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 1hfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.079 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 2 G N 0.063 108.842 108.800 -0.034 0.000 2.735 2 G HA2 0.358 4.309 3.960 -0.015 0.000 0.192 2 G HA3 0.358 4.309 3.960 -0.015 0.000 0.192 2 G C 0.095 174.963 174.900 -0.053 0.000 1.547 2 G CA 0.560 45.641 45.100 -0.032 0.000 1.080 2 G HN 0.411 nan 8.290 nan 0.000 0.569 3 S N -0.714 114.937 115.700 -0.082 0.000 2.562 3 S HA 0.299 4.760 4.470 -0.015 0.000 0.281 3 S C -0.377 174.078 174.600 -0.241 0.000 1.333 3 S CA -0.215 57.907 58.200 -0.131 0.000 1.052 3 S CB 0.907 64.026 63.200 -0.135 0.000 0.884 3 S HN 0.463 nan 8.310 nan 0.000 0.506 4 L N 5.183 126.273 121.223 -0.223 0.000 2.305 4 L HA 0.580 4.911 4.340 -0.015 0.000 0.284 4 L C -0.760 175.944 176.870 -0.276 0.000 1.013 4 L CA -0.065 54.626 54.840 -0.248 0.000 0.819 4 L CB 0.854 42.810 42.059 -0.172 0.000 1.227 4 L HN 0.525 nan 8.230 nan 0.000 0.417 5 N N 3.593 122.072 118.700 -0.367 0.000 2.357 5 N HA 0.585 5.315 4.740 -0.015 0.000 0.284 5 N C -1.566 173.923 175.510 -0.035 0.000 1.236 5 N CA -0.404 52.461 53.050 -0.307 0.000 0.774 5 N CB 2.019 39.832 38.487 -1.124 0.000 1.534 5 N HN 0.513 nan 8.380 nan 0.000 0.478 6 C N 0.805 120.238 119.300 0.222 0.000 2.614 6 C HA 0.696 5.147 4.460 -0.015 0.000 0.320 6 C C 0.147 175.477 174.990 0.567 0.000 1.200 6 C CA -0.699 58.555 59.018 0.393 0.000 1.700 6 C CB 0.913 28.939 27.740 0.475 0.000 2.275 6 C HN 0.709 nan 8.230 nan 0.000 0.492 7 I N 2.108 123.026 120.570 0.579 0.000 2.571 7 I HA 0.750 4.911 4.170 -0.015 0.000 0.289 7 I C -1.303 175.104 176.117 0.484 0.000 1.115 7 I CA -0.147 61.456 61.300 0.506 0.000 1.045 7 I CB 1.322 39.524 38.000 0.336 0.000 1.238 7 I HN 0.537 nan 8.210 nan 0.000 0.424 8 V N 6.575 126.653 119.914 0.273 0.000 3.012 8 V HA 0.898 5.009 4.120 -0.015 0.000 0.307 8 V C -1.322 174.769 176.094 -0.004 0.000 1.166 8 V CA -0.174 62.155 62.300 0.049 0.000 0.974 8 V CB 2.163 33.664 31.823 -0.536 0.000 1.040 8 V HN 0.837 nan 8.190 nan 0.000 0.428 9 A N 4.684 127.512 122.820 0.013 0.000 2.291 9 A HA 0.849 5.160 4.320 -0.015 0.000 0.311 9 A C -1.063 176.546 177.584 0.042 0.000 1.224 9 A CA -0.352 51.683 52.037 -0.003 0.000 0.821 9 A CB 1.442 20.481 19.000 0.065 0.000 1.172 9 A HN 1.651 nan 8.150 nan 0.000 0.494 10 V N 3.345 123.201 119.914 -0.096 0.000 2.789 10 V HA 0.735 4.846 4.120 -0.015 0.000 0.311 10 V C 0.321 176.388 176.094 -0.045 0.000 1.073 10 V CA 0.077 62.384 62.300 0.012 0.000 0.921 10 V CB 2.247 34.016 31.823 -0.090 0.000 1.009 10 V HN 1.363 nan 8.190 nan 0.000 0.426 11 S N 4.327 120.116 115.700 0.149 0.000 2.624 11 S HA 0.225 4.686 4.470 -0.015 0.000 0.263 11 S C 0.883 175.557 174.600 0.123 0.000 1.287 11 S CA 0.083 58.381 58.200 0.164 0.000 0.990 11 S CB 1.127 64.617 63.200 0.484 0.000 0.950 11 S HN 0.871 nan 8.310 nan 0.000 0.561 12 Q N 0.975 120.829 119.800 0.090 0.000 2.181 12 Q HA -0.166 4.165 4.340 -0.015 0.000 0.205 12 Q C 1.078 177.137 176.000 0.098 0.000 0.980 12 Q CA 1.557 57.397 55.803 0.062 0.000 0.862 12 Q CB -0.355 28.396 28.738 0.021 0.000 0.905 12 Q HN 0.894 nan 8.270 nan 0.000 0.429 13 N N -0.646 118.145 118.700 0.151 0.000 2.362 13 N HA -0.053 4.678 4.740 -0.015 0.000 0.204 13 N C 0.039 175.724 175.510 0.292 0.000 1.166 13 N CA 0.186 53.352 53.050 0.193 0.000 0.831 13 N CB 0.308 38.918 38.487 0.205 0.000 1.008 13 N HN 0.102 nan 8.380 nan 0.000 0.472 14 M N -1.457 118.300 119.600 0.261 0.000 2.872 14 M HA -0.116 4.355 4.480 -0.015 0.000 0.200 14 M C 0.383 176.904 176.300 0.367 0.000 0.582 14 M CA 0.579 56.064 55.300 0.308 0.000 0.706 14 M CB -2.388 30.396 32.600 0.307 0.000 2.560 14 M HN 0.359 nan 8.290 nan 0.000 0.476 15 G N 1.058 110.016 108.800 0.263 0.000 2.380 15 G HA2 0.527 4.478 3.960 -0.015 0.000 0.262 15 G HA3 0.527 4.478 3.960 -0.015 0.000 0.262 15 G C 0.963 175.893 174.900 0.049 0.000 1.243 15 G CA -0.077 45.014 45.100 -0.016 0.000 0.865 15 G HN 0.718 nan 8.290 nan 0.000 0.513 16 I N 0.140 120.648 120.570 -0.103 0.000 4.288 16 I HA 0.568 4.729 4.170 -0.015 0.000 0.331 16 I C 0.720 176.705 176.117 -0.221 0.000 1.322 16 I CA -0.139 61.127 61.300 -0.057 0.000 1.149 16 I CB 0.859 38.876 38.000 0.028 0.000 1.112 16 I HN 0.557 nan 8.210 nan 0.000 0.403 17 G N 0.954 109.583 108.800 -0.285 0.000 2.646 17 G HA2 0.543 4.494 3.960 -0.015 0.000 0.291 17 G HA3 0.543 4.494 3.960 -0.015 0.000 0.291 17 G C -2.073 172.661 174.900 -0.278 0.000 1.445 17 G CA -0.743 44.180 45.100 -0.294 0.000 0.814 17 G HN 0.078 nan 8.290 nan 0.000 0.495 18 K N 0.661 120.915 120.400 -0.243 0.000 2.535 18 K HA 0.314 4.625 4.320 -0.015 0.000 0.250 18 K C -0.255 176.269 176.600 -0.127 0.000 0.948 18 K CA -0.715 55.467 56.287 -0.174 0.000 0.796 18 K CB 0.863 33.266 32.500 -0.163 0.000 1.216 18 K HN 0.492 nan 8.250 nan 0.000 0.432 19 N N 2.583 121.234 118.700 -0.082 0.000 2.699 19 N HA -0.230 4.501 4.740 -0.015 0.000 0.256 19 N C 0.508 175.978 175.510 -0.065 0.000 0.993 19 N CA 1.660 54.674 53.050 -0.062 0.000 0.759 19 N CB -1.155 37.299 38.487 -0.054 0.000 0.906 19 N HN 1.107 nan 8.380 nan 0.000 0.541 20 G N -1.674 107.089 108.800 -0.061 0.000 2.184 20 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.264 20 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.264 20 G C -0.112 174.738 174.900 -0.083 0.000 0.975 20 G CA 0.850 45.919 45.100 -0.051 0.000 0.642 20 G HN 0.709 nan 8.290 nan 0.000 0.536 21 D N -1.534 118.786 120.400 -0.134 0.000 2.798 21 D HA 0.600 5.231 4.640 -0.015 0.000 0.308 21 D C 0.071 176.193 176.300 -0.297 0.000 1.187 21 D CA -0.801 53.091 54.000 -0.180 0.000 1.033 21 D CB 0.590 41.293 40.800 -0.161 0.000 1.445 21 D HN -0.044 nan 8.370 nan 0.000 0.550 22 L N 1.742 122.722 121.223 -0.406 0.000 2.417 22 L HA 0.285 4.616 4.340 -0.015 0.000 0.268 22 L C -1.259 175.066 176.870 -0.908 0.000 1.158 22 L CA -1.166 53.202 54.840 -0.786 0.000 0.819 22 L CB 0.280 41.827 42.059 -0.853 0.000 1.112 22 L HN 0.343 nan 8.230 nan 0.000 0.458 23 P HA -0.026 nan 4.420 nan 0.000 0.236 23 P C -0.800 175.973 177.300 -0.880 0.000 1.177 23 P CA 0.522 63.161 63.100 -0.769 0.000 0.773 23 P CB 0.140 31.564 31.700 -0.461 0.000 0.878 24 W N -0.015 120.856 121.300 -0.715 0.000 2.762 24 W HA 0.686 5.336 4.660 -0.016 0.000 0.355 24 W C -2.543 173.747 176.519 -0.381 0.000 1.124 24 W CA -2.942 53.862 57.345 -0.900 0.000 1.141 