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 2hfg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SQISPPTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 2 I N 0.672 121.235 120.570 -0.012 0.000 2.441 2 I HA 0.375 4.545 4.170 0.000 0.000 0.295 2 I C -0.877 175.235 176.117 -0.008 0.000 0.994 2 I CA -0.341 60.955 61.300 -0.008 0.000 1.144 2 I CB 1.524 39.516 38.000 -0.014 0.000 1.314 2 I HN 0.189 nan 8.210 nan 0.000 0.445 3 Q N 7.735 127.540 119.800 0.008 0.000 2.312 3 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 3 Q C -1.694 174.321 176.000 0.025 0.000 0.995 3 Q CA -0.998 54.816 55.803 0.018 0.000 0.853 3 Q CB 1.598 30.353 28.738 0.027 0.000 1.300 3 Q HN 0.590 nan 8.270 nan 0.000 0.448 4 M N 3.054 122.670 119.600 0.027 0.000 2.167 4 M HA 0.331 4.811 4.480 0.000 0.000 0.333 4 M C -1.022 175.317 176.300 0.065 0.000 1.030 4 M CA -0.410 54.910 55.300 0.033 0.000 0.963 4 M CB 1.353 33.947 32.600 -0.010 0.000 1.589 4 M HN 0.515 nan 8.290 nan 0.000 0.431 5 T N 3.513 118.115 114.554 0.080 0.000 2.772 5 T HA 0.487 4.837 4.350 0.000 0.000 0.288 5 T C 0.099 174.869 174.700 0.116 0.000 0.994 5 T CA -0.613 61.542 62.100 0.092 0.000 0.951 5 T CB 1.340 70.258 68.868 0.082 0.000 0.933 5 T HN 0.494 nan 8.240 nan 0.000 0.447 6 Q N 1.611 121.486 119.800 0.126 0.000 2.214 6 Q HA 0.710 5.050 4.340 0.000 0.000 0.251 6 Q C -0.569 175.514 176.000 0.139 0.000 0.936 6 Q CA -0.757 55.144 55.803 0.163 0.000 0.894 6 Q CB 1.568 30.416 28.738 0.182 0.000 1.252 6 Q HN 0.593 nan 8.270 nan 0.000 0.448 7 S N 1.790 117.581 115.700 0.151 0.000 2.540 7 S HA 0.551 5.021 4.470 0.000 0.000 0.275 7 S C -2.593 172.069 174.600 0.103 0.000 1.123 7 S CA -1.115 57.151 58.200 0.110 0.000 0.907 7 S CB 1.860 65.115 63.200 0.092 0.000 1.081 7 S HN 0.443 nan 8.310 nan 0.000 0.476 8 P HA 0.263 nan 4.420 nan 0.000 0.276 8 P C 0.855 178.200 177.300 0.075 0.000 1.261 8 P CA -0.397 62.744 63.100 0.069 0.000 0.800 8 P CB 0.755 32.489 31.700 0.055 0.000 1.066 9 S N 0.385 116.125 115.700 0.066 0.000 2.374 9 S HA -0.086 4.384 4.470 0.000 0.000 0.227 9 S C 0.856 175.493 174.600 0.061 0.000 1.037 9 S CA 1.728 59.965 58.200 0.062 0.000 1.024 9 S CB -0.599 62.633 63.200 0.054 0.000 0.861 9 S HN 0.797 nan 8.310 nan 0.000 0.456 10 S N -0.617 115.121 115.700 0.064 0.000 2.625 10 S HA 0.700 5.170 4.470 0.000 0.000 0.271 10 S C -1.206 173.437 174.600 0.072 0.000 1.161 10 S CA -0.677 57.567 58.200 0.073 0.000 0.820 10 S CB 1.609 64.852 63.200 0.073 0.000 1.137 10 S HN 0.921 nan 8.310 nan 0.000 0.470 11 L N -1.953 119.320 121.223 0.083 0.000 2.540 11 L HA 0.967 5.307 4.340 0.000 0.000 0.256 11 L C -0.819 176.107 176.870 0.093 0.000 1.001 11 L CA -0.656 54.229 54.840 0.074 0.000 0.843 11 L CB 1.669 43.761 42.059 0.055 0.000 1.436 11 L HN 0.725 nan 8.230 nan 0.000 0.410 12 S N 0.526 116.278 115.700 0.087 0.000 2.605 12 S HA 0.947 5.417 4.470 0.000 0.000 0.308 12 S C -0.830 173.816 174.600 0.077 0.000 1.113 12 S CA 0.239 58.502 58.200 0.106 0.000 1.049 12 S CB 1.053 64.331 63.200 0.130 0.000 1.001 12 S HN 1.294 nan 8.310 nan 0.000 0.480 13 A N 3.498 126.357 122.820 0.065 0.000 2.486 13 A HA 0.769 5.089 4.320 0.000 0.000 0.300 13 A C -0.236 177.357 177.584 0.016 0.000 1.048 13 A CA -0.677 51.379 52.037 0.031 0.000 0.696 13 A CB 1.576 20.583 19.000 0.012 0.000 1.278 13 A HN 0.684 nan 8.150 nan 0.000 0.405 14 S N 0.287 115.987 115.700 -0.001 0.000 2.585 14 S HA 0.339 4.809 4.470 0.000 0.000 0.273 14 S C 0.577 175.160 174.600 -0.028 0.000 1.339 14 S CA -0.522 57.666 58.200 -0.021 0.000 1.028 14 S CB 0.923 64.110 63.200 -0.022 0.000 0.906 14 S HN 0.717 nan 8.310 nan 0.000 0.528 15 V N 2.582 122.474 119.914 -0.037 0.000 2.720 15 V HA 0.271 4.392 4.120 0.000 0.000 0.307 15 V C 1.571 177.642 176.094 -0.039 0.000 1.071 15 V CA 1.728 64.006 62.300 -0.036 0.000 1.199 15 V CB -0.180 31.620 31.823 -0.039 0.000 0.900 15 V HN 1.285 nan 8.190 nan 0.000 0.494 16 G N 3.671 112.443 108.800 -0.047 0.000 2.217 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 16 G C -0.033 174.834 174.900 -0.056 0.000 0.990 16 G CA 0.110 45.179 45.100 -0.051 0.000 0.627 16 G HN 0.687 nan 8.290 nan 0.000 0.522 17 D N 0.313 120.682 120.400 -0.052 0.000 2.372 17 D HA 0.432 5.072 4.640 0.000 0.000 0.243 17 D C 0.931 177.186 176.300 -0.074 0.000 1.121 17 D CA -0.256 53.713 54.000 -0.052 0.000 0.898 17 D CB 0.697 41.474 40.800 -0.038 0.000 1.202 17 D HN 0.523 nan 8.370 nan 0.000 0.428 18 R N 1.221 121.677 120.500 -0.073 0.000 2.389 18 R HA 0.347 4.687 4.340 0.000 0.000 0.295 18 R C -1.309 174.936 176.300 -0.090 0.000 1.075 18 R CA -0.352 55.693 56.100 -0.092 0.000 1.005 18 R CB 0.410 30.662 30.300 -0.081 0.000 0.987 18 R HN 0.135 nan 8.270 nan 0.000 0.452 19 V N 4.267 124.109 119.914 -0.120 0.000 2.448 19 V HA 0.332 4.452 4.120 0.000 0.000 0.295 19 V C -0.472 175.536 176.094 -0.143 0.000 1.025 19 V CA -0.615 61.614 62.300 -0.118 0.000 0.859 19 V CB 2.071 33.813 31.823 -0.135 0.000 0.988 19 V HN 0.886 nan 8.190 nan 0.000 0.431 20 T N 6.378 120.866 114.554 -0.110 0.000 2.809 20 T HA 0.674 5.024 4.350 0.000 0.000 0.284 20 T C -0.416 174.230 174.700 -0.090 0.000 0.992 20 T CA -0.153 61.880 62.100 -0.112 0.000 0.957 20 T CB 1.000 69.826 68.868 -0.071 0.000 0.942 20 T HN 0.373 nan 8.240 nan 0.000 0.439 21 I N 2.425 122.914 120.570 -0.135 0.000 2.433 21 I HA 0.391 4.561 4.170 0.000 0.000 0.292 21 I C 0.335 176.477 176.117 0.041 0.000 1.001 21 I CA -0.572 60.698 61.300 -0.050 0.000 1.119 21 I CB 2.044 39.983 38.000 -0.101 0.000 1.289 21 I HN 0.468 nan 8.210 nan 0.000 0.438 22 T N 4.631 119.286 114.554 0.169 0.000 2.895 22 T HA 0.401 4.751 4.350 0.000 0.000 0.283 22 T C -1.102 173.829 174.700 0.386 0.000 1.014 22 T CA -0.379 61.873 62.100 0.253 0.000 1.037 22 T CB 1.394 70.353 68.868 0.151 0.000 1.006 22 T HN 0.691 nan 8.240 nan 0.000 0.468 23 c N 4.820 123.688 118.600 0.447 0.000 2.505 23 c HA 0.716 5.286 4.570 0.000 0.000 0.342 23 c C -0.468 173.810 174.090 0.314 0.000 1.121 23 c CA -0.832 55.699 56.329 0.336 0.000 1.306 23 c CB 0.138 42.770 42.510 0.204 0.000 1.897 23 c HN 1.025 nan 8.230 nan 0.000 0.446 24 R N 4.329 124.958 120.500 0.215 0.000 2.532 24 R HA 0.780 5.120 4.340 0.000 0.000 0.295 24 R C -0.333 176.067 176.300 0.166 0.000 0.968 24 R CA -0.128 56.092 56.100 0.200 0.000 0.916 24 R CB 1.644 32.022 30.300 0.130 0.000 1.124 24 R HN 0.928 nan 8.270 nan 0.000 0.463 25 A N 1.923 124.860 122.820 0.196 0.000 2.312 25 A HA 0.268 4.588 4.320 0.000 0.000 0.326 25 A C 0.930 178.572 177.584 0.096 0.000 1.172 25 A CA -0.431 51.687 52.037 0.136 0.000 0.821 25 A CB 1.288 20.397 19.000 0.182 0.000 1.166 25 A HN 0.973 nan 8.150 nan 0.000 0.493 26 S N 1.636 117.374 115.700 0.064 0.000 2.399 26 S HA -0.083 4.387 4.470 0.000 0.000 0.231 26 S C 0.669 175.297 174.600 0.047 0.000 1.022 26 S CA 1.188 59.417 58.200 0.049 0.000 0.983 26 S CB -0.289 62.932 63.200 0.035 0.000 0.803 26 S HN 0.776 nan 8.310 nan 0.000 0.480 27 Q N 0.278 120.109 119.800 0.052 0.000 2.528 27 Q HA 0.443 4.783 4.340 0.000 0.000 0.289 27 Q C -1.723 174.319 176.000 0.071 0.000 1.091 27 Q CA -1.059 54.774 55.803 0.049 0.000 0.797 27 Q CB 0.891 29.649 28.738 0.033 0.000 1.466 27 Q HN 0.136 nan 8.270 nan 0.000 0.436 28 D N 0.840 121.278 120.400 0.064 0.000 2.434 28 D HA 0.060 4.700 4.640 0.000 0.000 