0.000 0.532 180 G N 2.909 111.662 108.800 -0.079 0.000 2.155 180 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 180 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 180 G C 0.101 174.924 174.900 -0.129 0.000 0.983 180 G CA 0.513 45.542 45.100 -0.118 0.000 0.676 180 G HN 0.670 nan 8.290 nan 0.000 0.528 181 K N -2.062 118.293 120.400 -0.075 0.000 2.409 181 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 181 K C 0.186 176.785 176.600 -0.002 0.000 1.036 181 K CA -1.281 54.870 56.287 -0.227 0.000 0.871 181 K CB 1.263 33.481 32.500 -0.469 0.000 1.374 181 K HN 0.240 nan 8.250 nan 0.000 0.459 182 Y N -0.603 119.749 120.300 0.087 0.000 2.981 182 Y HA -0.201 4.349 4.550 -0.000 0.000 0.204 182 Y C -1.682 174.348 175.900 0.217 0.000 1.265 182 Y CA -0.497 57.667 58.100 0.107 0.000 0.941 182 Y CB -1.674 36.819 38.460 0.055 0.000 1.254 182 Y HN 0.542 nan 8.280 nan 0.000 0.469 183 P HA -0.192 nan 4.420 nan 0.000 0.218 183 P C 1.103 178.529 177.300 0.210 0.000 1.148 183 P CA 1.930 65.156 63.100 0.210 0.000 0.822 183 P CB 0.326 32.066 31.700 0.068 0.000 0.784 184 E N -0.185 120.113 120.200 0.164 0.000 2.077 184 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 184 E C 2.171 178.850 176.600 0.132 0.000 0.989 184 E CA 0.933 57.408 56.400 0.125 0.000 0.800 184 E CB -0.975 28.778 29.700 0.088 0.000 0.746 184 E HN 0.288 nan 8.360 nan 0.000 0.452 185 I N 0.507 121.148 120.570 0.118 0.000 2.252 185 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 185 I C 2.235 178.370 176.117 0.031 0.000 1.102 185 I CA 1.103 62.424 61.300 0.036 0.000 1.385 185 I CB -0.328 37.634 38.000 -0.064 0.000 1.064 185 I HN 0.253 nan 8.210 nan 0.000 0.414 186 H N 0.529 119.660 119.070 0.102 0.000 2.321 186 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 186 H C 2.166 177.528 175.328 0.058 0.000 1.087 186 H CA 1.525 57.616 56.048 0.071 0.000 1.319 186 H CB -0.116 29.680 29.762 0.056 0.000 1.379 186 H HN 0.097 nan 8.280 nan 0.000 0.501 187 K N 0.632 121.149 120.400 0.195 0.000 2.057 187 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 187 K C 2.202 178.856 176.600 0.090 0.000 1.050 187 K CA 1.540 57.897 56.287 0.117 0.000 0.935 187 K CB -0.529 32.031 32.500 0.100 0.000 0.715 187 K HN 0.360 nan 8.250 nan 0.000 0.439 188 H N 0.122 119.209 119.070 0.029 0.000 2.319 188 H HA -0.060 4.496 4.556 0.000 0.000 0.297 188 H C 1.783 177.111 175.328 -0.001 0.000 1.097 188 H CA 2.326 58.378 56.048 0.006 0.000 1.285 188 H CB 0.062 29.819 29.762 -0.008 0.000 1.368 188 H HN 0.144 nan 8.280 nan 0.000 0.495 189 R N 0.307 120.725 120.500 -0.136 0.000 2.083 189 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 189 R C 2.555 178.772 176.300 -0.137 0.000 1.137 189 R CA 1.689 57.686 56.100 -0.173 0.000 0.951 189 R CB -0.255 30.023 30.300 -0.036 0.000 0.851 189 R HN 0.546 nan 8.270 nan 0.000 0.434 190 E N 0.474 120.639 120.200 -0.057 0.000 2.033 190 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 190 E C 1.789 178.348 176.600 -0.068 0.000 1.011 190 E CA 1.390 