24 W CB -1.136 27.498 29.460 -1.376 0.000 1.432 24 W HN -0.356 nan 8.180 nan 0.000 0.586 25 P HA 0.151 nan 4.420 nan 0.000 0.271 25 P C -2.306 175.071 177.300 0.130 0.000 1.233 25 P CA -0.717 62.408 63.100 0.042 0.000 0.789 25 P CB 0.200 31.947 31.700 0.077 0.000 0.951 26 P HA 0.227 nan 4.420 nan 0.000 0.271 26 P C -0.645 176.783 177.300 0.214 0.000 1.216 26 P CA 0.320 63.565 63.100 0.242 0.000 0.776 26 P CB 0.297 32.135 31.700 0.229 0.000 0.881 27 L N 3.355 124.691 121.223 0.188 0.000 2.384 27 L HA 0.406 4.736 4.340 -0.015 0.000 0.261 27 L C 1.829 178.797 176.870 0.164 0.000 1.024 27 L CA -0.460 54.420 54.840 0.066 0.000 0.899 27 L CB 1.080 43.031 42.059 -0.180 0.000 1.243 27 L HN 0.357 nan 8.230 nan 0.000 0.449 28 R N 1.899 122.547 120.500 0.247 0.000 2.139 28 R HA -0.143 4.188 4.340 -0.015 0.000 0.243 28 R C 0.899 177.350 176.300 0.252 0.000 1.145 28 R CA 1.670 57.939 56.100 0.281 0.000 0.976 28 R CB 0.228 30.635 30.300 0.178 0.000 0.866 28 R HN 0.656 nan 8.270 nan 0.000 0.449 29 N N 0.184 119.015 118.700 0.218 0.000 2.299 29 N HA -0.088 4.643 4.740 -0.015 0.000 0.187 29 N C 1.173 176.858 175.510 0.291 0.000 1.099 29 N CA 0.223 53.425 53.050 0.254 0.000 0.867 29 N CB 0.240 38.886 38.487 0.265 0.000 0.974 29 N HN 0.261 nan 8.380 nan 0.000 0.477 30 E N 0.651 120.940 120.200 0.147 0.000 2.158 30 E HA -0.006 4.334 4.350 -0.015 0.000 0.191 30 E C 1.057 177.726 176.600 0.114 0.000 0.982 30 E CA 0.544 56.965 56.400 0.036 0.000 0.823 30 E CB -0.002 29.419 29.700 -0.466 0.000 0.766 30 E HN 0.176 nan 8.360 nan 0.000 0.468 31 F N 0.810 120.862 119.950 0.169 0.000 2.234 31 F HA 0.087 4.605 4.527 -0.015 0.000 0.296 31 F C 2.597 178.505 175.800 0.180 0.000 1.089 31 F CA 0.751 58.836 58.000 0.143 0.000 1.343 31 F CB -0.151 38.883 39.000 0.056 0.000 1.040 31 F HN -0.077 nan 8.300 nan 0.000 0.498 32 R N -1.123 119.579 120.500 0.337 0.000 2.081 32 R HA -0.219 4.112 4.340 -0.015 0.000 0.235 32 R C 2.155 178.547 176.300 0.152 0.000 1.131 32 R CA 1.752 57.982 56.100 0.216 0.000 0.960 32 R CB -0.841 29.572 30.300 0.189 0.000 0.856 32 R HN 0.350 nan 8.270 nan 0.000 0.436 33 Y N 0.602 120.942 120.300 0.066 0.000 2.163 33 Y HA -0.251 4.289 4.550 -0.016 0.000 0.288 33 Y C 2.048 177.887 175.900 -0.102 0.000 1.136 33 Y CA 1.410 59.466 58.100 -0.072 0.000 1.147 33 Y CB -0.633 37.753 38.460 -0.123 0.000 0.987 33 Y HN 0.002 nan 8.280 nan 0.000 0.509 34 F N 1.521 121.359 119.950 -0.188 0.000 2.120 34 F HA -0.310 4.207 4.527 -0.016 0.000 0.300 34 F C 2.604 178.205 175.800 -0.331 0.000 1.095 34 F CA 2.539 60.382 58.000 -0.261 0.000 1.249 34 F CB -0.718 38.261 39.000 -0.036 0.000 0.995 34 F HN 0.318 nan 8.300 nan 0.000 0.480 35 Q N 0.430 120.158 119.800 -0.121 0.000 2.137 35 Q HA -0.196 4.135 4.340 -0.015 0.000 0.198 35 Q C 2.507 178.302 176.000 -0.341 0.000 0.960 35 Q CA 1.279 56.965 55.803 -0.196 0.000 0.847 35 Q CB -0.348 28.422 28.738 0.054 0.000 0.915 35 Q HN 0.574 nan 8.270 nan 0.000 0.448 36 R N -0.288 120.023 120.500 -0.316 0.000 2.062 36 R HA -0.101 4.230 4.340 -0.015 0.000 0.231 36 R C 2.249 178.273 176.300 -0.460 0.000 1.136 36 R CA 1.536 57.459 56.100 -0.295 0.000 0.948 36 R CB -0.126 30.054 30.300 -0.201 0.000 0.845 36 R HN 0.258 nan 8.270 nan 0.000 0.430 37 M N 0.968 120.135 119.600 -0.722 0.000 2.065 37 M HA -0.134 4.337 4.480 -0.015 0.000 0.259 37 M C 2.480 178.057 176.300 -1.205 0.000 1.069 37 M CA 2.515 57.253 55.300 -0.936 0.000 1.110 37 M CB -1.366 30.460 32.600 -1.290 0.000 1.328 37 M HN 0.402 nan 8.290 nan 0.000 0.405 38 T N -2.993 110.691 114.554 -1.450 0.000 2.904 38 T HA -0.049 4.292 4.350 -0.015 0.000 0.267 38 T C 1.722 176.043 174.700 -0.632 0.000 1.059 38 T CA 1.771 62.999 62.100 -1.453 0.000 1.137 38 T CB -0.701 67.363 68.868 -1.339 0.000 0.879 38 T HN 0.303 nan 8.240 nan 0.000 0.467 39 T N 1.693 115.979 114.554 -0.447 0.000 2.937 39 T HA 0.078 4.419 4.350 -0.015 0.000 0.260 39 T C 0.920 175.540 174.700 -0.132 0.000 1.051 39 T CA 0.697 62.668 62.100 -0.215 0.000 1.141 39 T CB -0.431 68.342 68.868 -0.159 0.000 0.879 39 T HN 0.402 nan 8.240 nan 0.000 0.459 40 T N 3.218 117.683 114.554 -0.148 0.000 2.784 40 T HA 0.239 4.580 4.350 -0.015 0.000 0.291 40 T C 0.143 174.847 174.700 0.006 0.000 0.942 40 T CA -0.019 62.046 62.100 -0.058 0.000 1.161 40 T CB 0.541 69.370 68.868 -0.066 0.000 0.885 40 T HN 0.151 nan 8.240 nan 0.000 0.534 41 S N 2.050 117.759 115.700 0.014 0.000 2.554 41 S HA 0.271 4.731 4.470 -0.015 0.000 0.278 41 S C 1.390 176.011 174.600 0.034 0.000 1.242 41 S CA -0.858 57.364 58.200 0.037 0.000 1.051 41 S CB 0.638 63.853 63.200 0.026 0.000 0.986 41 S HN 0.717 nan 8.310 nan 0.000 0.502 42 S N 2.595 118.320 115.700 0.042 0.000 2.603 42 S HA 0.203 4.664 4.470 -0.015 0.000 0.220 42 S C 0.175 174.790 174.600 0.024 0.000 0.967 42 S CA -0.284 57.938 58.200 0.037 0.000 0.920 42 S CB -0.172 63.055 63.200 0.044 0.000 0.773 42 S HN 0.459 nan 8.310 nan 0.000 0.529 43 V N 3.220 123.145 119.914 0.018 0.000 2.686 43 V HA 0.303 4.414 4.120 -0.015 0.000 0.306 43 V C -0.222 175.877 176.094 0.009 0.000 1.065 43 V CA -1.147 61.160 62.300 0.012 0.000 0.894 43 V CB 2.044 33.873 31.823 0.010 0.000 1.004 43 V HN 0.450 nan 8.190 nan 0.000 0.424 44 E N 3.235 123.439 120.200 0.006 0.000 2.413 44 E HA 0.269 4.610 4.350 -0.015 0.000 0.263 44 E C 0.900 177.501 176.600 0.003 0.000 1.015 44 E CA 0.592 56.994 56.400 0.004 0.000 0.916 44 E CB 0.937 30.639 29.700 0.003 0.000 0.947 44 E HN 1.317 nan 8.360 nan 0.000 0.440 45 G N 2.646 111.447 108.800 0.002 0.000 2.148 45 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.254 45 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.254 45 G C -0.035 174.864 174.900 -0.000 0.000 0.981 45 G CA 0.714 45.814 45.100 0.000 0.000 0.670 45 G HN 0.540 nan 8.290 nan 0.000 0.528 46 K N -0.595 119.806 120.400 0.002 0.000 2.295 46 K HA 0.708 5.018 4.320 -0.015 0.000 0.239 46 K C -0.053 176.551 176.600 0.006 0.000 0.991 46 K CA -0.691 55.597 56.287 0.003 0.000 0.845 46 K CB 1.692 34.195 32.500 0.005 0.000 1.197 46 K HN 0.214 nan 8.250 nan 0.000 0.441 47 Q N 0.629 120.434 119.800 0.009 0.000 2.451 47 Q HA 0.323 4.654 4.340 -0.015 0.000 0.281 47 Q C -1.261 174.759 176.000 0.033 0.000 1.099 47 Q CA -0.990 54.823 55.803 0.016 0.000 0.806 47 Q CB 1.992 30.737 28.738 0.011 0.000 1.419 47 Q HN 0.416 nan 8.270 nan 0.000 0.427 48 N N 1.144 119.877 118.700 0.056 0.000 2.524 48 N HA 0.321 