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 3b6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQXXXXX DATA SEQUENCE XXXXGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 K N 1.217 121.646 120.400 0.048 0.000 2.274 3 K HA 0.652 4.965 4.320 -0.012 0.000 0.262 3 K C -1.156 175.572 176.600 0.213 0.000 0.961 3 K CA -0.618 55.736 56.287 0.111 0.000 0.833 3 K CB 2.209 34.741 32.500 0.054 0.000 1.102 3 K HN 0.454 nan 8.250 nan 0.000 0.436 4 V N 4.402 124.430 119.914 0.189 0.000 2.487 4 V HA 0.322 4.434 4.120 -0.012 0.000 0.298 4 V C -0.833 175.231 176.094 -0.049 0.000 1.028 4 V CA -1.024 61.321 62.300 0.075 0.000 0.860 4 V CB 1.615 33.442 31.823 0.007 0.000 0.991 4 V HN 0.559 nan 8.190 nan 0.000 0.427 5 L N 6.381 127.407 121.223 -0.328 0.000 2.296 5 L HA 0.682 5.014 4.340 -0.012 0.000 0.286 5 L C -0.465 176.200 176.870 -0.342 0.000 1.023 5 L CA 0.013 54.482 54.840 -0.618 0.000 0.812 5 L CB 1.793 43.059 42.059 -1.322 0.000 1.223 5 L HN 0.437 nan 8.230 nan 0.000 0.421 6 V N 6.567 126.362 119.914 -0.198 0.000 2.318 6 V HA 0.361 4.473 4.120 -0.012 0.000 0.271 6 V C -0.294 175.782 176.094 -0.031 0.000 1.030 6 V CA -0.441 61.831 62.300 -0.046 0.000 0.844 6 V CB 1.089 32.932 31.823 0.033 0.000 1.015 6 V HN 0.643 nan 8.190 nan 0.000 0.460 7 L N 8.131 129.283 121.223 -0.117 0.000 2.287 7 L HA 0.698 5.031 4.340 -0.012 0.000 0.287 7 L C -0.770 176.088 176.870 -0.020 0.000 1.022 7 L CA -0.169 54.566 54.840 -0.175 0.000 0.814 7 L CB 1.102 42.932 42.059 -0.382 0.000 1.217 7 L HN 0.667 nan 8.230 nan 0.000 0.420 8 Y N 3.734 123.960 120.300 -0.123 0.000 2.581 8 Y HA 0.641 5.188 4.550 -0.004 0.000 0.345 8 Y C -1.978 173.881 175.900 -0.068 0.000 1.036 8 Y CA -1.480 56.567 58.100 -0.088 0.000 1.042 8 Y CB 1.095 39.561 38.460 0.011 0.000 1.289 8 Y HN 0.602 nan 8.280 nan 0.000 0.471 9 Y N 1.864 122.099 120.300 -0.109 0.000 2.429 9 Y HA 0.723 5.276 4.550 0.006 0.000 0.342 9 Y C -0.984 175.006 175.900 0.151 0.000 1.004 9 Y CA -0.717 57.309 58.100 -0.124 0.000 1.075 9 Y CB 2.055 40.443 38.460 -0.120 0.000 1.214 9 Y HN 0.883 nan 8.280 nan 0.000 0.455 10 S N 5.966 121.076 115.700 -0.984 0.000 2.566 10 S HA 0.347 4.809 4.470 -0.012 0.000 0.273 10 S C -0.142 174.037 174.600 -0.701 0.000 1.157 10 S CA -0.711 57.193 58.200 -0.494 0.000 0.938 10 S CB 1.374 64.599 63.200 0.042 0.000 1.087 10 S HN 0.980 nan 8.310 nan 0.000 0.474 11 M N 4.231 123.604 119.600 -0.379 0.000 2.384 11 M HA 0.399 4.872 4.480 -0.012 0.000 0.258 11 M C 0.116 176.174 176.300 -0.402 0.000 1.130 11 M CA 1.713 56.822 55.300 -0.319 0.000 1.187 11 M CB -0.050 32.265 32.600 -0.474 0.000 1.307 11 M HN 0.802 nan 8.290 nan 0.000 0.468 12 Y N -0.399 119.938 120.300 0.061 0.000 2.555 12 Y HA 0.455 5.002 4.550 -0.005 0.000 0.259 12 Y C 1.305 177.186 175.900 -0.031 0.000 1.179 12 Y CA 0.062 58.186 58.100 0.040 0.000 1.230 12 Y CB 0.310 38.849 38.460 0.132 0.000 1.146 12 Y HN 0.521 nan 8.280 nan 0.000 0.526 13 G N -0.324 108.514 108.800 0.064 0.000 2.199 13 G HA2 -0.327 3.625 3.960 -0.012 0.000 0.254 13 G HA3 -0.327 3.625 3.960 -0.012 0.000 0.254 13 G C 0.986 175.833 174.900 -0.088 0.000 0.982 13 G CA 0.585 45.663 45.100 -0.036 0.000 0.632 13 G HN 0.516 nan 8.290 nan 0.000 0.529 14 H N 0.006 119.111 119.070 0.059 0.000 2.326 14 H HA 0.058 4.605 4.556 -0.014 0.000 0.301 14 H C 2.729 178.084 175.328 0.045 0.000 1.081 14 H CA 1.318 57.395 56.048 0.049 0.000 1.334 14 H CB 0.021 29.824 29.762 0.069 0.000 1.385 14 H HN 0.358 nan 8.280 nan 0.000 0.504 15 I N 1.286 121.972 120.570 0.195 0.000 2.394 15 I HA -0.191 3.971 4.170 -0.012 0.000 0.251 15 I C 2.534 178.631 176.117 -0.033 0.000 1.136 15 I CA 0.895 62.293 61.300 0.163 0.000 1.425 15 I CB -0.801 37.290 38.000 0.152 0.000 1.079 15 I HN 0.368 nan 8.210 nan 0.000 0.425 16 E N 0.899 120.991 120.200 -0.180 0.000 2.038 16 E HA -0.227 4.115 4.350 -0.012 0.000 0.195 16 E C 2.014 178.428 176.600 -0.311 0.000 1.000 16 E CA 2.281 58.387 56.400 -0.490 0.000 0.803 16 E CB 0.103 29.668 29.700 -0.226 0.000 0.750 16 E HN 0.368 nan 8.360 nan 0.000 0.448 17 T N 1.394 115.857 114.554 -0.150 0.000 2.720 17 T HA -0.187 4.155 4.350 -0.012 0.000 0.268 17 T C 1.869 176.507 174.700 -0.103 0.000 1.037 17 T CA 1.644 63.679 62.100 -0.108 0.000 1.144 17 T CB -0.115 68.711 68.868 -0.070 0.000 0.864 17 T HN 0.205 nan 8.240 nan 0.000 0.444 18 M N 1.069 120.640 119.600 -0.049 0.000 2.117 18 M HA -0.007 4.465 4.480 -0.012 0.000 0.262 18 M C 2.891 179.018 176.300 -0.288 0.000 1.065 18 M CA 1.502 56.750 55.300 -0.087 0.000 1.114 18 M CB -1.352 31.329 32.600 0.134 0.000 1.361 18 M HN 0.335 nan 8.290 nan 0.000 0.408 19 A N -0.000 122.706 122.820 -0.189 0.000 1.940 19 A HA -0.195 4.117 4.320 -0.012 0.000 0.219 19 A C 2.288 179.724 177.584 -0.247 0.000 1.176 19 A CA 1.805 53.706 52.037 -0.226 0.000 0.631 19 A CB -0.580 18.227 19.000 -0.322 0.000 0.814 19 A HN 0.336 nan 8.150 nan 0.000 0.446 20 R N -0.297 120.069 120.500 -0.224 0.000 2.073 20 R HA -0.030 4.303 4.340 -0.012 0.000 0.234 20 R C 2.403 178.617 176.300 -0.142 0.000 1.134 20 R CA 1.630 57.637 56.100 -0.155 0.000 0.952 20 R CB -0.685 29.538 30.300 -0.129 0.000 0.850 20 R HN 0.501 nan 8.270 nan 0.000 0.433 21 A N -0.240 122.484 122.820 -0.161 0.000 1.877 21 A HA -0.112 4.201 4.320 -0.012 0.000 0.216 21 A C 2.285 179.767 177.584 -0.170 0.000 1.186 21 A CA 1.646 53.599 52.037 -0.141 0.000 0.620 21 A CB -0.744 18.180 19.000 -0.128 0.000 0.822 21 A HN 0.134 nan 8.150 nan 0.000 0.443 22 V N 0.065 119.809 119.914 -0.283 0.000 2.282 22 V HA -0.319 3.793 4.120 -0.012 0.000 0.249 22 V C 3.066 179.057 176.094 -0.170 0.000 1.057 22 V CA 2.163 64.288 62.300 -0.292 0.000 1.032 22 V CB -1.353 30.145 31.823 -0.541 0.000 0.645 22 V HN 0.626 nan 8.190 nan 0.000 0.447 23 A N -0.750 121.981 122.820 -0.149 0.000 1.940 23 A HA -0.260 4.052 4.320 -0.012 0.000 0.219 23 A C 2.190 179.733 177.584 -0.068 0.000 1.176 23 A CA 1.987 53.971 52.037 -0.089 0.000 0.631 23 A CB -0.466 18.491 19.000 -0.072 0.000 0.814 23 A HN 0.654 nan 8.150 nan 0.000 0.446 24 E N -0.841 119.315 120.200 -0.073 0.000 2.072 24 E HA -0.090 4.253 4.350 -0.012 0.000 0.191 24 E C 2.205 178.779 176.600 -0.044 0.000 0.985 24 E CA 0.705 57.074 56.400 -0.051 0.000 0.801 24 E CB -0.350 29.320 29.700 -0.050 0.000 0.750 24 E HN 0.609 nan 8.360 nan 0.000 0.452 25 G N 1.225 109.992 108.800 -0.055 0.000 2.421 25 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.216 25 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.216 