57.766 56.400 -0.039 0.000 0.815 190 E CB -0.092 29.608 29.700 0.001 0.000 0.755 190 E HN 0.312 nan 8.360 nan 0.000 0.451 191 N N 0.775 119.427 118.700 -0.079 0.000 2.149 191 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 191 N C 1.841 177.279 175.510 -0.121 0.000 1.019 191 N CA 0.687 53.690 53.050 -0.078 0.000 0.857 191 N CB -0.388 38.069 38.487 -0.051 0.000 0.997 191 N HN 0.108 nan 8.380 nan 0.000 0.426 192 L N 1.022 122.107 121.223 -0.231 0.000 2.027 192 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 192 L C 1.933 178.733 176.870 -0.118 0.000 1.074 192 L CA 1.385 56.092 54.840 -0.221 0.000 0.745 192 L CB -0.499 41.329 42.059 -0.385 0.000 0.898 192 L HN 0.096 nan 8.230 nan 0.000 0.433 193 L N -0.718 120.444 121.223 -0.102 0.000 2.156 193 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 193 L C 2.652 179.498 176.870 -0.039 0.000 1.095 193 L CA 1.037 55.844 54.840 -0.055 0.000 0.770 193 L CB -1.258 40.775 42.059 -0.043 0.000 0.914 193 L HN 0.388 nan 8.230 nan 0.000 0.439 194 A N -0.050 122.745 122.820 -0.043 0.000 1.930 194 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 194 A C 2.506 180.074 177.584 -0.027 0.000 1.175 194 A CA 1.904 53.923 52.037 -0.030 0.000 0.627 194 A CB -0.440 18.544 19.000 -0.027 0.000 0.815 194 A HN 0.372 nan 8.150 nan 0.000 0.443 195 S N -0.963 114.717 115.700 -0.034 0.000 2.428 195 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 195 S C 1.053 175.640 174.600 -0.021 0.000 1.014 195 S CA 1.000 59.185 58.200 -0.025 0.000 0.957 195 S CB -0.074 63.109 63.200 -0.029 0.000 0.784 195 S HN 0.484 nan 8.310 nan 0.000 0.499 196 S N 1.030 116.716 115.700 -0.024 0.000 2.395 196 S HA 0.407 4.877 4.470 -0.000 0.000 0.207 196 S C -2.388 172.206 174.600 -0.011 0.000 1.454 196 S CA -1.700 56.489 58.200 -0.017 0.000 1.211 196 S CB 0.851 64.040 63.200 -0.019 0.000 1.093 196 S HN -0.103 nan 8.310 nan 0.000 0.472 197 P HA -0.128 nan 4.420 nan 0.000 0.217 197 P C 1.352 178.655 177.300 0.005 0.000 1.151 197 P CA 1.179 64.276 63.100 -0.005 0.000 0.849 197 P CB 0.149 31.843 31.700 -0.009 0.000 0.787 198 R N -1.457 119.044 120.500 0.002 0.000 2.081 198 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 198 R C 2.096 178.423 176.300 0.045 0.000 1.131 198 R CA 1.043 57.149 56.100 0.009 0.000 0.960 198 R CB -1.016 29.274 30.300 -0.016 0.000 0.856 198 R HN 0.141 nan 8.270 nan 0.000 0.436 199 L N 0.021 121.266 121.223 0.037 0.000 2.131 199 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 199 L C 2.165 179.085 176.870 0.084 0.000 1.087 199 L CA 1.572 56.458 54.840 0.077 0.000 0.767 199 L CB -0.685 41.391 42.059 0.028 0.000 0.917 199 L HN 0.124 nan 8.230 nan 0.000 0.441 200 A N -0.742 122.099 122.820 0.036 0.000 1.902 200 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 200 A C 2.437 180.038 177.584 0.028 0.000 1.181 200 A CA 1.953 54.000 52.037 0.018 0.000 0.623 200 A CB -0.498 18.502 19.000 -0.001 0.000 0.818 200 A HN 0.413 nan 8.150 nan 0.000 0.443 201 K N -1.665 118.762 120.400 0.045 