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 1y6q_1_A DATA FIRST_RESID -1 DATA SEQUENCE FSMKIGIIGA MEEEVTLLRD KIENRQTISL GGCEIYTGQL NGTEVALLKS DATA SEQUENCE GIGKVAAALG ATLLLEHCKP DVIINTGSAG GLAPTLKVGD IVVSDEARYH DATA SEQUENCE DADVTAFGYE YGQLPGCPAG FKADDKLIAA AEACIAELNL NAVRGLIVSG DATA SEQUENCE DAFINGSVGL AKIRHNFPQA IAVEMEATAI AHVCHNFNVP FVVVRAISDV DATA SEQUENCE ADQQSHLSFD EFLAVAAKQS SLMVESLVQK LAHG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.796 175.800 -0.006 0.000 0.967 -1 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 -1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 0 S N 0.762 116.517 115.700 0.092 0.000 2.952 0 S HA 0.410 4.880 4.470 0.000 0.000 0.251 0 S C -0.142 174.467 174.600 0.014 0.000 1.021 0 S CA -0.258 57.979 58.200 0.061 0.000 1.067 0 S CB 0.102 63.339 63.200 0.062 0.000 1.002 0 S HN 0.227 nan 8.310 nan 0.000 0.574 1 M N 2.346 121.934 119.600 -0.020 0.000 2.363 1 M HA 0.501 4.981 4.480 0.000 0.000 0.343 1 M C -0.945 175.337 176.300 -0.030 0.000 1.165 1 M CA -0.360 54.919 55.300 -0.036 0.000 1.046 1 M CB 1.241 33.798 32.600 -0.071 0.000 1.648 1 M HN 0.017 nan 8.290 nan 0.000 0.452 2 K N 5.753 126.141 120.400 -0.020 0.000 2.450 2 K HA 0.507 4.827 4.320 0.000 0.000 0.257 2 K C -1.798 174.795 176.600 -0.013 0.000 0.953 2 K CA -0.494 55.786 56.287 -0.012 0.000 0.844 2 K CB 1.080 33.578 32.500 -0.005 0.000 1.103 2 K HN 0.770 nan 8.250 nan 0.000 0.429 3 I N 3.263 123.826 120.570 -0.012 0.000 2.321 3 I HA 0.264 4.434 4.170 0.000 0.000 0.291 3 I C 0.685 176.805 176.117 0.005 0.000 0.998 3 I CA -0.649 60.647 61.300 -0.007 0.000 1.227 3 I CB 1.748 39.740 38.000 -0.013 0.000 1.368 3 I HN 0.665 nan 8.210 nan 0.000 0.466 4 G N 7.266 116.070 108.800 0.007 0.000 2.356 4 G HA2 0.710 4.670 3.960 0.000 0.000 0.298 4 G HA3 0.710 4.670 3.960 0.000 0.000 0.298 4 G C -0.614 174.298 174.900 0.021 0.000 1.145 4 G CA -0.372 44.733 45.100 0.010 0.000 0.850 4 G HN 0.520 nan 8.290 nan 0.000 0.487 5 I N 1.908 122.494 120.570 0.027 0.000 2.533 5 I HA 0.392 4.562 4.170 0.000 0.000 0.290 5 I C -0.551 175.588 176.117 0.037 0.000 1.056 5 I CA -0.616 60.706 61.300 0.036 0.000 1.057 5 I CB 2.293 40.319 38.000 0.042 0.000 1.240 5 I HN 0.203 nan 8.210 nan 0.000 0.423 6 I N 4.546 125.137 120.570 0.034 0.000 2.465 6 I HA 0.680 4.850 4.170 0.000 0.000 0.291 6 I C 0.172 176.313 176.117 0.040 0.000 1.014 6 I CA -0.475 60.842 61.300 0.028 0.000 1.093 6 I CB 2.131 40.134 38.000 0.005 0.000 1.267 6 I HN 0.667 nan 8.210 nan 0.000 0.431 7 G N 2.767 111.597 108.800 0.049 0.000 2.638 7 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 7 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 7 G C 0.091 175.025 174.900 0.057 0.000 1.365 7 G CA -0.142 44.993 45.100 0.058 0.000 0.987 7 G HN 0.719 nan 8.290 nan 0.000 0.495 8 A N 2.081 124.938 122.820 0.062 0.000 1.843 8 A HA 0.373 4.693 4.320 0.000 0.000 0.213 8 A C 1.376 179.001 177.584 0.068 0.000 1.202 8 A CA 0.744 52.816 52.037 0.059 0.000 0.607 8 A CB -0.374 18.666 19.000 0.066 0.000 0.847 8 A HN 0.621 nan 8.150 nan 0.000 0.445 9 M N -1.035 118.616 119.600 0.085 0.000 2.283 9 M HA 0.268 4.748 4.480 0.000 0.000 0.314 9 M C 1.017 177.360 176.300 0.072 0.000 1.153 9 M CA -0.228 55.122 55.300 0.085 0.000 1.084 9 M CB 0.918 33.587 32.600 0.115 0.000 1.468 9 M HN 0.412 nan 8.290 nan 0.000 0.474 10 E N 1.093 121.330 120.200 0.062 0.000 2.051 10 E HA -0.216 4.134 4.350 0.000 0.000 0.192 10 E C 1.591 178.208 176.600 0.028 0.000 0.991 10 E CA 1.789 58.218 56.400 0.048 0.000 0.799 10 E CB 0.048 29.771 29.700 0.038 0.000 0.748 10 E HN 0.610 nan 8.360 nan 0.000 0.449 11 E N 0.364 120.581 120.200 0.028 0.000 2.160 11 E HA -0.217 4.133 4.350 0.000 0.000 0.195 11 E C 1.806 178.414 176.600 0.013 0.000 0.991 11 E CA 1.267 57.673 56.400 0.010 0.000 0.810 11 E CB -0.038 29.664 29.700 0.003 0.000 0.742 11 E HN 0.497 nan 8.360 nan 0.000 0.466 12 E N -0.343 119.880 120.200 0.038 0.000 2.358 12 E HA -0.094 4.256 4.350 0.000 0.000 0.195 12 E C 1.903 178.524 176.600 0.034 0.000 1.010 12 E CA 0.925 57.352 56.400 0.044 0.000 0.856 12 E CB 0.375 30.119 29.700 0.073 0.000 0.795 12 E HN 0.194 nan 8.360 nan 0.000 0.504 13 V N -3.656 116.275 119.914 0.028 0.000 3.604 13 V HA 0.101 4.221 4.120 0.000 0.000 0.277 13 V C 2.007 178.079 176.094 -0.037 0.000 1.399 13 V CA 0.643 62.954 62.300 0.018 0.000 1.034 13 V CB 0.362 32.224 31.823 0.064 0.000 0.824 13 V HN 0.045 nan 8.190 nan 0.000 0.439 14 T N 1.142 115.668 114.554 -0.047 0.000 2.737 14 T HA -0.175 4.175 4.350 0.000 0.000 0.269 14 T C 1.757 176.411 174.700 -0.078 0.000 1.040 14 T CA 2.595 64.645 62.100 -0.084 0.000 1.142 14 T CB -0.388 68.445 68.868 -0.058 0.000 0.861 14 T HN 0.372 nan 8.240 nan 0.000 0.456 15 L N 0.463 121.658 121.223 -0.046 0.000 2.056 15 L HA 0.160 4.500 4.340 0.000 0.000 0.207 15 L C 2.469 179.316 176.870 -0.039 0.000 1.078 15 L CA 1.412 56.230 54.840 -0.037 0.000 0.749 15 L CB -0.816 41.231 42.059 -0.020 0.000 0.901 15 L HN 0.333 nan 8.230 nan 0.000 0.433 16 L N -1.242 119.961 121.223 -0.034 0.000 2.109 16 L HA -0.173 4.167 4.340 0.000 0.000 0.207 16 L C 2.729 179.567 176.870 -0.053 0.000 1.086 16 L CA 0.932 55.757 54.840 -0.026 0.000 0.760 16 L CB -0.392 41.666 42.059 -0.002 0.000 0.910 16 L HN 0.255 nan 8.230 nan 0.000 0.437 17 R N 0.330 120.763 120.500 -0.112 0.000 2.081 17 R HA -0.185 4.155 4.340 0.000 0.000 0.235 17 R C 1.630 177.837 176.300 -0.156 0.000 1.131 17 R CA 1.886 57.857 56.100 -0.215 0.000 0.960 17 R CB -0.100 29.921 30.300 -0.466 0.000 0.856 17 R HN 0.280 nan 8.270 nan 0.000 0.436 18 D N 0.199 120.529 120.400 -0.117 0.000 2.264 18 D HA -0.095 4.545 4.640 0.000 0.000 0.208 18 D C 1.214 177.486 176.300 -0.048 0.000 0.966 18 D CA 1.089 55.042 54.000 -0.080 0.000 0.864 18 D CB 0.082 40.843 40.800 -0.064 0.000 0.933 18 D HN 0.258 nan 8.370 nan 0.000 0.499 19 K N -0.131 120.246 120.400 -0.039 0.000 2.426 19 K HA 0.158 4.478 4.320 0.000 0.000 0.193 19 K C 0.449 177.044 176.600 -0.010 0.000 1.028 19 K CA -0.086 56.190 56.287 -0.019 0.000 1.047 19 K CB 0.550 33.042 32.500 -0.012 0.000 0.821 19 K HN 0.130 nan 8.250 nan 0.000 0.513 20 I N 2.778 123.340 120.570 -0.013 0.000 2.533 20 I HA -0.049 4.121 4.170 0.000 0.000 0.284 20 I C -0.059 176.064 176.117 0.011 0.000 1.109 20 I CA 0.159 61.462 61.300 0.006 0.000 1.412 20 I CB 0.624 38.635 38.000 0.017 0.000 1.396 20 I HN 0.070 nan 8.210 nan 0.000 0.543 21 E N 6.383 126.595 120.200 0.019 0.000 2.301 21 E HA 0.197 4.547 4.350 0.000 0.000 0.275 21 E C -0.077 176.540 176.600 0.028 0.000 1.030 21 E CA -0.497 55.916 56.400 0.021 0.000 0.852 21 E CB 0.402 30.116 29.700 0.024 0.000 1.060 21 E HN 0.459 nan 8.360 nan 0.000 0.401 22 N N 2.013 120.729 118.700 0.026 0.000 2.740 22 N HA -0.227 4.514 4.740 0.000 0.000 0.248 22 N C -0.556 174.977 175.510 0.039 0.000 1.062 22 N CA 0.680 53.748 53.050 0.030 0.000 0.704 22 N CB -0.846 37.660 38.487 0.031 0.000 0.968 22 N HN 0.538 nan 8.380 nan 0.000 0.547 23 R N 0.914 121.438 120.500 0.041 0.000 2.623 23 R HA 0.108 4.448 4.340 0.000 0.000 0.271 23 R C -0.017 176.327 176.300 0.073 0.000 1.043 23 R CA 0.657 56.794 56.100 0.063 0.000 1.083 23 R CB 0.561 30.892 30.300 0.051 0.000 0.974 23 R HN 0.219 nan 8.270 nan 0.000 0.436 24 Q N 1.177 121.035 119.800 0.097 0.000 2.416 24 Q HA 0.302 4.642 4.340 0.000 0.000 0.281 24 Q C -1.341 174.724 176.000 0.109 0.000 1.067 24 Q CA -0.841 55.012 55.803 0.083 0.000 0.809 24 Q CB 2.973 31.743 28.738 0.054 0.000 1.418 24 Q HN 0.559 nan 8.270 nan 0.000 0.411 25 T N 1.817 116.420 114.554 0.080 0.000 2.823 25 T HA 0.598 4.948 4.350 0.000 0.000 0.279 25 T C -0.382 174.280 174.700 -0.064 0.000 0.998 25 T CA -0.426 61.685 62.100 0.019 0.000 0.994 25 T CB 0.599 69.521 68.868 0.090 0.000 0.960 25 T HN 0.329 nan 8.240 nan 0.000 0.448 26 I N 2.365 122.838 120.570 -0.161 0.000 2.382 26 I HA 0.354 4.525 4.170 0.000 0.000 0.285 26 I C 0.191 176.181 176.117 -0.211 0.000 1.007 26 I CA -0.580 60.623 61.300 -0.161 0.000 1.142 26 I CB 1.659 39.551 38.000 -0.178 0.000 1.289 26 I HN 0.488 nan 8.210 nan 0.000 0.453 27 S N 7.181 122.788 115.700 -0.155 0.000 2.429 27 S HA 0.771 5.241 4.470 0.000 0.000 0.302 27 S C -0.896 173.618 174.600 -0.144 0.000 1.115 