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 1fen_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDCRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVC ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSC RLLNLDGTCA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELC LARQYRLIPH NGYCDGK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 R N 2.401 122.914 120.500 0.021 0.000 2.500 2 R HA -0.022 4.318 4.340 0.000 0.000 0.281 2 R C -0.056 176.275 176.300 0.051 0.000 0.953 2 R CA 0.455 56.575 56.100 0.033 0.000 1.108 2 R CB -0.416 29.900 30.300 0.028 0.000 0.901 2 R HN 0.214 nan 8.270 nan 0.000 0.410 3 D N 1.831 122.272 120.400 0.067 0.000 2.317 3 D HA 0.053 4.693 4.640 0.000 0.000 0.252 3 D C 0.155 176.548 176.300 0.155 0.000 1.174 3 D CA -0.510 53.537 54.000 0.078 0.000 0.866 3 D CB 0.737 41.572 40.800 0.057 0.000 1.127 3 D HN 0.413 nan 8.370 nan 0.000 0.467 4 C N 4.282 123.657 119.300 0.124 0.000 2.673 4 C HA 0.214 4.674 4.460 0.000 0.000 0.274 4 C C 0.998 175.975 174.990 -0.022 0.000 1.276 4 C CA -0.404 58.729 59.018 0.191 0.000 1.701 4 C CB -1.348 26.480 27.740 0.147 0.000 1.836 4 C HN 0.399 nan 8.230 nan 0.000 0.596 5 R N 0.737 121.163 120.500 -0.123 0.000 2.401 5 R HA 0.174 4.514 4.340 0.000 0.000 0.299 5 R C 1.172 177.068 176.300 -0.673 0.000 1.064 5 R CA -0.240 55.701 56.100 -0.264 0.000 1.000 5 R CB 0.690 30.904 30.300 -0.144 0.000 0.973 5 R HN 0.131 nan 8.270 nan 0.000 0.438 6 V N 2.229 121.727 119.914 -0.693 0.000 2.278 6 V HA -0.338 3.782 4.120 0.000 0.000 0.251 6 V C 2.276 178.110 176.094 -0.434 0.000 1.062 6 V CA 2.505 64.281 62.300 -0.873 0.000 1.038 6 V CB -0.606 31.035 31.823 -0.304 0.000 0.646 6 V HN 0.975 nan 8.190 nan 0.000 0.447 7 S N 0.769 116.360 115.700 -0.181 0.000 2.493 7 S HA -0.156 4.314 4.470 0.000 0.000 0.243 7 S C 1.768 176.324 174.600 -0.073 0.000 0.991 7 S CA 1.419 59.588 58.200 -0.051 0.000 0.957 7 S CB -0.509 62.668 63.200 -0.038 0.000 0.756 7 S HN 0.799 nan 8.310 nan 0.000 0.521 8 S N -0.408 115.214 115.700 -0.131 0.000 2.540 8 S HA 0.373 4.844 4.470 0.000 0.000 0.218 8 S C 0.071 174.758 174.600 0.146 0.000 0.977 8 S CA -0.795 57.403 58.200 -0.005 0.000 0.918 8 S CB -0.484 62.723 63.200 0.012 0.000 0.806 8 S HN 0.265 nan 8.310 nan 0.000 0.496 9 F N 4.178 124.141 119.950 0.021 0.000 2.578 9 F HA 0.357 4.884 4.527 0.000 0.000 0.376 9 F C 1.385 177.162 175.800 -0.038 0.000 1.085 9 F CA -1.171 56.825 58.000 -0.006 0.000 1.260 9 F CB 0.086 39.098 39.000 0.020 0.000 1.095 9 F HN 0.056 nan 8.300 nan 0.000 0.573 10 R N 2.277 122.854 120.500 0.128 0.000 2.615 10 R HA 0.581 4.921 4.340 0.000 0.000 0.270 10 R C -0.302 175.997 176.300 -0.002 0.000 1.081 10 R CA -0.471 55.644 56.100 0.026 0.000 1.154 10 R CB 1.174 31.476 30.300 0.003 0.000 1.063 10 R HN 0.493 nan 8.270 nan 0.000 0.519 11 V N -1.566 118.312 119.914 -0.059 0.000 3.155 11 V HA 0.462 4.582 4.120 0.000 0.000 0.313 11 V C -0.325 175.728 176.094 -0.068 0.000 1.162 11 V CA -1.419 60.830 62.300 -0.086 0.000 1.048 11 V CB 1.540 33.247 31.823 -0.194 0.000 1.092 11 V HN 0.489 nan 8.190 nan 0.000 0.447 12 K N 2.708 123.065 120.400 -0.072 0.000 2.453 12 K HA 0.095 4.415 4.320 0.000 0.000 0.280 12 K C 0.399 177.016 176.600 0.029 0.000 1.045 12 K CA 0.460 56.740 56.287 -0.011 0.000 1.059 12 K CB 0.045 32.560 32.500 0.026 0.000 0.901 12 K HN 0.909 nan 8.250 nan 0.000 0.475 13 E N 4.685 124.910 120.200 0.042 0.000 2.360 13 E HA -0.025 4.325 4.350 0.000 0.000 0.269 13 E C -0.566 176.089 176.600 0.093 0.000 1.022 13 E CA -0.231 56.195 56.400 0.045 0.000 0.887 13 E CB 0.137 29.857 29.700 0.032 0.000 0.990 13 E HN 0.658 nan 8.360 nan 0.000 0.426 14 N N 1.631 120.376 118.700 0.075 0.000 2.699 14 N HA -0.259 4.481 4.740 0.000 0.000 0.256 14 N C -0.492 175.110 175.510 0.153 0.000 0.993 14 N CA 0.610 53.712 53.050 0.087 0.000 0.759 14 N CB -1.605 36.915 38.487 0.055 0.000 0.906 14 N HN 0.538 nan 8.380 nan 0.000 0.541 15 F N 1.608 121.583 119.950 0.041 0.000 2.629 15 F HA -0.023 4.504 4.527 0.000 0.000 0.377 15 F C 0.842 176.718 175.800 0.127 0.000 1.101 15 F CA 0.232 58.294 58.000 0.104 0.000 1.301 15 F CB 0.459 39.472 39.000 0.021 0.000 1.062 15 F HN 0.071 nan 8.300 nan 0.000 0.583 16 D N 6.404 126.468 120.400 -0.560 0.000 2.441 16 D HA 0.156 4.796 4.640 0.000 0.000 0.231 16 D C 0.624 176.493 176.300 -0.719 0.000 1.073 16 D CA -0.305 53.385 54.000 -0.516 0.000 0.850 16 D CB 1.208 41.720 40.800 -0.480 0.000 1.062 16 D HN 0.666 nan 8.370 nan 0.000 0.524 17 K N 1.882 122.026 120.400 -0.426 0.000 2.063 17 K HA -0.149 4.171 4.320 0.000 0.000 0.208 17 K C 1.784 178.345 176.600 -0.064 0.000 1.048 17 K CA 1.434 57.619 56.287 -0.169 0.000 0.928 17 K CB 0.136 32.678 32.500 0.068 0.000 0.713 17 K HN 0.420 nan 8.250 nan 0.000 0.442 18 A N 1.243 124.002 122.820 -0.101 0.000 1.969 18 A HA -0.138 4.182 4.320 0.000 0.000 0.218 18 A C 1.952 179.477 177.584 -0.097 0.000 1.169 18 A CA 1.210 53.205 52.037 -0.071 0.000 0.635 18 A CB -0.271 18.681 19.000 -0.080 0.000 0.810 18 A HN 0.203 nan 8.150 nan 0.000 0.445 19 R N -2.400 117.967 120.500 -0.221 0.000 2.193 19 R HA 0.081 4.421 4.340 0.000 0.000 0.213 19 R C 1.473 177.807 176.300 0.057 0.000 1.055 19 R CA 0.858 56.801 56.100 -0.262 0.000 0.995 19 R CB -0.233 29.590 30.300 -0.795 0.000 0.893 19 R HN 0.550 nan 8.270 nan 0.000 0.459 20 F N 1.327 121.283 119.950 0.010 0.000 2.710 20 F HA 0.269 4.796 4.527 0.000 0.000 0.298 20 F C 0.887 176.813 175.800 0.209 0.000 1.137 20 F CA -0.521 57.617 58.000 0.230 0.000 1.444 20 F CB 0.028 39.103 39.000 0.126 0.000 1.111 20 F HN -0.111 nan 8.300 nan 0.000 0.580 21 A N 0.631 123.539 122.820 0.146 0.000 2.507 21 A HA 0.469 4.789 4.320 0.000 0.000 0.235 21 A C 0.863 178.433 177.584 -0.023 0.000 1.070 21 A CA 0.741 52.844 52.037 0.110 0.000 0.768 21 A CB -0.860 18.178 19.000 0.063 0.000 1.011 21 A HN 0.941 nan 8.150 nan 0.000 0.502 22 G N -0.381 108.416 108.800 -0.004 0.000 2.373 22 G HA2 0.296 4.256 3.960 0.000 0.000 0.634 22 G HA3 0.296 4.256 3.960 0.000 0.000 0.634 22 G C -0.405 174.377 174.900 -0.198 0.000 1.267 22 G CA -0.313 44.694 45.100 -0.156 0.000 1.008 22 G HN 1.266 nan 8.290 nan 0.000 0.497 23 