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 1tmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DRNTRNVKAQ SQTDRVDLGT LRGYYNQSEA GSHTIQMMYG DATA SEQUENCE cDVGSDGRFL RGYRQDAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQWRAYL EGTcVEWLRR YLENG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.693 174.900 -0.344 0.000 0.946 1 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 2 S N -0.450 115.065 115.700 -0.310 0.000 2.634 2 S HA 0.739 5.211 4.470 0.003 0.000 0.261 2 S C -0.212 174.042 174.600 -0.576 0.000 1.271 2 S CA -0.086 57.947 58.200 -0.279 0.000 0.985 2 S CB 0.714 63.843 63.200 -0.118 0.000 0.968 2 S HN 0.689 nan 8.310 nan 0.000 0.568 3 H N -0.819 118.267 119.070 0.026 0.000 2.966 3 H HA 0.665 5.222 4.556 0.002 0.000 0.330 3 H C -0.948 174.427 175.328 0.078 0.000 1.292 3 H CA -0.736 55.342 56.048 0.051 0.000 1.127 3 H CB 1.639 31.423 29.762 0.037 0.000 1.863 3 H HN 0.653 nan 8.280 nan 0.000 0.543 4 S N 0.547 116.405 115.700 0.263 0.000 2.537 4 S HA 0.521 4.993 4.470 0.003 0.000 0.270 4 S C -1.160 173.610 174.600 0.283 0.000 1.142 4 S CA -0.972 57.372 58.200 0.240 0.000 0.870 4 S CB 1.740 65.086 63.200 0.242 0.000 1.112 4 S HN 0.646 nan 8.310 nan 0.000 0.466 5 M N 2.501 122.274 119.600 0.289 0.000 2.253 5 M HA 0.627 5.109 4.480 0.003 0.000 0.314 5 M C -1.358 175.133 176.300 0.318 0.000 1.019 5 M CA -0.305 55.213 55.300 0.363 0.000 0.932 5 M CB 1.400 34.257 32.600 0.429 0.000 1.606 5 M HN 0.884 nan 8.290 nan 0.000 0.430 6 R N 3.283 123.938 120.500 0.258 0.000 2.673 6 R HA 0.514 4.855 4.340 0.003 0.000 0.281 6 R C -2.040 174.153 176.300 -0.178 0.000 0.991 6 R CA -0.668 55.472 56.100 0.068 0.000 0.896 6 R CB 2.236 32.566 30.300 0.050 0.000 1.201 6 R HN 0.622 nan 8.270 nan 0.000 0.457 7 Y N 1.391 121.391 120.300 -0.500 0.000 2.393 7 Y HA 0.465 5.017 4.550 0.004 0.000 0.341 7 Y C -0.672 174.840 175.900 -0.647 0.000 0.988 7 Y CA -0.596 57.225 58.100 -0.465 0.000 1.078 7 Y CB 1.494 39.484 38.460 -0.784 0.000 1.203 7 Y HN 0.398 nan 8.280 nan 0.000 0.453 8 F N 3.436 123.494 119.950 0.181 0.000 2.460 8 F HA 0.435 4.964 4.527 0.003 0.000 0.341 8 F C -1.030 175.017 175.800 0.412 0.000 1.130 8 F CA -1.172 56.944 58.000 0.194 0.000 0.962 8 F CB 0.741 39.836 39.000 0.159 0.000 1.171 8 F HN 0.292 nan 8.300 nan 0.000 0.436 9 Y N 1.012 121.463 120.300 0.252 0.000 2.387 9 Y HA 0.673 5.225 4.550 0.003 0.000 0.336 9 Y C 0.182 176.151 175.900 0.115 0.000 1.067 9 Y CA -1.961 56.224 58.100 0.141 0.000 1.114 9 Y CB 2.162 40.822 38.460 0.334 0.000 1.208 9 Y HN 0.375 nan 8.280 nan 0.000 0.458 10 T N 1.643 116.257 114.554 0.100 0.000 3.011 10 T HA 0.420 4.772 4.350 0.003 0.000 0.303 10 T C -0.804 173.962 174.700 0.110 0.000 0.997 10 T CA -0.749 61.419 62.100 0.114 0.000 1.007 10 T CB 1.188 70.092 68.868 0.060 0.000 1.017 10 T HN 0.426 nan 8.240 nan 0.000 0.443 11 S N 2.121 117.959 115.700 0.230 0.000 2.519 11 S HA 0.664 5.136 4.470 0.003 0.000 0.309 11 S C -0.474 174.231 174.600 0.175 0.000 1.100 11 S CA -0.649 57.712 58.200 0.270 0.000 1.059 11 S CB 1.232 64.635 63.200 0.338 0.000 1.008 11 S HN 0.530 nan 8.310 nan 0.000 0.478 12 V N 3.744 123.739 119.914 0.135 0.000 2.407 12 V HA 0.460 4.581 4.120 0.003 0.000 0.291 12 V C 0.321 176.465 176.094 0.084 0.000 1.018 12 V CA -0.855 61.498 62.300 0.090 0.000 0.842 12 V CB 1.610 33.463 31.823 0.049 0.000 0.996 12 V HN 0.957 nan 8.190 nan 0.000 0.426 13 S N 5.121 120.873 115.700 0.086 0.000 2.603 13 S HA 0.610 5.082 4.470 0.003 0.000 0.268 13 S C 0.078 174.700 174.600 0.036 0.000 1.317 13 S CA -0.736 57.509 58.200 0.076 0.000 1.012 13 S CB 0.705 63.969 63.200 0.107 0.000 0.926 13 S HN 0.887 nan 8.310 nan 0.000 0.539 14 R N -0.377 120.143 120.500 0.033 0.000 2.818 14 R HA 0.353 4.695 4.340 0.003 0.000 0.258 14 R C -3.403 172.907 176.300 0.017 0.000 1.797 14 R CA -1.646 54.462 56.100 0.014 0.000 1.532 14 R CB -0.153 30.155 30.300 0.013 0.000 1.413 14 R HN 0.335 nan 8.270 nan 0.000 0.622 15 P HA -0.063 nan 4.420 nan 0.000 0.257 15 P C 0.924 178.232 177.300 0.013 0.000 1.162 15 P CA 1.923 65.035 63.100 0.021 0.000 0.762 15 P CB 0.581 32.294 31.700 0.023 0.000 0.753 16 G N 3.275 112.084 108.800 0.014 0.000 2.148 16 G HA2 -0.321 3.640 3.960 0.003 0.000 0.254 16 G HA3 -0.321 3.640 3.960 0.003 0.000 0.254 16 G C 0.633 175.537 174.900 0.008 0.000 0.981 16 G CA -0.089 45.017 45.100 0.010 0.000 0.670 16 G HN 0.588 nan 8.290 nan 0.000 0.528 17 R N -0.473 120.034 120.500 0.010 0.000 2.642 17 R HA 0.496 4.838 4.340 0.003 0.000 0.435 17 R C 1.066 177.374 176.300 0.013 0.000 1.046 17 R CA 0.449 56.555 56.100 0.009 0.000 1.103 17 R CB 0.658 30.962 30.300 0.006 0.000 1.425 17 R HN 1.516 nan 8.270 nan 0.000 0.586 18 G N 1.156 109.966 108.800 0.015 0.000 2.685 18 G HA2 -0.233 3.728 3.960 0.003 0.000 0.387 18 G HA3 -0.233 3.728 3.960 0.003 0.000 0.387 18 G C -0.707 174.209 174.900 0.026 0.000 1.324 18 G CA -0.937 44.174 45.100 0.019 0.000 0.878 18 G HN 0.265 nan 8.290 nan 0.000 0.527 19 E N 1.775 121.992 120.200 0.030 0.000 2.425 19 E HA 0.335 4.687 4.350 0.003 0.000 0.258 19 E C -1.718 174.915 176.600 0.054 0.000 1.151 19 E CA -0.525 55.897 56.400 0.038 0.000 0.958 19 E CB 0.349 30.070 29.700 0.035 0.000 0.968 19 E HN 0.479 nan 8.360 nan 0.000 0.451 20 P HA -0.037 nan 4.420 nan 0.000 0.268 20 P C -0.673 176.701 177.300 0.124 0.000 1.208 20 P CA -0.005 63.152 63.100 0.094 0.000 0.777 20 P CB 0.540 32.307 31.700 0.111 0.000 0.875 21 R N 1.875 122.447 120.500 0.121 0.000 2.340 21 R HA 0.394 4.736 4.340 0.003 0.000 0.300 21 R C -1.313 175.117 176.300 0.216 0.000 1.069 21 R CA -0.158 56.021 56.100 0.130 0.000 0.984 21 R CB -0.378 29.964 30.300 0.070 0.000 1.003 21 R HN 0.380 nan 8.270 nan 0.000 0.459 22 F N 6.154 126.155 119.950 0.086 0.000 2.493 22 F HA 0.571 5.100 4.527 0.003 0.000 0.329 22 F C -1.199 174.685 175.800 0.141 0.000 1.126 22 F CA -1.032 57.038 58.000 0.118 0.000 0.937 22 F CB 1.035 40.116 39.000 0.135 0.000 1.146 22 F HN 0.424 nan 8.300 nan 0.000 0.442 23 I N 5.439 125.643 120.570 -0.609 0.000 2.533 23 I HA 0.720 4.892 4.170 0.003 0.000 0.290 23 I C -0.928 174.838 176.117 -0.585 0.000 1.056 23 I CA -1.021 60.038 61.300 -0.402 0.000 1.057 23 I CB 1.999 39.904 38.000 -0.158 0.000 1.240 23 I HN 0.735 nan 8.210 nan 0.000 0.423 24 A N 5.973 128.619 122.820 -0.291 0.000 2.359 24 A HA 0.858 5.180 4.320 0.003 0.000 0.303 24 A C -0.892 176.776 177.584 0.139 0.000 1.066 24 A CA -0.579 51.418 52.037 -0.066 0.000 0.730 24 A CB 1.633 20.536 19.000 -0.162 0.000 1.211 24 A HN 0.547 nan 8.150 nan 0.000 0.439 25 V N -0.119 119.947 119.914 0.253 0.000 2.735 25 V HA 0.987 5.109 4.120 0.003 0.000 0.310 25 V C 0.229 176.384 176.094 0.102 0.000 1.061 25 V CA -0.241 62.130 62.300 0.117 0.000 0.913 25 V CB 1.494 33.361 31.823 0.073 0.000 1.005 25 V HN 1.408 nan 8.190 nan 0.000 0.428 26 G N 1.684 110.269 108.800 -0.359 0.000 2.452 26 G HA2 0.711 4.673 3.960 0.003 0.000 0.324 26 G HA3 0.711 4.673 3.960 0.003 0.000 0.324 26 G C -1.965 172.588 174.900 -0.578 0.000 1.214 26 G CA -0.634 43.940 45.100 -0.877 0.000 0.947 26 G HN 0.627 nan 8.290 nan 0.000 0.478 27 Y N 0.223 120.457 120.300 -0.111 0.000 2.499 27 Y HA 0.549 5.101 4.550 0.002 0.000 0.347 27 Y C -0.245 175.945 175.900 0.482 0.000 0.987 27 Y CA -0.789 57.473 58.100 0.270 0.000 1.044 27 Y CB 3.061 41.683 38.460 0.271 0.000 1.245 27 Y HN 0.359 nan 8.280 nan 0.000 0.461 28 V N 4.134 124.458 119.914 0.684 0.000 2.380 28 V HA 0.323 4.444 4.120 0.003 0.000 0.286 28 V C -0.550 175.788 176.094 0.407 0.000 1.015 28 V CA -0.643 61.941 62.300 0.472 0.000 0.834 28 V CB 0.665 32.690 31.823 0.336 0.000 1.009 28 V HN 1.003 nan 8.190 nan 0.000 0.428 29 D N 3.354 123.961 120.400 0.346 0.000 4.089 29 D HA -0.206 4.436 4.640 0.003 0.000 0.141 29 D C 0.552 177.031 176.300 0.298 0.000 0.858 29 D CA 1.659 55.828 54.000 0.281 0.000 1.094 29 D CB -0.432 40.523 40.800 0.259 0.000 0.550 29 D HN 0.635 nan 8.370 nan 0.000 0.562 30 D N 0.245 120.813 120.400 0.280 0.000 2.463 30 D HA 0.225 4.867 4.640 0.003 0.000 0.224 30 D C -0.514 176.012 176.300 0.375 0.000 1.174 30 D CA 0.391 54.564 54.000 0.289 0.000 0.829 30 D CB 0.304 41.208 40.800 0.173 0.000 0.993 30 D HN 0.059 nan 8.370 nan 0.000 0.497 31 T N 0.754 115.560 114.554 0.420 0.000 2.791 31 T HA 0.207 4.558 4.350 0.003 0.000 0.288 31 T C -0.057 174.776 174.700 0.221 0.000 0.999 31 T CA -0.577 61.714 62.100 0.318 0.000 0.952 31 T CB 2.372 71.467 68.868 0.379 0.000 0.938 31 T HN -0.064 nan 8.240 nan 0.000 0.444 32 Q N 2.770 122.474 119.800 -0.160 0.000 2.304 32 Q HA 0.296 4.638 4.340 0.003 0.000 0.260 32 Q C -0.181 175.684 176.000 -0.226 0.000 0.965 32 Q CA -0.295 55.168 55.803 -0.566 0.000 0.898 32 Q CB 0.341 28.628 28.738 -0.751 0.000 1.196 32 Q HN 0.837 nan 8.270 nan 0.000 0.402 33 F N 2.736 122.507 119.950 -0.299 0.000 2.752 33 F HA 0.312 4.840 4.527 0.002 0.000 0.310 33 F C -0.347 175.345 175.800 -0.180 0.000 1.097 33 F CA -0.405 57.377 58.000 -0.363 0.000 1.238 33 F CB 0.340 38.993 39.000 -0.579 0.000 1.061 33 F HN 0.186 nan 8.300 nan 0.000 0.591 34 V N 0.211 119.771 119.914 -0.590 0.000 3.206 34 V HA 0.878 5.000 4.120 0.003 0.000 0.305 34 V C -1.041 174.953 176.094 -0.167 0.000 1.257 34 V CA -1.313 60.863 62.300 -0.206 0.000 1.057 34 V CB 1.949 33.726 31.823 -0.078 0.000 1.075 34 V HN 0.548 nan 8.190 nan 0.000 0.443 35 R N 0.977 121.485 120.500 0.012 0.000 2.664 35 R HA 0.796 5.138 4.340 0.003 0.000 0.266 35 R C -2.252 174.133 176.300 0.140 0.000 1.046 35 R CA -0.609 55.510 56.100 0.030 0.000 0.885 35 R CB 1.678 31.946 30.300 -0.053 0.000 1.254 35 R HN 0.936 nan 8.270 nan 0.000 0.465 36 F N 1.587 121.534 119.950 -0.005 0.000 2.569 36 F HA 0.523 5.051 4.527 0.003 0.000 0.312 36 F C -1.644 174.145 175.800 -0.018 0.000 1.109 36 F CA -0.557 57.456 58.000 0.023 0.000 0.919 36 F CB 2.411 41.465 39.000 0.089 0.000 1.211 36 F HN 0.730 nan 8.300 nan 0.000 0.446 37 D N 2.636 122.615 120.400 -0.701 0.000 2.686 37 D HA 0.177 4.819 4.640 0.003 0.000 0.249 37 D C 0.493 176.494 176.300 -0.498 0.000 1.260 37 D CA 0.012 53.784 54.000 -0.380 0.000 0.910 37 D CB 2.049 42.707 40.800 -0.235 0.000 1.323 37 D HN 0.518 nan 8.370 nan 0.000 0.561 38 S N 2.463 118.095 115.700 -0.113 0.000 2.440 38 S HA -0.182 4.289 4.470 0.003 0.000 0.238 38 S C 0.910 175.486 174.600 -0.040 0.000 1.010 38 S CA 1.014 59.236 58.200 0.038 0.000 0.972 38 S CB 0.005 63.367 63.200 0.270 0.000 0.774 38 S HN 0.395 nan 8.310 nan 0.000 0.501 39 D N 1.788 122.149 120.400 -0.065 0.000 2.349 39 D HA 0.464 5.106 4.640 0.003 0.000 0.215 39 D C 0.823 177.071 176.300 -0.087 0.000 1.016 39 D CA 0.614 54.581 54.000 -0.055 0.000 0.870 39 D CB 0.167 40.946 40.800 -0.034 0.000 0.917 39 D HN 0.622 nan 8.370 nan 0.000 0.524 40 A N 0.264 122.995 122.820 -0.148 0.000 2.313 40 A HA 0.609 4.931 4.320 0.003 0.000 0.261 40 A C 1.419 178.931 177.584 -0.121 0.000 1.090 40 A CA 0.166 52.117 52.037 -0.144 0.000 0.807 40 A CB 0.611 19.492 19.000 -0.197 0.000 1.055 40 A HN 0.142 nan 8.150 nan 0.000 0.492 41 A N 0.011 122.776 122.820 -0.093 0.000 2.072 41 A HA 0.092 4.414 4.320 0.003 0.000 0.216 41 A C 2.259 179.805 177.584 -0.062 0.000 1.156 41 A CA 1.677 53.674 52.037 -0.066 0.000 0.701 41 A CB -0.825 18.145 19.000 -0.051 0.000 0.816 41 A HN 1.508 nan 8.150 nan 0.000 0.458 42 S N -1.623 114.028 115.700 -0.082 0.000 2.387 42 S HA -0.132 4.340 4.470 0.003 0.000 0.226 42 S C 0.896 175.479 174.600 -0.027 0.000 1.026 42 S CA 1.076 59.240 58.200 -0.059 0.000 0.972 42 S CB -0.222 62.934 63.200 -0.073 0.000 0.814 42 S HN 0.484 nan 8.310 nan 0.000 0.477 43 Q N 0.447 120.204 119.800 -0.071 0.000 2.487 43 Q HA -0.123 4.219 4.340 0.003 0.000 0.279 43 Q C -0.562 175.589 176.000 0.252 0.000 1.228 43 Q CA 0.989 56.814 55.803 0.036 0.000 0.873 43 Q CB -1.625 27.166 28.738 0.089 0.000 1.260 43 Q HN 0.771 nan 8.270 nan 0.000 0.471 44 R N -0.888 119.725 120.500 0.189 0.000 2.739 44 R HA 0.555 4.896 4.340 0.003 0.000 0.271 44 R C -0.139 176.391 176.300 0.383 0.000 1.010 44 R CA -1.275 55.025 56.100 0.333 0.000 0.897 44 R CB 0.854 31.252 30.300 0.165 0.000 1.236 44 R HN 0.099 nan 8.270 nan 0.000 0.466 45 M N 1.665 121.546 119.600 0.469 0.000 2.239 45 M HA 0.090 4.572 4.480 