5.052 4.740 -0.015 0.000 0.283 48 N C -1.175 174.396 175.510 0.101 0.000 1.142 48 N CA -0.399 52.717 53.050 0.109 0.000 0.984 48 N CB 0.851 39.456 38.487 0.197 0.000 1.155 48 N HN 0.364 nan 8.380 nan 0.000 0.467 49 L N 2.256 123.539 121.223 0.100 0.000 2.307 49 L HA 0.503 4.834 4.340 -0.015 0.000 0.282 49 L C -0.674 176.280 176.870 0.139 0.000 1.051 49 L CA -0.771 54.126 54.840 0.094 0.000 0.804 49 L CB 1.108 43.185 42.059 0.029 0.000 1.197 49 L HN 0.351 nan 8.230 nan 0.000 0.431 50 V N 3.838 123.841 119.914 0.149 0.000 2.444 50 V HA 0.605 4.716 4.120 -0.015 0.000 0.294 50 V C -0.269 175.906 176.094 0.135 0.000 1.022 50 V CA -0.657 61.744 62.300 0.168 0.000 0.850 50 V CB 1.321 33.249 31.823 0.175 0.000 0.992 50 V HN 0.668 nan 8.190 nan 0.000 0.426 51 I N 7.276 127.908 120.570 0.104 0.000 2.321 51 I HA 0.607 4.768 4.170 -0.015 0.000 0.291 51 I C 0.169 176.317 176.117 0.051 0.000 0.998 51 I CA -0.385 60.948 61.300 0.056 0.000 1.227 51 I CB 1.607 39.615 38.000 0.013 0.000 1.368 51 I HN 0.839 nan 8.210 nan 0.000 0.466 52 M N 4.396 124.026 119.600 0.050 0.000 2.667 52 M HA 0.770 5.241 4.480 -0.015 0.000 0.286 52 M C -0.455 175.867 176.300 0.036 0.000 1.270 52 M CA -0.720 54.610 55.300 0.050 0.000 0.826 52 M CB 1.965 34.636 32.600 0.118 0.000 1.743 52 M HN 0.429 nan 8.290 nan 0.000 0.460 53 G N 0.516 109.345 108.800 0.047 0.000 2.502 53 G HA2 0.331 4.281 3.960 -0.015 0.000 0.305 53 G HA3 0.331 4.281 3.960 -0.015 0.000 0.305 53 G C 0.095 175.053 174.900 0.098 0.000 1.190 53 G CA -0.595 44.539 45.100 0.057 0.000 0.933 53 G HN 0.999 nan 8.290 nan 0.000 0.503 54 K N -0.299 120.167 120.400 0.109 0.000 2.044 54 K HA -0.135 4.176 4.320 -0.015 0.000 0.210 54 K C 2.224 179.007 176.600 0.306 0.000 1.049 54 K CA 1.668 58.069 56.287 0.190 0.000 0.927 54 K CB -0.083 32.543 32.500 0.209 0.000 0.713 54 K HN 0.451 nan 8.250 nan 0.000 0.443 55 K N -0.374 120.171 120.400 0.241 0.000 2.365 55 K HA -0.061 4.250 4.320 -0.015 0.000 0.199 55 K C 1.650 178.359 176.600 0.182 0.000 1.045 55 K CA 1.204 57.635 56.287 0.240 0.000 0.962 55 K CB 0.185 32.771 32.500 0.143 0.000 0.759 55 K HN 0.173 nan 8.250 nan 0.000 0.469 56 T N 0.592 115.235 114.554 0.148 0.000 2.737 56 T HA -0.177 4.164 4.350 -0.015 0.000 0.265 56 T C 1.177 175.930 174.700 0.088 0.000 1.038 56 T CA 1.068 63.230 62.100 0.103 0.000 1.144 56 T CB -0.286 68.643 68.868 0.100 0.000 0.866 56 T HN 0.478 nan 8.240 nan 0.000 0.434 57 W N 1.231 122.469 121.300 -0.103 0.000 2.317 57 W HA -0.226 4.424 4.660 -0.016 0.000 0.318 57 W C 1.513 177.837 176.519 -0.324 0.000 1.227 57 W CA 1.141 58.331 57.345 -0.259 0.000 1.269 57 W CB -0.639 28.578 29.460 -0.405 0.000 1.155 57 W HN 0.235 nan 8.180 nan 0.000 0.484 58 F N 1.763 121.730 119.950 0.029 0.000 2.451 58 F HA -0.171 4.347 4.527 -0.015 0.000 0.299 58 F C 2.909 178.624 175.800 -0.142 0.000 1.101 58 F CA 1.739 59.684 58.000 -0.093 0.000 1.436 58 F CB -1.047 37.983 39.000 0.049 0.000 1.074 58 F HN -0.096 nan 8.300 nan 0.000 0.553 59 S N -0.408 115.296 115.700 0.006 0.000 2.522 59 S HA 0.030 4.491 4.470 -0.015 0.000 0.227 59 S C 0.695 175.213 174.600 -0.137 0.000 0.986 59 S CA 0.085 58.257 58.200 -0.047 0.000 0.929 59 S CB -0.819 62.361 63.200 -0.032 0.000 0.769 59 S HN 0.196 nan 8.310 nan 0.000 0.529 60 I N 3.082 123.505 120.570 -0.244 0.000 2.365 60 I HA 0.347 4.507 4.170 -0.015 0.000 0.291 60 I C -2.357 173.581 176.117 -0.299 0.000 1.004 60 I CA -2.891 58.231 61.300 -0.297 0.000 1.311 60 I CB 1.000 38.754 38.000 -0.410 0.000 1.401 60 I HN -0.004 nan 8.210 nan 0.000 0.491 61 P HA -0.074 nan 4.420 nan 0.000 0.264 61 P C 0.516 177.673 177.300 -0.238 0.000 1.183 61 P CA 0.195 63.169 63.100 -0.209 0.000 0.763 61 P CB 0.563 32.145 31.700 -0.196 0.000 0.807 62 E N 3.464 123.551 120.200 -0.189 0.000 2.209 62 E HA -0.250 4.091 4.350 -0.015 0.000 0.196 62 E C 1.543 178.048 176.600 -0.159 0.000 0.993 62 E CA 1.216 57.508 56.400 -0.180 0.000 0.819 62 E CB 0.018 29.662 29.700 -0.093 0.000 0.745 62 E HN 0.443 nan 8.360 nan 0.000 0.477 63 K N -0.325 119.993 120.400 -0.137 0.000 2.366 63 K HA -0.038 4.272 4.320 -0.015 0.000 0.198 63 K C 0.647 177.176 176.600 -0.118 0.000 1.044 63 K CA 0.722 56.944 56.287 -0.108 0.000 0.973 63 K CB 0.202 32.646 32.500 -0.094 0.000 0.767 63 K HN -0.010 nan 8.250 nan 0.000 0.475 64 N N 1.231 119.834 118.700 -0.162 0.000 2.273 64 N HA 0.092 4.823 4.740 -0.015 0.000 0.231 64 N C -0.862 174.539 175.510 -0.182 0.000 1.134 64 N CA -0.007 52.952 53.050 -0.151 0.000 0.856 64 N CB 0.666 39.045 38.487 -0.180 0.000 1.068 64 N HN 0.152 nan 8.380 nan 0.000 0.510 65 R N 1.466 121.831 120.500 -0.225 0.000 2.437 65 R HA 0.369 4.699 4.340 -0.015 0.000 0.310 65 R C -2.244 174.002 176.300 -0.089 0.000 0.955 65 R CA -1.461 54.442 56.100 -0.327 0.000 0.851 65 R CB 1.726 31.632 30.300 -0.658 0.000 1.161 65 R HN 0.031 nan 8.270 nan 0.000 0.446 66 P HA 0.031 nan 4.420 nan 0.000 0.272 66 P C -0.446 176.901 177.300 0.078 0.000 1.230 66 P CA -0.237 62.952 63.100 0.148 0.000 0.788 66 P CB 0.803 32.565 31.700 0.103 0.000 0.949 67 L N 1.496 122.787 121.223 0.112 0.000 2.534 67 L HA 0.044 4.375 4.340 -0.015 0.000 0.271 67 L C 1.349 178.284 176.870 0.108 0.000 1.178 67 L CA -0.095 54.800 54.840 0.092 0.000 0.907 67 L CB -0.397 41.749 42.059 0.145 0.000 1.164 67 L HN 0.434 nan 8.230 nan 0.000 0.482 68 K N 2.082 122.522 120.400 0.067 0.000 2.298 68 K HA 0.502 4.813 4.320 -0.015 0.000 0.280 68 K C 0.843 177.470 176.600 0.044 0.000 1.032 68 K CA 0.053 56.379 56.287 0.064 0.000 0.958 68 K CB 1.094 33.616 32.500 0.036 0.000 0.978 68 K HN 0.719 nan 8.250 nan 0.000 0.472 69 G N 1.901 110.730 108.800 0.049 0.000 2.157 69 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.248 69 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.248 69 G C -0.317 174.599 174.900 0.027 0.000 0.979 69 G CA 0.083 45.196 45.100 0.022 0.000 0.650 69 G HN 0.647 nan 8.290 nan 0.000 0.529 70 R N -0.942 119.599 120.500 0.068 0.000 2.854 70 R HA 0.730 5.061 4.340 -0.015 0.000 0.271 70 R C -0.209 176.181 176.300 0.149 0.000 0.994 70 R CA -1.033 55.117 56.100 0.084 0.000 0.945 70 R CB 1.537 31.886 30.300 0.081 0.000 1.194 70 R HN 0.157 nan 8.270 nan 0.000 0.476 71 I N 1.844 122.507 120.570 0.154 0.000 2.325 71 I HA 0.160 4.321 4.170 -0.015 0.000 0.291 71 I C -0.197 176.123 176.117 0.337 0.000 1.019 71 I CA -0.071 61.368 61.300 0.233 0.000 1.302 71 I CB 0.791 