T N 0.342 114.692 114.554 -0.341 0.000 2.845 23 T HA 0.561 4.911 4.350 0.000 0.000 0.288 23 T C -0.869 173.448 174.700 -0.638 0.000 0.980 23 T CA 0.460 62.323 62.100 -0.395 0.000 1.071 23 T CB 0.926 69.567 68.868 -0.379 0.000 0.941 23 T HN 0.498 nan 8.240 nan 0.000 0.487 24 W N 2.137 123.178 121.300 -0.432 0.000 2.715 24 W HA 0.459 5.119 4.660 -0.000 0.000 0.331 24 W C -1.209 175.139 176.519 -0.285 0.000 1.031 24 W CA -1.053 56.087 57.345 -0.343 0.000 1.237 24 W CB 1.164 30.294 29.460 -0.550 0.000 1.378 24 W HN 0.625 nan 8.180 nan 0.000 0.454 25 Y N 2.604 123.147 120.300 0.405 0.000 2.350 25 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 25 Y C 0.791 177.026 175.900 0.559 0.000 1.006 25 Y CA -1.001 57.306 58.100 0.345 0.000 1.166 25 Y CB 0.804 39.283 38.460 0.032 0.000 1.168 25 Y HN 0.459 nan 8.280 nan 0.000 0.502 26 A N 4.842 128.085 122.820 0.705 0.000 2.491 26 A HA 0.200 4.521 4.320 0.000 0.000 0.261 26 A C 0.738 178.599 177.584 0.462 0.000 1.101 26 A CA -0.261 52.052 52.037 0.460 0.000 0.772 26 A CB 0.213 19.352 19.000 0.232 0.000 1.043 26 A HN 0.846 nan 8.150 nan 0.000 0.501 27 M N 1.417 121.207 119.600 0.317 0.000 2.545 27 M HA 0.276 4.756 4.480 0.000 0.000 0.264 27 M C 0.862 177.276 176.300 0.190 0.000 1.155 27 M CA 1.097 56.530 55.300 0.222 0.000 1.162 27 M CB -1.054 31.558 32.600 0.021 0.000 1.330 27 M HN 0.822 nan 8.290 nan 0.000 0.479 28 A N 0.994 123.946 122.820 0.219 0.000 2.594 28 A HA 0.765 5.085 4.320 0.000 0.000 0.291 28 A C -0.962 176.802 177.584 0.299 0.000 1.105 28 A CA -0.669 51.509 52.037 0.235 0.000 0.694 28 A CB 1.965 21.091 19.000 0.211 0.000 1.291 28 A HN 0.266 nan 8.150 nan 0.000 0.410 29 K N 0.051 120.606 120.400 0.258 0.000 2.575 29 K HA 0.702 5.022 4.320 0.000 0.000 0.279 29 K C -1.550 174.953 176.600 -0.162 0.000 0.969 29 K CA -1.048 55.260 56.287 0.035 0.000 0.868 29 K CB 1.659 34.095 32.500 -0.107 0.000 1.457 29 K HN 0.349 nan 8.250 nan 0.000 0.426 30 K N 2.225 122.335 120.400 -0.483 0.000 2.483 30 K HA 0.240 4.560 4.320 0.000 0.000 0.256 30 K C -1.354 174.975 176.600 -0.452 0.000 0.961 30 K CA -0.323 55.611 56.287 -0.587 0.000 0.873 30 K CB 1.053 32.956 32.500 -0.994 0.000 1.107 30 K HN 0.802 nan 8.250 nan 0.000 0.432 31 D N 5.221 125.410 120.400 -0.352 0.000 2.329 31 D HA 0.312 4.952 4.640 0.000 0.000 0.246 31 D C -2.007 174.031 176.300 -0.437 0.000 1.111 31 D CA -1.192 52.537 54.000 -0.453 0.000 0.941 31 D CB 1.162 41.812 40.800 -0.250 0.000 1.169 31 D HN 0.332 nan 8.370 nan 0.000 0.441 32 P HA 0.200 nan 4.420 nan 0.000 0.310 32 P C -0.346 176.809 177.300 -0.242 0.000 1.309 32 P CA -0.575 62.307 63.100 -0.363 0.000 0.769 32 P CB 1.008 32.479 31.700 -0.381 0.000 1.327 33 E N -0.718 119.394 120.200 -0.147 0.000 2.349 33 E HA 0.471 4.822 4.350 0.000 0.000 0.265 33 E C 0.922 177.487 176.600 -0.059 0.000 1.064 33 E CA 0.206 56.553 56.400 -0.088 0.000 0.886 33 E CB -0.211 29.456 29.700 -0.054 0.000 1.036 33 E HN 0.830 nan 8.360 nan 0.000 0.413 34 G N 0.600 109.384 108.800 -0.027 0.000 2.681 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 34 G C -0.581 174.346 174.900 0.045 0.000 1.353 34 G CA -0.553 44.553 45.100 0.010 0.000 0.872 34 G HN 0.406 nan 8.290 nan 0.000 0.557 35 L N -0.109 121.159 121.223 0.076 0.000 2.455 35 L HA 0.589 4.929 4.340 0.000 0.000 0.272 35 L C 0.332 177.324 176.870 0.203 0.000 1.174 35 L CA 0.162 55.070 54.840 0.113 0.000 0.869 35 L CB 0.307 42.426 42.059 0.101 0.000 1.130 35 L HN 0.587 nan 8.230 nan 0.000 0.474 36 F N 2.454 122.383 119.950 -0.033 0.000 2.685 36 F HA 0.525 5.052 4.527 0.000 0.000 0.315 36 F C -0.825 174.963 175.800 -0.021 0.000 1.126 36 F CA -1.016 56.944 58.000 -0.067 0.000 0.950 36 F CB 1.237 40.157 39.000 -0.134 0.000 1.360 36 F HN 0.056 nan 8.300 nan 0.000 0.469 37 L N 3.432 124.314 121.223 -0.568 0.000 2.453 37 L HA 0.155 4.495 4.340 0.000 0.000 0.272 37 L C 0.899 177.706 176.870 -0.105 0.000 1.182 37 L CA 0.045 54.697 54.840 -0.313 0.000 0.858 37 L CB 0.375 42.215 42.059 -0.365 0.000 1.120 37 L HN 0.610 nan 8.230 nan 0.000 0.474 38 Q N 1.759 121.539 119.800 -0.034 0.000 2.178 38 Q HA 0.077 4.417 4.340 0.000 0.000 0.195 38 Q C -0.203 175.798 176.000 0.002 0.000 0.960 38 Q CA 0.799 56.606 55.803 0.006 0.000 0.843 38 Q CB 0.397 29.126 28.738 -0.014 0.000 0.927 38 Q HN 0.909 nan 8.270 nan 0.000 0.487 39 D N -2.390 117.991 120.400 -0.033 0.000 2.768 39 D HA 0.135 4.775 4.640 0.000 0.000 0.327 39 D C -0.414 175.832 176.300 -0.090 0.000 1.302 39 D CA -0.684 53.275 54.000 -0.068 0.000 0.897 39 D CB 0.052 40.802 40.800 -0.083 0.000 1.420 39 D HN -0.059 nan 8.370 nan 0.000 0.494 40 N N -1.132 117.434 118.700 -0.224 0.000 2.741 40 N HA -0.158 4.583 4.740 0.000 0.000 0.250 40 N C -0.680 174.823 175.510 -0.011 0.000 1.115 40 N CA 0.574 53.528 53.050 -0.160 0.000 0.724 40 N CB -1.188 37.326 38.487 0.046 0.000 1.090 40 N HN 0.483 nan 8.380 nan 0.000 0.558 41 I N 1.049 121.602 120.570 -0.027 0.000 2.416 41 I HA 0.181 4.351 4.170 0.000 0.000 0.288 41 I C 0.547 176.830 176.117 0.275 0.000 1.051 41 I CA -0.215 61.141 61.300 0.094 0.000 1.375 41 I CB 1.198 39.219 38.000 0.036 0.000 1.407 41 I HN -0.244 nan 8.210 nan 0.000 0.516 42 V N 5.836 125.855 119.914 0.176 0.000 2.577 42 V HA 0.761 4.881 4.120 0.000 0.000 0.303 42 V C -0.037 176.052 176.094 -0.009 0.000 1.042 42 V CA -0.604 61.755 62.300 0.099 0.000 0.872 42 V CB 1.586 33.445 31.823 0.059 0.000 0.998 42 V HN 0.829 nan 8.190 nan 0.000 0.423 43 A N 3.484 126.279 122.820 -0.041 0.000 2.355 43 A HA 0.944 5.264 4.320 0.000 0.000 0.324 43 A C -0.720 176.821 177.584 -0.071 0.000 1.117 43 A CA -0.615 51.371 52.037 -0.085 0.000 0.785 43 A CB 1.744 20.705 19.000 -0.065 0.000 1.254 43 A HN 0.864 nan 8.150 nan 0.000 0.453 44 E N 0.866 120.989 120.200 -0.128 0.000 2.241 44 E HA 0.609 4.959 4.350 0.000 0.000 0.263 44 E C -1.945 174.589 176.600 -0.110 0.000 0.882 44 E CA -0.196 56.164 56.400 -0.068 0.000 0.769 44 E CB 0.734 30.370 29.700 -0.106 0.000 1.185 44 E HN 0.399 nan 8.360 nan 0.000 0.415 45 F N 2.173 122.107 119.950 -0.027 0.000 2.422 45 F HA 0.595 5.122 4.527 0.000 0.000 0.333 45 F C 0.072 175.884 175.800 0.019 0.000 1.095 45 F CA -0.317 