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 1brq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYcD 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 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.406 56.400 0.011 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 R N 2.700 123.211 120.500 0.018 0.000 2.570 2 R HA 0.013 4.353 4.340 0.000 0.000 0.277 2 R C -0.485 175.845 176.300 0.049 0.000 1.039 2 R CA 0.273 56.392 56.100 0.031 0.000 1.065 2 R CB 0.172 30.486 30.300 0.023 0.000 0.964 2 R HN 0.050 nan 8.270 nan 0.000 0.428 3 D N 2.220 122.662 120.400 0.069 0.000 2.372 3 D HA 0.052 4.693 4.640 0.000 0.000 0.243 3 D C -0.104 176.292 176.300 0.159 0.000 1.121 3 D CA -0.235 53.816 54.000 0.085 0.000 0.898 3 D CB 0.892 41.736 40.800 0.073 0.000 1.202 3 D HN 0.509 nan 8.370 nan 0.000 0.428 4 c N 2.865 121.540 118.600 0.125 0.000 3.125 4 c HA 0.264 4.835 4.570 0.000 0.000 0.284 4 c C 0.637 174.736 174.090 0.015 0.000 1.386 4 c CA -0.311 56.131 56.329 0.188 0.000 1.763 4 c CB -0.745 41.845 42.510 0.134 0.000 2.377 4 c HN 0.364 nan 8.230 nan 0.000 0.620 5 R N 0.524 120.963 120.500 -0.101 0.000 2.265 5 R HA 0.302 4.642 4.340 0.000 0.000 0.314 5 R C 1.208 177.184 176.300 -0.539 0.000 1.053 5 R CA -0.234 55.726 56.100 -0.233 0.000 0.931 5 R CB 1.025 31.258 30.300 -0.112 0.000 1.024 5 R HN 0.079 nan 8.270 nan 0.000 0.457 6 V N 2.079 121.621 119.914 -0.619 0.000 2.226 6 V HA -0.403 3.717 4.120 0.000 0.000 0.254 6 V C 2.104 178.041 176.094 -0.262 0.000 1.065 6 V CA 2.637 64.550 62.300 -0.645 0.000 1.039 6 V CB -0.677 30.996 31.823 -0.250 0.000 0.653 6 V HN 1.000 nan 8.190 nan 0.000 0.450 7 S N 0.123 115.773 115.700 -0.082 0.000 2.520 7 S HA -0.199 4.271 4.470 0.000 0.000 0.249 7 S C 1.829 176.426 174.600 -0.005 0.000 0.983 7 S CA 1.554 59.758 58.200 0.006 0.000 0.958 7 S CB -0.582 62.615 63.200 -0.005 0.000 0.750 7 S HN 0.827 nan 8.310 nan 0.000 0.527 8 S N 0.115 115.787 115.700 -0.047 0.000 2.483 8 S HA 0.281 4.751 4.470 0.000 0.000 0.221 8 S C 0.329 175.053 174.600 0.207 0.000 1.030 8 S CA -0.697 57.532 58.200 0.050 0.000 0.925 8 S CB -0.505 62.722 63.200 0.046 0.000 0.795 8 S HN 0.265 nan 8.310 nan 0.000 0.511 9 F N 3.607 123.608 119.950 0.084 0.000 2.623 9 F HA 0.294 4.822 4.527 0.000 0.000 0.386 9 F C 1.374 177.201 175.800 0.046 0.000 1.068 9 F CA -0.539 57.505 58.000 0.074 0.000 1.265 9 F CB -0.150 38.922 39.000 0.121 0.000 1.026 9 F HN 0.198 nan 8.300 nan 0.000 0.568 10 R N 1.398 122.008 120.500 0.182 0.000 2.546 10 R HA 0.708 5.048 4.340 0.000 0.000 0.266 10 R C -0.692 175.641 176.300 0.056 0.000 1.086 10 R CA -0.576 55.567 56.100 0.072 0.000 1.160 10 R CB 1.574 31.894 30.300 0.032 0.000 1.138 10 R HN 0.537 nan 8.270 nan 0.000 0.567 11 V N -1.219 118.691 119.914 -0.007 0.000 3.182 11 V HA 0.424 4.544 4.120 0.000 0.000 0.308 11 V C -1.043 175.037 176.094 -0.023 0.000 1.240 11 V CA -1.290 60.993 62.300 -0.027 0.000 1.063 11 V CB 1.552 33.300 31.823 -0.125 0.000 1.076 11 V HN 0.539 nan 8.190 nan 0.000 0.446 12 K N 2.915 123.299 120.400 -0.026 0.000 2.336 12 K HA 0.160 4.480 4.320 0.000 0.000 0.290 12 K C 0.565 177.209 176.600 0.073 0.000 1.067 12 K CA 0.168 56.472 56.287 0.028 0.000 0.962 12 K CB -0.074 32.449 32.500 0.037 0.000 1.008 12 K HN 0.871 nan 8.250 nan 0.000 0.467 13 E N 4.466 124.702 120.200 0.059 0.000 2.442 13 E HA -0.129 4.221 4.350 0.000 0.000 0.262 13 E C -0.571 176.089 176.600 0.101 0.000 1.004 13 E CA 0.020 56.453 56.400 0.055 0.000 0.928 13 E CB 0.109 29.835 29.700 0.043 0.000 0.937 13 E HN 0.664 nan 8.360 nan 0.000 0.446 14 N N 0.879 119.627 118.700 0.080 0.000 2.716 14 N HA -0.261 4.479 4.740 0.000 0.000 0.250 14 N C -0.495 175.109 175.510 0.155 0.000 1.033 14 N CA 0.793 53.895 53.050 0.087 0.000 0.727 14 N CB -2.033 36.491 38.487 0.061 0.000 0.950 14 N HN 0.553 nan 8.380 nan 0.000 0.541 15 F N 1.927 121.916 119.950 0.064 0.000 2.593 15 F HA 0.015 4.543 4.527 0.000 0.000 0.393 15 F C 0.794 176.695 175.800 0.169 0.000 1.037 15 F CA -0.338 57.744 58.000 0.137 0.000 1.195 15 F CB 0.329 39.379 39.000 0.083 0.000 1.034 15 F HN 0.149 nan 8.300 nan 0.000 0.552 16 D N 6.114 126.150 120.400 -0.606 0.000 2.392 16 D HA 0.205 4.845 4.640 0.000 0.000 0.228 16 D C 0.609 176.391 176.300 -0.864 0.000 1.074 16 D CA -0.546 53.069 54.000 -0.641 0.000 0.838 16 D CB 1.009 41.572 40.800 -0.394 0.000 1.067 16 D HN 0.547 nan 8.370 nan 0.000 0.511 17 K N 2.862 122.894 120.400 -0.613 0.000 2.001 17 K HA -0.205 4.115 4.320 0.000 0.000 0.214 17 K C 1.959 178.543 176.600 -0.027 0.000 1.050 17 K CA 1.399 57.551 56.287 -0.225 0.000 0.934 17 K CB -0.508 32.007 32.500 0.025 0.000 0.718 17 K HN 0.534 nan 8.250 nan 0.000 0.443 18 A N 2.141 124.918 122.820 -0.072 0.000 1.870 18 A HA -0.269 4.051 4.320 0.000 0.000 0.219 18 A C 2.235 179.788 177.584 -0.052 0.000 1.224 18 A CA 2.114 54.124 52.037 -0.046 0.000 0.650 18 A CB -0.792 18.154 19.000 -0.089 0.000 0.836 18 A HN 0.301 nan 8.150 nan 0.000 0.454 19 R N -2.419 117.972 120.500 -0.181 0.000 2.139 19 R HA -0.177 4.164 4.340 0.000 0.000 0.243 19 R C 1.974 178.339 176.300 0.108 0.000 1.145 19 R CA 1.698 57.653 56.100 -0.242 0.000 0.976 19 R CB -0.442 29.344 30.300 -0.857 0.000 0.866 19 R HN 0.615 nan 8.270 nan 0.000 0.449 20 F N 1.658 121.687 119.950 0.132 0.000 2.163 20 F HA -0.051 4.477 4.527 0.000 0.000 0.297 20 F C 0.919 176.886 175.800 0.279 0.000 1.094 20 F CA 0.530 58.737 58.000 0.345 0.000 1.290 20 F CB -0.194 38.980 39.000 0.291 0.000 1.017 20 F HN -0.184 nan 8.300 nan 0.000 0.483 21 S N 0.516 116.334 115.700 0.197 0.000 2.525 21 S HA 0.339 4.809 4.470 0.000 0.000 0.282 21 S C 0.403 174.970 174.600 -0.056 0.000 1.324 21 S CA 0.497 58.770 58.200 0.122 0.000 1.025 21 S CB -0.588 62.667 63.200 0.093 0.000 0.820 21 S HN 0.953 nan 8.310 nan 0.000 0.514 22 G N 0.668 109.443 108.800 -0.041 0.000 2.384 22 G HA2 0.080 4.040 3.960 0.000 0.000 0.668 22 G HA3 0.080 4.040 3.960 0.000 0.000 0.668 22 G C -0.716 174.023 174.900 -0.268 0.000 1.280 22 G CA -0.651 44.329 45.100 -0.199 0.000 0.992 22 G HN 0.863 nan 8.290 nan 