0.252 28 D C 0.142 176.497 176.300 0.091 0.000 1.185 28 D CA 0.135 54.184 54.000 0.082 0.000 0.886 28 D CB 0.919 41.754 40.800 0.057 0.000 1.148 28 D HN 0.387 nan 8.370 nan 0.000 0.483 29 V N 1.063 121.066 119.914 0.147 0.000 3.006 29 V HA 0.329 4.449 4.120 0.000 0.000 0.357 29 V C 1.093 177.273 176.094 0.143 0.000 1.377 29 V CA 0.037 62.403 62.300 0.110 0.000 1.198 29 V CB -0.719 31.133 31.823 0.049 0.000 1.216 29 V HN 0.623 nan 8.190 nan 0.000 0.520 30 S N 2.185 117.983 115.700 0.162 0.000 4.059 30 S HA -0.306 4.164 4.470 0.000 0.000 0.624 30 S C 1.352 176.112 174.600 0.265 0.000 2.019 30 S CA 2.852 61.147 58.200 0.159 0.000 4.197 30 S CB -1.480 61.781 63.200 0.100 0.000 0.215 30 S HN 1.610 nan 8.310 nan 0.000 0.609 31 T N -1.132 113.552 114.554 0.217 0.000 3.132 31 T HA 0.676 5.026 4.350 0.000 0.000 0.274 31 T C 0.077 174.863 174.700 0.143 0.000 1.011 31 T CA 0.712 62.982 62.100 0.283 0.000 0.899 31 T CB 0.592 69.606 68.868 0.243 0.000 1.089 31 T HN 1.053 nan 8.240 nan 0.000 0.543 32 A N 1.542 124.386 122.820 0.040 0.000 3.118 32 A HA 0.634 4.954 4.320 0.000 0.000 0.256 32 A C 0.038 177.507 177.584 -0.192 0.000 1.667 32 A CA -0.391 51.623 52.037 -0.038 0.000 1.338 32 A CB -0.651 18.334 19.000 -0.025 0.000 1.127 32 A HN 0.420 nan 8.150 nan 0.000 0.634 33 V N 0.588 120.321 119.914 -0.302 0.000 2.555 33 V HA 0.742 4.862 4.120 0.000 0.000 0.302 33 V C 0.404 176.334 176.094 -0.272 0.000 1.038 33 V CA -0.232 61.774 62.300 -0.490 0.000 0.887 33 V CB 1.597 32.774 31.823 -1.076 0.000 0.991 33 V HN 0.761 nan 8.190 nan 0.000 0.434 34 A N 3.644 126.294 122.820 -0.283 0.000 2.354 34 A HA 0.915 5.235 4.320 0.000 0.000 0.321 34 A C -1.793 175.568 177.584 -0.371 0.000 1.125 34 A CA -0.594 51.320 52.037 -0.206 0.000 0.799 34 A CB 1.181 20.088 19.000 -0.154 0.000 1.293 34 A HN 0.807 nan 8.150 nan 0.000 0.452 35 W N -0.116 121.066 121.300 -0.197 0.000 2.656 35 W HA 0.654 5.314 4.660 0.000 0.000 0.327 35 W C -1.338 175.037 176.519 -0.240 0.000 1.041 35 W CA 0.076 57.390 57.345 -0.052 0.000 1.229 35 W CB 1.595 31.072 29.460 0.028 0.000 1.397 35 W HN 0.598 nan 8.180 nan 0.000 0.479 36 Y N 1.316 121.857 120.300 0.402 0.000 2.499 36 Y HA 0.370 4.920 4.550 0.000 0.000 0.347 36 Y C -0.107 175.915 175.900 0.204 0.000 0.987 36 Y CA -1.333 56.911 58.100 0.241 0.000 1.044 36 Y CB 2.268 40.852 38.460 0.208 0.000 1.245 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 3.015 122.900 119.800 0.141 0.000 2.322 37 Q HA 0.364 4.704 4.340 0.000 0.000 0.265 37 Q C -1.501 174.411 176.000 -0.147 0.000 0.985 37 Q CA -0.819 54.851 55.803 -0.221 0.000 0.849 37 Q CB 1.723 30.283 28.738 -0.297 0.000 1.274 37 Q HN 0.802 nan 8.270 nan 0.000 0.449 38 Q N 3.676 123.362 119.800 -0.191 0.000 2.339 38 Q HA 0.312 4.653 4.340 0.000 0.000 0.268 38 Q C -1.398 174.513 176.000 -0.147 0.000 1.027 38 Q CA -0.720 55.026 55.803 -0.095 0.000 0.759 38 Q CB 1.294 30.054 28.738 0.037 0.000 1.244 38 Q HN 0.413 nan 8.270 nan 0.000 0.464 39 K N 4.505 124.812 120.400 -0.155 0.000 2.368 39 K HA 0.231 4.551 4.320 0.000 0.000 0.282 39 K C -2.460 174.119 176.600 -0.035 0.000 1.035 39 K CA -1.405 54.796 56.287 -0.143 0.000 0.973 39 K CB 0.581 32.984 32.500 -0.160 0.000 0.957 39 K HN 0.412 nan 8.250 nan 0.000 0.474 40 P HA -0.116 nan 4.420 nan 0.000 0.259 40 P C 0.244 177.563 177.300 0.032 0.000 1.155 40 P CA 1.174 64.311 63.100 0.062 0.000 0.759 40 P CB 0.323 32.096 31.700 0.122 0.000 0.753 41 G N 1.795 110.604 108.800 0.016 0.000 2.258 41 G HA2 -0.280 3.680 3.960 0.000 0.000 0.274 41 G HA3 -0.280 3.680 3.960 0.000 0.000 0.274 41 G C 0.044 174.937 174.900 -0.012 0.000 1.021 41 G CA 0.218 45.319 45.100 0.001 0.000 0.798 41 G HN 0.570 nan 8.290 nan 0.000 0.507 42 K N -0.766 119.620 120.400 -0.023 0.000 2.444 42 K HA 0.731 5.051 4.320 0.000 0.000 0.252 42 K C 0.241 176.812 176.600 -0.048 0.000 0.993 42 K CA -0.425 55.843 56.287 -0.032 0.000 0.847 42 K CB 1.999 34.482 32.500 -0.030 0.000 1.340 42 K HN 0.535 nan 8.250 nan 0.000 0.446 43 A N 2.523 125.315 122.820 -0.047 0.000 2.520 43 A HA 0.283 4.603 4.320 0.000 0.000 0.245 43 A C -2.171 175.379 177.584 -0.055 0.000 1.072 43 A CA -0.724 51.278 52.037 -0.058 0.000 0.761 43 A CB -0.725 18.249 19.000 -0.044 0.000 1.004 43 A HN 0.301 nan 8.150 nan 0.000 0.499 44 P HA 0.214 nan 4.420 nan 0.000 0.270 44 P C -0.472 176.851 177.300 0.038 0.000 1.227 44 P CA -0.002 63.080 63.100 -0.029 0.000 0.788 44 P CB 0.394 32.035 31.700 -0.098 0.000 0.926 45 K N 1.212 121.665 120.400 0.087 0.000 2.426 45 K HA 0.412 4.732 4.320 0.000 0.000 0.254 45 K C -1.158 175.491 176.600 0.082 0.000 0.936 45 K CA -0.939 55.380 56.287 0.054 0.000 0.801 45 K CB 0.776 33.266 32.500 -0.018 0.000 1.139 45 K HN 0.219 nan 8.250 nan 0.000 0.424 46 L N 6.254 127.465 121.223 -0.019 0.000 2.418 46 L HA 0.169 4.509 4.340 0.000 0.000 0.274 46 L C -0.077 176.697 176.870 -0.160 0.000 1.135 46 L CA 0.552 55.253 54.840 -0.231 0.000 0.870 46 L CB 0.282 42.108 42.059 -0.388 0.000 1.154 46 L HN 0.861 nan 8.230 nan 0.000 0.462 47 L N 5.122 126.261 121.223 -0.141 0.000 2.262 47 L HA 0.310 4.651 4.340 0.000 0.000 0.197 47 L C 0.282 177.189 176.870 0.061 0.000 1.073 47 L CA 0.331 55.134 54.840 -0.061 0.000 0.800 47 L CB 0.076 42.053 42.059 -0.138 0.000 0.987 47 L HN 0.457 nan 8.230 nan 0.000 0.470 48 I N -0.884 119.731 120.570 0.075 0.000 2.647 48 I HA 0.265 4.435 4.170 0.000 0.000 0.295 48 I C -1.305 174.897 176.117 0.141 0.000 1.078 48 I CA -0.842 60.537 61.300 0.132 0.000 1.048 48 I CB 2.393 40.518 38.000 0.208 0.000 1.239 48 I HN -0.031 nan 8.210 nan 0.000 0.421 49 Y N 2.498 122.875 120.300 0.128 0.000 2.545 49 Y HA 0.621 5.171 4.550 0.000 0.000 0.348 49 Y C 0.505 176.513 175.900 0.180 0.000 1.002 49 Y CA -1.654 56.492 58.100 0.078 0.000 1.039 49 Y CB 1.551 40.035 38.460 0.040 0.000 1.271 49 Y HN 0.575 nan 8.280 nan 0.000 0.467 50 S N 1.126 116.985 115.700 0.265 0.000 3.682 50 S HA -0.122 4.348 4.470 0.000 0.000 0.354 50 S C 0.944 175.705 174.600 0.268 0.000 1.034 50 S CA 1.304 59.652 58.200 0.246 0.000 1.084 50 S CB -1.691 61.678 63.200 0.281 0.000 0.903 50 S HN 2.592 nan 8.310 nan 0.000 0.470 51 A N -1.089 121.858 122.820 0.213 0.000 1.699 51 A HA -0.312 4.008 4.320 0.000 0.000 0.227 51 A C 1.752 179.489 177.584 0.254 0.000 0.493 51 A CA 2.287 54.508 52.037 0.308 0.000 1.113 51 A CB -2.536 16.703 19.000 0.400 0.000 1.450 51 A HN 2.182 nan 8.150 nan 0.000 0.714 52 S N -1.894 113.886 115.700 0.134 0.000 2.604 52 S HA 0.598 5.068 4.470 0.000 0.000 0.235 52 S C 0.166 174.633 174.600 -0.221 0.000 1.043 52 S CA 0.252 58.418 58.200 -0.056 0.000 0.997 52 S CB 0.010 63.113 63.200 -0.162 0.000 0.956 52 S HN 0.697 nan 8.310 nan 0.000 0.535 53 F N 2.241 122.035 119.950 -0.259 0.000 2.427 53 F HA 0.560 5.087 4.527 0.000 0.000 0.352 53 F C 0.100 175.616 175.800 -0.474 0.000 1.100 53 F CA -1.099 56.624 58.000 -0.461 0.000 1.191 53 F CB 0.861 39.357 39.000 -0.839 0.000 1.128 53 F HN 0.100 nan 8.300 nan 0.000 0.533 54 L N 5.238 126.422 121.223 -0.065 0.000 2.305 54 L HA 0.269 4.609 4.340 0.000 0.000 0.281 54 L C -0.846 176.150 176.870 0.210 0.000 1.085 54 L CA -0.498 54.376 54.840 0.057 0.000 0.813 54 L CB 0.182 42.275 42.059 0.057 0.000 1.157 54 L HN 0.489 nan 8.230 nan 0.000 0.436 55 Y N 3.825 124.235 120.300 0.184 0.000 2.346 55 