57.699 58.000 0.027 0.000 1.038 45 F CB 2.072 41.131 39.000 0.098 0.000 1.156 45 F HN 0.320 nan 8.300 nan 0.000 0.483 46 S N 1.542 117.347 115.700 0.175 0.000 2.549 46 S HA 0.697 5.168 4.470 0.000 0.000 0.280 46 S C -1.410 173.271 174.600 0.135 0.000 1.109 46 S CA -0.871 57.400 58.200 0.118 0.000 0.905 46 S CB 2.186 65.421 63.200 0.060 0.000 1.081 46 S HN 0.463 nan 8.310 nan 0.000 0.477 47 V N 2.968 122.944 119.914 0.104 0.000 2.482 47 V HA 0.465 4.585 4.120 0.000 0.000 0.295 47 V C -1.156 174.981 176.094 0.073 0.000 1.026 47 V CA -0.784 61.577 62.300 0.101 0.000 0.856 47 V CB 1.335 33.210 31.823 0.087 0.000 1.001 47 V HN 1.059 nan 8.190 nan 0.000 0.424 48 D N 3.956 124.407 120.400 0.086 0.000 2.398 48 D HA 0.127 4.767 4.640 0.000 0.000 0.264 48 D C 0.959 177.270 176.300 0.018 0.000 1.263 48 D CA -0.157 53.877 54.000 0.057 0.000 1.037 48 D CB 0.633 41.482 40.800 0.083 0.000 1.101 48 D HN 0.440 nan 8.370 nan 0.000 0.551 49 E N -0.890 119.314 120.200 0.006 0.000 2.118 49 E HA -0.211 4.139 4.350 0.000 0.000 0.195 49 E C 1.405 177.977 176.600 -0.047 0.000 0.992 49 E CA 1.246 57.638 56.400 -0.014 0.000 0.804 49 E CB -0.289 29.408 29.700 -0.005 0.000 0.741 49 E HN 0.582 nan 8.360 nan 0.000 0.458 50 N N -1.392 117.253 118.700 -0.092 0.000 2.461 50 N HA -0.046 4.694 4.740 0.000 0.000 0.188 50 N C 0.475 175.801 175.510 -0.307 0.000 1.134 50 N CA 0.543 53.464 53.050 -0.215 0.000 0.878 50 N CB 0.160 38.459 38.487 -0.312 0.000 0.972 50 N HN 0.248 nan 8.380 nan 0.000 0.456 51 G N 0.807 109.519 108.800 -0.147 0.000 2.143 51 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 51 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 51 G C -0.571 174.353 174.900 0.040 0.000 0.981 51 G CA -0.125 44.943 45.100 -0.053 0.000 0.665 51 G HN 0.495 nan 8.290 nan 0.000 0.528 52 H N -0.266 118.868 119.070 0.107 0.000 2.668 52 H HA 0.481 5.038 4.556 0.001 0.000 0.303 52 H C 0.768 176.174 175.328 0.131 0.000 1.074 52 H CA -0.251 55.876 56.048 0.131 0.000 1.406 52 H CB 0.943 30.775 29.762 0.117 0.000 1.442 52 H HN 0.434 nan 8.280 nan 0.000 0.482 53 M N 2.893 122.660 119.600 0.279 0.000 2.249 53 M HA 0.278 4.758 4.480 0.000 0.000 0.351 53 M C -0.216 176.276 176.300 0.320 0.000 1.180 53 M CA -0.104 55.318 55.300 0.204 0.000 1.127 53 M CB 0.450 33.033 32.600 -0.028 0.000 1.546 53 M HN 0.716 nan 8.290 nan 0.000 0.461 54 S N 3.179 119.037 115.700 0.264 0.000 2.638 54 S HA 0.998 5.468 4.470 0.000 0.000 0.274 54 S C -1.351 173.271 174.600 0.038 0.000 1.157 54 S CA -0.626 57.692 58.200 0.197 0.000 0.826 54 S CB 1.940 65.184 63.200 0.073 0.000 1.139 54 S HN 1.064 nan 8.310 nan 0.000 0.474 55 A N 0.793 123.526 122.820 -0.146 0.000 2.612 55 A HA 0.892 5.212 4.320 0.000 0.000 0.293 55 A C -0.481 176.884 177.584 -0.365 0.000 1.075 55 A CA -0.441 51.329 52.037 -0.445 0.000 0.680 55 A CB 1.214 19.581 19.000 -1.055 0.000 1.279 55 A HN 1.780 nan 8.150 nan 0.000 0.411 56 T N -1.057 113.298 114.554 -0.333 0.000 2.893 56 T HA 0.899 5.249 4.350 0.000 0.000 0.291 56 T C -0.339 174.218 174.700 -0.238 0.000 1.028 56 T CA -0.093 61.850 62.100 -0.262 0.000 0.995 56 T CB 1.767 70.524 68.868 -0.185 0.000 1.051 56 T HN 2.202 nan 8.240 nan 0.000 0.470 57 A N 1.974 124.674 122.820 -0.200 0.000 2.475 57 A HA 0.813 5.133 4.320 0.000 0.000 0.301 57 A C -0.840 176.680 177.584 -0.106 0.000 1.059 57 A CA -1.026 50.921 52.037 -0.150 0.000 0.710 57 A CB 1.604 20.508 19.000 -0.159 0.000 1.288 57 A HN 0.814 nan 8.150 nan 0.000 0.408 58 K N 0.355 120.719 120.400 -0.061 0.000 2.324 58 K HA 0.703 5.023 4.320 0.000 0.000 0.253 58 K C -0.265 176.335 176.600 -0.001 0.000 0.932 58 K CA -0.345 55.928 56.287 -0.024 0.000 0.799 58 K CB 2.423 34.926 32.500 0.005 0.000 1.154 58 K HN 1.141 nan 8.250 nan 0.000 0.425 59 G N 1.472 110.276 108.800 0.007 0.000 2.632 59 G HA2 0.277 4.237 3.960 0.000 0.000 0.292 59 G HA3 0.277 4.237 3.960 0.000 0.000 0.292 59 G C -1.854 173.075 174.900 0.049 0.000 1.465 59 G CA -0.839 44.269 45.100 0.013 0.000 0.824 59 G HN 0.505 nan 8.290 nan 0.000 0.509 60 R N 0.099 120.632 120.500 0.056 0.000 2.349 60 R HA 0.686 5.026 4.340 0.000 0.000 0.299 60 R C -1.053 175.263 176.300 0.027 0.000 1.027 60 R CA -0.350 55.797 56.100 0.080 0.000 0.958 60 R CB 1.337 31.637 30.300 -0.001 0.000 1.047 60 R HN 0.309 nan 8.270 nan 0.000 0.468 61 V N 4.673 124.628 119.914 0.069 0.000 2.709 61 V HA 0.431 4.551 4.120 0.000 0.000 0.308 61 V C -0.245 175.899 176.094 0.083 0.000 1.062 61 V CA -0.994 61.344 62.300 0.063 0.000 0.901 61 V CB 1.869 33.748 31.823 0.092 0.000 1.003 61 V HN 0.747 nan 8.190 nan 0.000 0.425 62 R N 3.801 124.333 120.500 0.054 0.000 2.196 62 R HA 0.437 4.777 4.340 0.000 0.000 0.340 62 R C -0.856 175.479 176.300 0.059 0.000 1.043 62 R CA -0.540 55.591 56.100 0.053 0.000 0.883 62 R CB 1.015 31.327 30.300 0.019 0.000 1.078 62 R HN 0.484 nan 8.270 nan 0.000 0.462 63 L N 4.347 125.614 121.223 0.074 0.000 2.417 63 L HA 0.014 4.354 4.340 0.000 0.000 0.268 63 L C 2.142 178.975 176.870 -0.062 0.000 1.158 63 L CA 0.021 54.867 54.840 0.009 0.000 0.819 63 L CB 0.781 42.820 42.059 -0.033 0.000 1.112 63 L HN 0.562 nan 8.230 nan 0.000 0.458 64 L N 3.426 124.607 121.223 -0.071 0.000 2.171 64 L HA -0.271 4.069 4.340 0.000 0.000 0.216 64 L C 1.805 178.594 176.870 -0.135 0.000 1.084 64 L CA 1.937 56.727 54.840 -0.084 0.000 0.771 64 L CB -0.451 41.564 42.059 -0.072 0.000 0.890 64 L HN 0.874 nan 8.230 nan 0.000 0.437 65 N N -1.006 117.551 118.700 -0.238 0.000 2.362 65 N HA -0.130 4.610 4.740 0.000 0.000 0.204 65 N C 0.559 175.881 175.510 -0.312 0.000 1.166 65 N CA 0.607 53.451 53.050 -0.343 0.000 0.831 65 N CB -0.375 37.755 38.487 -0.595 0.000 1.008 65 N HN 0.277 nan 8.380 nan 0.000 0.472 66 N N -1.396 117.213 118.700 -0.152 0.000 2.965 66 N HA -0.156 4.584 4.740 0.000 0.000 0.232 66 N C -1.282 174.304 175.510 0.127 0.000 0.913 66 N CA 0.804 53.839 53.050 -0.025 0.000 0.981 66 N CB -1.592 36.891 38.487 -0.007 0.000 1.077 66 N HN 0.509 nan 8.380 nan 0.000 0.589 67 W N 0.579 121.866 121.300 -0.022 0.000 2.161 67 W HA 0.342 5.002 4.660 0.000 0.000 0.344 67 W C 0.454 176.978 176.519 0.008 0.000 1.262 67 W CA -0.797 56.542 57.345 -0.009 