25 G C 1.691 176.564 174.900 -0.046 0.000 1.171 25 G CA 0.912 45.985 45.100 -0.045 0.000 0.775 25 G HN 0.344 nan 8.290 nan 0.000 0.543 26 A N 0.680 123.466 122.820 -0.056 0.000 1.933 26 A HA 0.013 4.325 4.320 -0.012 0.000 0.218 26 A C 2.657 180.223 177.584 -0.029 0.000 1.175 26 A CA 2.183 54.193 52.037 -0.046 0.000 0.628 26 A CB -0.635 18.336 19.000 -0.048 0.000 0.814 26 A HN 0.298 nan 8.150 nan 0.000 0.444 27 S N -0.300 115.384 115.700 -0.027 0.000 2.419 27 S HA -0.139 4.324 4.470 -0.012 0.000 0.235 27 S C 1.746 176.339 174.600 -0.011 0.000 1.019 27 S CA 1.495 59.685 58.200 -0.016 0.000 0.982 27 S CB -0.222 62.968 63.200 -0.017 0.000 0.789 27 S HN 0.645 nan 8.310 nan 0.000 0.490 28 K N 0.781 121.174 120.400 -0.013 0.000 2.362 28 K HA 0.039 4.352 4.320 -0.012 0.000 0.200 28 K C 0.085 176.683 176.600 -0.003 0.000 1.046 28 K CA 0.375 56.658 56.287 -0.006 0.000 0.952 28 K CB 0.029 32.526 32.500 -0.004 0.000 0.753 28 K HN 0.161 nan 8.250 nan 0.000 0.466 29 V N 2.508 122.418 119.914 -0.006 0.000 2.461 29 V HA 0.017 4.129 4.120 -0.012 0.000 0.275 29 V C -0.229 175.865 176.094 -0.000 0.000 1.047 29 V CA -0.555 61.743 62.300 -0.003 0.000 0.955 29 V CB 1.088 32.906 31.823 -0.008 0.000 0.988 29 V HN 0.124 nan 8.190 nan 0.000 0.471 30 D N 3.877 124.278 120.400 0.003 0.000 2.401 30 D HA 0.445 5.078 4.640 -0.012 0.000 0.254 30 D C 1.007 177.309 176.300 0.003 0.000 1.192 30 D CA 1.844 55.846 54.000 0.004 0.000 0.885 30 D CB 0.660 41.463 40.800 0.005 0.000 1.147 30 D HN 0.890 nan 8.370 nan 0.000 0.478 31 G N 2.288 111.090 108.800 0.003 0.000 2.213 31 G HA2 -0.150 3.802 3.960 -0.012 0.000 0.226 31 G HA3 -0.150 3.802 3.960 -0.012 0.000 0.226 31 G C 0.327 175.229 174.900 0.004 0.000 0.992 31 G CA -0.080 45.022 45.100 0.003 0.000 0.632 31 G HN 0.814 nan 8.290 nan 0.000 0.511 32 A N 0.472 123.294 122.820 0.004 0.000 2.289 32 A HA 0.693 5.005 4.320 -0.012 0.000 0.298 32 A C 0.122 177.714 177.584 0.013 0.000 1.208 32 A CA 0.448 52.489 52.037 0.007 0.000 0.845 32 A CB 0.707 19.706 19.000 -0.001 0.000 1.125 32 A HN 0.622 nan 8.150 nan 0.000 0.517 33 E N 2.613 122.828 120.200 0.025 0.000 2.158 33 E HA 0.556 4.898 4.350 -0.012 0.000 0.271 33 E C -1.537 175.096 176.600 0.055 0.000 0.911 33 E CA -0.498 55.922 56.400 0.034 0.000 0.767 33 E CB 1.376 31.097 29.700 0.036 0.000 1.120 33 E HN 0.381 nan 8.360 nan 0.000 0.405 34 V N 4.506 124.445 119.914 0.041 0.000 2.540 34 V HA 0.442 4.554 4.120 -0.012 0.000 0.302 34 V C -0.410 175.707 176.094 0.038 0.000 1.035 34 V CA -0.813 61.506 62.300 0.032 0.000 0.873 34 V CB 1.686 33.507 31.823 -0.002 0.000 0.992 34 V HN 0.538 nan 8.190 nan 0.000 0.428 35 V N 4.489 124.421 119.914 0.030 0.000 2.735 35 V HA 0.588 4.701 4.120 -0.012 0.000 0.310 35 V C -0.455 175.615 176.094 -0.040 0.000 1.061 35 V CA -0.721 61.592 62.300 0.022 0.000 0.913 35 V CB 2.277 34.154 31.823 0.090 0.000 1.005 35 V HN 0.596 nan 8.190 nan 0.000 0.428 36 V N 4.260 124.173 119.914 -0.002 0.000 2.448 36 V HA 0.585 4.697 4.120 -0.012 0.000 0.295 36 V C -0.152 175.969 176.094 0.045 0.000 1.025 36 V CA -0.638 61.681 62.300 0.033 0.000 0.859 36 V CB 1.604 33.465 31.823 0.065 0.000 0.988 36 V HN 0.891 nan 8.190 nan 0.000 0.431 37 K N 3.797 124.207 120.400 0.016 0.000 2.482 37 K HA 0.691 5.003 4.320 -0.012 0.000 0.257 37 K C -0.840 175.627 176.600 -0.222 0.000 0.969 37 K CA -1.050 55.201 56.287 -0.060 0.000 0.842 37 K CB 3.210 35.656 32.500 -0.090 0.000 1.359 37 K HN 0.788 nan 8.250 nan 0.000 0.441 38 R N -0.542 119.725 120.500 -0.389 0.000 2.787 38 R HA 0.567 4.899 4.340 -0.012 0.000 0.271 38 R C -0.064 175.937 176.300 -0.500 0.000 0.993 38 R CA -0.925 54.731 56.100 -0.739 0.000 0.993 38 R CB 0.868 30.661 30.300 -0.846 0.000 1.155 38 R HN 0.356 nan 8.270 nan 0.000 0.486 39 V N -1.628 117.970 119.914 -0.527 0.000 2.834 39 V HA 0.406 4.519 4.120 -0.012 0.000 0.301 39 V C -2.290 173.697 176.094 -0.179 0.000 1.066 39 V CA -2.500 59.514 62.300 -0.476 0.000 1.052 39 V CB 0.429 31.906 31.823 -0.577 0.000 1.021 39 V HN 0.669 nan 8.190 nan 0.000 0.480 40 P HA 0.103 nan 4.420 nan 0.000 0.262 40 P C -0.314 176.974 177.300 -0.019 0.000 1.182 40 P CA 0.365 63.454 63.100 -0.018 0.000 0.761 40 P CB 0.268 31.999 31.700 0.051 0.000 0.795 41 E N 2.023 122.186 120.200 -0.061 0.000 2.413 41 E HA 0.032 4.374 4.350 -0.012 0.000 0.263 41 E C 0.812 177.372 176.600 -0.066 0.000 1.015 41 E CA 0.534 56.892 56.400 -0.069 0.000 0.916 41 E CB 0.217 29.746 29.700 -0.284 0.000 0.947 41 E HN 0.488 nan 8.360 nan 0.000 0.440 42 T N 0.809 115.329 114.554 -0.056 0.000 2.990 42 T HA 0.241 4.583 4.350 -0.012 0.000 0.250 42 T C 1.025 175.716 174.700 -0.016 0.000 1.041 42 T CA -0.279 61.797 62.100 -0.040 0.000 1.010 42 T CB 0.029 68.866 68.868 -0.050 0.000 1.003 42 T HN 0.363 nan 8.240 nan 0.000 0.499 43 M N 2.875 122.479 119.600 0.007 0.000 2.245 43 M HA 0.285 4.758 4.480 -0.012 0.000 0.344 43 M C -2.346 173.977 176.300 0.038 0.000 1.170 43 M CA -1.897 53.436 55.300 0.055 0.000 1.135 43 M CB 0.397 33.090 32.600 0.155 0.000 1.574 43 M HN -0.030 nan 8.290 nan 0.000 0.452 44 P HA 0.077 nan 4.420 nan 0.000 0.268 44 P C -2.204 175.139 177.300 0.073 0.000 1.205 44 P CA -0.922 62.203 63.100 0.041 0.000 0.771 44 P CB -0.031 31.693 31.700 0.040 0.000 0.858 45 P HA -0.246 nan 4.420 nan 0.000 0.217 45 P C 1.447 178.830 177.300 0.139 0.000 1.151 45 P CA 1.674 64.822 63.100 0.080 0.000 0.849 45 P CB -0.169 31.553 31.700 0.037 0.000 0.787 46 Q N -0.849 119.007 119.800 0.094 0.000 2.084 46 Q HA -0.125 4.208 4.340 -0.012 0.000 0.202 46 Q C 2.222 178.277 176.000 0.093 0.000 0.978 46 Q CA 1.379 57.231 55.803 0.081 0.000 0.844 46 Q CB -1.239 27.532 28.738 0.055 0.000 0.898 46 Q HN 0.333 nan 8.270 nan 0.000 0.426 47 L N -0.441 120.845 121.223 0.105 0.000 2.179 47 L HA -0.046 4.287 4.340 -0.012 0.000 0.208 47 L C 2.211 179.154 176.870 0.122 0.000 1.096 47 L CA 0.694 55.592 54.840 0.097 0.000 0.779 47 L CB -0.523 41.587 42.059 0.084 0.000 0.922 47 L HN 0.038 nan 8.230 nan 0.000 0.443 48 F N 1.119 121.078 119.950 0.015 0.000 2.069 48 F HA -0.273 4.248 4.527 -0.010 0.000 0.298 48 F C 2.431 178.238 175.800 0.012 0.000 1.113 48 F CA 1.866 59.868 58.000 0.004 0.000 1.214 48 F CB -0.087 38.911 39.000 -0.002 0.000 0.978 48 F HN 0.026 nan 8.300 nan 0.000 0.474 49 E N 0.378 120.646 120.200 0.114 0.000 2.049 49 E HA -0.268 4.074 4.350 -0.012 0.000 0.198 49 E C 2.221 178.806 176.600 -0.024 0.000 1.007 49 E CA 1.853 58.270 