27 S CA -0.351 57.764 58.200 -0.141 0.000 1.095 27 S CB 0.588 63.736 63.200 -0.088 0.000 0.987 27 S HN 0.432 nan 8.310 nan 0.000 0.474 28 L N 4.098 125.230 121.223 -0.151 0.000 2.591 28 L HA 0.611 4.951 4.340 0.000 0.000 0.257 28 L C 0.579 177.380 176.870 -0.115 0.000 0.935 28 L CA 0.935 55.689 54.840 -0.144 0.000 0.873 28 L CB 1.175 43.101 42.059 -0.221 0.000 1.397 28 L HN 0.854 nan 8.230 nan 0.000 0.414 29 G N 2.458 111.208 108.800 -0.085 0.000 2.296 29 G HA2 0.043 4.003 3.960 0.000 0.000 0.282 29 G HA3 0.043 4.003 3.960 0.000 0.000 0.282 29 G C 1.158 176.022 174.900 -0.060 0.000 1.014 29 G CA 1.325 46.386 45.100 -0.066 0.000 0.812 29 G HN 2.300 nan 8.290 nan 0.000 0.508 30 G N -2.668 106.095 108.800 -0.060 0.000 2.179 30 G HA2 -0.040 3.920 3.960 0.000 0.000 0.260 30 G HA3 -0.040 3.920 3.960 0.000 0.000 0.260 30 G C 1.176 176.043 174.900 -0.055 0.000 0.977 30 G CA 1.458 46.529 45.100 -0.049 0.000 0.641 30 G HN 2.388 nan 8.290 nan 0.000 0.533 31 C N -1.392 117.861 119.300 -0.079 0.000 2.668 31 C HA 0.957 5.417 4.460 0.000 0.000 0.355 31 C C -0.179 174.728 174.990 -0.139 0.000 1.277 31 C CA -1.373 57.591 59.018 -0.089 0.000 1.787 31 C CB 2.004 29.690 27.740 -0.090 0.000 2.233 31 C HN 0.398 nan 8.230 nan 0.000 0.495 32 E N 0.182 120.273 120.200 -0.181 0.000 2.210 32 E HA 0.745 5.095 4.350 0.000 0.000 0.266 32 E C -1.245 175.039 176.600 -0.527 0.000 0.883 32 E CA -0.300 55.887 56.400 -0.355 0.000 0.761 32 E CB 1.433 30.930 29.700 -0.339 0.000 1.156 32 E HN 0.680 nan 8.360 nan 0.000 0.412 33 I N 4.213 124.435 120.570 -0.579 0.000 2.418 33 I HA 0.318 4.488 4.170 0.000 0.000 0.287 33 I C -1.094 174.695 176.117 -0.548 0.000 1.008 33 I CA -0.932 60.090 61.300 -0.464 0.000 1.104 33 I CB 0.976 38.838 38.000 -0.230 0.000 1.264 33 I HN 0.483 nan 8.210 nan 0.000 0.438 34 Y N 3.860 124.156 120.300 -0.006 0.000 2.331 34 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 34 Y C 0.755 176.659 175.900 0.007 0.000 0.976 34 Y CA -0.958 57.142 58.100 0.000 0.000 1.137 34 Y CB 1.594 40.053 38.460 0.000 0.000 1.172 34 Y HN 0.477 nan 8.280 nan 0.000 0.478 35 T N -0.127 114.500 114.554 0.122 0.000 2.918 35 T HA 0.957 5.307 4.350 0.000 0.000 0.286 35 T C 0.312 175.060 174.700 0.080 0.000 1.026 35 T CA -0.130 62.019 62.100 0.082 0.000 1.031 35 T CB 2.000 70.901 68.868 0.055 0.000 1.046 35 T HN 1.061 nan 8.240 nan 0.000 0.479 36 G N 1.138 109.974 108.800 0.060 0.000 2.373 36 G HA2 0.427 4.387 3.960 0.000 0.000 0.250 36 G HA3 0.427 4.387 3.960 0.000 0.000 0.250 36 G C -2.175 172.750 174.900 0.043 0.000 1.304 36 G CA -0.854 44.276 45.100 0.050 0.000 0.948 36 G HN 0.866 nan 8.290 nan 0.000 0.474 37 Q N -1.067 118.756 119.800 0.039 0.000 2.394 37 Q HA 0.788 5.128 4.340 0.000 0.000 0.273 37 Q C -1.148 174.870 176.000 0.030 0.000 1.089 37 Q CA -0.595 55.229 55.803 0.035 0.000 0.812 37 Q CB 2.626 31.389 28.738 0.042 0.000 1.353 37 Q HN 0.512 nan 8.270 nan 0.000 0.438 38 L N 2.942 124.181 121.223 0.027 0.000 2.301 38 L HA 0.421 4.761 4.340 0.000 0.000 0.278 38 L C -0.758 176.130 176.870 0.030 0.000 1.022 38 L CA 0.004 54.858 54.840 0.023 0.000 0.854 38 L CB 0.471 42.541 42.059 0.018 0.000 1.226 38 L HN 0.779 nan 8.230 nan 0.000 0.429 39 N N 3.993 122.711 118.700 0.030 0.000 2.688 39 N HA -0.197 4.543 4.740 0.000 0.000 0.258 39 N C 1.010 176.554 175.510 0.057 0.000 1.016 39 N CA 1.486 54.558 53.050 0.036 0.000 0.747 39 N CB -0.783 37.723 38.487 0.031 0.000 0.895 39 N HN 1.134 nan 8.380 nan 0.000 0.543 40 G N -1.644 107.191 108.800 0.059 0.000 2.234 40 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 40 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 40 G C 0.307 175.247 174.900 0.066 0.000 0.987 40 G CA 0.622 45.773 45.100 0.084 0.000 0.625 40 G HN 0.752 nan 8.290 nan 0.000 0.532 41 T N 1.175 115.750 114.554 0.035 0.000 2.767 41 T HA 0.516 4.866 4.350 0.000 0.000 0.288 41 T C 0.050 174.753 174.700 0.004 0.000 0.963 41 T CA -0.161 61.933 62.100 -0.011 0.000 1.019 41 T CB 1.927 70.768 68.868 -0.044 0.000 0.923 41 T HN 0.392 nan 8.240 nan 0.000 0.468 42 E N 2.874 123.076 120.200 0.003 0.000 2.376 42 E HA 0.319 4.669 4.350 0.000 0.000 0.266 42 E C -0.275 176.330 176.600 0.009 0.000 1.009 42 E CA -0.251 56.158 56.400 0.015 0.000 0.902 42 E CB 0.234 29.945 29.700 0.018 0.000 0.972 42 E HN 0.493 nan 8.360 nan 0.000 0.439 43 V N 0.730 120.657 119.914 0.022 0.000 3.160 43 V HA 0.977 5.097 4.120 0.000 0.000 0.310 43 V C -0.916 175.199 176.094 0.036 0.000 1.181 43 V CA -0.705 61.609 62.300 0.024 0.000 1.047 43 V CB 1.866 33.706 31.823 0.029 0.000 1.068 43 V HN 0.738 nan 8.190 nan 0.000 0.441 44 A N 2.594 125.435 122.820 0.035 0.000 2.446 44 A HA 0.788 5.108 4.320 0.000 0.000 0.282 44 A C -1.316 176.296 177.584 0.046 0.000 1.102 44 A CA -0.374 51.686 52.037 0.037 0.000 0.737 44 A CB 1.201 20.212 19.000 0.018 0.000 1.212 44 A HN 1.601 nan 8.150 nan 0.000 0.434 45 L N 3.604 124.879 121.223 0.088 0.000 2.280 45 L HA 0.753 5.093 4.340 0.000 0.000 0.287 45 L C -0.943 175.991 176.870 0.106 0.000 1.023 45 L CA -0.647 54.269 54.840 0.126 0.000 0.819 45 L CB 1.268 43.449 42.059 0.204 0.000 1.212 45 L HN 0.669 nan 8.230 nan 0.000 0.420 46 L N 5.131 126.381 121.223 0.046 0.000 2.295 46 L HA 0.509 4.849 4.340 0.000 0.000 0.285 46 L C -0.488 176.407 176.870 0.042 0.000 1.035 46 L CA -0.097 54.735 54.840 -0.014 0.000 0.806 46 L CB 0.975 43.010 42.059 -0.042 0.000 1.214 46 L HN 0.673 nan 8.230 nan 0.000 0.426 47 K N 2.880 123.301 120.400 0.034 0.000 2.253 47 K HA 0.282 4.602 4.320 0.000 0.000 0.277 47 K C 0.456 177.064 176.600 0.013 0.000 1.053 47 K CA 0.360 56.694 56.287 0.079 0.000 0.892 47 K CB 1.168 33.757 32.500 0.147 0.000 1.102 47 K HN 0.919 nan 8.250 nan 0.000 0.469 48 S N 2.547 118.256 115.700 0.014 0.000 2.475 48 S HA 0.252 4.722 4.470 0.000 0.000 0.224 48 S C 0.814 175.412 174.600 -0.003 0.000 1.042 48 S CA 0.356 58.552 58.200 -0.008 0.000 0.935 48 S CB -0.078 63.115 63.200 -0.013 0.000 0.801 48 S HN 0.953 nan 8.310 nan 0.000 0.509 49 G N 0.673 109.481 108.800 0.014 0.000 2.555 49 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 49 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 49 G C -0.907 174.004 174.900 0.018 0.000 1.275 49 G CA -0.614 44.494 45.100 0.014 0.000 0.871 49 G HN 0.474 nan 8.290 nan 0.000 0.603 50 I N 1.548 122.129 120.570 0.017 0.000 2.440 50 I HA 0.608 4.778 4.170 0.000 0.000 0.294 50 I C 1.091 177.215 176.117 0.011 0.000 0.995 50 I CA 0.787 62.100 61.300 0.022 0.000 1.306 50 I CB 1.192 39.205 38.000 0.021 0.000 1.407 50 I HN 2.096 nan 8.210 nan 0.000 0.501 51 G N 4.503 113.313 108.800 0.017 0.000 2.612 51 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 51 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 51 G C 0.025 174.925 174.900 0.000 0.000 1.274 51 G CA -0.558 44.548 45.100 0.009 0.000 0.849 51 G HN 0.660 nan 8.290 nan 0.000 0.595 52 K N -0.353 120.045 120.400 -0.003 0.000 2.026 52 K HA 0.003 4.323 4.320 0.000 0.000 0.208 52 K C 2.607 179.189 176.600 -0.032 0.000 1.048 52 K CA 1.802 58.088 56.287 -0.003 0.000 0.929 52 K CB -0.257 32.239 32.500 -0.007 0.000 0.713 52 K HN 0.337 nan 8.250 nan 0.000 0.439 53 V N 1.321 121.208 119.914 -0.044 0.000 2.427 53 V HA -0.214 3.907 4.120 0.000 0.000 0.248 53 V C 2.323 178.390 176.094 -0.045 0.000 1.051 53 V CA 1.962 64.230 62.300 -0.053 0.000 1.048 53 V CB -0.621 31.171 31.823 -0.052 0.000 0.666 53 V HN 0.376 nan 8.190 nan 0.000 0.456 54 A N 0.056 122.856 122.820 -0.034 0.000 1.898 54 A HA -0.063 4.258 4.320 0.000 0.000 0.216 54 A C 2.408 179.971 177.584 -0.035 0.000 1.181 54 A CA 1.914 53.933 52.037 -0.031 0.000 0.620 54 A CB -0.704 18.284 19.000 -0.019 0.000 0.819 54 A HN 0.546 nan 8.150 nan 0.000 0.442 55 A N -0.235 122.566 122.820 -0.032 0.000 1.930 55 A HA 0.214 4.534 4.320 0.000 0.000 0.217 55 A C 2.456 180.004 177.584 -0.061 0.000 1.175 55 A CA 1.922 53.935 52.037 -0.040 0.000 0.627 55 A CB -0.852 18.128 19.000 -0.032 0.000 0.815 55 A HN 0.950 nan 8.150 nan 0.000 0.443 56 A N -0.192 122.588 122.820 -0.066 0.000 1.872 56 A HA 0.002 4.322 4.320 0.000 0.000 0.214 56 A C 2.196 179.739 177.584 -0.069 0.000 1.187 56 A CA 1.352 53.338 52.037 -0.084 0.000 0.614 56 A CB -0.699 18.238 19.000 -0.105 