0.003 0.000 0.348 45 M C -0.668 175.821 176.300 0.314 0.000 1.239 45 M CA 1.216 56.796 55.300 0.467 0.000 1.114 45 M CB 0.398 33.270 32.600 0.454 0.000 1.641 45 M HN 0.389 nan 8.290 nan 0.000 0.453 46 E N 5.899 126.218 120.200 0.198 0.000 2.288 46 E HA 0.525 4.877 4.350 0.003 0.000 0.268 46 E C -2.576 174.057 176.600 0.055 0.000 0.885 46 E CA -2.084 54.302 56.400 -0.023 0.000 0.767 46 E CB 1.677 31.329 29.700 -0.080 0.000 1.220 46 E HN 0.471 nan 8.360 nan 0.000 0.427 47 P HA 0.210 nan 4.420 nan 0.000 0.278 47 P C -0.309 176.957 177.300 -0.056 0.000 1.238 47 P CA -0.409 62.732 63.100 0.068 0.000 0.794 47 P CB 1.141 32.849 31.700 0.014 0.000 0.955 48 R N 0.513 120.959 120.500 -0.090 0.000 2.549 48 R HA 0.504 4.846 4.340 0.003 0.000 0.361 48 R C 0.071 176.259 176.300 -0.186 0.000 0.969 48 R CA -0.250 55.767 56.100 -0.138 0.000 1.158 48 R CB 0.779 30.984 30.300 -0.158 0.000 1.456 48 R HN 0.560 nan 8.270 nan 0.000 0.540 49 A N 1.280 123.934 122.820 -0.276 0.000 2.498 49 A HA 0.639 4.961 4.320 0.003 0.000 0.298 49 A C -2.104 175.222 177.584 -0.430 0.000 1.075 49 A CA -1.194 50.572 52.037 -0.452 0.000 0.714 49 A CB 1.970 20.422 19.000 -0.914 0.000 1.299 49 A HN -0.179 nan 8.150 nan 0.000 0.407 50 P HA -0.108 nan 4.420 nan 0.000 0.215 50 P C 1.274 178.539 177.300 -0.059 0.000 1.157 50 P CA 1.389 64.411 63.100 -0.131 0.000 0.859 50 P CB -0.227 31.464 31.700 -0.014 0.000 0.786 51 W N -0.340 120.991 121.300 0.051 0.000 2.747 51 W HA 0.060 4.721 4.660 0.001 0.000 0.244 51 W C 1.066 177.612 176.519 0.045 0.000 1.270 51 W CA -0.324 57.044 57.345 0.038 0.000 1.333 51 W CB -1.150 28.316 29.460 0.010 0.000 1.139 51 W HN -0.076 nan 8.180 nan 0.000 0.662 52 I N 1.007 121.596 120.570 0.032 0.000 3.939 52 I HA 0.011 4.182 4.170 0.003 0.000 0.313 52 I C 2.179 178.497 176.117 0.336 0.000 1.274 52 I CA 0.623 62.011 61.300 0.146 0.000 1.301 52 I CB -0.041 37.964 38.000 0.009 0.000 1.105 52 I HN -0.189 nan 8.210 nan 0.000 0.427 53 E N 0.585 120.937 120.200 0.253 0.000 2.267 53 E HA -0.310 4.042 4.350 0.003 0.000 0.197 53 E C 1.722 178.503 176.600 0.303 0.000 0.998 53 E CA 1.416 57.978 56.400 0.269 0.000 0.830 53 E CB -0.230 29.525 29.700 0.092 0.000 0.751 53 E HN 0.714 nan 8.360 nan 0.000 0.491 54 Q N 0.974 120.920 119.800 0.243 0.000 2.369 54 Q HA -0.023 4.319 4.340 0.003 0.000 0.206 54 Q C 0.335 176.462 176.000 0.212 0.000 0.963 54 Q CA 0.501 56.423 55.803 0.199 0.000 0.894 54 Q CB 0.033 28.861 28.738 0.150 0.000 0.965 54 Q HN 0.032 nan 8.270 nan 0.000 0.475 55 E N 1.803 122.137 120.200 0.223 0.000 2.415 55 E HA 0.137 4.488 4.350 0.003 0.000 0.262 55 E C 0.301 177.064 176.600 0.271 0.000 1.038 55 E CA 0.578 57.004 56.400 0.044 0.000 0.921 55 E CB 0.541 29.868 29.700 -0.620 0.000 0.950 55 E HN 0.378 nan 8.360 nan 0.000 0.438 56 G N 2.514 111.432 108.800 0.196 0.000 2.634 56 G HA2 0.120 4.082 3.960 0.003 0.000 0.255 56 G HA3 0.120 4.082 3.960 0.003 0.000 0.255 56 G C -1.346 173.799 174.900 0.409 0.000 1.205 56 G CA -0.855 44.413 45.100 0.280 0.000 0.884 56 G HN 0.329 nan 8.290 nan 0.000 0.549 57 P HA -0.143 nan 4.420 nan 0.000 0.219 57 P C 1.192 178.673 177.300 0.302 0.000 1.146 57 P CA 1.269 64.605 63.100 0.392 0.000 0.808 57 P CB 0.301 32.145 31.700 0.239 0.000 0.779 58 E N -0.931 119.402 120.200 0.222 0.000 2.106 58 E HA -0.206 4.146 4.350 0.003 0.000 0.192 58 E C 2.114 178.792 176.600 0.130 0.000 0.984 58 E CA 0.544 57.037 56.400 0.155 0.000 0.806 58 E CB -0.481 29.300 29.700 0.136 0.000 0.750 58 E HN 0.158 nan 8.360 nan 0.000 0.458 59 Y N -0.286 120.009 120.300 -0.009 0.000 2.114 59 Y HA -0.231 4.321 4.550 0.003 0.000 0.284 59 Y C 1.602 177.374 175.900 -0.212 0.000 1.143 59 Y CA 2.122 60.112 58.100 -0.182 0.000 1.135 59 Y CB -0.630 37.630 38.460 -0.332 0.000 0.980 59 Y HN 0.098 nan 8.280 nan 0.000 0.499 60 W N 0.787 122.200 121.300 0.188 0.000 2.363 60 W HA -0.150 4.511 4.660 0.002 0.000 0.296 60 W C 2.098 178.609 176.519 -0.015 0.000 1.212 60 W CA 1.203 58.591 57.345 0.072 0.000 1.260 60 W CB -0.518 29.047 29.460 0.174 0.000 1.131 60 W HN 0.110 nan 8.180 nan 0.000 0.530 61 D N -0.304 120.205 120.400 0.182 0.000 2.078 61 D HA -0.169 4.473 4.640 0.003 0.000 0.193 61 D C 2.113 178.405 176.300 -0.012 0.000 0.990 61 D CA 1.471 55.525 54.000 0.091 0.000 0.827 61 D CB -0.400 40.450 40.800 0.084 0.000 0.975 61 D HN -0.054 nan 8.370 nan 0.000 0.451 62 R N 0.438 120.895 120.500 -0.071 0.000 2.094 62 R HA -0.122 4.220 4.340 0.003 0.000 0.239 62 R C 1.929 178.106 176.300 -0.205 0.000 1.137 62 R CA 1.585 57.603 56.100 -0.137 0.000 0.943 62 R CB -0.154 30.052 30.300 -0.156 0.000 0.850 62 R HN 0.204 nan 8.270 nan 0.000 0.433 63 N N -0.716 117.796 118.700 -0.314 0.000 2.223 63 N HA -0.121 4.620 4.740 0.003 0.000 0.185 63 N C 1.488 176.890 175.510 -0.179 0.000 1.016 63 N CA 1.796 54.654 53.050 -0.320 0.000 0.863 63 N CB -0.073 38.092 38.487 -0.537 0.000 0.983 63 N HN 0.329 nan 8.380 nan 0.000 0.429 64 T N 1.202 115.702 114.554 -0.091 0.000 2.737 64 T HA -0.023 4.329 4.350 0.003 0.000 0.265 64 T C 1.994 176.587 174.700 -0.179 0.000 1.038 64 T CA 0.852 62.913 62.100 -0.065 0.000 1.144 64 T CB 0.004 68.925 68.868 0.088 0.000 0.866 64 T HN 0.250 nan 8.240 nan 0.000 0.434 65 R N 1.066 121.487 120.500 -0.132 0.000 2.081 65 R HA -0.035 4.307 4.340 0.003 0.000 0.235 65 R C 2.413 178.591 176.300 -0.202 0.000 1.131 65 R CA 1.301 57.313 56.100 -0.147 0.000 0.960 65 R CB -0.273 29.965 30.300 -0.104 0.000 0.856 65 R HN 0.301 nan 8.270 nan 0.000 0.436 66 N N 0.323 118.898 118.700 -0.208 0.000 2.084 66 N HA -0.140 4.601 4.740 0.003 0.000 0.190 66 N C 1.987 177.343 175.510 -0.256 0.000 1.030 66 N CA 1.726 54.644 53.050 -0.221 0.000 0.849 66 N CB -0.455 37.900 38.487 -0.220 0.000 1.012 66 N HN 0.186 nan 8.380 nan 0.000 0.423 67 V N -0.810 118.917 119.914 -0.312 0.000 2.358 67 V HA -0.111 4.010 4.120 0.003 0.000 0.246 67 V C 2.016 177.723 176.094 -0.646 0.000 1.047 67 V CA 1.373 63.422 62.300 -0.417 0.000 1.035 67 V CB -0.640 30.931 31.823 -0.420 0.000 0.658 67 V HN 0.106 nan 8.190 nan 0.000 0.452 68 K N 1.227 121.246 120.400 -0.634 0.000 