38.881 38.000 0.149 0.000 1.401 71 I HN 0.345 nan 8.210 nan 0.000 0.485 72 N N 8.063 127.088 118.700 0.542 0.000 2.437 72 N HA 0.419 5.150 4.740 -0.015 0.000 0.259 72 N C -1.064 174.539 175.510 0.154 0.000 0.983 72 N CA -0.520 52.684 53.050 0.257 0.000 0.937 72 N CB 2.221 40.796 38.487 0.147 0.000 1.122 72 N HN 0.423 nan 8.380 nan 0.000 0.499 73 L N 3.120 124.413 121.223 0.118 0.000 2.341 73 L HA 0.531 4.862 4.340 -0.015 0.000 0.278 73 L C -0.988 175.864 176.870 -0.030 0.000 1.005 73 L CA -0.762 54.122 54.840 0.073 0.000 0.818 73 L CB 1.513 43.635 42.059 0.106 0.000 1.259 73 L HN 0.134 nan 8.230 nan 0.000 0.418 74 V N 5.707 125.544 119.914 -0.128 0.000 2.483 74 V HA 0.385 4.496 4.120 -0.015 0.000 0.295 74 V C 0.065 176.113 176.094 -0.078 0.000 1.035 74 V CA -0.594 61.608 62.300 -0.165 0.000 0.896 74 V CB 1.699 33.282 31.823 -0.401 0.000 0.986 74 V HN 0.608 nan 8.190 nan 0.000 0.447 75 L N 3.791 124.993 121.223 -0.035 0.000 2.264 75 L HA 0.690 5.021 4.340 -0.015 0.000 0.289 75 L C 0.065 176.933 176.870 -0.003 0.000 1.044 75 L CA 0.267 55.100 54.840 -0.012 0.000 0.807 75 L CB 1.553 43.612 42.059 0.001 0.000 1.192 75 L HN 0.795 nan 8.230 nan 0.000 0.425 76 S N 2.511 118.211 115.700 -0.001 0.000 2.543 76 S HA 0.425 4.886 4.470 -0.015 0.000 0.274 76 S C -0.024 174.584 174.600 0.013 0.000 1.149 76 S CA -0.669 57.538 58.200 0.012 0.000 0.866 76 S CB 1.640 64.847 63.200 0.012 0.000 1.111 76 S HN 0.715 nan 8.310 nan 0.000 0.457 77 R N 1.290 121.801 120.500 0.019 0.000 2.335 77 R HA 0.291 4.622 4.340 -0.015 0.000 0.210 77 R C 1.177 177.487 176.300 0.016 0.000 0.892 77 R CA 0.151 56.261 56.100 0.017 0.000 1.048 77 R CB 0.298 30.610 30.300 0.019 0.000 1.067 77 R HN 0.632 nan 8.270 nan 0.000 0.524 78 E N 0.423 120.635 120.200 0.020 0.000 2.201 78 E HA 0.095 4.436 4.350 -0.015 0.000 0.193 78 E C 0.133 176.744 176.600 0.018 0.000 0.957 78 E CA 0.130 56.542 56.400 0.020 0.000 0.858 78 E CB 0.416 30.130 29.700 0.025 0.000 0.816 78 E HN 0.145 nan 8.360 nan 0.000 0.475 79 L N 1.762 122.997 121.223 0.020 0.000 2.439 79 L HA 0.070 4.401 4.340 -0.015 0.000 0.269 79 L C 1.448 178.320 176.870 0.003 0.000 1.179 79 L CA 0.165 55.014 54.840 0.015 0.000 0.828 79 L CB 0.658 42.725 42.059 0.014 0.000 1.106 79 L HN -0.060 nan 8.230 nan 0.000 0.467 80 K N 1.205 121.605 120.400 -0.000 0.000 2.276 80 K HA 0.058 4.369 4.320 -0.015 0.000 0.198 80 K C 0.059 176.651 176.600 -0.014 0.000 1.052 80 K CA 0.529 56.813 56.287 -0.004 0.000 0.984 80 K CB 0.479 32.978 32.500 -0.002 0.000 0.836 80 K HN 0.704 nan 8.250 nan 0.000 0.490 81 E N 0.783 120.969 120.200 -0.023 0.000 2.393 81 E HA 0.361 4.702 4.350 -0.015 0.000 0.273 81 E C -2.959 173.595 176.600 -0.076 0.000 0.918 81 E CA -2.669 53.704 56.400 -0.045 0.000 0.773 81 E CB 1.623 31.298 29.700 -0.041 0.000 1.275 81 E HN -0.289 nan 8.360 nan 0.000 0.451 82 P HA 0.087 nan 4.420 nan 0.000 0.265 82 P C -2.350 174.821 177.300 -0.215 0.000 1.187 82 P CA -0.572 62.396 63.100 -0.220 0.000 0.766 82 P CB -0.310 31.233 31.700 -0.262 0.000 0.820 83 P HA 0.045 nan 4.420 nan 0.000 0.272 83 P C -0.446 176.807 177.300 -0.079 0.000 1.240 83 P CA -0.320 62.710 63.100 -0.118 0.000 0.791 83 P CB 0.226 31.852 31.700 -0.124 0.000 0.978 84 Q N 0.439 120.288 119.800 0.082 0.000 2.269 84 Q HA 0.218 4.549 4.340 -0.015 0.000 0.300 84 Q C 1.082 177.184 176.000 0.171 0.000 1.070 84 Q CA 1.375 57.233 55.803 0.091 0.000 0.957 84 Q CB -0.709 28.105 28.738 0.126 0.000 1.131 84 Q HN 0.816 nan 8.270 nan 0.000 0.377 85 G N 2.215 111.061 108.800 0.076 0.000 2.317 85 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.227 85 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.227 85 G C 0.228 175.069 174.900 -0.099 0.000 1.042 85 G CA -0.033 45.138 45.100 0.119 0.000 0.623 85 G HN 1.172 nan 8.290 nan 0.000 0.509 86 A N 0.267 122.850 122.820 -0.396 0.000 2.386 86 A HA 0.630 4.941 4.320 -0.015 0.000 0.248 86 A C 1.067 178.305 177.584 -0.577 0.000 1.082 86 A CA 0.811 52.387 52.037 -0.768 0.000 0.789 86 A CB 0.133 18.474 19.000 -1.099 0.000 1.025 86 A HN 0.502 nan 8.150 nan 0.000 0.490 87 H N 0.208 119.122 119.070 -0.259 0.000 2.557 87 H HA 0.273 4.820 4.556 -0.016 0.000 0.281 87 H C -0.688 174.198 175.328 -0.736 0.000 0.990 87 H CA 0.634 56.452 56.048 -0.384 0.000 1.278 87 H CB 0.302 29.937 29.762 -0.212 0.000 1.451 87 H HN 0.562 nan 8.280 nan 0.000 0.516 88 F N 0.252 120.168 119.950 -0.057 0.000 2.613 88 F HA 0.437 4.956 4.527 -0.014 0.000 0.310 88 F C -0.842 174.881 175.800 -0.128 0.000 1.085 88 F CA -1.100 56.861 58.000 -0.064 0.000 0.945 88 F CB 2.589 41.578 39.000 -0.019 0.000 1.298 88 F HN -0.190 nan 8.300 nan 0.000 0.455 89 L N 1.403 122.695 121.223 0.114 0.000 2.431 89 L HA 0.860 5.191 4.340 -0.015 0.000 0.266 89 L C -1.213 175.685 176.870 0.048 0.000 0.978 89 L CA 0.115 54.960 54.840 0.008 0.000 0.822 89 L CB 2.106 44.135 42.059 -0.051 0.000 1.310 89 L HN 0.525 nan 8.230 nan 0.000 0.409 90 S N 3.247 118.959 115.700 0.020 0.000 2.595 90 S HA 0.559 5.020 4.470 -0.015 0.000 0.281 90 S C 0.229 174.834 174.600 0.008 0.000 1.117 90 S CA -0.865 57.346 58.200 0.018 0.000 0.873 90 S CB 2.227 65.432 63.200 0.009 0.000 1.108 90 S HN 0.682 nan 8.310 nan 0.000 0.477 91 R N 0.767 121.273 120.500 0.010 0.000 2.317 91 R HA 0.248 4.579 4.340 -0.015 0.000 0.208 91 R C 0.395 176.702 176.300 0.013 0.000 0.914 91 R CA 0.214 56.320 56.100 0.011 0.000 1.060 91 R CB 0.261 30.568 30.300 0.012 0.000 1.015 91 R HN 0.684 nan 8.270 nan 0.000 0.498 92 S N -1.277 114.429 115.700 0.011 0.000 2.587 92 S HA 0.093 4.554 4.470 -0.015 0.000 0.269 92 S C 0.076 174.681 174.600 0.009 0.000 1.154 92 S CA -0.928 57.280 58.200 0.014 0.000 0.824 92 S CB 1.010 64.221 63.200 0.018 0.000 1.118 92 S HN 0.021 nan 8.310 nan 0.000 0.462 93 L N 1.268 122.498 121.223 0.012 0.000 2.141 93 L HA 0.161 4.491 4.340 -0.015 0.000 0.209 93 L C 1.652 178.527 176.870 0.009 0.000 1.094 93 L CA 2.118 56.958 54.840 0.000 0.000 0.763 93 L CB -0.791 41.268 42.059 -0.001 0.000 0.908 93 L HN 0.795 nan 8.230 nan 0.000 0.437 94 D N -0.218 120.205 120.400 0.037 0.000 2.117 94 D HA -0.170 4.461 4.640 -0.015 0.000 0.198 94 D C 1.671 177.981 176.300 0.016 0.000 0.982 94 D CA 1.379 55.407 54.000 0.047 0.000 0.828 94 D CB -0.268 40.565 40.800 0.056 0.000 0.967 94 D HN 0.380 nan 8.370 nan 0.000 0.464 95 D N 0.656 121.060 120.400 0.007 0.000 2.221 95 D HA -0.092 4.539 4.640 -0.015 0.000 