56.400 0.029 0.000 0.809 49 E CB -0.315 29.439 29.700 0.090 0.000 0.749 49 E HN 0.319 nan 8.360 nan 0.000 0.450 50 K N -0.705 119.700 120.400 0.008 0.000 2.283 50 K HA -0.016 4.296 4.320 -0.012 0.000 0.202 50 K C 1.675 178.274 176.600 -0.003 0.000 1.048 50 K CA 0.892 57.184 56.287 0.008 0.000 0.948 50 K CB 0.002 32.517 32.500 0.025 0.000 0.742 50 K HN 0.144 nan 8.250 nan 0.000 0.458 51 A N -0.023 122.779 122.820 -0.030 0.000 2.169 51 A HA 0.147 4.459 4.320 -0.012 0.000 0.212 51 A C 1.221 178.821 177.584 0.027 0.000 1.153 51 A CA 0.881 52.914 52.037 -0.006 0.000 0.756 51 A CB -0.238 18.747 19.000 -0.025 0.000 0.813 51 A HN 0.437 nan 8.150 nan 0.000 0.471 52 G N -1.468 107.296 108.800 -0.060 0.000 2.149 52 G HA2 0.009 3.962 3.960 -0.012 0.000 0.235 52 G HA3 0.009 3.962 3.960 -0.012 0.000 0.235 52 G C 0.600 175.471 174.900 -0.048 0.000 1.018 52 G CA 0.180 45.279 45.100 -0.001 0.000 0.728 52 G HN 1.343 nan 8.290 nan 0.000 0.508 53 G N -0.285 108.185 108.800 -0.550 0.000 2.441 53 G HA2 0.474 4.426 3.960 -0.012 0.000 0.243 53 G HA3 0.474 4.426 3.960 -0.012 0.000 0.243 53 G C 0.188 174.739 174.900 -0.582 0.000 1.281 53 G CA 0.292 44.698 45.100 -1.157 0.000 0.854 53 G HN 0.693 nan 8.290 nan 0.000 0.560 54 K N 1.067 121.342 120.400 -0.209 0.000 2.276 54 K HA 0.343 4.655 4.320 -0.012 0.000 0.285 54 K C 0.893 177.639 176.600 0.245 0.000 1.062 54 K CA -0.478 55.837 56.287 0.048 0.000 0.918 54 K CB 0.436 32.963 32.500 0.045 0.000 1.055 54 K HN 0.547 nan 8.250 nan 0.000 0.477 55 T N 1.836 116.523 114.554 0.222 0.000 2.918 55 T HA 0.193 4.536 4.350 -0.012 0.000 0.302 55 T C -0.182 174.579 174.700 0.102 0.000 1.045 55 T CA -0.481 61.739 62.100 0.200 0.000 1.114 55 T CB 0.938 69.891 68.868 0.142 0.000 0.965 55 T HN 0.669 nan 8.240 nan 0.000 0.540 56 Q N 0.623 120.458 119.800 0.058 0.000 2.347 56 Q HA 0.402 4.734 4.340 -0.012 0.000 0.271 56 Q C 1.011 177.031 176.000 0.034 0.000 1.064 56 Q CA -0.719 55.117 55.803 0.055 0.000 0.800 56 Q CB 2.228 31.015 28.738 0.082 0.000 1.304 56 Q HN 0.944 nan 8.270 nan 0.000 0.438 57 T N -1.732 112.849 114.554 0.044 0.000 2.985 57 T HA 0.154 4.497 4.350 -0.012 0.000 0.266 57 T C 0.951 175.671 174.700 0.034 0.000 1.076 57 T CA 0.394 62.512 62.100 0.031 0.000 1.135 57 T CB 0.057 68.940 68.868 0.026 0.000 0.890 57 T HN 0.605 nan 8.240 nan 0.000 0.480 58 A N 3.499 126.359 122.820 0.066 0.000 2.561 58 A HA 0.447 4.760 4.320 -0.012 0.000 0.234 58 A C -2.157 175.434 177.584 0.012 0.000 1.055 58 A CA -1.058 51.021 52.037 0.070 0.000 0.756 58 A CB -0.413 18.698 19.000 0.184 0.000 0.986 58 A HN 0.352 nan 8.150 nan 0.000 0.505 59 P HA 0.207 nan 4.420 nan 0.000 0.269 59 P C -0.566 176.710 177.300 -0.040 0.000 1.215 59 P CA -0.223 62.873 63.100 -0.007 0.000 0.780 59 P CB 0.492 32.199 31.700 0.012 0.000 0.898 60 V N 2.422 122.313 119.914 -0.037 0.000 2.488 60 V HA 0.359 4.471 4.120 -0.012 0.000 0.277 60 V C 0.807 176.898 176.094 -0.005 0.000 1.046 60 V CA -0.306 61.962 62.300 -0.053 0.000 0.986 60 V CB 0.366 32.168 31.823 -0.035 0.000 0.989 60 V HN 0.681 nan 8.190 nan 0.000 0.475 61 A N 4.406 127.212 122.820 -0.023 0.000 2.332 61 A HA 0.636 4.949 4.320 -0.012 0.000 0.258 61 A C 0.600 178.351 177.584 0.278 0.000 1.087 61 A CA 0.068 52.163 52.037 0.096 0.000 0.802 61 A CB 0.409 19.432 19.000 0.038 0.000 1.042 61 A HN 0.968 nan 8.150 nan 0.000 0.489 62 T N -1.186 113.533 114.554 0.275 0.000 2.902 62 T HA 0.542 4.885 4.350 -0.012 0.000 0.283 62 T C -2.193 172.617 174.700 0.184 0.000 1.009 62 T CA -1.775 60.455 62.100 0.217 0.000 1.051 62 T CB 1.483 70.412 68.868 0.102 0.000 0.999 62 T HN 0.271 nan 8.240 nan 0.000 0.474 63 P HA -0.107 nan 4.420 nan 0.000 0.216 63 P C 1.356 178.597 177.300 -0.099 0.000 1.150 63 P CA 1.144 63.939 63.100 -0.508 0.000 0.843 63 P CB 0.065 31.426 31.700 -0.564 0.000 0.787 64 Q N -0.361 119.421 119.800 -0.030 0.000 2.230 64 Q HA -0.143 4.189 4.340 -0.012 0.000 0.202 64 Q C 1.963 178.004 176.000 0.068 0.000 0.963 64 Q CA 1.162 56.978 55.803 0.020 0.000 0.866 64 Q CB -0.752 27.994 28.738 0.014 0.000 0.931 64 Q HN 0.535 nan 8.270 nan 0.000 0.452 65 E N 0.512 120.779 120.200 0.112 0.000 2.418 65 E HA -0.113 4.229 4.350 -0.012 0.000 0.197 65 E C 1.396 178.150 176.600 0.257 0.000 1.026 65 E CA 0.327 56.821 56.400 0.157 0.000 0.862 65 E CB -0.262 29.550 29.700 0.186 0.000 0.799 65 E HN 0.311 nan 8.360 nan 0.000 0.518 66 L N 0.956 122.326 121.223 0.246 0.000 2.129 66 L HA -0.198 4.134 4.340 -0.012 0.000 0.212 66 L C 2.650 179.674 176.870 0.257 0.000 1.087 66 L CA 1.380 56.388 54.840 0.280 0.000 0.757 66 L CB -0.806 41.367 42.059 0.191 0.000 0.896 66 L HN 0.303 nan 8.230 nan 0.000 0.434 67 A N -0.269 122.634 122.820 0.138 0.000 2.178 67 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 67 A C 1.664 179.254 177.584 0.009 0.000 1.157 67 A CA 1.507 53.590 52.037 0.076 0.000 0.689 67 A CB -0.417 18.613 19.000 0.050 0.000 0.787 67 A HN 0.357 nan 8.150 nan 0.000 0.465 68 D N -1.442 118.912 120.400 -0.075 0.000 2.264 68 D HA 0.006 4.638 4.640 -0.012 0.000 0.208 68 D C -0.102 175.920 176.300 -0.462 0.000 0.966 68 D CA 0.910 54.700 54.000 -0.350 0.000 0.864 68 D CB -0.145 40.285 40.800 -0.618 0.000 0.933 68 D HN 0.592 nan 8.370 nan 0.000 0.499 69 Y N 0.483 120.786 120.300 0.004 0.000 2.419 69 Y HA 0.213 4.755 4.550 -0.013 0.000 0.328 69 Y C 1.373 177.271 175.900 -0.003 0.000 1.162 69 Y CA -0.814 57.282 58.100 -0.006 0.000 1.174 69 Y CB 1.214 39.661 38.460 -0.021 0.000 1.228 69 Y HN -0.255 nan 8.280 nan 0.000 0.473 70 D N 1.192 121.673 120.400 0.135 0.000 2.289 70 D HA 0.168 4.800 4.640 -0.012 0.000 0.207 70 D C 0.004 176.348 176.300 0.073 0.000 0.966 70 D CA 0.712 54.758 54.000 0.077 0.000 0.868 70 D CB 0.435 41.260 40.800 0.043 0.000 0.943 70 D HN 0.471 nan 8.370 nan 0.000 0.514 71 A N 0.555 123.429 122.820 0.091 0.000 2.517 71 A HA 0.613 4.925 4.320 -0.012 0.000 0.297 71 A C -1.197 176.381 177.584 -0.009 0.000 1.050 71 A CA -0.594 51.464 52.037 0.036 0.000 0.694 71 A CB 1.298 20.299 19.000 0.001 0.000 1.277 71 A HN 0.007 nan 8.150 nan 0.000 0.400 72 I N 2.673 123.213 120.570 -0.049 0.000 2.436 72 I HA 0.431 4.593 4.170 -0.012 0.000 0.289 72 I C -0.811 175.163 176.117 -0.239 0.000 1.010 72 I CA -0.368 60.762 61.300 -0.282 0.000 1.098 72 I CB 1.874 39.571 38.000 -0.504 0.000 1.266 72 I HN 0.499 nan 8.210 nan 0.000 0.434 73 I N 6.014 126.452 120.570 -0.220 0.000 2.330 73 I HA 0.355 4.517 4.170 -0.012 0.000 0.289 73 I C -0.895 