2.026 68 K HA -0.026 4.296 4.320 0.003 0.000 0.208 68 K C 2.474 178.822 176.600 -0.421 0.000 1.048 68 K CA 1.659 57.612 56.287 -0.557 0.000 0.929 68 K CB -0.610 31.680 32.500 -0.350 0.000 0.713 68 K HN 0.574 nan 8.250 nan 0.000 0.439 69 A N 1.182 123.813 122.820 -0.314 0.000 1.933 69 A HA -0.247 4.075 4.320 0.003 0.000 0.218 69 A C 2.133 179.571 177.584 -0.243 0.000 1.175 69 A CA 1.676 53.573 52.037 -0.233 0.000 0.628 69 A CB -0.468 18.421 19.000 -0.185 0.000 0.814 69 A HN 0.262 nan 8.150 nan 0.000 0.444 70 Q N 0.947 120.576 119.800 -0.285 0.000 2.084 70 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 70 Q C 2.179 177.973 176.000 -0.345 0.000 0.978 70 Q CA 2.512 58.191 55.803 -0.206 0.000 0.844 70 Q CB -0.566 28.136 28.738 -0.061 0.000 0.898 70 Q HN 0.728 nan 8.270 nan 0.000 0.426 71 S N -0.733 114.515 115.700 -0.753 0.000 2.399 71 S HA -0.181 4.291 4.470 0.003 0.000 0.231 71 S C 1.756 176.156 174.600 -0.332 0.000 1.022 71 S CA 1.013 58.702 58.200 -0.852 0.000 0.983 71 S CB -0.308 62.142 63.200 -1.250 0.000 0.803 71 S HN 0.348 nan 8.310 nan 0.000 0.480 72 Q N 1.200 120.845 119.800 -0.257 0.000 2.123 72 Q HA 0.023 4.365 4.340 0.003 0.000 0.199 72 Q C 2.390 178.337 176.000 -0.088 0.000 0.966 72 Q CA 1.804 57.524 55.803 -0.138 0.000 0.845 72 Q CB -1.470 27.194 28.738 -0.123 0.000 0.907 72 Q HN 0.677 nan 8.270 nan 0.000 0.439 73 T N 1.828 116.331 114.554 -0.085 0.000 2.746 73 T HA -0.132 4.220 4.350 0.003 0.000 0.267 73 T C 1.151 175.854 174.700 0.004 0.000 1.039 73 T CA 1.511 63.596 62.100 -0.025 0.000 1.142 73 T CB -0.232 68.639 68.868 0.004 0.000 0.866 73 T HN 0.204 nan 8.240 nan 0.000 0.444 74 D N 1.220 121.626 120.400 0.010 0.000 2.149 74 D HA -0.101 4.541 4.640 0.003 0.000 0.198 74 D C 2.365 178.687 176.300 0.036 0.000 0.990 74 D CA 0.878 54.914 54.000 0.061 0.000 0.839 74 D CB -0.260 40.615 40.800 0.126 0.000 0.948 74 D HN 0.579 nan 8.370 nan 0.000 0.460 75 R N 0.374 120.878 120.500 0.007 0.000 2.148 75 R HA 0.007 4.349 4.340 0.003 0.000 0.223 75 R C 1.983 178.277 176.300 -0.010 0.000 1.088 75 R CA 0.715 56.821 56.100 0.010 0.000 0.985 75 R CB -0.608 29.695 30.300 0.005 0.000 0.880 75 R HN 0.068 nan 8.270 nan 0.000 0.451 76 V N 2.348 122.248 119.914 -0.023 0.000 2.323 76 V HA -0.185 3.937 4.120 0.003 0.000 0.244 76 V C 1.532 177.587 176.094 -0.065 0.000 1.041 76 V CA 2.029 64.306 62.300 -0.038 0.000 1.025 76 V CB -0.471 31.334 31.823 -0.031 0.000 0.656 76 V HN 0.220 nan 8.190 nan 0.000 0.451 77 D N 0.314 120.681 120.400 -0.056 0.000 2.144 77 D HA -0.135 4.507 4.640 0.003 0.000 0.199 77 D C 2.114 178.313 176.300 -0.169 0.000 0.984 77 D CA 1.114 55.047 54.000 -0.113 0.000 0.834 77 D CB -0.310 40.453 40.800 -0.061 0.000 0.955 77 D HN 0.320 nan 8.370 nan 0.000 0.465 78 L N 0.326 121.505 121.223 -0.073 0.000 2.131 78 L HA -0.094 4.248 4.340 0.003 0.000 0.210 78 L C 2.445 179.271 176.870 -0.073 0.000 1.092 78 L CA 1.372 56.193 54.840 -0.030 0.000 0.759 78 L CB -0.505 41.595 42.059 0.070 0.000 0.903 78 L HN 0.114 nan 8.230 nan 0.000 0.435 79 G N -1.202 107.548 108.800 -0.083 0.000 2.394 79 G HA2 -0.188 3.774 3.960 0.003 0.000 0.214 79 G HA3 -0.188 3.774 3.960 0.003 0.000 0.214 79 G C 1.549 176.342 174.900 -0.179 0.000 1.176 79 G CA 0.996 46.043 45.100 -0.089 0.000 0.786 79 G HN 0.242 nan 8.290 nan 0.000 0.533 80 T N 1.594 115.992 114.554 -0.259 0.000 2.684 80 T HA -0.124 4.228 4.350 0.003 0.000 0.267 80 T C 2.299 176.586 174.700 -0.689 0.000 1.036 80 T CA 1.107 62.934 62.100 -0.457 0.000 1.148 80 T CB -0.241 68.340 68.868 -0.479 0.000 0.863 80 T HN 0.040 nan 8.240 nan 0.000 0.436 81 L N 0.819 121.678 121.223 -0.607 0.000 2.201 81 L HA 0.073 4.415 4.340 0.003 0.000 0.212 81 L C 2.487 179.198 176.870 -0.264 0.000 1.105 81 L CA 1.321 55.797 54.840 -0.606 0.000 0.775 81 L CB -0.675 40.763 42.059 -1.035 0.000 0.913 81 L HN 0.186 nan 8.230 nan 0.000 0.440 82 R N -0.558 119.826 120.500 -0.193 0.000 2.092 82 R HA -0.096 4.245 4.340 0.003 0.000 0.231 82 R C 2.194 178.499 176.300 0.007 0.000 1.119 82 R CA 1.385 57.456 56.100 -0.049 0.000 0.970 82 R CB -0.548 29.735 30.300 -0.028 0.000 0.864 82 R HN 0.341 nan 8.270 nan 0.000 0.440 83 G N -0.334 108.429 108.800 -0.062 0.000 2.403 83 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 83 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 83 G C 0.890 175.840 174.900 0.084 0.000 1.154 83 G CA 0.292 45.388 45.100 -0.007 0.000 0.784 83 G HN 0.256 nan 8.290 nan 0.000 0.538 84 Y N 0.107 120.351 120.300 -0.093 0.000 2.165 84 Y HA -0.066 4.486 4.550 0.003 0.000 0.286 84 Y C 2.298 178.039 175.900 -0.264 0.000 1.155 84 Y CA 0.253 58.224 58.100 -0.214 0.000 1.164 84 Y CB -0.811 37.440 38.460 -0.349 0.000 0.978 84 Y HN 0.325 nan 8.280 nan 0.000 0.513 85 Y N -0.747 119.642 120.300 0.149 0.000 2.482 85 Y HA 0.106 4.658 4.550 0.003 0.000 0.270 85 Y C 0.921 176.862 175.900 0.069 0.000 1.152 85 Y CA -0.034 58.132 58.100 0.110 0.000 1.292 85 Y CB -0.306 38.238 38.460 0.140 0.000 1.070 85 Y HN 0.098 nan 8.280 nan 0.000 0.528 86 N N 2.077 120.875 118.700 0.164 0.000 2.727 86 N HA -0.217 4.524 4.740 0.003 0.000 0.251 86 N C -0.732 174.841 175.510 0.106 0.000 1.040 86 N CA 0.439 53.552 53.050 0.106 0.000 0.712 86 N CB -0.696 37.840 38.487 0.081 0.000 0.912 86 N HN 0.534 nan 8.380 nan 0.000 0.545 87 Q N -0.278 119.583 119.800 0.102 0.000 2.180 87 Q HA 0.468 4.810 4.340 0.003 0.000 0.241 87 Q C 0.534 176.592 176.000 0.097 0.000 0.970 87 Q CA -0.671 55.191 55.803 0.099 0.000 0.919 87 Q CB 0.964 29.736 28.738 0.057 0.000 1.222 87 Q HN 0.409 nan 8.270 nan 0.000 0.482 88 S N -0.478 115.293 115.700 0.118 0.000 2.608 88 S HA 0.084 4.556 4.470 0.003 0.000 0.261 88 S C 0.401 175.069 174.600 0.113 0.000 1.314 88 S CA -0.527 57.731 58.200 0.097 0.000 0.992 88 S CB 0.686 63.935 63.200 0.082 0.000 0.935 88 S HN 0.637 nan 8.310 nan 0.000 0.564 89 E N 0.313 120.561 120.200 0.080 0.000 2.435 89 E HA 0.061 4.412 4.350 0.003 0.000 0.195 89 E C 1.913 178.557 176.600 0.072 0.000 1.029 89 E CA 0.575 57.021 56.400 0.076 0.000 0.865 89 E CB -0.195 29.535 29.700 0.049 0.000 0.833 89 E