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 3ob0_1_K DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 1.580 121.504 119.914 0.016 0.000 2.470 2 V HA 0.339 4.383 4.120 -0.127 0.000 0.276 2 V C 0.125 176.225 176.094 0.009 0.000 1.040 2 V CA 0.048 62.337 62.300 -0.018 0.000 1.008 2 V CB 1.274 33.049 31.823 -0.079 0.000 0.990 2 V HN 0.244 nan 8.190 nan 0.000 0.477 3 V N 6.838 126.754 119.914 0.003 0.000 2.398 3 V HA 0.472 4.516 4.120 -0.127 0.000 0.286 3 V C 0.055 176.164 176.094 0.024 0.000 1.026 3 V CA -0.649 61.666 62.300 0.024 0.000 0.868 3 V CB 1.661 33.501 31.823 0.027 0.000 0.982 3 V HN 0.707 nan 8.190 nan 0.000 0.443 4 M N 3.859 123.484 119.600 0.041 0.000 2.149 4 M HA 0.452 4.856 4.480 -0.127 0.000 0.342 4 M C -0.222 176.118 176.300 0.068 0.000 1.068 4 M CA -0.213 55.113 55.300 0.044 0.000 0.991 4 M CB 1.216 33.836 32.600 0.034 0.000 1.596 4 M HN 0.559 nan 8.290 nan 0.000 0.439 5 T N 3.420 118.019 114.554 0.075 0.000 2.864 5 T HA 0.420 4.694 4.350 -0.127 0.000 0.310 5 T C 0.047 174.815 174.700 0.113 0.000 1.040 5 T CA -0.603 61.550 62.100 0.087 0.000 0.977 5 T CB 1.295 70.207 68.868 0.073 0.000 0.976 5 T HN 0.494 nan 8.240 nan 0.000 0.459 6 Q N 1.531 121.409 119.800 0.130 0.000 2.260 6 Q HA 0.648 4.911 4.340 -0.127 0.000 0.242 6 Q C -0.394 175.694 176.000 0.147 0.000 0.932 6 Q CA -0.468 55.438 55.803 0.172 0.000 0.891 6 Q CB 1.344 30.202 28.738 0.200 0.000 1.222 6 Q HN 0.562 nan 8.270 nan 0.000 0.453 7 S N 1.941 117.737 115.700 0.161 0.000 2.603 7 S HA 0.470 4.864 4.470 -0.127 0.000 0.274 7 S C -2.638 172.031 174.600 0.115 0.000 1.168 7 S CA -1.117 57.154 58.200 0.120 0.000 0.963 7 S CB 1.343 64.601 63.200 0.098 0.000 1.078 7 S HN 0.391 nan 8.310 nan 0.000 0.477 8 P HA 0.386 nan 4.420 nan 0.000 0.278 8 P C 0.185 177.541 177.300 0.093 0.000 1.266 8 P CA -0.498 62.651 63.100 0.083 0.000 0.807 8 P CB 0.843 32.585 31.700 0.070 0.000 1.094 9 S N -1.049 114.697 115.700 0.076 0.000 2.406 9 S HA 0.015 4.409 4.470 -0.127 0.000 0.228 9 S C 0.624 175.267 174.600 0.072 0.000 1.020 9 S CA 1.060 59.303 58.200 0.072 0.000 0.965 9 S CB -0.363 62.868 63.200 0.052 0.000 0.798 9 S HN 0.590 nan 8.310 nan 0.000 0.488 10 T N 1.420 116.017 114.554 0.071 0.000 2.928 10 T HA 0.538 4.812 4.350 -0.127 0.000 0.296 10 T C -1.187 173.573 174.700 0.099 0.000 1.000 10 T CA -0.403 61.748 62.100 0.084 0.000 0.989 10 T CB 1.968 70.869 68.868 0.055 0.000 1.005 10 T HN 0.057 nan 8.240 nan 0.000 0.442 11 L N 2.791 124.093 121.223 0.131 0.000 2.316 11 L HA 0.510 4.774 4.340 -0.127 0.000 0.280 11 L C -0.291 176.688 176.870 0.183 0.000 1.006 11 L CA -0.386 54.533 54.840 0.132 0.000 0.836 11 L CB 1.113 43.237 42.059 0.108 0.000 1.221 11 L HN 0.606 nan 8.230 nan 0.000 0.418 12 S N 3.759 119.567 115.700 0.180 0.000 2.465 12 S HA 0.806 5.200 4.470 -0.127 0.000 0.279 12 S C -0.101 174.617 174.600 0.197 0.000 1.201 12 S CA -0.445 57.892 58.200 0.229 0.000 1.053 12 S CB 1.298 64.647 63.200 0.248 0.000 0.953 12 S HN 0.706 nan 8.310 nan 0.000 0.488 13 A N 2.896 125.865 122.820 0.247 0.000 2.606 13 A HA 0.813 5.057 4.320 -0.127 0.000 0.293 13 A C -0.433 177.322 177.584 0.285 0.000 1.082 13 A CA -0.820 51.346 52.037 0.214 0.000 0.685 13 A CB 1.209 20.305 19.000 0.160 0.000 1.284 13 A HN 0.607 nan 8.150 nan 0.000 0.408 14 S N -0.613 115.210 115.700 0.204 0.000 2.722 14 S HA 0.601 4.995 4.470 -0.127 0.000 0.292 14 S C 0.125 174.874 174.600 0.249 0.000 1.135 14 S CA -0.618 57.705 58.200 0.205 0.000 1.003 14 S CB 1.547 64.808 63.200 0.101 0.000 1.067 14 S HN 0.779 nan 8.310 nan 0.000 0.546 15 V N 1.572 121.640 119.914 0.257 0.000 2.740 15 V HA 0.420 4.464 4.120 -0.127 0.000 0.303 15 V C 1.456 177.600 176.094 0.084 0.000 1.054 15 V CA 1.789 64.211 62.300 0.204 0.000 1.106 15 V CB 0.398 32.357 31.823 0.227 0.000 0.957 15 V HN 1.285 nan 8.190 nan 0.000 0.486 16 G N 3.905 112.723 108.800 0.030 0.000 2.225 16 G HA2 -0.214 3.670 3.960 -0.127 0.000 0.254 16 G HA3 -0.214 3.670 3.960 -0.127 0.000 0.254 16 G C -0.009 174.874 174.900 -0.027 0.000 0.988 16 G CA 0.209 45.306 45.100 -0.005 0.000 0.625 16 G HN 0.711 nan 8.290 nan 0.000 0.527 17 D N 0.909 121.297 120.400 -0.019 0.000 2.382 17 D HA 0.502 5.066 4.640 -0.127 0.000 0.240 17 D C 0.464 176.716 176.300 -0.079 0.000 1.146 17 D CA 0.862 54.843 54.000 -0.032 0.000 0.897 17 D CB 0.703 41.502 40.800 -0.002 0.000 1.197 17 D HN 0.062 nan 8.370 nan 0.000 0.432 18 T N 1.546 116.055 114.554 -0.074 0.000 2.821 18 T HA 0.526 4.800 4.350 -0.127 0.000 0.307 18 T C 0.014 174.657 174.700 -0.095 0.000 1.034 18 T CA -0.568 61.471 62.100 -0.102 0.000 0.953 18 T CB -0.205 68.611 68.868 -0.087 0.000 0.968 18 T HN 0.284 nan 8.240 nan 0.000 0.462 19 I N 0.827 121.319 120.570 -0.131 0.000 2.693 19 I HA 0.890 4.984 4.170 -0.127 0.000 0.303 19 I C -0.037 175.991 176.117 -0.148 0.000 1.025 19 I CA -0.852 60.378 61.300 -0.115 0.000 1.086 19 I CB 2.425 40.365 38.000 -0.100 0.000 1.268 19 I HN 0.482 nan 8.210 nan 0.000 0.440 20 T N 3.030 117.518 114.554 -0.110 0.000 2.841 20 T HA 0.725 4.999 4.350 -0.127 0.000 0.285 20 T C -0.657 173.990 174.700 -0.087 0.000 0.991 20 T CA -0.472 61.558 62.100 -0.118 0.000 0.966 20 T CB 1.044 69.866 68.868 -0.076 0.000 0.962 20 T HN 0.554 nan 8.240 nan 0.000 0.438 21 I N 2.854 123.343 120.570 -0.136 0.000 2.339 21 I HA 0.337 4.431 4.170 -0.127 0.000 0.290 21 I C 0.649 176.827 176.117 0.102 0.000 0.994 21 I CA -0.558 60.721 61.300 -0.036 0.000 1.191 21 I CB 1.906 39.846 38.000 -0.100 0.000 1.343 21 I HN 0.636 nan 8.210 nan 0.000 0.458 22 T N 5.726 120.390 114.554 0.184 0.000 2.806 22 T HA 0.308 4.582 4.350 -0.127 0.000 0.290 22 T C -0.872 174.034 174.700 0.344 0.000 0.966 22 T CA -0.187 62.063 62.100 0.251 0.000 1.060 22 T CB 0.546 69.503 68.868 0.148 0.000 0.927 22 T HN 0.693 nan 8.240 nan 0.000 0.485 23 c N 6.526 125.373 118.600 0.411 0.000 2.408 23 c HA 0.778 5.271 4.570 -0.127 0.000 0.321 23 c C -0.320 173.932 174.090 0.269 0.000 1.245 23 c CA -0.871 55.638 56.329 0.299 0.000 1.523 23 c CB 0.374 42.970 42.510 0.143 0.000 2.178 23 c HN 1.034 nan 8.230 nan 0.000 0.488 24 R N 4.347 124.956 120.500 0.182 0.000 2.534 24 R HA 0.723 4.987 4.340 -0.127 0.000 0.301 24 R C -0.639 175.733 176.300 0.120 0.000 0.961 24 R CA -0.202 55.992 56.100 0.158 0.000 0.871 24 R CB 1.569 31.932 30.300 0.105 0.000 1.170 24 R HN 0.907 nan 8.270 nan 0.000 0.446 25 A N 2.275 125.176 122.820 0.135 0.000 2.301 25 A HA 0.256 4.500 4.320 -0.127 0.000 0.312 25 A C 1.056 178.660 177.584 0.034 0.000 1.182 25 A CA -0.314 51.761 52.037 0.064 0.000 0.826 25 A CB 1.202 20.254 19.000 0.085 0.000 1.134 25 A HN 0.991 nan 8.150 nan 0.000 0.501 26 S N 1.589 117.292 115.700 0.006 0.000 2.399 26 S HA -0.120 4.274 4.470 -0.127 0.000 0.231 26 S C 0.701 175.299 174.600 -0.003 0.000 1.022 26 S CA 1.416 59.618 58.200 0.004 0.000 0.983 26 S CB -0.475 62.725 63.200 0.000 0.000 0.803 26 S HN 0.950 nan 8.310 nan 0.000 0.480 27 Q N -0.198 119.590 119.800 -0.020 0.000 2.501 27 Q HA 0.609 4.873 4.340 -0.127 0.000 0.288 27 Q C -0.981 175.006 176.000 -0.022 0.000 1.051 27 Q CA -0.918 54.873 55.803 -0.020 0.000 0.788 27 Q CB 1.288 30.011 28.738 -0.025 0.000 1.469 27 Q HN 0.016 nan 8.270 nan 0.000 0.416 28 S N 0.593 116.290 115.700 -0.004 0.000 2.544 28 S HA 0.115 4.509 4.470 -0.127 0.000 0.290 28 S C 0.524 175.132 174.600 0.013 0.000 1.276 28 S CA -0.168 58.043 58.200 0.018 