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 2wqa_1_E 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 NGYcDG 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 0.018 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 R N 2.221 122.735 120.500 0.023 0.000 2.421 2 R HA 0.019 4.332 4.340 -0.044 0.000 0.305 2 R C -0.666 175.664 176.300 0.050 0.000 1.039 2 R CA 0.023 56.144 56.100 0.034 0.000 1.003 2 R CB 0.409 30.728 30.300 0.032 0.000 0.959 2 R HN -0.007 nan 8.270 nan 0.000 0.427 3 D N 3.470 123.905 120.400 0.058 0.000 2.371 3 D HA -0.011 4.602 4.640 -0.044 0.000 0.256 3 D C -0.331 176.039 176.300 0.117 0.000 1.193 3 D CA -0.124 53.912 54.000 0.060 0.000 0.881 3 D CB 0.712 41.540 40.800 0.045 0.000 1.143 3 D HN 0.501 nan 8.370 nan 0.000 0.473 4 c N 4.881 123.534 118.600 0.087 0.000 2.994 4 c HA 0.261 4.804 4.570 -0.044 0.000 0.284 4 c C 0.701 174.759 174.090 -0.052 0.000 1.404 4 c CA -0.456 55.962 56.329 0.149 0.000 1.775 4 c CB -1.031 41.558 42.510 0.132 0.000 2.458 4 c HN 0.438 nan 8.230 nan 0.000 0.593 5 R N 1.036 121.434 120.500 -0.170 0.000 2.316 5 R HA 0.168 4.481 4.340 -0.044 0.000 0.314 5 R C 1.536 177.421 176.300 -0.692 0.000 1.069 5 R CA -0.063 55.868 56.100 -0.281 0.000 0.959 5 R CB 0.850 31.053 30.300 -0.161 0.000 0.987 5 R HN 0.355 nan 8.270 nan 0.000 0.446 6 V N 1.051 120.563 119.914 -0.670 0.000 2.469 6 V HA -0.253 3.840 4.120 -0.044 0.000 0.251 6 V C 1.800 177.624 176.094 -0.450 0.000 1.064 6 V CA 2.255 64.002 62.300 -0.920 0.000 1.066 6 V CB -0.383 31.314 31.823 -0.210 0.000 0.667 6 V HN 0.849 nan 8.190 nan 0.000 0.461 7 S N 1.295 116.875 115.700 -0.199 0.000 2.547 7 S HA -0.074 4.369 4.470 -0.044 0.000 0.235 7 S C 1.828 176.351 174.600 -0.128 0.000 0.980 7 S CA 1.079 59.234 58.200 -0.075 0.000 0.941 7 S CB -0.638 62.537 63.200 -0.041 0.000 0.763 7 S HN 1.133 nan 8.310 nan 0.000 0.532 8 S N 0.094 115.661 115.700 -0.222 0.000 2.556 8 S HA 0.332 4.775 4.470 -0.044 0.000 0.216 8 S C 0.114 174.751 174.600 0.062 0.000 0.970 8 S CA -0.922 57.222 58.200 -0.092 0.000 0.912 8 S CB -0.714 62.441 63.200 -0.074 0.000 0.790 8 S HN 0.507 nan 8.310 nan 0.000 0.504 9 F N 2.970 122.917 119.950 -0.005 0.000 2.472 9 F HA 0.336 4.875 4.527 0.020 0.000 0.364 9 F C 1.288 177.043 175.800 -0.076 0.000 1.090 9 F CA -1.222 56.757 58.000 -0.035 0.000 1.188 9 F CB 0.559 39.555 39.000 -0.006 0.000 1.105 9 F HN -0.003 nan 8.300 nan 0.000 0.536 10 R N 3.093 123.660 120.500 0.112 0.000 2.537 10 R HA 0.113 4.427 4.340 -0.044 0.000 0.281 10 R C -0.510 175.779 176.300 -0.019 0.000 0.988 10 R CA -0.043 56.065 56.100 0.012 0.000 1.077 10 R CB 0.495 30.794 30.300 -0.002 0.000 0.932 10 R HN 0.592 nan 8.270 nan 0.000 0.409 11 V N 0.885 120.751 119.914 -0.079 0.000 3.103 11 V HA 0.448 4.542 4.120 -0.044 0.000 0.318 11 V C -0.444 175.603 176.094 -0.078 0.000 1.114 11 V CA -1.338 60.898 62.300 -0.107 0.000 1.020 11 V CB 1.620 33.302 31.823 -0.235 0.000 1.085 11 V HN 0.570 nan 8.190 nan 0.000 0.446 12 K N 1.687 122.045 120.400 -0.071 0.000 2.466 12 K HA 0.007 4.300 