0.000 0.512 23 T N 0.557 114.887 114.554 -0.373 0.000 2.832 23 T HA 0.529 4.880 4.350 0.000 0.000 0.296 23 T C -0.699 173.614 174.700 -0.646 0.000 0.968 23 T CA 0.684 62.545 62.100 -0.399 0.000 1.107 23 T CB 0.537 69.216 68.868 -0.315 0.000 0.916 23 T HN 0.495 nan 8.240 nan 0.000 0.517 24 W N 1.929 123.004 121.300 -0.375 0.000 2.883 24 W HA 0.506 5.166 4.660 0.001 0.000 0.335 24 W C -1.234 175.097 176.519 -0.314 0.000 1.083 24 W CA -1.061 56.099 57.345 -0.308 0.000 1.233 24 W CB 1.299 30.428 29.460 -0.553 0.000 1.412 24 W HN 0.580 nan 8.180 nan 0.000 0.490 25 Y N 2.016 122.542 120.300 0.376 0.000 2.331 25 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 25 Y C 0.575 176.841 175.900 0.611 0.000 0.992 25 Y CA -1.237 57.066 58.100 0.339 0.000 1.121 25 Y CB 1.400 39.867 38.460 0.012 0.000 1.184 25 Y HN 0.468 nan 8.280 nan 0.000 0.469 26 A N 5.315 128.621 122.820 0.811 0.000 2.395 26 A HA 0.281 4.601 4.320 0.000 0.000 0.286 26 A C 0.765 178.675 177.584 0.543 0.000 1.193 26 A CA -0.408 51.996 52.037 0.612 0.000 0.852 26 A CB 0.069 19.361 19.000 0.486 0.000 1.118 26 A HN 0.882 nan 8.150 nan 0.000 0.524 27 M N 1.690 121.500 119.600 0.351 0.000 2.447 27 M HA 0.242 4.722 4.480 0.000 0.000 0.266 27 M C 0.839 177.248 176.300 0.182 0.000 1.120 27 M CA 1.092 56.556 55.300 0.272 0.000 1.166 27 M CB -0.997 31.717 32.600 0.191 0.000 1.349 27 M HN 0.736 nan 8.290 nan 0.000 0.463 28 A N 0.796 123.698 122.820 0.137 0.000 2.486 28 A HA 0.699 5.020 4.320 0.000 0.000 0.300 28 A C -0.861 176.825 177.584 0.170 0.000 1.048 28 A CA -0.680 51.441 52.037 0.139 0.000 0.696 28 A CB 2.376 21.429 19.000 0.088 0.000 1.278 28 A HN 0.183 nan 8.150 nan 0.000 0.405 29 K N 0.775 121.241 120.400 0.109 0.000 2.426 29 K HA 0.526 4.846 4.320 0.000 0.000 0.251 29 K C -1.410 175.054 176.600 -0.227 0.000 0.941 29 K CA -0.792 55.402 56.287 -0.155 0.000 0.808 29 K CB 1.717 34.085 32.500 -0.221 0.000 1.265 29 K HN 0.473 nan 8.250 nan 0.000 0.432 30 K N 3.796 123.881 120.400 -0.526 0.000 2.527 30 K HA 0.195 4.516 4.320 0.000 0.000 0.240 30 K C -1.144 175.223 176.600 -0.389 0.000 0.989 30 K CA -0.480 55.437 56.287 -0.616 0.000 0.985 30 K CB 0.317 32.119 32.500 -1.163 0.000 1.221 30 K HN 0.534 nan 8.250 nan 0.000 0.458 31 D N 5.576 125.817 120.400 -0.265 0.000 2.423 31 D HA 0.135 4.775 4.640 0.000 0.000 0.238 31 D C -2.005 174.220 176.300 -0.125 0.000 1.142 31 D CA -0.711 53.177 54.000 -0.188 0.000 0.884 31 D CB 0.776 41.496 40.800 -0.133 0.000 1.199 31 D HN 0.393 nan 8.370 nan 0.000 0.438 32 P HA 0.239 nan 4.420 nan 0.000 0.307 32 P C -0.572 176.701 177.300 -0.044 0.000 1.307 32 P CA -0.720 62.354 63.100 -0.042 0.000 0.814 32 P CB 1.184 32.877 31.700 -0.012 0.000 1.311 33 E N -0.528 119.657 120.200 -0.024 0.000 2.415 33 E HA 0.323 4.674 4.350 0.000 0.000 0.263 33 E C 0.320 176.910 176.600 -0.016 0.000 0.995 33 E CA 0.545 56.935 56.400 -0.018 0.000 0.915 33 E CB -0.429 29.265 29.700 -0.009 0.000 0.951 33 E HN 0.788 nan 8.360 nan 0.000 0.449 34 G N 4.084 112.880 108.800 -0.008 0.000 2.473 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.289 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.289 34 G C -0.006 174.905 174.900 0.018 0.000 1.084 34 G CA 0.291 45.396 45.100 0.009 0.000 1.215 34 G HN 0.582 nan 8.290 nan 0.000 0.527 35 L N 0.455 121.685 121.223 0.011 0.000 2.514 35 L HA 0.790 5.130 4.340 0.000 0.000 0.280 35 L C -0.014 176.922 176.870 0.110 0.000 1.223 35 L CA -0.465 54.385 54.840 0.016 0.000 0.864 35 L CB 0.571 42.613 42.059 -0.028 0.000 1.118 35 L HN 0.374 nan 8.230 nan 0.000 0.494 36 F N 5.124 125.023 119.950 -0.085 0.000 2.599 36 F HA 0.609 5.136 4.527 0.000 0.000 0.311 36 F C -0.810 174.954 175.800 -0.060 0.000 1.076 36 F CA -0.872 57.089 58.000 -0.065 0.000 0.937 36 F CB 1.241 40.205 39.000 -0.060 0.000 1.282 36 F HN 0.538 nan 8.300 nan 0.000 0.460 37 L N 4.890 125.753 121.223 -0.601 0.000 2.895 37 L HA -0.224 4.116 4.340 0.000 0.000 0.661 37 L C 0.205 176.979 176.870 -0.159 0.000 1.020 37 L CA 0.242 54.879 54.840 -0.339 0.000 1.342 37 L CB -0.566 41.445 42.059 -0.080 0.000 1.851 37 L HN 0.895 nan 8.230 nan 0.000 0.881 38 Q N 2.341 122.022 119.800 -0.198 0.000 2.013 38 Q HA 0.023 4.363 4.340 0.000 0.000 0.195 38 Q C 0.126 176.065 176.000 -0.102 0.000 0.974 38 Q CA 2.360 58.078 55.803 -0.142 0.000 0.826 38 Q CB 0.424 29.057 28.738 -0.174 0.000 0.895 38 Q HN 0.850 nan 8.270 nan 0.000 0.448 39 D N -2.966 117.358 120.400 -0.127 0.000 2.671 39 D HA 0.273 4.913 4.640 0.000 0.000 0.273 39 D C -1.107 175.086 176.300 -0.177 0.000 1.264 39 D CA -0.635 53.283 54.000 -0.137 0.000 0.788 39 D CB 0.047 40.774 40.800 -0.122 0.000 1.324 39 D HN 0.096 nan 8.370 nan 0.000 0.424 40 N N -0.623 117.864 118.700 -0.356 0.000 2.783 40 N HA -0.135 4.606 4.740 0.000 0.000 0.247 40 N C -0.909 174.567 175.510 -0.057 0.000 1.089 40 N CA 0.381 53.264 53.050 -0.277 0.000 0.690 40 N CB -0.907 37.569 38.487 -0.019 0.000 0.991 40 N HN 0.535 nan 8.380 nan 0.000 0.552 41 I N 1.181 121.724 120.570 -0.044 0.000 2.304 41 I HA 0.239 4.409 4.170 0.000 0.000 0.291 41 I C 0.484 176.766 176.117 0.275 0.000 1.018 41 I CA -0.480 60.887 61.300 0.110 0.000 1.260 41 I CB 1.327 39.411 38.000 0.140 0.000 1.390 41 I HN -0.237 nan 8.210 nan 0.000 0.475 42 V N 5.968 125.968 119.914 0.144 0.000 2.540 42 V HA 0.728 4.848 4.120 0.000 0.000 0.302 42 V C 0.065 176.115 176.094 -0.073 0.000 1.035 42 V CA -0.526 61.787 62.300 0.021 0.000 0.873 42 V CB 1.766 33.545 31.823 -0.074 0.000 0.992 42 V HN 0.814 nan 8.190 nan 0.000 0.428 43 A N 3.336 126.076 122.820 -0.133 0.000 2.365 43 A HA 0.834 5.155 4.320 0.000 0.000 0.318 43 A C -0.593 176.913 177.584 -0.129 0.000 1.091 43 A CA -0.541 51.404 52.037 -0.154 0.000 0.763 43 A CB 1.555 20.433 19.000 -0.204 0.000 1.248 43 A HN 0.684 nan 8.150 nan 0.000 0.442 44 E N 2.174 122.290 120.200 -0.139 0.000 2.207 44 E HA 0.375 4.725 4.350 0.000 0.000 0.250 44 E C -1.713 174.839 176.600 -0.080 0.000 0.890 44 E CA -0.137 56.213 56.400 -0.085 0.000 0.749 44 E CB 0.761 30.401 29.700 -0.100 0.000 1.193 44 E HN 0.524 nan 