0.000 1.075 28 S CB -0.353 62.860 63.200 0.021 0.000 0.849 28 S HN 0.581 nan 8.310 nan 0.000 0.494 29 I N 1.563 122.164 120.570 0.052 0.000 3.947 29 I HA 0.442 4.535 4.170 -0.127 0.000 0.327 29 I C 0.534 176.764 176.117 0.189 0.000 1.519 29 I CA -0.413 60.911 61.300 0.040 0.000 1.122 29 I CB -0.263 37.584 38.000 -0.255 0.000 1.146 29 I HN 0.740 nan 8.210 nan 0.000 0.442 30 E N 1.797 122.080 120.200 0.139 0.000 3.317 30 E HA -0.352 3.921 4.350 -0.127 0.000 0.436 30 E C 0.684 177.311 176.600 0.044 0.000 1.571 30 E CA 2.585 59.001 56.400 0.025 0.000 1.219 30 E CB -1.480 28.178 29.700 -0.071 0.000 1.424 30 E HN 0.673 nan 8.360 nan 0.000 0.457 31 T N -3.196 111.198 114.554 -0.266 0.000 3.337 31 T HA 0.311 4.585 4.350 -0.127 0.000 0.299 31 T C -0.246 174.225 174.700 -0.382 0.000 0.998 31 T CA -0.332 61.667 62.100 -0.167 0.000 0.948 31 T CB -0.595 68.154 68.868 -0.199 0.000 1.170 31 T HN 0.354 nan 8.240 nan 0.000 0.508 32 W N 2.213 123.396 121.300 -0.194 0.000 1.435 32 W HA 0.609 5.193 4.660 -0.127 0.000 0.471 32 W C -0.038 176.077 176.519 -0.673 0.000 0.590 32 W CA -1.126 55.869 57.345 -0.583 0.000 2.419 32 W CB -0.251 28.912 29.460 -0.494 0.000 1.251 32 W HN 0.254 nan 8.180 nan 0.000 0.338 33 L N 1.599 122.629 121.223 -0.321 0.000 2.362 33 L HA 0.885 5.149 4.340 -0.127 0.000 0.271 33 L C -0.347 176.556 176.870 0.054 0.000 1.002 33 L CA -0.709 53.934 54.840 -0.328 0.000 0.818 33 L CB 1.472 42.956 42.059 -0.959 0.000 1.298 33 L HN -0.016 nan 8.230 nan 0.000 0.420 34 A N 3.537 126.379 122.820 0.038 0.000 2.393 34 A HA 0.654 4.898 4.320 -0.127 0.000 0.306 34 A C -2.068 175.425 177.584 -0.152 0.000 1.050 34 A CA -0.402 51.644 52.037 0.014 0.000 0.724 34 A CB 0.689 19.699 19.000 0.016 0.000 1.248 34 A HN 0.741 nan 8.150 nan 0.000 0.424 35 W N 0.944 122.214 121.300 -0.051 0.000 2.469 35 W HA 0.655 5.239 4.660 -0.127 0.000 0.320 35 W C -0.838 175.613 176.519 -0.113 0.000 1.086 35 W CA 0.084 57.465 57.345 0.060 0.000 1.211 35 W CB 1.340 30.846 29.460 0.078 0.000 1.298 35 W HN 0.626 nan 8.180 nan 0.000 0.525 36 Y N 1.061 121.657 120.300 0.494 0.000 2.499 36 Y HA 0.304 4.778 4.550 -0.126 0.000 0.347 36 Y C -0.059 176.028 175.900 0.313 0.000 0.987 36 Y CA -1.353 56.943 58.100 0.327 0.000 1.044 36 Y CB 2.050 40.669 38.460 0.265 0.000 1.245 36 Y HN 0.272 nan 8.280 nan 0.000 0.461 37 Q N 2.760 122.719 119.800 0.264 0.000 2.271 37 Q HA 0.367 4.631 4.340 -0.127 0.000 0.258 37 Q C -1.423 174.581 176.000 0.006 0.000 0.936 37 Q CA -0.735 55.044 55.803 -0.040 0.000 0.909 37 Q CB 1.609 30.305 28.738 -0.069 0.000 1.253 37 Q HN 0.767 nan 8.270 nan 0.000 0.440 38 Q N 3.560 123.319 119.800 -0.068 0.000 2.275 38 Q HA 0.339 4.603 4.340 -0.127 0.000 0.266 38 Q C -1.580 174.395 176.000 -0.042 0.000 1.002 38 Q CA -0.503 55.305 55.803 0.010 0.000 0.761 38 Q CB 1.535 30.352 28.738 0.131 0.000 1.255 38 Q HN 0.497 nan 8.270 nan 0.000 0.446 39 K N 3.833 124.214 120.400 -0.032 0.000 2.138 39 K HA 0.453 4.697 4.320 -0.127 0.000 0.263 39 K C -2.464 174.134 176.600 -0.004 0.000 0.965 39 K CA -1.997 54.275 56.287 -0.025 0.000 0.868 39 K CB 1.152 33.636 32.500 -0.026 0.000 1.083 39 K HN 0.405 nan 8.250 nan 0.000 0.443 40 P HA -0.184 nan 4.420 nan 0.000 0.257 40 P C 0.735 178.040 177.300 0.008 0.000 1.153 40 P CA 1.351 64.460 63.100 0.015 0.000 0.762 40 P CB 0.234 31.950 31.700 0.027 0.000 0.743 41 G N 2.716 111.518 108.800 0.004 0.000 2.550 41 G HA2 -0.257 3.627 3.960 -0.127 0.000 0.233 41 G HA3 -0.257 3.627 3.960 -0.127 0.000 0.233 41 G C 0.191 175.085 174.900 -0.010 0.000 1.170 41 G CA -0.046 45.053 45.100 -0.002 0.000 0.693 41 G HN 0.544 nan 8.290 nan 0.000 0.512 42 K N 1.703 122.098 120.400 -0.008 0.000 2.276 42 K HA 0.629 4.873 4.320 -0.127 0.000 0.259 42 K C 0.754 177.340 176.600 -0.023 0.000 1.001 42 K CA 0.359 56.639 56.287 -0.012 0.000 0.927 42 K CB 0.686 33.183 32.500 -0.006 0.000 0.969 42 K HN 0.867 nan 8.250 nan 0.000 0.490 43 A N 2.918 125.723 122.820 -0.025 0.000 2.351 43 A HA 0.374 4.618 4.320 -0.127 0.000 0.257 43 A C -2.089 175.477 177.584 -0.030 0.000 1.087 43 A CA -1.240 50.772 52.037 -0.041 0.000 0.798 43 A CB -0.450 18.529 19.000 -0.036 0.000 1.033 43 A HN 0.378 nan 8.150 nan 0.000 0.488 44 P HA 0.181 nan 4.420 nan 0.000 0.268 44 P C -0.754 176.607 177.300 0.101 0.000 1.205 44 P CA 0.230 63.330 63.100 -0.002 0.000 0.771 44 P CB 0.406 32.019 31.700 -0.146 0.000 0.858 45 K N 2.402 122.897 120.400 0.159 0.000 2.307 45 K HA 0.322 4.566 4.320 -0.127 0.000 0.263 45 K C -0.532 176.180 176.600 0.186 0.000 0.973 45 K CA -1.096 55.274 56.287 0.139 0.000 0.846 45 K CB 1.345 33.873 32.500 0.047 0.000 1.100 45 K HN 0.330 nan 8.250 nan 0.000 0.438 46 L N 5.187 126.492 121.223 0.136 0.000 2.477 46 L HA 0.040 4.303 4.340 -0.127 0.000 0.272 46 L C 0.314 177.107 176.870 -0.129 0.000 1.157 46 L CA 0.616 55.355 54.840 -0.169 0.000 0.889 46 L CB 0.113 42.069 42.059 -0.172 0.000 1.158 46 L HN 0.728 nan 8.230 nan 0.000 0.473 47 L N 5.054 126.186 121.223 -0.153 0.000 2.276 47 L HA 0.314 4.578 4.340 -0.127 0.000 0.194 47 L C 0.279 177.136 176.870 -0.023 0.000 1.099 47 L CA 0.215 54.984 54.840 -0.119 0.000 0.800 47 L CB -0.062 41.879 42.059 -0.197 0.000 0.994 47 L HN 0.469 nan 8.230 nan 0.000 0.475 48 I N -0.926 119.674 120.570 0.049 0.000 2.689 48 I HA 0.314 4.408 4.170 -0.127 0.000 0.299 48 I C -1.002 175.204 176.117 0.148 0.000 1.059 48 I CA -0.802 60.563 61.300 0.108 0.000 1.055 48 I CB 2.171 40.292 38.000 0.202 0.000 1.243 48 I HN 0.008 nan 8.210 nan 0.000 0.425 49 Y N 1.860 122.183 120.300 0.039 0.000 2.669 49 Y HA 0.563 5.036 4.550 -0.127 0.000 0.335 49 Y C 0.077 176.069 175.900 0.153 0.000 1.116 49 Y CA -1.850 56.299 58.100 0.082 0.000 1.081 49 Y CB 0.765 39.202 38.460 -0.038 0.000 1.297 49 Y HN 0.390 nan 8.280 nan 0.000 0.484 50 K N 0.802 121.409 120.400 0.345 0.000 3.012 50 K HA -0.321 3.922 4.320 -0.127 0.000 0.259 50 K C 0.965 177.557 176.600 -0.013 0.000 0.989 50 K CA 1.059 57.396 56.287 0.083 0.000 0.728 50 K CB -1.561 30.954 32.500 0.024 0.000 1.260 50 K HN 1.665 nan 8.250 nan 0.000 0.480 51 A N -1.919 120.941 122.820 0.067 0.000 4.411 51 A HA -0.402 3.842 4.320 -0.127 0.000 0.252 51 A C 1.481 179.181 177.584 0.194 0.000 0.659 51 A CA 3.289 55.431 52.037 0.175 0.000 1.147 51 A CB -1.876 17.316 19.000 0.319 0.000 1.142 51 A HN 1.181 nan 8.150 nan 0.000 0.682 52 S N -3.360 112.370 115.700 0.050 0.000 2.648 52 S HA 0.292 4.686 4.470 -0.127 0.000 0.270 52 S C 0.407 174.948 174.600 -0.099 0.000 1.080 52 S CA 0.966 59.173 58.200 0.012 0.000 1.159 52 S CB -0.262 62.941 63.200 0.005 0.000 1.091 52 S HN 0.967 nan 8.310 nan 0.000 0.605 53 T N 3.817 118.213 114.554 -0.263 0.000 2.754 53 T HA 0.353 4.627 4.350 -0.127 0.000 0.282 53 T C -0.315 174.104 174.700 -0.468 0.000 0.923 53 T CA -0.114 61.700 62.100 -0.475 0.000 1.164 53 T CB 0.243 68.589 68.868 -0.870 0.000 0.873 53 T HN 0.354 nan 8.240 nan 0.000 0.537 54 L N 4.147 125.254 121.223 -0.193 0.000 2.313 54 L HA 0.293 4.557 4.340 -0.127 0.000 0.282 54 L C 0.687 177.559 176.870 0.004 0.000 1.092 54 L CA -0.309 54.493 54.840 -0.063 0.000 0.831 54 L CB 0.459 42.513 42.059 -0.009 0.000 1.159 54 L HN 0.474 nan 8.230 nan 0.000 0.442 55 K N 2.809 123.267 120.400 0.097 0.000 2.380 55 K HA 0.075 4.319 4.320 -0.127 0.000 0.267 55 K C -0.478 176.172 176.600 0.083 0.000 0.990 55 K CA -0.281 56.109 56.287 0.171 0.000 0.946 55 K CB 0.503 33.084 