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 55 Y C 0.693 176.688 175.900 0.159 0.000 1.178 55 Y CA -0.127 58.136 58.100 0.272 0.000 1.331 55 Y CB 0.819 39.403 38.460 0.207 0.000 1.253 55 Y HN 0.786 nan 8.280 nan 0.000 0.529 56 S N 3.907 119.302 115.700 -0.509 0.000 2.546 56 S HA 0.377 4.847 4.470 0.000 0.000 0.290 56 S C 1.060 175.529 174.600 -0.217 0.000 1.290 56 S CA 0.268 58.276 58.200 -0.320 0.000 1.069 56 S CB 0.226 63.226 63.200 -0.334 0.000 0.846 56 S HN 1.736 nan 8.310 nan 0.000 0.495 57 G N 1.874 110.646 108.800 -0.046 0.000 2.254 57 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 57 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 57 G C 0.081 175.032 174.900 0.084 0.000 1.003 57 G CA -0.157 44.958 45.100 0.025 0.000 0.622 57 G HN 1.247 nan 8.290 nan 0.000 0.507 58 V N 3.335 123.320 119.914 0.118 0.000 2.637 58 V HA 0.398 4.519 4.120 0.000 0.000 0.296 58 V C -1.230 174.968 176.094 0.174 0.000 1.046 58 V CA -0.849 61.541 62.300 0.149 0.000 1.066 58 V CB 1.038 32.951 31.823 0.151 0.000 0.968 58 V HN 0.217 nan 8.190 nan 0.000 0.483 59 P HA 0.077 nan 4.420 nan 0.000 0.266 59 P C 0.844 178.262 177.300 0.197 0.000 1.195 59 P CA 0.009 63.232 63.100 0.204 0.000 0.768 59 P CB 0.500 32.337 31.700 0.229 0.000 0.838 60 S N 3.254 119.005 115.700 0.085 0.000 2.465 60 S HA -0.226 4.244 4.470 0.000 0.000 0.241 60 S C 1.518 176.114 174.600 -0.006 0.000 1.000 60 S CA 0.794 59.019 58.200 0.042 0.000 0.964 60 S CB -0.746 62.459 63.200 0.008 0.000 0.763 60 S HN 0.597 nan 8.310 nan 0.000 0.512 61 R N 0.206 120.658 120.500 -0.079 0.000 2.285 61 R HA 0.117 4.457 4.340 0.000 0.000 0.213 61 R C -0.474 175.620 176.300 -0.343 0.000 1.068 61 R CA 0.347 56.305 56.100 -0.237 0.000 1.004 61 R CB -0.547 29.547 30.300 -0.343 0.000 0.873 61 R HN 0.399 nan 8.270 nan 0.000 0.467 62 F N 1.860 121.777 119.950 -0.055 0.000 2.404 62 F HA 0.337 4.864 4.527 0.000 0.000 0.345 62 F C 0.483 176.228 175.800 -0.092 0.000 1.110 62 F CA -0.352 57.597 58.000 -0.085 0.000 1.130 62 F CB 1.664 40.639 39.000 -0.041 0.000 1.129 62 F HN 0.096 nan 8.300 nan 0.000 0.500 63 S N 1.218 116.934 115.700 0.028 0.000 2.607 63 S HA 0.946 5.416 4.470 0.000 0.000 0.273 63 S C -0.767 173.775 174.600 -0.098 0.000 1.148 63 S CA -0.755 57.425 58.200 -0.033 0.000 0.833 63 S CB 1.783 64.946 63.200 -0.062 0.000 1.130 63 S HN 0.963 nan 8.310 nan 0.000 0.470 64 G N 0.133 108.892 108.800 -0.067 0.000 2.619 64 G HA2 0.784 4.744 3.960 0.000 0.000 0.296 64 G HA3 0.784 4.744 3.960 0.000 0.000 0.296 64 G C -0.874 174.047 174.900 0.034 0.000 1.334 64 G CA -0.411 44.667 45.100 -0.037 0.000 0.934 64 G HN 1.659 nan 8.290 nan 0.000 0.476 65 S N -1.361 114.405 115.700 0.109 0.000 2.625 65 S HA 0.961 5.431 4.470 0.000 0.000 0.271 65 S C -0.039 174.663 174.600 0.171 0.000 1.161 65 S CA -0.031 58.227 58.200 0.097 0.000 0.820 65 S CB 1.635 64.845 63.200 0.016 0.000 1.137 65 S HN 2.695 nan 8.310 nan 0.000 0.470 66 G N -0.080 108.757 108.800 0.061 0.000 2.497 66 G HA2 0.455 4.416 3.960 0.000 0.000 0.686 66 G HA3 0.455 4.416 3.960 0.000 0.000 0.686 66 G C -0.602 174.208 174.900 -0.150 0.000 1.288 66 G CA 0.041 45.058 45.100 -0.138 0.000 0.899 66 G HN 2.428 nan 8.290 nan 0.000 0.608 67 S N -1.119 114.311 115.700 -0.451 0.000 2.565 67 S HA 0.902 5.372 4.470 0.000 0.000 0.274 67 S C 0.999 175.443 174.600 -0.260 0.000 1.144 67 S CA 0.753 58.851 58.200 -0.169 0.000 0.849 67 S CB 1.306 64.517 63.200 0.018 0.000 1.103 67 S HN 3.143 nan 8.310 nan 0.000 0.455 68 G N 1.686 110.501 108.800 0.025 0.000 4.886 68 G HA2 -0.317 3.643 3.960 0.000 0.000 0.305 68 G HA3 -0.317 3.643 3.960 0.000 0.000 0.305 68 G C 0.808 175.772 174.900 0.106 0.000 1.483 68 G CA 1.086 46.215 45.100 0.048 0.000 1.029 68 G HN 1.622 nan 8.290 nan 0.000 0.746 69 T N 0.648 115.151 114.554 -0.083 0.000 3.010 69 T HA 0.307 4.658 4.350 0.000 0.000 0.252 69 T C -0.389 174.284 174.700 -0.046 0.000 0.963 69 T CA 0.759 62.885 62.100 0.042 0.000 0.952 69 T CB 0.450 69.331 68.868 0.022 0.000 1.182 69 T HN 0.464 nan 8.240 nan 0.000 0.495 70 D N 0.895 121.042 120.400 -0.422 0.000 2.391 70 D HA 0.547 5.187 4.640 0.000 0.000 0.245 70 D C -1.231 174.707 176.300 -0.603 0.000 1.069 70 D CA -0.192 53.635 54.000 -0.287 0.000 0.831 70 D CB 1.465 42.178 40.800 -0.146 0.000 1.204 70 D HN 0.160 nan 8.370 nan 0.000 0.503 71 F N 0.177 120.223 119.950 0.161 0.000 2.588 71 F HA 0.509 5.036 4.527 0.000 0.000 0.314 71 F C 0.463 176.477 175.800 0.358 0.000 1.069 71 F CA -0.786 57.371 58.000 0.261 0.000 0.931 71 F CB 2.400 41.569 39.000 0.283 0.000 1.260 71 F HN 0.047 nan 8.300 nan 0.000 0.465 72 T N 0.543 115.388 114.554 0.485 0.000 3.032 72 T HA 0.636 4.986 4.350 0.000 0.000 0.312 72 T C -1.752 172.830 174.700 -0.195 0.000 1.078 72 T CA -0.695 61.510 62.100 0.174 0.000 1.028 72 T CB 1.500 70.394 68.868 0.044 0.000 1.091 72 T HN 0.622 nan 8.240 nan 0.000 0.457 73 L N 2.786 123.543 121.223 -0.777 0.000 2.296 73 L HA 0.769 5.109 4.340 0.000 0.000 0.286 73 L C -0.475 176.082 176.870 -0.521 0.000 1.023 73 L CA 0.190 54.399 54.840 -1.052 0.000 0.812 73 L CB 1.654 42.588 42.059 -1.874 0.000 1.223 73 L HN 0.923 nan 8.230 nan 0.000 0.421 74 T N 6.538 120.890 114.554 -0.337 0.000 2.807 74 T HA 0.575 4.926 4.350 0.000 0.000 0.279 74 T C -0.148 174.420 174.700 -0.221 0.000 0.993 74 T CA -0.116 61.844 62.100 -0.234 0.000 0.970 74 T CB 0.899 69.667 68.868 -0.166 0.000 0.950 74 T HN 0.451 nan 8.240 nan 0.000 0.441 75 I N 3.190 123.607 120.570 -0.255 0.000 2.337 75 I HA 0.165 4.335 4.170 0.000 0.000 0.285 75 I C 1.691 177.645 176.117 -0.272 0.000 1.041 75 I CA -0.516 60.572 61.300 -0.353 0.000 1.199 75 I CB 1.373 39.132 38.000 -0.402 0.000 1.370 75 I HN 0.762 nan 8.210 nan 0.000 0.470 76 S N 2.952 118.500 115.700 -0.252 0.000 2.370 76 S HA -0.127 4.343 4.470 0.000 0.000 0.226 76 S C 1.009 175.514 174.600 -0.159 0.000 1.033 76 S CA 0.751 58.846 58.200 -0.176 0.000 1.011 76 S CB -0.009 63.102 63.200 -0.148 0.000 0.852 76 S HN 0.568 nan 8.310 nan 0.000 0.457 77 S N 0.513 116.099 115.700 -0.191 0.000 2.620 77 S HA 0.498 4.968 4.470 0.000 0.000 0.244 77 S C -0.908 173.597 174.600 -0.159 0.000 1.192 77 S CA -0.828 57.285 58.200 -0.146 0.000 1.148 77 S CB 0.511 63.642 63.200 -0.114 0.000 1.106 77 S HN 0.440 nan 8.310 nan 0.000 0.474 78 L N 5.077 126.221 121.223 -0.132 0.000 2.513 78 L HA 0.321 4.661 4.340 0.000 0.000 0.272 78 L C -0.009 176.823 176.870 -0.063 0.000 1.187 78 L CA 1.115 55.892 54.840 -0.104 0.000 0.895 78 L CB 0.467 42.488 42.059 -0.063 0.000 1.147 78 L HN 0.588 nan 8.230 nan 0.000 0.483 79 Q N 6.293 126.068 119.800 -0.042 0.000 2.248 79 Q HA 0.398 4.738 4.340 0.000 0.000 0.263 79 Q C -1.793 174.233 176.000 0.043 0.000 1.007 79 Q CA -2.064 53.735 55.803 -0.006 0.000 0.877 79 Q CB 0.939 29.673 28.738 -0.006 0.000 1.315 79 Q HN 0.368 nan 8.270 nan 0.000 0.454 80 P HA -0.207 nan 4.420 nan 0.000 0.216 80 P C 0.848 178.257 177.300 0.182 0.000 1.150 80 P CA 1.467 64.620 63.100 0.089 0.000 0.843 80 P CB 0.253 31.980 31.700 0.046 0.000 0.787 81 E N -0.589 119.684 120.200 0.122 0.000 2.516 81 E HA -0.135 4.215 4.350 0.000 0.000 0.199 81 E C 0.308 176.917 176.600 0.015 0.000 1.069 81 E CA 0.824 57.275 56.400 0.085 0.000 0.876 81 E CB -0.788 28.943 29.700 0.051 0.000 0.843 81 E HN 0.266 nan 8.360 nan 0.000 0.530 82 D N 1.035 121.504 120.400 