8.360 nan 0.000 0.423 45 F N 1.236 121.173 119.950 -0.022 0.000 2.385 45 F HA 0.301 4.828 4.527 0.000 0.000 0.336 45 F C 0.707 176.536 175.800 0.050 0.000 1.100 45 F CA 0.313 58.346 58.000 0.056 0.000 1.116 45 F CB 1.320 40.398 39.000 0.130 0.000 1.166 45 F HN 0.219 nan 8.300 nan 0.000 0.511 46 S N 1.119 116.988 115.700 0.282 0.000 2.672 46 S HA 0.745 5.215 4.470 0.000 0.000 0.271 46 S C -1.558 173.167 174.600 0.208 0.000 1.171 46 S CA -0.898 57.417 58.200 0.191 0.000 0.817 46 S CB 2.044 65.302 63.200 0.097 0.000 1.150 46 S HN 0.519 nan 8.310 nan 0.000 0.478 47 V N 1.816 121.820 119.914 0.150 0.000 2.852 47 V HA 0.506 4.627 4.120 0.000 0.000 0.300 47 V C -1.922 174.231 176.094 0.098 0.000 1.205 47 V CA -0.734 61.651 62.300 0.143 0.000 0.940 47 V CB 1.858 33.775 31.823 0.156 0.000 1.047 47 V HN 1.128 nan 8.190 nan 0.000 0.429 48 D N 4.237 124.693 120.400 0.093 0.000 2.432 48 D HA 0.294 4.935 4.640 0.000 0.000 0.258 48 D C -0.102 176.236 176.300 0.063 0.000 1.146 48 D CA -0.481 53.560 54.000 0.069 0.000 1.015 48 D CB 0.855 41.695 40.800 0.067 0.000 1.107 48 D HN 0.440 nan 8.370 nan 0.000 0.529 49 E N -0.267 119.962 120.200 0.048 0.000 1.985 49 E HA 0.137 4.487 4.350 0.000 0.000 0.268 49 E C -0.367 176.260 176.600 0.045 0.000 1.219 49 E CA 0.243 56.667 56.400 0.041 0.000 0.942 49 E CB -0.075 29.643 29.700 0.029 0.000 1.045 49 E HN 0.685 nan 8.360 nan 0.000 0.413 50 T N -0.267 114.319 114.554 0.053 0.000 3.694 50 T HA 0.131 4.482 4.350 0.000 0.000 0.309 50 T C 0.851 175.589 174.700 0.065 0.000 0.869 50 T CA -0.101 62.032 62.100 0.056 0.000 1.060 50 T CB -0.088 68.820 68.868 0.067 0.000 1.119 50 T HN 0.414 nan 8.240 nan 0.000 0.576 51 G N 2.014 110.862 108.800 0.081 0.000 2.618 51 G HA2 0.081 4.042 3.960 0.000 0.000 0.180 51 G HA3 0.081 4.042 3.960 0.000 0.000 0.180 51 G C -0.423 174.562 174.900 0.143 0.000 1.092 51 G CA -0.004 45.155 45.100 0.098 0.000 0.856 51 G HN 0.943 nan 8.290 nan 0.000 0.496 52 Q N 0.247 120.137 119.800 0.149 0.000 2.320 52 Q HA 0.766 5.106 4.340 0.000 0.000 0.268 52 Q C 0.291 176.421 176.000 0.217 0.000 1.023 52 Q CA -1.029 54.888 55.803 0.190 0.000 0.744 52 Q CB 1.258 30.091 28.738 0.158 0.000 1.246 52 Q HN 0.387 nan 8.270 nan 0.000 0.462 53 M N 2.804 122.580 119.600 0.294 0.000 2.228 53 M HA 0.454 4.934 4.480 0.000 0.000 0.326 53 M C -0.643 175.876 176.300 0.365 0.000 1.122 53 M CA 0.251 55.743 55.300 0.320 0.000 1.161 53 M CB 1.031 33.800 32.600 0.281 0.000 1.437 53 M HN 1.058 nan 8.290 nan 0.000 0.465 54 S N 1.742 117.651 115.700 0.348 0.000 2.636 54 S HA 0.949 5.419 4.470 0.000 0.000 0.266 54 S C -1.541 173.098 174.600 0.065 0.000 1.147 54 S CA -0.377 57.938 58.200 0.193 0.000 0.815 54 S CB 1.509 64.748 63.200 0.064 0.000 1.119 54 S HN 1.243 nan 8.310 nan 0.000 0.470 55 A N 0.321 123.047 122.820 -0.157 0.000 2.549 55 A HA 0.832 5.152 4.320 0.000 0.000 0.291 55 A C -0.372 177.012 177.584 -0.332 0.000 1.034 55 A CA -0.111 51.736 52.037 -0.317 0.000 0.655 55 A CB 0.483 19.008 19.000 -0.793 0.000 1.299 55 A HN 2.260 nan 8.150 nan 0.000 0.427 56 T N -1.230 113.149 114.554 -0.292 0.000 2.916 56 T HA 1.011 5.361 4.350 0.000 0.000 0.292 56 T C -0.158 174.406 174.700 -0.228 0.000 1.064 56 T CA 0.183 62.135 62.100 -0.246 0.000 1.011 56 T CB 1.707 70.473 68.868 -0.170 0.000 1.152 56 T HN 2.510 nan 8.240 nan 0.000 0.510 57 A N 1.049 123.762 122.820 -0.178 0.000 2.583 57 A HA 0.938 5.258 4.320 0.000 0.000 0.289 57 A C -1.141 176.388 177.584 -0.092 0.000 1.151 57 A CA -0.936 51.020 52.037 -0.135 0.000 0.695 57 A CB 1.740 20.661 19.000 -0.132 0.000 1.290 57 A HN 1.158 nan 8.150 nan 0.000 0.419 58 K N 0.136 120.497 120.400 -0.065 0.000 2.592 58 K HA 0.551 4.871 4.320 0.000 0.000 0.259 58 K C -0.930 175.646 176.600 -0.039 0.000 0.937 58 K CA 0.262 56.518 56.287 -0.051 0.000 0.874 58 K CB 1.417 33.898 32.500 -0.032 0.000 1.339 58 K HN 2.180 nan 8.250 nan 0.000 0.425 59 G N 2.501 111.255 108.800 -0.077 0.000 2.451 59 G HA2 0.297 4.257 3.960 0.000 0.000 0.292 59 G HA3 0.297 4.257 3.960 0.000 0.000 0.292 59 G C -1.707 173.088 174.900 -0.176 0.000 1.427 59 G CA -1.043 44.003 45.100 -0.090 0.000 0.792 59 G HN 0.591 nan 8.290 nan 0.000 0.498 60 R N -1.074 119.302 120.500 -0.207 0.000 2.734 60 R HA 0.521 4.861 4.340 0.000 0.000 0.266 60 R C -0.505 175.570 176.300 -0.376 0.000 1.044 60 R CA 0.111 56.007 56.100 -0.340 0.000 1.128 60 R CB 0.688 30.756 30.300 -0.386 0.000 1.010 60 R HN 0.349 nan 8.270 nan 0.000 0.461 61 V N 3.202 122.860 119.914 -0.428 0.000 2.888 61 V HA 0.361 4.481 4.120 0.000 0.000 0.309 61 V C -0.636 175.244 176.094 -0.357 0.000 1.114 61 V CA -0.879 61.154 62.300 -0.445 0.000 0.940 61 V CB 1.936 33.418 31.823 -0.569 0.000 1.021 61 V HN 0.719 nan 8.190 nan 0.000 0.426 62 R N 3.618 123.970 120.500 -0.246 0.000 2.332 62 R HA 0.595 4.935 4.340 0.000 0.000 0.306 62 R C -0.557 175.696 176.300 -0.078 0.000 1.117 62 R CA -0.446 55.555 56.100 -0.166 0.000 1.108 62 R CB 0.368 30.605 30.300 -0.106 0.000 1.126 62 R HN 0.726 nan 8.270 nan 0.000 0.548 63 L N 3.225 124.388 121.223 -0.101 0.000 2.425 63 L HA 0.172 4.512 4.340 0.000 0.000 0.225 63 L C 0.955 177.933 176.870 0.181 0.000 1.222 63 L CA -0.613 54.281 54.840 0.091 0.000 0.832 63 L CB 0.012 42.177 42.059 0.175 0.000 1.238 63 L HN 0.442 nan 8.230 nan 0.000 0.533 64 L N 0.537 121.903 121.223 0.238 0.000 2.456 64 L HA 0.119 4.459 4.340 0.000 0.000 0.272 64 L C 0.717 177.684 176.870 0.162 0.000 1.189 64 L CA 0.253 55.192 54.840 0.165 0.000 0.846 64 L CB 0.058 42.191 42.059 0.122 0.000 1.111 64 L HN 1.012 nan 8.230 nan 0.000 0.475 65 N N 1.440 120.203 118.700 0.105 0.000 2.753 65 N HA -0.297 4.443 4.740 0.000 0.000 0.251 65 N C -0.690 174.882 175.510 0.103 0.000 1.097 65 N CA 1.188 54.288 53.050 0.084 0.000 0.786 65 N CB -1.289 37.234 38.487 0.059 0.000 1.137 65 N HN 1.044 nan 8.380 nan 0.000 0.566 66 N N -1.158 117.617 118.700 0.126 0.000 2.709 66 N HA -0.134 4.607 4.740 0.000 0.000 0.271 66 N C -1.807 173.858 175.510 0.259 0.000 1.552 66 N CA 1.274 54.401 53.050 0.128 0.000 1.241 66 N CB -1.277 37.260 38.487 