32.500 0.135 0.000 0.937 55 K HN 0.677 nan 8.250 nan 0.000 0.491 56 T N 1.892 116.494 114.554 0.080 0.000 2.817 56 T HA 0.227 4.501 4.350 -0.127 0.000 0.295 56 T C 1.036 175.759 174.700 0.037 0.000 0.958 56 T CA 0.389 62.521 62.100 0.052 0.000 1.157 56 T CB 0.622 69.519 68.868 0.048 0.000 0.898 56 T HN 0.858 nan 8.240 nan 0.000 0.536 57 G N 2.217 111.038 108.800 0.036 0.000 2.259 57 G HA2 -0.237 3.647 3.960 -0.127 0.000 0.217 57 G HA3 -0.237 3.647 3.960 -0.127 0.000 0.217 57 G C 0.153 175.076 174.900 0.038 0.000 1.001 57 G CA -0.349 44.771 45.100 0.033 0.000 0.627 57 G HN 0.796 nan 8.290 nan 0.000 0.501 58 V N 3.445 123.376 119.914 0.029 0.000 2.572 58 V HA 0.372 4.416 4.120 -0.127 0.000 0.291 58 V C -1.102 175.061 176.094 0.116 0.000 1.039 58 V CA -0.792 61.520 62.300 0.020 0.000 1.055 58 V CB 0.855 32.647 31.823 -0.051 0.000 0.969 58 V HN 0.226 nan 8.190 nan 0.000 0.482 59 P HA 0.059 nan 4.420 nan 0.000 0.268 59 P C 0.898 178.327 177.300 0.214 0.000 1.208 59 P CA 0.015 63.254 63.100 0.232 0.000 0.777 59 P CB 0.436 32.305 31.700 0.283 0.000 0.875 60 S N 2.355 118.112 115.700 0.095 0.000 2.474 60 S HA -0.195 4.199 4.470 -0.127 0.000 0.235 60 S C 1.530 176.130 174.600 0.000 0.000 0.997 60 S CA 0.642 58.870 58.200 0.048 0.000 0.949 60 S CB -0.746 62.464 63.200 0.017 0.000 0.766 60 S HN 0.564 nan 8.310 nan 0.000 0.517 61 R N 0.092 120.553 120.500 -0.064 0.000 2.189 61 R HA 0.103 4.367 4.340 -0.127 0.000 0.223 61 R C -0.214 175.874 176.300 -0.354 0.000 1.092 61 R CA 0.433 56.394 56.100 -0.233 0.000 0.989 61 R CB -0.671 29.431 30.300 -0.329 0.000 0.876 61 R HN 0.412 nan 8.270 nan 0.000 0.457 62 F N 1.171 121.067 119.950 -0.090 0.000 2.399 62 F HA 0.291 4.742 4.527 -0.127 0.000 0.342 62 F C 0.522 176.250 175.800 -0.120 0.000 1.106 62 F CA -0.232 57.691 58.000 -0.128 0.000 1.196 62 F CB 1.672 40.614 39.000 -0.096 0.000 1.163 62 F HN -0.063 nan 8.300 nan 0.000 0.547 63 S N 1.736 117.439 115.700 0.005 0.000 2.548 63 S HA 0.773 5.167 4.470 -0.127 0.000 0.276 63 S C -0.605 173.955 174.600 -0.067 0.000 1.129 63 S CA -0.558 57.622 58.200 -0.034 0.000 0.931 63 S CB 1.286 64.448 63.200 -0.064 0.000 1.068 63 S HN 0.931 nan 8.310 nan 0.000 0.480 64 G N 1.488 110.290 108.800 0.003 0.000 2.416 64 G HA2 0.704 4.588 3.960 -0.127 0.000 0.329 64 G HA3 0.704 4.588 3.960 -0.127 0.000 0.329 64 G C -0.958 174.007 174.900 0.107 0.000 1.173 64 G CA -0.507 44.649 45.100 0.094 0.000 0.929 64 G HN 0.835 nan 8.290 nan 0.000 0.475 65 S N -0.671 115.140 115.700 0.185 0.000 2.567 65 S HA 0.864 5.258 4.470 -0.127 0.000 0.270 65 S C -0.171 174.525 174.600 0.161 0.000 1.152 65 S CA 0.648 58.921 58.200 0.122 0.000 0.835 65 S CB 1.320 64.546 63.200 0.044 0.000 1.115 65 S HN 2.517 nan 8.310 nan 0.000 0.459 66 G N 1.167 109.970 108.800 0.004 0.000 2.423 66 G HA2 0.414 4.298 3.960 -0.127 0.000 0.684 66 G HA3 0.414 4.298 3.960 -0.127 0.000 0.684 66 G C -0.858 173.811 174.900 -0.385 0.000 1.309 66 G CA 0.073 45.014 45.100 -0.265 0.000 0.950 66 G HN 2.020 nan 8.290 nan 0.000 0.587 67 S N -1.267 113.984 115.700 -0.748 0.000 2.565 67 S HA 0.871 5.265 4.470 -0.127 0.000 0.274 67 S C 1.051 175.380 174.600 -0.452 0.000 1.144 67 S CA 0.699 58.629 58.200 -0.450 0.000 0.849 67 S CB 1.289 64.385 63.200 -0.173 0.000 1.103 67 S HN 3.036 nan 8.310 nan 0.000 0.455 68 G N 1.738 110.474 108.800 -0.108 0.000 5.206 68 G HA2 -0.415 3.469 3.960 -0.127 0.000 0.328 68 G HA3 -0.415 3.469 3.960 -0.127 0.000 0.328 68 G C 1.085 176.026 174.900 0.069 0.000 1.382 68 G CA 1.689 46.781 45.100 -0.012 0.000 0.994 68 G HN 2.038 nan 8.290 nan 0.000 0.800 69 T N 0.199 114.707 114.554 -0.076 0.000 3.019 69 T HA 0.370 4.644 4.350 -0.127 0.000 0.247 69 T C 0.608 175.295 174.700 -0.021 0.000 0.992 69 T CA 1.302 63.417 62.100 0.025 0.000 1.036 69 T CB 0.287 69.156 68.868 0.002 0.000 1.063 69 T HN 0.523 nan 8.240 nan 0.000 0.476 70 E N 0.608 120.640 120.200 -0.280 0.000 2.134 70 E HA 0.538 4.812 4.350 -0.127 0.000 0.278 70 E C -1.499 174.800 176.600 -0.501 0.000 0.959 70 E CA -0.520 55.751 56.400 -0.215 0.000 0.783 70 E CB 1.120 30.748 29.700 -0.120 0.000 1.095 70 E HN 0.352 nan 8.360 nan 0.000 0.399 71 F N 0.623 120.636 119.950 0.106 0.000 2.593 71 F HA 0.517 4.968 4.527 -0.127 0.000 0.320 71 F C 0.145 176.131 175.800 0.310 0.000 1.060 71 F CA -0.675 57.439 58.000 0.190 0.000 0.940 71 F CB 2.509 41.602 39.000 0.154 0.000 1.268 71 F HN 0.138 nan 8.300 nan 0.000 0.475 72 T N 2.868 117.738 114.554 0.527 0.000 3.071 72 T HA 0.443 4.717 4.350 -0.127 0.000 0.311 72 T C -1.744 172.994 174.700 0.064 0.000 1.042 72 T CA -0.425 61.850 62.100 0.292 0.000 1.028 72 T CB 1.564 70.495 68.868 0.105 0.000 1.068 72 T HN 0.421 nan 8.240 nan 0.000 0.451 73 L N 3.557 124.518 121.223 -0.436 0.000 2.282 73 L HA 0.748 5.012 4.340 -0.127 0.000 0.288 73 L C -0.490 176.084 176.870 -0.494 0.000 1.033 73 L CA 0.266 54.546 54.840 -0.932 0.000 0.807 73 L CB 1.350 42.213 42.059 -1.994 0.000 1.209 73 L HN 0.629 nan 8.230 nan 0.000 0.423 74 T N 6.680 121.023 114.554 -0.352 0.000 2.809 74 T HA 0.588 4.862 4.350 -0.127 0.000 0.284 74 T C -0.337 174.189 174.700 -0.290 0.000 0.992 74 T CA -0.112 61.832 62.100 -0.260 0.000 0.957 74 T CB 0.706 69.474 68.868 -0.167 0.000 0.942 74 T HN 0.427 nan 8.240 nan 0.000 0.439 75 I N 2.641 123.005 120.570 -0.344 0.000 2.354 75 I HA 0.358 4.452 4.170 -0.127 0.000 0.286 75 I C 0.122 176.039 176.117 -0.332 0.000 1.007 75 I CA -0.676 60.348 61.300 -0.461 0.000 1.167 75 I CB 1.372 39.007 38.000 -0.609 0.000 1.320 75 I HN 0.464 nan 8.210 nan 0.000 0.458 76 S N 4.666 120.185 115.700 -0.301 0.000 2.422 76 S HA 0.601 4.995 4.470 -0.127 0.000 0.308 76 S C 0.582 175.063 174.600 -0.198 0.000 1.097 76 S CA -0.599 57.479 58.200 -0.203 0.000 1.099 76 S CB 1.275 64.383 63.200 -0.153 0.000 0.976 76 S HN 1.095 nan 8.310 nan 0.000 0.471 77 G N 3.195 111.901 108.800 -0.157 0.000 2.587 77 G HA2 -0.202 3.682 3.960 -0.127 0.000 0.274 77 G HA3 -0.202 3.682 3.960 -0.127 0.000 0.274 77 G C -0.313 174.489 174.900 -0.163 0.000 1.046 77 G CA -0.734 44.290 45.100 -0.126 0.000 1.308 77 G HN 0.658 nan 8.290 nan 0.000 0.529 78 L N 0.775 121.896 121.223 -0.169 0.000 2.506 78 L HA 0.252 4.516 4.340 -0.127 0.000 0.281 78 L C 1.178 177.970 176.870 -0.129 0.000 1.228 78 L CA 0.527 55.233 54.840 -0.224 0.000 0.850 78 L CB 0.526 42.430 42.059 -0.257 0.000 1.110 78 L HN 0.569 nan 8.230 nan 0.000 0.496 79 Q N 1.018 120.731 119.800 -0.146 0.000 2.399 79 Q HA 0.151 4.414 4.340 -0.127 0.000 0.276 79 Q C 0.323 176.391 176.000 0.115 0.000 1.098 79 Q CA -0.725 55.092 55.803 0.023 0.000 0.827 79 Q CB 1.885 30.643 28.738 0.034 0.000 1.386 79 Q HN 0.546 nan 8.270 nan 0.000 0.443 80 F N 1.679 121.739 119.950 0.183 0.000 2.202 80 F HA -0.232 4.219 4.527 -0.127 0.000 0.301 80 F C 1.475 177.462 175.800 0.313 0.000 1.082 80 F CA 2.280 60.502 58.000 0.369 0.000 1.313 80 F CB 0.109 39.236 39.000 0.213 0.000 1.024 80 F HN 0.769 nan 8.300 nan 0.000 0.495 81 D N -0.184 120.268 120.400 0.086 0.000 2.178 81 D HA -0.180 4.384 4.640 -0.127 0.000 0.202 81 D C 1.534 177.838 176.300 0.006 0.000 0.974 81 D CA 1.461 55.456 54.000 -0.009 0.000 0.841 81 D CB -0.188 40.666 40.800 0.090 0.000 0.953 81 D HN 0.272 nan 8.370 nan 0.000 0.478 82 D N -0.518 119.876 120.400 -0.010 0.000 2.348 82 D HA -0.093 4.471 4.640 -0.127 0.000 0.216 82 D C -0.057 176.216 176.300 -0.046 0.000 0.970 82 D CA 