0.115 0.000 2.339 82 D HA 0.047 4.687 4.640 0.000 0.000 0.217 82 D C 0.411 176.841 176.300 0.217 0.000 1.050 82 D CA -0.185 53.931 54.000 0.194 0.000 0.856 82 D CB -0.342 40.594 40.800 0.227 0.000 0.922 82 D HN 0.295 nan 8.370 nan 0.000 0.518 83 F N 1.401 121.443 119.950 0.153 0.000 2.578 83 F HA 0.426 4.953 4.527 0.000 0.000 0.376 83 F C 0.154 176.011 175.800 0.095 0.000 1.085 83 F CA -0.970 57.112 58.000 0.138 0.000 1.260 83 F CB 0.478 39.520 39.000 0.070 0.000 1.095 83 F HN -0.049 nan 8.300 nan 0.000 0.573 84 A N 2.552 125.447 122.820 0.126 0.000 2.361 84 A HA 0.590 4.910 4.320 0.000 0.000 0.297 84 A C -0.973 176.557 177.584 -0.089 0.000 1.036 84 A CA -0.838 51.114 52.037 -0.141 0.000 0.589 84 A CB 0.273 18.974 19.000 -0.498 0.000 1.418 84 A HN 0.817 nan 8.150 nan 0.000 0.539 85 T N 1.168 115.604 114.554 -0.197 0.000 2.771 85 T HA 0.610 4.960 4.350 0.000 0.000 0.281 85 T C -1.343 173.125 174.700 -0.386 0.000 0.982 85 T CA 0.322 62.299 62.100 -0.205 0.000 0.978 85 T CB 0.196 68.959 68.868 -0.175 0.000 0.930 85 T HN 0.351 nan 8.240 nan 0.000 0.447 86 Y N 2.133 122.344 120.300 -0.149 0.000 2.331 86 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 86 Y C -0.412 175.477 175.900 -0.018 0.000 0.992 86 Y CA -0.891 57.230 58.100 0.036 0.000 1.121 86 Y CB 0.955 39.502 38.460 0.145 0.000 1.184 86 Y HN 0.583 nan 8.280 nan 0.000 0.469 87 Y N 1.889 122.440 120.300 0.417 0.000 2.409 87 Y HA 0.510 5.060 4.550 0.000 0.000 0.343 87 Y C 0.047 176.132 175.900 0.308 0.000 0.973 87 Y CA -1.405 56.888 58.100 0.322 0.000 1.064 87 Y CB 1.372 39.937 38.460 0.174 0.000 1.207 87 Y HN 0.724 nan 8.280 nan 0.000 0.452 88 c N 2.060 120.733 118.600 0.121 0.000 2.366 88 c HA 0.796 5.366 4.570 0.000 0.000 0.345 88 c C -0.541 173.506 174.090 -0.071 0.000 1.209 88 c CA -0.610 55.468 56.329 -0.418 0.000 2.050 88 c CB 0.977 42.811 42.510 -1.127 0.000 2.359 88 c HN 0.912 nan 8.230 nan 0.000 0.527 89 Q N 1.673 121.371 119.800 -0.170 0.000 2.331 89 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 89 Q C -1.335 174.485 176.000 -0.299 0.000 1.062 89 Q CA -0.162 55.482 55.803 -0.265 0.000 0.806 89 Q CB 2.091 30.569 28.738 -0.433 0.000 1.312 89 Q HN 0.933 nan 8.270 nan 0.000 0.431 90 Q N 0.848 120.469 119.800 -0.297 0.000 2.256 90 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 90 Q C -0.734 175.144 176.000 -0.204 0.000 0.936 90 Q CA -0.350 55.299 55.803 -0.257 0.000 0.903 90 Q CB 1.821 30.427 28.738 -0.220 0.000 1.263 90 Q HN 0.490 nan 8.270 nan 0.000 0.440 91 S N 1.082 116.689 115.700 -0.156 0.000 2.902 91 S HA 0.112 4.582 4.470 0.000 0.000 0.250 91 S C 0.604 175.157 174.600 -0.078 0.000 1.046 91 S CA -0.383 57.746 58.200 -0.118 0.000 1.069 91 S CB 0.507 63.646 63.200 -0.102 0.000 0.967 91 S HN 0.578 nan 8.310 nan 0.000 0.530 92 Q N 1.962 121.719 119.800 -0.071 0.000 2.089 92 Q HA 0.367 4.707 4.340 0.000 0.000 0.195 92 Q C -0.017 175.961 176.000 -0.035 0.000 0.963 92 Q CA 1.273 57.053 55.803 -0.038 0.000 0.834 92 Q CB 0.070 28.797 28.738 -0.019 0.000 0.906 92 Q HN 0.764 nan 8.270 nan 0.000 0.452 93 I N 0.535 121.078 120.570 -0.045 0.000 2.439 93 I HA 0.248 4.418 4.170 0.000 0.000 0.285 93 I C -0.660 175.426 176.117 -0.052 0.000 1.021 93 I CA -0.711 60.566 61.300 -0.038 0.000 1.091 93 I CB 2.085 40.071 38.000 -0.025 0.000 1.242 93 I HN -0.097 nan 8.210 nan 0.000 0.439 94 S N 7.072 122.743 115.700 -0.049 0.000 2.562 94 S HA 0.248 4.718 4.470 0.000 0.000 0.281 94 S C -2.083 172.490 174.600 -0.046 0.000 1.333 94 S CA -0.797 57.370 58.200 -0.055 0.000 1.052 94 S CB 0.409 63.581 63.200 -0.047 0.000 0.884 94 S HN 0.357 nan 8.310 nan 0.000 0.506 95 P HA 0.280 nan 4.420 nan 0.000 0.280 95 P C -2.788 174.453 177.300 -0.099 0.000 1.244 95 P CA -1.892 61.167 63.100 -0.067 0.000 0.784 95 P CB 0.215 31.883 31.700 -0.053 0.000 0.913 96 P HA 0.046 nan 4.420 nan 0.000 0.260 96 P C -0.097 177.022 177.300 -0.302 0.000 1.651 96 P CA 0.023 62.995 63.100 -0.215 0.000 1.139 96 P CB -0.548 31.010 31.700 -0.238 0.000 1.756 97 T N 0.651 115.072 114.554 -0.222 0.000 2.869 97 T HA 0.375 4.725 4.350 0.000 0.000 0.295 97 T C 0.185 174.748 174.700 -0.229 0.000 0.987 97 T CA -0.466 61.531 62.100 -0.172 0.000 1.109 97 T CB 0.277 69.104 68.868 -0.068 0.000 0.932 97 T HN -0.029 nan 8.240 nan 0.000 0.518 98 F N 1.453 121.358 119.950 -0.074 0.000 2.410 98 F HA 0.518 5.046 4.527 0.000 0.000 0.334 98 F C 1.553 177.358 175.800 0.008 0.000 1.134 98 F CA -0.065 57.902 58.000 -0.055 0.000 1.227 98 F CB 0.432 39.368 39.000 -0.107 0.000 1.194 98 F HN 0.919 nan 8.300 nan 0.000 0.571 99 G N 0.882 109.846 108.800 0.273 0.000 2.606 99 G HA2 0.235 4.195 3.960 0.000 0.000 0.252 99 G HA3 0.235 4.195 3.960 0.000 0.000 0.252 99 G C 0.435 175.515 174.900 0.299 0.000 1.206 99 G CA -0.483 44.747 45.100 0.218 0.000 0.861 99 G HN 0.813 nan 8.290 nan 0.000 0.561 100 Q N -0.149 119.774 119.800 0.206 0.000 2.248 100 Q HA 0.220 4.560 4.340 0.000 0.000 0.208 100 Q C 1.192 177.311 176.000 0.199 0.000 0.984 100 Q CA 0.819 56.736 55.803 0.190 0.000 0.875 100 Q CB -0.343 28.467 28.738 0.119 0.000 0.910 100 Q HN 1.534 nan 8.270 nan 0.000 0.433 101 G N -0.920 107.933 108.800 0.088 0.000 2.619 101 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 101 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 101 G C -0.787 174.040 174.900 -0.122 0.000 1.256 101 G CA -0.444 44.442 45.100 -0.357 0.000 0.826 101 G HN 0.144 nan 8.290 nan 0.000 0.619 102 T N 0.961 115.444 114.554 -0.117 0.000 2.985 102 T HA 0.456 4.806 4.350 0.000 0.000 0.315 102 T C 0.033 174.779 174.700 0.077 0.000 1.001 102 T CA -0.585 61.542 62.100 0.044 0.000 1.016 102 T CB 1.392 70.342 68.868 0.136 0.000 0.993 102 T HN 0.737 nan 8.240 nan 0.000 0.454 103 K N 3.557 123.998 120.400 0.068 0.000 2.316 103 K HA 0.461 4.781 4.320 0.000 0.000 0.289 103 K C -0.534 176.169 176.600 0.172 0.000 1.070 103 K CA -0.397 55.957 56.287 0.111 0.000 0.928 103 K CB 0.385 32.940 32.500 0.092 0.000 1.039 103 K HN 0.310 nan 8.250 nan 0.000 0.480 104 V N 5.069 125.138 119.914 0.257 0.000 2.383 104 V HA 0.160 4.280 4.120 0.000 0.000 0.275 104 V C 0.533 176.793 176.094 0.276 0.000 1.036 104 V CA -0.285 62.170 62.300 0.258 0.000 0.889 104 V CB 1.023 33.042 31.823 0.327 0.000 0.985 104 V HN 0.916 nan 8.190 nan 0.000 0.459 105 E N 4.420 124.749 120.200 0.215 0.000 3.371 105 E HA 0.546 4.896 4.350 0.000 0.000 0.263 105 E C -0.571 176.130 176.600 0.168 0.000 0.652 105 E CA -0.793 55.733 56.400 0.211 0.000 1.779 105 E CB 1.486 31.313 29.700 0.211 0.000 1.956 105 E HN 0.527 nan 8.360 nan 0.000 0.401 106 K N -0.221 120.178 120.400 -0.001 0.000 2.543 106 K HA 0.348 4.668 4.320 0.000 0.000 0.255 106 K C -1.359 175.120 176.600 -0.202 0.000 0.934 106 K CA -0.545 55.730 56.287 -0.019 0.000 0.810 106 K CB 1.667 34.211 32.500 0.073 0.000 1.315 106 K HN 0.491 nan 8.250 nan 0.000 0.433 107 R N -0.030 120.223 120.500 -0.411 0.000 2.909 107 R HA 0.431 4.771 4.340 0.000 0.000 0.262 107 R C -1.099 175.082 176.300 -0.199 0.000 1.095 107 R CA -0.855 55.034 56.100 -0.352 0.000 0.965 107 R CB 0.394 30.419 30.300 -0.458 0.000 1.300 107 R HN 0.321 nan 8.270 nan 0.000 0.442 108 T N 0.244 114.735 114.554 -0.104 0.000 2.860 108 T HA 0.339 4.689 4.350 0.000 0.000 0.299 108 T C -0.110 174.682 174.700 0.153 0.000 1.045 108 T CA -0.411 61.707 62.100 