0.083 0.000 0.840 66 N HN 0.627 nan 8.380 nan 0.000 0.480 67 W N 3.988 125.286 121.300 -0.004 0.000 3.493 67 W HA 0.157 4.817 4.660 0.000 0.000 0.284 67 W C -2.129 174.383 176.519 -0.011 0.000 1.152 67 W CA -0.370 56.977 57.345 0.003 0.000 1.272 67 W CB 0.687 30.153 29.460 0.010 0.000 0.871 67 W HN 0.316 nan 8.180 nan 0.000 0.328 68 D N 5.300 125.535 120.400 -0.275 0.000 2.344 68 D HA 0.371 5.011 4.640 0.000 0.000 0.239 68 D C 0.419 176.358 176.300 -0.602 0.000 1.064 68 D CA -0.009 53.709 54.000 -0.470 0.000 0.829 68 D CB 2.819 43.390 40.800 -0.383 0.000 1.129 68 D HN 0.265 nan 8.370 nan 0.000 0.506 69 V N -0.581 118.934 119.914 -0.666 0.000 3.177 69 V HA 0.588 4.708 4.120 0.000 0.000 0.319 69 V C -0.648 175.251 176.094 -0.326 0.000 1.125 69 V CA -0.605 61.407 62.300 -0.481 0.000 1.029 69 V CB 2.133 33.674 31.823 -0.470 0.000 1.119 69 V HN 0.610 nan 8.190 nan 0.000 0.452 70 c N 3.213 121.730 118.600 -0.138 0.000 2.258 70 c HA 0.854 5.425 4.570 0.000 0.000 0.321 70 c C 0.852 174.900 174.090 -0.070 0.000 1.168 70 c CA -0.058 56.234 56.329 -0.062 0.000 1.531 70 c CB -0.841 41.731 42.510 0.104 0.000 2.095 70 c HN 1.234 nan 8.230 nan 0.000 0.449 71 A N 3.440 126.180 122.820 -0.133 0.000 2.296 71 A HA 0.633 4.953 4.320 0.000 0.000 0.264 71 A C -0.252 177.288 177.584 -0.073 0.000 1.097 71 A CA 0.093 52.061 52.037 -0.114 0.000 0.811 71 A CB 0.356 19.236 19.000 -0.200 0.000 1.072 71 A HN 0.768 nan 8.150 nan 0.000 0.495 72 D N 0.720 121.088 120.400 -0.054 0.000 2.616 72 D HA 0.386 5.027 4.640 0.000 0.000 0.238 72 D C -0.707 175.553 176.300 -0.066 0.000 1.354 72 D CA -0.136 53.832 54.000 -0.053 0.000 0.970 72 D CB 1.156 41.934 40.800 -0.038 0.000 1.369 72 D HN 0.473 nan 8.370 nan 0.000 0.585 73 M N 0.706 120.253 119.600 -0.089 0.000 2.706 73 M HA 0.651 5.131 4.480 0.000 0.000 0.304 73 M C -0.171 175.964 176.300 -0.276 0.000 1.217 73 M CA -1.167 54.049 55.300 -0.140 0.000 0.922 73 M CB 1.648 34.220 32.600 -0.047 0.000 1.637 73 M HN -0.067 nan 8.290 nan 0.000 0.492 74 V N 0.022 119.649 119.914 -0.479 0.000 2.623 74 V HA 0.809 4.929 4.120 0.000 0.000 0.304 74 V C -0.029 175.486 176.094 -0.964 0.000 1.054 74 V CA -0.674 61.177 62.300 -0.748 0.000 0.882 74 V CB 1.544 32.743 31.823 -1.040 0.000 1.002 74 V HN 1.081 nan 8.190 nan 0.000 0.424 75 G N 1.599 109.958 108.800 -0.736 0.000 2.569 75 G HA2 0.815 4.775 3.960 0.000 0.000 0.300 75 G HA3 0.815 4.775 3.960 0.000 0.000 0.300 75 G C -0.576 173.897 174.900 -0.712 0.000 1.269 75 G CA -0.399 44.253 45.100 -0.747 0.000 0.959 75 G HN 0.964 nan 8.290 nan 0.000 0.478 76 T N -1.414 112.736 114.554 -0.673 0.000 3.186 76 T HA 0.472 4.822 4.350 0.000 0.000 0.320 76 T C -0.944 173.555 174.700 -0.336 0.000 0.955 76 T CA -0.658 61.247 62.100 -0.325 0.000 1.030 76 T CB 0.038 68.933 68.868 0.045 0.000 1.013 76 T HN 0.279 nan 8.240 nan 0.000 0.454 77 F N 2.321 122.308 119.950 0.061 0.000 2.494 77 F HA 0.357 4.884 4.527 0.000 0.000 0.369 77 F C 1.292 177.249 175.800 0.262 0.000 1.098 77 F CA -0.361 57.722 58.000 0.139 0.000 1.154 77 F CB 0.466 39.453 39.000 -0.021 0.000 1.103 77 F HN 0.457 nan 8.300 nan 0.000 0.549 78 T N 3.873 118.673 114.554 0.411 0.000 2.738 78 T HA 0.162 4.512 4.350 0.000 0.000 0.298 78 T C -0.057 174.846 174.700 0.337 0.000 0.962 78 T CA -0.749 61.540 62.100 0.316 0.000 0.972 78 T CB 0.149 69.145 68.868 0.213 0.000 0.928 78 T HN 0.459 nan 8.240 nan 0.000 0.474 79 D N 2.243 122.805 120.400 0.270 0.000 2.278 79 D HA 0.283 4.923 4.640 0.000 0.000 0.234 79 D C 1.047 177.360 176.300 0.020 0.000 1.344 79 D CA 0.838 54.888 54.000 0.082 0.000 0.892 79 D CB 0.477 41.306 40.800 0.048 0.000 1.204 79 D HN 0.660 nan 8.370 nan 0.000 0.489 80 T N -3.522 110.977 114.554 -0.092 0.000 2.711 80 T HA 0.324 4.675 4.350 0.000 0.000 0.302 80 T C 0.090 174.729 174.700 -0.102 0.000 1.373 80 T CA -0.840 61.217 62.100 -0.072 0.000 1.000 80 T CB 0.785 69.618 68.868 -0.059 0.000 1.483 80 T HN 0.167 nan 8.240 nan 0.000 0.499 81 E N 0.562 120.716 120.200 -0.077 0.000 2.265 81 E HA 0.098 4.448 4.350 0.000 0.000 0.196 81 E C 0.298 176.829 176.600 -0.115 0.000 0.996 81 E CA 1.041 57.394 56.400 -0.078 0.000 0.832 81 E CB -0.276 29.391 29.700 -0.056 0.000 0.756 81 E HN 0.739 nan 8.360 nan 0.000 0.491 82 D N -0.198 120.099 120.400 -0.171 0.000 2.308 82 D HA 0.138 4.778 4.640 0.000 0.000 0.242 82 D C -1.891 174.240 176.300 -0.281 0.000 1.059 82 D CA -2.925 50.953 54.000 -0.205 0.000 0.830 82 D CB 1.633 42.298 40.800 -0.225 0.000 1.161 82 D HN -0.311 nan 8.370 nan 0.000 0.494 83 P HA -0.171 nan 4.420 nan 0.000 0.218 83 P C 0.700 177.895 177.300 -0.176 0.000 1.150 83 P CA 1.537 64.549 63.100 -0.146 0.000 0.841 83 P CB 0.123 31.823 31.700 -0.001 0.000 0.784 84 A N -1.564 121.131 122.820 -0.208 0.000 2.308 84 A HA 0.092 4.413 4.320 0.000 0.000 0.217 84 A C 0.705 178.138 177.584 -0.252 0.000 1.216 84 A CA 0.065 51.983 52.037 -0.199 0.000 0.864 84 A CB -0.256 18.651 19.000 -0.155 0.000 0.902 84 A HN 0.161 nan 8.150 nan 0.000 0.499 85 K N 0.282 120.398 120.400 -0.473 0.000 2.307 85 K HA 0.634 4.955 4.320 0.000 0.000 0.263 85 K C -1.686 174.783 176.600 -0.218 0.000 0.973 85 K CA -0.301 55.798 56.287 -0.313 0.000 0.846 85 K CB 1.410 33.536 32.500 -0.624 0.000 1.100 85 K HN 0.137 nan 8.250 nan 0.000 0.438 86 F N 0.796 120.897 119.950 0.253 0.000 2.593 86 F HA 0.436 4.963 4.527 0.000 0.000 0.320 86 F C 0.028 176.054 175.800 0.376 0.000 1.060 86 F CA -1.251 56.925 58.000 0.294 0.000 0.940 86 F CB 1.501 40.696 39.000 0.325 0.000 1.268 86 F HN 0.172 nan 8.300 nan 0.000 0.475 87 K N 2.052 122.761 120.400 0.514 0.000 2.263 87 K HA 0.450 4.771 4.320 0.000 0.000 0.272 87 K C -0.756 176.075 176.600 0.385 0.000 1.033 87 K CA -0.358 56.160 56.287 0.385 0.000 0.884 87 K CB 1.220 33.873 32.500 0.256 0.000 1.107 87 K HN 0.636 nan 8.250 nan 0.000 0.460 88 M N 4.366 124.179 119.600 0.354 0.000 2.101 88 M HA 0.229 4.710 4.480 0.000 0.000 0.340 88 M C -1.080 175.298 176.300 0.130 0.000 1.057 88 M CA -0.608 54.760 55.300 0.113 0.000 0.984 88 M CB 0.682 33.341 32.600 0.098 0.000 1.560 88 M HN 