0.000 0.826 56 A HN 0.618 nan 8.150 nan 0.000 0.442 57 L N -0.356 120.831 121.223 -0.059 0.000 1.990 57 L HA -0.165 4.175 4.340 0.000 0.000 0.213 57 L C 2.473 179.305 176.870 -0.062 0.000 1.072 57 L CA 2.066 56.875 54.840 -0.052 0.000 0.755 57 L CB -0.733 41.298 42.059 -0.047 0.000 0.889 57 L HN 0.400 nan 8.230 nan 0.000 0.432 58 G N -1.188 107.573 108.800 -0.064 0.000 2.418 58 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 58 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 58 G C 1.618 176.466 174.900 -0.087 0.000 1.158 58 G CA 0.746 45.802 45.100 -0.073 0.000 0.771 58 G HN 0.620 nan 8.290 nan 0.000 0.545 59 A N 0.319 123.085 122.820 -0.090 0.000 1.902 59 A HA -0.024 4.296 4.320 0.000 0.000 0.217 59 A C 2.532 180.015 177.584 -0.168 0.000 1.181 59 A CA 2.459 54.428 52.037 -0.115 0.000 0.623 59 A CB -0.954 17.980 19.000 -0.111 0.000 0.818 59 A HN 0.296 nan 8.150 nan 0.000 0.443 60 T N 0.527 114.997 114.554 -0.141 0.000 2.708 60 T HA -0.096 4.254 4.350 0.000 0.000 0.266 60 T C 1.826 176.423 174.700 -0.171 0.000 1.037 60 T CA 1.490 63.487 62.100 -0.173 0.000 1.146 60 T CB -0.400 68.452 68.868 -0.026 0.000 0.865 60 T HN 0.370 nan 8.240 nan 0.000 0.435 61 L N 0.323 121.481 121.223 -0.108 0.000 2.017 61 L HA -0.077 4.263 4.340 0.000 0.000 0.208 61 L C 2.486 179.309 176.870 -0.077 0.000 1.073 61 L CA 0.866 55.656 54.840 -0.084 0.000 0.745 61 L CB -0.610 41.392 42.059 -0.096 0.000 0.894 61 L HN 0.218 nan 8.230 nan 0.000 0.432 62 L N -0.152 121.010 121.223 -0.102 0.000 2.042 62 L HA -0.233 4.107 4.340 0.000 0.000 0.210 62 L C 2.320 179.126 176.870 -0.107 0.000 1.076 62 L CA 1.792 56.583 54.840 -0.082 0.000 0.749 62 L CB -0.402 41.605 42.059 -0.086 0.000 0.893 62 L HN 0.110 nan 8.230 nan 0.000 0.432 63 L N -1.055 120.036 121.223 -0.220 0.000 2.027 63 L HA -0.137 4.203 4.340 0.000 0.000 0.206 63 L C 2.668 179.387 176.870 -0.251 0.000 1.074 63 L CA 1.062 55.712 54.840 -0.318 0.000 0.745 63 L CB -0.689 40.954 42.059 -0.692 0.000 0.898 63 L HN 0.287 nan 8.230 nan 0.000 0.433 64 E N -0.552 119.514 120.200 -0.223 0.000 2.047 64 E HA -0.247 4.103 4.350 0.000 0.000 0.191 64 E C 2.057 178.641 176.600 -0.027 0.000 0.987 64 E CA 1.457 57.804 56.400 -0.087 0.000 0.799 64 E CB -0.179 29.506 29.700 -0.024 0.000 0.752 64 E HN 0.520 nan 8.360 nan 0.000 0.449 65 H N -1.346 117.670 119.070 -0.090 0.000 2.436 65 H HA 0.037 4.593 4.556 0.000 0.000 0.294 65 H C 1.499 176.792 175.328 -0.058 0.000 1.048 65 H CA 1.407 57.416 56.048 -0.065 0.000 1.353 65 H CB 0.331 30.052 29.762 -0.068 0.000 1.414 65 H HN 0.083 nan 8.280 nan 0.000 0.536 66 C N -0.295 119.008 119.300 0.005 0.000 3.580 66 C HA 0.238 4.698 4.460 0.000 0.000 0.337 66 C C 0.317 175.283 174.990 -0.039 0.000 1.412 66 C CA -0.469 58.538 59.018 -0.019 0.000 1.797 66 C CB -0.021 27.731 27.740 0.021 0.000 2.470 66 C HN 0.476 nan 8.230 nan 0.000 0.691 67 K N 0.837 121.204 120.400 -0.055 0.000 3.490 67 K HA -0.171 4.149 4.320 0.000 0.000 0.273 67 K C -2.382 174.200 176.600 -0.031 0.000 0.916 67 K CA 0.240 56.498 56.287 -0.049 0.000 0.718 67 K CB -1.206 31.272 32.500 -0.036 0.000 1.477 67 K HN 0.502 nan 8.250 nan 0.000 0.452 68 P HA -0.009 nan 4.420 nan 0.000 0.272 68 P C 0.029 177.324 177.300 -0.009 0.000 1.223 68 P CA -0.039 63.050 63.100 -0.017 0.000 0.784 68 P CB 0.704 32.395 31.700 -0.016 0.000 0.923 69 D N -0.254 120.143 120.400 -0.004 0.000 2.194 69 D HA 0.007 4.647 4.640 0.000 0.000 0.204 69 D C 0.909 177.216 176.300 0.012 0.000 0.964 69 D CA 1.318 55.320 54.000 0.002 0.000 0.846 69 D CB 0.380 41.177 40.800 -0.005 0.000 0.962 69 D HN 0.315 nan 8.370 nan 0.000 0.490 70 V N -2.119 117.803 119.914 0.013 0.000 3.181 70 V HA 0.533 4.653 4.120 0.000 0.000 0.308 70 V C -1.145 174.973 176.094 0.040 0.000 1.214 70 V CA -1.070 61.248 62.300 0.030 0.000 1.053 70 V CB 2.986 34.817 31.823 0.013 0.000 1.069 70 V HN -0.223 nan 8.190 nan 0.000 0.441 71 I N 2.236 122.853 120.570 0.077 0.000 2.465 71 I HA 0.567 4.737 4.170 0.000 0.000 0.291 71 I C -0.629 175.551 176.117 0.106 0.000 1.014 71 I CA -0.644 60.706 61.300 0.084 0.000 1.093 71 I CB 1.680 39.739 38.000 0.100 0.000 1.267 71 I HN 0.628 nan 8.210 nan 0.000 0.431 72 I N 5.695 126.309 120.570 0.073 0.000 2.389 72 I HA 0.311 4.481 4.170 0.000 0.000 0.288 72 I C 0.173 176.334 176.117 0.073 0.000 0.999 72 I CA -0.446 60.898 61.300 0.074 0.000 1.129 72 I CB 1.739 39.766 38.000 0.045 0.000 1.288 72 I HN 0.536 nan 8.210 nan 0.000 0.444 73 N N 4.444 123.200 118.700 0.093 0.000 2.425 73 N HA 0.319 5.059 4.740 0.000 0.000 0.268 73 N C -0.822 174.727 175.510 0.065 0.000 0.991 73 N CA -0.027 53.065 53.050 0.070 0.000 0.931 73 N CB 1.441 39.969 38.487 0.069 0.000 1.130 73 N HN 0.563 nan 8.380 nan 0.000 0.493 74 T N 1.705 116.293 114.554 0.057 0.000 2.905 74 T HA 0.838 5.188 4.350 0.000 0.000 0.283 74 T C 0.048 174.786 174.700 0.063 0.000 1.031 74 T CA 0.470 62.604 62.100 0.056 0.000 1.002 74 T CB 1.293 70.190 68.868 0.047 0.000 1.200 74 T HN 0.836 nan 8.240 nan 0.000 0.560 75 G N 1.131 109.971 108.800 0.066 0.000 2.298 75 G HA2 0.252 4.212 3.960 0.000 0.000 0.309 75 G HA3 0.252 4.212 3.960 0.000 0.000 0.309 75 G C -0.299 174.659 174.900 0.098 0.000 1.279 75 G CA 0.053 45.203 45.100 0.084 0.000 1.042 75 G HN 1.406 nan 8.290 nan 0.000 0.480 76 S N -0.629 115.156 115.700 0.142 0.000 2.719 76 S HA 1.021 5.491 4.470 0.000 0.000 0.285 76 S C 0.265 174.969 174.600 0.173 0.000 1.137 76 S CA 0.750 59.052 58.200 0.170 0.000 1.012 76 S CB 1.705 65.060 63.200 0.257 0.000 1.134 76 S HN 2.652 nan 8.310 nan 0.000 0.544 77 A N -0.707 122.219 122.820 0.177 0.000 2.583 77 A HA 0.681 5.001 4.320 0.000 0.000 0.292 77 A C -0.305 177.346 177.584 0.112 0.000 1.045 77 A CA -0.488 51.626 52.037 0.129 0.000 0.672 77 A CB 0.382 19.431 19.000 0.082 0.000 1.283 77 A HN 1.516 nan 8.150 nan 0.000 0.419 78 G N 0.338 109.168 108.800 0.050 0.000 2.320 78 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 78 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 78 G C 0.397 175.299 174.900 0.003 0.000 1.126 78 G CA 0.332 45.436 45.100 0.007 0.000 0.896 78 G HN 1.400 nan 8.290 nan 0.000 0.436 79 G N 0.929 109.735 108.800 0.010 0.000 2.403 79 G HA2 0.413 4.373 3.960 0.000 0.000 0.259 79 G HA3 0.413 4.373 3.960 0.000 0.000 0.259 79 G C 0.662 175.557 174.900 -0.008 0.000 1.244 79 G CA -0.491 44.611 45.100 0.002 0.000 0.849 79 G HN 0.563 nan 8.290 nan 0.000 0.532 80 L N 1.579 122.799 121.223 -0.004 0.000 2.653 80 L HA 0.294 4.634 4.340 0.000 0.000 0.230 80 L C 1.881 178.752 176.870 0.002 0.000 1.055 80 L CA 0.034 54.872 54.840 -0.004 0.000 0.880 80 L CB -0.051 42.007 42.059 -0.002 0.000 1.195 80 L HN 0.577 nan 8.230 nan 0.000 0.492 81 A N 1.519 124.342 122.820 0.005 0.000 2.445 81 A HA 0.220 4.541 4.320 0.000 0.000 0.242 81 A C -1.284 176.300 177.584 0.000 0.000 1.075 81 A CA -0.828 51.213 52.037 0.006 0.000 0.777 81 A CB -0.269 18.736 19.000 0.007 0.000 1.013 81 A HN 0.049 nan 8.150 nan 0.000 0.493 82 P HA -0.150 nan 4.420 nan 0.000 0.217 82 P C 1.077 178.373 177.300 -0.006 0.000 1.150 82 P CA 2.055 65.153 63.100 -0.003 0.000 0.832 82 P CB -0.271 31.429 31.700 -0.000 0.000 0.787 83 T N -3.145 111.406 114.554 -0.005 0.000 3.194 83 T HA 0.206 4.556 4.350 0.000 0.000 0.251 83 T C 0.846 175.539 174.700 -0.013 0.000 1.132 83 T CA -0.188 61.907 62.100 -0.008 0.000 1.028 83 T CB -0.755 68.109 68.868 -0.006 0.000 0.976 83 T HN -0.038 nan 8.240 nan 0.000 0.535 84 L N 1.321 122.536 121.223 -0.014 0.000 2.326 84 L HA 0.508 4.848 4.340 0.000 0.000 0.278 84 L C 0.294 177.145 176.870 -0.033 0.000 1.092 84 L CA -0.526 54.303 54.840 -0.019 0.000 0.810 84 L CB 1.071 43.123 42.059 -0.012 0.000 1.153 84 L HN 0.085 nan 8.230 nan 0.000 0.439 85 K N 1.499 121.872 120.400 -0.046 0.000 2.400 85 K HA 0.481 4.801 4.320 0.000 0.000 0.246 85 K C -1.123 175.416 176.600 -0.102 0.000 0.995 85 K CA -1.036 55.204 56.287 -0.079 0.000 0.840 85 K CB 2.451 34.904 32.500 -0.078 0.000 1.293 85 K HN 0.127 nan 8.250 nan 0.000 0.445 86 V N 1.738 121.542 119.914 -0.183 0.000 2.720 86 V HA 0.021 4.141 4.120 0.000 0.000 0.307 86 V C 1.367 177.378 176.094 -0.137 0.000 1.071 86 V CA 2.241 64.407 62.300 -0.223 0.000 1.199 86 V CB 0.304 31.787 31.823 -0.566 