0.031 0.000 1.071 108 T CB 0.628 69.506 68.868 0.017 0.000 0.985 108 T HN 0.317 nan 8.240 nan 0.000 0.537 109 V N 2.658 122.693 119.914 0.202 0.000 2.740 109 V HA 0.501 4.621 4.120 0.000 0.000 0.303 109 V C 0.507 176.747 176.094 0.243 0.000 1.054 109 V CA -0.143 62.321 62.300 0.272 0.000 1.106 109 V CB 0.676 32.595 31.823 0.160 0.000 0.957 109 V HN 1.020 nan 8.190 nan 0.000 0.486 110 A N 4.014 127.035 122.820 0.336 0.000 2.427 110 A HA 0.841 5.161 4.320 0.000 0.000 0.298 110 A C -0.179 177.596 177.584 0.320 0.000 1.036 110 A CA -0.198 51.998 52.037 0.265 0.000 0.701 110 A CB 1.416 20.542 19.000 0.210 0.000 1.250 110 A HN 1.329 nan 8.150 nan 0.000 0.412 111 A N 3.306 126.256 122.820 0.216 0.000 2.386 111 A HA 0.726 5.046 4.320 0.000 0.000 0.248 111 A C -2.343 175.283 177.584 0.070 0.000 1.082 111 A CA -1.180 50.946 52.037 0.149 0.000 0.789 111 A CB -0.309 18.750 19.000 0.099 0.000 1.025 111 A HN 0.578 nan 8.150 nan 0.000 0.490 112 P HA 0.259 nan 4.420 nan 0.000 0.290 112 P C -0.719 176.560 177.300 -0.034 0.000 1.276 112 P CA -0.324 62.766 63.100 -0.017 0.000 0.808 112 P CB 1.151 32.700 31.700 -0.252 0.000 0.966 113 S N 1.526 117.247 115.700 0.035 0.000 2.488 113 S HA 0.252 4.722 4.470 0.000 0.000 0.278 113 S C 0.544 175.056 174.600 -0.147 0.000 1.259 113 S CA -0.572 57.587 58.200 -0.068 0.000 1.061 113 S CB 0.007 63.271 63.200 0.106 0.000 0.910 113 S HN 0.229 nan 8.310 nan 0.000 0.491 114 V N 3.839 123.519 119.914 -0.390 0.000 2.612 114 V HA 0.637 4.757 4.120 0.000 0.000 0.301 114 V C -0.590 175.103 176.094 -0.668 0.000 1.046 114 V CA -0.601 61.506 62.300 -0.322 0.000 0.946 114 V CB 0.745 32.420 31.823 -0.246 0.000 1.003 114 V HN 0.803 nan 8.190 nan 0.000 0.459 115 F N 2.991 122.883 119.950 -0.096 0.000 2.604 115 F HA 0.571 5.098 4.527 0.000 0.000 0.316 115 F C -0.417 175.201 175.800 -0.303 0.000 1.136 115 F CA -0.320 57.542 58.000 -0.229 0.000 0.989 115 F CB 1.718 40.565 39.000 -0.255 0.000 1.258 115 F HN 0.314 nan 8.300 nan 0.000 0.451 116 I N 3.026 123.479 120.570 -0.196 0.000 2.460 116 I HA 0.624 4.795 4.170 0.000 0.000 0.298 116 I C -1.593 174.304 176.117 -0.366 0.000 0.989 116 I CA -0.645 60.606 61.300 -0.082 0.000 1.173 116 I CB 1.198 39.306 38.000 0.180 0.000 1.338 116 I HN 0.450 nan 8.210 nan 0.000 0.456 117 F N 7.288 127.334 119.950 0.160 0.000 2.518 117 F HA 0.554 5.081 4.527 0.000 0.000 0.323 117 F C -2.272 173.424 175.800 -0.173 0.000 1.129 117 F CA -2.104 55.883 58.000 -0.022 0.000 0.920 117 F CB 1.500 40.507 39.000 0.012 0.000 1.160 117 F HN 0.253 nan 8.300 nan 0.000 0.440 118 P HA 0.319 nan 4.420 nan 0.000 0.281 118 P C -2.750 174.408 177.300 -0.238 0.000 1.264 118 P CA -2.023 60.721 63.100 -0.593 0.000 0.824 118 P CB 0.300 31.378 31.700 -1.038 0.000 1.092 119 P HA 0.063 nan 4.420 nan 0.000 0.276 119 P C 0.108 177.302 177.300 -0.176 0.000 1.235 119 P CA 0.047 62.989 63.100 -0.264 0.000 0.772 119 P CB 0.202 31.607 31.700 -0.492 0.000 0.871 120 S N 1.893 117.518 115.700 -0.125 0.000 2.569 120 S HA 0.001 4.471 4.470 0.000 0.000 0.274 120 S C 0.942 175.506 174.600 -0.061 0.000 1.353 120 S CA -0.134 58.018 58.200 -0.080 0.000 1.023 120 S CB 0.305 63.462 63.200 -0.071 0.000 0.876 120 S HN 0.391 nan 8.310 nan 0.000 0.540 121 D N 1.102 121.485 120.400 -0.029 0.000 2.117 121 D HA -0.118 4.523 4.640 0.000 0.000 0.197 121 D C 1.834 178.123 176.300 -0.019 0.000 0.987 121 D CA 1.540 55.534 54.000 -0.009 0.000 0.829 121 D CB -0.355 40.447 40.800 0.003 0.000 0.961 121 D HN 0.807 nan 8.370 nan 0.000 0.460 122 E N 0.492 120.675 120.200 -0.027 0.000 2.086 122 E HA -0.264 4.086 4.350 0.000 0.000 0.200 122 E C 2.098 178.677 176.600 -0.035 0.000 1.012 122 E CA 1.267 57.649 56.400 -0.029 0.000 0.812 122 E CB -0.056 29.624 29.700 -0.034 0.000 0.743 122 E HN 0.297 nan 8.360 nan 0.000 0.453 123 Q N -0.037 119.731 119.800 -0.053 0.000 2.119 123 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 123 Q C 2.073 178.039 176.000 -0.056 0.000 0.972 123 Q CA 0.782 56.547 55.803 -0.064 0.000 0.847 123 Q CB 0.106 28.787 28.738 -0.094 0.000 0.903 123 Q HN 0.171 nan 8.270 nan 0.000 0.433 124 L N 1.182 122.374 121.223 -0.051 0.000 2.131 124 L HA -0.172 4.168 4.340 0.000 0.000 0.210 124 L C 2.056 178.924 176.870 -0.004 0.000 1.092 124 L CA 1.712 56.536 54.840 -0.026 0.000 0.759 124 L CB -0.628 41.437 42.059 0.009 0.000 0.903 124 L HN 0.157 nan 8.230 nan 0.000 0.435 125 K N -0.810 119.586 120.400 -0.006 0.000 2.103 125 K HA -0.117 4.203 4.320 0.000 0.000 0.207 125 K C 2.019 178.616 176.600 -0.005 0.000 1.048 125 K CA 1.565 57.851 56.287 -0.001 0.000 0.930 125 K CB -0.220 32.278 32.500 -0.004 0.000 0.716 125 K HN 0.285 nan 8.250 nan 0.000 0.444 126 S N -0.424 115.268 115.700 -0.014 0.000 2.442 126 S HA -0.045 4.425 4.470 0.000 0.000 0.236 126 S C 1.502 176.095 174.600 -0.012 0.000 1.007 126 S CA 1.026 59.217 58.200 -0.016 0.000 0.965 126 S CB 0.046 63.231 63.200 -0.025 0.000 0.773 126 S HN 0.625 nan 8.310 nan 0.000 0.504 127 G N 0.419 109.213 108.800 -0.009 0.000 2.184 127 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 127 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 127 G C 0.093 174.989 174.900 -0.006 0.000 0.995 127 G CA 0.053 45.153 45.100 -0.001 0.000 0.651 127 G HN 0.542 nan 8.290 nan 0.000 0.511 128 T N -0.092 114.445 114.554 -0.028 0.000 2.916 128 T HA 0.844 5.194 4.350 0.000 0.000 0.292 128 T C -0.301 174.341 174.700 -0.097 0.000 1.055 128 T CA 0.167 62.238 62.100 -0.047 0.000 1.009 128 T CB 2.271 71.110 68.868 -0.048 0.000 1.118 128 T HN 1.561 nan 8.240 nan 0.000 0.497 129 A N 1.232 123.966 122.820 -0.142 0.000 2.374 129 A HA 0.748 5.068 4.320 0.000 0.000 0.305 129 A C -0.472 176.960 177.584 -0.253 0.000 1.053 129 A CA -0.756 51.114 52.037 -0.279 0.000 0.726 129 A CB 1.290 19.980 19.000 -0.516 0.000 1.229 129 A HN 0.646 nan 8.150 nan 0.000 0.431 130 S N 0.972 116.526 115.700 -0.244 0.000 2.456 130 S HA 0.565 5.035 4.470 0.000 0.000 0.316 130 S C -0.386 174.095 174.600 -0.199 0.000 1.089 130 S CA -0.491 57.593 58.200 -0.194 0.000 1.101 130 S CB 1.372 64.496 63.200 -0.125 0.000 0.995 130 S HN 0.616 nan 8.310 nan 0.000 0.468 131 V N 3.873 123.660 119.914 -0.212 0.000 2.435 131 V HA 0.512 4.632 4.120 0.000 0.000 0.290 131 V C -0.349 175.788 176.094 0.072 0.000 1.030 131 V CA -0.634 61.616 62.300 -0.083 0.000 0.881 131 V CB 1.604 33.354 31.823 -0.122 0.000 0.983 131 V HN 0.663 nan 8.190 nan 0.000 0.445 132 V N 4.002 124.117 119.914 0.334 0.000 2.444 132 V HA 0.365 4.485 4.120 0.000 0.000 0.294 132 V C -0.243 176.229 176.094 0.631 0.000 1.022 132 V CA -0.486 62.084 62.300 0.449 0.000 0.850 132 V CB 1.714 33.706 31.823 0.281 0.000 0.992 132 V HN 1.009 nan 8.190 nan 0.000 0.426 133 c N 7.191 126.147 118.600 0.594 0.000 2.303 133 c HA 0.796 5.366 4.570 0.000 0.000 0.326 133 c C -0.418 173.838 174.090 0.277 0.000 1.285 133 c CA -0.571 55.947 56.329 0.314 0.000 1.675 133 c CB 0.391 42.862 42.510 -0.064 0.000 2.289 133 c HN 0.830 nan 8.230 nan 0.000 0.512 134 L N 7.003 128.405 121.223 0.299 0.000 2.322 134 L HA 0.788 5.128 4.340 0.000 0.000 0.281 134 L C -1.258 175.755 176.870 0.237 0.000 1.014 134 L CA -0.124 54.901 54.840 0.308 0.000 0.815 134 L CB 1.350 43.673 42.059 0.439 0.000 1.247 134 L HN 0.562 nan 8.230 nan 0.000 0.421 135 L N 5.068 126.412 121.223 0.201 0.000 2.305 