175.258 176.117 0.060 0.000 1.001 73 I CA -0.386 60.954 61.300 0.068 0.000 1.193 73 I CB 0.747 38.840 38.000 0.155 0.000 1.345 73 I HN 0.318 nan 8.210 nan 0.000 0.461 74 F N 3.785 123.834 119.950 0.166 0.000 2.420 74 F HA 0.617 5.134 4.527 -0.017 0.000 0.342 74 F C 0.926 176.499 175.800 -0.379 0.000 1.113 74 F CA -0.645 57.351 58.000 -0.007 0.000 1.059 74 F CB 1.759 40.764 39.000 0.008 0.000 1.128 74 F HN 0.392 nan 8.300 nan 0.000 0.475 75 G N 1.056 109.570 108.800 -0.478 0.000 2.478 75 G HA2 0.528 4.480 3.960 -0.012 0.000 0.317 75 G HA3 0.528 4.480 3.960 -0.012 0.000 0.317 75 G C -1.267 173.406 174.900 -0.378 0.000 1.259 75 G CA -0.580 43.755 45.100 -1.275 0.000 0.933 75 G HN 0.627 nan 8.290 nan 0.000 0.478 76 T N 3.190 117.574 114.554 -0.283 0.000 2.933 76 T HA 0.708 5.051 4.350 -0.012 0.000 0.305 76 T C -2.872 171.822 174.700 -0.010 0.000 1.092 76 T CA -1.649 60.427 62.100 -0.041 0.000 1.008 76 T CB 2.572 71.436 68.868 -0.008 0.000 1.102 76 T HN 0.313 nan 8.240 nan 0.000 0.469 77 P HA 0.234 nan 4.420 nan 0.000 0.274 77 P C -0.412 176.895 177.300 0.012 0.000 1.231 77 P CA -0.164 62.972 63.100 0.059 0.000 0.790 77 P CB 0.201 31.971 31.700 0.117 0.000 0.951 78 T N 3.962 118.506 114.554 -0.017 0.000 2.853 78 T HA 0.171 4.514 4.350 -0.012 0.000 0.298 78 T C 0.506 175.142 174.700 -0.106 0.000 0.978 78 T CA -0.123 61.949 62.100 -0.047 0.000 1.152 78 T CB -0.236 68.609 68.868 -0.038 0.000 0.914 78 T HN 0.208 nan 8.240 nan 0.000 0.539 79 R N 3.211 123.633 120.500 -0.130 0.000 2.363 79 R HA 0.238 4.570 4.340 -0.012 0.000 0.297 79 R C -0.570 175.617 176.300 -0.188 0.000 1.208 79 R CA -1.073 54.857 56.100 -0.282 0.000 1.121 79 R CB -0.305 29.876 30.300 -0.198 0.000 1.124 79 R HN 0.702 nan 8.270 nan 0.000 0.561 80 F N 1.395 121.345 119.950 0.000 0.000 3.004 80 F HA -0.257 4.261 4.527 -0.015 0.000 0.264 80 F C 1.343 177.133 175.800 -0.016 0.000 0.979 80 F CA 1.338 59.334 58.000 -0.007 0.000 0.896 80 F CB -2.004 36.992 39.000 -0.007 0.000 0.813 80 F HN 0.885 nan 8.300 nan 0.000 0.804 81 G N -0.685 108.168 108.800 0.090 0.000 2.159 81 G HA2 -0.319 3.633 3.960 -0.012 0.000 0.256 81 G HA3 -0.319 3.633 3.960 -0.012 0.000 0.256 81 G C 0.148 175.055 174.900 0.010 0.000 0.977 81 G CA 0.200 45.326 45.100 0.043 0.000 0.652 81 G HN 0.679 nan 8.290 nan 0.000 0.531 82 N N -0.518 118.187 118.700 0.009 0.000 2.469 82 N HA 0.679 5.412 4.740 -0.012 0.000 0.286 82 N C 0.785 176.274 175.510 -0.035 0.000 1.275 82 N CA -0.666 52.375 53.050 -0.016 0.000 0.790 82 N CB 1.012 39.500 38.487 0.001 0.000 1.446 82 N HN 0.412 nan 8.380 nan 0.000 0.501 83 M N 0.092 119.665 119.600 -0.044 0.000 2.184 83 M HA 0.198 4.671 4.480 -0.012 0.000 0.296 83 M C 0.447 176.715 176.300 -0.052 0.000 1.165 83 M CA -0.196 55.078 55.300 -0.044 0.000 1.175 83 M CB 0.160 32.733 32.600 -0.045 0.000 1.392 83 M HN 0.420 nan 8.290 nan 0.000 0.457 84 S N 0.814 116.475 115.700 -0.064 0.000 2.585 84 S HA 0.322 4.784 4.470 -0.012 0.000 0.273 84 S C 1.161 175.665 174.600 -0.160 0.000 1.339 84 S CA -0.441 57.680 58.200 -0.131 0.000 1.028 84 S CB 0.871 63.941 63.200 -0.216 0.000 0.906 84 S HN 0.914 nan 8.310 nan 0.000 0.528 85 G N 0.994 109.697 108.800 -0.162 0.000 2.462 85 G HA2 -0.187 3.765 3.960 -0.012 0.000 0.220 85 G HA3 -0.187 3.765 3.960 -0.012 0.000 0.220 85 G C 1.221 176.016 174.900 -0.174 0.000 1.121 85 G CA 0.818 45.839 45.100 -0.131 0.000 0.758 85 G HN 0.736 nan 8.290 nan 0.000 0.559 86 Q N -0.892 118.702 119.800 -0.345 0.000 2.083 86 Q HA 0.092 4.424 4.340 -0.012 0.000 0.198 86 Q C 2.372 178.262 176.000 -0.182 0.000 0.969 86 Q CA 1.315 56.899 55.803 -0.364 0.000 0.838 86 Q CB -0.304 27.940 28.738 -0.822 0.000 0.900 86 Q HN 0.487 nan 8.270 nan 0.000 0.436 87 M N -0.015 119.474 119.600 -0.184 0.000 2.156 87 M HA -0.064 4.409 4.480 -0.012 0.000 0.264 87 M C 1.908 178.243 176.300 0.059 0.000 1.067 87 M CA 1.531 56.816 55.300 -0.024 0.000 1.131 87 M CB -0.055 32.538 32.600 -0.012 0.000 1.368 87 M HN -0.047 nan 8.290 nan 0.000 0.416 88 R N -0.435 120.061 120.500 -0.005 0.000 2.080 88 R HA -0.100 4.232 4.340 -0.012 0.000 0.236 88 R C 1.906 178.221 176.300 0.026 0.000 1.137 88 R CA 2.592 58.694 56.100 0.003 0.000 0.943 88 R CB -1.228 29.053 30.300 -0.031 0.000 0.846 88 R HN 0.473 nan 8.270 nan 0.000 0.431 89 T N 0.612 115.175 114.554 0.014 0.000 2.635 89 T HA -0.204 4.139 4.350 -0.012 0.000 0.267 89 T C 1.499 176.241 174.700 0.069 0.000 1.040 89 T CA 1.721 63.834 62.100 0.022 0.000 1.156 89 T CB -0.555 68.314 68.868 0.003 0.000 0.863 89 T HN 0.299 nan 8.240 nan 0.000 0.430 90 F N 1.406 121.336 119.950 -0.032 0.000 2.091 90 F HA -0.094 4.414 4.527 -0.032 0.000 0.299 90 F C 1.963 177.779 175.800 0.028 0.000 1.103 90 F CA 1.351 59.350 58.000 -0.002 0.000 1.228 90 F CB -0.320 38.681 39.000 0.002 0.000 0.984 90 F HN 0.062 nan 8.300 nan 0.000 0.477 91 L N -0.352 120.999 121.223 0.214 0.000 2.217 91 L HA -0.141 4.191 4.340 -0.012 0.000 0.211 91 L C 1.559 178.450 176.870 0.035 0.000 1.107 91 L CA 0.786 55.709 54.840 0.139 0.000 0.783 91 L CB -0.702 41.458 42.059 0.169 0.000 0.919 91 L HN 0.019 nan 8.230 nan 0.000 0.442 92 D N 0.050 120.449 120.400 -0.002 0.000 2.378 92 D HA -0.150 4.483 4.640 -0.012 0.000 0.222 92 D C 1.663 177.928 176.300 -0.058 0.000 0.980 92 D CA 0.892 54.869 54.000 -0.040 0.000 0.907 92 D CB 0.037 40.810 40.800 -0.045 0.000 0.899 92 D HN 0.429 nan 8.370 nan 0.000 0.527 93 Q N -0.757 118.982 119.800 -0.102 0.000 2.280 93 Q HA 0.058 4.390 4.340 -0.012 0.000 0.201 93 Q C 0.837 176.775 176.000 -0.103 0.000 0.890 93 Q CA 0.236 55.961 55.803 -0.130 0.000 0.947 93 Q CB 0.476 29.084 28.738 -0.217 0.000 1.081 93 Q HN 0.204 nan 8.270 nan 0.000 0.502 94 T N -4.018 110.524 114.554 -0.021 0.000 3.223 94 T HA 0.189 4.532 4.350 -0.012 0.000 0.259 94 T C 1.472 176.309 174.700 0.228 0.000 1.015 94 T CA 0.188 62.349 62.100 0.102 0.000 0.908 94 T CB 0.505 69.485 68.868 0.186 0.000 1.054 94 T HN 0.221 nan 8.240 nan 0.000 0.567 95 G N 1.477 110.350 108.800 0.121 0.000 2.432 95 G HA2 0.066 4.019 3.960 -0.012 0.000 0.219 95 G HA3 0.066 4.019 3.960 -0.012 0.000 0.219 95 G C 1.459 176.509 174.900 0.250 0.000 1.135 95 G CA 0.410 45.598 45.100 0.146 0.000 0.767 95 G HN 0.605 nan 8.290 nan 0.000 0.550 96 G N 0.997 109.897 108.800 0.168 0.000 2.418 96 G HA2 -0.138 3.814 3.960 -0.012 0.000 0.217 96 G HA3 -0.138 3.814 3.960 -0.012 0.000 0.217 96 G C 1.765 176.771 174.900 0.177 0.000 1.158 96 G CA 0.672 45.859 45.100 0.145 0.000 