0.000 0.900 86 V HN 1.138 nan 8.190 nan 0.000 0.494 87 G N 3.802 112.566 108.800 -0.060 0.000 2.258 87 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 87 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 87 G C 0.016 174.909 174.900 -0.011 0.000 1.006 87 G CA 0.083 45.171 45.100 -0.019 0.000 0.620 87 G HN 0.674 nan 8.290 nan 0.000 0.511 88 D N 1.160 121.547 120.400 -0.020 0.000 2.382 88 D HA 0.425 5.065 4.640 0.000 0.000 0.240 88 D C 1.080 177.382 176.300 0.003 0.000 1.146 88 D CA -0.048 53.946 54.000 -0.010 0.000 0.897 88 D CB 0.601 41.392 40.800 -0.016 0.000 1.197 88 D HN 0.169 nan 8.370 nan 0.000 0.432 89 I N 1.572 122.146 120.570 0.006 0.000 2.428 89 I HA 0.161 4.332 4.170 0.000 0.000 0.289 89 I C 0.262 176.388 176.117 0.015 0.000 1.019 89 I CA -0.704 60.604 61.300 0.013 0.000 1.351 89 I CB 0.870 38.877 38.000 0.011 0.000 1.412 89 I HN 0.057 nan 8.210 nan 0.000 0.513 90 V N 4.877 124.804 119.914 0.022 0.000 2.487 90 V HA 0.697 4.817 4.120 0.000 0.000 0.298 90 V C -0.443 175.667 176.094 0.027 0.000 1.028 90 V CA -0.673 61.641 62.300 0.023 0.000 0.860 90 V CB 1.693 33.533 31.823 0.027 0.000 0.991 90 V HN 0.372 nan 8.190 nan 0.000 0.427 91 V N 4.247 124.174 119.914 0.021 0.000 2.495 91 V HA 0.603 4.723 4.120 0.000 0.000 0.298 91 V C 0.579 176.687 176.094 0.023 0.000 1.031 91 V CA -0.072 62.240 62.300 0.020 0.000 0.871 91 V CB 2.206 34.032 31.823 0.006 0.000 0.988 91 V HN 1.198 nan 8.190 nan 0.000 0.432 92 S N 1.996 117.716 115.700 0.034 0.000 2.528 92 S HA 0.269 4.739 4.470 0.000 0.000 0.277 92 S C 0.208 174.811 174.600 0.006 0.000 1.297 92 S CA -0.472 57.755 58.200 0.046 0.000 1.052 92 S CB 1.273 64.545 63.200 0.119 0.000 0.917 92 S HN 0.695 nan 8.310 nan 0.000 0.492 93 D N 1.224 121.633 120.400 0.015 0.000 2.324 93 D HA 0.233 4.873 4.640 0.000 0.000 0.212 93 D C 0.499 176.809 176.300 0.016 0.000 0.984 93 D CA 0.728 54.725 54.000 -0.005 0.000 0.885 93 D CB 0.340 41.145 40.800 0.008 0.000 0.996 93 D HN 0.860 nan 8.370 nan 0.000 0.505 94 E N -1.020 119.221 120.200 0.067 0.000 2.416 94 E HA 0.588 4.938 4.350 0.000 0.000 0.280 94 E C -1.950 174.735 176.600 0.142 0.000 1.055 94 E CA -0.821 55.655 56.400 0.126 0.000 0.825 94 E CB 1.968 31.713 29.700 0.074 0.000 1.312 94 E HN -0.097 nan 8.360 nan 0.000 0.452 95 A N 2.391 125.314 122.820 0.171 0.000 2.398 95 A HA 0.811 5.131 4.320 0.000 0.000 0.301 95 A C -1.166 176.412 177.584 -0.010 0.000 1.041 95 A CA -0.561 51.517 52.037 0.069 0.000 0.711 95 A CB 1.366 20.402 19.000 0.060 0.000 1.240 95 A HN 0.528 nan 8.150 nan 0.000 0.420 96 R N 0.642 121.054 120.500 -0.146 0.000 2.725 96 R HA 0.424 4.764 4.340 0.000 0.000 0.277 96 R C -1.632 174.502 176.300 -0.277 0.000 0.987 96 R CA -0.639 55.328 56.100 -0.221 0.000 0.901 96 R CB 1.886 32.052 30.300 -0.224 0.000 1.207 96 R HN 0.732 nan 8.270 nan 0.000 0.463 97 Y N 1.918 122.173 120.300 -0.075 0.000 2.402 97 Y HA -0.006 4.544 4.550 0.000 0.000 0.333 97 Y C 1.558 177.387 175.900 -0.118 0.000 1.076 97 Y CA 0.054 58.084 58.100 -0.117 0.000 1.299 97 Y CB 0.563 38.984 38.460 -0.065 0.000 1.197 97 Y HN 0.755 nan 8.280 nan 0.000 0.517 98 H N -1.099 118.026 119.070 0.092 0.000 2.539 98 H HA 0.055 4.611 4.556 0.000 0.000 0.269 98 H C 0.158 175.734 175.328 0.414 0.000 0.980 98 H CA 0.466 56.671 56.048 0.263 0.000 1.152 98 H CB 0.051 29.900 29.762 0.146 0.000 1.407 98 H HN 0.591 nan 8.280 nan 0.000 0.564 99 D N 0.169 120.578 120.400 0.015 0.000 2.538 99 D HA 0.292 4.932 4.640 0.000 0.000 0.231 99 D C 0.185 176.455 176.300 -0.050 0.000 1.229 99 D CA -0.328 53.708 54.000 0.060 0.000 0.828 99 D CB -0.217 40.545 40.800 -0.063 0.000 1.035 99 D HN 0.430 nan 8.370 nan 0.000 0.495 100 A N 0.280 123.028 122.820 -0.119 0.000 2.290 100 A HA 0.554 4.874 4.320 0.000 0.000 0.310 100 A C -0.862 176.507 177.584 -0.359 0.000 1.202 100 A CA -0.592 51.321 52.037 -0.207 0.000 0.837 100 A CB 0.993 19.905 19.000 -0.148 0.000 1.139 100 A HN 0.078 nan 8.150 nan 0.000 0.509 101 D N 2.384 122.650 120.400 -0.223 0.000 2.375 101 D HA 0.342 4.982 4.640 0.000 0.000 0.241 101 D C -0.850 175.440 176.300 -0.017 0.000 1.361 101 D CA -0.172 53.716 54.000 -0.186 0.000 0.995 101 D CB 1.367 42.134 40.800 -0.055 0.000 1.312 101 D HN 0.138 nan 8.370 nan 0.000 0.576 102 V N 3.312 123.246 119.914 0.033 0.000 2.915 102 V HA 0.067 4.187 4.120 0.000 0.000 0.364 102 V C 2.028 178.319 176.094 0.329 0.000 1.354 102 V CA 0.407 62.822 62.300 0.193 0.000 1.213 102 V CB 0.120 31.978 31.823 0.059 0.000 1.268 102 V HN 0.679 nan 8.190 nan 0.000 0.557 103 T N -1.542 113.137 114.554 0.209 0.000 2.929 103 T HA -0.123 4.227 4.350 0.000 0.000 0.271 103 T C 1.913 176.698 174.700 0.141 0.000 1.085 103 T CA 1.415 63.632 62.100 0.194 0.000 1.125 103 T CB -0.086 68.888 68.868 0.177 0.000 0.874 103 T HN 0.516 nan 8.240 nan 0.000 0.494 104 A N 0.488 123.373 122.820 0.109 0.000 2.125 104 A HA 0.211 4.531 4.320 0.000 0.000 0.219 104 A C 1.539 178.994 177.584 -0.215 0.000 1.156 104 A CA 0.651 52.641 52.037 -0.077 0.000 0.671 104 A CB -0.875 18.029 19.000 -0.160 0.000 0.794 104 A HN 0.586 nan 8.150 nan 0.000 0.459 105 F N -1.301 118.716 119.950 0.112 0.000 2.664 105 F HA 0.383 4.911 4.527 0.000 0.000 0.303 105 F C 1.697 177.442 175.800 -0.091 0.000 1.092 105 F CA 0.556 58.606 58.000 0.083 0.000 1.305 105 F CB 0.492 39.651 39.000 0.264 0.000 1.054 105 F HN 0.322 nan 8.300 nan 0.000 0.565 106 G N -0.645 108.193 108.800 0.064 0.000 2.157 106 G HA2 -0.303 3.657 3.960 0.000 0.000 0.239 106 G HA3 -0.303 3.657 3.960 0.000 0.000 0.239 106 G C -0.050 174.759 174.900 -0.151 0.000 0.982 106 G CA -0.499 44.556 45.100 -0.075 0.000 0.650 106 G HN 0.285 nan 8.290 nan 0.000 0.527 107 Y N 0.588 120.942 120.300 0.090 0.000 2.316 107 Y HA 0.536 5.087 4.550 0.000 0.000 0.324 107 Y C 1.033 176.961 175.900 0.047 0.000 1.267 107 Y CA -0.305 57.826 58.100 0.052 0.000 1.311 107 Y CB 0.625 39.108 38.460 0.039 0.000 1.267 107 Y HN 0.265 nan 8.280 nan 0.000 0.516 108 E N 0.930 121.246 120.200 0.193 0.000 2.404 108 E HA -0.028 4.322 4.350 0.000 0.000 0.261 108 E C -1.202 175.493 176.600 0.158 0.000 1.074 108 E CA -0.447 56.037 56.400 0.140 0.000 0.917 108 E CB 0.429 30.194 29.700 0.107 0.000 0.965 108 E HN 0.613 nan 8.360 nan 0.000 0.433 109 Y N 2.744 123.087 120.300 0.071 0.000 2.717 109 Y HA 0.145 4.696 4.550 0.000 0.000 0.330 109 Y C 1.196 177.227 175.900 0.217 0.000 1.217 109 Y CA 1.888 60.042 58.100 0.090 0.000 1.506 109 Y CB 0.503 38.941 38.460 -0.036 0.000 1.268 109 Y HN 0.750 nan 8.280 nan 0.000 0.561 110 G N 3.576 112.155 108.800 -0.368 0.000 2.241 110 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 110 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 110 G C 0.196 175.147 174.900 0.084 0.000 0.998 110 G CA 0.213 45.336 45.100 0.040 0.000 0.621 110 G HN 0.775 nan 8.290 nan 0.000 0.519 111 Q N 0.725 120.545 119.800 0.033 0.000 2.267 111 Q HA 0.659 4.999 4.340 0.000 0.000 0.255 111 Q C -0.017 175.933 176.000 -0.082 0.000 0.923 111 Q CA -0.551 55.254 55.803 0.003 0.000 0.925 111 Q CB 0.507 29.272 28.738 0.045 0.000 1.195 111 Q HN 0.445 nan 8.270 nan 0.000 0.417 112 L N 5.793 126.955 121.223 -0.102 0.000 2.334 112 L HA 0.489 4.829 4.340 0.000 0.000 0.275 112 L C -2.107 174.539 176.870 -0.372 0.000 1.036 112 L CA -2.506 52.203 54.840 -0.218 0.000 0.807 112 L CB 1.522 43.539 42.059 -0.071 0.000 1.231 112 L HN 0.614 nan 8.230 nan 0.000 0.438 113 P HA 0.067 nan 4.420 nan 0.000 0.264 113 P C 0.615 177.789 177.300 -0.210 0.000 1.193 113 P CA 0.637 63.360 63.100 -0.629 0.000 0.763 113 P CB 0.681 32.004 31.700 -0.630 0.000 0.810 114 G N 1.131 109.888 108.800 -0.073 0.000 2.175 114 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 114 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 114 G C 0.115 175.006 174.900 -0.014 0.000 0.982 114 G CA -0.137 44.957 45.100 -0.009 0.000 0.641 114 G HN 0.658 nan 8.290 nan 0.000 0.527 115 C N 1.681 120.926 119.300 -0.092 0.000 2.667 115 C HA 0.831 5.291 4.460 0.000 0.000 0.323 115 C C -1.775 173.045 174.990 -0.284 0.000 1.214 115 C CA -1.317 57.573 59.018 -0.213 0.000 1.721 115 C CB 2.024 29.598 27.740 -0.275 0.000 2.275 115 C HN 0.380 nan 8.230 nan 0.000 0.491 116 P HA 0.218 nan 4.420 nan 0.000 0.276 