135 L HA 0.551 4.891 4.340 0.000 0.000 0.284 135 L C -0.402 176.687 176.870 0.365 0.000 1.013 135 L CA -0.177 54.765 54.840 0.169 0.000 0.819 135 L CB 1.237 43.264 42.059 -0.053 0.000 1.227 135 L HN 0.605 nan 8.230 nan 0.000 0.417 136 N N 2.820 121.729 118.700 0.349 0.000 2.372 136 N HA 0.397 5.137 4.740 0.000 0.000 0.291 136 N C -0.693 174.993 175.510 0.293 0.000 1.024 136 N CA -0.318 52.919 53.050 0.311 0.000 0.873 136 N CB 0.934 39.603 38.487 0.303 0.000 1.206 136 N HN 0.433 nan 8.380 nan 0.000 0.486 137 N N 1.522 120.320 118.700 0.164 0.000 2.696 137 N HA -0.227 4.513 4.740 0.000 0.000 0.256 137 N C -1.252 174.340 175.510 0.137 0.000 1.031 137 N CA 0.903 53.996 53.050 0.072 0.000 0.730 137 N CB -1.693 36.841 38.487 0.078 0.000 0.894 137 N HN 0.476 nan 8.380 nan 0.000 0.544 138 F N -1.695 118.307 119.950 0.087 0.000 2.598 138 F HA 0.841 5.368 4.527 0.000 0.000 0.327 138 F C -0.523 175.443 175.800 0.277 0.000 1.057 138 F CA -1.438 56.613 58.000 0.085 0.000 0.957 138 F CB 1.434 40.338 39.000 -0.160 0.000 1.278 138 F HN 0.015 nan 8.300 nan 0.000 0.484 139 Y N 2.110 122.667 120.300 0.428 0.000 2.519 139 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 139 Y C -2.886 173.297 175.900 0.472 0.000 1.089 139 Y CA -2.212 56.130 58.100 0.404 0.000 1.025 139 Y CB 2.547 41.120 38.460 0.189 0.000 1.318 139 Y HN 0.536 nan 8.280 nan 0.000 0.452 140 P HA 0.155 nan 4.420 nan 0.000 0.286 140 P C 0.127 177.339 177.300 -0.147 0.000 1.293 140 P CA -0.057 62.481 63.100 -0.936 0.000 0.770 140 P CB 1.056 32.384 31.700 -0.620 0.000 1.206 141 R N -0.367 119.926 120.500 -0.345 0.000 2.148 141 R HA -0.078 4.262 4.340 0.000 0.000 0.227 141 R C 0.085 176.383 176.300 -0.004 0.000 1.103 141 R CA 0.888 56.769 56.100 -0.366 0.000 0.983 141 R CB -0.287 29.536 30.300 -0.794 0.000 0.874 141 R HN 0.488 nan 8.270 nan 0.000 0.451 142 E N 0.362 120.543 120.200 -0.033 0.000 2.415 142 E HA 0.169 4.519 4.350 0.000 0.000 0.260 142 E C -0.962 175.682 176.600 0.072 0.000 1.016 142 E CA 0.505 56.900 56.400 -0.009 0.000 0.924 142 E CB 1.207 30.873 29.700 -0.057 0.000 0.961 142 E HN 0.355 nan 8.360 nan 0.000 0.459 143 A N 3.660 126.494 122.820 0.024 0.000 2.589 143 A HA 0.543 4.863 4.320 0.000 0.000 0.296 143 A C -1.220 176.329 177.584 -0.059 0.000 1.062 143 A CA -0.876 51.147 52.037 -0.023 0.000 0.686 143 A CB 1.479 20.356 19.000 -0.205 0.000 1.282 143 A HN 0.417 nan 8.150 nan 0.000 0.404 144 K N 1.682 122.036 120.400 -0.077 0.000 2.323 144 K HA 0.674 4.994 4.320 0.000 0.000 0.259 144 K C -1.630 174.904 176.600 -0.110 0.000 0.947 144 K CA -0.416 55.828 56.287 -0.072 0.000 0.819 144 K CB 1.634 34.100 32.500 -0.058 0.000 1.109 144 K HN 0.509 nan 8.250 nan 0.000 0.429 145 V N 4.506 124.356 119.914 -0.107 0.000 2.444 145 V HA 0.336 4.456 4.120 0.000 0.000 0.294 145 V C -0.682 175.307 176.094 -0.175 0.000 1.022 145 V CA -0.834 61.358 62.300 -0.179 0.000 0.850 145 V CB 1.497 33.206 31.823 -0.189 0.000 0.992 145 V HN 0.795 nan 8.190 nan 0.000 0.426 146 Q N 2.875 122.535 119.800 -0.234 0.000 2.353 146 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 146 Q C -1.594 174.265 176.000 -0.234 0.000 1.045 146 Q CA -0.533 55.185 55.803 -0.142 0.000 0.811 146 Q CB 2.924 31.616 28.738 -0.076 0.000 1.305 146 Q HN 0.724 nan 8.270 nan 0.000 0.447 147 W N 1.732 123.036 121.300 0.005 0.000 2.496 147 W HA 0.436 5.096 4.660 0.000 0.000 0.327 147 W C -0.215 176.292 176.519 -0.020 0.000 1.086 147 W CA -0.454 56.900 57.345 0.014 0.000 1.222 147 W CB 1.289 30.774 29.460 0.042 0.000 1.304 147 W HN 0.243 nan 8.180 nan 0.000 0.547 148 K N 2.356 122.889 120.400 0.223 0.000 2.545 148 K HA 0.467 4.787 4.320 0.000 0.000 0.252 148 K C -1.380 175.200 176.600 -0.034 0.000 0.948 148 K CA -0.763 55.556 56.287 0.054 0.000 0.827 148 K CB 2.009 34.503 32.500 -0.011 0.000 1.128 148 K HN 0.146 nan 8.250 nan 0.000 0.429 149 V N 3.470 123.291 119.914 -0.155 0.000 2.328 149 V HA 0.107 4.227 4.120 0.000 0.000 0.278 149 V C -0.187 175.654 176.094 -0.422 0.000 1.021 149 V CA -0.623 61.414 62.300 -0.439 0.000 0.838 149 V CB 1.028 32.562 31.823 -0.481 0.000 0.999 149 V HN 0.849 nan 8.190 nan 0.000 0.447 150 D N 4.300 124.469 120.400 -0.385 0.000 2.697 150 D HA -0.249 4.391 4.640 0.000 0.000 0.235 150 D C 0.942 177.158 176.300 -0.141 0.000 1.167 150 D CA 1.335 55.212 54.000 -0.207 0.000 0.656 150 D CB -1.060 39.682 40.800 -0.097 0.000 1.025 150 D HN 1.001 nan 8.370 nan 0.000 0.419 151 N N -2.409 116.214 118.700 -0.130 0.000 2.863 151 N HA -0.280 4.460 4.740 0.000 0.000 0.245 151 N C -0.137 175.330 175.510 -0.072 0.000 1.001 151 N CA 0.853 53.852 53.050 -0.084 0.000 0.901 151 N CB -0.378 38.071 38.487 -0.063 0.000 1.124 151 N HN 0.468 nan 8.380 nan 0.000 0.582 152 A N 0.881 123.644 122.820 -0.094 0.000 2.260 152 A HA 0.608 4.928 4.320 0.000 0.000 0.314 152 A C 0.189 177.745 177.584 -0.046 0.000 1.257 152 A CA -0.422 51.570 52.037 -0.074 0.000 0.871 152 A CB 0.638 19.576 19.000 -0.103 0.000 1.166 152 A HN 0.238 nan 8.150 nan 0.000 0.522 153 L N 2.534 123.746 121.223 -0.018 0.000 2.453 153 L HA 0.121 4.461 4.340 0.000 0.000 0.272 153 L C 0.490 177.377 176.870 0.027 0.000 1.182 153 L CA 0.139 54.987 54.840 0.014 0.000 0.858 153 L CB 0.353 42.418 42.059 0.010 0.000 1.120 153 L HN 0.607 nan 8.230 nan 0.000 0.474 154 Q N 1.801 121.646 119.800 0.075 0.000 2.235 154 Q HA 0.372 4.713 4.340 0.000 0.000 0.256 154 Q C 0.159 176.205 176.000 0.076 0.000 0.951 154 Q CA -0.322 55.525 55.803 0.075 0.000 0.890 154 Q CB 2.041 30.847 28.738 0.114 0.000 1.279 154 Q HN 0.724 nan 8.270 nan 0.000 0.444 155 S N 0.719 116.447 115.700 0.047 0.000 2.310 155 S HA 0.225 4.695 4.470 0.000 0.000 0.176 155 S C 0.779 175.408 174.600 0.048 0.000 1.002 155 S CA 0.597 58.821 58.200 0.040 0.000 1.105 155 S CB -0.071 63.143 63.200 0.024 0.000 0.852 155 S HN 0.775 nan 8.310 nan 0.000 0.475 156 G N 2.372 111.191 108.800 0.033 0.000 5.001 156 G HA2 0.302 4.262 3.960 0.000 0.000 0.304 156 G HA3 0.302 4.262 3.960 0.000 0.000 0.304 156 G C -0.273 174.637 174.900 0.017 0.000 1.400 156 G CA -0.481 44.638 45.100 0.031 0.000 1.029 156 G HN 0.476 nan 8.290 nan 0.000 0.584 157 N N -0.397 118.307 118.700 0.008 0.000 2.291 157 N HA 0.134 4.874 4.740 0.000 0.000 0.244 157 N C 0.141 175.610 175.510 -0.067 0.000 1.216 157 N CA -0.242 52.789 53.050 -0.031 0.000 0.879 157 N CB 0.555 39.013 38.487 -0.049 0.000 1.167 157 N HN 0.225 nan 8.380 nan 0.000 0.515 158 S N -1.008 114.689 115.700 -0.005 0.000 2.564 158 S HA 0.634 5.104 4.470 0.000 0.000 0.274 158 S C -1.104 173.546 174.600 0.084 0.000 1.124 158 S CA -0.737 57.480 58.200 0.028 0.000 0.869 158 S CB 2.484 65.773 63.200 0.148 0.000 1.105 158 S HN 0.121 nan 8.310 nan 0.000 0.472 159 Q N 0.349 120.209 119.800 0.100 0.000 2.421 159 Q HA 0.521 4.861 4.340 0.000 0.000 0.280 159 Q C -1.432 174.640 176.000 0.121 0.000 1.085 159 Q CA -0.757 55.100 55.803 0.091 0.000 0.807 159 Q CB 2.755 31.526 28.738 0.055 0.000 1.405 159 Q HN 0.773 nan 8.270 nan 0.000 0.419 160 E N 0.588 120.848 120.200 0.100 0.000 2.212 160 E HA 0.544 4.894 4.350 0.000 0.000 0.268 160 E C -1.339 175.309 176.600 0.081 0.000 0.902 160 E CA -0.473 55.989 56.400 0.103 0.000 0.779 160 E CB 2.360 32.114 29.700 0.091 0.000 1.172 160 E HN 0.303 nan 8.360 nan 0.000 0.409 161 S N 1.577 117.329 115.700 0.087 