0.771 96 G HN 0.416 nan 8.290 nan 0.000 0.545 97 L N -1.309 120.044 121.223 0.217 0.000 2.093 97 L HA -0.011 4.322 4.340 -0.012 0.000 0.208 97 L C 2.600 179.660 176.870 0.318 0.000 1.085 97 L CA 1.126 56.104 54.840 0.230 0.000 0.755 97 L CB -0.431 41.754 42.059 0.210 0.000 0.904 97 L HN 0.453 nan 8.230 nan 0.000 0.435 98 W N 1.269 122.723 121.300 0.256 0.000 2.333 98 W HA -0.260 4.394 4.660 -0.010 0.000 0.316 98 W C 2.622 179.190 176.519 0.082 0.000 1.215 98 W CA 2.081 59.500 57.345 0.122 0.000 1.278 98 W CB -0.253 29.144 29.460 -0.105 0.000 1.154 98 W HN 0.096 nan 8.180 nan 0.000 0.486 99 A N 0.093 123.022 122.820 0.181 0.000 1.948 99 A HA -0.269 4.044 4.320 -0.012 0.000 0.220 99 A C 1.985 179.454 177.584 -0.192 0.000 1.177 99 A CA 2.784 54.778 52.037 -0.070 0.000 0.636 99 A CB -1.479 17.635 19.000 0.190 0.000 0.815 99 A HN 0.449 nan 8.150 nan 0.000 0.449 100 S N -2.013 113.641 115.700 -0.076 0.000 2.575 100 S HA 0.399 4.862 4.470 -0.012 0.000 0.215 100 S C 1.285 175.830 174.600 -0.092 0.000 0.966 100 S CA 0.910 59.067 58.200 -0.072 0.000 0.911 100 S CB -0.315 62.878 63.200 -0.011 0.000 0.780 100 S HN 1.950 nan 8.310 nan 0.000 0.514 101 G N 0.976 109.693 108.800 -0.138 0.000 2.198 101 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.260 101 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.260 101 G C 0.898 175.836 174.900 0.063 0.000 1.025 101 G CA 0.179 45.237 45.100 -0.071 0.000 0.769 101 G HN 1.092 nan 8.290 nan 0.000 0.507 102 A N -0.871 122.001 122.820 0.086 0.000 1.969 102 A HA 0.327 4.639 4.320 -0.012 0.000 0.218 102 A C 2.165 179.816 177.584 0.112 0.000 1.169 102 A CA 1.640 53.730 52.037 0.089 0.000 0.635 102 A CB -0.099 18.952 19.000 0.085 0.000 0.810 102 A HN 0.870 nan 8.150 nan 0.000 0.445 103 L N -2.121 119.197 121.223 0.158 0.000 2.693 103 L HA 0.210 4.543 4.340 -0.012 0.000 0.235 103 L C 0.370 177.330 176.870 0.150 0.000 1.127 103 L CA -0.503 54.414 54.840 0.129 0.000 0.914 103 L CB -0.126 41.964 42.059 0.052 0.000 1.193 103 L HN 0.431 nan 8.230 nan 0.000 0.502 104 Y N 1.089 121.429 120.300 0.067 0.000 2.620 104 Y HA 0.220 4.762 4.550 -0.013 0.000 0.330 104 Y C 1.514 177.433 175.900 0.031 0.000 1.186 104 Y CA 1.171 59.298 58.100 0.045 0.000 1.467 104 Y CB 0.816 39.274 38.460 -0.003 0.000 1.262 104 Y HN 0.259 nan 8.280 nan 0.000 0.550 105 G N 3.683 112.381 108.800 -0.171 0.000 2.212 105 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.266 105 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.266 105 G C 0.317 175.214 174.900 -0.004 0.000 0.978 105 G CA 0.374 45.458 45.100 -0.028 0.000 0.632 105 G HN 0.580 nan 8.290 nan 0.000 0.537 106 K N -0.105 120.304 120.400 0.015 0.000 2.168 106 K HA 0.607 4.919 4.320 -0.012 0.000 0.258 106 K C 0.752 177.362 176.600 0.016 0.000 1.010 106 K CA -0.603 55.705 56.287 0.034 0.000 0.929 106 K CB 0.798 33.340 32.500 0.070 0.000 0.998 106 K HN 0.199 nan 8.250 nan 0.000 0.479 107 L N 1.686 122.920 121.223 0.017 0.000 2.371 107 L HA 0.360 4.693 4.340 -0.012 0.000 0.272 107 L C 0.012 176.919 176.870 0.062 0.000 1.124 107 L CA -0.318 54.523 54.840 0.002 0.000 0.816 107 L CB 1.136 43.175 42.059 -0.033 0.000 1.129 107 L HN 0.686 nan 8.230 nan 0.000 0.448 108 A N 2.467 125.335 122.820 0.080 0.000 2.454 108 A HA 0.835 5.148 4.320 -0.012 0.000 0.302 108 A C -0.768 176.936 177.584 0.201 0.000 1.079 108 A CA -0.429 51.746 52.037 0.230 0.000 0.731 108 A CB 2.128 21.302 19.000 0.291 0.000 1.299 108 A HN 0.535 nan 8.150 nan 0.000 0.413 109 S N -0.473 115.432 115.700 0.341 0.000 2.570 109 S HA 0.721 5.183 4.470 -0.012 0.000 0.270 109 S C -1.676 173.226 174.600 0.502 0.000 1.149 109 S CA -0.325 58.091 58.200 0.360 0.000 0.837 109 S CB 1.633 64.978 63.200 0.241 0.000 1.124 109 S HN 1.215 nan 8.310 nan 0.000 0.465 110 V N 3.773 123.998 119.914 0.518 0.000 2.841 110 V HA 0.737 4.849 4.120 -0.012 0.000 0.310 110 V C -1.036 175.308 176.094 0.417 0.000 1.090 110 V CA -0.739 61.815 62.300 0.423 0.000 0.930 110 V CB 1.406 33.412 31.823 0.305 0.000 1.014 110 V HN 0.818 nan 8.190 nan 0.000 0.425 111 F N 1.378 121.442 119.950 0.190 0.000 2.603 111 F HA 0.952 5.474 4.527 -0.008 0.000 0.317 111 F C -0.182 175.686 175.800 0.113 0.000 1.066 111 F CA -0.663 57.420 58.000 0.138 0.000 0.941 111 F CB 2.042 41.113 39.000 0.118 0.000 1.291 111 F HN 0.479 nan 8.300 nan 0.000 0.472 112 S N 0.320 116.117 115.700 0.160 0.000 2.794 112 S HA 0.814 5.277 4.470 -0.012 0.000 0.299 112 S C -1.519 173.147 174.600 0.110 0.000 1.179 112 S CA -0.366 57.862 58.200 0.047 0.000 0.838 112 S CB 1.714 64.923 63.200 0.016 0.000 1.206 112 S HN 1.082 nan 8.310 nan 0.000 0.523 113 S N -0.038 115.698 115.700 0.060 0.000 2.550 113 S HA 0.742 5.205 4.470 -0.012 0.000 0.270 113 S C -1.405 173.191 174.600 -0.007 0.000 1.145 113 S CA -0.178 58.048 58.200 0.044 0.000 0.852 113 S CB 1.719 64.959 63.200 0.066 0.000 1.119 113 S HN 0.934 nan 8.310 nan 0.000 0.465 114 T N 1.459 115.988 114.554 -0.042 0.000 2.885 114 T HA 0.550 4.893 4.350 -0.012 0.000 0.322 114 T C 1.091 175.740 174.700 -0.086 0.000 1.387 114 T CA 0.197 62.265 62.100 -0.053 0.000 1.041 114 T CB 0.875 69.730 68.868 -0.022 0.000 1.287 114 T HN 0.852 nan 8.240 nan 0.000 0.491 115 G N 0.986 109.736 108.800 -0.084 0.000 2.402 115 G HA2 0.031 3.983 3.960 -0.012 0.000 0.216 115 G HA3 0.031 3.983 3.960 -0.012 0.000 0.216 115 G C 1.164 176.029 174.900 -0.059 0.000 1.162 115 G CA 1.725 46.770 45.100 -0.091 0.000 0.777 115 G HN 1.176 nan 8.290 nan 0.000 0.539 116 T N -5.071 109.463 114.554 -0.032 0.000 3.186 116 T HA 0.475 4.817 4.350 -0.012 0.000 0.292 116 T C 1.478 176.175 174.700 -0.006 0.000 0.915 116 T CA 0.924 63.015 62.100 -0.016 0.000 0.902 116 T CB 0.719 69.585 68.868 -0.004 0.000 1.192 116 T HN 1.498 nan 8.240 nan 0.000 0.563 117 G N 1.306 110.102 108.800 -0.006 0.000 2.611 117 G HA2 -0.040 3.912 3.960 -0.012 0.000 0.208 117 G HA3 -0.040 3.912 3.960 -0.012 0.000 0.208 117 G C 0.649 175.558 174.900 0.014 0.000 1.201 117 G CA -0.149 44.954 45.100 0.005 0.000 0.739 117 G HN 1.199 nan 8.290 nan 0.000 0.528 118 G N 0.185 108.997 108.800 0.019 0.000 2.299 118 G HA2 0.509 4.461 3.960 -0.012 0.000 0.256 118 G HA3 0.509 4.461 3.960 -0.012 0.000 0.256 118 G C 1.446 176.365 174.900 0.033 0.000 1.259 118 G CA 1.917 47.035 45.100 0.029 0.000 0.943 118 G HN 2.142 nan 8.290 nan 0.000 0.479 119 G N 1.926 110.745 108.800 0.031 0.000 2.238 119 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.217 119 