116 P C 0.167 177.183 177.300 -0.473 0.000 1.244 116 P CA 0.114 62.972 63.100 -0.403 0.000 0.801 116 P CB 0.728 32.159 31.700 -0.448 0.000 1.006 117 A N 2.189 124.858 122.820 -0.251 0.000 1.986 117 A HA 0.059 4.379 4.320 0.000 0.000 0.220 117 A C 1.207 178.635 177.584 -0.261 0.000 1.171 117 A CA 1.907 53.844 52.037 -0.167 0.000 0.640 117 A CB -1.167 17.806 19.000 -0.045 0.000 0.811 117 A HN 0.746 nan 8.150 nan 0.000 0.451 118 G N -3.000 105.568 108.800 -0.388 0.000 2.690 118 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 118 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 118 G C -1.232 173.349 174.900 -0.533 0.000 1.403 118 G CA -0.780 44.091 45.100 -0.381 0.000 0.864 118 G HN 0.045 nan 8.290 nan 0.000 0.480 119 F N 0.857 120.765 119.950 -0.069 0.000 2.402 119 F HA 0.464 4.991 4.527 0.000 0.000 0.355 119 F C 0.736 176.662 175.800 0.210 0.000 1.123 119 F CA -0.678 57.336 58.000 0.024 0.000 1.021 119 F CB 2.175 41.137 39.000 -0.063 0.000 1.160 119 F HN -0.001 nan 8.300 nan 0.000 0.451 120 K N 2.575 123.171 120.400 0.327 0.000 2.297 120 K HA 0.616 4.937 4.320 0.000 0.000 0.286 120 K C 0.056 176.667 176.600 0.019 0.000 1.053 120 K CA -0.519 55.876 56.287 0.180 0.000 0.940 120 K CB 1.134 33.685 32.500 0.085 0.000 1.019 120 K HN 0.719 nan 8.250 nan 0.000 0.475 121 A N 2.786 125.453 122.820 -0.256 0.000 2.386 121 A HA 0.032 4.352 4.320 0.000 0.000 0.248 121 A C -0.302 177.031 177.584 -0.420 0.000 1.082 121 A CA -0.379 51.172 52.037 -0.809 0.000 0.789 121 A CB 0.269 18.932 19.000 -0.562 0.000 1.025 121 A HN 0.811 nan 8.150 nan 0.000 0.490 122 D N 0.582 120.719 120.400 -0.438 0.000 2.417 122 D HA 0.099 4.739 4.640 0.000 0.000 0.250 122 D C 0.538 176.753 176.300 -0.142 0.000 1.166 122 D CA 0.153 54.028 54.000 -0.209 0.000 0.881 122 D CB 0.609 41.308 40.800 -0.168 0.000 1.164 122 D HN 0.443 nan 8.370 nan 0.000 0.467 123 D N 3.285 123.632 120.400 -0.087 0.000 2.104 123 D HA -0.167 4.473 4.640 0.000 0.000 0.194 123 D C 1.589 177.857 176.300 -0.054 0.000 0.994 123 D CA 1.213 55.177 54.000 -0.061 0.000 0.830 123 D CB 0.157 40.934 40.800 -0.039 0.000 0.959 123 D HN 0.517 nan 8.370 nan 0.000 0.452 124 K N 0.088 120.458 120.400 -0.049 0.000 2.026 124 K HA -0.120 4.200 4.320 0.000 0.000 0.208 124 K C 2.187 178.759 176.600 -0.047 0.000 1.048 124 K CA 0.510 56.772 56.287 -0.041 0.000 0.929 124 K CB -0.214 32.265 32.500 -0.035 0.000 0.713 124 K HN 0.016 nan 8.250 nan 0.000 0.439 125 L N 1.401 122.587 121.223 -0.062 0.000 2.012 125 L HA -0.186 4.154 4.340 0.000 0.000 0.210 125 L C 2.205 179.039 176.870 -0.060 0.000 1.073 125 L CA 1.582 56.384 54.840 -0.063 0.000 0.748 125 L CB -0.489 41.517 42.059 -0.088 0.000 0.891 125 L HN 0.182 nan 8.230 nan 0.000 0.431 126 I N -1.186 119.339 120.570 -0.074 0.000 2.226 126 I HA -0.309 3.861 4.170 0.000 0.000 0.245 126 I C 2.524 178.618 176.117 -0.037 0.000 1.100 126 I CA 1.187 62.452 61.300 -0.059 0.000 1.374 126 I CB -0.502 37.459 38.000 -0.066 0.000 1.057 126 I HN 0.236 nan 8.210 nan 0.000 0.413 127 A N 0.644 123.443 122.820 -0.035 0.000 1.933 127 A HA -0.128 4.192 4.320 0.000 0.000 0.218 127 A C 2.516 180.088 177.584 -0.020 0.000 1.175 127 A CA 1.761 53.784 52.037 -0.024 0.000 0.628 127 A CB -0.733 18.253 19.000 -0.022 0.000 0.814 127 A HN 0.431 nan 8.150 nan 0.000 0.444 128 A N -0.230 122.576 122.820 -0.023 0.000 1.930 128 A HA 0.238 4.558 4.320 0.000 0.000 0.217 128 A C 2.452 180.028 177.584 -0.014 0.000 1.175 128 A CA 1.767 53.793 52.037 -0.018 0.000 0.627 128 A CB -0.865 18.121 19.000 -0.023 0.000 0.815 128 A HN 0.994 nan 8.150 nan 0.000 0.443 129 A N -0.297 122.514 122.820 -0.016 0.000 1.933 129 A HA -0.132 4.189 4.320 0.000 0.000 0.218 129 A C 1.931 179.511 177.584 -0.006 0.000 1.175 129 A CA 1.614 53.645 52.037 -0.009 0.000 0.628 129 A CB -0.341 18.653 19.000 -0.010 0.000 0.814 129 A HN 0.459 nan 8.150 nan 0.000 0.444 130 E N -0.088 120.106 120.200 -0.009 0.000 2.107 130 E HA -0.054 4.296 4.350 0.000 0.000 0.191 130 E C 2.345 178.942 176.600 -0.004 0.000 0.982 130 E CA 1.046 57.443 56.400 -0.006 0.000 0.809 130 E CB -0.543 29.153 29.700 -0.008 0.000 0.756 130 E HN 0.571 nan 8.360 nan 0.000 0.459 131 A N 1.007 123.823 122.820 -0.005 0.000 1.908 131 A HA -0.204 4.116 4.320 0.000 0.000 0.218 131 A C 2.603 180.187 177.584 -0.001 0.000 1.181 131 A CA 1.550 53.585 52.037 -0.003 0.000 0.627 131 A CB -0.921 18.077 19.000 -0.003 0.000 0.818 131 A HN 0.347 nan 8.150 nan 0.000 0.445 132 C N -0.842 118.457 119.300 -0.001 0.000 2.440 132 C HA -0.014 4.446 4.460 0.000 0.000 0.278 132 C C 2.529 177.520 174.990 0.002 0.000 1.295 132 C CA 0.752 59.771 59.018 0.002 0.000 1.738 132 C CB -1.371 26.370 27.740 0.002 0.000 1.987 132 C HN 0.622 nan 8.230 nan 0.000 0.492 133 I N 1.558 122.129 120.570 0.001 0.000 2.226 133 I HA -0.230 3.941 4.170 0.000 0.000 0.245 133 I C 2.754 178.872 176.117 0.001 0.000 1.100 133 I CA 1.639 62.940 61.300 0.002 0.000 1.374 133 I CB -0.471 37.529 38.000 0.001 0.000 1.057 133 I HN 0.295 nan 8.210 nan 0.000 0.413 134 A N 0.363 123.183 122.820 0.000 0.000 1.858 134 A HA -0.237 4.083 4.320 0.000 0.000 0.216 134 A C 2.196 179.780 177.584 0.001 0.000 1.190 134 A CA 1.737 53.774 52.037 0.000 0.000 0.617 134 A CB -0.668 18.332 19.000 -0.000 0.000 0.827 134 A HN 0.406 nan 8.150 nan 0.000 0.443 135 E N -0.495 119.706 120.200 0.002 0.000 2.209 135 E HA -0.124 4.226 4.350 0.000 0.000 0.196 135 E C 1.474 178.075 176.600 0.002 0.000 0.993 135 E CA 1.066 57.467 56.400 0.002 0.000 0.819 135 E CB -0.185 29.517 29.700 0.003 0.000 0.745 135 E HN 0.624 nan 8.360 nan 0.000 0.477 136 L N -0.249 120.975 121.223 0.002 0.000 2.607 136 L HA 0.144 4.484 4.340 0.000 0.000 0.228 136 L C -0.211 176.660 176.870 0.002 0.000 1.123 136 L CA -0.152 54.690 54.840 0.003 0.000 0.890 136 L CB -0.213 41.848 42.059 0.004 0.000 1.103 136 L HN 0.070 nan 8.230 nan 0.000 0.468 137 N N 0.806 119.507 118.700 0.001 0.000 2.714 137 N HA -0.179 4.561 4.740 0.000 0.000 0.253 137 N C -0.654 174.856 175.510 0.000 0.000 1.024 137 N CA 0.168 53.218 53.050 0.001 0.000 0.726 137 N CB -1.068 37.419 38.487 0.001 0.000 0.908 137 N HN 0.255 nan 8.380 nan 0.000 0.542 138 L N -0.102 121.121 121.223 0.001 0.000 2.387 138 L HA 0.397 4.737 4.340 0.000 0.000 0.266 138 L C 0.569 177.439 176.870 -0.001 0.000 1.059 138 L CA -0.819 54.022 54.840 0.000 0.000 0.801 138 L CB 1.021 43.082 42.059 0.002 0.000 1.223 138 L HN 0.178 nan 8.230 nan 0.000 0.456 139 N N 0.716 119.414 118.700 -0.003 0.000 2.419 139 N HA 0.570 5.310 4.740 0.000 0.000 0.264 139 N C -0.853 174.655 175.510 -0.002 0.000 1.031 139 N CA -0.190 52.858 53.050 -0.004 0.000 0.951 139 N CB 1.462 39.944 38.487 -0.008 0.000 1.101 139 N HN 0.649 nan 8.380 nan 0.000 0.488 140 A N 1.908 124.728 122.820 -0.001 0.000 2.527 140 A HA 0.816 5.136 4.320 0.000 0.000 0.293 140 A C -1.167 176.419 177.584 0.002 0.000 1.117 140 A CA -0.570 51.468 52.037 0.002 0.000 0.723 140 A CB 1.401 20.403 19.000 0.003 0.000 1.313 140 A HN 0.375 nan 8.150 nan 0.000 0.411 141 V N 0.553 120.470 119.914 0.005 0.000 2.760 141 V HA 0.628 4.748 4.120 0.000 0.000 0.309 141 V C -0.251 175.849 176.094 0.009 0.000 1.077 141 V CA -0.605 61.698 62.300 0.006 0.000 0.910 141 V CB 1.945 33.772 31.823 0.007 0.000 1.008 141 V HN 0.982 nan 8.190 nan 0.000 0.424 142 R N 1.762 122.267 120.500 0.008 0.000 2.562 142 R HA 0.829 5.169 4.340 0.000 0.000 0.298 142 R C 0.050 176.357 176.300 0.012 0.000 0.961 142 R CA 0.422 56.527 56.100 0.008 0.000 0.881 142 R CB 1.949 32.251 30.300 0.003 0.000 1.159 142 R HN 1.089 nan 8.270 nan 0.000 0.450 143 G N 2.461 111.271 108.800 0.017 0.000 2.360 143 G HA2 0.111 4.071 3.960 0.000 0.000 0.276 143 G HA3 0.111 4.071 3.960 0.000 0.000 0.276 143 G C -2.034 172.883 174.900 0.029 0.000 1.256 143 G CA -0.819 44.295 45.100 0.022 0.000 0.890 143 G HN 0.551 nan 8.290 nan 0.000 0.486 144 L N 1.099 122.342 121.223 0.033 0.000 2.367 144 L HA 0.725 5.065 4.340 0.000 0.000 0.275 144 L C -0.150 176.728 176.870 0.014 0.000 1.129 144 L CA -0.247 54.611 54.840 0.030 0.000 0.839 144 L CB 0.246 42.329 42.059 0.040 0.000 1.133 144 L HN 0.393 nan 8.230 nan 0.000 0.453 145 I N 6.127 126.702 120.570 0.008 0.000 2.433 145 I HA 0.388 4.558 4.170 