0.000 2.536 161 S HA 0.613 5.083 4.470 0.000 0.000 0.287 161 S C -1.232 173.419 174.600 0.084 0.000 1.101 161 S CA -0.607 57.637 58.200 0.073 0.000 0.950 161 S CB 1.184 64.422 63.200 0.063 0.000 1.056 161 S HN 0.247 nan 8.310 nan 0.000 0.481 162 V N 3.204 123.161 119.914 0.072 0.000 2.735 162 V HA 0.586 4.706 4.120 0.000 0.000 0.310 162 V C 0.348 176.490 176.094 0.080 0.000 1.061 162 V CA -0.968 61.380 62.300 0.079 0.000 0.913 162 V CB 1.758 33.605 31.823 0.041 0.000 1.005 162 V HN 0.995 nan 8.190 nan 0.000 0.428 163 T N 0.195 114.802 114.554 0.088 0.000 2.904 163 T HA 0.450 4.800 4.350 0.000 0.000 0.290 163 T C 0.111 174.863 174.700 0.087 0.000 1.018 163 T CA -0.635 61.505 62.100 0.067 0.000 1.075 163 T CB 1.051 69.937 68.868 0.030 0.000 0.986 163 T HN 0.948 nan 8.240 nan 0.000 0.523 164 E N 1.720 121.943 120.200 0.038 0.000 2.428 164 E HA 0.005 4.355 4.350 0.000 0.000 0.257 164 E C -0.265 176.156 176.600 -0.298 0.000 1.197 164 E CA -0.655 55.721 56.400 -0.041 0.000 0.974 164 E CB 0.430 30.159 29.700 0.047 0.000 0.976 164 E HN 0.643 nan 8.360 nan 0.000 0.463 165 Q N 0.692 120.063 119.800 -0.715 0.000 2.349 165 Q HA -0.054 4.286 4.340 0.000 0.000 0.287 165 Q C -0.689 174.898 176.000 -0.688 0.000 1.044 165 Q CA 0.334 55.551 55.803 -0.977 0.000 0.918 165 Q CB 0.554 28.606 28.738 -1.143 0.000 1.242 165 Q HN 0.477 nan 8.270 nan 0.000 0.405 166 D N 0.056 120.192 120.400 -0.441 0.000 2.425 166 D HA -0.032 4.608 4.640 0.000 0.000 0.247 166 D C 0.722 176.967 176.300 -0.092 0.000 1.147 166 D CA 0.199 54.081 54.000 -0.196 0.000 0.879 166 D CB 0.824 41.535 40.800 -0.147 0.000 1.179 166 D HN 0.484 nan 8.370 nan 0.000 0.456 167 S N 3.207 118.959 115.700 0.086 0.000 2.515 167 S HA -0.153 4.317 4.470 0.000 0.000 0.231 167 S C 1.367 176.026 174.600 0.099 0.000 0.987 167 S CA 0.578 58.912 58.200 0.224 0.000 0.936 167 S CB -0.229 63.121 63.200 0.250 0.000 0.766 167 S HN 0.686 nan 8.310 nan 0.000 0.528 168 K N 1.333 121.752 120.400 0.032 0.000 2.329 168 K HA 0.120 4.440 4.320 0.000 0.000 0.198 168 K C 0.718 177.303 176.600 -0.024 0.000 1.085 168 K CA 0.979 57.271 56.287 0.009 0.000 0.961 168 K CB -0.175 32.330 32.500 0.008 0.000 0.971 168 K HN 0.466 nan 8.250 nan 0.000 0.502 169 D N 0.165 120.533 120.400 -0.054 0.000 2.469 169 D HA 0.101 4.741 4.640 0.000 0.000 0.213 169 D C -0.236 175.976 176.300 -0.146 0.000 1.135 169 D CA -0.065 53.886 54.000 -0.081 0.000 0.834 169 D CB 0.699 41.465 40.800 -0.056 0.000 1.009 169 D HN 0.067 nan 8.370 nan 0.000 0.507 170 S N -0.847 114.737 115.700 -0.193 0.000 3.380 170 S HA -0.204 4.266 4.470 0.000 0.000 0.300 170 S C 0.684 175.045 174.600 -0.399 0.000 1.255 170 S CA 1.167 59.178 58.200 -0.315 0.000 0.963 170 S CB -2.733 60.289 63.200 -0.297 0.000 1.106 170 S HN 0.840 nan 8.310 nan 0.000 0.629 171 T N -1.160 113.203 114.554 -0.318 0.000 2.824 171 T HA 0.692 5.042 4.350 0.000 0.000 0.277 171 T C -0.233 174.135 174.700 -0.553 0.000 0.975 171 T CA -0.476 61.452 62.100 -0.288 0.000 0.966 171 T CB 0.775 69.570 68.868 -0.123 0.000 1.054 171 T HN 0.181 nan 8.240 nan 0.000 0.533 172 Y N -0.818 119.223 120.300 -0.430 0.000 2.524 172 Y HA 0.630 5.180 4.550 0.000 0.000 0.344 172 Y C 0.473 175.999 175.900 -0.624 0.000 1.012 172 Y CA -0.901 56.853 58.100 -0.577 0.000 1.068 172 Y CB 2.558 40.513 38.460 -0.842 0.000 1.249 172 Y HN 0.741 nan 8.280 nan 0.000 0.468 173 S N 1.993 117.621 115.700 -0.120 0.000 2.566 173 S HA 0.735 5.205 4.470 0.000 0.000 0.298 173 S C -1.641 173.067 174.600 0.180 0.000 1.083 173 S CA -0.780 57.460 58.200 0.066 0.000 0.978 173 S CB 1.648 64.901 63.200 0.089 0.000 1.073 173 S HN 0.561 nan 8.310 nan 0.000 0.491 174 L N 2.441 123.860 121.223 0.327 0.000 2.436 174 L HA 0.657 4.997 4.340 0.000 0.000 0.268 174 L C -0.717 176.276 176.870 0.205 0.000 0.974 174 L CA -0.290 54.711 54.840 0.269 0.000 0.826 174 L CB 1.882 44.154 42.059 0.355 0.000 1.291 174 L HN 0.756 nan 8.230 nan 0.000 0.406 175 S N 2.439 118.237 115.700 0.164 0.000 2.451 175 S HA 0.649 5.119 4.470 0.000 0.000 0.301 175 S C -0.532 174.175 174.600 0.178 0.000 1.116 175 S CA -0.553 57.749 58.200 0.170 0.000 1.093 175 S CB 1.733 65.015 63.200 0.137 0.000 1.017 175 S HN 0.600 nan 8.310 nan 0.000 0.482 176 S N 2.170 118.009 115.700 0.233 0.000 2.473 176 S HA 0.686 5.156 4.470 0.000 0.000 0.307 176 S C -0.836 174.040 174.600 0.461 0.000 1.094 176 S CA -0.466 57.927 58.200 0.321 0.000 1.070 176 S CB 1.002 64.396 63.200 0.323 0.000 1.019 176 S HN 0.829 nan 8.310 nan 0.000 0.480 177 T N 5.041 119.789 114.554 0.323 0.000 2.815 177 T HA 0.417 4.767 4.350 0.000 0.000 0.289 177 T C -0.940 173.727 174.700 -0.055 0.000 1.000 177 T CA -0.403 61.791 62.100 0.156 0.000 0.958 177 T CB 0.997 69.908 68.868 0.071 0.000 0.944 177 T HN 0.512 nan 8.240 nan 0.000 0.442 178 L N 3.963 124.934 121.223 -0.421 0.000 2.264 178 L HA 0.667 5.007 4.340 0.000 0.000 0.289 178 L C 0.128 176.758 176.870 -0.400 0.000 1.044 178 L CA 0.100 54.499 54.840 -0.735 0.000 0.807 178 L CB 1.298 42.336 42.059 -1.702 0.000 1.192 178 L HN 0.637 nan 8.230 nan 0.000 0.425 179 T N 6.222 120.626 114.554 -0.249 0.000 2.792 179 T HA 0.698 5.048 4.350 0.000 0.000 0.280 179 T C -0.636 173.997 174.700 -0.111 0.000 0.990 179 T CA -0.417 61.588 62.100 -0.158 0.000 0.960 179 T CB 0.269 69.077 68.868 -0.101 0.000 0.939 179 T HN 0.548 nan 8.240 nan 0.000 0.439 180 L N 3.188 124.360 121.223 -0.086 0.000 2.303 180 L HA 0.662 5.003 4.340 0.000 0.000 0.256 180 L C 0.498 177.367 176.870 -0.002 0.000 1.034 180 L CA -1.351 53.481 54.840 -0.013 0.000 0.832 180 L CB 2.327 44.423 42.059 0.062 0.000 1.403 180 L HN 0.753 nan 8.230 nan 0.000 0.419 181 S N -0.612 115.110 115.700 0.037 0.000 2.592 181 S HA 0.156 4.626 4.470 0.000 0.000 0.271 181 S C 0.817 175.470 174.600 0.087 0.000 1.326 181 S CA -0.433 57.792 58.200 0.042 0.000 1.024 181 S CB 1.300 64.527 63.200 0.045 0.000 0.921 181 S HN 0.742 nan 8.310 nan 0.000 0.527 182 K N 1.476 121.920 120.400 0.073 0.000 2.074 182 K HA -0.202 4.118 4.320 0.000 0.000 0.209 182 K C 2.205 178.904 176.600 0.165 0.000 1.048 182 K CA 1.575 57.939 56.287 0.128 0.000 0.926 182 K CB -0.920 31.629 32.500 0.082 0.000 0.713 182 K HN 0.812 nan 8.250 nan 0.000 0.444 183 A N 1.701 124.585 122.820 0.107 0.000 1.865 183 A HA -0.208 4.112 4.320 0.000 0.000 0.217 183 A C 1.732 179.381 177.584 0.107 0.000 1.191 183 A CA 2.113 54.202 52.037 0.085 0.000 0.623 183 A CB -0.634 18.399 19.000 0.055 0.000 0.826 183 A HN 0.411 nan 8.150 nan 0.000 0.444 184 D N -1.923 118.562 120.400 0.141 0.000 2.178 184 D HA -0.128 4.513 4.640 0.000 0.000 0.202 184 D C 1.642 178.138 176.300 0.326 0.000 0.974 184 D CA 1.386 55.505 54.000 0.199 0.000 0.841 184 D CB -0.392 40.519 40.800 0.185 0.000 0.953 184 D HN 0.620 nan 8.370 nan 0.000 0.478 185 Y N 1.619 122.030 120.300 0.185 0.000 2.200 185 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 185 Y C 1.996 178.044 175.900 0.248 0.000 1.137 185 Y CA 1.463 59.711 58.100 0.245 0.000 1.163 185 Y CB -0.060 38.449 38.460 0.082 0.000 0.988 185 Y HN -0.131 nan 8.280 nan 0.000 0.518 186 E N -0.193 120.045 120.200 0.064 0.000 2.482 186 E HA -0.073 4.277 4.350 0.000 0.000 0.196 186 E C 1.694 178.238 176.600 -0.094 0.000 1.047 186 E CA 0.303 56.663 56.400 -0.066 0.000 0.869 186 E CB 0.060 29.779 29.700 0.033 0.000 0.836 