HN 0.777 nan 8.360 nan 0.000 0.510 90 A N 1.591 124.448 122.820 0.061 0.000 2.016 90 A HA 0.109 4.430 4.320 0.003 0.000 0.217 90 A C 1.488 179.083 177.584 0.019 0.000 1.162 90 A CA 0.729 52.788 52.037 0.036 0.000 0.662 90 A CB -0.299 18.717 19.000 0.026 0.000 0.812 90 A HN 0.214 nan 8.150 nan 0.000 0.450 91 G N -0.541 108.279 108.800 0.034 0.000 2.572 91 G HA2 0.404 4.365 3.960 0.003 0.000 0.261 91 G HA3 0.404 4.365 3.960 0.003 0.000 0.261 91 G C -0.004 174.787 174.900 -0.182 0.000 1.197 91 G CA 0.474 45.522 45.100 -0.087 0.000 0.870 91 G HN 0.356 nan 8.290 nan 0.000 0.548 92 S N -0.207 115.293 115.700 -0.334 0.000 2.489 92 S HA 0.607 5.079 4.470 0.003 0.000 0.291 92 S C -0.536 173.743 174.600 -0.535 0.000 1.151 92 S CA -0.678 57.365 58.200 -0.261 0.000 1.082 92 S CB 0.537 63.648 63.200 -0.149 0.000 1.019 92 S HN 0.641 nan 8.310 nan 0.000 0.492 93 H N 0.781 119.851 119.070 -0.000 0.000 2.894 93 H HA 0.596 5.154 4.556 0.003 0.000 0.368 93 H C -0.625 174.699 175.328 -0.007 0.000 1.181 93 H CA -0.697 55.322 56.048 -0.048 0.000 1.146 93 H CB 2.121 31.882 29.762 -0.001 0.000 1.839 93 H HN 0.577 nan 8.280 nan 0.000 0.557 94 T N 1.724 116.308 114.554 0.050 0.000 2.861 94 T HA 0.542 4.894 4.350 0.003 0.000 0.287 94 T C -0.374 174.415 174.700 0.148 0.000 1.003 94 T CA -0.655 61.490 62.100 0.075 0.000 0.977 94 T CB 1.009 69.885 68.868 0.013 0.000 0.996 94 T HN 0.302 nan 8.240 nan 0.000 0.448 95 I N 2.469 123.162 120.570 0.205 0.000 2.436 95 I HA 0.398 4.570 4.170 0.003 0.000 0.289 95 I C -0.346 175.905 176.117 0.223 0.000 1.010 95 I CA -0.674 60.767 61.300 0.234 0.000 1.098 95 I CB 2.025 40.158 38.000 0.222 0.000 1.266 95 I HN 0.463 nan 8.210 nan 0.000 0.434 96 Q N 6.364 126.292 119.800 0.214 0.000 2.394 96 Q HA 0.743 5.085 4.340 0.003 0.000 0.273 96 Q C -1.134 175.007 176.000 0.234 0.000 1.089 96 Q CA -0.785 55.154 55.803 0.227 0.000 0.812 96 Q CB 3.543 32.390 28.738 0.183 0.000 1.353 96 Q HN 0.563 nan 8.270 nan 0.000 0.438 97 M N 2.766 122.516 119.600 0.249 0.000 2.371 97 M HA 0.536 5.017 4.480 0.003 0.000 0.287 97 M C -2.155 174.195 176.300 0.083 0.000 1.149 97 M CA -0.525 54.886 55.300 0.184 0.000 0.929 97 M CB 2.059 34.790 32.600 0.219 0.000 1.683 97 M HN 0.629 nan 8.290 nan 0.000 0.470 98 M N 5.561 125.170 119.600 0.016 0.000 2.464 98 M HA 0.580 5.061 4.480 0.003 0.000 0.308 98 M C -2.242 174.062 176.300 0.007 0.000 1.127 98 M CA -0.319 54.857 55.300 -0.207 0.000 0.913 98 M CB 1.947 34.381 32.600 -0.276 0.000 1.689 98 M HN 0.808 nan 8.290 nan 0.000 0.445 99 Y N 1.438 121.699 120.300 -0.064 0.000 2.552 99 Y HA 0.845 5.397 4.550 0.003 0.000 0.337 99 Y C -0.750 175.311 175.900 0.268 0.000 1.094 99 Y CA -0.489 57.702 58.100 0.152 0.000 1.028 99 Y CB 1.057 39.564 38.460 0.079 0.000 1.321 99 Y HN 0.888 nan 8.280 nan 0.000 0.456 100 G N -0.037 108.956 108.800 0.323 0.000 2.341 100 G HA2 0.541 4.503 3.960 0.003 0.000 0.299 100 G HA3 0.541 4.503 3.960 0.003 0.000 0.299 100 G C -1.593 173.038 174.900 -0.447 0.000 1.274 100 G CA -0.387 44.782 45.100 0.115 0.000 0.853 100 G HN 1.662 nan 8.290 nan 0.000 0.493 101 c N -1.020 117.452 118.600 -0.214 0.000 3.173 101 c HA 0.886 5.457 4.570 0.003 0.000 0.310 101 c C -1.649 172.408 174.090 -0.056 0.000 1.306 101 c CA -1.199 55.004 56.329 -0.209 0.000 1.426 101 c CB 1.681 44.242 42.510 0.085 0.000 1.800 101 c HN 0.703 nan 8.230 nan 0.000 0.470 102 D N 1.202 121.533 120.400 -0.114 0.000 2.362 102 D HA 0.665 5.307 4.640 0.003 0.000 0.247 102 D C -0.142 176.108 176.300 -0.084 0.000 1.050 102 D CA -0.092 53.891 54.000 -0.028 0.000 0.839 102 D CB 2.136 42.926 40.800 -0.016 0.000 1.283 102 D HN 0.918 nan 8.370 nan 0.000 0.477 103 V N -1.283 118.642 119.914 0.018 0.000 2.919 103 V HA 0.959 5.080 4.120 0.003 0.000 0.316 103 V C 0.694 176.808 176.094 0.033 0.000 1.077 103 V CA -0.857 61.461 62.300 0.031 0.000 0.977 103 V CB 1.538 33.416 31.823 0.090 0.000 1.039 103 V HN 0.490 nan 8.190 nan 0.000 0.441 104 G N 0.926 109.738 108.800 0.021 0.000 2.563 104 G HA2 0.393 4.355 3.960 0.003 0.000 0.283 104 G HA3 0.393 4.355 3.960 0.003 0.000 0.283 104 G C 0.816 175.747 174.900 0.051 0.000 1.309 104 G CA 0.139 45.245 45.100 0.010 0.000 1.022 104 G HN 0.951 nan 8.290 nan 0.000 0.501 105 S N 0.268 115.982 115.700 0.023 0.000 2.400 105 S HA -0.139 4.333 4.470 0.003 0.000 0.232 105 S C 1.739 176.381 174.600 0.069 0.000 1.025 105 S CA 1.609 59.840 58.200 0.051 0.000 0.993 105 S CB -0.158 63.051 63.200 0.015 0.000 0.808 105 S HN 0.801 nan 8.310 nan 0.000 0.478 106 D N 0.201 120.625 120.400 0.040 0.000 2.325 106 D HA 0.167 4.808 4.640 0.003 0.000 0.225 106 D C 1.138 177.452 176.300 0.024 0.000 1.096 106 D CA 0.644 54.659 54.000 0.025 0.000 0.844 106 D CB -0.390 40.418 40.800 0.013 0.000 0.925 106 D HN 0.398 nan 8.370 nan 0.000 0.513 107 G N 1.217 110.046 108.800 0.048 0.000 2.153 107 G HA2 -0.344 3.618 3.960 0.003 0.000 0.252 107 G HA3 -0.344 3.618 3.960 0.003 0.000 0.252 107 G C 0.316 175.241 174.900 0.041 0.000 0.994 107 G CA 0.231 45.354 45.100 0.039 0.000 0.698 107 G HN 0.557 nan 8.290 nan 0.000 0.521 108 R N -0.532 119.995 120.500 0.046 0.000 2.500 108 R HA 0.614 4.956 4.340 0.003 0.000 0.275 108 R C 0.286 176.645 176.300 0.100 0.000 1.051 108 R CA -1.384 54.757 56.100 0.068 0.000 1.088 108 R CB -0.030 30.300 30.300 0.050 0.000 1.063 108 R HN 0.284 nan 8.270 nan 0.000 0.511 109 F N 4.681 124.625 119.950 -0.011 0.000 2.602 109 F HA 0.063 4.592 4.527 0.003 0.000 0.385 109 F C 0.200 175.999 175.800 -0.002 0.000 1.063 109 F CA 0.259 58.252 58.000 -0.012 0.000 1.233 109 F CB 0.422 39.408 39.000 -0.023 0.000 1.067 109 F HN 0.563 nan 8.300 nan 0.000 0.564 110 L N 5.346 126.163 121.223 -0.677 0.000 2.435 110 L HA 0.409 4.751 4.340 0.003 0.000 0.195 110 L C 0.241 176.651 176.870 -0.766 0.000 1.072 110 L CA 0.717 55.248 54.840 -0.515 0.000 0.833 110 L CB -0.102 41.802 42.059 -0.259 0.000 1.081 110 L HN 0.616 nan 8.230 nan 0.000 0.485 111 R N -2.217 117.683 120.500 -0.999 0.000 2.692 111 R HA 0.617 4.958 4.340 0.003 0.000 0.269 111 R C -1.129 174.849 176.300 -0.537 0.000 1.030 111 R CA -0.354 