0.204 95 D C 1.949 178.234 176.300 -0.025 0.000 0.982 95 D CA 1.019 55.016 54.000 -0.005 0.000 0.857 95 D CB -0.195 40.606 40.800 0.002 0.000 0.934 95 D HN 0.158 nan 8.370 nan 0.000 0.475 96 A N 0.104 122.908 122.820 -0.026 0.000 1.897 96 A HA -0.047 4.264 4.320 -0.015 0.000 0.215 96 A C 2.275 179.815 177.584 -0.073 0.000 1.181 96 A CA 0.725 52.731 52.037 -0.052 0.000 0.620 96 A CB -0.488 18.487 19.000 -0.040 0.000 0.821 96 A HN 0.213 nan 8.150 nan 0.000 0.443 97 L N -0.948 120.243 121.223 -0.055 0.000 2.095 97 L HA -0.068 4.263 4.340 -0.015 0.000 0.204 97 L C 2.410 179.256 176.870 -0.040 0.000 1.080 97 L CA 1.127 55.936 54.840 -0.052 0.000 0.759 97 L CB -0.507 41.533 42.059 -0.031 0.000 0.914 97 L HN 0.262 nan 8.230 nan 0.000 0.439 98 K N 0.528 120.913 120.400 -0.025 0.000 2.152 98 K HA -0.185 4.126 4.320 -0.015 0.000 0.206 98 K C 2.082 178.652 176.600 -0.051 0.000 1.048 98 K CA 1.250 57.522 56.287 -0.024 0.000 0.933 98 K CB -0.202 32.289 32.500 -0.014 0.000 0.721 98 K HN 0.272 nan 8.250 nan 0.000 0.447 99 L N 0.774 121.948 121.223 -0.082 0.000 2.291 99 L HA -0.128 4.203 4.340 -0.015 0.000 0.214 99 L C 2.044 178.820 176.870 -0.156 0.000 1.120 99 L CA 0.992 55.753 54.840 -0.132 0.000 0.799 99 L CB -0.127 41.815 42.059 -0.194 0.000 0.925 99 L HN 0.131 nan 8.230 nan 0.000 0.446 100 T N -0.412 114.066 114.554 -0.127 0.000 2.867 100 T HA -0.090 4.251 4.350 -0.015 0.000 0.268 100 T C 1.298 175.951 174.700 -0.078 0.000 1.057 100 T CA 0.993 63.026 62.100 -0.112 0.000 1.136 100 T CB -0.005 68.811 68.868 -0.088 0.000 0.874 100 T HN 0.332 nan 8.240 nan 0.000 0.466 101 E N 1.259 121.423 120.200 -0.061 0.000 2.437 101 E HA 0.134 4.475 4.350 -0.015 0.000 0.189 101 E C 0.129 176.706 176.600 -0.039 0.000 1.054 101 E CA 0.111 56.487 56.400 -0.040 0.000 0.874 101 E CB 0.150 29.834 29.700 -0.027 0.000 1.011 101 E HN 0.446 nan 8.360 nan 0.000 0.474 102 Q N 0.482 120.251 119.800 -0.052 0.000 2.257 102 Q HA 0.205 4.536 4.340 -0.015 0.000 0.255 102 Q C -1.748 174.230 176.000 -0.037 0.000 0.920 102 Q CA -2.372 53.406 55.803 -0.043 0.000 0.927 102 Q CB 1.319 30.024 28.738 -0.054 0.000 1.229 102 Q HN -0.140 nan 8.270 nan 0.000 0.433 103 P HA -0.254 nan 4.420 nan 0.000 0.217 103 P C 0.470 177.760 177.300 -0.017 0.000 1.148 103 P CA 1.524 64.614 63.100 -0.016 0.000 0.834 103 P CB 0.407 32.102 31.700 -0.008 0.000 0.783 104 E N -0.198 119.992 120.200 -0.017 0.000 2.063 104 E HA -0.220 4.121 4.350 -0.015 0.000 0.221 104 E C 1.882 178.469 176.600 -0.022 0.000 1.052 104 E CA 1.318 57.715 56.400 -0.006 0.000 0.891 104 E CB -1.130 28.570 29.700 0.001 0.000 0.792 104 E HN 0.263 nan 8.360 nan 0.000 0.482 105 L N 0.152 121.334 121.223 -0.067 0.000 2.375 105 L HA 0.103 4.433 4.340 -0.015 0.000 0.215 105 L C 2.555 179.389 176.870 -0.060 0.000 1.108 105 L CA 0.306 55.097 54.840 -0.081 0.000 0.830 105 L CB -0.344 41.611 42.059 -0.173 0.000 0.959 105 L HN 0.194 nan 8.230 nan 0.000 0.457 106 A N 1.832 124.620 122.820 -0.053 0.000 1.971 106 A HA -0.268 4.043 4.320 -0.015 0.000 0.222 106 A C 1.764 179.332 177.584 -0.027 0.000 1.182 106 A CA 2.390 54.404 52.037 -0.038 0.000 0.649 106 A CB -0.860 18.121 19.000 -0.031 0.000 0.818 106 A HN 0.742 nan 8.150 nan 0.000 0.458 107 N N -2.044 116.643 118.700 -0.021 0.000 2.270 107 N HA 0.095 4.826 4.740 -0.015 0.000 0.198 107 N C 1.194 176.697 175.510 -0.012 0.000 1.117 107 N CA 0.477 53.519 53.050 -0.014 0.000 0.845 107 N CB 0.281 38.763 38.487 -0.009 0.000 0.980 107 N HN 0.490 nan 8.380 nan 0.000 0.486 108 K N 0.565 120.955 120.400 -0.017 0.000 2.313 108 K HA 0.194 4.504 4.320 -0.015 0.000 0.197 108 K C -0.033 176.560 176.600 -0.013 0.000 1.061 108 K CA 0.134 56.413 56.287 -0.014 0.000 0.980 108 K CB 0.805 33.296 32.500 -0.016 0.000 0.888 108 K HN -0.092 nan 8.250 nan 0.000 0.502 109 V N 2.352 122.254 119.914 -0.020 0.000 2.407 109 V HA 0.009 4.120 4.120 -0.015 0.000 0.278 109 V C 0.398 176.484 176.094 -0.012 0.000 1.037 109 V CA -0.258 62.033 62.300 -0.015 0.000 0.900 109 V CB 1.361 33.163 31.823 -0.035 0.000 0.983 109 V HN 0.261 nan 8.190 nan 0.000 0.459 110 D N 4.745 125.145 120.400 0.000 0.000 2.196 110 D HA 0.054 4.684 4.640 -0.015 0.000 0.228 110 D C 0.739 177.025 176.300 -0.024 0.000 1.028 110 D CA 1.148 55.147 54.000 -0.003 0.000 0.924 110 D CB 0.173 40.981 40.800 0.014 0.000 1.025 110 D HN 0.443 nan 8.370 nan 0.000 0.438 111 M N 0.417 120.001 119.600 -0.027 0.000 2.409 111 M HA 0.315 4.785 4.480 -0.015 0.000 0.329 111 M C -0.602 175.619 176.300 -0.132 0.000 1.180 111 M CA -0.992 54.231 55.300 -0.129 0.000 1.053 111 M CB 2.701 35.190 32.600 -0.185 0.000 1.586 111 M HN 0.010 nan 8.290 nan 0.000 0.461 112 V N 2.293 122.044 119.914 -0.272 0.000 2.378 112 V HA 0.495 4.606 4.120 -0.015 0.000 0.288 112 V C -2.112 173.810 176.094 -0.288 0.000 1.016 112 V CA -0.339 61.855 62.300 -0.176 0.000 0.840 112 V CB 0.770 32.525 31.823 -0.113 0.000 0.994 112 V HN 0.855 nan 8.190 nan 0.000 0.431 113 W N 5.894 127.149 121.300 -0.076 0.000 2.349 113 W HA 0.654 5.307 4.660 -0.011 0.000 0.309 113 W C -0.090 176.405 176.519 -0.039 0.000 1.083 113 W CA -0.683 56.615 57.345 -0.078 0.000 1.224 113 W CB 1.617 30.994 29.460 -0.139 0.000 1.256 113 W HN 0.454 nan 8.180 nan 0.000 0.461 114 I N 4.677 125.356 120.570 0.182 0.000 2.312 114 I HA 0.030 4.191 4.170 -0.015 0.000 0.291 114 I C 1.046 177.223 176.117 0.100 0.000 1.031 114 I CA -0.177 61.161 61.300 0.063 0.000 1.293 114 I CB 0.955 38.931 38.000 -0.039 0.000 1.403 114 I HN 0.446 nan 8.210 nan 0.000 0.484 115 V N 3.280 123.244 119.914 0.083 0.000 3.427 115 V HA 0.745 4.856 4.120 -0.015 0.000 0.305 115 V C 0.498 176.617 176.094 0.042 0.000 1.412 115 V CA 0.343 62.755 62.300 0.186 0.000 1.086 115 V CB -0.497 31.542 31.823 0.361 0.000 0.964 115 V HN 0.946 nan 8.190 nan 0.000 0.439 116 G N -1.196 107.405 108.800 -0.331 0.000 2.334 116 G HA2 0.431 4.381 3.960 -0.015 0.000 0.566 116 G HA3 0.431 4.381 3.960 -0.015 0.000 0.566 116 G C -0.153 174.694 174.900 -0.088 0.000 1.413 116 G CA -0.247 44.728 45.100 -0.209 0.000 0.993 116 G HN 1.003 nan 8.290 nan 0.000 0.642 117 G N -0.825 108.008 108.800 0.056 0.000 2.531 117 G HA2 0.587 4.538 3.960 -0.015 0.000 0.281 117 G HA3 0.587 4.538 3.960 -0.015 0.000 0.281 117 G C 1.486 176.651 174.900 0.441 0.000 1.382 117 G CA 0.943 46.202 45.100 0.264 0.000 1.045 117 G HN 1.532 nan 8.290 nan 0.000 0.533 118 S N -0.098 115.836 