0.273 54.289 54.000 0.026 0.000 0.889 82 D CB -0.351 40.385 40.800 -0.106 0.000 0.912 82 D HN 0.327 nan 8.370 nan 0.000 0.524 83 F N 1.055 121.026 119.950 0.034 0.000 2.490 83 F HA 0.355 4.806 4.527 -0.127 0.000 0.357 83 F C 1.011 176.799 175.800 -0.020 0.000 1.166 83 F CA -0.269 57.742 58.000 0.018 0.000 1.116 83 F CB 0.250 39.214 39.000 -0.061 0.000 1.171 83 F HN -0.133 nan 8.300 nan 0.000 0.576 84 A N 1.848 124.751 122.820 0.138 0.000 2.588 84 A HA 0.739 4.983 4.320 -0.127 0.000 0.309 84 A C -0.749 176.771 177.584 -0.106 0.000 1.173 84 A CA -0.838 51.175 52.037 -0.041 0.000 0.631 84 A CB 0.630 19.510 19.000 -0.199 0.000 1.364 84 A HN 0.247 nan 8.150 nan 0.000 0.526 85 T N 0.615 115.026 114.554 -0.239 0.000 2.867 85 T HA 0.631 4.905 4.350 -0.127 0.000 0.282 85 T C -1.496 172.899 174.700 -0.509 0.000 1.000 85 T CA 0.353 62.307 62.100 -0.242 0.000 1.042 85 T CB 0.442 69.206 68.868 -0.173 0.000 0.973 85 T HN 0.341 nan 8.240 nan 0.000 0.465 86 Y N 1.363 121.626 120.300 -0.061 0.000 2.331 86 Y HA 0.413 4.886 4.550 -0.127 0.000 0.334 86 Y C 0.114 176.068 175.900 0.090 0.000 0.960 86 Y CA -0.958 57.210 58.100 0.114 0.000 1.130 86 Y CB 1.165 39.735 38.460 0.184 0.000 1.164 86 Y HN 0.704 nan 8.280 nan 0.000 0.458 87 H N 1.355 120.726 119.070 0.502 0.000 2.511 87 H HA 0.486 4.965 4.556 -0.127 0.000 0.328 87 H C -0.501 175.100 175.328 0.455 0.000 1.044 87 H CA -1.121 55.184 56.048 0.428 0.000 1.212 87 H CB 0.885 30.836 29.762 0.315 0.000 1.428 87 H HN 0.814 nan 8.280 nan 0.000 0.483 88 c N 3.059 121.829 118.600 0.284 0.000 2.401 88 c HA 0.645 5.139 4.570 -0.127 0.000 0.365 88 c C -0.173 173.881 174.090 -0.061 0.000 1.250 88 c CA -0.567 55.603 56.329 -0.265 0.000 2.131 88 c CB 0.572 42.586 42.510 -0.827 0.000 2.445 88 c HN 0.869 nan 8.230 nan 0.000 0.550 89 Q N 2.209 121.902 119.800 -0.177 0.000 2.305 89 Q HA 0.270 4.534 4.340 -0.127 0.000 0.271 89 Q C -1.374 174.521 176.000 -0.175 0.000 1.046 89 Q CA -0.217 55.444 55.803 -0.237 0.000 0.798 89 Q CB 1.369 29.897 28.738 -0.350 0.000 1.286 89 Q HN 1.051 nan 8.270 nan 0.000 0.435 90 H N 5.206 124.111 119.070 -0.275 0.000 2.705 90 H HA 0.199 4.679 4.556 -0.127 0.000 0.291 90 H C -1.501 173.734 175.328 -0.155 0.000 1.085 90 H CA -0.321 55.590 56.048 -0.229 0.000 1.357 90 H CB 0.233 29.882 29.762 -0.189 0.000 1.419 90 H HN 0.608 nan 8.280 nan 0.000 0.462 91 Y N 3.591 123.595 120.300 -0.492 0.000 2.417 91 Y HA 0.658 5.131 4.550 -0.127 0.000 0.336 91 Y C -0.763 174.785 175.900 -0.587 0.000 0.961 91 Y CA -1.010 56.806 58.100 -0.472 0.000 1.215 91 Y CB 0.355 38.678 38.460 -0.228 0.000 1.120 91 Y HN 0.593 nan 8.280 nan 0.000 0.499 92 A N 3.059 125.523 122.820 -0.593 0.000 2.256 92 A HA 0.638 4.882 4.320 -0.127 0.000 0.318 92 A C 1.490 178.845 177.584 -0.382 0.000 1.103 92 A CA -0.292 51.442 52.037 -0.506 0.000 0.860 92 A CB 0.232 19.027 19.000 -0.342 0.000 1.182 92 A HN 1.070 nan 8.150 nan 0.000 0.501 93 G N -1.056 107.488 108.800 -0.428 0.000 2.529 93 G HA2 -0.197 3.686 3.960 -0.127 0.000 0.219 93 G HA3 -0.197 3.686 3.960 -0.127 0.000 0.219 93 G C 0.647 175.071 174.900 -0.794 0.000 1.177 93 G CA 1.844 46.562 45.100 -0.636 0.000 0.773 93 G HN 0.722 nan 8.290 nan 0.000 0.573 94 Y N 0.277 120.510 120.300 -0.112 0.000 2.641 94 Y HA 0.430 4.904 4.550 -0.127 0.000 0.248 94 Y C 0.880 176.737 175.900 -0.072 0.000 1.170 94 Y CA -0.184 57.869 58.100 -0.079 0.000 1.201 94 Y CB 0.375 38.798 38.460 -0.062 0.000 1.232 94 Y HN 0.333 nan 8.280 nan 0.000 0.537 95 S N -0.078 115.609 115.700 -0.022 0.000 2.705 95 S HA 0.959 5.353 4.470 -0.127 0.000 0.280 95 S C -0.926 173.600 174.600 -0.124 0.000 1.174 95 S CA -0.451 57.727 58.200 -0.036 0.000 0.823 95 S CB 2.174 65.371 63.200 -0.004 0.000 1.162 95 S HN 0.320 nan 8.310 nan 0.000 0.487 96 A N 0.475 123.226 122.820 -0.114 0.000 2.605 96 A HA 0.855 5.099 4.320 -0.127 0.000 0.294 96 A C -0.686 176.814 177.584 -0.139 0.000 1.062 96 A CA -0.306 51.603 52.037 -0.214 0.000 0.682 96 A CB 1.121 19.954 19.000 -0.279 0.000 1.278 96 A HN 1.954 nan 8.150 nan 0.000 0.410 97 T N -0.950 113.493 114.554 -0.185 0.000 2.921 97 T HA 0.763 5.037 4.350 -0.127 0.000 0.297 97 T C -0.840 173.761 174.700 -0.164 0.000 1.013 97 T CA -0.393 61.677 62.100 -0.050 0.000 0.990 97 T CB 0.724 69.626 68.868 0.058 0.000 1.023 97 T HN 0.443 nan 8.240 nan 0.000 0.447 98 F N 0.970 120.936 119.950 0.026 0.000 2.450 98 F HA 0.730 5.181 4.527 -0.126 0.000 0.328 98 F C 1.383 177.219 175.800 0.060 0.000 1.068 98 F CA -0.448 57.574 58.000 0.036 0.000 1.007 98 F CB 1.267 40.276 39.000 0.015 0.000 1.251 98 F HN 0.970 nan 8.300 nan 0.000 0.492 99 G N 0.159 109.137 108.800 0.297 0.000 2.599 99 G HA2 0.247 4.131 3.960 -0.127 0.000 0.264 99 G HA3 0.247 4.131 3.960 -0.127 0.000 0.264 99 G C 0.410 175.452 174.900 0.237 0.000 1.200 99 G CA -0.471 44.756 45.100 0.212 0.000 0.896 99 G HN 0.636 nan 8.290 nan 0.000 0.536 100 Q N -0.072 119.829 119.800 0.168 0.000 2.369 100 Q HA 0.206 4.470 4.340 -0.127 0.000 0.206 100 Q C 0.838 176.915 176.000 0.128 0.000 0.963 100 Q CA 1.095 56.982 55.803 0.140 0.000 0.894 100 Q CB -0.398 28.399 28.738 0.099 0.000 0.965 100 Q HN 1.845 nan 8.270 nan 0.000 0.475 101 G N -0.208 108.661 108.800 0.116 0.000 2.629 101 G HA2 -0.089 3.795 3.960 -0.127 0.000 0.686 101 G HA3 -0.089 3.795 3.960 -0.127 0.000 0.686 101 G C -1.039 173.878 174.900 0.028 0.000 1.232 101 G CA -0.340 44.730 45.100 -0.050 0.000 0.803 101 G HN 0.181 nan 8.290 nan 0.000 0.638 102 T N 1.086 115.658 114.554 0.030 0.000 2.890 102 T HA 0.540 4.814 4.350 -0.127 0.000 0.295 102 T C 0.277 175.049 174.700 0.120 0.000 0.993 102 T CA -0.617 61.556 62.100 0.121 0.000 0.979 102 T CB 1.383 70.376 68.868 0.208 0.000 0.967 102 T HN 0.713 nan 8.240 nan 0.000 0.441 103 R N 3.378 123.940 120.500 0.104 0.000 2.196 103 R HA 0.492 4.756 4.340 -0.127 0.000 0.340 103 R C -0.852 175.564 176.300 0.192 0.000 1.043 103 R CA -0.367 55.806 56.100 0.123 0.000 0.883 103 R CB 0.289 30.642 30.300 0.089 0.000 1.078 103 R HN 0.396 nan 8.270 nan 0.000 0.462 104 V N 5.817 125.888 119.914 0.262 0.000 2.368 104 V HA 0.181 4.225 4.120 -0.127 0.000 0.266 104 V C -0.140 176.232 176.094 0.463 0.000 1.045 104 V CA -0.294 62.195 62.300 0.315 0.000 0.899 104 V CB 0.819 32.815 31.823 0.288 0.000 1.006 104 V HN 0.849 nan 8.190 nan 0.000 0.470 105 E N 4.532 125.010 120.200 0.463 0.000 2.393 105 E HA 0.740 5.014 4.350 -0.127 0.000 0.265 105 E C -1.025 175.743 176.600 0.280 0.000 0.941 105 E CA -1.164 55.465 56.400 0.382 0.000 0.801 105 E CB 1.654 31.552 29.700 0.329 0.000 1.313 105 E HN 0.374 nan 8.360 nan 0.000 0.435 106 I N 1.297 121.790 120.570 -0.128 0.000 2.471 106 I HA 0.131 4.224 4.170 -0.127 0.000 0.286 106 I C 0.491 176.607 176.117 -0.002 0.000 1.079 106 I CA -0.233 60.949 61.300 -0.197 0.000 1.398 106 I CB 0.523 38.252 38.000 -0.452 0.000 1.403 106 I HN 0.397 nan 8.210 nan 0.000 0.530 107 K N 6.757 127.193 120.400 0.060 0.000 2.298 107 K HA 0.455 4.699 4.320 -0.127 0.000 0.280 107 K C -0.208 176.311 176.600 -0.135 0.000 1.032 107 K CA -0.348 55.978 56.287 0.064 0.000 0.958 107 K CB 0.650 33.216 32.500 0.111 0.000 0.978 107 K HN 0.732 nan 8.250 nan 0.000 0.472 108 R N 0.040 120.356 120.500 -0.308 0.000 2.829 108 R HA 0.321 4.584 4.340 -0.127 0.000 0.267 108 R C -1.180 174.996 176.300 -0.207 0.000 1.051 108 R CA -0.918 54.960 56.100 -0.370 0.000 0.927 108 R CB 0.138 30.119 