0.000 0.000 0.292 145 I C -0.517 175.571 176.117 -0.048 0.000 1.001 145 I CA -1.031 60.269 61.300 -0.001 0.000 1.119 145 I CB 1.903 39.922 38.000 0.030 0.000 1.289 145 I HN 0.499 nan 8.210 nan 0.000 0.438 146 V N 2.263 122.143 119.914 -0.056 0.000 2.547 146 V HA 0.694 4.814 4.120 0.000 0.000 0.299 146 V C -0.094 176.044 176.094 0.072 0.000 1.040 146 V CA -0.253 61.999 62.300 -0.081 0.000 0.913 146 V CB 1.560 33.270 31.823 -0.188 0.000 0.992 146 V HN 0.708 nan 8.190 nan 0.000 0.449 147 S N 2.155 117.865 115.700 0.018 0.000 2.536 147 S HA 0.982 5.453 4.470 0.000 0.000 0.298 147 S C 0.143 174.634 174.600 -0.182 0.000 1.083 147 S CA -0.088 58.125 58.200 0.022 0.000 0.995 147 S CB 1.747 64.951 63.200 0.006 0.000 1.058 147 S HN 1.540 nan 8.310 nan 0.000 0.488 148 G N 0.016 108.702 108.800 -0.189 0.000 2.682 148 G HA2 0.509 4.469 3.960 0.000 0.000 0.290 148 G HA3 0.509 4.469 3.960 0.000 0.000 0.290 148 G C -1.550 173.317 174.900 -0.056 0.000 1.425 148 G CA -0.580 44.308 45.100 -0.353 0.000 0.807 148 G HN 0.502 nan 8.290 nan 0.000 0.482 149 D N 0.448 120.825 120.400 -0.038 0.000 2.706 149 D HA 0.526 5.166 4.640 0.000 0.000 0.236 149 D C 0.460 176.789 176.300 0.049 0.000 1.231 149 D CA 0.385 54.389 54.000 0.008 0.000 0.828 149 D CB 0.587 41.376 40.800 -0.017 0.000 1.015 149 D HN 0.645 nan 8.370 nan 0.000 0.484 150 A N 0.176 123.053 122.820 0.095 0.000 2.449 150 A HA 0.521 4.841 4.320 0.000 0.000 0.302 150 A C -1.199 176.470 177.584 0.142 0.000 1.048 150 A CA -0.788 51.321 52.037 0.120 0.000 0.708 150 A CB 1.046 20.123 19.000 0.128 0.000 1.274 150 A HN 0.132 nan 8.150 nan 0.000 0.410 151 F N 4.273 124.215 119.950 -0.013 0.000 2.413 151 F HA 0.452 4.980 4.527 0.000 0.000 0.359 151 F C -0.063 175.724 175.800 -0.021 0.000 1.122 151 F CA -0.852 57.118 58.000 -0.050 0.000 1.160 151 F CB 0.345 39.266 39.000 -0.131 0.000 1.146 151 F HN 0.377 nan 8.300 nan 0.000 0.514 152 I N 5.536 125.829 120.570 -0.462 0.000 2.517 152 I HA 0.006 4.176 4.170 0.000 0.000 0.285 152 I C 0.067 175.945 176.117 -0.397 0.000 1.106 152 I CA 0.184 61.290 61.300 -0.322 0.000 1.402 152 I CB 0.195 38.035 38.000 -0.267 0.000 1.399 152 I HN 0.628 nan 8.210 nan 0.000 0.535 153 N N 4.864 123.488 118.700 -0.127 0.000 2.672 153 N HA 0.411 5.151 4.740 0.000 0.000 0.295 153 N C 0.105 175.625 175.510 0.017 0.000 1.924 153 N CA 0.521 53.568 53.050 -0.005 0.000 0.851 153 N CB 0.560 39.139 38.487 0.154 0.000 1.281 153 N HN 0.934 nan 8.380 nan 0.000 0.494 154 G N 0.504 109.295 108.800 -0.016 0.000 2.697 154 G HA2 -0.107 3.853 3.960 0.000 0.000 0.240 154 G HA3 -0.107 3.853 3.960 0.000 0.000 0.240 154 G C 0.121 175.021 174.900 0.001 0.000 1.346 154 G CA -0.241 44.859 45.100 -0.001 0.000 0.887 154 G HN 0.984 nan 8.290 nan 0.000 0.569 155 S N -3.418 112.285 115.700 0.006 0.000 3.426 155 S HA -0.260 4.210 4.470 0.000 0.000 0.630 155 S C 1.734 176.333 174.600 -0.001 0.000 2.670 155 S CA 2.219 60.423 58.200 0.006 0.000 3.374 155 S CB -1.424 61.785 63.200 0.014 0.000 0.296 155 S HN 2.474 nan 8.310 nan 0.000 1.445 156 V N 2.342 122.258 119.914 0.002 0.000 2.667 156 V HA 0.115 4.235 4.120 0.000 0.000 0.252 156 V C 2.190 178.286 176.094 0.004 0.000 1.065 156 V CA 2.897 65.197 62.300 0.000 0.000 1.083 156 V CB -1.101 30.724 31.823 0.004 0.000 0.692 156 V HN 1.057 nan 8.190 nan 0.000 0.468 157 G N 0.370 109.173 108.800 0.005 0.000 2.446 157 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 157 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 157 G C 1.495 176.373 174.900 -0.038 0.000 1.168 157 G CA 1.352 46.452 45.100 -0.000 0.000 0.771 157 G HN 0.550 nan 8.290 nan 0.000 0.551 158 L N 1.114 122.311 121.223 -0.043 0.000 2.109 158 L HA 0.320 4.660 4.340 0.000 0.000 0.207 158 L C 2.957 179.811 176.870 -0.026 0.000 1.086 158 L CA 1.962 56.770 54.840 -0.054 0.000 0.760 158 L CB -0.576 41.455 42.059 -0.045 0.000 0.910 158 L HN 0.216 nan 8.230 nan 0.000 0.437 159 A N -0.550 122.262 122.820 -0.013 0.000 1.930 159 A HA -0.212 4.108 4.320 0.000 0.000 0.217 159 A C 2.427 180.022 177.584 0.018 0.000 1.175 159 A CA 1.722 53.758 52.037 -0.002 0.000 0.627 159 A CB -0.544 18.446 19.000 -0.017 0.000 0.815 159 A HN 0.477 nan 8.150 nan 0.000 0.443 160 K N -0.182 120.227 120.400 0.015 0.000 2.032 160 K HA -0.122 4.198 4.320 0.000 0.000 0.209 160 K C 1.819 178.455 176.600 0.060 0.000 1.048 160 K CA 1.737 58.048 56.287 0.041 0.000 0.927 160 K CB -0.340 32.192 32.500 0.053 0.000 0.712 160 K HN 0.511 nan 8.250 nan 0.000 0.441 161 I N 0.712 121.303 120.570 0.034 0.000 2.127 161 I HA -0.315 3.855 4.170 0.000 0.000 0.241 161 I C 2.469 178.651 176.117 0.109 0.000 1.075 161 I CA 1.391 62.735 61.300 0.074 0.000 1.334 161 I CB -0.288 37.654 38.000 -0.096 0.000 1.040 161 I HN 0.186 nan 8.210 nan 0.000 0.405 162 R N -0.539 119.996 120.500 0.058 0.000 2.127 162 R HA -0.213 4.127 4.340 0.000 0.000 0.238 162 R C 2.360 178.693 176.300 0.055 0.000 1.134 162 R CA 1.335 57.469 56.100 0.057 0.000 0.975 162 R CB -0.638 29.683 30.300 0.036 0.000 0.865 162 R HN 0.584 nan 8.270 nan 0.000 0.447 163 H N 0.777 119.813 119.070 -0.056 0.000 2.307 163 H HA -0.018 4.538 4.556 0.000 0.000 0.303 163 H C 1.386 176.601 175.328 -0.188 0.000 1.073 163 H CA 1.255 57.239 56.048 -0.106 0.000 1.338 163 H CB 0.265 29.956 29.762 -0.118 0.000 1.389 163 H HN 0.144 nan 8.280 nan 0.000 0.503 164 N N 0.109 118.560 118.700 -0.414 0.000 2.331 164 N HA -0.090 4.650 4.740 0.000 0.000 0.180 164 N C -0.334 174.626 175.510 -0.916 0.000 1.019 164 N CA 0.796 53.365 53.050 -0.801 0.000 0.881 164 N CB 0.162 38.086 38.487 -0.939 0.000 0.972 164 N HN 0.197 nan 8.380 nan 0.000 0.435 165 F N -0.333 119.575 119.950 -0.071 0.000 2.622 165 F HA 0.366 4.893 4.527 0.000 0.000 0.338 165 F C -1.822 173.964 175.800 -0.023 0.000 1.334 165 F CA -1.865 56.125 58.000 -0.017 0.000 1.179 165 F CB 1.924 40.950 39.000 0.042 0.000 1.471 165 F HN -0.178 nan 8.300 nan 0.000 0.576 166 P HA -0.188 nan 4.420 nan 0.000 0.216 166 P C 1.279 178.612 177.300 0.055 0.000 1.150 166 P CA 1.409 64.527 63.100 0.031 0.000 0.843 166 P CB 0.306 31.998 31.700 -0.014 0.000 0.787 167 Q N -1.390 118.456 119.800 0.077 0.000 2.360 167 Q HA 0.302 4.642 4.340 0.000 0.000 0.202 167 Q C 0.384 176.429 176.000 0.076 0.000 0.915 167 Q CA -0.236 55.606 55.803 0.066 0.000 0.943 167 Q CB -0.415 28.358 28.738 0.058 0.000 1.064 167 Q HN 0.105 nan 8.270 nan 0.000 0.511 168 A N 0.711 123.595 122.820 0.107 0.000 2.511 168 A HA 0.150 4.470 4.320 0.000 0.000 0.242 168 A C 0.924 178.533 177.584 0.042 0.000 1.069 168 A CA 0.135 52.216 52.037 0.074 0.000 0.763 168 A CB -0.165 18.882 19.000 0.080 0.000 1.001 168 A HN 0.587 nan 8.150 nan 0.000 0.498 169 I N -1.011 119.576 120.570 0.028 0.000 3.854 169 I HA 0.580 4.750 4.170 0.000 0.000 0.312 169 I C 0.607 176.732 176.117 0.014 0.000 1.273 169 I CA 0.640 61.952 61.300 0.020 0.000 1.298 169 I CB 0.142 38.153 38.000 0.020 0.000 1.071 169 I HN 0.628 nan 8.210 nan 0.000 0.428 170 A N 0.566 123.393 122.820 0.012 0.000 2.608 170 A HA 0.731 5.051 4.320 0.000 0.000 0.292 170 A C -1.532 176.055 177.584 0.004 0.000 1.066 170 A CA -0.417 51.625 52.037 0.009 0.000 0.676 170 A CB 1.944 20.957 19.000 0.021 0.000 1.277 170 A HN 0.082 nan 8.150 nan 0.000 0.413 171 V N 0.945 120.858 119.914 -0.001 0.000 2.789 171 V HA 0.879 4.999 4.120 0.000 0.000 0.311 171 V C -0.824 175.286 176.094 0.027 0.000 1.073 171 V CA 0.079 62.385 62.300 0.011 0.000 0.921 171 V CB 1.822 33.617 31.823 -0.048 0.000 1.009 171 V HN 1.499 nan 8.190 nan 0.000 0.426 172 E N 5.350 125.590 120.200 0.067 0.000 2.233 172 E HA 0.526 4.876 4.350 0.000 0.000 0.223 172 E C -0.612 176.040 176.600 0.086 0.000 1.048 172 E CA -0.592 55.850 56.400 0.070 0.000 0.883 172 E CB 1.043 30.788 29.700 0.075 0.000 1.925 172 E HN 0.425 nan 8.360 nan 0.000 0.460 173 M N -0.532 119.113 119.600 0.076 0.000 2.414 173 M HA 0.401 4.881 4.480 0.000 0.000 0.357 173 M C -0.279 176.047 176.300 0.043 0.000 1.059 173 M CA 0.239 55.576 55.300 0.063 0.000 0.959 173 M CB 0.700 33.342 32.600 0.071 0.000 1.522 173 M HN 0.495 nan 8.290 nan 0.000 0.551 174 E N -0.100 120.117 120.200 0.030 0.000 2.617 174 E HA 0.311 4.661 4.350 0.000 0.000 0.208 174 E C 1.751 178.328 176.600 -0.039 0.000 