115.700 0.389 0.000 2.402 118 S HA -0.206 4.255 4.470 -0.015 0.000 0.233 118 S C 2.587 177.332 174.600 0.242 0.000 1.030 118 S CA 1.871 60.286 58.200 0.358 0.000 1.003 118 S CB -0.398 62.912 63.200 0.182 0.000 0.813 118 S HN 0.644 nan 8.310 nan 0.000 0.477 119 S N 1.575 117.369 115.700 0.157 0.000 2.402 119 S HA -0.014 4.446 4.470 -0.015 0.000 0.229 119 S C 1.893 176.537 174.600 0.073 0.000 1.021 119 S CA 0.957 59.214 58.200 0.094 0.000 0.974 119 S CB -0.650 62.593 63.200 0.072 0.000 0.800 119 S HN 0.385 nan 8.310 nan 0.000 0.484 120 V N 0.541 120.487 119.914 0.054 0.000 2.346 120 V HA -0.103 4.008 4.120 -0.015 0.000 0.244 120 V C 2.144 178.233 176.094 -0.008 0.000 1.037 120 V CA 1.380 63.666 62.300 -0.023 0.000 1.029 120 V CB -1.074 30.685 31.823 -0.107 0.000 0.663 120 V HN 0.392 nan 8.190 nan 0.000 0.454 121 Y N 0.918 121.254 120.300 0.060 0.000 2.145 121 Y HA -0.231 4.309 4.550 -0.018 0.000 0.286 121 Y C 2.577 178.452 175.900 -0.042 0.000 1.145 121 Y CA 2.018 60.143 58.100 0.041 0.000 1.148 121 Y CB -0.542 37.941 38.460 0.038 0.000 0.981 121 Y HN 0.135 nan 8.280 nan 0.000 0.507 122 K N 0.546 121.008 120.400 0.104 0.000 2.113 122 K HA -0.302 4.009 4.320 -0.015 0.000 0.208 122 K C 2.037 178.668 176.600 0.051 0.000 1.047 122 K CA 2.035 58.334 56.287 0.019 0.000 0.928 122 K CB -0.103 32.403 32.500 0.011 0.000 0.716 122 K HN 0.425 nan 8.250 nan 0.000 0.446 123 E N -0.428 119.812 120.200 0.067 0.000 2.033 123 E HA -0.081 4.259 4.350 -0.015 0.000 0.189 123 E C 1.794 178.458 176.600 0.106 0.000 0.979 123 E CA 1.012 57.459 56.400 0.078 0.000 0.802 123 E CB -0.214 29.520 29.700 0.058 0.000 0.763 123 E HN 0.361 nan 8.360 nan 0.000 0.449 124 A N 0.808 123.673 122.820 0.075 0.000 1.908 124 A HA -0.216 4.095 4.320 -0.015 0.000 0.218 124 A C 2.251 179.925 177.584 0.149 0.000 1.181 124 A CA 1.941 54.012 52.037 0.056 0.000 0.627 124 A CB -0.671 18.349 19.000 0.032 0.000 0.818 124 A HN 0.384 nan 8.150 nan 0.000 0.445 125 M N -0.055 119.639 119.600 0.156 0.000 2.202 125 M HA -0.155 4.316 4.480 -0.015 0.000 0.262 125 M C 1.047 177.483 176.300 0.227 0.000 1.063 125 M CA 1.392 56.818 55.300 0.210 0.000 1.097 125 M CB -0.306 32.371 32.600 0.128 0.000 1.382 125 M HN 0.433 nan 8.290 nan 0.000 0.413 126 N N -1.569 117.229 118.700 0.165 0.000 2.254 126 N HA -0.016 4.715 4.740 -0.015 0.000 0.190 126 N C 0.409 175.990 175.510 0.118 0.000 1.107 126 N CA 0.142 53.265 53.050 0.122 0.000 0.869 126 N CB -0.310 38.225 38.487 0.079 0.000 0.983 126 N HN 0.388 nan 8.380 nan 0.000 0.487 127 H N 3.400 122.502 119.070 0.053 0.000 2.929 127 H HA 0.062 4.615 4.556 -0.006 0.000 0.358 127 H C -2.365 172.981 175.328 0.031 0.000 1.111 127 H CA -0.326 55.743 56.048 0.036 0.000 1.409 127 H CB 0.795 30.579 29.762 0.037 0.000 1.373 127 H HN 0.020 nan 8.280 nan 0.000 0.610 128 P HA 0.409 nan 4.420 nan 0.000 0.294 128 P C -0.344 176.972 177.300 0.027 0.000 1.294 128 P CA 0.000 63.043 63.100 -0.096 0.000 0.827 128 P CB 1.886 33.486 31.700 -0.167 0.000 0.992 129 G N 1.238 110.078 108.800 0.067 0.000 2.334 129 G HA2 -0.025 3.926 3.960 -0.015 0.000 0.315 129 G HA3 -0.025 3.926 3.960 -0.015 0.000 0.315 129 G C -1.660 173.331 174.900 0.151 0.000 1.284 129 G CA -0.811 44.359 45.100 0.118 0.000 0.985 129 G HN 0.763 nan 8.290 nan 0.000 0.504 130 H N -0.330 118.770 119.070 0.050 0.000 2.742 130 H HA 0.744 5.288 4.556 -0.020 0.000 0.302 130 H C -0.282 175.083 175.328 0.061 0.000 1.069 130 H CA 0.105 56.177 56.048 0.040 0.000 1.446 130 H CB 0.946 30.726 29.762 0.030 0.000 1.462 130 H HN 0.779 nan 8.280 nan 0.000 0.499 131 L N 4.537 125.618 121.223 -0.237 0.000 2.422 131 L HA 0.493 4.824 4.340 -0.015 0.000 0.264 131 L C -1.411 175.386 176.870 -0.121 0.000 0.984 131 L CA -0.616 54.134 54.840 -0.151 0.000 0.819 131 L CB 1.707 43.815 42.059 0.081 0.000 1.330 131 L HN 0.601 nan 8.230 nan 0.000 0.410 132 K N 4.298 124.658 120.400 -0.067 0.000 2.270 132 K HA 0.638 4.948 4.320 -0.015 0.000 0.255 132 K C -1.638 175.067 176.600 0.175 0.000 0.936 132 K CA -0.852 55.455 56.287 0.033 0.000 0.809 132 K CB 2.088 34.584 32.500 -0.007 0.000 1.131 132 K HN 0.278 nan 8.250 nan 0.000 0.427 133 L N 3.150 124.468 121.223 0.158 0.000 2.313 133 L HA 0.426 4.757 4.340 -0.015 0.000 0.283 133 L C -1.012 175.989 176.870 0.218 0.000 1.013 133 L CA -0.360 54.615 54.840 0.224 0.000 0.816 133 L CB 0.591 42.681 42.059 0.051 0.000 1.236 133 L HN 0.471 nan 8.230 nan 0.000 0.419 134 F N 3.720 123.802 119.950 0.221 0.000 2.334 134 F HA 0.483 5.000 4.527 -0.016 0.000 0.367 134 F C 0.127 176.061 175.800 0.222 0.000 1.115 134 F CA -0.746 57.403 58.000 0.248 0.000 1.116 134 F CB 1.221 40.408 39.000 0.312 0.000 1.230 134 F HN 0.024 nan 8.300 nan 0.000 0.484 135 V N 2.668 122.752 119.914 0.284 0.000 2.384 135 V HA 0.400 4.511 4.120 -0.015 0.000 0.287 135 V C -0.021 176.178 176.094 0.175 0.000 1.020 135 V CA -0.768 61.617 62.300 0.142 0.000 0.850 135 V CB 1.647 33.528 31.823 0.096 0.000 0.987 135 V HN 0.660 nan 8.190 nan 0.000 0.436 136 T N 5.667 120.296 114.554 0.126 0.000 2.733 136 T HA 0.378 4.719 4.350 -0.015 0.000 0.294 136 T C 0.136 174.787 174.700 -0.081 0.000 0.956 136 T CA -0.573 61.573 62.100 0.077 0.000 0.987 136 T CB 0.377 69.279 68.868 0.056 0.000 0.920 136 T HN 0.426 nan 8.240 nan 0.000 0.470 137 R N 2.978 123.423 120.500 -0.092 0.000 2.216 137 R HA 0.288 4.619 4.340 -0.015 0.000 0.332 137 R C -0.538 175.669 176.300 -0.154 0.000 1.056 137 R CA -0.788 55.248 56.100 -0.108 0.000 0.901 137 R CB 0.569 30.835 30.300 -0.056 0.000 1.039 137 R HN 0.408 nan 8.270 nan 0.000 0.456 138 I N 4.590 125.017 120.570 -0.240 0.000 2.322 138 I HA 0.097 4.258 4.170 -0.015 0.000 0.292 138 I C 1.219 177.264 176.117 -0.119 0.000 1.060 138 I CA -0.619 60.502 61.300 -0.299 0.000 1.309 138 I CB 0.786 38.375 38.000 -0.686 0.000 1.415 138 I HN 0.472 nan 8.210 nan 0.000 0.492 139 M N 7.082 126.638 119.600 -0.073 0.000 3.168 139 M HA 0.106 4.577 4.480 -0.015 0.000 0.202 139 M C 0.261 176.527 176.300 -0.057 0.000 1.310 139 M CA 0.236 55.501 55.300 -0.059 0.000 1.302 139 M CB -0.699 31.859 32.600 -0.070 0.000 1.484 139 M HN 0.591 nan 8.290 nan 0.000 0.434 140 Q N -2.386 117.380 119.800 -0.057 0.000 2.693 140 Q HA 0.500 4.831 4.340 -0.015 0.000 0.306 140 Q C -1.630 174.274 176.000 -0.160 0.000 0.969 140 Q CA -1.226 54.488 55.803 -0.149 0.000 0.757 140 Q CB 1.334 29.913 28.738 -0.265 0.000 1.494 140 Q HN -0.052 