0.000 1.270 67 W CB 0.483 29.927 29.460 -0.027 0.000 1.126 67 W HN -0.072 nan 8.180 nan 0.000 0.598 68 D N 1.166 121.757 120.400 0.318 0.000 2.278 68 D HA 0.403 5.043 4.640 0.000 0.000 0.245 68 D C -0.844 175.624 176.300 0.279 0.000 1.052 68 D CA -0.198 53.924 54.000 0.203 0.000 0.834 68 D CB 1.767 42.610 40.800 0.072 0.000 1.194 68 D HN 0.162 nan 8.370 nan 0.000 0.481 69 V N -0.444 119.637 119.914 0.277 0.000 3.040 69 V HA 0.621 4.741 4.120 0.000 0.000 0.312 69 V C -0.525 175.737 176.094 0.281 0.000 1.115 69 V CA -0.919 61.551 62.300 0.284 0.000 0.998 69 V CB 1.636 33.650 31.823 0.319 0.000 1.042 69 V HN 0.592 nan 8.190 nan 0.000 0.433 70 C N 3.366 122.799 119.300 0.221 0.000 2.265 70 C HA 0.847 5.307 4.460 0.000 0.000 0.332 70 C C 0.920 175.977 174.990 0.111 0.000 1.248 70 C CA -0.075 59.042 59.018 0.166 0.000 1.727 70 C CB -0.351 27.444 27.740 0.092 0.000 2.348 70 C HN 1.235 nan 8.230 nan 0.000 0.519 71 A N 2.974 125.843 122.820 0.081 0.000 2.289 71 A HA 0.537 4.858 4.320 0.000 0.000 0.298 71 A C -0.507 177.064 177.584 -0.022 0.000 1.208 71 A CA -0.316 51.738 52.037 0.028 0.000 0.845 71 A CB 0.254 19.263 19.000 0.015 0.000 1.125 71 A HN 0.873 nan 8.150 nan 0.000 0.517 72 D N 2.745 123.115 120.400 -0.050 0.000 2.373 72 D HA 0.485 5.125 4.640 0.000 0.000 0.227 72 D C -0.174 176.055 176.300 -0.117 0.000 1.091 72 D CA 0.070 54.025 54.000 -0.075 0.000 0.840 72 D CB 0.875 41.635 40.800 -0.066 0.000 1.060 72 D HN 0.341 nan 8.370 nan 0.000 0.502 73 M N 1.810 121.320 119.600 -0.150 0.000 2.528 73 M HA 0.557 5.037 4.480 0.000 0.000 0.321 73 M C -0.775 175.324 176.300 -0.335 0.000 1.153 73 M CA -1.072 54.100 55.300 -0.212 0.000 0.951 73 M CB 1.910 34.414 32.600 -0.161 0.000 1.705 73 M HN 0.043 nan 8.290 nan 0.000 0.451 74 V N 0.593 120.166 119.914 -0.568 0.000 2.735 74 V HA 0.952 5.072 4.120 0.000 0.000 0.310 74 V C 0.095 175.639 176.094 -0.916 0.000 1.061 74 V CA -0.723 61.102 62.300 -0.792 0.000 0.913 74 V CB 2.148 33.289 31.823 -1.137 0.000 1.005 74 V HN 1.014 nan 8.190 nan 0.000 0.428 75 G N 1.319 109.716 108.800 -0.672 0.000 2.701 75 G HA2 0.697 4.657 3.960 0.000 0.000 0.300 75 G HA3 0.697 4.657 3.960 0.000 0.000 0.300 75 G C -0.673 173.901 174.900 -0.543 0.000 1.410 75 G CA -0.405 44.345 45.100 -0.584 0.000 1.014 75 G HN 0.797 nan 8.290 nan 0.000 0.509 76 T N -0.968 113.336 114.554 -0.417 0.000 2.856 76 T HA 0.758 5.108 4.350 0.000 0.000 0.283 76 T C -0.868 173.616 174.700 -0.359 0.000 1.008 76 T CA -0.697 61.283 62.100 -0.201 0.000 0.997 76 T CB 1.514 70.419 68.868 0.061 0.000 0.992 76 T HN 0.211 nan 8.240 nan 0.000 0.454 77 F N 0.731 120.689 119.950 0.014 0.000 2.480 77 F HA 0.580 5.107 4.527 0.000 0.000 0.329 77 F C 0.855 176.756 175.800 0.169 0.000 1.091 77 F CA -0.767 57.263 58.000 0.051 0.000 0.972 77 F CB 2.386 41.260 39.000 -0.211 0.000 1.150 77 F HN 0.533 nan 8.300 nan 0.000 0.467 78 T N 1.974 116.789 114.554 0.435 0.000 2.794 78 T HA 0.291 4.641 4.350 0.000 0.000 0.280 78 T C -0.801 174.197 174.700 0.497 0.000 0.987 78 T CA -0.761 61.559 62.100 0.367 0.000 0.993 78 T CB 0.813 69.821 68.868 0.233 0.000 0.939 78 T HN 0.397 nan 8.240 nan 0.000 0.449 79 D N 2.019 122.672 120.400 0.421 0.000 2.357 79 D HA 0.453 5.093 4.640 0.000 0.000 0.242 79 D C 0.916 177.275 176.300 0.098 0.000 1.153 79 D CA 0.097 54.257 54.000 0.267 0.000 0.918 79 D CB 0.719 41.665 40.800 0.244 0.000 1.181 79 D HN 0.598 nan 8.370 nan 0.000 0.435 80 T N -2.763 111.759 114.554 -0.053 0.000 2.693 80 T HA 0.359 4.709 4.350 0.000 0.000 0.278 80 T C 0.493 175.147 174.700 -0.077 0.000 0.994 80 T CA -0.795 61.277 62.100 -0.046 0.000 1.033 80 T CB 0.724 69.552 68.868 -0.066 0.000 1.342 80 T HN 0.294 nan 8.240 nan 0.000 0.538 81 E N 0.114 120.272 120.200 -0.069 0.000 2.472 81 E HA 0.089 4.439 4.350 0.000 0.000 0.200 81 E C 0.134 176.669 176.600 -0.109 0.000 1.046 81 E CA 0.402 56.761 56.400 -0.068 0.000 0.871 81 E CB 0.029 29.697 29.700 -0.054 0.000 0.806 81 E HN 0.558 nan 8.360 nan 0.000 0.533 82 D N 0.113 120.408 120.400 -0.175 0.000 2.481 82 D HA 0.113 4.753 4.640 0.000 0.000 0.246 82 D C -1.860 174.263 176.300 -0.296 0.000 1.109 82 D CA -2.659 51.205 54.000 -0.226 0.000 0.845 82 D CB 1.599 42.215 40.800 -0.307 0.000 1.160 82 D HN -0.251 nan 8.370 nan 0.000 0.534 83 P HA -0.116 nan 4.420 nan 0.000 0.218 83 P C 0.666 177.816 177.300 -0.250 0.000 1.146 83 P CA 0.867 63.883 63.100 -0.141 0.000 0.820 83 P CB 0.311 32.032 31.700 0.034 0.000 0.778 84 A N -1.664 120.944 122.820 -0.354 0.000 2.348 84 A HA 0.126 4.446 4.320 0.000 0.000 0.224 84 A C 0.707 177.945 177.584 -0.576 0.000 1.227 84 A CA 0.111 51.839 52.037 -0.515 0.000 0.885 84 A CB -0.197 18.591 19.000 -0.354 0.000 0.933 84 A HN 0.115 nan 8.150 nan 0.000 0.506 85 K N -0.060 119.932 120.400 -0.680 0.000 2.358 85 K HA 0.636 4.957 4.320 0.000 0.000 0.260 85 K C -1.678 174.693 176.600 -0.383 0.000 0.956 85 K CA -0.215 55.781 56.287 -0.485 0.000 0.834 85 K CB 1.503 33.572 32.500 -0.717 0.000 1.102 85 K HN 0.202 nan 8.250 nan 0.000 0.431 86 F N 0.916 121.043 119.950 0.296 0.000 2.611 86 F HA 0.430 4.957 4.527 0.000 0.000 0.324 86 F C 0.208 176.252 175.800 0.407 0.000 1.061 86 F CA -1.179 57.025 58.000 0.340 0.000 0.954 86 F CB 1.325 40.577 39.000 0.421 0.000 1.301 86 F HN 0.005 nan 8.300 nan 0.000 0.482 87 K N 2.335 123.057 120.400 0.536 0.000 2.263 87 K HA 0.392 4.712 4.320 0.000 0.000 0.272 87 K C -0.942 175.851 176.600 0.321 0.000 1.033 87 K CA -0.263 56.246 56.287 0.369 0.000 0.884 87 K CB 1.557 34.210 32.500 0.255 0.000 1.107 87 K HN 0.698 nan 8.250 nan 0.000 0.460 88 M N 3.156 122.906 119.600 0.250 0.000 2.101 88 M HA 0.232 4.712 4.480 0.000 0.000 0.340 88 M C -0.475 175.888 176.300 0.105 0.000 1.057 88 M CA -0.495 54.803 55.300 -0.003 0.000 0.984 88 M CB 0.736 33.294 32.600 -0.071 0.000 1.560 88 M HN 0.292 nan 8.290 nan 0.000 0.435 89 K N 5.039 125.462 120.400 0.039 0.000 2.201 89 K HA 0.382 4.703 4.320 0.000 0.000 0.278 89 K C -1.785 174.941 176.600 0.209 0.000 1.027 89 K CA -0.359 56.014 56.287 0.143 0.000 0.909 89 K CB 0.800 33.397 32.500 0.161 0.000 1.062 89 K HN 0.649 nan 8.250 nan 0.000 0.465 90 Y N 1.378 121.766 120.300 0.147 0.000 