55.370 56.100 -0.626 0.000 0.882 111 R CB 1.636 31.849 30.300 -0.144 0.000 1.250 111 R HN 0.104 nan 8.270 nan 0.000 0.465 112 G N 0.759 109.493 108.800 -0.110 0.000 2.619 112 G HA2 0.714 4.676 3.960 0.003 0.000 0.296 112 G HA3 0.714 4.676 3.960 0.003 0.000 0.296 112 G C -1.897 172.953 174.900 -0.084 0.000 1.334 112 G CA -0.566 44.480 45.100 -0.091 0.000 0.934 112 G HN 0.475 nan 8.290 nan 0.000 0.476 113 Y N -1.389 119.017 120.300 0.177 0.000 2.558 113 Y HA 0.807 5.359 4.550 0.003 0.000 0.333 113 Y C -0.744 175.209 175.900 0.087 0.000 1.125 113 Y CA -1.779 56.377 58.100 0.093 0.000 1.039 113 Y CB 1.785 40.278 38.460 0.055 0.000 1.331 113 Y HN 0.591 nan 8.280 nan 0.000 0.456 114 R N 2.974 123.562 120.500 0.146 0.000 2.569 114 R HA 0.347 4.689 4.340 0.003 0.000 0.293 114 R C -1.884 174.412 176.300 -0.005 0.000 1.186 114 R CA -0.375 55.684 56.100 -0.069 0.000 0.956 114 R CB 1.680 31.626 30.300 -0.589 0.000 1.196 114 R HN 1.085 nan 8.270 nan 0.000 0.444 115 Q N 1.830 121.666 119.800 0.060 0.000 2.372 115 Q HA 0.514 4.856 4.340 0.003 0.000 0.273 115 Q C -1.341 174.732 176.000 0.120 0.000 1.078 115 Q CA -1.078 54.785 55.803 0.100 0.000 0.806 115 Q CB 2.729 31.517 28.738 0.083 0.000 1.332 115 Q HN 0.508 nan 8.270 nan 0.000 0.435 116 D N 0.607 121.109 120.400 0.170 0.000 2.523 116 D HA 0.789 5.431 4.640 0.003 0.000 0.236 116 D C -1.441 174.995 176.300 0.226 0.000 1.094 116 D CA -0.821 53.299 54.000 0.199 0.000 0.942 116 D CB 1.801 42.737 40.800 0.227 0.000 1.447 116 D HN 0.755 nan 8.370 nan 0.000 0.479 117 A N -0.110 122.843 122.820 0.221 0.000 2.556 117 A HA 0.615 4.937 4.320 0.003 0.000 0.294 117 A C -2.051 175.677 177.584 0.239 0.000 1.091 117 A CA -0.886 51.289 52.037 0.230 0.000 0.704 117 A CB 1.440 20.535 19.000 0.160 0.000 1.300 117 A HN 0.583 nan 8.150 nan 0.000 0.406 118 Y N 1.069 121.409 120.300 0.067 0.000 2.326 118 Y HA 0.470 5.022 4.550 0.003 0.000 0.331 118 Y C -0.337 175.536 175.900 -0.045 0.000 0.962 118 Y CA -0.893 57.180 58.100 -0.045 0.000 1.167 118 Y CB 1.051 39.412 38.460 -0.165 0.000 1.148 118 Y HN 0.870 nan 8.280 nan 0.000 0.463 119 D N 4.553 124.661 120.400 -0.487 0.000 2.723 119 D HA -0.166 4.476 4.640 0.003 0.000 0.236 119 D C 1.131 177.330 176.300 -0.169 0.000 1.138 119 D CA 1.911 55.669 54.000 -0.405 0.000 0.676 119 D CB -1.179 39.260 40.800 -0.602 0.000 1.069 119 D HN 1.263 nan 8.370 nan 0.000 0.430 120 G N -0.753 108.006 108.800 -0.069 0.000 2.162 120 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 120 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 120 G C 0.318 175.226 174.900 0.014 0.000 0.976 120 G CA 0.954 46.045 45.100 -0.014 0.000 0.655 120 G HN 0.521 nan 8.290 nan 0.000 0.533 121 K N 0.164 120.583 120.400 0.032 0.000 2.395 121 K HA 0.428 4.749 4.320 0.003 0.000 0.247 121 K C -0.834 175.844 176.600 0.131 0.000 0.973 121 K CA -1.170 55.158 56.287 0.068 0.000 0.828 121 K CB 1.335 33.869 32.500 0.057 0.000 1.272 121 K HN 0.023 nan 8.250 nan 0.000 0.439 122 D N 0.973 121.448 120.400 0.125 0.000 2.478 122 D HA -0.072 4.570 4.640 0.003 0.000 0.234 122 D C -0.064 176.375 176.300 0.232 0.000 1.154 122 D CA 0.759 54.851 54.000 0.153 0.000 0.874 122 D CB 0.467 41.327 40.800 0.099 0.000 1.198 122 D HN 0.480 nan 8.370 nan 0.000 0.455 123 Y N 1.245 121.609 120.300 0.107 0.000 3.224 123 Y HA 0.394 4.945 4.550 0.003 0.000 0.184 123 Y C -0.324 175.603 175.900 0.046 0.000 0.891 123 Y CA -0.239 57.925 58.100 0.106 0.000 1.736 123 Y CB 0.503 39.045 38.460 0.138 0.000 1.411 123 Y HN 0.387 nan 8.280 nan 0.000 0.402 124 I N 1.453 122.096 120.570 0.123 0.000 2.582 124 I HA 0.717 4.889 4.170 0.003 0.000 0.292 124 I C -1.547 174.702 176.117 0.220 0.000 1.066 124 I CA -0.845 60.475 61.300 0.034 0.000 1.053 124 I CB 1.819 39.714 38.000 -0.175 0.000 1.241 124 I HN 0.336 nan 8.210 nan 0.000 0.421 125 A N 6.522 129.506 122.820 0.273 0.000 2.498 125 A HA 0.704 5.025 4.320 0.003 0.000 0.298 125 A C -1.826 175.942 177.584 0.307 0.000 1.075 125 A CA -0.567 51.633 52.037 0.272 0.000 0.714 125 A CB 1.698 20.782 19.000 0.140 0.000 1.299 125 A HN 0.623 nan 8.150 nan 0.000 0.407 126 L N 1.533 122.803 121.223 0.078 0.000 2.305 126 L HA 0.381 4.723 4.340 0.003 0.000 0.281 126 L C 0.424 177.201 176.870 -0.156 0.000 1.085 126 L CA 0.094 54.728 54.840 -0.343 0.000 0.813 126 L CB 0.453 42.170 42.059 -0.569 0.000 1.157 126 L HN 0.706 nan 8.230 nan 0.000 0.436 127 K N 3.155 123.453 120.400 -0.171 0.000 2.230 127 K HA 0.028 4.350 4.320 0.003 0.000 0.253 127 K C 0.913 177.483 176.600 -0.049 0.000 1.008 127 K CA -0.231 56.014 56.287 -0.071 0.000 0.910 127 K CB 0.549 33.013 32.500 -0.060 0.000 0.994 127 K HN 0.577 nan 8.250 nan 0.000 0.495 128 E N 1.282 121.482 120.200 -0.001 0.000 2.147 128 E HA -0.261 4.091 4.350 0.003 0.000 0.199 128 E C 1.213 177.830 176.600 0.029 0.000 1.005 128 E CA 1.993 58.411 56.400 0.031 0.000 0.810 128 E CB -0.221 29.498 29.700 0.032 0.000 0.736 128 E HN 0.628 nan 8.360 nan 0.000 0.460 129 D N 0.818 121.217 120.400 -0.002 0.000 2.350 129 D HA -0.167 4.474 4.640 0.003 0.000 0.216 129 D C 0.793 177.080 176.300 -0.022 0.000 0.968 129 D CA 0.381 54.379 54.000 -0.003 0.000 0.894 129 D CB -0.239 40.551 40.800 -0.017 0.000 0.909 129 D HN 0.293 nan 8.370 nan 0.000 0.520 130 L N -1.691 119.494 121.223 -0.063 0.000 4.232 130 L HA -0.303 4.038 4.340 0.003 0.000 0.415 130 L C 1.025 177.808 176.870 -0.145 0.000 1.168 130 L CA 0.717 55.497 54.840 -0.101 0.000 0.966 130 L CB -1.576 40.480 42.059 -0.005 0.000 2.052 130 L HN 0.212 nan 8.230 nan 0.000 0.887 131 R N -1.019 119.384 120.500 -0.162 0.000 2.513 131 R HA 0.205 4.547 4.340 0.003 0.000 0.245 131 R C 0.680 176.875 176.300 -0.175 0.000 0.908 131 R CA 0.766 56.791 56.100 -0.126 0.000 1.023 131 R CB 1.015 31.284 30.300 -0.052 0.000 1.338 131 R HN 0.451 nan 8.270 nan 0.000 0.575 132 S N -0.953 114.589 115.700 -0.263 0.000 2.632 132 S HA 0.580 5.051 4.470 0.003 0.000 0.289 132 S C -1.274 173.095 174.600 -0.386 0.000 1.115 132 S CA -0.976 57.096 58.200 -0.214 0.000 0.889 132 S CB 1.400 64.570 63.200 -0.051 0.000 1.116 132 S HN 0.165 