30.300 -0.531 0.000 1.292 108 R HN 0.535 nan 8.270 nan 0.000 0.445 109 T N -1.109 113.389 114.554 -0.093 0.000 2.899 109 T HA 0.445 4.719 4.350 -0.127 0.000 0.284 109 T C 0.360 175.211 174.700 0.251 0.000 1.004 109 T CA -0.878 61.275 62.100 0.088 0.000 1.043 109 T CB 1.141 70.044 68.868 0.057 0.000 1.013 109 T HN 0.368 nan 8.240 nan 0.000 0.518 110 V N 1.647 121.740 119.914 0.299 0.000 2.557 110 V HA 0.401 4.445 4.120 -0.127 0.000 0.301 110 V C 0.696 176.962 176.094 0.287 0.000 1.026 110 V CA 0.191 62.694 62.300 0.338 0.000 1.137 110 V CB -0.463 31.480 31.823 0.200 0.000 0.917 110 V HN 1.207 nan 8.190 nan 0.000 0.484 111 A N 5.082 128.122 122.820 0.368 0.000 2.357 111 A HA 0.818 5.062 4.320 -0.127 0.000 0.295 111 A C 0.056 177.802 177.584 0.270 0.000 1.121 111 A CA -0.207 51.987 52.037 0.262 0.000 0.742 111 A CB 1.191 20.317 19.000 0.209 0.000 1.181 111 A HN 1.296 nan 8.150 nan 0.000 0.454 112 A N 4.516 127.446 122.820 0.184 0.000 2.425 112 A HA 0.656 4.900 4.320 -0.127 0.000 0.249 112 A C -2.066 175.529 177.584 0.018 0.000 1.084 112 A CA -1.019 51.079 52.037 0.102 0.000 0.781 112 A CB -0.358 18.700 19.000 0.096 0.000 1.019 112 A HN 0.613 nan 8.150 nan 0.000 0.490 113 P HA 0.235 nan 4.420 nan 0.000 0.274 113 P C -0.672 176.610 177.300 -0.029 0.000 1.246 113 P CA -0.312 62.789 63.100 0.002 0.000 0.795 113 P CB 0.872 32.495 31.700 -0.128 0.000 1.006 114 S N 0.284 115.995 115.700 0.019 0.000 2.420 114 S HA 0.336 4.730 4.470 -0.127 0.000 0.313 114 S C 0.094 174.523 174.600 -0.286 0.000 1.079 114 S CA -0.669 57.458 58.200 -0.123 0.000 1.104 114 S CB 0.409 63.674 63.200 0.108 0.000 0.969 114 S HN 0.181 nan 8.310 nan 0.000 0.471 115 V N 4.564 124.176 119.914 -0.503 0.000 2.439 115 V HA 0.539 4.583 4.120 -0.127 0.000 0.282 115 V C -0.758 174.884 176.094 -0.754 0.000 1.039 115 V CA -0.404 61.642 62.300 -0.423 0.000 0.913 115 V CB 0.216 31.877 31.823 -0.271 0.000 0.983 115 V HN 0.753 nan 8.190 nan 0.000 0.460 116 F N 4.458 124.363 119.950 -0.076 0.000 2.556 116 F HA 0.626 5.077 4.527 -0.128 0.000 0.314 116 F C -0.240 175.397 175.800 -0.271 0.000 1.106 116 F CA -0.571 57.303 58.000 -0.211 0.000 0.911 116 F CB 1.888 40.745 39.000 -0.238 0.000 1.190 116 F HN 0.321 nan 8.300 nan 0.000 0.448 117 I N 3.152 123.609 120.570 -0.187 0.000 2.441 117 I HA 0.572 4.666 4.170 -0.127 0.000 0.295 117 I C -1.645 174.282 176.117 -0.317 0.000 0.994 117 I CA -0.582 60.689 61.300 -0.048 0.000 1.144 117 I CB 0.964 39.081 38.000 0.195 0.000 1.314 117 I HN 0.428 nan 8.210 nan 0.000 0.445 118 F N 7.671 127.729 119.950 0.181 0.000 2.477 118 F HA 0.548 4.998 4.527 -0.129 0.000 0.335 118 F C -2.255 173.467 175.800 -0.130 0.000 1.130 118 F CA -2.313 55.689 58.000 0.003 0.000 0.948 118 F CB 1.165 40.180 39.000 0.025 0.000 1.154 118 F HN 0.279 nan 8.300 nan 0.000 0.439 119 P HA 0.175 nan 4.420 nan 0.000 0.274 119 P C -2.523 174.662 177.300 -0.191 0.000 1.237 119 P CA -1.215 61.538 63.100 -0.578 0.000 0.793 119 P CB -0.002 31.147 31.700 -0.920 0.000 0.977 120 P HA 0.033 nan 4.420 nan 0.000 0.271 120 P C -0.359 176.836 177.300 -0.174 0.000 1.216 120 P CA -0.027 62.940 63.100 -0.221 0.000 0.771 120 P CB 0.272 31.723 31.700 -0.415 0.000 0.864 121 S N 1.247 116.871 115.700 -0.127 0.000 2.549 121 S HA -0.007 4.387 4.470 -0.127 0.000 0.286 121 S C 0.713 175.260 174.600 -0.089 0.000 1.314 121 S CA -0.051 58.094 58.200 -0.091 0.000 1.062 121 S CB -0.022 63.130 63.200 -0.080 0.000 0.865 121 S HN 0.335 nan 8.310 nan 0.000 0.498 122 D N 1.418 121.784 120.400 -0.056 0.000 2.190 122 D HA -0.154 4.410 4.640 -0.127 0.000 0.200 122 D C 1.803 178.079 176.300 -0.040 0.000 0.992 122 D CA 1.714 55.692 54.000 -0.037 0.000 0.854 122 D CB -0.054 40.738 40.800 -0.013 0.000 0.936 122 D HN 0.881 nan 8.370 nan 0.000 0.462 123 E N 0.476 120.650 120.200 -0.043 0.000 2.033 123 E HA -0.309 3.964 4.350 -0.127 0.000 0.199 123 E C 2.064 178.635 176.600 -0.049 0.000 1.011 123 E CA 1.138 57.514 56.400 -0.040 0.000 0.815 123 E CB -0.001 29.674 29.700 -0.041 0.000 0.755 123 E HN 0.285 nan 8.360 nan 0.000 0.451 124 Q N 0.105 119.864 119.800 -0.068 0.000 2.124 124 Q HA -0.174 4.089 4.340 -0.127 0.000 0.202 124 Q C 2.460 178.407 176.000 -0.087 0.000 0.977 124 Q CA 1.069 56.824 55.803 -0.080 0.000 0.850 124 Q CB -0.029 28.647 28.738 -0.104 0.000 0.901 124 Q HN 0.352 nan 8.270 nan 0.000 0.429 125 L N 0.599 121.762 121.223 -0.099 0.000 2.079 125 L HA -0.222 4.042 4.340 -0.127 0.000 0.210 125 L C 2.480 179.327 176.870 -0.039 0.000 1.081 125 L CA 1.438 56.224 54.840 -0.090 0.000 0.752 125 L CB -0.196 41.816 42.059 -0.077 0.000 0.896 125 L HN 0.102 nan 8.230 nan 0.000 0.433 126 K N -0.696 119.687 120.400 -0.029 0.000 2.147 126 K HA -0.133 4.111 4.320 -0.127 0.000 0.205 126 K C 2.044 178.635 176.600 -0.016 0.000 1.049 126 K CA 1.486 57.765 56.287 -0.014 0.000 0.936 126 K CB -0.097 32.395 32.500 -0.013 0.000 0.722 126 K HN 0.377 nan 8.250 nan 0.000 0.446 127 S N -0.706 114.978 115.700 -0.027 0.000 2.660 127 S HA 0.056 4.450 4.470 -0.127 0.000 0.223 127 S C 1.159 175.745 174.600 -0.023 0.000 0.963 127 S CA 0.564 58.749 58.200 -0.025 0.000 0.932 127 S CB 0.127 63.308 63.200 -0.031 0.000 0.775 127 S HN 0.439 nan 8.310 nan 0.000 0.531 128 G N -0.166 108.621 108.800 -0.021 0.000 2.143 128 G HA2 -0.200 3.684 3.960 -0.127 0.000 0.249 128 G HA3 -0.200 3.684 3.960 -0.127 0.000 0.249 128 G C 0.090 174.976 174.900 -0.023 0.000 0.981 128 G CA 0.235 45.327 45.100 -0.013 0.000 0.665 128 G HN 0.757 nan 8.290 nan 0.000 0.528 129 T N -0.375 114.149 114.554 -0.050 0.000 2.906 129 T HA 0.808 5.082 4.350 -0.127 0.000 0.295 129 T C -0.314 174.303 174.700 -0.139 0.000 1.061 129 T CA 0.212 62.270 62.100 -0.071 0.000 1.000 129 T CB 2.220 71.051 68.868 -0.063 0.000 1.103 129 T HN 1.549 nan 8.240 nan 0.000 0.486 130 A N 1.398 124.111 122.820 -0.178 0.000 2.375 130 A HA 0.697 4.940 4.320 -0.127 0.000 0.291 130 A C -0.316 177.117 177.584 -0.252 0.000 1.160 130 A CA -0.662 51.173 52.037 -0.337 0.000 0.747 130 A CB 1.066 19.708 19.000 -0.596 0.000 1.170 130 A HN 0.595 nan 8.150 nan 0.000 0.458 131 S N 1.645 117.211 115.700 -0.223 0.000 2.461 131 S HA 0.443 4.837 4.470 -0.127 0.000 0.322 131 S C -0.165 174.356 174.600 -0.132 0.000 1.063 131 S CA -0.359 57.746 58.200 -0.158 0.000 1.120 131 S CB 0.689 63.826 63.200 -0.105 0.000 0.968 131 S HN 0.602 nan 8.310 nan 0.000 0.467 132 V N 4.724 124.545 119.914 -0.155 0.000 2.406 132 V HA 0.422 4.466 4.120 -0.127 0.000 0.272 132 V C 0.060 176.181 176.094 0.045 0.000 1.043 132 V CA -0.612 61.663 62.300 -0.041 0.000 0.915 132 V CB 1.078 32.850 31.823 -0.086 0.000 0.988 132 V HN 0.546 nan 8.190 nan 0.000 0.466 133 V N 4.135 124.254 119.914 0.342 0.000 2.513 133 V HA 0.417 4.461 4.120 -0.127 0.000 0.299 133 V C -0.105 176.399 176.094 0.684 0.000 1.035 133 V CA -0.466 62.127 62.300 0.488 0.000 0.889 133 V CB 1.840 33.873 31.823 0.349 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.440 134 c N 6.283 125.267 118.600 0.640 0.000 2.379 134 c HA 0.803 5.296 4.570 -0.127 0.000 0.323 134 c C -0.499 173.766 174.090 0.292 0.000 1.262 134 c CA -0.556 55.974 56.329 0.334 0.000 1.581 134 c CB 0.678 43.150 42.510 -0.062 0.000 2.221 134 c HN 0.835 nan 8.230 nan 0.000 0.497 135 L N 6.108 127.502 121.223 0.285 0.000 2.346 135 L HA 0.807 5.071 4.340 -0.127 0.000 0.276 135 L C -1.326 175.688 176.870 0.241 0.000 1.006 135 L CA -0.161 54.873 54.840 0.325 0.000 0.817 135 L CB 1.482 43.830 42.059 0.482 0.000 1.272 135 L HN 0.574 nan 8.230 nan 0.000 0.421 136 L N 4.922 126.288 121.223 0.239 0.000 2.345 136 L HA 0.509 4.772 4.340 -0.127 0.000 0.274 136 L C -0.547 176.569 176.870 0.409 0.000 0.999 136 L CA -0.098 54.864 54.840 0.203 0.000 0.849 136 L CB 1.107 43.181 42.059 0.024 0.000 1.220 136 L HN 0.627 nan 8.230 nan 0.000 0.422 137 N N 2.895 121.810 118.700 0.359 0.000 2.421 137 N HA 0.309 4.973 4.740 -0.127 0.000 0.285 137 N C -0.368 175.299 175.510 0.262 0.000 1.027 137 N CA -0.187 53.057 53.050 0.324 0.000 0.918 137 N CB 0.759 39.471 38.487 0.376 0.000 1.152 137 N HN 0.429 nan 8.380 nan 0.000 0.485 138 N N 2.341 121.119 118.700 0.130 0.000 2.652 138 N HA -0.241 4.423 4.740 -0.127 0.000 0.281 138 N C -1.261 174.306 175.510 0.094 0.000 1.084 138 N CA 0.843 53.911 53.050 0.029 0.000 0.775 138 N CB -1.054 37.454 38.487 0.036 0.000 0.923 138 N HN 0.421 nan 8.380 nan 0.000 0.558 139 F N -0.338 119.657 119.950 0.075 0.000 2.556 139 F HA 0.786 5.238 4.527 -0.124 0.000 0.327 139 F C -0.621 175.346 175.800 0.278 0.000 1.059 139 F CA -1.300 56.718 58.000 0.030 0.000 0.953 139 F CB 1.309 40.149 39.000 -0.266 0.000 1.227 139 F HN 0.087 nan 8.300 nan 0.000 0.478 140 Y N 2.877 123.424 120.300 0.410 0.000 2.442 140 Y HA 0.510 4.984 4.550 -0.126 0.000 0.330 140 Y C -2.850 173.356 175.900 0.510 0.000 1.100 140 Y CA -2.225 56.141 58.100 0.442 0.000 1.034 140 Y CB 2.547 41.148 38.460 0.235 0.000 1.285 140 Y HN 0.528 nan 8.280 nan 0.000 0.440 141 P HA 0.175 nan 4.420 nan 0.000 0.289 141 P C 0.221 177.572 177.300 0.084 0.000 1.299 141 P CA -0.073 62.690 63.100 -0.563 0.000 0.766 141 P CB 1.099 32.417 31.700 -0.636 0.000 1.226 142 R N -0.238 120.112 120.500 -0.251 0.000 2.105 142 R HA -0.105 4.159 4.340 -0.127 0.000 0.239 142 R C 0.325 176.662 176.300 0.061 0.000 1.135 142 R CA 1.121 56.996 56.100 -0.374 0.000 0.967 142 R CB -0.278 29.517 30.300 -0.842 0.000 0.861 142 R HN 0.500 nan 8.270 nan 0.000 0.442 143 E N 0.994 121.188 120.200 -0.009 0.000 2.341 143 E HA 0.176 4.450 4.350 -0.127 0.000 0.256 143 E C -0.870 175.748 176.600 0.031 0.000 1.125 143 E CA 0.288 56.683 56.400 -0.009 0.000 0.939 143 E CB 0.750 30.414 29.700 -0.060 0.000 0.991 143 E HN 0.306 nan 8.360 nan 0.000 0.458 144 A N 3.645 126.456 122.820 -0.014 0.000 2.455 144 A HA 0.507 4.751 4.320 -0.127 0.000 0.300 144 A C -0.648 176.873 177.584 -0.105 0.000 1.040 144 A CA -0.921 51.051 52.037 -0.108 0.000 0.697 144 A CB 1.586 20.316 19.000 -0.450 0.000 1.265 144 A HN 0.412 nan 8.150 nan 0.000 0.407 145 K N 2.055 122.392 120.400 -0.105 0.000 2.244 145 K HA 0.669 4.913 4.320 -0.127 0.000 0.260 145 K C -1.448 175.079 176.600 -0.122 0.000 0.951 145 K CA -0.382 55.853 56.287 -0.088 0.000 0.826 145 K CB 1.472 33.932 32.500 -0.067 0.000 1.108 145 K HN 0.492 nan 8.250 nan 0.000 0.433 146 V N 4.042 123.888 119.914 -0.113 0.000 2.495 146 V HA 0.363 4.407 4.120 -0.127 0.000 0.298 146 V C -0.742 175.255 176.094 -0.161 0.000 1.031 146 V CA -0.869 61.323 62.300 -0.180 0.000 0.871 146 V CB 1.545 33.261 31.823 -0.179 0.000 0.988 146 V HN 0.802 nan 8.190 nan 0.000 0.432 147 Q N 2.758 122.421 119.800 -0.227 0.000 2.337 147 Q HA 0.441 4.705 4.340 -0.127 0.000 0.270 147 Q C -1.724 174.156 176.000 -0.200 0.000 1.043 147 Q CA -0.450 55.272 55.803 -0.134 0.000 0.794 147 Q CB 2.791 31.485 28.738 -0.072 0.000 1.281 147 Q HN 0.752 nan 8.270 nan 0.000 0.446 148 W N 2.539 123.841 121.300 0.003 0.000 2.361 148 W HA 0.377 4.949 4.660 -0.146 0.000 0.309 148 W C 0.079 176.580 176.519 -0.030 0.000 1.122 148 W CA -0.421 56.929 57.345 0.008 0.000 1.208 148 W CB 1.047 30.531 29.460 0.041 0.000 1.246 148 W HN 0.217 nan 8.180 nan 0.000 0.490 149 K N 3.444 123.945 120.400 0.168 0.000 2.540 149 K HA 0.302 4.546 4.320 -0.127 0.000 0.218 149 K C -0.946 175.619 176.600 -0.057 0.000 1.017 149 K CA -0.582 55.721 56.287 0.027 0.000 1.029 149 K CB 1.139 33.625 32.500 -0.024 0.000 1.348 149 K HN 0.181 nan 8.250 nan 0.000 0.508 150 V N 3.482 123.312 119.914 -0.140 0.000 2.415 150 V HA -0.016 4.028 4.120 -0.127 0.000 0.267 150 V C 0.369 176.227 176.094 -0.393 0.000 1.042 150 V CA -0.011 62.039 62.300 -0.417 0.000 1.000 150 V CB 0.454 31.945 31.823 -0.554 0.000 1.015 150 V HN 0.806 nan 8.190 nan 0.000 0.478 151 D N 4.312 124.498 120.400 -0.356 0.000 2.708 151 D HA -0.237 4.327 4.640 -0.127 0.000 0.236 151 D C 0.949 177.169 176.300 -0.134 0.000 1.146 151 D CA 1.302 55.180 54.000 -0.203 0.000 0.662 151 D CB -1.054 39.675 40.800 -0.118 0.000 1.059 151 D HN 0.977 nan 8.370 nan 0.000 0.428 152 N N -2.507 116.118 118.700 -0.125 0.000 2.951 152 N HA -0.258 4.406 4.740 -0.127 0.000 0.213 152 N C 0.140 175.606 175.510 -0.073 0.000 0.877 152 N CA 1.463 54.463 53.050 -0.083 0.000 1.042 152 N CB -0.848 37.602 38.487 -0.062 0.000 1.005 152 N HN 0.518 nan 8.380 nan 0.000 0.604 153 A N 0.690 123.453 122.820 -0.096 0.000 2.444 153 A HA 0.428 4.672 4.320 -0.127 0.000 0.273 153 A C 0.361 177.912 177.584 -0.056 0.000 1.136 153 A CA -0.093 51.897 52.037 -0.077 0.000 0.799 153 A CB 0.112 19.051 19.000 -0.102 0.000 1.081 153 A HN 0.353 nan 8.150 nan 0.000 0.509 154 L N 2.815 124.024 121.223 -0.023 0.000 2.456 154 L HA 0.133 4.396 4.340 -0.127 0.000 0.272 154 L C 0.201 177.084 176.870 0.022 0.000 1.189 154 L CA 0.300 55.146 54.840 0.009 0.000 0.846 154 L CB 0.581 42.645 42.059 0.008 0.000 1.111 154 L HN 0.686 nan 8.230 nan 0.000 0.475 155 Q N 3.095 122.937 119.800 0.070 0.000 2.257 155 Q HA 0.615 4.879 4.340 -0.127 0.000 0.262 155 Q C -0.997 175.055 176.000 0.087 0.000 0.997 155 Q CA -0.572 55.274 55.803 0.073 0.000 0.873 155 Q CB 1.989 30.787 28.738 0.099 0.000 1.312 155 Q HN 0.706 nan 8.270 nan 0.000 0.450 156 S N -2.109 113.626 115.700 0.058 0.000 2.562 156 S HA 0.609 5.003 4.470 -0.127 0.000 0.274 156 S C 0.304 174.927 174.600 0.038 0.000 1.160 156 S CA -0.208 58.025 58.200 0.056 0.000 0.933 156 S CB 1.439 64.664 63.200 0.042 0.000 1.100 156 S HN 1.004 nan 8.310 nan 0.000 0.468 157 G N 2.750 111.574 108.800 0.040 0.000 2.143 157 G HA2 -0.286 3.598 3.960 -0.127 0.000 0.249 157 G HA3 -0.286 3.598 3.960 -0.127 0.000 0.249 157 G C 0.189 175.098 174.900 0.015 0.000 0.981 157 G CA 0.505 45.621 45.100 0.027 0.000 0.665 157 G HN 1.171 nan 8.290 nan 0.000 0.528 158 N N -0.319 118.385 118.700 0.006 0.000 2.239 158 N HA 0.205 4.869 4.740 -0.127 0.000 0.208 158 N C 0.765 176.240 175.510 -0.059 0.000 1.200 158 N CA 0.732 53.765 53.050 -0.029 0.000 0.895 158 N CB -0.049 38.412 38.487 -0.044 0.000 1.085 158 N HN 0.628 nan 8.380 nan 0.000 0.500 159 S N -0.118 115.572 115.700 -0.017 0.000 2.578 159 S HA 0.537 4.931 4.470 -0.127 0.000 0.283 159 S C -0.457 174.188 174.600 0.074 0.000 1.195 159 S CA -0.739 57.474 58.200 0.022 0.000 1.050 159 S CB 1.966 65.282 63.200 0.193 0.000 1.012 159 S HN 0.161 nan 8.310 nan 0.000 0.511 160 Q N 0.949 120.805 119.800 0.093 0.000 2.271 160 Q HA 0.314 4.578 4.340 -0.127 0.000 0.268 160 Q C -1.235 174.843 176.000 0.131 0.000 1.021 160 Q CA -0.404 55.455 55.803 0.092 0.000 0.802 160 Q CB 2.193 30.964 28.738 0.055 0.000 1.282 160 Q HN 0.892 nan 8.270 nan 0.000 0.431 161 E N 0.673 120.950 120.200 0.128 0.000 2.244 161 E HA 0.740 5.014 4.350 -0.127 0.000 0.266 161 E C -1.031 175.635 176.600 0.110 0.000 0.914 161 E CA -0.884 55.600 56.400 0.139 0.000 0.794 161 E CB 2.126 31.915 