2.609 90 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 90 Y C -1.425 174.630 175.900 0.259 0.000 1.058 90 Y CA -1.403 56.705 58.100 0.014 0.000 1.055 90 Y CB 0.881 39.274 38.460 -0.112 0.000 1.292 90 Y HN 0.707 nan 8.280 nan 0.000 0.476 91 W N 0.299 121.607 121.300 0.014 0.000 3.059 91 W HA 0.819 5.479 4.660 -0.000 0.000 0.329 91 W C -1.192 175.320 176.519 -0.012 0.000 1.246 91 W CA -1.655 55.656 57.345 -0.058 0.000 1.190 91 W CB 0.908 30.300 29.460 -0.113 0.000 1.423 91 W HN 0.878 nan 8.180 nan 0.000 0.571 92 G N 0.140 109.021 108.800 0.135 0.000 2.491 92 G HA2 0.467 4.427 3.960 0.000 0.000 0.327 92 G HA3 0.467 4.427 3.960 0.000 0.000 0.327 92 G C 0.313 175.239 174.900 0.044 0.000 1.189 92 G CA -0.405 44.684 45.100 -0.018 0.000 0.956 92 G HN 1.475 nan 8.290 nan 0.000 0.491 93 V N -2.265 117.625 119.914 -0.040 0.000 2.719 93 V HA 0.399 4.519 4.120 0.000 0.000 0.252 93 V C 1.274 177.332 176.094 -0.061 0.000 1.065 93 V CA 1.359 63.657 62.300 -0.003 0.000 1.086 93 V CB -0.804 31.005 31.823 -0.023 0.000 0.700 93 V HN 0.910 nan 8.190 nan 0.000 0.467 94 A N 1.000 123.699 122.820 -0.200 0.000 2.290 94 A HA 0.602 4.922 4.320 0.000 0.000 0.310 94 A C 1.485 178.828 177.584 -0.402 0.000 1.202 94 A CA 0.301 52.114 52.037 -0.373 0.000 0.837 94 A CB 1.129 19.686 19.000 -0.738 0.000 1.139 94 A HN 0.798 nan 8.150 nan 0.000 0.509 95 S N 2.184 117.764 115.700 -0.199 0.000 2.420 95 S HA -0.238 4.233 4.470 0.000 0.000 0.237 95 S C 1.371 175.944 174.600 -0.045 0.000 1.023 95 S CA 2.014 60.169 58.200 -0.075 0.000 0.991 95 S CB -0.905 62.308 63.200 0.021 0.000 0.792 95 S HN 1.207 nan 8.310 nan 0.000 0.488 96 F N 1.222 121.213 119.950 0.068 0.000 2.661 96 F HA 0.447 4.974 4.527 0.001 0.000 0.298 96 F C 0.524 176.368 175.800 0.074 0.000 1.137 96 F CA -0.823 57.217 58.000 0.067 0.000 1.454 96 F CB -0.821 38.224 39.000 0.075 0.000 1.103 96 F HN 0.052 nan 8.300 nan 0.000 0.577 97 L N 1.722 122.844 121.223 -0.168 0.000 2.397 97 L HA 0.162 4.502 4.340 0.000 0.000 0.271 97 L C 0.773 177.688 176.870 0.075 0.000 1.148 97 L CA -0.412 54.423 54.840 -0.008 0.000 0.825 97 L CB 0.435 42.425 42.059 -0.114 0.000 1.117 97 L HN 0.179 nan 8.230 nan 0.000 0.456 98 Q N 2.745 122.628 119.800 0.137 0.000 2.326 98 Q HA 0.013 4.353 4.340 0.000 0.000 0.314 98 Q C -1.040 175.047 176.000 0.145 0.000 1.091 98 Q CA 0.806 56.710 55.803 0.168 0.000 0.974 98 Q CB 0.545 29.439 28.738 0.260 0.000 1.220 98 Q HN 0.470 nan 8.270 nan 0.000 0.398 99 K N 1.750 122.144 120.400 -0.010 0.000 2.371 99 K HA 0.851 5.171 4.320 0.000 0.000 0.251 99 K C -0.482 175.848 176.600 -0.450 0.000 0.934 99 K CA -0.742 55.384 56.287 -0.267 0.000 0.798 99 K CB 2.166 34.590 32.500 -0.125 0.000 1.204 99 K HN 0.771 nan 8.250 nan 0.000 0.427 100 G N 1.059 109.286 108.800 -0.954 0.000 2.427 100 G HA2 0.256 4.216 3.960 0.000 0.000 0.306 100 G HA3 0.256 4.216 3.960 0.000 0.000 0.306 100 G C -1.891 172.781 174.900 -0.381 0.000 1.280 100 G CA -0.800 44.007 45.100 -0.488 0.000 0.837 100 G HN 0.513 nan 8.290 nan 0.000 0.482 101 N N 0.044 118.787 118.700 0.071 0.000 2.371 101 N HA 0.600 5.340 4.740 0.000 0.000 0.291 101 N C -2.059 173.635 175.510 0.307 0.000 1.053 101 N CA -0.550 52.614 53.050 0.191 0.000 0.870 101 N CB 2.377 40.926 38.487 0.103 0.000 1.503 101 N HN 0.373 nan 8.380 nan 0.000 0.485 102 D N 0.499 121.108 120.400 0.349 0.000 2.857 102 D HA 0.224 4.864 4.640 0.000 0.000 0.227 102 D C -1.098 175.343 176.300 0.235 0.000 1.192 102 D CA -0.437 53.725 54.000 0.270 0.000 0.857 102 D CB 1.624 42.619 40.800 0.326 0.000 1.645 102 D HN 0.342 nan 8.370 nan 0.000 0.482 103 D N 0.281 120.757 120.400 0.126 0.000 2.400 103 D HA 0.101 4.742 4.640 0.000 0.000 0.238 103 D C -0.158 176.262 176.300 0.199 0.000 1.157 103 D CA 0.712 54.815 54.000 0.172 0.000 0.889 103 D CB 0.434 41.197 40.800 -0.062 0.000 1.199 103 D HN 0.341 nan 8.370 nan 0.000 0.436 104 H N 0.468 119.745 119.070 0.344 0.000 3.177 104 H HA 0.265 4.821 4.556 0.000 0.000 0.314 104 H C -1.396 174.290 175.328 0.596 0.000 1.059 104 H CA -0.763 55.528 56.048 0.404 0.000 1.515 104 H CB 0.342 30.481 29.762 0.628 0.000 1.672 104 H HN 0.188 nan 8.280 nan 0.000 0.514 105 W N 5.479 126.807 121.300 0.047 0.000 2.551 105 W HA 0.393 5.054 4.660 0.001 0.000 0.330 105 W C -0.727 175.739 176.519 -0.089 0.000 1.063 105 W CA -1.167 56.197 57.345 0.032 0.000 1.222 105 W CB 1.042 30.559 29.460 0.095 0.000 1.349 105 W HN 0.422 nan 8.180 nan 0.000 0.536 106 I N 5.575 126.130 120.570 -0.025 0.000 2.307 106 I HA 0.018 4.188 4.170 0.000 0.000 0.287 106 I C 1.074 177.121 176.117 -0.118 0.000 1.054 106 I CA -0.684 60.475 61.300 -0.235 0.000 1.218 106 I CB 0.402 37.944 38.000 -0.763 0.000 1.398 106 I HN 0.302 nan 8.210 nan 0.000 0.475 107 I N 3.478 124.048 120.570 -0.001 0.000 2.133 107 I HA -0.095 4.075 4.170 0.000 0.000 0.238 107 I C 0.867 176.974 176.117 -0.017 0.000 1.074 107 I CA 1.581 62.891 61.300 0.016 0.000 1.342 107 I CB -0.470 37.552 38.000 0.037 0.000 1.053 107 I HN 0.506 nan 8.210 nan 0.000 0.404 108 D N -1.367 119.026 120.400 -0.012 0.000 2.655 108 D HA 0.477 5.117 4.640 0.000 0.000 0.229 108 D C -1.024 175.134 176.300 -0.236 0.000 1.229 108 D CA -0.118 53.870 54.000 -0.021 0.000 0.807 108 D CB 2.461 43.374 40.800 0.187 0.000 1.514 108 D HN 0.025 nan 8.370 nan 0.000 0.444 109 T N 0.131 114.395 114.554 -0.483 0.000 3.003 109 T HA 0.320 4.670 4.350 0.000 0.000 0.354 109 T C -1.328 172.868 174.700 -0.839 0.000 1.651 109 T CA -0.504 61.045 62.100 -0.918 0.000 1.103 109 T CB 0.956 69.507 68.868 -0.528 0.000 1.450 109 T HN 0.403 nan 8.240 nan 0.000 0.484 110 D N 1.587 121.498 120.400 -0.816 0.000 2.469 110 D HA 0.127 4.767 4.640 0.000 0.000 0.213 110 D C 0.779 177.074 176.300 -0.009 0.000 1.135 110 D CA -0.022 53.822 54.000 -0.259 0.000 0.834 110 D CB -0.257 40.579 40.800 0.061 0.000 1.009 110 D HN 0.677 nan 8.370 nan 0.000 0.507 111 Y N 0.483 120.843 120.300 0.101 0.000 3.681 111 Y HA -0.334 4.216 4.550 0.001 0.000 0.406 111 Y C 1.490 177.468 175.900 0.130 0.000 1.163 111 Y CA 1.654 59.884 58.100 0.217 0.000 2.338 111 Y CB -1.489 37.035 38.460 0.106 0.000 0.885 111 Y HN 0.206 nan 8.280 nan 0.000 0.491 112 