nan 8.310 nan 0.000 0.486 133 W N 0.164 121.492 121.300 0.047 0.000 2.639 133 W HA 0.646 5.307 4.660 0.003 0.000 0.347 133 W C -0.327 176.183 176.519 -0.015 0.000 1.067 133 W CA -0.532 56.832 57.345 0.033 0.000 1.218 133 W CB 1.946 31.438 29.460 0.053 0.000 1.393 133 W HN 0.567 nan 8.180 nan 0.000 0.557 134 T N 2.203 116.891 114.554 0.224 0.000 2.815 134 T HA 0.629 4.981 4.350 0.003 0.000 0.289 134 T C -0.596 174.137 174.700 0.055 0.000 1.000 134 T CA -0.470 61.687 62.100 0.094 0.000 0.958 134 T CB 0.777 69.684 68.868 0.064 0.000 0.944 134 T HN 0.477 nan 8.240 nan 0.000 0.442 135 A N 2.134 124.935 122.820 -0.032 0.000 2.288 135 A HA 0.748 5.069 4.320 0.003 0.000 0.320 135 A C 1.248 178.764 177.584 -0.114 0.000 1.217 135 A CA -0.608 51.344 52.037 -0.142 0.000 0.840 135 A CB 0.617 19.480 19.000 -0.229 0.000 1.179 135 A HN 0.954 nan 8.150 nan 0.000 0.504 136 A N 2.146 124.897 122.820 -0.116 0.000 2.119 136 A HA 0.317 4.639 4.320 0.003 0.000 0.217 136 A C 0.702 178.259 177.584 -0.045 0.000 1.153 136 A CA 1.623 53.633 52.037 -0.046 0.000 0.692 136 A CB -0.378 18.630 19.000 0.013 0.000 0.799 136 A HN 0.951 nan 8.150 nan 0.000 0.458 137 D N -4.588 115.746 120.400 -0.109 0.000 2.946 137 D HA 0.216 4.857 4.640 0.003 0.000 0.337 137 D C 0.435 176.647 176.300 -0.147 0.000 1.332 137 D CA -0.409 53.547 54.000 -0.074 0.000 0.935 137 D CB -0.235 40.582 40.800 0.028 0.000 1.440 137 D HN -0.155 nan 8.370 nan 0.000 0.540 138 M N 0.536 120.061 119.600 -0.125 0.000 2.099 138 M HA 0.167 4.648 4.480 0.003 0.000 0.262 138 M C 1.882 178.012 176.300 -0.284 0.000 1.067 138 M CA 2.546 57.743 55.300 -0.171 0.000 1.124 138 M CB -0.747 31.769 32.600 -0.140 0.000 1.353 138 M HN 0.585 nan 8.290 nan 0.000 0.410 139 A N -0.326 122.298 122.820 -0.328 0.000 1.877 139 A HA -0.020 4.302 4.320 0.003 0.000 0.216 139 A C 2.334 179.658 177.584 -0.433 0.000 1.186 139 A CA 2.087 53.858 52.037 -0.443 0.000 0.620 139 A CB -1.489 17.232 19.000 -0.466 0.000 0.822 139 A HN 0.604 nan 8.150 nan 0.000 0.443 140 A N -1.251 121.184 122.820 -0.643 0.000 1.972 140 A HA -0.175 4.147 4.320 0.003 0.000 0.219 140 A C 2.105 179.338 177.584 -0.585 0.000 1.169 140 A CA 2.089 53.490 52.037 -1.061 0.000 0.635 140 A CB -0.459 17.837 19.000 -1.174 0.000 0.810 140 A HN 0.537 nan 8.150 nan 0.000 0.446 141 Q N -0.179 119.379 119.800 -0.403 0.000 2.124 141 Q HA -0.113 4.228 4.340 0.003 0.000 0.202 141 Q C 1.985 177.848 176.000 -0.229 0.000 0.977 141 Q CA 2.432 58.059 55.803 -0.294 0.000 0.850 141 Q CB -0.901 27.731 28.738 -0.177 0.000 0.901 141 Q HN 0.588 nan 8.270 nan 0.000 0.429 142 T N -0.339 114.052 114.554 -0.271 0.000 2.684 142 T HA -0.149 4.203 4.350 0.003 0.000 0.267 142 T C 1.686 176.257 174.700 -0.215 0.000 1.036 142 T CA 1.854 63.811 62.100 -0.238 0.000 1.148 142 T CB -0.613 67.935 68.868 -0.533 0.000 0.863 142 T HN 0.413 nan 8.240 nan 0.000 0.436 143 T N 1.673 116.032 114.554 -0.324 0.000 2.708 143 T HA -0.091 4.261 4.350 0.003 0.000 0.266 143 T C 1.956 176.261 174.700 -0.658 0.000 1.037 143 T CA 1.356 63.145 62.100 -0.519 0.000 1.146 143 T CB -0.208 68.271 68.868 -0.650 0.000 0.865 143 T HN 0.430 nan 8.240 nan 0.000 0.435 144 K N 0.270 120.345 120.400 -0.541 0.000 2.063 144 K HA -0.214 4.108 4.320 0.003 0.000 0.208 144 K C 2.247 178.702 176.600 -0.242 0.000 1.048 144 K CA 1.437 57.469 56.287 -0.424 0.000 0.928 144 K CB -0.176 32.116 32.500 -0.346 0.000 0.713 144 K HN 0.426 nan 8.250 nan 0.000 0.442 145 H N 0.545 119.537 119.070 -0.129 0.000 2.387 145 H HA -0.064 4.494 4.556 0.003 0.000 0.299 145 H C 1.947 177.275 175.328 -0.001 0.000 1.090 145 H CA 1.491 57.511 56.048 -0.046 0.000 1.332 145 H CB 0.174 29.898 29.762 -0.065 0.000 1.386 145 H HN 0.269 nan 8.280 nan 0.000 0.516 146 K N -0.215 120.241 120.400 0.092 0.000 2.001 146 K HA -0.147 4.175 4.320 0.003 0.000 0.208 146 K C 2.169 178.919 176.600 0.249 0.000 1.048 146 K CA 1.172 57.544 56.287 0.142 0.000 0.932 146 K CB -0.079 32.501 32.500 0.132 0.000 0.715 146 K HN 0.197 nan 8.250 nan 0.000 0.437 147 W N 2.242 123.472 121.300 -0.115 0.000 2.374 147 W HA -0.139 4.522 4.660 0.003 0.000 0.288 147 W C 1.889 178.414 176.519 0.009 0.000 1.218 147 W CA 1.237 58.486 57.345 -0.160 0.000 1.245 147 W CB -0.641 28.500 29.460 -0.532 0.000 1.126 147 W HN 0.337 nan 8.180 nan 0.000 0.545 148 E N -0.501 119.862 120.200 0.272 0.000 2.418 148 E HA 0.051 4.403 4.350 0.003 0.000 0.197 148 E C 1.873 178.612 176.600 0.233 0.000 1.026 148 E CA 1.190 57.772 56.400 0.303 0.000 0.862 148 E CB -0.291 29.556 29.700 0.244 0.000 0.799 148 E HN 0.071 nan 8.360 nan 0.000 0.518 149 A N 0.916 123.852 122.820 0.192 0.000 2.169 149 A HA 0.486 4.808 4.320 0.003 0.000 0.210 149 A C 2.092 179.751 177.584 0.125 0.000 1.168 149 A CA 0.512 52.639 52.037 0.151 0.000 0.813 149 A CB 0.187 19.261 19.000 0.123 0.000 0.861 149 A HN 0.328 nan 8.150 nan 0.000 0.481 150 A N -0.306 122.568 122.820 0.090 0.000 2.430 150 A HA 0.407 4.729 4.320 0.003 0.000 0.243 150 A C 0.697 178.097 177.584 -0.306 0.000 1.254 150 A CA 0.569 52.557 52.037 -0.082 0.000 0.914 150 A CB -0.822 18.119 19.000 -0.099 0.000 0.998 150 A HN 1.475 nan 8.150 nan 0.000 0.515 151 H N -2.747 116.398 119.070 0.126 0.000 2.626 151 H HA -0.176 4.382 4.556 0.003 0.000 0.317 151 H C 0.397 175.807 175.328 0.136 0.000 1.140 151 H CA 0.701 56.836 56.048 0.144 0.000 1.134 151 H CB -2.447 27.369 29.762 0.090 0.000 1.486 151 H HN 0.814 nan 8.280 nan 0.000 0.417 152 V N -1.012 118.999 119.914 0.160 0.000 2.970 152 V HA 0.065 4.187 4.120 0.003 0.000 0.260 152 V C 2.266 178.641 176.094 0.468 0.000 1.100 152 V CA 1.574 63.950 62.300 0.128 0.000 1.122 152 V CB -0.826 30.819 31.823 -0.297 0.000 0.721 152 V HN 0.846 nan 8.190 nan 0.000 0.483 153 A N -0.170 122.974 122.820 0.541 0.000 1.933 153 A HA -0.133 4.189 4.320 0.003 0.000 0.218 153 A C 2.153 179.858 177.584 0.201 0.000 1.175 153 A CA 1.664 53.868 52.037 0.278 0.000 0.628 153 A CB -0.538 18.481 19.000 0.031 0.000 0.814 153 A HN 0.570 nan 8.150 nan 0.000 0.444 154 E N -0.159 120.162 120.200 0.202 0.000 2.110 154 E HA -0.202 4.150 4.350 0.003 