29.700 0.148 0.000 1.210 161 E HN 0.419 nan 8.360 nan 0.000 0.414 162 S N 0.559 116.330 115.700 0.118 0.000 2.540 162 S HA 0.533 4.927 4.470 -0.127 0.000 0.275 162 S C -0.952 173.724 174.600 0.127 0.000 1.123 162 S CA -0.768 57.495 58.200 0.104 0.000 0.907 162 S CB 1.591 64.841 63.200 0.083 0.000 1.081 162 S HN 0.361 nan 8.310 nan 0.000 0.476 163 V N 3.045 123.032 119.914 0.122 0.000 2.495 163 V HA 0.632 4.676 4.120 -0.127 0.000 0.298 163 V C 0.831 177.001 176.094 0.127 0.000 1.031 163 V CA -0.517 61.871 62.300 0.147 0.000 0.871 163 V CB 1.630 33.543 31.823 0.150 0.000 0.988 163 V HN 1.125 nan 8.190 nan 0.000 0.432 164 T N 1.269 115.899 114.554 0.126 0.000 2.813 164 T HA 0.350 4.624 4.350 -0.127 0.000 0.297 164 T C 0.078 174.863 174.700 0.141 0.000 1.036 164 T CA -0.650 61.508 62.100 0.097 0.000 1.044 164 T CB 0.892 69.791 68.868 0.053 0.000 0.993 164 T HN 0.605 nan 8.240 nan 0.000 0.535 165 E N 0.732 120.987 120.200 0.093 0.000 2.392 165 E HA 0.052 4.326 4.350 -0.127 0.000 0.256 165 E C 0.273 176.860 176.600 -0.022 0.000 1.145 165 E CA -0.254 56.204 56.400 0.096 0.000 0.929 165 E CB 0.436 30.169 29.700 0.054 0.000 0.998 165 E HN 0.724 nan 8.360 nan 0.000 0.442 166 Q N 1.262 120.989 119.800 -0.121 0.000 2.286 166 Q HA -0.083 4.180 4.340 -0.127 0.000 0.290 166 Q C -0.594 175.245 176.000 -0.270 0.000 1.049 166 Q CA 0.239 55.758 55.803 -0.473 0.000 0.923 166 Q CB 0.380 28.891 28.738 -0.378 0.000 1.183 166 Q HN 0.312 nan 8.270 nan 0.000 0.383 167 D N 1.308 121.527 120.400 -0.302 0.000 2.455 167 D HA -0.064 4.500 4.640 -0.127 0.000 0.241 167 D C 0.922 177.140 176.300 -0.136 0.000 1.138 167 D CA 0.749 54.643 54.000 -0.177 0.000 0.877 167 D CB 0.884 41.583 40.800 -0.169 0.000 1.187 167 D HN 0.615 nan 8.370 nan 0.000 0.451 168 S N 4.004 119.656 115.700 -0.080 0.000 2.372 168 S HA -0.310 4.084 4.470 -0.127 0.000 0.227 168 S C 1.662 176.202 174.600 -0.101 0.000 1.044 168 S CA 1.335 59.496 58.200 -0.065 0.000 1.050 168 S CB -0.424 62.745 63.200 -0.052 0.000 0.901 168 S HN 0.694 nan 8.310 nan 0.000 0.447 169 K N 2.190 122.531 120.400 -0.100 0.000 2.172 169 K HA 0.050 4.294 4.320 -0.127 0.000 0.203 169 K C 1.524 178.056 176.600 -0.113 0.000 1.040 169 K CA 1.351 57.578 56.287 -0.100 0.000 0.974 169 K CB -1.016 31.437 32.500 -0.079 0.000 0.857 169 K HN 0.561 nan 8.250 nan 0.000 0.464 170 D N 0.553 120.883 120.400 -0.116 0.000 2.347 170 D HA 0.002 4.566 4.640 -0.127 0.000 0.215 170 D C -0.090 176.097 176.300 -0.188 0.000 0.976 170 D CA 0.578 54.501 54.000 -0.128 0.000 0.884 170 D CB 0.204 40.946 40.800 -0.096 0.000 0.915 170 D HN 0.154 nan 8.370 nan 0.000 0.526 171 S N -1.107 114.456 115.700 -0.228 0.000 3.561 171 S HA -0.201 4.193 4.470 -0.127 0.000 0.318 171 S C 0.466 174.823 174.600 -0.406 0.000 1.181 171 S CA 1.012 59.018 58.200 -0.322 0.000 0.916 171 S CB -2.590 60.412 63.200 -0.331 0.000 0.966 171 S HN 0.859 nan 8.310 nan 0.000 0.550 172 T N -1.483 112.864 114.554 -0.346 0.000 2.937 172 T HA 0.780 5.053 4.350 -0.127 0.000 0.283 172 T C -0.294 174.070 174.700 -0.559 0.000 1.012 172 T CA -0.700 61.213 62.100 -0.312 0.000 0.997 172 T CB 1.129 69.916 68.868 -0.135 0.000 1.136 172 T HN 0.158 nan 8.240 nan 0.000 0.551 173 Y N -0.705 119.355 120.300 -0.400 0.000 2.567 173 Y HA 0.675 5.149 4.550 -0.126 0.000 0.333 173 Y C 0.542 175.931 175.900 -0.852 0.000 1.106 173 Y CA -0.931 56.808 58.100 -0.602 0.000 1.157 173 Y CB 2.402 40.449 38.460 -0.689 0.000 1.277 173 Y HN 0.693 nan 8.280 nan 0.000 0.490 174 S N 1.699 117.242 115.700 -0.261 0.000 2.547 174 S HA 0.604 4.998 4.470 -0.127 0.000 0.281 174 S C -1.626 173.119 174.600 0.241 0.000 1.118 174 S CA -0.676 57.531 58.200 0.011 0.000 0.947 174 S CB 1.269 64.506 63.200 0.062 0.000 1.053 174 S HN 0.554 nan 8.310 nan 0.000 0.482 175 L N 2.506 124.017 121.223 0.481 0.000 2.362 175 L HA 0.823 5.086 4.340 -0.127 0.000 0.271 175 L C -0.670 176.359 176.870 0.264 0.000 1.002 175 L CA -0.163 54.895 54.840 0.362 0.000 0.818 175 L CB 1.986 44.278 42.059 0.389 0.000 1.298 175 L HN 0.638 nan 8.230 nan 0.000 0.420 176 S N 2.483 118.310 115.700 0.212 0.000 2.707 176 S HA 0.472 4.866 4.470 -0.127 0.000 0.303 176 S C -1.074 173.656 174.600 0.218 0.000 1.132 176 S CA -0.418 57.910 58.200 0.213 0.000 1.046 176 S CB 1.401 64.710 63.200 0.183 0.000 1.004 176 S HN 0.641 nan 8.310 nan 0.000 0.483 177 S N 3.496 119.362 115.700 0.277 0.000 2.451 177 S HA 0.667 5.061 4.470 -0.127 0.000 0.301 177 S C -0.625 174.265 174.600 0.482 0.000 1.116 177 S CA -0.322 58.097 58.200 0.365 0.000 1.093 177 S CB 0.807 64.255 63.200 0.413 0.000 1.017 177 S HN 0.731 nan 8.310 nan 0.000 0.482 178 T N 5.689 120.414 114.554 0.284 0.000 2.788 178 T HA 0.351 4.625 4.350 -0.127 0.000 0.296 178 T C -0.538 174.093 174.700 -0.115 0.000 1.009 178 T CA -0.418 61.748 62.100 0.110 0.000 0.949 178 T CB 0.760 69.666 68.868 0.063 0.000 0.946 178 T HN 0.538 nan 8.240 nan 0.000 0.453 179 L N 4.490 125.409 121.223 -0.506 0.000 2.319 179 L HA 0.455 4.719 4.340 -0.127 0.000 0.280 179 L C -0.083 176.579 176.870 -0.346 0.000 1.099 179 L CA 0.469 54.887 54.840 -0.703 0.000 0.828 179 L CB 0.536 41.715 42.059 -1.467 0.000 1.150 179 L HN 0.598 nan 8.230 nan 0.000 0.442 180 T N 6.482 120.912 114.554 -0.206 0.000 2.786 180 T HA 0.627 4.901 4.350 -0.127 0.000 0.283 180 T C -0.327 174.328 174.700 -0.074 0.000 0.992 180 T CA -0.408 61.618 62.100 -0.123 0.000 0.954 180 T CB 0.795 69.615 68.868 -0.081 0.000 0.934 180 T HN 0.408 nan 8.240 nan 0.000 0.440 181 L N 2.005 123.198 121.223 -0.050 0.000 2.333 181 L HA 0.646 4.910 4.340 -0.127 0.000 0.263 181 L C 0.677 177.557 176.870 0.017 0.000 1.014 181 L CA -1.151 53.702 54.840 0.021 0.000 0.820 181 L CB 2.245 44.375 42.059 0.118 0.000 1.352 181 L HN 0.716 nan 8.230 nan 0.000 0.421 182 S N -0.376 115.354 115.700 0.050 0.000 2.614 182 S HA 0.158 4.552 4.470 -0.127 0.000 0.265 182 S C 0.803 175.448 174.600 0.074 0.000 1.303 182 S CA -0.523 57.701 58.200 0.041 0.000 1.000 182 S CB 1.328 64.555 63.200 0.045 0.000 0.935 182 S HN 0.733 nan 8.310 nan 0.000 0.551 183 K N 0.795 121.225 120.400 0.050 0.000 2.063 183 K HA -0.164 4.080 4.320 -0.127 0.000 0.208 183 K C 2.221 178.908 176.600 0.145 0.000 1.048 183 K CA 1.402 57.739 56.287 0.083 0.000 0.928 183 K CB -0.954 31.573 32.500 0.044 0.000 0.713 183 K HN 0.770 nan 8.250 nan 0.000 0.442 184 A N 2.044 124.922 122.820 0.097 0.000 1.859 184 A HA -0.242 4.002 4.320 -0.127 0.000 0.217 184 A C 1.845 179.492 177.584 0.106 0.000 1.198 184 A CA 2.195 54.282 52.037 0.082 0.000 0.629 184 A CB -0.864 18.168 19.000 0.053 0.000 0.830 184 A HN 0.425 nan 8.150 nan 0.000 0.446 185 D N -1.778 118.701 120.400 0.131 0.000 2.116 185 D HA -0.192 4.372 4.640 -0.127 0.000 0.193 185 D C 1.736 178.210 176.300 0.290 0.000 0.998 185 D CA 1.859 55.967 54.000 0.180 0.000 0.836 185 D CB -0.502 40.405 40.800 0.179 0.000 0.951 185 D HN 0.613 nan 8.370 nan 0.000 0.449 186 Y N 1.781 122.186 120.300 0.176 0.000 2.207 186 Y HA -0.181 4.293 4.550 -0.128 0.000 0.287 186 Y C 1.829 177.877 175.900 0.246 0.000 1.156 186 Y CA 1.627 59.867 58.100 0.233 0.000 1.182 186 Y CB -0.051 38.442 38.460 0.055 0.000 0.979 186 Y HN -0.013 nan 8.280 nan 0.000 0.521 187 E N -0.444 119.841 120.200 0.141 0.000 2.511 187 E HA -0.084 4.190 4.350 -0.127 0.000 0.196 187 E C 1.501 178.067 176.600 -0.058 0.000 1.066 187 E CA 0.163 56.576 56.400 0.022 0.000 