E N -1.389 118.946 120.200 0.225 0.000 2.389 112 E HA 0.109 4.459 4.350 0.000 0.000 0.199 112 E C 1.369 178.041 176.600 0.121 0.000 0.978 112 E CA 1.128 57.593 56.400 0.107 0.000 0.912 112 E CB 0.312 30.080 29.700 0.113 0.000 0.907 112 E HN 0.569 nan 8.360 nan 0.000 0.494 113 T N -0.008 114.699 114.554 0.255 0.000 3.174 113 T HA 0.147 4.497 4.350 0.000 0.000 0.252 113 T C -0.105 174.972 174.700 0.630 0.000 0.984 113 T CA 0.053 62.378 62.100 0.375 0.000 1.113 113 T CB 0.336 69.427 68.868 0.371 0.000 1.088 113 T HN 0.137 nan 8.240 nan 0.000 0.442 114 F N 0.669 120.840 119.950 0.368 0.000 2.650 114 F HA 0.904 5.431 4.527 0.001 0.000 0.320 114 F C -1.525 174.364 175.800 0.148 0.000 1.091 114 F CA -1.941 56.244 58.000 0.309 0.000 0.962 114 F CB 1.168 39.982 39.000 -0.311 0.000 1.363 114 F HN 0.133 nan 8.300 nan 0.000 0.482 115 A N 1.142 123.941 122.820 -0.035 0.000 2.589 115 A HA 0.716 5.036 4.320 0.000 0.000 0.296 115 A C -2.280 175.415 177.584 0.186 0.000 1.062 115 A CA -0.731 51.180 52.037 -0.210 0.000 0.686 115 A CB 1.539 20.254 19.000 -0.474 0.000 1.282 115 A HN 1.065 nan 8.150 nan 0.000 0.404 116 V N 2.791 122.798 119.914 0.155 0.000 2.483 116 V HA 0.582 4.702 4.120 0.000 0.000 0.297 116 V C -0.162 176.032 176.094 0.167 0.000 1.027 116 V CA -0.521 61.895 62.300 0.193 0.000 0.855 116 V CB 1.509 33.430 31.823 0.163 0.000 0.995 116 V HN 0.946 nan 8.190 nan 0.000 0.424 117 Q N 3.713 123.652 119.800 0.232 0.000 2.297 117 Q HA 0.586 4.926 4.340 0.000 0.000 0.269 117 Q C -2.157 173.954 176.000 0.185 0.000 1.051 117 Q CA -0.618 55.298 55.803 0.188 0.000 0.869 117 Q CB 2.916 31.824 28.738 0.283 0.000 1.346 117 Q HN 0.749 nan 8.270 nan 0.000 0.457 118 Y N -0.212 120.025 120.300 -0.105 0.000 2.558 118 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 118 Y C -1.850 173.779 175.900 -0.452 0.000 1.125 118 Y CA -0.335 57.636 58.100 -0.214 0.000 1.039 118 Y CB 1.918 40.325 38.460 -0.087 0.000 1.331 118 Y HN 0.609 nan 8.280 nan 0.000 0.456 119 S N 3.590 118.421 115.700 -1.448 0.000 2.603 119 S HA 0.410 4.880 4.470 0.000 0.000 0.274 119 S C -1.612 172.153 174.600 -1.391 0.000 1.168 119 S CA -0.747 56.657 58.200 -1.326 0.000 0.963 119 S CB 0.945 63.465 63.200 -1.134 0.000 1.078 119 S HN 0.918 nan 8.310 nan 0.000 0.477 120 C N 4.771 123.472 119.300 -1.000 0.000 2.264 120 C HA 0.514 4.974 4.460 0.000 0.000 0.324 120 C C 1.383 176.155 174.990 -0.364 0.000 1.267 120 C CA -0.541 58.122 59.018 -0.592 0.000 1.618 120 C CB -0.336 27.199 27.740 -0.341 0.000 2.278 120 C HN 1.025 nan 8.230 nan 0.000 0.499 121 R N 2.846 123.198 120.500 -0.247 0.000 2.254 121 R HA 0.227 4.567 4.340 0.000 0.000 0.195 121 R C -0.515 175.743 176.300 -0.070 0.000 0.957 121 R CA 0.176 56.208 56.100 -0.113 0.000 1.024 121 R CB 0.131 30.409 30.300 -0.038 0.000 0.952 121 R HN 0.633 nan 8.270 nan 0.000 0.484 122 L N 0.733 121.905 121.223 -0.085 0.000 2.614 122 L HA 0.326 4.666 4.340 0.000 0.000 0.264 122 L C -1.716 175.122 176.870 -0.054 0.000 0.940 122 L CA -0.701 54.108 54.840 -0.052 0.000 0.903 122 L CB 1.634 43.671 42.059 -0.037 0.000 1.306 122 L HN -0.243 nan 8.230 nan 0.000 0.410 123 L N 4.666 125.864 121.223 -0.042 0.000 2.326 123 L HA 0.491 4.831 4.340 0.000 0.000 0.278 123 L C 0.454 177.308 176.870 -0.027 0.000 1.092 123 L CA 0.300 55.118 54.840 -0.037 0.000 0.810 123 L CB 0.775 42.816 42.059 -0.029 0.000 1.153 123 L HN 0.685 nan 8.230 nan 0.000 0.439 124 N N 2.003 120.688 118.700 -0.026 0.000 2.408 124 N HA 0.124 4.864 4.740 0.000 0.000 0.260 124 N C 0.862 176.362 175.510 -0.018 0.000 1.242 124 N CA -0.643 52.395 53.050 -0.019 0.000 0.959 124 N CB 0.822 39.299 38.487 -0.017 0.000 1.201 124 N HN 0.389 nan 8.380 nan 0.000 0.511 125 L N 0.985 122.200 121.223 -0.013 0.000 2.191 125 L HA -0.142 4.198 4.340 0.000 0.000 0.212 125 L C 1.511 178.373 176.870 -0.013 0.000 1.103 125 L CA 1.610 56.443 54.840 -0.011 0.000 0.769 125 L CB -1.304 40.750 42.059 -0.009 0.000 0.908 125 L HN 0.634 nan 8.230 nan 0.000 0.438 126 D N -1.759 118.632 120.400 -0.015 0.000 2.340 126 D HA 0.087 4.728 4.640 0.000 0.000 0.220 126 D C 1.578 177.862 176.300 -0.026 0.000 1.039 126 D CA 0.881 54.871 54.000 -0.017 0.000 0.866 126 D CB 0.087 40.880 40.800 -0.013 0.000 0.913 126 D HN 0.275 nan 8.370 nan 0.000 0.523 127 G N -0.156 108.625 108.800 -0.032 0.000 2.194 127 G HA2 -0.257 3.704 3.960 0.000 0.000 0.236 127 G HA3 -0.257 3.704 3.960 0.000 0.000 0.236 127 G C 0.554 175.409 174.900 -0.075 0.000 0.987 127 G CA 0.439 45.510 45.100 -0.049 0.000 0.635 127 G HN 0.767 nan 8.290 nan 0.000 0.520 128 T N -2.075 112.447 114.554 -0.053 0.000 2.810 128 T HA 0.531 4.881 4.350 0.000 0.000 0.277 128 T C 0.839 175.519 174.700 -0.033 0.000 0.973 128 T CA -0.020 62.051 62.100 -0.049 0.000 0.949 128 T CB 1.796 70.660 68.868 -0.006 0.000 1.075 128 T HN 1.268 nan 8.240 nan 0.000 0.537 129 C N 0.836 120.140 119.300 0.007 0.000 2.369 129 C HA 0.771 5.231 4.460 0.000 0.000 0.358 129 C C 1.478 176.466 174.990 -0.004 0.000 1.274 129 C CA -0.021 59.003 59.018 0.009 0.000 1.935 129 C CB -0.752 27.026 27.740 0.063 0.000 2.431 129 C HN 1.032 nan 8.230 nan 0.000 0.545 130 A N 3.266 126.068 122.820 -0.030 0.000 2.169 130 A HA 0.288 4.608 4.320 0.000 0.000 0.210 130 A C 0.303 177.856 177.584 -0.051 0.000 1.168 130 A CA 0.593 52.610 52.037 -0.033 0.000 0.813 130 A CB -0.049 18.933 19.000 -0.030 0.000 0.861 130 A HN 0.883 nan 8.150 nan 0.000 0.481 131 D N -0.164 120.191 120.400 -0.076 0.000 2.319 131 D HA 0.414 5.054 4.640 0.000 0.000 0.237 131 D C -0.638 175.561 176.300 -0.169 0.000 1.353 131 D CA 0.218 54.157 54.000 -0.103 0.000 0.992 131 D CB 0.946 41.700 40.800 -0.078 0.000 1.368 131 D HN 0.182 nan 8.370 nan 0.000 0.564 132 S N 1.569 117.144 115.700 -0.208 0.000 2.671 132 S HA 0.892 5.362 4.470 0.000 0.000 0.299 132 S C -0.943 173.443 174.600 -0.355 0.000 1.116 132 S CA -0.864 57.113 58.200 -0.371 0.000 0.912 132 S CB 1.558 64.556 63.200 -0.336 0.000 1.130 132 S HN 0.460 nan 8.310 nan 0.000 0.501 133 Y N -1.701 118.262 120.300 -0.561 0.000 2.534 133 Y HA 0.849 5.399 4.550 0.000 0.000 0.345 133 Y C -0.789 174.814 175.900 -0.495 0.000 1.031 133 Y CA -0.858 56.881 