0.000 0.193 154 E C 2.154 178.812 176.600 0.096 0.000 0.988 154 E CA 1.376 57.849 56.400 0.122 0.000 0.804 154 E CB -0.267 29.492 29.700 0.098 0.000 0.745 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.918 118.942 119.800 0.101 0.000 2.079 155 Q HA -0.144 4.198 4.340 0.003 0.000 0.200 155 Q C 1.932 177.870 176.000 -0.104 0.000 0.974 155 Q CA 1.581 57.351 55.803 -0.055 0.000 0.840 155 Q CB -0.265 28.368 28.738 -0.174 0.000 0.898 155 Q HN 0.333 nan 8.270 nan 0.000 0.430 156 W N 0.268 121.571 121.300 0.006 0.000 2.381 156 W HA -0.055 4.607 4.660 0.003 0.000 0.301 156 W C 2.411 178.950 176.519 0.035 0.000 1.205 156 W CA 0.895 58.248 57.345 0.012 0.000 1.285 156 W CB -0.048 29.417 29.460 0.009 0.000 1.133 156 W HN 0.075 nan 8.180 nan 0.000 0.521 157 R N 0.634 121.257 120.500 0.206 0.000 2.105 157 R HA -0.171 4.171 4.340 0.003 0.000 0.239 157 R C 2.186 178.489 176.300 0.005 0.000 1.135 157 R CA 1.759 57.905 56.100 0.077 0.000 0.967 157 R CB -0.533 29.779 30.300 0.021 0.000 0.861 157 R HN 0.123 nan 8.270 nan 0.000 0.442 158 A N -0.145 122.681 122.820 0.010 0.000 1.933 158 A HA -0.216 4.106 4.320 0.003 0.000 0.218 158 A C 1.977 179.549 177.584 -0.020 0.000 1.175 158 A CA 1.357 53.377 52.037 -0.029 0.000 0.628 158 A CB -0.770 18.216 19.000 -0.024 0.000 0.814 158 A HN 0.630 nan 8.150 nan 0.000 0.444 159 Y N 0.414 120.664 120.300 -0.083 0.000 2.153 159 Y HA -0.058 4.494 4.550 0.003 0.000 0.289 159 Y C 1.915 177.821 175.900 0.011 0.000 1.127 159 Y CA 1.731 59.791 58.100 -0.066 0.000 1.131 159 Y CB -0.343 38.023 38.460 -0.158 0.000 0.995 159 Y HN 0.176 nan 8.280 nan 0.000 0.505 160 L N 0.167 121.411 121.223 0.034 0.000 2.131 160 L HA -0.194 4.148 4.340 0.003 0.000 0.210 160 L C 2.061 178.813 176.870 -0.196 0.000 1.092 160 L CA 1.844 56.682 54.840 -0.003 0.000 0.759 160 L CB -0.438 41.751 42.059 0.216 0.000 0.903 160 L HN 0.330 nan 8.230 nan 0.000 0.435 161 E N -0.779 119.198 120.200 -0.372 0.000 2.340 161 E HA 0.031 4.382 4.350 0.003 0.000 0.194 161 E C 1.796 178.153 176.600 -0.405 0.000 0.996 161 E CA 0.483 56.448 56.400 -0.725 0.000 0.869 161 E CB 0.254 29.504 29.700 -0.751 0.000 0.835 161 E HN 0.504 nan 8.360 nan 0.000 0.493 162 G N 0.861 109.504 108.800 -0.261 0.000 2.543 162 G HA2 -0.100 3.862 3.960 0.003 0.000 0.221 162 G HA3 -0.100 3.862 3.960 0.003 0.000 0.221 162 G C 1.405 176.225 174.900 -0.133 0.000 1.902 162 G CA 0.525 45.526 45.100 -0.164 0.000 0.838 162 G HN 0.034 nan 8.290 nan 0.000 0.650 163 T N 0.484 114.968 114.554 -0.117 0.000 2.680 163 T HA -0.295 4.056 4.350 0.003 0.000 0.268 163 T C 2.287 176.935 174.700 -0.086 0.000 1.033 163 T CA 1.617 63.706 62.100 -0.019 0.000 1.152 163 T CB -0.808 68.065 68.868 0.007 0.000 0.859 163 T HN 0.365 nan 8.240 nan 0.000 0.452 164 c N 1.204 119.518 118.600 -0.477 0.000 2.413 164 c HA -0.086 4.486 4.570 0.003 0.000 0.277 164 c C 2.819 176.906 174.090 -0.006 0.000 1.228 164 c CA 0.942 57.092 56.329 -0.299 0.000 1.731 164 c CB -1.260 41.014 42.510 -0.393 0.000 2.042 164 c HN 0.451 nan 8.230 nan 0.000 0.468 165 V N 0.647 120.555 119.914 -0.009 0.000 2.343 165 V HA -0.205 3.917 4.120 0.003 0.000 0.247 165 V C 2.337 178.430 176.094 -0.002 0.000 1.051 165 V CA 2.458 64.790 62.300 0.053 0.000 1.036 165 V CB -0.955 30.923 31.823 0.091 0.000 0.654 165 V HN 0.594 nan 8.190 nan 0.000 0.451 166 E N -1.101 119.082 120.200 -0.028 0.000 2.106 166 E HA -0.209 4.143 4.350 0.003 0.000 0.192 166 E C 1.987 178.446 176.600 -0.236 0.000 0.984 166 E CA 1.585 57.916 56.400 -0.115 0.000 0.806 166 E CB -0.186 29.447 29.700 -0.112 0.000 0.750 166 E HN 0.723 nan 8.360 nan 0.000 0.458 167 W N 0.219 121.378 121.300 -0.234 0.000 2.494 167 W HA 0.006 4.668 4.660 0.002 0.000 0.286 167 W C 1.998 178.119 176.519 -0.664 0.000 1.218 167 W CA 0.060 57.125 57.345 -0.466 0.000 1.313 167 W CB -0.396 28.835 29.460 -0.383 0.000 1.105 167 W HN 0.109 nan 8.180 nan 0.000 0.561 168 L N 1.322 122.483 121.223 -0.104 0.000 2.042 168 L HA -0.177 4.165 4.340 0.003 0.000 0.210 168 L C 2.202 178.984 176.870 -0.147 0.000 1.076 168 L CA 1.950 56.768 54.840 -0.036 0.000 0.749 168 L CB -0.875 41.239 42.059 0.091 0.000 0.893 168 L HN -0.048 nan 8.230 nan 0.000 0.432 169 R N -0.865 119.536 120.500 -0.166 0.000 2.120 169 R HA -0.163 4.179 4.340 0.003 0.000 0.234 169 R C 2.456 178.604 176.300 -0.254 0.000 1.123 169 R CA 1.467 57.453 56.100 -0.190 0.000 0.975 169 R CB -0.434 29.773 30.300 -0.155 0.000 0.866 169 R HN 0.439 nan 8.270 nan 0.000 0.446 170 R N 0.135 120.423 120.500 -0.353 0.000 2.066 170 R HA -0.154 4.187 4.340 0.003 0.000 0.232 170 R C 1.715 177.884 176.300 -0.219 0.000 1.131 170 R CA 1.446 57.330 56.100 -0.360 0.000 0.955 170 R CB -0.171 29.781 30.300 -0.580 0.000 0.851 170 R HN 0.177 nan 8.270 nan 0.000 0.432 171 Y N 1.186 121.339 120.300 -0.244 0.000 2.181 171 Y HA -0.162 4.390 4.550 0.003 0.000 0.288 171 Y C 2.258 177.743 175.900 -0.691 0.000 1.146 171 Y CA 0.777 58.601 58.100 -0.460 0.000 1.164 171 Y CB -0.775 37.421 38.460 -0.440 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.486 120.536 121.223 -0.337 0.000 2.046 172 L HA -0.192 4.150 4.340 0.003 0.000 0.208 172 L C 2.505 179.161 176.870 -0.357 0.000 1.077 172 L CA 1.447 56.044 54.840 -0.406 0.000 0.747 172 L CB -0.412 41.411 42.059 -0.393 0.000 0.896 172 L HN 0.165 nan 8.230 nan 0.000 0.432 173 E N 0.153 120.188 120.200 -0.274 0.000 2.072 173 E HA -0.138 4.214 4.350 0.003 0.000 0.190 173 E C 1.807 178.293 176.600 -0.189 0.000 0.982 173 E CA 0.928 57.205 56.400 -0.205 0.000 0.803 173 E CB -0.113 29.487 29.700 -0.167 0.000 0.755 173 E HN 0.605 nan 8.360 nan 0.000 0.453 174 N N 0.097 118.678 118.700 -0.199 0.000 2.396 174 N HA -0.044 4.698 4.740 0.003 0.000 0.180 174 N C 1.032 176.435 175.510 -0.178 0.000 1.028 174 N CA 0.227 53.208 53.050 -0.114 0.000 0.893 174 N CB 0.222 38.713 38.487 0.008 0.000 0.967 174 N HN -0.037 nan 8.380 nan 0.000 0.440 175 G N 0.000 108.479 108.800 -0.535 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 175 G CA 0.000 44.635 45.100 -0.776 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925