0.388 nan 8.290 nan 0.000 0.435 89 K N 6.032 126.465 120.400 0.054 0.000 2.263 89 K HA 0.360 4.680 4.320 0.000 0.000 0.272 89 K C -1.842 174.868 176.600 0.183 0.000 1.033 89 K CA -0.453 55.940 56.287 0.177 0.000 0.884 89 K CB 0.720 33.340 32.500 0.200 0.000 1.107 89 K HN 0.638 nan 8.250 nan 0.000 0.460 90 Y N 2.057 122.385 120.300 0.046 0.000 2.633 90 Y HA 0.824 5.374 4.550 0.000 0.000 0.339 90 Y C -1.412 174.610 175.900 0.202 0.000 1.045 90 Y CA -1.397 56.626 58.100 -0.128 0.000 1.098 90 Y CB 0.953 39.290 38.460 -0.206 0.000 1.296 90 Y HN 0.714 nan 8.280 nan 0.000 0.494 91 W N -0.040 121.185 121.300 -0.125 0.000 3.189 91 W HA 0.711 5.371 4.660 0.000 0.000 0.314 91 W C -1.133 175.357 176.519 -0.049 0.000 1.204 91 W CA -1.505 55.728 57.345 -0.187 0.000 1.171 91 W CB 0.580 29.927 29.460 -0.189 0.000 1.394 91 W HN 0.872 nan 8.180 nan 0.000 0.568 92 G N 0.390 109.245 108.800 0.092 0.000 2.531 92 G HA2 0.475 4.435 3.960 0.000 0.000 0.313 92 G HA3 0.475 4.435 3.960 0.000 0.000 0.313 92 G C 0.473 175.440 174.900 0.111 0.000 1.238 92 G CA -0.339 44.770 45.100 0.014 0.000 0.994 92 G HN 1.491 nan 8.290 nan 0.000 0.493 93 V N -1.717 118.215 119.914 0.031 0.000 2.323 93 V HA 0.277 4.397 4.120 0.000 0.000 0.244 93 V C 1.651 177.761 176.094 0.027 0.000 1.041 93 V CA 1.556 63.897 62.300 0.068 0.000 1.025 93 V CB -1.075 30.768 31.823 0.034 0.000 0.656 93 V HN 0.970 nan 8.190 nan 0.000 0.451 94 A N 1.563 124.327 122.820 -0.094 0.000 2.438 94 A HA 0.459 4.779 4.320 0.000 0.000 0.280 94 A C 1.630 179.080 177.584 -0.224 0.000 1.160 94 A CA 0.476 52.398 52.037 -0.191 0.000 0.821 94 A CB 0.012 18.691 19.000 -0.535 0.000 1.101 94 A HN 0.996 nan 8.150 nan 0.000 0.515 95 S N 2.278 117.974 115.700 -0.007 0.000 2.461 95 S HA -0.279 4.192 4.470 0.000 0.000 0.246 95 S C 1.218 175.858 174.600 0.066 0.000 1.007 95 S CA 1.936 60.157 58.200 0.035 0.000 0.976 95 S CB -0.900 62.342 63.200 0.069 0.000 0.763 95 S HN 1.144 nan 8.310 nan 0.000 0.508 96 F N 0.869 120.868 119.950 0.081 0.000 2.473 96 F HA 0.473 5.000 4.527 0.000 0.000 0.294 96 F C 0.710 176.572 175.800 0.103 0.000 1.103 96 F CA -0.928 57.125 58.000 0.089 0.000 1.442 96 F CB -0.544 38.522 39.000 0.110 0.000 1.097 96 F HN 0.030 nan 8.300 nan 0.000 0.547 97 L N 1.811 122.726 121.223 -0.514 0.000 2.474 97 L HA 0.063 4.403 4.340 0.000 0.000 0.259 97 L C 0.851 177.662 176.870 -0.097 0.000 1.232 97 L CA -0.419 54.296 54.840 -0.209 0.000 0.821 97 L CB 0.187 42.142 42.059 -0.174 0.000 1.108 97 L HN 0.290 nan 8.230 nan 0.000 0.495 98 Q N 1.470 121.167 119.800 -0.171 0.000 2.361 98 Q HA 0.141 4.481 4.340 0.000 0.000 0.276 98 Q C -1.276 174.557 176.000 -0.279 0.000 1.022 98 Q CA 0.211 55.829 55.803 -0.309 0.000 0.898 98 Q CB 0.755 29.139 28.738 -0.590 0.000 1.246 98 Q HN 0.477 nan 8.270 nan 0.000 0.410 99 K N 1.731 121.936 120.400 -0.325 0.000 2.395 99 K HA 0.944 5.264 4.320 0.000 0.000 0.245 99 K C -0.596 175.559 176.600 -0.741 0.000 1.017 99 K CA -0.587 55.405 56.287 -0.492 0.000 0.852 99 K CB 2.153 34.515 32.500 -0.230 0.000 1.311 99 K HN 0.870 nan 8.250 nan 0.000 0.452 100 G N 0.207 108.414 108.800 -0.989 0.000 2.321 100 G HA2 0.281 4.241 3.960 0.000 0.000 0.296 100 G HA3 0.281 4.241 3.960 0.000 0.000 0.296 100 G C -1.968 172.811 174.900 -0.201 0.000 1.287 100 G CA -0.801 43.968 45.100 -0.552 0.000 0.846 100 G HN 0.518 nan 8.290 nan 0.000 0.508 101 N N 0.006 118.797 118.700 0.152 0.000 2.571 101 N HA 0.523 5.263 4.740 0.000 0.000 0.286 101 N C -2.147 173.522 175.510 0.264 0.000 1.138 101 N CA -0.437 52.745 53.050 0.219 0.000 0.859 101 N CB 1.907 40.468 38.487 0.123 0.000 1.414 101 N HN 0.386 nan 8.380 nan 0.000 0.529 102 D N 0.853 121.443 120.400 0.317 0.000 2.619 102 D HA 0.270 4.910 4.640 0.000 0.000 0.241 102 D C -1.033 175.409 176.300 0.237 0.000 1.087 102 D CA -0.297 53.855 54.000 0.253 0.000 0.851 102 D CB 1.452 42.426 40.800 0.290 0.000 1.474 102 D HN 0.352 nan 8.370 nan 0.000 0.478 103 D N 0.731 121.210 120.400 0.132 0.000 2.425 103 D HA 0.082 4.722 4.640 0.000 0.000 0.247 103 D C -0.362 176.019 176.300 0.135 0.000 1.147 103 D CA 0.548 54.643 54.000 0.159 0.000 0.879 103 D CB 0.380 41.152 40.800 -0.047 0.000 1.179 103 D HN 0.335 nan 8.370 nan 0.000 0.456 104 H N 1.967 121.224 119.070 0.311 0.000 2.727 104 H HA 0.355 4.912 4.556 0.000 0.000 0.330 104 H C -1.256 174.379 175.328 0.512 0.000 0.986 104 H CA -0.778 55.449 56.048 0.298 0.000 1.251 104 H CB 0.578 30.601 29.762 0.435 0.000 1.493 104 H HN 0.224 nan 8.280 nan 0.000 0.515 105 W N 5.778 127.060 121.300 -0.030 0.000 2.819 105 W HA 0.384 5.043 4.660 -0.000 0.000 0.337 105 W C -0.942 175.505 176.519 -0.120 0.000 1.077 105 W CA -1.195 56.178 57.345 0.047 0.000 1.226 105 W CB 1.201 30.711 29.460 0.083 0.000 1.419 105 W HN 0.445 nan 8.180 nan 0.000 0.502 106 I N 3.929 124.497 120.570 -0.002 0.000 2.287 106 I HA 0.056 4.226 4.170 0.000 0.000 0.290 106 I C 0.894 176.946 176.117 -0.108 0.000 1.069 106 I CA -0.425 60.710 61.300 -0.274 0.000 1.237 106 I CB 0.632 38.111 38.000 -0.869 0.000 1.418 106 I HN 0.185 nan 8.210 nan 0.000 0.481 107 V N 4.677 124.593 119.914 0.003 0.000 2.343 107 V HA -0.156 3.964 4.120 0.000 0.000 0.247 107 V C 0.615 176.706 176.094 -0.005 0.000 1.051 107 V CA 1.853 64.175 62.300 0.037 0.000 1.036 107 V CB -0.500 31.344 31.823 0.035 0.000 0.654 107 V HN 0.864 nan 8.190 nan 0.000 0.451 108 D N -2.743 117.645 120.400 -0.020 0.000 2.722 108 D HA 0.451 5.091 4.640 0.000 0.000 0.231 108 D C -0.923 175.337 176.300 -0.067 0.000 1.218 108 D CA 0.049 54.056 54.000 0.011 0.000 0.753 108 D CB 2.037 42.918 40.800 0.135 0.000 1.471 108 D HN 0.067 nan 8.370 nan 0.000 0.455 109 T N 0.455 114.848 114.554 -0.269 0.000 2.827 109 T HA 0.410 4.761 4.350 0.000 0.000 0.328 109 T C -1.347 172.919 174.700 -0.723 0.000 1.598 109 T CA -0.359 61.344 62.100 -0.662 0.000 1.043 109 T CB 1.153 69.740 68.868 -0.468 0.000 1.447 109 T HN 0.423 nan 8.240 nan 0.000 0.491 110 D N 0.740 120.683 120.400 -0.761 0.000 2.500 110 D HA 0.126 4.766 4.640 0.000 0.000 0.217 110 D C 0.693 177.033 176.300 0.065 0.000 1.159 