58.100 -0.600 0.000 1.022 133 Y CB 1.452 39.419 38.460 -0.823 0.000 1.292 133 Y HN 0.842 nan 8.280 nan 0.000 0.459 134 S N 2.944 118.463 115.700 -0.302 0.000 2.546 134 S HA 0.776 5.246 4.470 0.000 0.000 0.272 134 S C -2.100 172.417 174.600 -0.139 0.000 1.140 134 S CA -0.522 57.603 58.200 -0.126 0.000 0.920 134 S CB 0.622 63.847 63.200 0.042 0.000 1.083 134 S HN 0.561 nan 8.310 nan 0.000 0.476 135 F N 2.351 122.384 119.950 0.138 0.000 2.546 135 F HA 0.661 5.188 4.527 0.000 0.000 0.320 135 F C -0.242 175.485 175.800 -0.123 0.000 1.076 135 F CA -0.720 57.239 58.000 -0.068 0.000 0.928 135 F CB 2.191 40.842 39.000 -0.583 0.000 1.189 135 F HN 0.294 nan 8.300 nan 0.000 0.465 136 V N 3.832 123.815 119.914 0.116 0.000 2.378 136 V HA 0.411 4.531 4.120 0.000 0.000 0.288 136 V C -0.702 175.467 176.094 0.125 0.000 1.016 136 V CA -0.751 61.652 62.300 0.172 0.000 0.840 136 V CB 0.893 32.860 31.823 0.240 0.000 0.994 136 V HN 0.472 nan 8.190 nan 0.000 0.431 137 F N 2.452 122.655 119.950 0.423 0.000 2.497 137 F HA 0.895 5.423 4.527 0.000 0.000 0.331 137 F C 0.508 176.730 175.800 0.704 0.000 1.060 137 F CA -0.599 57.673 58.000 0.453 0.000 0.989 137 F CB 1.904 41.031 39.000 0.211 0.000 1.245 137 F HN 0.558 nan 8.300 nan 0.000 0.486 138 A N 1.348 124.761 122.820 0.989 0.000 2.498 138 A HA 0.715 5.035 4.320 0.000 0.000 0.298 138 A C 0.292 178.281 177.584 0.675 0.000 1.075 138 A CA -0.689 51.885 52.037 0.895 0.000 0.714 138 A CB 1.742 21.036 19.000 0.490 0.000 1.299 138 A HN 0.783 nan 8.150 nan 0.000 0.407 139 R N 0.081 120.797 120.500 0.359 0.000 2.173 139 R HA 0.082 4.423 4.340 0.000 0.000 0.208 139 R C -0.163 176.233 176.300 0.160 0.000 1.035 139 R CA 0.954 57.036 56.100 -0.030 0.000 1.004 139 R CB 0.352 30.512 30.300 -0.232 0.000 0.917 139 R HN 0.766 nan 8.270 nan 0.000 0.462 140 D N -0.477 120.013 120.400 0.151 0.000 2.217 140 D HA 0.133 4.773 4.640 0.000 0.000 0.243 140 D C -1.914 174.301 176.300 -0.141 0.000 1.054 140 D CA -2.196 51.806 54.000 0.003 0.000 0.838 140 D CB 1.981 42.790 40.800 0.015 0.000 1.162 140 D HN -0.066 nan 8.370 nan 0.000 0.472 141 P HA -0.020 nan 4.420 nan 0.000 0.231 141 P C 0.695 177.802 177.300 -0.321 0.000 1.158 141 P CA 0.444 63.168 63.100 -0.627 0.000 0.763 141 P CB 0.346 31.507 31.700 -0.899 0.000 0.805 142 S N -1.218 114.358 115.700 -0.206 0.000 2.575 142 S HA 0.401 4.871 4.470 0.000 0.000 0.215 142 S C 1.215 175.737 174.600 -0.131 0.000 0.966 142 S CA 0.446 58.563 58.200 -0.137 0.000 0.911 142 S CB -0.232 62.914 63.200 -0.090 0.000 0.780 142 S HN 0.491 nan 8.310 nan 0.000 0.514 143 G N 1.422 110.119 108.800 -0.171 0.000 2.587 143 G HA2 -0.111 3.849 3.960 0.000 0.000 0.212 143 G HA3 -0.111 3.849 3.960 0.000 0.000 0.212 143 G C -0.824 173.995 174.900 -0.134 0.000 1.327 143 G CA -0.814 44.092 45.100 -0.323 0.000 0.898 143 G HN 0.202 nan 8.290 nan 0.000 0.551 144 F N 0.753 120.744 119.950 0.068 0.000 2.557 144 F HA 0.815 5.342 4.527 0.000 0.000 0.336 144 F C 1.187 177.003 175.800 0.026 0.000 1.058 144 F CA -0.591 57.445 58.000 0.059 0.000 0.988 144 F CB 1.239 40.263 39.000 0.040 0.000 1.275 144 F HN 0.909 nan 8.300 nan 0.000 0.488 145 S N 0.663 116.517 115.700 0.257 0.000 2.634 145 S HA 0.344 4.815 4.470 0.000 0.000 0.261 145 S C -2.103 172.562 174.600 0.108 0.000 1.271 145 S CA -0.932 57.346 58.200 0.130 0.000 0.985 145 S CB 1.125 64.376 63.200 0.085 0.000 0.968 145 S HN 0.378 nan 8.310 nan 0.000 0.568 146 P HA 0.048 nan 4.420 nan 0.000 0.222 146 P C 0.867 178.166 177.300 -0.001 0.000 1.153 146 P CA 0.929 64.048 63.100 0.033 0.000 0.798 146 P CB -0.049 31.663 31.700 0.019 0.000 0.796 147 E N -0.111 120.085 120.200 -0.006 0.000 2.051 147 E HA -0.127 4.223 4.350 0.000 0.000 0.192 147 E C 2.005 178.543 176.600 -0.103 0.000 0.991 147 E CA 1.019 57.395 56.400 -0.039 0.000 0.799 147 E CB -1.380 28.308 29.700 -0.021 0.000 0.748 147 E HN 0.108 nan 8.360 nan 0.000 0.449 148 V N 0.264 120.105 119.914 -0.123 0.000 2.809 148 V HA -0.216 3.904 4.120 0.000 0.000 0.256 148 V C 1.600 177.453 176.094 -0.402 0.000 1.080 148 V CA 1.484 63.581 62.300 -0.338 0.000 1.102 148 V CB -0.213 31.335 31.823 -0.459 0.000 0.705 148 V HN 0.231 nan 8.190 nan 0.000 0.475 149 Q N 0.187 119.903 119.800 -0.139 0.000 2.124 149 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 149 Q C 2.291 178.213 176.000 -0.131 0.000 0.977 149 Q CA 1.936 57.706 55.803 -0.055 0.000 0.850 149 Q CB -0.245 28.535 28.738 0.069 0.000 0.901 149 Q HN 0.688 nan 8.270 nan 0.000 0.429 150 K N 1.080 121.402 120.400 -0.130 0.000 2.025 150 K HA -0.141 4.179 4.320 0.000 0.000 0.207 150 K C 1.991 178.487 176.600 -0.174 0.000 1.049 150 K CA 1.002 57.217 56.287 -0.120 0.000 0.933 150 K CB -0.045 32.401 32.500 -0.090 0.000 0.714 150 K HN 0.114 nan 8.250 nan 0.000 0.438 151 I N 0.689 121.107 120.570 -0.253 0.000 2.127 151 I HA -0.306 3.864 4.170 0.000 0.000 0.241 151 I C 2.216 178.137 176.117 -0.327 0.000 1.075 151 I CA 1.068 62.189 61.300 -0.300 0.000 1.334 151 I CB -0.215 37.535 38.000 -0.417 0.000 1.040 151 I HN -0.011 nan 8.210 nan 0.000 0.405 152 V N 0.786 120.432 119.914 -0.447 0.000 2.392 152 V HA -0.311 3.809 4.120 0.000 0.000 0.249 152 V C 2.504 178.463 176.094 -0.225 0.000 1.059 152 V CA 1.957 64.050 62.300 -0.345 0.000 1.051 152 V CB -0.843 30.758 31.823 -0.370 0.000 0.658 152 V HN 0.393 nan 8.190 nan 0.000 0.455 153 R N -0.481 119.908 120.500 -0.185 0.000 2.115 153 R HA -0.184 4.156 4.340 0.000 0.000 0.230 153 R C 2.388 178.613 176.300 -0.124 0.000 1.111 153 R CA 1.423 57.437 56.100 -0.143 0.000 0.976 153 R CB -0.317 29.924 30.300 -0.098 0.000 0.870 153 R HN 0.601 nan 8.270 nan 0.000 0.445 154 Q N 0.591 120.316 119.800 -0.126 0.000 2.050 154 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 154 Q C 1.905 177.841 176.000 -0.107 0.000 0.980 154 Q CA 1.273 57.015 55.803 -0.102 0.000 0.840 154 Q CB 0.189 28.871 28.738 -0.094 0.000 0.898 154 Q HN 0.160 nan 8.270 nan 0.000 0.424 155 R N 0.367 120.796 120.500 -0.117 0.000 2.096 155 R HA -0.145 4.195 4.340 0.000 0.000 0.235 155 R C 2.122 178.343 176.300 -0.132 0.000 1.127 155 R CA 1.472 57.504 56.100 -0.113 0.000 0.968 155 R CB -0.518 29.741 30.300 -0.069 