0.888 174 E CA 0.535 56.937 56.400 0.005 0.000 1.485 174 E CB 0.132 29.838 29.700 0.009 0.000 1.482 174 E HN 0.290 nan 8.360 nan 0.000 0.813 175 A N 0.853 123.651 122.820 -0.036 0.000 1.869 175 A HA -0.283 4.038 4.320 0.000 0.000 0.218 175 A C 2.227 179.687 177.584 -0.207 0.000 1.203 175 A CA 2.642 54.631 52.037 -0.080 0.000 0.638 175 A CB -1.335 17.652 19.000 -0.021 0.000 0.831 175 A HN 0.261 nan 8.150 nan 0.000 0.450 176 T N 0.128 114.549 114.554 -0.223 0.000 2.881 176 T HA 0.066 4.416 4.350 0.000 0.000 0.270 176 T C 2.083 176.511 174.700 -0.453 0.000 1.068 176 T CA 1.402 63.246 62.100 -0.427 0.000 1.131 176 T CB -0.402 68.080 68.868 -0.642 0.000 0.871 176 T HN 0.644 nan 8.240 nan 0.000 0.479 177 A N 1.199 123.923 122.820 -0.159 0.000 1.930 177 A HA 0.054 4.374 4.320 0.000 0.000 0.217 177 A C 2.255 179.714 177.584 -0.209 0.000 1.175 177 A CA 0.961 52.966 52.037 -0.053 0.000 0.627 177 A CB -0.630 18.376 19.000 0.010 0.000 0.815 177 A HN 0.518 nan 8.150 nan 0.000 0.443 178 I N -0.348 120.073 120.570 -0.250 0.000 2.252 178 I HA -0.219 3.951 4.170 0.000 0.000 0.245 178 I C 2.949 178.777 176.117 -0.481 0.000 1.102 178 I CA 0.922 62.055 61.300 -0.279 0.000 1.385 178 I CB -0.339 37.534 38.000 -0.212 0.000 1.064 178 I HN 0.341 nan 8.210 nan 0.000 0.414 179 A N 0.040 122.386 122.820 -0.789 0.000 1.902 179 A HA -0.300 4.020 4.320 0.000 0.000 0.217 179 A C 2.218 179.225 177.584 -0.962 0.000 1.181 179 A CA 1.975 53.251 52.037 -1.267 0.000 0.623 179 A CB -1.169 17.059 19.000 -1.288 0.000 0.818 179 A HN 0.555 nan 8.150 nan 0.000 0.443 180 H N -0.811 117.508 119.070 -1.252 0.000 2.321 180 H HA -0.101 4.455 4.556 0.000 0.000 0.300 180 H C 1.946 177.055 175.328 -0.364 0.000 1.087 180 H CA 1.540 56.870 56.048 -1.198 0.000 1.319 180 H CB 0.099 29.413 29.762 -0.746 0.000 1.379 180 H HN 0.212 nan 8.280 nan 0.000 0.501 181 V N -0.042 119.815 119.914 -0.094 0.000 2.343 181 V HA -0.313 3.807 4.120 0.000 0.000 0.247 181 V C 2.776 178.994 176.094 0.206 0.000 1.051 181 V CA 1.594 63.939 62.300 0.075 0.000 1.036 181 V CB -0.561 31.260 31.823 -0.004 0.000 0.654 181 V HN 0.682 nan 8.190 nan 0.000 0.451 182 C N -0.445 118.880 119.300 0.042 0.000 2.422 182 C HA -0.157 4.303 4.460 0.000 0.000 0.279 182 C C 2.741 177.859 174.990 0.213 0.000 1.305 182 C CA 1.359 60.450 59.018 0.122 0.000 1.757 182 C CB -1.234 26.543 27.740 0.062 0.000 1.962 182 C HN 0.791 nan 8.230 nan 0.000 0.499 183 H N 1.545 120.666 119.070 0.085 0.000 2.321 183 H HA -0.075 4.482 4.556 0.000 0.000 0.300 183 H C 1.864 177.281 175.328 0.148 0.000 1.087 183 H CA 2.065 58.213 56.048 0.166 0.000 1.319 183 H CB -0.219 29.684 29.762 0.236 0.000 1.379 183 H HN 0.333 nan 8.280 nan 0.000 0.501 184 N N -0.489 118.324 118.700 0.188 0.000 2.381 184 N HA -0.085 4.655 4.740 0.000 0.000 0.182 184 N C 0.520 175.913 175.510 -0.195 0.000 1.025 184 N CA 0.851 53.899 53.050 -0.004 0.000 0.888 184 N CB -0.100 38.404 38.487 0.027 0.000 0.965 184 N HN 0.380 nan 8.380 nan 0.000 0.438 185 F N -0.190 119.762 119.950 0.003 0.000 2.695 185 F HA 0.211 4.738 4.527 0.000 0.000 0.303 185 F C 0.607 176.400 175.800 -0.012 0.000 1.091 185 F CA -0.450 57.547 58.000 -0.004 0.000 1.300 185 F CB -0.180 38.821 39.000 0.002 0.000 1.071 185 F HN -0.097 nan 8.300 nan 0.000 0.578 186 N N 0.911 119.670 118.700 0.099 0.000 2.738 186 N HA -0.185 4.556 4.740 0.000 0.000 0.249 186 N C -1.439 174.134 175.510 0.105 0.000 1.047 186 N CA 0.258 53.340 53.050 0.054 0.000 0.707 186 N CB -1.141 37.355 38.487 0.014 0.000 0.937 186 N HN -0.006 nan 8.380 nan 0.000 0.545 187 V N 1.053 121.057 119.914 0.149 0.000 2.495 187 V HA 0.544 4.664 4.120 0.000 0.000 0.298 187 V C -1.878 174.319 176.094 0.172 0.000 1.031 187 V CA -1.499 60.880 62.300 0.133 0.000 0.871 187 V CB 1.922 33.812 31.823 0.112 0.000 0.988 187 V HN 0.122 nan 8.190 nan 0.000 0.432 188 P HA 0.287 nan 4.420 nan 0.000 0.268 188 P C -1.027 176.364 177.300 0.151 0.000 1.204 188 P CA 0.198 63.354 63.100 0.094 0.000 0.768 188 P CB 0.198 31.913 31.700 0.024 0.000 0.842 189 F N 2.029 121.995 119.950 0.026 0.000 2.643 189 F HA 0.851 5.378 4.527 0.000 0.000 0.314 189 F C -1.774 174.036 175.800 0.015 0.000 1.096 189 F CA -1.361 56.648 58.000 0.015 0.000 0.953 189 F CB 1.214 40.220 39.000 0.010 0.000 1.345 189 F HN 0.222 nan 8.300 nan 0.000 0.468 190 V N 1.928 121.884 119.914 0.071 0.000 3.048 190 V HA 0.676 4.796 4.120 0.000 0.000 0.303 190 V C -1.872 174.335 176.094 0.188 0.000 1.214 190 V CA -0.701 61.582 62.300 -0.028 0.000 0.984 190 V CB 2.441 34.213 31.823 -0.086 0.000 1.054 190 V HN 0.892 nan 8.190 nan 0.000 0.430 191 V N 5.893 125.908 119.914 0.169 0.000 2.384 191 V HA 0.600 4.720 4.120 0.000 0.000 0.287 191 V C -0.502 175.639 176.094 0.079 0.000 1.020 191 V CA -0.453 61.934 62.300 0.145 0.000 0.850 191 V CB 1.689 33.610 31.823 0.162 0.000 0.987 191 V HN 0.622 nan 8.190 nan 0.000 0.436 192 V N 6.550 126.503 119.914 0.064 0.000 2.385 192 V HA 0.517 4.637 4.120 0.000 0.000 0.277 192 V C 0.046 176.168 176.094 0.048 0.000 1.012 192 V CA -0.543 61.784 62.300 0.045 0.000 0.832 192 V CB 1.239 33.082 31.823 0.033 0.000 1.028 192 V HN 0.860 nan 8.190 nan 0.000 0.436 193 R N 2.115 122.644 120.500 0.049 0.000 2.943 193 R HA 0.959 5.299 4.340 0.000 0.000 0.246 193 R C -0.540 175.788 176.300 0.047 0.000 1.201 193 R CA -0.608 55.525 56.100 0.054 0.000 1.056 193 R CB 2.173 32.513 30.300 0.066 0.000 1.243 193 R HN 0.687 nan 8.270 nan 0.000 0.498 194 A N 0.966 123.818 122.820 0.054 0.000 2.435 194 A HA 0.522 4.842 4.320 0.000 0.000 0.304 194 A C -0.850 176.768 177.584 0.057 0.000 1.064 194 A CA -0.751 51.313 52.037 0.044 0.000 0.727 194 A CB 0.984 20.007 19.000 0.038 0.000 1.284 194 A HN 0.415 nan 8.150 nan 0.000 0.415 195 I N 2.356 122.948 120.570 0.038 0.000 2.556 195 I HA 0.134 4.305 4.170 0.000 0.000 0.284 195 I C 1.266 177.416 176.117 0.054 0.000 1.114 195 I CA 0.679 62.003 61.300 0.041 0.000 1.418 195 I CB 0.665 38.667 38.000 0.002 0.000 1.394 195 I HN 0.783 nan 8.210 nan 0.000 0.552 196 S N 2.965 118.735 115.700 0.116 0.000 2.632 196 S HA 0.289 4.759 4.470 0.000 0.000 0.237 196 S C -0.094 174.640 174.600 0.224 0.000 1.037 196 S CA -0.276 58.028 58.200 0.174 0.000 1.009 196 S CB 0.175 63.504 63.200 0.216 0.000 0.974 196 S HN 0.778 nan 8.310 nan 0.000 0.544 197 D N -0.688 119.809 120.400 0.161 0.000 2.804 197 D HA 0.297 4.937 4.640 0.000 0.000 0.309 197 D C -0.374 175.965 176.300 0.065 0.000 1.311 197 D CA -0.435 53.655 54.000 0.150 0.000 0.765 197 D CB 1.034 42.000 40.800 0.275 0.000 1.293 197 D HN 0.301 nan 8.370 nan 0.000 0.434 198 V N -2.972 116.968 119.914 0.042 0.000 3.006 198 V HA 0.740 4.861 4.120 0.000 0.000 0.357 198 V C 1.239 177.322 176.094 -0.018 0.000 1.377 198 V CA 0.209 62.512 62.300 0.005 0.000 1.198 198 V CB -0.309 31.513 31.823 -0.002 0.000 1.216 198 V HN 1.616 nan 8.190 nan 0.000 0.520 199 A N 0.824 123.617 122.820 -0.046 0.000 2.790 199 A HA -0.254 4.066 4.320 0.000 0.000 0.277 199 A C 0.553 178.097 177.584 -0.066 0.000 1.435 199 A CA 1.725 53.691 52.037 -0.119 0.000 0.877 199 A CB -2.408 16.506 19.000 -0.144 0.000 1.007 199 A HN 1.132 nan 8.150 nan 0.000 0.613 200 D N -1.710 118.685 120.400 -0.009 0.000 2.539 200 D HA 0.376 5.016 4.640 0.000 0.000 0.280 200 D C 1.120 177.447 176.300 0.046 0.000 1.208 200 D CA 0.126 54.133 54.000 0.012 0.000 1.088 200 D CB -0.304 40.508 40.800 0.020 0.000 1.149 200 D HN 0.318 nan 8.370 nan 0.000 0.596 201 Q N -1.213 118.619 119.800 0.052 0.000 2.308 201 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 201 Q C 1.036 177.102 176.000 0.112 0.000 0.985 201 Q CA 1.232 57.080 55.803 0.075 0.000 0.881 201 Q CB -0.128 28.644 28.738 0.058 0.000 0.917 201 Q HN 0.525 nan 8.270 nan 0.000 0.443 202 Q N -0.680 119.188 119.800 0.114 0.000 2.179 202 Q HA 0.130 4.471 4.340 0.000 0.000 0.213 202 Q C 1.371 177.490 176.000 0.199 0.000 0.833 202 Q CA 0.565 56.452 55.803 0.140 0.000 0.990 202 Q CB 0.471 29.273 28.738 0.106 0.000 1.132 202 Q HN 0.235 nan 8.270 nan 0.000 0.493 203 S N 0.691 116.522 115.700 0.219 0.000 2.402 203 S HA -0.290 4.180 4.470 0.000 0.000 0.233 203 S C 1.826 176.748 174.600 0.537 0.000 1.030 203 S CA 1.690 60.063 58.200 0.288 0.000 1.003 203 S CB -0.613 