nan 8.270 nan 0.000 0.459 141 D N 0.082 120.329 120.400 -0.255 0.000 2.210 141 D HA 0.603 5.233 4.640 -0.015 0.000 0.249 141 D C -1.425 174.665 176.300 -0.350 0.000 1.062 141 D CA 0.190 54.100 54.000 -0.150 0.000 0.891 141 D CB 0.745 41.502 40.800 -0.071 0.000 1.186 141 D HN 0.295 nan 8.370 nan 0.000 0.432 142 F N 0.439 120.466 119.950 0.129 0.000 2.607 142 F HA 0.140 4.657 4.527 -0.016 0.000 0.322 142 F C 0.363 176.213 175.800 0.082 0.000 1.176 142 F CA -1.018 57.059 58.000 0.129 0.000 0.977 142 F CB 1.559 40.703 39.000 0.239 0.000 1.242 142 F HN 0.153 nan 8.300 nan 0.000 0.465 143 E N 2.220 122.556 120.200 0.228 0.000 2.694 143 E HA 0.203 4.544 4.350 -0.015 0.000 0.250 143 E C -0.650 175.986 176.600 0.061 0.000 0.963 143 E CA 0.638 57.118 56.400 0.133 0.000 0.949 143 E CB 0.419 30.180 29.700 0.101 0.000 0.911 143 E HN 0.566 nan 8.360 nan 0.000 0.500 144 S N 2.689 118.387 115.700 -0.002 0.000 2.709 144 S HA 0.254 4.715 4.470 -0.015 0.000 0.302 144 S C -0.416 174.055 174.600 -0.215 0.000 1.127 144 S CA -0.483 57.584 58.200 -0.221 0.000 0.905 144 S CB 1.274 64.153 63.200 -0.534 0.000 1.151 144 S HN 0.752 nan 8.310 nan 0.000 0.510 145 D N -0.811 119.412 120.400 -0.296 0.000 2.514 145 D HA 0.121 4.752 4.640 -0.015 0.000 0.225 145 D C 0.186 176.396 176.300 -0.150 0.000 1.159 145 D CA 0.121 54.058 54.000 -0.105 0.000 0.823 145 D CB 0.317 41.096 40.800 -0.034 0.000 1.097 145 D HN 0.417 nan 8.370 nan 0.000 0.519 146 T N -0.779 113.503 114.554 -0.453 0.000 2.921 146 T HA 0.619 4.960 4.350 -0.015 0.000 0.297 146 T C -1.718 172.634 174.700 -0.579 0.000 1.013 146 T CA -0.642 61.285 62.100 -0.288 0.000 0.990 146 T CB 0.667 69.484 68.868 -0.084 0.000 1.023 146 T HN -0.072 nan 8.240 nan 0.000 0.447 147 F N 2.872 122.866 119.950 0.073 0.000 2.579 147 F HA 0.692 5.210 4.527 -0.016 0.000 0.324 147 F C -0.264 175.594 175.800 0.098 0.000 1.058 147 F CA -1.377 56.678 58.000 0.092 0.000 0.944 147 F CB 1.352 40.389 39.000 0.063 0.000 1.245 147 F HN 0.563 nan 8.300 nan 0.000 0.477 148 F N 4.116 124.129 119.950 0.106 0.000 2.399 148 F HA 0.522 5.041 4.527 -0.015 0.000 0.342 148 F C -2.166 173.639 175.800 0.008 0.000 1.106 148 F CA -2.801 55.164 58.000 -0.057 0.000 1.196 148 F CB 0.462 39.373 39.000 -0.148 0.000 1.163 148 F HN 0.175 nan 8.300 nan 0.000 0.547 149 P HA 0.073 nan 4.420 nan 0.000 0.274 149 P C -1.220 175.880 177.300 -0.334 0.000 1.246 149 P CA -0.522 62.362 63.100 -0.360 0.000 0.795 149 P CB 0.375 31.861 31.700 -0.356 0.000 1.006 150 E N 1.239 121.350 120.200 -0.149 0.000 2.417 150 E HA 0.053 4.394 4.350 -0.015 0.000 0.261 150 E C -0.581 175.967 176.600 -0.087 0.000 1.000 150 E CA -0.170 56.188 56.400 -0.070 0.000 0.919 150 E CB -0.092 29.586 29.700 -0.037 0.000 0.955 150 E HN 0.269 nan 8.360 nan 0.000 0.455 151 I N 4.046 124.576 120.570 -0.068 0.000 2.371 151 I HA 0.022 4.183 4.170 -0.015 0.000 0.290 151 I C 0.368 176.487 176.117 0.005 0.000 1.028 151 I CA -0.351 60.872 61.300 -0.127 0.000 1.345 151 I CB 0.836 38.662 38.000 -0.290 0.000 1.407 151 I HN 0.536 nan 8.210 nan 0.000 0.501 152 D N 7.184 127.656 120.400 0.120 0.000 2.365 152 D HA 0.150 4.781 4.640 -0.015 0.000 0.237 152 D C 0.872 177.293 176.300 0.200 0.000 1.190 152 D CA -0.111 53.979 54.000 0.151 0.000 0.867 152 D CB 0.979 41.885 40.800 0.178 0.000 1.050 152 D HN 0.433 nan 8.370 nan 0.000 0.491 153 L N 2.772 124.084 121.223 0.149 0.000 2.549 153 L HA -0.027 4.304 4.340 -0.015 0.000 0.229 153 L C 1.811 178.758 176.870 0.128 0.000 1.158 153 L CA 0.559 55.498 54.840 0.165 0.000 0.842 153 L CB -0.129 42.014 42.059 0.141 0.000 0.952 153 L HN 0.412 nan 8.230 nan 0.000 0.452 154 E N 0.474 120.733 120.200 0.098 0.000 2.285 154 E HA -0.118 4.223 4.350 -0.015 0.000 0.194 154 E C 1.621 178.248 176.600 0.045 0.000 0.997 154 E CA 0.705 57.142 56.400 0.062 0.000 0.845 154 E CB 0.268 29.994 29.700 0.043 0.000 0.782 154 E HN 0.536 nan 8.360 nan 0.000 0.491 155 K N -0.736 119.695 120.400 0.052 0.000 2.387 155 K HA 0.109 4.420 4.320 -0.015 0.000 0.197 155 K C -0.068 176.460 176.600 -0.119 0.000 1.127 155 K CA 0.166 56.407 56.287 -0.076 0.000 0.950 155 K CB 0.494 32.863 32.500 -0.218 0.000 1.017 155 K HN -0.058 nan 8.250 nan 0.000 0.519 156 Y N 2.143 122.502 120.300 0.098 0.000 2.330 156 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 156 Y C -0.001 176.028 175.900 0.216 0.000 1.036 156 Y CA -0.745 57.450 58.100 0.158 0.000 1.125 156 Y CB 1.098 39.639 38.460 0.135 0.000 1.194 156 Y HN -0.307 nan 8.280 nan 0.000 0.469 157 K N 3.533 124.126 120.400 0.322 0.000 2.185 157 K HA 0.298 4.609 4.320 -0.015 0.000 0.269 157 K C -1.046 175.637 176.600 0.139 0.000 0.987 157 K CA -1.115 55.294 56.287 0.202 0.000 0.865 157 K CB 2.013 34.579 32.500 0.110 0.000 1.090 157 K HN 0.467 nan 8.250 nan 0.000 0.450 158 L N 4.721 125.937 121.223 -0.011 0.000 2.360 158 L HA 0.170 4.501 4.340 -0.015 0.000 0.276 158 L C -0.539 176.200 176.870 -0.218 0.000 1.121 158 L CA 0.189 54.779 54.840 -0.416 0.000 0.845 158 L CB 0.065 41.901 42.059 -0.373 0.000 1.143 158 L HN 0.462 nan 8.230 nan 0.000 0.452 159 L N 7.667 128.762 121.223 -0.213 0.000 2.395 159 L HA 0.317 4.648 4.340 -0.015 0.000 0.269 159 L C -0.963 175.867 176.870 -0.067 0.000 1.133 159 L CA -1.422 53.370 54.840 -0.079 0.000 0.812 159 L CB 0.399 42.446 42.059 -0.019 0.000 1.125 159 L HN 0.582 nan 8.230 nan 0.000 0.452 160 P HA -0.041 nan 4.420 nan 0.000 0.227 160 P C -0.376 176.929 177.300 0.009 0.000 1.161 160 P CA 0.861 63.956 63.100 -0.009 0.000 0.788 160 P CB 0.379 32.080 31.700 0.001 0.000 0.822 161 E N -2.717 117.506 120.200 0.038 0.000 2.398 161 E HA 0.365 4.705 4.350 -0.015 0.000 0.280 161 E C -1.924 174.766 176.600 0.151 0.000 1.122 161 E CA -0.940 55.503 56.400 0.072 0.000 0.873 161 E CB 0.593 30.320 29.700 0.044 0.000 1.294 161 E HN -0.109 nan 8.360 nan 0.000 0.435 162 Y N 0.728 121.043 120.300 0.025 0.000 2.442 162 Y HA 0.359 4.900 4.550 -0.016 0.000 0.330 162 Y C -2.698 173.251 175.900 0.081 0.000 1.100 162 Y CA -1.745 56.385 58.100 0.049 0.000 1.034 162 Y CB 2.101 40.583 38.460 0.037 0.000 1.285 162 Y HN 0.409 nan 8.280 nan 0.000 0.440 163 P HA 0.203 nan 4.420 nan 0.000 0.264 163 P C 0.594 177.914 177.300 0.033 0.000 1.193 163 P CA 1.774 64.792 63.100 -0.137 0.000 0.763 163 P CB 0.579 32.131 31.700 -0.246 0.000 0.810 164 G N 1.399 110.250 108.800 0.086 0.000 2.159 164 G HA2 -0.177 3.774 3.960 -0.015 0.000 