110 D CA 0.007 53.847 54.000 -0.267 0.000 0.828 110 D CB -0.199 40.555 40.800 -0.077 0.000 1.039 110 D HN 0.655 nan 8.370 nan 0.000 0.512 111 Y N 0.444 120.799 120.300 0.091 0.000 3.299 111 Y HA -0.366 4.184 4.550 0.000 0.000 0.448 111 Y C 0.878 176.857 175.900 0.132 0.000 1.224 111 Y CA 1.886 60.122 58.100 0.225 0.000 2.431 111 Y CB -1.761 36.779 38.460 0.134 0.000 0.866 111 Y HN 0.268 nan 8.280 nan 0.000 0.499 112 D N -1.734 118.782 120.400 0.194 0.000 2.389 112 D HA 0.183 4.823 4.640 0.000 0.000 0.206 112 D C 1.470 177.791 176.300 0.036 0.000 1.055 112 D CA 1.209 55.238 54.000 0.050 0.000 0.856 112 D CB 0.216 41.047 40.800 0.051 0.000 0.957 112 D HN 0.440 nan 8.370 nan 0.000 0.509 113 T N -1.431 113.221 114.554 0.164 0.000 3.232 113 T HA 0.142 4.492 4.350 0.000 0.000 0.259 113 T C -0.496 174.489 174.700 0.475 0.000 0.987 113 T CA -0.024 62.224 62.100 0.246 0.000 1.096 113 T CB 0.322 69.368 68.868 0.297 0.000 1.131 113 T HN 0.295 nan 8.240 nan 0.000 0.445 114 Y N 0.426 120.967 120.300 0.402 0.000 2.638 114 Y HA 0.874 5.424 4.550 0.000 0.000 0.339 114 Y C -1.239 174.773 175.900 0.186 0.000 1.084 114 Y CA -2.040 56.278 58.100 0.364 0.000 1.068 114 Y CB 1.121 39.681 38.460 0.167 0.000 1.294 114 Y HN 0.172 nan 8.280 nan 0.000 0.480 115 A N 1.158 124.073 122.820 0.157 0.000 2.606 115 A HA 0.764 5.084 4.320 0.000 0.000 0.293 115 A C -1.893 175.797 177.584 0.178 0.000 1.082 115 A CA -0.257 51.741 52.037 -0.065 0.000 0.685 115 A CB 1.638 20.358 19.000 -0.466 0.000 1.284 115 A HN 1.986 nan 8.150 nan 0.000 0.408 116 V N 0.745 120.725 119.914 0.109 0.000 2.567 116 V HA 0.681 4.801 4.120 0.000 0.000 0.298 116 V C -0.938 175.191 176.094 0.058 0.000 1.047 116 V CA -0.381 61.976 62.300 0.095 0.000 0.880 116 V CB 1.440 33.305 31.823 0.070 0.000 1.009 116 V HN 1.123 nan 8.190 nan 0.000 0.429 117 Q N 4.884 124.742 119.800 0.097 0.000 2.257 117 Q HA 0.496 4.836 4.340 0.000 0.000 0.262 117 Q C -2.260 173.776 176.000 0.059 0.000 0.997 117 Q CA -0.546 55.280 55.803 0.038 0.000 0.873 117 Q CB 2.336 31.139 28.738 0.108 0.000 1.312 117 Q HN 0.963 nan 8.270 nan 0.000 0.450 118 Y N 0.520 120.687 120.300 -0.222 0.000 2.524 118 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 118 Y C -1.549 174.001 175.900 -0.583 0.000 1.005 118 Y CA -0.656 57.252 58.100 -0.319 0.000 1.025 118 Y CB 2.171 40.522 38.460 -0.183 0.000 1.275 118 Y HN 0.595 nan 8.280 nan 0.000 0.460 119 S N 4.549 119.315 115.700 -1.556 0.000 2.603 119 S HA 0.508 4.978 4.470 0.000 0.000 0.274 119 S C -2.038 171.693 174.600 -1.448 0.000 1.168 119 S CA -0.518 56.753 58.200 -1.547 0.000 0.963 119 S CB 0.610 62.873 63.200 -1.561 0.000 1.078 119 S HN 0.967 nan 8.310 nan 0.000 0.477 120 c N 6.979 124.921 118.600 -1.096 0.000 2.321 120 c HA 0.603 5.173 4.570 0.000 0.000 0.323 120 c C 1.322 175.215 174.090 -0.329 0.000 1.191 120 c CA -0.527 55.422 56.329 -0.633 0.000 1.455 120 c CB -0.134 42.077 42.510 -0.499 0.000 2.083 120 c HN 1.098 nan 8.230 nan 0.000 0.442 121 R N 2.514 122.910 120.500 -0.174 0.000 2.200 121 R HA 0.149 4.490 4.340 0.000 0.000 0.208 121 R C -0.387 175.890 176.300 -0.038 0.000 1.033 121 R CA 0.474 56.540 56.100 -0.056 0.000 1.000 121 R CB 0.150 30.462 30.300 0.020 0.000 0.906 121 R HN 0.558 nan 8.270 nan 0.000 0.462 122 L N 1.003 122.195 121.223 -0.052 0.000 2.596 122 L HA 0.319 4.659 4.340 0.000 0.000 0.265 122 L C -1.053 175.796 176.870 -0.035 0.000 0.962 122 L CA -0.253 54.569 54.840 -0.030 0.000 0.891 122 L CB 1.618 43.668 42.059 -0.014 0.000 1.248 122 L HN -0.127 nan 8.230 nan 0.000 0.410 123 L N 3.795 125.000 121.223 -0.031 0.000 2.436 123 L HA 0.386 4.726 4.340 0.000 0.000 0.265 123 L C 0.375 177.234 176.870 -0.019 0.000 1.168 123 L CA -0.441 54.381 54.840 -0.030 0.000 0.815 123 L CB 0.747 42.790 42.059 -0.027 0.000 1.109 123 L HN 0.669 nan 8.230 nan 0.000 0.462 124 N N 0.618 119.307 118.700 -0.018 0.000 2.458 124 N HA 0.162 4.902 4.740 0.000 0.000 0.271 124 N C 0.686 176.189 175.510 -0.011 0.000 1.210 124 N CA -0.623 52.420 53.050 -0.012 0.000 0.978 124 N CB 1.022 39.504 38.487 -0.009 0.000 1.206 124 N HN 0.366 nan 8.380 nan 0.000 0.536 125 L N 0.914 122.133 121.223 -0.007 0.000 2.456 125 L HA -0.088 4.252 4.340 0.000 0.000 0.224 125 L C 1.277 178.142 176.870 -0.008 0.000 1.148 125 L CA 1.411 56.247 54.840 -0.006 0.000 0.825 125 L CB -1.077 40.980 42.059 -0.004 0.000 0.937 125 L HN 0.612 nan 8.230 nan 0.000 0.450 126 D N -2.465 117.929 120.400 -0.010 0.000 2.369 126 D HA 0.157 4.797 4.640 0.000 0.000 0.211 126 D C 1.539 177.827 176.300 -0.020 0.000 1.077 126 D CA 0.750 54.743 54.000 -0.011 0.000 0.842 126 D CB 0.266 41.061 40.800 -0.007 0.000 0.947 126 D HN 0.198 nan 8.370 nan 0.000 0.509 127 G N 0.246 109.030 108.800 -0.027 0.000 2.213 127 G HA2 -0.261 3.700 3.960 0.000 0.000 0.236 127 G HA3 -0.261 3.700 3.960 0.000 0.000 0.236 127 G C 0.541 175.396 174.900 -0.075 0.000 0.991 127 G CA 0.419 45.491 45.100 -0.046 0.000 0.629 127 G HN 0.787 nan 8.290 nan 0.000 0.517 128 T N -1.858 112.665 114.554 -0.051 0.000 2.874 128 T HA 0.536 4.887 4.350 0.000 0.000 0.281 128 T C 0.856 175.538 174.700 -0.031 0.000 0.994 128 T CA -0.001 62.071 62.100 -0.047 0.000 1.015 128 T CB 1.852 70.719 68.868 -0.002 0.000 1.028 128 T HN 1.055 nan 8.240 nan 0.000 0.523 129 c N 1.364 119.965 118.600 0.002 0.000 2.536 129 c HA 0.691 5.261 4.570 0.000 0.000 0.396 129 c C 1.516 175.613 174.090 0.011 0.000 1.279 129 c CA 0.167 56.502 56.329 0.011 0.000 2.148 129 c CB -0.782 41.770 42.510 0.071 0.000 2.584 129 c HN 1.052 nan 8.230 nan 0.000 0.579 130 A N 2.776 125.590 122.820 -0.010 0.000 2.390 130 A HA 0.341 4.661 4.320 0.000 0.000 0.232 130 A C 0.059 177.636 177.584 -0.012 0.000 1.233 130 A CA 0.393 52.426 52.037 -0.007 0.000 0.907 130 A CB 0.026 19.020 19.000 -0.010 0.000 0.967 130 A HN 0.875 nan 8.150 nan 0.000 0.512 131 D N -0.317 120.069 120.400 -0.025 0.000 2.266 131 D HA 0.290 4.930 4.640 0.000 0.000 0.218 131 D C -0.694 175.571 176.300 -0.059 0.000 1.311 131 D CA 0.451 54.436 54.000 -0.026 0.000 0.918 131 D CB 0.487 41.278 40.800 -0.015 0.000 1.530 131 D HN 0.199 nan 8.370 nan 0.000 0.514 132 S N 1.568 117.229 115.700 -0.065 0.000 2.709 132 S HA 0.949 5.419 4.470 0.000 0.000 0.302 132 S C -0.968 173.582 174.600 -0.084 0.000 1.127 132 S CA -0.752 57.344 58.200 -0.173 0.000 0.905 132 S CB 1.919 65.048 63.200 -0.118 0.000 1.151 132 S HN 0.556 nan 8.310 nan 0.000 0.510 133 Y N -1.889 118.216 120.300 -0.326 0.000 2.581 133 Y HA 0.837 5.387 4.550 0.000 0.000 0.337 133 Y C -0.827 174.868 175.900 -0.341 0.000 1.108 133 Y CA -0.815 57.079 58.100 -0.344 0.000 1.033 133 Y CB 1.179 39.448 38.460 -0.319 0.000 1.318 133 Y HN 0.823 nan 8.280 nan 0.000 0.459 134 S N 1.918 117.437 115.700 -0.301 0.000 2.588 134 S HA 0.839 5.309 4.470 0.000 0.000 0.275 134 S C -2.211 172.180 174.600 -0.348 0.000 1.130 134 S CA -0.577 57.493 58.200 -0.216 0.000 0.855 134 S CB 1.004 64.162 63.200 -0.071 0.000 1.116 134 S HN 0.533 nan 8.310 nan 0.000 0.472 135 F N 1.691 121.651 119.950 0.017 0.000 2.557 135 F HA 0.508 5.035 4.527 0.000 0.000 0.316 135 F C -0.368 175.255 175.800 -0.294 0.000 1.141 135 F CA -0.654 57.205 58.000 -0.236 0.000 0.922 135 F CB 1.932 40.597 39.000 -0.557 0.000 1.194 135 F HN 0.270 nan 8.300 nan 0.000 0.443 136 V N 4.671 124.537 119.914 -0.080 0.000 2.407 136 V HA 0.379 4.499 4.120 0.000 0.000 0.278 136 V C -0.715 175.314 176.094 -0.108 0.000 1.037 136 V CA -0.533 61.732 62.300 -0.058 0.000 0.900 136 V CB 1.030 32.818 31.823 -0.058 0.000 0.983 136 V HN 0.447 nan 8.190 nan 0.000 0.459 137 F N 2.826 122.892 119.950 0.193 0.000 2.495 137 F HA 0.630 5.157 4.527 0.000 0.000 0.327 137 F C 0.398 176.441 175.800 0.405 0.000 1.103 137 F CA -0.415 57.728 58.000 0.237 0.000 0.949 137 F CB 2.191 41.185 39.000 -0.011 0.000 1.142 137 F HN 0.399 nan 8.300 nan 0.000 0.457 138 S N 2.613 118.771 115.700 0.764 0.000 2.561 138 S HA 0.417 4.888 4.470 0.000 0.000 0.303 138 S C 0.695 175.626 174.600 0.552 0.000 1.110 138 S CA -0.685 57.878 58.200 0.606 0.000 1.034 138 S CB 1.207 64.617 63.200 0.351 0.000 1.010 138 S HN 0.729 nan 8.310 nan 0.000 0.482 139 R N 1.957 122.644 120.500 0.312 0.000 2.285 139 R HA 0.108 4.448 4.340 0.000 0.000 0.213 139 R C -0.407 175.941 176.300 0.079 0.000 1.068 139 R CA 0.943 57.016 56.100 -0.045 0.000 1.004 139 R CB 0.073 30.201 30.300 -0.285 0.000 0.873 139 R HN 0.604 nan 8.270 nan 0.000 0.467 140 D N -1.449 118.990 120.400 0.065 0.000 2.629 140 D HA 0.187 4.828 4.640 0.000 0.000 0.250 140 D C -2.234 173.886 176.300 -0.300 0.000 1.126 140 D CA -2.610 51.310 54.000 -0.134 0.000 0.852 140 D CB 1.893 42.641 40.800 -0.086 0.000 1.335 140 D HN -0.217 nan 8.370 nan 0.000 0.518 141 P HA 0.050 nan 4.420 nan 0.000 0.250 141 P C -0.012 177.087 177.300 -0.335 0.000 1.239 141 P CA 0.445 63.098 63.100 -0.745 0.000 0.756 141 P CB 0.251 31.403 31.700 -0.914 0.000 1.013 142 N N -0.912 117.667 118.700 -0.201 0.000 2.159 142 N HA 0.214 4.954 4.740 0.000 0.000 0.217 142 N C 0.913 176.398 175.510 -0.042 0.000 1.223 142 N CA 0.682 53.672 53.050 -0.101 0.000 0.896 142 N CB 1.532 39.968 38.487 -0.085 0.000 1.064 142 N HN 0.146 nan 8.380 nan 0.000 0.518 143 G N 0.668 109.452 108.800 -0.026 0.000 2.408 143 G HA2 -0.026 3.934 3.960 0.000 0.000 0.682 143 G HA3 -0.026 3.934 3.960 0.000 0.000 0.682 143 G C -1.463 173.460 174.900 0.039 0.000 1.303 143 G CA -0.947 44.165 45.100 0.021 0.000 0.966 143 G HN 0.038 nan 8.290 nan 0.000 0.560 144 L N 0.491 121.746 121.223 0.053 0.000 2.358 144 L HA 0.669 5.009 4.340 0.000 0.000 0.268 144 L C -1.845 175.044 176.870 0.032 0.000 1.032 144 L CA -2.137 52.743 54.840 0.067 0.000 0.805 144 L CB 1.559 43.668 42.059 0.083 0.000 1.253 144 L HN 0.413 nan 8.230 nan 0.000 0.452 145 P HA 0.179 nan 4.420 nan 0.000 0.275 145 P C -2.195 175.104 177.300 -0.002 0.000 1.227 145 P CA -1.571 61.541 63.100 0.020 0.000 0.781 145 P CB 0.191 31.912 31.700 0.034 0.000 0.906 146 P HA -0.244 nan 4.420 nan 0.000 0.218 146 P C 0.910 178.189 177.300 -0.035 0.000 1.150 146 P CA 1.700 64.785 63.100 -0.023 0.000 0.841 146 P CB 0.066 31.756 31.700 -0.016 0.000 0.784 147 E N -0.175 120.012 120.200 -0.022 0.000 2.072 147 E HA -0.041 4.309 4.350 0.000 0.000 0.190 147 E C 2.252 178.812 176.600 -0.066 0.000 0.982 147 E CA 1.435 57.819 56.400 -0.027 0.000 0.803 147 E CB -1.368 28.334 29.700 0.003 0.000 0.755 147 E HN 0.205 nan 8.360 nan 0.000 0.453 148 A N 0.803 123.588 122.820 -0.058 0.000 1.929 148 A HA -0.214 4.106 4.320 0.000 0.000 0.216 148 A C 2.155 179.575 177.584 -0.274 0.000 1.176 148 A CA 1.382 53.312 52.037 -0.178 0.000 0.628 148 A CB -0.510 18.480 19.000 -0.017 0.000 0.816 148 A HN 0.209 nan 8.150 nan 0.000 0.444 149 Q N -0.535 119.177 119.800 -0.146 0.000 2.197 149 Q HA -0.254 4.086 4.340 0.000 0.000 0.207 149 Q C 2.026 177.926 176.000 -0.166 0.000 0.984 149 Q CA 2.024 57.742 55.803 -0.142 0.000 0.869 149 Q CB -0.099 28.589 28.738 -0.082 0.000 0.906 149 Q HN 0.674 nan 8.270 nan 0.000 0.426 150 K N -0.017 120.294 120.400 -0.149 0.000 2.001 150 K HA -0.172 4.148 4.320 0.000 0.000 0.208 150 K C 1.984 178.485 176.600 -0.165 0.000 1.048 150 K CA 1.463 57.671 56.287 -0.132 0.000 0.932 150 K CB -0.186 32.259 32.500 -0.093 0.000 0.715 150 K HN 0.294 nan 8.250 nan 0.000 0.437 151 I N -1.547 118.893 120.570 -0.216 0.000 2.315 151 I HA -0.166 4.004 4.170 0.000 0.000 0.248 151 I C 1.705 177.666 176.117 -0.259 0.000 1.117 151 I CA 1.218 62.387 61.300 -0.218 0.000 1.404 151 I CB -0.590 37.288 38.000 -0.202 0.000 1.071 151 I HN -0.150 nan 8.210 nan 0.000 0.419 152 V N 1.219 120.910 119.914 -0.371 0.000 2.282 152 V HA -0.326 3.795 4.120 0.000 0.000 0.249 152 V C 2.944 178.889 176.094 -0.249 0.000 1.057 152 V CA 2.629 64.739 62.300 -0.317 0.000 1.032 152 V CB -0.939 30.693 31.823 -0.319 0.000 0.645 152 V HN 0.550 nan 8.190 nan 0.000 0.447 153 R N -0.678 119.690 120.500 -0.219 0.000 2.092 153 R HA -0.200 4.140 4.340 0.000 0.000 0.231 153 R C 2.410 178.615 176.300 -0.159 0.000 1.119 153 R CA 1.755 57.741 56.100 -0.191 0.000 0.970 153 R CB -0.233 29.977 30.300 -0.150 0.000 0.864 153 R HN 0.627 nan 8.270 nan 0.000 0.440 154 Q N 