62.657 63.200 0.117 0.000 0.813 203 S HN 0.616 nan 8.310 nan 0.000 0.477 204 H N 1.205 120.530 119.070 0.425 0.000 2.389 204 H HA 0.165 4.721 4.556 0.000 0.000 0.299 204 H C 1.738 177.214 175.328 0.247 0.000 1.081 204 H CA 1.442 57.677 56.048 0.312 0.000 1.345 204 H CB -0.554 29.305 29.762 0.162 0.000 1.393 204 H HN 0.322 nan 8.280 nan 0.000 0.520 205 L N -0.244 120.994 121.223 0.025 0.000 2.072 205 L HA -0.057 4.283 4.340 0.000 0.000 0.205 205 L C 2.823 179.745 176.870 0.085 0.000 1.079 205 L CA 1.864 56.661 54.840 -0.072 0.000 0.752 205 L CB -1.367 40.676 42.059 -0.026 0.000 0.906 205 L HN 0.371 nan 8.230 nan 0.000 0.436 206 S N -1.054 114.778 115.700 0.220 0.000 2.370 206 S HA -0.260 4.210 4.470 0.000 0.000 0.226 206 S C 2.167 176.993 174.600 0.377 0.000 1.033 206 S CA 1.321 59.731 58.200 0.350 0.000 1.011 206 S CB -0.484 62.916 63.200 0.333 0.000 0.852 206 S HN 0.379 nan 8.310 nan 0.000 0.457 207 F N 2.286 122.382 119.950 0.243 0.000 2.095 207 F HA -0.136 4.391 4.527 0.000 0.000 0.298 207 F C 2.018 177.882 175.800 0.106 0.000 1.104 207 F CA 2.165 60.304 58.000 0.231 0.000 1.232 207 F CB -0.460 38.727 39.000 0.312 0.000 0.987 207 F HN 0.213 nan 8.300 nan 0.000 0.475 208 D N 0.300 120.778 120.400 0.130 0.000 2.123 208 D HA -0.188 4.452 4.640 0.000 0.000 0.196 208 D C 2.077 178.266 176.300 -0.185 0.000 0.992 208 D CA 1.793 55.765 54.000 -0.045 0.000 0.833 208 D CB -0.344 40.421 40.800 -0.059 0.000 0.954 208 D HN 0.521 nan 8.370 nan 0.000 0.455 209 E N -1.148 118.911 120.200 -0.235 0.000 2.170 209 E HA -0.012 4.338 4.350 0.000 0.000 0.191 209 E C 0.969 177.107 176.600 -0.770 0.000 0.981 209 E CA 0.473 56.555 56.400 -0.530 0.000 0.830 209 E CB 0.082 29.359 29.700 -0.705 0.000 0.775 209 E HN 0.273 nan 8.360 nan 0.000 0.470 210 F N -0.327 119.565 119.950 -0.095 0.000 2.688 210 F HA 0.180 4.707 4.527 0.000 0.000 0.310 210 F C 1.308 177.008 175.800 -0.165 0.000 1.098 210 F CA -0.375 57.568 58.000 -0.096 0.000 1.228 210 F CB 0.319 39.297 39.000 -0.037 0.000 1.042 210 F HN -0.027 nan 8.300 nan 0.000 0.557 211 L N 1.362 122.449 121.223 -0.227 0.000 2.079 211 L HA -0.128 4.213 4.340 0.000 0.000 0.210 211 L C 2.369 179.152 176.870 -0.145 0.000 1.081 211 L CA 2.104 56.732 54.840 -0.353 0.000 0.752 211 L CB -0.882 40.758 42.059 -0.698 0.000 0.896 211 L HN 0.113 nan 8.230 nan 0.000 0.433 212 A N -0.607 122.142 122.820 -0.117 0.000 1.883 212 A HA -0.189 4.132 4.320 0.000 0.000 0.217 212 A C 2.322 179.901 177.584 -0.009 0.000 1.186 212 A CA 2.629 54.629 52.037 -0.062 0.000 0.624 212 A CB -1.413 17.545 19.000 -0.071 0.000 0.822 212 A HN 0.560 nan 8.150 nan 0.000 0.444 213 V N -2.684 117.254 119.914 0.040 0.000 2.515 213 V HA 0.042 4.162 4.120 0.000 0.000 0.250 213 V C 2.440 178.563 176.094 0.049 0.000 1.058 213 V CA 1.746 64.086 62.300 0.068 0.000 1.064 213 V CB -1.281 30.627 31.823 0.142 0.000 0.675 213 V HN 0.512 nan 8.190 nan 0.000 0.461 214 A N 0.721 123.570 122.820 0.048 0.000 1.929 214 A HA 0.206 4.526 4.320 0.000 0.000 0.216 214 A C 2.488 180.090 177.584 0.030 0.000 1.176 214 A CA 1.976 54.038 52.037 0.042 0.000 0.628 214 A CB -0.970 18.062 19.000 0.054 0.000 0.816 214 A HN 0.904 nan 8.150 nan 0.000 0.444 215 A N 0.119 122.947 122.820 0.014 0.000 1.877 215 A HA -0.163 4.157 4.320 0.000 0.000 0.216 215 A C 2.152 179.743 177.584 0.012 0.000 1.186 215 A CA 1.987 54.032 52.037 0.012 0.000 0.620 215 A CB -0.484 18.513 19.000 -0.005 0.000 0.822 215 A HN 0.553 nan 8.150 nan 0.000 0.443 216 K N -0.989 119.416 120.400 0.008 0.000 2.002 216 K HA -0.214 4.106 4.320 0.000 0.000 0.209 216 K C 2.172 178.780 176.600 0.013 0.000 1.048 216 K CA 1.633 57.925 56.287 0.008 0.000 0.930 216 K CB -0.212 32.293 32.500 0.008 0.000 0.714 216 K HN 0.371 nan 8.250 nan 0.000 0.438 217 Q N 0.427 120.237 119.800 0.018 0.000 2.084 217 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 217 Q C 2.262 178.274 176.000 0.019 0.000 0.978 217 Q CA 1.442 57.255 55.803 0.017 0.000 0.844 217 Q CB -0.499 28.250 28.738 0.019 0.000 0.898 217 Q HN 0.316 nan 8.270 nan 0.000 0.426 218 S N 0.202 115.916 115.700 0.024 0.000 2.368 218 S HA -0.109 4.361 4.470 0.000 0.000 0.225 218 S C 2.129 176.743 174.600 0.023 0.000 1.030 218 S CA 1.393 59.609 58.200 0.027 0.000 0.999 218 S CB 0.004 63.227 63.200 0.037 0.000 0.844 218 S HN 0.330 nan 8.310 nan 0.000 0.459 219 S N 1.495 117.206 115.700 0.019 0.000 2.368 219 S HA -0.074 4.396 4.470 0.000 0.000 0.225 219 S C 1.737 176.343 174.600 0.011 0.000 1.030 219 S CA 1.323 59.531 58.200 0.014 0.000 0.999 219 S CB -0.597 62.608 63.200 0.008 0.000 0.844 219 S HN 0.516 nan 8.310 nan 0.000 0.459 220 L N 1.382 122.611 121.223 0.010 0.000 2.012 220 L HA -0.049 4.291 4.340 0.000 0.000 0.210 220 L C 2.157 179.033 176.870 0.010 0.000 1.073 220 L CA 1.794 56.639 54.840 0.009 0.000 0.748 220 L CB -0.544 41.519 42.059 0.008 0.000 0.891 220 L HN 0.210 nan 8.230 nan 0.000 0.431 221 M N -1.239 118.368 119.600 0.012 0.000 2.117 221 M HA -0.154 4.326 4.480 0.000 0.000 0.262 221 M C 2.286 178.594 176.300 0.012 0.000 1.065 221 M CA 1.538 56.845 55.300 0.012 0.000 1.114 221 M CB -0.928 31.681 32.600 0.014 0.000 1.361 221 M HN 0.209 nan 8.290 nan 0.000 0.408 222 V N 0.355 120.278 119.914 0.015 0.000 2.295 222 V HA -0.277 3.843 4.120 0.000 0.000 0.246 222 V C 2.142 178.243 176.094 0.012 0.000 1.049 222 V CA 1.865 64.175 62.300 0.016 0.000 1.024 222 V CB -0.800 31.035 31.823 0.020 0.000 0.648 222 V HN 0.475 nan 8.190 nan 0.000 0.447 223 E N 0.319 120.526 120.200 0.011 0.000 2.070 223 E HA -0.217 4.133 4.350 0.000 0.000 0.197 223 E C 2.377 178.983 176.600 0.011 0.000 1.004 223 E CA 1.846 58.252 56.400 0.010 0.000 0.805 223 E CB -0.315 29.390 29.700 0.009 0.000 0.744 223 E HN 0.536 nan 8.360 nan 0.000 0.451 224 S N 0.828 116.534 115.700 0.010 0.000 2.368 224 S HA -0.146 4.324 4.470 0.000 0.000 0.225 224 S C 1.890 176.495 174.600 0.008 0.000 1.030 224 S CA 0.809 59.015 58.200 0.010 0.000 0.999 224 S CB -0.217 62.988 63.200 0.008 0.000 0.844 224 S HN 0.139 nan 8.310 nan 0.000 0.459 225 L N 1.965 123.190 121.223 0.005 0.000 2.093 225 L HA 0.029 4.369 4.340 0.000 0.000 0.208 225 L C 2.153 179.018 176.870 -0.008 0.000 1.085 225 L CA 1.432 56.271 54.840 -0.002 0.000 0.755 225 L CB -0.772 41.287 42.059 -0.000 0.000 0.904 225 L HN 0.122 nan 8.230 nan 0.000 0.435 226 V N -0.651 119.260 119.914 -0.004 0.000 2.343 226 V HA -0.295 3.825 4.120 0.000 0.000 0.247 226 V C 2.642 178.724 176.094 -0.020 0.000 1.051 226 V CA 1.760 64.051 62.300 -0.015 0.000 1.036 226 V CB -0.566 31.255 31.823 -0.004 0.000 0.654 226 V HN 0.474 nan 8.190 nan 0.000 0.451 227 Q N 0.216 120.022 119.800 0.011 0.000 2.079 227 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 227 Q C 2.237 178.264 176.000 0.045 0.000 0.974 227 Q CA 1.893 57.729 55.803 0.055 0.000 0.840 227 Q CB -0.386 28.391 28.738 0.064 0.000 0.898 227 Q HN 0.638 nan 8.270 nan 0.000 0.430 228 K N -0.526 119.882 120.400 0.014 0.000 2.097 228 K HA -0.070 4.250 4.320 0.000 0.000 0.205 228 K C 1.779 178.358 176.600 -0.036 0.000 1.050 228 K CA 0.875 57.163 56.287 0.003 0.000 0.938 228 K CB -0.076 32.424 32.500 -0.000 0.000 0.718 228 K HN 0.211 nan 8.250 nan 0.000 0.442 229 L N 0.150 121.338 121.223 -0.058 0.000 2.156 229 L HA -0.067 4.274 4.340 0.000 0.000 0.208 229 L C 2.518 179.287 176.870 -0.168 0.000 1.095 229 L CA 0.945 55.733 54.840 -0.087 0.000 0.770 229 L CB -0.397 41.619 42.059 -0.071 0.000 0.914 229 L HN 0.273 nan 8.230 nan 0.000 0.439 230 A N -0.581 122.087 122.820 -0.253 0.000 1.897 230 A HA -0.136 4.184 4.320 0.000 0.000 0.215 230 A C 1.685 178.764 177.584 -0.841 0.000 1.181 230 A CA 1.553 53.246 52.037 -0.573 0.000 0.620 230 A CB -0.345 18.246 19.000 -0.680 0.000 0.821 230 A HN 0.470 nan 8.150 nan 0.000 0.443 231 H N -2.680 116.322 119.070 -0.114 0.000 2.162 231 H HA 0.520 5.076 4.556 0.000 0.000 0.228 231 H C 0.978 176.278 175.328 -0.047 0.000 0.941 231 H CA 0.312 56.306 56.048 -0.089 0.000 1.213 231 H CB 0.355 30.069 29.762 -0.081 0.000 1.318 231 H HN 0.698 nan 8.280 nan 0.000 0.496 232 G N 0.000 108.854 108.800 0.090 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.125 45.100 0.042 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925