0.256 164 G HA3 -0.177 3.774 3.960 -0.015 0.000 0.256 164 G C -0.160 174.852 174.900 0.186 0.000 0.977 164 G CA -0.090 45.084 45.100 0.123 0.000 0.652 164 G HN 0.557 nan 8.290 nan 0.000 0.531 165 V N 1.541 121.588 119.914 0.223 0.000 2.443 165 V HA 0.543 4.654 4.120 -0.015 0.000 0.293 165 V C 0.419 176.618 176.094 0.176 0.000 1.021 165 V CA -1.109 61.328 62.300 0.229 0.000 0.848 165 V CB 1.551 33.582 31.823 0.346 0.000 0.998 165 V HN 0.253 nan 8.190 nan 0.000 0.424 166 L N 3.582 124.903 121.223 0.163 0.000 2.559 166 L HA 0.100 4.431 4.340 -0.015 0.000 0.274 166 L C 1.540 178.523 176.870 0.187 0.000 1.205 166 L CA 0.994 55.940 54.840 0.177 0.000 0.907 166 L CB 0.660 42.861 42.059 0.238 0.000 1.153 166 L HN 0.710 nan 8.230 nan 0.000 0.490 167 S N 0.319 116.081 115.700 0.104 0.000 2.501 167 S HA 0.023 4.484 4.470 -0.015 0.000 0.220 167 S C 0.393 175.002 174.600 0.016 0.000 0.997 167 S CA -0.081 58.157 58.200 0.063 0.000 0.919 167 S CB -0.191 63.033 63.200 0.040 0.000 0.778 167 S HN 0.835 nan 8.310 nan 0.000 0.523 168 D N 0.835 121.238 120.400 0.005 0.000 2.332 168 D HA 0.225 4.856 4.640 -0.015 0.000 0.252 168 D C -0.141 176.082 176.300 -0.129 0.000 1.050 168 D CA -0.545 53.424 54.000 -0.052 0.000 0.970 168 D CB 0.999 41.773 40.800 -0.044 0.000 1.141 168 D HN -0.151 nan 8.370 nan 0.000 0.485 169 V N 1.539 121.356 119.914 -0.163 0.000 2.509 169 V HA -0.074 4.036 4.120 -0.015 0.000 0.297 169 V C 0.665 176.561 176.094 -0.330 0.000 1.014 169 V CA 0.189 62.337 62.300 -0.254 0.000 1.127 169 V CB -0.071 31.635 31.823 -0.196 0.000 0.925 169 V HN 0.417 nan 8.190 nan 0.000 0.480 170 Q N 3.642 123.084 119.800 -0.596 0.000 2.180 170 Q HA 0.660 4.991 4.340 -0.015 0.000 0.241 170 Q C -0.250 175.344 176.000 -0.676 0.000 0.970 170 Q CA -0.513 54.867 55.803 -0.706 0.000 0.919 170 Q CB 2.167 30.280 28.738 -1.042 0.000 1.222 170 Q HN 0.873 nan 8.270 nan 0.000 0.482 171 E N 0.260 120.199 120.200 -0.436 0.000 2.321 171 E HA 0.360 4.701 4.350 -0.015 0.000 0.281 171 E C -1.540 175.023 176.600 -0.062 0.000 0.910 171 E CA -0.084 56.176 56.400 -0.232 0.000 0.770 171 E CB 1.544 31.162 29.700 -0.138 0.000 1.225 171 E HN 0.476 nan 8.360 nan 0.000 0.417 172 E N 2.830 123.062 120.200 0.053 0.000 2.343 172 E HA 0.226 4.567 4.350 -0.015 0.000 0.278 172 E C -0.905 175.754 176.600 0.098 0.000 0.910 172 E CA -0.778 55.686 56.400 0.107 0.000 0.757 172 E CB 1.714 31.531 29.700 0.194 0.000 1.218 172 E HN 0.552 nan 8.360 nan 0.000 0.435 173 K N 0.646 121.094 120.400 0.081 0.000 2.960 173 K HA -0.299 4.011 4.320 -0.015 0.000 0.259 173 K C 0.558 177.205 176.600 0.079 0.000 1.025 173 K CA 0.893 57.228 56.287 0.080 0.000 0.756 173 K CB -1.304 31.257 32.500 0.101 0.000 1.221 173 K HN 1.044 nan 8.250 nan 0.000 0.483 174 G N -0.210 108.625 108.800 0.058 0.000 2.153 174 G HA2 -0.296 3.654 3.960 -0.015 0.000 0.252 174 G HA3 -0.296 3.654 3.960 -0.015 0.000 0.252 174 G C 0.088 175.017 174.900 0.049 0.000 0.994 174 G CA 0.527 45.652 45.100 0.041 0.000 0.698 174 G HN 0.372 nan 8.290 nan 0.000 0.521 175 I N 0.019 120.633 120.570 0.074 0.000 2.441 175 I HA 0.445 4.605 4.170 -0.015 0.000 0.295 175 I C 0.394 176.538 176.117 0.045 0.000 0.994 175 I CA -0.757 60.595 61.300 0.086 0.000 1.144 175 I CB 1.766 39.852 38.000 0.145 0.000 1.314 175 I HN -0.081 nan 8.210 nan 0.000 0.445 176 K N 5.727 126.114 120.400 -0.021 0.000 2.156 176 K HA 0.583 4.894 4.320 -0.015 0.000 0.271 176 K C -1.447 175.081 176.600 -0.120 0.000 0.995 176 K CA -0.564 55.637 56.287 -0.144 0.000 0.890 176 K CB 1.500 33.926 32.500 -0.124 0.000 1.073 176 K HN 0.516 nan 8.250 nan 0.000 0.454 177 Y N -0.609 119.528 120.300 -0.273 0.000 2.625 177 Y HA 0.529 5.070 4.550 -0.016 0.000 0.338 177 Y C -1.281 174.357 175.900 -0.436 0.000 1.123 177 Y CA -1.474 56.410 58.100 -0.360 0.000 1.046 177 Y CB 1.107 39.293 38.460 -0.456 0.000 1.299 177 Y HN 0.452 nan 8.280 nan 0.000 0.464 178 K N 0.656 120.863 120.400 -0.321 0.000 2.477 178 K HA 0.695 5.006 4.320 -0.015 0.000 0.255 178 K C -2.102 174.277 176.600 -0.369 0.000 0.952 178 K CA -0.754 55.284 56.287 -0.415 0.000 0.826 178 K CB 2.191 34.558 32.500 -0.222 0.000 1.331 178 K HN 0.476 nan 8.250 nan 0.000 0.437 179 F N 1.300 121.206 119.950 -0.072 0.000 2.410 179 F HA 0.381 4.898 4.527 -0.016 0.000 0.349 179 F C 0.062 175.839 175.800 -0.038 0.000 1.117 179 F CA -0.403 57.545 58.000 -0.087 0.000 1.104 179 F CB 1.406 40.274 39.000 -0.219 0.000 1.122 179 F HN 0.492 nan 8.300 nan 0.000 0.483 180 E N 1.345 121.646 120.200 0.170 0.000 2.312 180 E HA 0.666 5.007 4.350 -0.015 0.000 0.267 180 E C -1.482 175.092 176.600 -0.043 0.000 0.894 180 E CA -1.267 55.144 56.400 0.019 0.000 0.773 180 E CB 3.250 32.943 29.700 -0.011 0.000 1.241 180 E HN 0.387 nan 8.360 nan 0.000 0.432 181 V N 2.188 121.942 119.914 -0.267 0.000 2.577 181 V HA 0.543 4.654 4.120 -0.015 0.000 0.303 181 V C -1.972 173.852 176.094 -0.450 0.000 1.042 181 V CA -0.338 61.686 62.300 -0.461 0.000 0.872 181 V CB 0.672 31.907 31.823 -0.979 0.000 0.998 181 V HN 0.595 nan 8.190 nan 0.000 0.423 182 Y N 3.549 123.735 120.300 -0.191 0.000 2.524 182 Y HA 0.790 5.330 4.550 -0.017 0.000 0.344 182 Y C 0.102 176.018 175.900 0.026 0.000 1.012 182 Y CA -0.779 57.308 58.100 -0.021 0.000 1.068 182 Y CB 2.078 40.569 38.460 0.051 0.000 1.249 182 Y HN 0.797 nan 8.280 nan 0.000 0.468 183 E N 1.779 122.151 120.200 0.287 0.000 2.340 183 E HA 0.505 4.846 4.350 -0.015 0.000 0.273 183 E C -1.751 175.002 176.600 0.255 0.000 0.891 183 E CA -0.999 55.550 56.400 0.248 0.000 0.757 183 E CB 2.305 32.121 29.700 0.193 0.000 1.231 183 E HN 0.625 nan 8.360 nan 0.000 0.439 184 K N 2.504 122.998 120.400 0.157 0.000 2.395 184 K HA 0.486 4.797 4.320 -0.015 0.000 0.247 184 K C -1.584 175.122 176.600 0.176 0.000 0.973 184 K CA -0.721 55.535 56.287 -0.051 0.000 0.828 184 K CB 1.701 33.932 32.500 -0.449 0.000 1.272 184 K HN 0.550 nan 8.250 nan 0.000 0.439 185 N N 2.290 121.034 118.700 0.073 0.000 2.976 185 N HA 0.088 4.819 4.740 -0.015 0.000 0.249 185 N C -2.371 173.141 175.510 0.004 0.000 1.258 185 N CA -0.358 52.751 53.050 0.098 0.000 0.864 185 N CB 0.760 39.265 38.487 0.029 0.000 1.551 185 N HN 0.816 nan 8.380 nan 0.000 0.607 186 D N 0.000 120.398 120.400 -0.003 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 186 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 186 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683