0.000 2.025 201 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 201 K C 1.984 178.633 176.600 0.081 0.000 1.049 201 K CA 1.604 57.918 56.287 0.045 0.000 0.933 201 K CB -0.419 32.104 32.500 0.038 0.000 0.714 201 K HN 0.539 nan 8.250 nan 0.000 0.438 202 Y N 1.599 121.892 120.300 -0.012 0.000 2.097 202 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 202 Y C 1.946 177.842 175.900 -0.006 0.000 1.152 202 Y CA 1.797 59.897 58.100 -0.001 0.000 1.136 202 Y CB -0.139 38.329 38.460 0.014 0.000 0.975 202 Y HN 0.018 nan 8.280 nan 0.000 0.498 203 L N -0.189 121.017 121.223 -0.028 0.000 2.201 203 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 203 L C 2.169 178.968 176.870 -0.118 0.000 1.105 203 L CA 1.393 56.155 54.840 -0.130 0.000 0.775 203 L CB -0.563 41.484 42.059 -0.019 0.000 0.913 203 L HN 0.358 nan 8.230 nan 0.000 0.440 204 S N -2.808 112.850 115.700 -0.070 0.000 2.597 204 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 204 S C 0.592 175.155 174.600 -0.062 0.000 0.955 204 S CA -0.133 58.032 58.200 -0.058 0.000 0.933 204 S CB 0.071 63.252 63.200 -0.033 0.000 0.788 204 S HN 0.371 nan 8.310 nan 0.000 0.488 205 D N 1.165 121.510 120.400 -0.091 0.000 2.870 205 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 205 D C 0.132 176.408 176.300 -0.039 0.000 1.147 205 D CA 0.688 54.640 54.000 -0.080 0.000 0.757 205 D CB -1.200 39.553 40.800 -0.080 0.000 1.091 205 D HN 0.760 nan 8.370 nan 0.000 0.429 206 R N -0.279 120.207 120.500 -0.025 0.000 2.641 206 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 206 R C 1.141 177.432 176.300 -0.015 0.000 1.074 206 R CA 0.442 56.532 56.100 -0.018 0.000 1.133 206 R CB 0.426 30.718 30.300 -0.015 0.000 1.029 206 R HN 0.240 nan 8.270 nan 0.000 0.488 207 A N 2.543 125.349 122.820 -0.022 0.000 5.823 207 A HA 0.101 4.421 4.320 -0.000 0.000 0.273 207 A C 0.150 177.716 177.584 -0.030 0.000 2.094 207 A CA 0.862 52.880 52.037 -0.032 0.000 0.713 207 A CB -2.219 16.753 19.000 -0.046 0.000 1.132 207 A HN 2.503 nan 8.150 nan 0.000 0.363 208 A N -2.402 120.389 122.820 -0.049 0.000 2.012 208 A HA 0.571 4.891 4.320 -0.000 0.000 0.504 208 A C 0.966 178.526 177.584 -0.040 0.000 0.596 208 A CA 1.489 53.499 52.037 -0.045 0.000 0.413 208 A CB -2.682 16.312 19.000 -0.009 0.000 2.918 208 A HN 3.581 nan 8.150 nan 0.000 0.406 209 T N 0.358 114.874 114.554 -0.063 0.000 2.109 209 T HA 0.030 4.380 4.350 -0.000 0.000 0.561 209 T C -1.278 173.377 174.700 -0.075 0.000 0.876 209 T CA 0.239 62.239 62.100 -0.166 0.000 2.982 209 T CB -1.821 66.847 68.868 -0.333 0.000 1.780 209 T HN 2.040 nan 8.240 nan 0.000 0.436 210 P HA 0.303 nan 4.420 nan 0.000 0.247 210 P C -0.159 177.242 177.300 0.168 0.000 1.103 210 P CA 0.781 64.081 63.100 0.332 0.000 0.797 210 P CB -0.349 31.482 31.700 0.219 0.000 0.710 211 F N 0.000 119.948 119.950 -0.003 0.000 2.286 211 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 211 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 211 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574