186 E HN 0.399 nan 8.360 nan 0.000 0.520 187 K N -0.519 119.815 120.400 -0.111 0.000 2.418 187 K HA 0.026 4.346 4.320 0.000 0.000 0.195 187 K C -0.125 176.141 176.600 -0.556 0.000 1.035 187 K CA 0.548 56.639 56.287 -0.328 0.000 1.003 187 K CB 0.219 32.464 32.500 -0.425 0.000 0.793 187 K HN 0.217 nan 8.250 nan 0.000 0.494 188 H N -1.323 117.702 119.070 -0.075 0.000 2.865 188 H HA 0.221 4.777 4.556 0.000 0.000 0.372 188 H C 0.511 175.743 175.328 -0.160 0.000 1.173 188 H CA -0.713 55.244 56.048 -0.152 0.000 1.147 188 H CB 2.375 31.979 29.762 -0.263 0.000 1.805 188 H HN -0.263 nan 8.280 nan 0.000 0.553 189 K N 0.621 120.979 120.400 -0.071 0.000 2.157 189 K HA 0.204 4.524 4.320 0.000 0.000 0.207 189 K C -0.340 176.172 176.600 -0.147 0.000 1.030 189 K CA 0.460 56.710 56.287 -0.061 0.000 0.965 189 K CB 0.576 33.045 32.500 -0.051 0.000 0.877 189 K HN 0.292 nan 8.250 nan 0.000 0.460 190 V N 3.178 122.910 119.914 -0.303 0.000 2.304 190 V HA 0.221 4.341 4.120 0.000 0.000 0.269 190 V C -1.069 174.714 176.094 -0.519 0.000 1.036 190 V CA -0.656 61.461 62.300 -0.305 0.000 0.840 190 V CB 0.012 31.727 31.823 -0.179 0.000 1.036 190 V HN 0.142 nan 8.190 nan 0.000 0.466 191 Y N 2.831 122.856 120.300 -0.458 0.000 2.320 191 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 191 Y C 0.456 176.246 175.900 -0.182 0.000 1.055 191 Y CA -0.508 57.389 58.100 -0.338 0.000 1.143 191 Y CB 1.804 39.939 38.460 -0.541 0.000 1.193 191 Y HN 0.706 nan 8.280 nan 0.000 0.477 192 A N 1.720 124.626 122.820 0.144 0.000 2.488 192 A HA 0.648 4.969 4.320 0.000 0.000 0.295 192 A C -1.106 176.474 177.584 -0.007 0.000 1.045 192 A CA -0.895 51.183 52.037 0.070 0.000 0.703 192 A CB 0.190 19.180 19.000 -0.018 0.000 1.271 192 A HN 0.944 nan 8.150 nan 0.000 0.400 193 c N 0.990 119.453 118.600 -0.229 0.000 2.319 193 c HA 0.804 5.374 4.570 0.000 0.000 0.335 193 c C 0.039 173.938 174.090 -0.320 0.000 1.274 193 c CA -0.712 55.291 56.329 -0.543 0.000 1.806 193 c CB 0.316 42.216 42.510 -1.016 0.000 2.329 193 c HN 0.928 nan 8.230 nan 0.000 0.524 194 E N 2.155 122.186 120.200 -0.280 0.000 2.156 194 E HA 0.546 4.896 4.350 0.000 0.000 0.279 194 E C -1.173 175.304 176.600 -0.206 0.000 0.965 194 E CA -0.370 55.916 56.400 -0.191 0.000 0.789 194 E CB 1.365 30.984 29.700 -0.134 0.000 1.098 194 E HN 0.719 nan 8.360 nan 0.000 0.397 195 V N 4.364 124.169 119.914 -0.181 0.000 2.384 195 V HA 0.267 4.387 4.120 0.000 0.000 0.287 195 V C -0.000 176.017 176.094 -0.127 0.000 1.020 195 V CA -0.593 61.598 62.300 -0.181 0.000 0.850 195 V CB 1.671 33.368 31.823 -0.211 0.000 0.987 195 V HN 0.706 nan 8.190 nan 0.000 0.436 196 T N 4.340 118.831 114.554 -0.105 0.000 2.824 196 T HA 0.659 5.009 4.350 0.000 0.000 0.280 196 T C -0.915 173.774 174.700 -0.018 0.000 0.995 196 T CA -0.244 61.819 62.100 -0.063 0.000 1.009 196 T CB 0.758 69.589 68.868 -0.062 0.000 0.955 196 T HN 0.888 nan 8.240 nan 0.000 0.452 197 H N 0.542 119.534 119.070 -0.131 0.000 3.068 197 H HA 0.258 4.814 4.556 0.000 0.000 0.342 197 H C 0.579 175.860 175.328 -0.079 0.000 1.284 197 H CA -0.547 55.420 56.048 -0.134 0.000 1.181 197 H CB 1.532 31.173 29.762 -0.202 0.000 1.898 197 H HN 0.526 nan 8.280 nan 0.000 0.540 198 Q N 2.303 121.675 119.800 -0.713 0.000 2.079 198 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 198 Q C 1.597 177.465 176.000 -0.221 0.000 0.974 198 Q CA 1.878 57.440 55.803 -0.402 0.000 0.840 198 Q CB -0.380 28.126 28.738 -0.386 0.000 0.898 198 Q HN 0.905 nan 8.270 nan 0.000 0.430 199 G N 0.767 109.458 108.800 -0.182 0.000 2.501 199 G HA2 -0.083 3.877 3.960 0.000 0.000 0.220 199 G HA3 -0.083 3.877 3.960 0.000 0.000 0.220 199 G C 0.460 175.423 174.900 0.104 0.000 1.114 199 G CA 0.226 45.396 45.100 0.116 0.000 0.757 199 G HN 0.236 nan 8.290 nan 0.000 0.559 200 L N 1.388 122.661 121.223 0.083 0.000 2.272 200 L HA 0.203 4.543 4.340 0.000 0.000 0.289 200 L C 1.909 178.777 176.870 -0.003 0.000 1.032 200 L CA -0.326 54.534 54.840 0.034 0.000 0.810 200 L CB 1.861 43.934 42.059 0.025 0.000 1.205 200 L HN 0.218 nan 8.230 nan 0.000 0.422 201 S N 1.446 117.142 115.700 -0.006 0.000 2.383 201 S HA -0.087 4.383 4.470 0.000 0.000 0.229 201 S C 0.769 175.355 174.600 -0.022 0.000 1.030 201 S CA 0.850 59.041 58.200 -0.015 0.000 1.002 201 S CB -0.060 63.134 63.200 -0.011 0.000 0.829 201 S HN 0.730 nan 8.310 nan 0.000 0.467 202 S N 0.068 115.753 115.700 -0.025 0.000 2.618 202 S HA 0.722 5.192 4.470 0.000 0.000 0.277 202 S C -3.458 171.119 174.600 -0.040 0.000 1.138 202 S CA -1.692 56.489 58.200 -0.032 0.000 0.844 202 S CB 0.959 64.140 63.200 -0.031 0.000 1.127 202 S HN 0.092 nan 8.310 nan 0.000 0.474 203 P HA 0.226 nan 4.420 nan 0.000 0.265 203 P C -1.074 176.185 177.300 -0.069 0.000 1.187 203 P CA -0.257 62.806 63.100 -0.061 0.000 0.766 203 P CB 0.328 31.990 31.700 -0.064 0.000 0.820 204 V N 3.823 123.684 119.914 -0.088 0.000 2.417 204 V HA 0.329 4.449 4.120 0.000 0.000 0.291 204 V C 0.127 176.149 176.094 -0.119 0.000 1.024 204 V CA -0.041 62.199 62.300 -0.100 0.000 0.861 204 V CB 1.821 33.576 31.823 -0.113 0.000 0.985 204 V HN 0.516 nan 8.190 nan 0.000 0.436 205 T N 5.876 120.367 114.554 -0.106 0.000 2.786 205 T HA 0.449 4.799 4.350 0.000 0.000 0.283 205 T C -0.466 174.176 174.700 -0.097 0.000 0.992 205 T CA -0.750 61.286 62.100 -0.107 0.000 0.954 205 T CB 0.908 69.726 68.868 -0.083 0.000 0.934 205 T HN 0.369 nan 8.240 nan 0.000 0.440 206 K N 2.720 123.058 120.400 -0.104 0.000 2.244 206 K HA 0.686 5.006 4.320 0.000 0.000 0.260 206 K C -0.157 176.446 176.600 0.004 0.000 0.951 206 K CA -0.568 55.678 56.287 -0.068 0.000 0.826 206 K CB 1.928 34.365 32.500 -0.105 0.000 1.108 206 K HN 0.786 nan 8.250 nan 0.000 0.433 207 S N 1.627 117.359 115.700 0.053 0.000 2.627 207 S HA 0.846 5.316 4.470 0.000 0.000 0.283 207 S C -0.776 173.960 174.600 0.226 0.000 1.127 207 S CA -0.893 57.368 58.200 0.102 0.000 0.863 207 S CB 1.328 64.538 63.200 0.016 0.000 1.121 207 S HN 0.488 nan 8.310 nan 0.000 0.479 208 F N -0.950 119.083 119.950 0.139 0.000 2.631 208 F HA 0.684 5.211 4.527 0.000 0.000 0.308 208 F C -1.454 174.459 175.800 0.187 0.000 1.097 208 F CA -1.080 57.005 58.000 0.141 0.000 0.952 208 F CB 0.888 39.975 39.000 0.144 0.000 1.307 208 F HN 0.644 nan 8.300 nan 0.000 0.450 209 N N 2.018 120.879 118.700 0.269 0.000 2.421 209 N HA 0.331 5.072 4.740 0.000 0.000 0.285 209 N C -0.997 174.723 175.510 0.349 0.000 1.027 209 N CA -1.064 52.093 53.050 0.178 0.000 0.918 209 N CB 1.500 40.054 38.487 0.112 0.000 1.152 209 N HN 0.591 nan 8.380 nan 0.000 0.485 210 R N 1.809 122.490 120.500 0.301 0.000 2.538 210 R HA 0.067 4.407 4.340 0.000 0.000 0.282 210 R C 0.354 176.769 176.300 0.192 0.000 1.009 210 R CA 0.747 57.031 56.100 0.306 0.000 1.063 210 R CB -0.111 30.230 30.300 0.068 0.000 0.945 210 R HN 0.876 nan 8.270 nan 0.000 0.414 211 G N 4.496 113.411 108.800 0.193 0.000 2.470 211 G HA2 -0.310 3.650 3.960 0.000 0.000 0.286 211 G HA3 -0.310 3.650 3.960 0.000 0.000 0.286 211 G C 0.026 174.996 174.900 0.116 0.000 1.115 211 G CA 0.311 45.486 45.100 0.124 0.000 1.122 211 G HN 1.010 nan 8.290 nan 0.000 0.522 212 E N 0.000 120.277 120.200 0.129 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.467 56.400 0.111 0.000 0.976 212 E CB 0.000 29.745 29.700 0.075 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440