0.871 187 E CB 0.138 29.891 29.700 0.089 0.000 0.863 187 E HN 0.334 nan 8.360 nan 0.000 0.520 188 K N 0.119 120.448 120.400 -0.118 0.000 2.400 188 K HA 0.100 4.344 4.320 -0.127 0.000 0.194 188 K C 0.093 176.330 176.600 -0.605 0.000 1.033 188 K CA 0.555 56.633 56.287 -0.348 0.000 1.021 188 K CB 0.167 32.407 32.500 -0.435 0.000 0.808 188 K HN 0.257 nan 8.250 nan 0.000 0.505 189 H N -1.100 117.928 119.070 -0.071 0.000 2.679 189 H HA 0.261 4.803 4.556 -0.023 0.000 0.367 189 H C 0.753 175.982 175.328 -0.164 0.000 1.162 189 H CA -0.678 55.268 56.048 -0.170 0.000 1.181 189 H CB 2.343 31.906 29.762 -0.332 0.000 1.693 189 H HN -0.298 nan 8.280 nan 0.000 0.538 190 K N 0.711 121.067 120.400 -0.073 0.000 2.157 190 K HA 0.188 4.432 4.320 -0.127 0.000 0.207 190 K C -0.208 176.327 176.600 -0.108 0.000 1.030 190 K CA 0.253 56.507 56.287 -0.055 0.000 0.965 190 K CB 0.589 33.063 32.500 -0.043 0.000 0.877 190 K HN 0.297 nan 8.250 nan 0.000 0.460 191 V N 2.363 122.133 119.914 -0.239 0.000 2.364 191 V HA 0.343 4.387 4.120 -0.127 0.000 0.272 191 V C -1.524 174.264 176.094 -0.511 0.000 1.036 191 V CA -0.682 61.455 62.300 -0.271 0.000 0.880 191 V CB 0.452 32.185 31.823 -0.150 0.000 0.991 191 V HN 0.241 nan 8.190 nan 0.000 0.460 192 Y N 5.479 125.505 120.300 -0.457 0.000 2.342 192 Y HA 0.754 5.246 4.550 -0.098 0.000 0.338 192 Y C 0.473 176.207 175.900 -0.276 0.000 0.965 192 Y CA -0.132 57.718 58.100 -0.416 0.000 1.159 192 Y CB 1.762 39.799 38.460 -0.705 0.000 1.157 192 Y HN 0.800 nan 8.280 nan 0.000 0.486 193 A N 1.981 124.837 122.820 0.059 0.000 2.413 193 A HA 0.731 4.975 4.320 -0.127 0.000 0.307 193 A C -1.455 176.144 177.584 0.025 0.000 1.087 193 A CA -0.731 51.328 52.037 0.036 0.000 0.750 193 A CB 1.311 20.287 19.000 -0.040 0.000 1.296 193 A HN 0.815 nan 8.150 nan 0.000 0.423 194 c N 1.707 120.205 118.600 -0.169 0.000 2.407 194 c HA 0.645 5.139 4.570 -0.127 0.000 0.328 194 c C -0.383 173.511 174.090 -0.326 0.000 1.137 194 c CA -0.378 55.651 56.329 -0.501 0.000 1.390 194 c CB -0.364 41.705 42.510 -0.735 0.000 1.989 194 c HN 0.909 nan 8.230 nan 0.000 0.432 195 E N 4.521 124.549 120.200 -0.287 0.000 2.115 195 E HA 0.533 4.807 4.350 -0.127 0.000 0.282 195 E C -1.154 175.322 176.600 -0.206 0.000 0.987 195 E CA -0.256 56.027 56.400 -0.195 0.000 0.797 195 E CB 1.291 30.910 29.700 -0.133 0.000 1.086 195 E HN 0.631 nan 8.360 nan 0.000 0.397 196 V N 4.575 124.380 119.914 -0.182 0.000 2.370 196 V HA 0.265 4.309 4.120 -0.127 0.000 0.283 196 V C -0.173 175.846 176.094 -0.125 0.000 1.023 196 V CA -0.500 61.693 62.300 -0.177 0.000 0.857 196 V CB 1.765 33.466 31.823 -0.204 0.000 0.985 196 V HN 0.708 nan 8.190 nan 0.000 0.443 197 T N 4.765 119.254 114.554 -0.109 0.000 2.770 197 T HA 0.604 4.878 4.350 -0.127 0.000 0.283 197 T C -0.811 173.868 174.700 -0.034 0.000 0.988 197 T CA -0.330 61.729 62.100 -0.068 0.000 0.957 197 T CB 0.727 69.554 68.868 -0.068 0.000 0.930 197 T HN 0.864 nan 8.240 nan 0.000 0.443 198 H N 0.778 119.771 119.070 -0.129 0.000 3.012 198 H HA 0.320 4.799 4.556 -0.128 0.000 0.367 198 H C 0.877 176.163 175.328 -0.069 0.000 1.211 198 H CA -0.585 55.388 56.048 -0.126 0.000 1.139 198 H CB 1.666 31.321 29.762 -0.179 0.000 1.838 198 H HN 0.487 nan 8.280 nan 0.000 0.550 199 Q N 2.085 121.450 119.800 -0.725 0.000 2.135 199 Q HA -0.083 4.181 4.340 -0.127 0.000 0.204 199 Q C 1.254 177.132 176.000 -0.203 0.000 0.981 199 Q CA 1.799 57.333 55.803 -0.448 0.000 0.856 199 Q CB -0.228 28.215 28.738 -0.492 0.000 0.902 199 Q HN 0.868 nan 8.270 nan 0.000 0.425 200 G N -0.461 108.307 108.800 -0.053 0.000 3.088 200 G HA2 0.173 4.057 3.960 -0.127 0.000 0.212 200 G HA3 0.173 4.057 3.960 -0.127 0.000 0.212 200 G C -0.217 174.772 174.900 0.149 0.000 1.173 200 G CA -0.195 45.009 45.100 0.173 0.000 0.779 200 G HN 0.051 nan 8.290 nan 0.000 0.540 201 L N 0.343 121.629 121.223 0.104 0.000 2.313 201 L HA 0.445 4.709 4.340 -0.127 0.000 0.283 201 L C 1.418 178.294 176.870 0.011 0.000 1.013 201 L CA 0.004 54.874 54.840 0.051 0.000 0.816 201 L CB 1.872 43.956 42.059 0.043 0.000 1.236 201 L HN -0.031 nan 8.230 nan 0.000 0.419 202 S N 0.462 116.164 115.700 0.005 0.000 2.402 202 S HA 0.000 4.394 4.470 -0.127 0.000 0.229 202 S C 0.495 175.086 174.600 -0.014 0.000 1.021 202 S CA 1.085 59.282 58.200 -0.005 0.000 0.974 202 S CB 0.020 63.218 63.200 -0.003 0.000 0.800 202 S HN 0.798 nan 8.310 nan 0.000 0.484 203 S N 0.411 116.100 115.700 -0.018 0.000 2.579 203 S HA 0.573 4.966 4.470 -0.127 0.000 0.272 203 S C -3.325 171.255 174.600 -0.033 0.000 1.141 203 S CA -1.631 56.553 58.200 -0.026 0.000 0.843 203 S CB 1.559 64.744 63.200 -0.026 0.000 1.122 203 S HN -0.021 nan 8.310 nan 0.000 0.468 204 P HA 0.249 nan 4.420 nan 0.000 0.271 204 P C -0.733 176.527 177.300 -0.066 0.000 1.216 204 P CA -0.268 62.798 63.100 -0.057 0.000 0.771 204 P CB 0.497 32.159 31.700 -0.064 0.000 0.864 205 V N 4.047 123.912 119.914 -0.082 0.000 2.461 205 V HA 0.194 4.238 4.120 -0.127 0.000 0.275 205 V C 0.720 176.747 176.094 -0.111 0.000 1.047 205 V CA 0.302 62.546 62.300 -0.094 0.000 0.955 205 V CB 0.964 32.722 31.823 -0.109 0.000 0.988 205 V HN 0.568 nan 8.190 nan 0.000 0.471 206 T N 6.040 120.535 114.554 -0.097 0.000 2.821 206 T HA 0.357 4.631 4.350 -0.127 0.000 0.307 206 T C -0.230 174.417 174.700 -0.088 0.000 1.034 206 T CA -0.730 61.310 62.100 -0.100 0.000 0.953 206 T CB 0.504 69.325 68.868 -0.079 0.000 0.968 206 T HN 0.399 nan 8.240 nan 0.000 0.462 207 K N 2.335 122.673 120.400 -0.102 0.000 2.211 207 K HA 0.649 4.893 4.320 -0.127 0.000 0.275 207 K C -0.094 176.508 176.600 0.003 0.000 1.024 207 K CA -0.424 55.824 56.287 -0.064 0.000 0.887 207 K CB 1.905 34.343 32.500 -0.103 0.000 1.084 207 K HN 0.575 nan 8.250 nan 0.000 0.463 208 S N 2.758 118.491 115.700 0.055 0.000 2.627 208 S HA 0.846 5.240 4.470 -0.127 0.000 0.283 208 S C -1.525 173.209 174.600 0.225 0.000 1.127 208 S CA -0.766 57.490 58.200 0.093 0.000 0.863 208 S CB 0.770 63.980 63.200 0.015 0.000 1.121 208 S HN 0.452 nan 8.310 nan 0.000 0.479 209 F N 0.566 120.589 119.950 0.121 0.000 2.668 209 F HA 0.637 5.097 4.527 -0.111 0.000 0.309 209 F C -1.319 174.579 175.800 0.163 0.000 1.117 209 F CA -0.967 57.110 58.000 0.128 0.000 0.951 209 F CB 0.947 40.029 39.000 0.137 0.000 1.323 209 F HN 0.471 nan 8.300 nan 0.000 0.451 210 N N 2.018 120.922 118.700 0.340 0.000 2.399 210 N HA 0.281 4.944 4.740 -0.127 0.000 0.295 210 N C -1.134 174.607 175.510 0.385 0.000 1.048 210 N CA -0.804 52.380 53.050 0.223 0.000 0.886 210 N CB 2.447 41.012 38.487 0.131 0.000 1.185 210 N HN 0.681 nan 8.380 nan 0.000 0.487 211 R N 1.328 122.009 120.500 0.302 0.000 2.446 211 R HA 0.138 4.402 4.340 -0.127 0.000 0.314 211 R C 0.951 177.361 176.300 0.184 0.000 1.003 211 R CA 1.202 57.466 56.100 0.273 0.000 1.018 211 R CB -0.328 30.008 30.300 0.059 0.000 0.945 211 R HN 0.899 nan 8.270 nan 0.000 0.419 212 G N 1.705 110.622 108.800 0.195 0.000 4.492 212 G HA2 -0.380 3.504 3.960 -0.127 0.000 0.265 212 G HA3 -0.380 3.504 3.960 -0.127 0.000 0.265 212 G C 0.319 175.293 174.900 0.124 0.000 1.702 212 G CA 0.483 45.662 45.100 0.132 0.000 1.266 212 G HN 0.979 nan 8.290 nan 0.000 0.643 213 E N 0.000 120.270 120.200 0.117 0.000 2.725 213 E HA 0.000 4.274 4.350 -0.127 0.000 0.291 213 E CA 0.000 56.461 56.400 0.101 0.000 0.976 213 E CB 0.000 29.768 29.700 0.114 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440