0.204 119.918 119.800 -0.143 0.000 2.050 154 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 154 Q C 1.985 177.909 176.000 -0.128 0.000 0.980 154 Q CA 1.838 57.572 55.803 -0.115 0.000 0.840 154 Q CB 0.035 28.714 28.738 -0.098 0.000 0.898 154 Q HN 0.313 nan 8.270 nan 0.000 0.424 155 R N 0.296 120.709 120.500 -0.144 0.000 2.081 155 R HA -0.179 4.161 4.340 0.000 0.000 0.235 155 R C 1.832 178.024 176.300 -0.179 0.000 1.131 155 R CA 1.688 57.699 56.100 -0.149 0.000 0.960 155 R CB -0.925 29.309 30.300 -0.111 0.000 0.856 155 R HN 0.479 nan 8.270 nan 0.000 0.436 156 Q N 0.736 120.423 119.800 -0.189 0.000 2.226 156 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 156 Q C 1.814 177.757 176.000 -0.096 0.000 0.975 156 Q CA 1.583 57.298 55.803 -0.147 0.000 0.866 156 Q CB -0.067 28.495 28.738 -0.292 0.000 0.915 156 Q HN 0.528 nan 8.270 nan 0.000 0.440 157 E N 0.940 121.066 120.200 -0.123 0.000 2.122 157 E HA -0.130 4.220 4.350 0.000 0.000 0.190 157 E C 1.354 177.864 176.600 -0.149 0.000 0.977 157 E CA 0.631 56.969 56.400 -0.103 0.000 0.820 157 E CB 0.303 29.955 29.700 -0.081 0.000 0.770 157 E HN 0.321 nan 8.360 nan 0.000 0.462 158 E N 0.024 120.107 120.200 -0.195 0.000 2.268 158 E HA -0.129 4.221 4.350 0.000 0.000 0.195 158 E C 1.371 177.658 176.600 -0.521 0.000 0.995 158 E CA 0.602 56.852 56.400 -0.251 0.000 0.836 158 E CB 0.071 29.644 29.700 -0.213 0.000 0.763 158 E HN 0.307 nan 8.360 nan 0.000 0.491 159 L N -0.219 120.636 121.223 -0.615 0.000 2.592 159 L HA 0.104 4.444 4.340 0.000 0.000 0.227 159 L C 0.187 176.793 176.870 -0.440 0.000 1.127 159 L CA -0.427 53.800 54.840 -1.023 0.000 0.884 159 L CB -0.064 41.489 42.059 -0.843 0.000 1.065 159 L HN 0.210 nan 8.230 nan 0.000 0.457 160 c N 0.292 118.762 118.600 -0.216 0.000 4.365 160 c HA -0.174 4.396 4.570 0.000 0.000 0.299 160 c C 1.329 175.408 174.090 -0.020 0.000 1.409 160 c CA 0.277 56.576 56.329 -0.050 0.000 2.007 160 c CB -2.914 39.627 42.510 0.052 0.000 1.264 160 c HN 0.570 nan 8.230 nan 0.000 0.777 161 L N -1.073 120.142 121.223 -0.013 0.000 3.086 161 L HA 0.358 4.698 4.340 0.000 0.000 0.274 161 L C 1.521 178.489 176.870 0.163 0.000 1.184 161 L CA 0.493 55.356 54.840 0.039 0.000 1.002 161 L CB -0.124 41.952 42.059 0.028 0.000 1.383 161 L HN 0.483 nan 8.230 nan 0.000 0.582 162 A N 0.856 123.745 122.820 0.114 0.000 2.555 162 A HA 0.158 4.479 4.320 0.000 0.000 0.233 162 A C 0.776 178.420 177.584 0.099 0.000 1.060 162 A CA 0.159 52.254 52.037 0.097 0.000 0.759 162 A CB -0.142 18.861 19.000 0.006 0.000 0.995 162 A HN 0.588 nan 8.150 nan 0.000 0.506 163 R N 0.314 120.873 120.500 0.098 0.000 3.322 163 R HA -0.224 4.116 4.340 0.000 0.000 0.253 163 R C 0.355 176.697 176.300 0.069 0.000 0.987 163 R CA 1.262 57.404 56.100 0.070 0.000 0.666 163 R CB -1.730 28.587 30.300 0.027 0.000 1.072 163 R HN 0.883 nan 8.270 nan 0.000 0.447 164 Q N -1.366 118.504 119.800 0.116 0.000 2.046 164 Q HA 0.139 4.479 4.340 0.000 0.000 0.226 164 Q C -0.400 175.585 176.000 -0.025 0.000 0.755 164 Q CA -0.109 55.703 55.803 0.015 0.000 0.924 164 Q CB 0.593 29.305 28.738 -0.044 0.000 1.188 164 Q HN 0.312 nan 8.270 nan 0.000 0.450 165 Y N 1.361 121.628 120.300 -0.055 0.000 2.240 165 Y HA 0.245 4.795 4.550 0.000 0.000 0.341 165 Y C 0.428 176.298 175.900 -0.051 0.000 1.326 165 Y CA 0.164 58.225 58.100 -0.066 0.000 1.569 165 Y CB 0.526 38.945 38.460 -0.068 0.000 1.426 165 Y HN -0.023 nan 8.280 nan 0.000 0.587 166 R N 0.118 120.698 120.500 0.133 0.000 2.515 166 R HA 0.439 4.779 4.340 0.000 0.000 0.278 166 R C -2.231 174.111 176.300 0.069 0.000 1.107 166 R CA -0.941 55.197 56.100 0.064 0.000 0.945 166 R CB 0.539 30.846 30.300 0.012 0.000 1.219 166 R HN 0.375 nan 8.270 nan 0.000 0.434 167 L N 3.806 125.064 121.223 0.058 0.000 2.615 167 L HA 0.083 4.423 4.340 0.000 0.000 0.284 167 L C -0.005 176.901 176.870 0.061 0.000 1.237 167 L CA 0.426 55.304 54.840 0.063 0.000 0.905 167 L CB -0.161 41.928 42.059 0.050 0.000 1.149 167 L HN 0.680 nan 8.230 nan 0.000 0.499 168 I N 4.090 124.715 120.570 0.092 0.000 2.321 168 I HA 0.270 4.440 4.170 0.000 0.000 0.291 168 I C 0.122 176.273 176.117 0.057 0.000 0.998 168 I CA -0.328 61.008 61.300 0.059 0.000 1.227 168 I CB 1.608 39.663 38.000 0.091 0.000 1.368 168 I HN 0.207 nan 8.210 nan 0.000 0.466 169 V N 6.044 125.938 119.914 -0.034 0.000 2.904 169 V HA 0.302 4.422 4.120 0.000 0.000 0.305 169 V C -0.039 175.928 176.094 -0.212 0.000 1.067 169 V CA -0.448 61.852 62.300 0.001 0.000 1.044 169 V CB 1.135 32.964 31.823 0.011 0.000 1.050 169 V HN 0.614 nan 8.190 nan 0.000 0.475 170 H N 3.653 122.774 119.070 0.085 0.000 2.538 170 H HA 0.182 4.738 4.556 0.000 0.000 0.239 170 H C -0.178 175.194 175.328 0.072 0.000 1.401 170 H CA -0.378 55.729 56.048 0.099 0.000 1.499 170 H CB 0.575 30.405 29.762 0.114 0.000 1.624 170 H HN 0.784 nan 8.280 nan 0.000 0.524 171 N N 0.460 119.240 118.700 0.133 0.000 2.336 171 N HA 0.053 4.793 4.740 0.000 0.000 0.189 171 N C 1.429 176.993 175.510 0.090 0.000 1.113 171 N CA 0.538 53.648 53.050 0.100 0.000 0.858 171 N CB 0.766 39.301 38.487 0.080 0.000 0.970 171 N HN 0.639 nan 8.380 nan 0.000 0.471 172 G N -0.616 108.253 108.800 0.114 0.000 2.134 172 G HA2 -0.356 3.604 3.960 0.000 0.000 0.209 172 G HA3 -0.356 3.604 3.960 0.000 0.000 0.209 172 G C 0.334 175.276 174.900 0.071 0.000 0.993 172 G CA 0.172 45.325 45.100 0.088 0.000 0.669 172 G HN 0.298 nan 8.290 nan 0.000 0.519 173 Y N 0.547 120.858 120.300 0.018 0.000 1.979 173 Y HA -0.127 4.423 4.550 0.000 0.000 0.262 173 Y C 2.452 178.351 175.900 -0.000 0.000 1.142 173 Y CA 1.937 60.036 58.100 -0.002 0.000 1.096 173 Y CB -0.641 37.803 38.460 -0.027 0.000 0.958 173 Y HN 0.422 nan 8.280 nan 0.000 0.484 174 c N 2.692 121.462 118.600 0.282 0.000 2.292 174 c HA 0.325 4.895 4.570 0.000 0.000 0.414 174 c C 0.441 174.578 174.090 0.078 0.000 1.467 174 c CA 1.237 57.671 56.329 0.175 0.000 1.409 174 c CB -2.734 39.846 42.510 0.116 0.000 2.539 174 c HN 0.598 nan 8.230 nan 0.000 0.626 175 D N 0.000 120.425 120.400 0.041 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683