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.217 119 G C 1.259 176.164 174.900 0.009 0.000 0.996 119 G CA 0.826 45.941 45.100 0.025 0.000 0.632 119 G HN 0.973 nan 8.290 nan 0.000 0.503 120 Q N 0.316 120.125 119.800 0.016 0.000 2.124 120 Q HA 0.035 4.368 4.340 -0.012 0.000 0.202 120 Q C 1.944 177.956 176.000 0.020 0.000 0.977 120 Q CA 1.643 57.456 55.803 0.016 0.000 0.850 120 Q CB -0.368 28.389 28.738 0.031 0.000 0.901 120 Q HN 0.650 nan 8.270 nan 0.000 0.429 121 E N 0.764 120.992 120.200 0.047 0.000 2.072 121 E HA -0.141 4.202 4.350 -0.012 0.000 0.190 121 E C 2.301 178.836 176.600 -0.109 0.000 0.982 121 E CA 0.913 57.361 56.400 0.079 0.000 0.803 121 E CB 0.053 29.869 29.700 0.194 0.000 0.755 121 E HN 0.383 nan 8.360 nan 0.000 0.453 122 Q N 0.273 120.022 119.800 -0.085 0.000 2.124 122 Q HA -0.102 4.231 4.340 -0.012 0.000 0.202 122 Q C 2.290 178.210 176.000 -0.133 0.000 0.977 122 Q CA 1.332 57.065 55.803 -0.118 0.000 0.850 122 Q CB -0.574 28.131 28.738 -0.056 0.000 0.901 122 Q HN 0.270 nan 8.270 nan 0.000 0.429 123 T N 1.806 116.302 114.554 -0.097 0.000 2.684 123 T HA -0.112 4.231 4.350 -0.012 0.000 0.267 123 T C 2.073 176.672 174.700 -0.167 0.000 1.036 123 T CA 1.150 63.192 62.100 -0.097 0.000 1.148 123 T CB -0.221 68.611 68.868 -0.060 0.000 0.863 123 T HN 0.183 nan 8.240 nan 0.000 0.436 124 I N 1.521 121.958 120.570 -0.221 0.000 2.163 124 I HA -0.174 3.988 4.170 -0.012 0.000 0.240 124 I C 3.000 178.696 176.117 -0.700 0.000 1.081 124 I CA 1.631 62.707 61.300 -0.373 0.000 1.353 124 I CB -0.705 37.102 38.000 -0.321 0.000 1.054 124 I HN 0.395 nan 8.210 nan 0.000 0.407 125 T N -1.706 112.388 114.554 -0.766 0.000 2.867 125 T HA -0.138 4.205 4.350 -0.012 0.000 0.268 125 T C 1.905 176.451 174.700 -0.256 0.000 1.057 125 T CA 1.322 62.971 62.100 -0.751 0.000 1.136 125 T CB -0.657 67.816 68.868 -0.659 0.000 0.874 125 T HN 0.441 nan 8.240 nan 0.000 0.466 126 S N 0.670 116.253 115.700 -0.194 0.000 2.481 126 S HA -0.044 4.418 4.470 -0.012 0.000 0.231 126 S C 1.992 176.560 174.600 -0.053 0.000 0.996 126 S CA 0.913 59.064 58.200 -0.083 0.000 0.942 126 S CB -1.000 62.156 63.200 -0.073 0.000 0.768 126 S HN 0.545 nan 8.310 nan 0.000 0.520 127 T N 0.832 115.332 114.554 -0.091 0.000 2.851 127 T HA 0.006 4.348 4.350 -0.012 0.000 0.262 127 T C 1.247 175.985 174.700 0.063 0.000 1.043 127 T CA 0.886 62.949 62.100 -0.062 0.000 1.140 127 T CB -0.369 68.441 68.868 -0.098 0.000 0.872 127 T HN 0.476 nan 8.240 nan 0.000 0.446 128 W N 2.239 123.496 121.300 -0.070 0.000 2.305 128 W HA -0.154 4.498 4.660 -0.013 0.000 0.308 128 W C 2.585 179.095 176.519 -0.016 0.000 1.226 128 W CA 0.881 58.199 57.345 -0.044 0.000 1.253 128 W CB -1.833 27.611 29.460 -0.027 0.000 1.146 128 W HN 0.270 nan 8.180 nan 0.000 0.507 129 T N -0.097 114.604 114.554 0.244 0.000 2.592 129 T HA -0.278 4.065 4.350 -0.012 0.000 0.267 129 T C 1.677 176.522 174.700 0.242 0.000 1.060 129 T CA 3.039 65.259 62.100 0.200 0.000 1.167 129 T CB -0.996 67.951 68.868 0.132 0.000 0.863 129 T HN 0.087 nan 8.240 nan 0.000 0.431 130 T N 2.093 116.717 114.554 0.116 0.000 2.720 130 T HA -0.045 4.298 4.350 -0.012 0.000 0.268 130 T C 1.872 176.680 174.700 0.181 0.000 1.037 130 T CA 0.785 62.935 62.100 0.084 0.000 1.144 130 T CB -0.386 68.478 68.868 -0.006 0.000 0.864 130 T HN 0.059 nan 8.240 nan 0.000 0.444 131 L N 1.238 122.521 121.223 0.099 0.000 2.046 131 L HA 0.063 4.396 4.340 -0.012 0.000 0.208 131 L C 2.819 179.774 176.870 0.141 0.000 1.077 131 L CA 1.436 56.334 54.840 0.096 0.000 0.747 131 L CB -1.592 40.472 42.059 0.008 0.000 0.896 131 L HN 0.238 nan 8.230 nan 0.000 0.432 132 A N -1.684 121.207 122.820 0.118 0.000 1.969 132 A HA -0.205 4.108 4.320 -0.012 0.000 0.218 132 A C 2.192 179.818 177.584 0.070 0.000 1.169 132 A CA 1.179 53.246 52.037 0.050 0.000 0.635 132 A CB -0.758 18.255 19.000 0.022 0.000 0.810 132 A HN 0.511 nan 8.150 nan 0.000 0.445 133 H N -1.437 117.684 119.070 0.086 0.000 2.421 133 H HA -0.105 4.446 4.556 -0.009 0.000 0.298 133 H C 1.354 176.819 175.328 0.228 0.000 1.087 133 H CA 1.532 57.650 56.048 0.117 0.000 1.330 133 H CB -0.063 29.695 29.762 -0.007 0.000 1.388 133 H HN 0.597 nan 8.280 nan 0.000 0.526 134 H N -0.270 118.997 119.070 0.329 0.000 2.556 134 H HA 0.018 4.565 4.556 -0.015 0.000 0.268 134 H C 1.337 176.711 175.328 0.077 0.000 0.996 134 H CA 0.785 56.999 56.048 0.278 0.000 1.157 134 H CB 0.290 30.188 29.762 0.226 0.000 1.355 134 H HN 0.579 nan 8.280 nan 0.000 0.597 135 G N 1.184 110.003 108.800 0.033 0.000 2.160 135 G HA2 -0.295 3.657 3.960 -0.012 0.000 0.251 135 G HA3 -0.295 3.657 3.960 -0.012 0.000 0.251 135 G C 0.335 174.969 174.900 -0.443 0.000 1.008 135 G CA 0.266 45.112 45.100 -0.424 0.000 0.724 135 G HN 0.248 nan 8.290 nan 0.000 0.514 136 M N 0.123 119.641 119.600 -0.136 0.000 2.242 136 M HA 0.379 4.851 4.480 -0.012 0.000 0.344 136 M C 0.787 177.010 176.300 -0.129 0.000 1.140 136 M CA -0.278 54.970 55.300 -0.088 0.000 1.160 136 M CB 1.297 33.921 32.600 0.039 0.000 1.491 136 M HN -0.079 nan 8.290 nan 0.000 0.459 137 V N 4.569 124.413 119.914 -0.116 0.000 2.488 137 V HA 0.265 4.377 4.120 -0.012 0.000 0.277 137 V C 0.065 176.077 176.094 -0.136 0.000 1.046 137 V CA -0.205 62.018 62.300 -0.128 0.000 0.986 137 V CB 0.535 32.298 31.823 -0.100 0.000 0.989 137 V HN 0.612 nan 8.190 nan 0.000 0.475 138 I N 5.176 125.614 120.570 -0.219 0.000 2.359 138 I HA 0.396 4.558 4.170 -0.012 0.000 0.294 138 I C -0.437 175.506 176.117 -0.289 0.000 0.987 138 I CA -0.544 60.557 61.300 -0.331 0.000 1.225 138 I CB 1.879 39.465 38.000 -0.691 0.000 1.366 138 I HN 0.286 nan 8.210 nan 0.000 0.466 139 V N 8.188 128.005 119.914 -0.161 0.000 2.326 139 V HA 0.368 4.481 4.120 -0.012 0.000 0.281 139 V C -2.109 174.073 176.094 0.146 0.000 1.015 139 V CA -1.455 60.821 62.300 -0.041 0.000 0.823 139 V CB 0.944 32.704 31.823 -0.105 0.000 1.009 139 V HN 0.578 nan 8.190 nan 0.000 0.436 140 P HA 0.476 nan 4.420 nan 0.000 0.281 140 P C 0.685 178.244 177.300 0.432 0.000 1.281 140 P CA -0.558 62.811 63.100 0.449 0.000 0.811 140 P CB 1.545 33.535 31.700 0.482 0.000 1.154 141 I N -4.751 116.059 120.570 0.399 0.000 4.070 141 I HA 0.354 4.516 4.170 -0.012 0.000 0.328 141 I C 1.047 177.309 176.117 0.242 0.000 1.298 141 I CA 0.102 61.632 61.300 0.382 0.000 1.173 141 I CB -0.493 37.744 38.000 0.394 0.000 1.051 141 I HN 0.510 nan 8.210 nan 0.000 0.409 142 G N 3.271 112.183 108.800 0.187 0.000 2.566 142 G HA2 -0.387 3.566 3.960 -0.012 0.000 0.280 142 G HA3 -0.387 3.566 3.960 -0.012 0.000 0.280 142 G C 0.554 175.537 174.900 0.138 0.000 1.225 142 G CA 0.622 45.785 45.100 0.104 0.000 0.966 142 G HN 0.737 nan 8.290 nan 0.000 0.560 143 Y N 0.244 120.518 120.300 -0.044 0.000 2.553 143 Y HA 0.471 5.014 4.550 -0.013 0.000 0.303 143 Y C 2.419 178.243 175.900 -0.126 0.000 1.194 143 Y CA 0.691 58.746 58.100 -0.076 0.000 1.305 143 Y CB -0.605 37.818 38.460 -0.061 0.000 1.045 143 Y HN 0.742 nan 8.280 nan 0.000 0.514 144 A N 1.819 124.701 122.820 0.103 0.000 1.969 144 A HA -0.077 4.236 4.320 -0.012 0.000 0.218 144 A C 2.416 179.914 177.584 -0.144 0.000 1.169 144 A CA 1.350 53.252 52.037 -0.224 0.000 0.635 144 A CB -1.017 17.666 19.000 -0.529 0.000 0.810 144 A HN 0.673 nan 8.150 nan 0.000 0.445 145 A N -0.279 122.521 122.820 -0.032 0.000 2.159 145 A HA -0.163 4.150 4.320 -0.012 0.000 0.222 145 A C 1.452 179.004 177.584 -0.053 0.000 1.163 145 A CA 1.710 53.731 52.037 -0.026 0.000 0.664 145 A CB -0.574 18.413 19.000 -0.022 0.000 0.803 145 A HN 0.839 nan 8.150 nan 0.000 0.470 157 G N -0.226 108.566 108.800 -0.013 0.000 2.543 157 G HA2 0.788 4.741 3.960 -0.012 0.000 0.267 157 G HA3 0.788 4.741 3.960 -0.012 0.000 0.267 157 G C -0.387 174.488 174.900 -0.042 0.000 1.406 157 G CA -0.078 45.016 45.100 -0.011 0.000 1.048 157 G HN 0.947 nan 8.290 nan 0.000 0.548 158 T N -0.621 113.896 114.554 -0.063 0.000 2.956 158 T HA 0.519 4.861 4.350 -0.012 0.000 0.312 158 T C -2.068 172.490 174.700 -0.236 0.000 1.151 158 T CA -1.202 60.783 62.100 -0.192 0.000 1.024 158 T CB 2.232 70.998 68.868 -0.171 0.000 1.140 158 T HN 0.203 nan 8.240 nan 0.000 0.473 159 P HA 0.008 nan 4.420 nan 0.000 0.234 159 P C 0.431 177.697 177.300 -0.058 0.000 1.167 159 P CA 0.733 63.696 63.100 -0.229 0.000 0.763 159 P CB -0.061 31.501 31.700 -0.230 0.000 0.835 160 Y N 0.140 120.548 120.300 0.180 0.000 2.448 160 Y HA 0.414 4.957 4.550 -0.013 0.000 0.289 160 Y C 1.810 177.897 175.900 0.312 0.000 1.114 160 Y CA 0.381 58.625 58.100 0.239 0.000 1.235 160 Y CB -0.472 37.876 38.460 -0.187 0.000 1.045 160 Y HN -0.003 nan 8.280 nan 0.000 0.554 161 G N -1.231 107.752 108.800 0.305 0.000 2.322 161 G HA2 0.508 4.461 3.960 -0.012 0.000 0.295 161 G HA3 0.508 4.461 3.960 -0.012 0.000 0.295 161 G C -1.573 173.470 174.900 0.239 0.000 1.369 161 G CA -0.628 44.663 45.100 0.319 0.000 0.821 161 G HN 0.224 nan 8.290 nan 0.000 0.536 162 A N -0.246 122.733 122.820 0.265 0.000 2.407 162 A HA 0.790 5.103 4.320 -0.012 0.000 0.248 162 A C 0.815 178.529 177.584 0.216 0.000 1.082 162 A CA 0.967 53.126 52.037 0.202 0.000 0.785 162 A CB 0.087 19.183 19.000 0.159 0.000 1.020 162 A HN 2.084 nan 8.150 nan 0.000 0.489 163 T N -1.322 113.319 114.554 0.145 0.000 2.883 163 T HA 0.731 5.074 4.350 -0.012 0.000 0.296 163 T C -0.387 174.374 174.700 0.101 0.000 1.117 163 T CA -0.361 61.818 62.100 0.131 0.000 1.006 163 T CB 1.772 70.691 68.868 0.084 0.000 1.191 163 T HN 0.954 nan 8.240 nan 0.000 0.508 164 T N 0.846 115.457 114.554 0.095 0.000 2.900 164 T HA 0.605 4.947 4.350 -0.012 0.000 0.295 164 T C -1.140 173.579 174.700 0.031 0.000 1.044 164 T CA -0.951 61.191 62.100 0.070 0.000 0.995 164 T CB 0.778 69.708 68.868 0.103 0.000 1.072 164 T HN 0.610 nan 8.240 nan 0.000 0.473 165 I N 4.262 124.841 120.570 0.015 0.000 2.304 165 I HA 0.363 4.525 4.170 -0.012 0.000 0.291 165 I C 1.311 177.398 176.117 -0.049 0.000 1.018 165 I CA -0.510 60.779 61.300 -0.019 0.000 1.260 165 I CB 0.600 38.595 38.000 -0.008 0.000 1.390 165 I HN 0.871 nan 8.210 nan 0.000 0.475 166 A N 4.759 127.488 122.820 -0.152 0.000 2.218 166 A HA 0.468 4.781 4.320 -0.012 0.000 0.209 166 A C 1.174 178.681 177.584 -0.127 0.000 1.168 166 A CA 0.441 52.303 52.037 -0.292 0.000 0.804 166 A CB -0.465 18.080 19.000 -0.758 0.000 0.834 166 A HN 1.097 nan 8.150 nan 0.000 0.482 167 G N -2.156 106.597 108.800 -0.078 0.000 2.757 167 G HA2 0.126 4.078 3.960 -0.012 0.000 0.686 167 G HA3 0.126 4.078 3.960 -0.012 0.000 0.686 167 G C 0.939 175.799 174.900 -0.068 0.000 1.452 167 G CA -0.305 44.765 45.100 -0.051 0.000 0.922 167 G HN 1.159 nan 8.290 nan 0.000 0.588 168 G N 0.141 108.912 108.800 -0.047 0.000 2.442 168 G HA2 -0.093 3.859 3.960 -0.012 0.000 0.219 168 G HA3 -0.093 3.859 3.960 -0.012 0.000 0.219 168 G C 1.296 176.159 174.900 -0.061 0.000 1.141 168 G CA 1.856 46.928 45.100 -0.045 0.000 0.763 168 G HN 1.290 nan 8.290 nan 0.000 0.554 169 D N -0.895 119.468 120.400 -0.062 0.000 2.349 169 D HA 0.197 4.830 4.640 -0.012 0.000 0.214 169 D C 1.656 177.890 176.300 -0.110 0.000 1.063 169 D CA 0.692 54.644 54.000 -0.079 0.000 0.847 169 D CB -0.361 40.404 40.800 -0.058 0.000 0.933 169 D HN 0.534 nan 8.370 nan 0.000 0.513 170 G N 0.972 109.714 108.800 -0.097 0.000 2.157 170 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.248 170 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.248 170 G C 1.148 176.075 174.900 0.045 0.000 0.979 170 G CA 0.856 45.907 45.100 -0.082 0.000 0.650 170 G HN 0.574 nan 8.290 nan 0.000 0.529 171 S N -0.669 115.037 115.700 0.010 0.000 2.406 171 S HA 0.128 4.590 4.470 -0.012 0.000 0.228 171 S C 1.300 175.939 174.600 0.064 0.000 1.020 171 S CA 1.026 59.240 58.200 0.022 0.000 0.965 171 S CB 0.140 63.337 63.200 -0.005 0.000 0.798 171 S HN 0.740 nan 8.310 nan 0.000 0.488 172 R N 1.501 122.052 120.500 0.084 0.000 2.594 172 R HA 0.185 4.518 4.340 -0.012 0.000 0.272 172 R C -0.390 176.019 176.300 0.181 0.000 1.074 172 R CA 0.034 56.188 56.100 0.090 0.000 1.105 172 R CB 0.317 30.647 30.300 0.051 0.000 1.008 172 R HN 0.362 nan 8.270 nan 0.000 0.472 173 Q N 2.851 122.713 119.800 0.102 0.000 2.351 173 Q HA 0.398 4.731 4.340 -0.012 0.000 0.273 173 Q C -2.298 173.754 176.000 0.087 0.000 1.077 173 Q CA -2.185 53.667 55.803 0.082 0.000 0.843 173 Q CB 1.700 30.440 28.738 0.004 0.000 1.367 173 Q HN 0.537 nan 8.270 nan 0.000 0.449 174 P HA -0.054 nan 4.420 nan 0.000 0.264 174 P C -0.306 177.013 177.300 0.032 0.000 1.183 174 P CA 0.395 63.535 63.100 0.067 0.000 0.763 174 P CB 0.489 32.220 31.700 0.053 0.000 0.807 175 S N 2.057 117.773 115.700 0.026 0.000 2.645 175 S HA 0.093 4.555 4.470 -0.012 0.000 0.266 175 S C 1.229 175.831 174.600 0.004 0.000 1.258 175 S CA -0.470 57.737 58.200 0.012 0.000 0.990 175 S CB 0.881 64.087 63.200 0.010 0.000 0.967 175 S HN 0.475 nan 8.310 nan 0.000 0.556 176 Q N 0.655 120.453 119.800 -0.003 0.000 2.077 176 Q HA -0.217 4.115 4.340 -0.012 0.000 0.206 176 Q C 1.629 177.625 176.000 -0.007 0.000 