0.000 0.861 155 R HN 0.540 nan 8.270 nan 0.000 0.440 156 Q N 0.286 120.010 119.800 -0.127 0.000 2.124 156 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 156 Q C 1.895 177.862 176.000 -0.056 0.000 0.977 156 Q CA 1.317 57.075 55.803 -0.075 0.000 0.850 156 Q CB -0.079 28.556 28.738 -0.172 0.000 0.901 156 Q HN 0.223 nan 8.270 nan 0.000 0.429 157 E N 1.343 121.495 120.200 -0.080 0.000 2.047 157 E HA -0.176 4.174 4.350 0.000 0.000 0.191 157 E C 1.511 178.043 176.600 -0.114 0.000 0.987 157 E CA 1.377 57.735 56.400 -0.069 0.000 0.799 157 E CB 0.099 29.765 29.700 -0.057 0.000 0.752 157 E HN 0.405 nan 8.360 nan 0.000 0.449 158 E N -0.121 119.984 120.200 -0.158 0.000 2.338 158 E HA -0.134 4.216 4.350 0.000 0.000 0.197 158 E C 1.693 177.990 176.600 -0.504 0.000 1.007 158 E CA 0.632 56.897 56.400 -0.226 0.000 0.849 158 E CB -0.114 29.477 29.700 -0.181 0.000 0.774 158 E HN 0.316 nan 8.360 nan 0.000 0.506 159 L N 0.926 121.831 121.223 -0.529 0.000 2.592 159 L HA 0.102 4.443 4.340 0.000 0.000 0.227 159 L C 0.867 177.484 176.870 -0.422 0.000 1.127 159 L CA 0.014 54.311 54.840 -0.905 0.000 0.884 159 L CB -0.169 41.516 42.059 -0.622 0.000 1.065 159 L HN 0.385 nan 8.230 nan 0.000 0.457 160 C N -0.899 118.285 119.300 -0.194 0.000 4.454 160 C HA -0.181 4.279 4.460 0.000 0.000 0.301 160 C C 0.724 175.721 174.990 0.012 0.000 1.366 160 C CA -0.045 58.956 59.018 -0.028 0.000 2.016 160 C CB -2.674 25.105 27.740 0.064 0.000 1.253 160 C HN 0.570 nan 8.230 nan 0.000 0.770 161 L N -0.184 121.052 121.223 0.022 0.000 3.135 161 L HA 0.463 4.803 4.340 0.000 0.000 0.279 161 L C 1.734 178.703 176.870 0.165 0.000 1.200 161 L CA 0.394 55.282 54.840 0.081 0.000 1.016 161 L CB 0.031 42.157 42.059 0.113 0.000 1.391 161 L HN 0.729 nan 8.230 nan 0.000 0.588 162 A N 1.323 124.206 122.820 0.104 0.000 2.555 162 A HA 0.167 4.487 4.320 0.000 0.000 0.233 162 A C 1.284 178.927 177.584 0.097 0.000 1.060 162 A CA 0.546 52.639 52.037 0.094 0.000 0.759 162 A CB -0.029 18.989 19.000 0.031 0.000 0.995 162 A HN 0.708 nan 8.150 nan 0.000 0.506 163 R N -0.079 120.483 120.500 0.103 0.000 4.000 163 R HA -0.270 4.071 4.340 0.000 0.000 0.362 163 R C -0.233 176.122 176.300 0.091 0.000 1.183 163 R CA 2.046 58.195 56.100 0.081 0.000 1.011 163 R CB -2.670 27.655 30.300 0.042 0.000 1.501 163 R HN 0.935 nan 8.270 nan 0.000 0.553 164 Q N -0.574 119.312 119.800 0.142 0.000 2.110 164 Q HA 0.345 4.685 4.340 0.000 0.000 0.232 164 Q C -0.787 175.197 176.000 -0.027 0.000 0.810 164 Q CA -0.358 55.465 55.803 0.033 0.000 1.083 164 Q CB 0.430 29.137 28.738 -0.052 0.000 1.193 164 Q HN 0.351 nan 8.270 nan 0.000 0.471 165 Y N 1.605 121.897 120.300 -0.013 0.000 2.496 165 Y HA 0.530 5.080 4.550 0.000 0.000 0.331 165 Y C 0.153 176.054 175.900 0.001 0.000 1.140 165 Y CA -1.070 57.023 58.100 -0.010 0.000 1.166 165 Y CB 1.311 39.775 38.460 0.006 0.000 1.249 165 Y HN 0.037 nan 8.280 nan 0.000 0.479 166 R N 0.729 121.328 120.500 0.165 0.000 2.750 166 R HA 0.681 5.021 4.340 0.000 0.000 0.281 166 R C -1.929 174.444 176.300 0.121 0.000 0.972 166 R CA -1.083 55.081 56.100 0.107 0.000 0.912 166 R CB 1.077 31.410 30.300 0.054 0.000 1.187 166 R HN 0.351 nan 8.270 nan 0.000 0.464 167 L N 2.437 123.716 121.223 0.093 0.000 2.456 167 L HA 0.288 4.629 4.340 0.000 0.000 0.272 167 L C -0.080 176.840 176.870 0.084 0.000 1.189 167 L CA 0.007 54.899 54.840 0.088 0.000 0.846 167 L CB 0.528 42.623 42.059 0.061 0.000 1.111 167 L HN 0.609 nan 8.230 nan 0.000 0.475 168 I N 5.301 125.931 120.570 0.100 0.000 2.362 168 I HA 0.315 4.485 4.170 0.000 0.000 0.289 168 I C -2.025 174.104 176.117 0.022 0.000 0.994 168 I CA -1.822 59.514 61.300 0.060 0.000 1.158 168 I CB 1.772 39.826 38.000 0.091 0.000 1.315 168 I HN 0.471 nan 8.210 nan 0.000 0.451 169 P HA 0.218 nan 4.420 nan 0.000 0.277 169 P C -1.126 176.076 177.300 -0.163 0.000 1.240 169 P CA -0.162 62.930 63.100 -0.013 0.000 0.798 169 P CB 0.697 32.395 31.700 -0.004 0.000 0.979 170 H N 2.361 121.468 119.070 0.061 0.000 2.887 170 H HA 0.204 4.760 4.556 0.000 0.000 0.300 170 H C -0.042 175.323 175.328 0.062 0.000 1.038 170 H CA -0.326 55.767 56.048 0.076 0.000 1.352 170 H CB 0.845 30.649 29.762 0.069 0.000 1.473 170 H HN 0.452 nan 8.280 nan 0.000 0.503 171 N N 0.901 119.690 118.700 0.149 0.000 2.365 171 N HA 0.138 4.878 4.740 0.000 0.000 0.257 171 N C 1.213 176.802 175.510 0.133 0.000 1.287 171 N CA 0.074 53.198 53.050 0.123 0.000 0.882 171 N CB 1.013 39.557 38.487 0.096 0.000 1.250 171 N HN 0.723 nan 8.380 nan 0.000 0.507 172 G N 0.004 108.893 108.800 0.148 0.000 2.184 172 G HA2 -0.462 3.498 3.960 0.000 0.000 0.264 172 G HA3 -0.462 3.498 3.960 0.000 0.000 0.264 172 G C 0.644 175.615 174.900 0.118 0.000 0.975 172 G CA 0.540 45.711 45.100 0.118 0.000 0.642 172 G HN 0.395 nan 8.290 nan 0.000 0.536 173 Y N 0.435 120.759 120.300 0.040 0.000 2.139 173 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 173 Y C 2.504 178.421 175.900 0.028 0.000 1.179 173 Y CA 2.470 60.587 58.100 0.028 0.000 1.161 173 Y CB -0.183 38.290 38.460 0.022 0.000 0.970 173 Y HN 0.491 nan 8.280 nan 0.000 0.511 174 C N 1.638 120.988 119.300 0.085 0.000 2.470 174 C HA 0.264 4.724 4.460 0.000 0.000 0.311 174 C C -1.005 173.987 174.990 0.004 0.000 1.387 174 C CA -0.747 58.274 59.018 0.006 0.000 1.783 174 C CB -1.793 25.997 27.740 0.085 0.000 2.416 174 C HN 0.487 nan 8.230 nan 0.000 0.558 175 D N 1.059 121.453 120.400 -0.009 0.000 4.520 175 D HA -0.037 4.603 4.640 0.000 0.000 0.245 175 D C 0.163 176.496 176.300 0.055 0.000 1.068 175 D CA 1.664 55.668 54.000 0.006 0.000 1.211 175 D CB -0.876 39.919 40.800 -0.010 0.000 0.818 175 D HN 0.635 nan 8.370 nan 0.000 0.392 176 G N -0.762 108.082 108.800 0.072 0.000 3.042 176 G HA2 1.075 5.035 3.960 0.000 0.000 0.278 176 G HA3 1.075 5.035 3.960 0.000 0.000 0.278 176 G C -0.463 174.476 174.900 0.066 0.000 1.371 176 G CA 0.365 45.529 45.100 0.105 0.000 1.009 176 G HN 0.740 nan 8.290 nan 0.000 0.523 177 K N 0.000 120.405 120.400 0.009 0.000 2.780 177 K HA 0.000 4.320 4.320 0.000 0.000 0.191 177 K CA 0.000 nan 56.287 nan 0.000 0.838 177 K CB 0.000 nan 32.500 nan 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543