0.989 176 Q CA 2.392 58.191 55.803 -0.007 0.000 0.853 176 Q CB -0.553 28.179 28.738 -0.009 0.000 0.907 176 Q HN 0.884 nan 8.270 nan 0.000 0.418 177 E N 0.391 120.586 120.200 -0.007 0.000 2.072 177 E HA -0.134 4.209 4.350 -0.012 0.000 0.191 177 E C 1.973 178.571 176.600 -0.003 0.000 0.985 177 E CA 1.282 57.676 56.400 -0.011 0.000 0.801 177 E CB -0.054 29.637 29.700 -0.016 0.000 0.750 177 E HN 0.454 nan 8.360 nan 0.000 0.452 178 E N 0.267 120.470 120.200 0.005 0.000 2.047 178 E HA -0.108 4.234 4.350 -0.012 0.000 0.191 178 E C 2.045 178.652 176.600 0.012 0.000 0.987 178 E CA 0.723 57.133 56.400 0.017 0.000 0.799 178 E CB -0.088 29.630 29.700 0.029 0.000 0.752 178 E HN 0.201 nan 8.360 nan 0.000 0.449 179 L N 0.528 121.752 121.223 0.001 0.000 2.131 179 L HA -0.168 4.164 4.340 -0.012 0.000 0.210 179 L C 2.645 179.508 176.870 -0.011 0.000 1.092 179 L CA 0.698 55.529 54.840 -0.016 0.000 0.759 179 L CB -0.369 41.676 42.059 -0.023 0.000 0.903 179 L HN 0.125 nan 8.230 nan 0.000 0.435 180 S N 0.333 116.033 115.700 0.000 0.000 2.368 180 S HA -0.136 4.326 4.470 -0.012 0.000 0.225 180 S C 1.978 176.607 174.600 0.049 0.000 1.030 180 S CA 1.085 59.294 58.200 0.014 0.000 0.999 180 S CB -0.189 63.013 63.200 0.003 0.000 0.844 180 S HN 0.290 nan 8.310 nan 0.000 0.459 181 I N 1.709 122.303 120.570 0.040 0.000 2.208 181 I HA -0.204 3.959 4.170 -0.012 0.000 0.245 181 I C 2.767 178.958 176.117 0.123 0.000 1.097 181 I CA 1.188 62.540 61.300 0.087 0.000 1.363 181 I CB -0.538 37.492 38.000 0.050 0.000 1.051 181 I HN 0.359 nan 8.210 nan 0.000 0.413 182 A N 0.893 123.734 122.820 0.035 0.000 1.908 182 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 182 A C 2.426 179.971 177.584 -0.065 0.000 1.181 182 A CA 1.542 53.544 52.037 -0.058 0.000 0.627 182 A CB -0.552 18.356 19.000 -0.155 0.000 0.818 182 A HN 0.335 nan 8.150 nan 0.000 0.445 183 R N -2.211 118.277 120.500 -0.021 0.000 2.075 183 R HA -0.137 4.195 4.340 -0.012 0.000 0.232 183 R C 2.172 178.490 176.300 0.029 0.000 1.126 183 R CA 1.543 57.634 56.100 -0.016 0.000 0.963 183 R CB -0.644 29.657 30.300 0.001 0.000 0.858 183 R HN 0.700 nan 8.270 nan 0.000 0.435 184 Y N 2.228 122.526 120.300 -0.003 0.000 2.114 184 Y HA -0.360 4.183 4.550 -0.013 0.000 0.282 184 Y C 2.628 178.581 175.900 0.088 0.000 1.165 184 Y CA 2.180 60.299 58.100 0.032 0.000 1.148 184 Y CB -0.386 38.085 38.460 0.018 0.000 0.972 184 Y HN 0.085 nan 8.280 nan 0.000 0.504 185 Q N -0.334 119.490 119.800 0.040 0.000 2.061 185 Q HA -0.141 4.191 4.340 -0.012 0.000 0.204 185 Q C 2.452 178.420 176.000 -0.054 0.000 0.984 185 Q CA 1.915 57.736 55.803 0.030 0.000 0.846 185 Q CB -0.727 28.096 28.738 0.142 0.000 0.902 185 Q HN 0.622 nan 8.270 nan 0.000 0.421 186 G N 0.469 109.220 108.800 -0.081 0.000 2.418 186 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.217 186 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.217 186 G C 1.227 176.072 174.900 -0.091 0.000 1.158 186 G CA 0.890 45.936 45.100 -0.089 0.000 0.771 186 G HN 0.543 nan 8.290 nan 0.000 0.545 187 E N -0.910 119.225 120.200 -0.109 0.000 2.072 187 E HA -0.167 4.176 4.350 -0.012 0.000 0.191 187 E C 2.093 178.640 176.600 -0.089 0.000 0.985 187 E CA 0.623 56.968 56.400 -0.093 0.000 0.801 187 E CB -0.276 29.375 29.700 -0.082 0.000 0.750 187 E HN 0.422 nan 8.360 nan 0.000 0.452 188 Y N 1.143 121.219 120.300 -0.374 0.000 2.097 188 Y HA -0.231 4.312 4.550 -0.012 0.000 0.282 188 Y C 2.077 177.884 175.900 -0.156 0.000 1.152 188 Y CA 1.448 59.344 58.100 -0.340 0.000 1.136 188 Y CB -0.697 37.409 38.460 -0.590 0.000 0.975 188 Y HN -0.092 nan 8.280 nan 0.000 0.498 189 V N 0.507 120.251 119.914 -0.284 0.000 2.343 189 V HA -0.282 3.830 4.120 -0.012 0.000 0.247 189 V C 2.731 178.723 176.094 -0.170 0.000 1.051 189 V CA 1.784 63.910 62.300 -0.291 0.000 1.036 189 V CB -1.631 30.104 31.823 -0.147 0.000 0.654 189 V HN 0.537 nan 8.190 nan 0.000 0.451 190 A N 0.518 123.273 122.820 -0.107 0.000 1.933 190 A HA -0.070 4.242 4.320 -0.012 0.000 0.218 190 A C 2.416 179.969 177.584 -0.052 0.000 1.175 190 A CA 1.849 53.849 52.037 -0.062 0.000 0.628 190 A CB -1.160 17.814 19.000 -0.044 0.000 0.814 190 A HN 0.521 nan 8.150 nan 0.000 0.444 191 G N -0.149 108.620 108.800 -0.051 0.000 2.418 191 G HA2 -0.183 3.769 3.960 -0.012 0.000 0.217 191 G HA3 -0.183 3.769 3.960 -0.012 0.000 0.217 191 G C 1.556 176.436 174.900 -0.034 0.000 1.158 191 G CA 1.054 46.142 45.100 -0.018 0.000 0.771 191 G HN 0.429 nan 8.290 nan 0.000 0.545 192 L N 0.594 121.761 121.223 -0.094 0.000 2.083 192 L HA -0.034 4.298 4.340 -0.012 0.000 0.209 192 L C 3.387 180.217 176.870 -0.067 0.000 1.083 192 L CA 0.947 55.726 54.840 -0.102 0.000 0.752 192 L CB -0.285 41.645 42.059 -0.215 0.000 0.899 192 L HN 0.317 nan 8.230 nan 0.000 0.433 193 A N -0.665 122.117 122.820 -0.064 0.000 1.930 193 A HA -0.128 4.184 4.320 -0.012 0.000 0.217 193 A C 2.282 179.856 177.584 -0.017 0.000 1.175 193 A CA 1.608 53.625 52.037 -0.034 0.000 0.627 193 A CB -0.645 18.341 19.000 -0.023 0.000 0.815 193 A HN 0.203 nan 8.150 nan 0.000 0.443 194 V N -0.015 119.890 119.914 -0.016 0.000 2.379 194 V HA -0.211 3.901 4.120 -0.012 0.000 0.245 194 V C 2.372 178.464 176.094 -0.003 0.000 1.044 194 V CA 2.124 64.421 62.300 -0.006 0.000 1.036 194 V CB -0.611 31.210 31.823 -0.003 0.000 0.664 194 V HN 0.523 nan 8.190 nan 0.000 0.453 195 K N -0.143 120.254 120.400 -0.004 0.000 2.063 195 K HA -0.141 4.172 4.320 -0.012 0.000 0.208 195 K C 2.053 178.652 176.600 -0.001 0.000 1.048 195 K CA 1.430 57.717 56.287 0.001 0.000 0.928 195 K CB -0.223 32.279 32.500 0.004 0.000 0.713 195 K HN 0.359 nan 8.250 nan 0.000 0.442 196 L N 0.470 121.690 121.223 -0.006 0.000 2.162 196 L HA -0.073 4.260 4.340 -0.012 0.000 0.205 196 L C 1.523 178.393 176.870 0.001 0.000 1.086 196 L CA 0.812 55.650 54.840 -0.003 0.000 0.778 196 L CB -0.030 42.024 42.059 -0.007 0.000 0.928 196 L HN 0.220 nan 8.230 nan 0.000 0.446 197 N N -0.720 117.980 118.700 -0.000 0.000 2.197 197 N HA 0.150 4.882 4.740 -0.012 0.000 0.201 197 N C 0.761 176.271 175.510 0.000 0.000 1.148 197 N CA 0.848 53.898 53.050 0.001 0.000 0.883 197 N CB 1.382 39.870 38.487 0.003 0.000 1.012 197 N HN 0.278 nan 8.380 nan 0.000 0.507 198 G N 0.000 108.800 108.800 0.000 0.000 5.446 198 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 198 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 198 G CA 0.000 45.100 45.100 0.000 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925