4.320 -0.044 0.000 0.278 12 K C 0.169 176.789 176.600 0.034 0.000 1.048 12 K CA 0.860 57.147 56.287 -0.001 0.000 1.088 12 K CB -0.171 32.354 32.500 0.041 0.000 0.884 12 K HN 0.944 nan 8.250 nan 0.000 0.478 13 E N 4.032 124.260 120.200 0.047 0.000 2.324 13 E HA -0.038 4.285 4.350 -0.044 0.000 0.271 13 E C -0.700 175.961 176.600 0.101 0.000 1.028 13 E CA 0.168 56.599 56.400 0.051 0.000 0.890 13 E CB 0.046 29.768 29.700 0.037 0.000 1.004 13 E HN 0.736 nan 8.360 nan 0.000 0.431 14 N N 2.881 121.632 118.700 0.085 0.000 2.686 14 N HA -0.285 4.429 4.740 -0.044 0.000 0.261 14 N C -0.877 174.729 175.510 0.161 0.000 1.001 14 N CA 0.321 53.428 53.050 0.095 0.000 0.764 14 N CB -1.098 37.424 38.487 0.057 0.000 0.898 14 N HN 0.368 nan 8.380 nan 0.000 0.544 15 F N 1.501 121.492 119.950 0.068 0.000 2.572 15 F HA 0.132 4.635 4.527 -0.040 0.000 0.370 15 F C 0.608 176.503 175.800 0.159 0.000 1.103 15 F CA -0.406 57.678 58.000 0.140 0.000 1.286 15 F CB 0.581 39.612 39.000 0.052 0.000 1.105 15 F HN 0.138 nan 8.300 nan 0.000 0.583 16 D N 6.323 126.321 120.400 -0.670 0.000 2.460 16 D HA 0.161 4.775 4.640 -0.044 0.000 0.232 16 D C 0.520 176.351 176.300 -0.782 0.000 1.079 16 D CA -0.369 53.288 54.000 -0.572 0.000 0.864 16 D CB 1.096 41.607 40.800 -0.482 0.000 1.048 16 D HN 0.702 nan 8.370 nan 0.000 0.523 17 K N 2.022 122.118 120.400 -0.508 0.000 2.113 17 K HA -0.175 4.119 4.320 -0.044 0.000 0.208 17 K C 1.769 178.334 176.600 -0.058 0.000 1.047 17 K CA 1.445 57.618 56.287 -0.189 0.000 0.928 17 K CB 0.050 32.584 32.500 0.057 0.000 0.716 17 K HN 0.375 nan 8.250 nan 0.000 0.446 18 A N 1.923 124.675 122.820 -0.114 0.000 1.873 18 A HA -0.140 4.153 4.320 -0.044 0.000 0.215 18 A C 2.043 179.568 177.584 -0.098 0.000 1.186 18 A CA 1.164 53.157 52.037 -0.074 0.000 0.616 18 A CB -0.370 18.577 19.000 -0.089 0.000 0.823 18 A HN 0.219 nan 8.150 nan 0.000 0.442 19 R N -2.098 118.255 120.500 -0.246 0.000 2.237 19 R HA -0.029 4.285 4.340 -0.044 0.000 0.219 19 R C 1.490 177.810 176.300 0.034 0.000 1.080 19 R CA 1.124 57.046 56.100 -0.298 0.000 0.995 19 R CB -0.325 29.482 30.300 -0.822 0.000 0.875 19 R HN 0.566 nan 8.270 nan 0.000 0.462 20 F N 1.422 121.389 119.950 0.028 0.000 2.743 20 F HA 0.060 4.559 4.527 -0.046 0.000 0.297 20 F C 1.016 176.964 175.800 0.247 0.000 1.131 20 F CA -0.260 57.924 58.000 0.307 0.000 1.426 20 F CB 0.200 39.359 39.000 0.266 0.000 1.116 20 F HN -0.146 nan 8.300 nan 0.000 0.583 21 S N -0.173 115.625 115.700 0.164 0.000 2.608 21 S HA 0.649 5.092 4.470 -0.044 0.000 0.261 21 S C 0.581 175.156 174.600 -0.041 0.000 1.314 21 S CA -0.072 58.211 58.200 0.139 0.000 0.992 21 S CB 0.794 64.060 63.200 0.109 0.000 0.935 21 S HN 0.841 nan 8.310 nan 0.000 0.564 22 G N -0.038 108.750 108.800 -0.021 0.000 2.447 22 G HA2 0.056 3.990 3.960 -0.044 0.000 0.220 22 G HA3 0.056 3.990 3.960 -0.044 0.000 0.220 22 G C -0.546 174.229 174.900 -0.208 0.000 1.261 22 G CA -0.439 44.568 45.100 -0.155 0.000 1.000 22 G HN 1.093 nan 8.290 nan 0.000 0.515 23 T N 0.325 114.677 114.554 -0.337 0.000 2.882 23 T HA 0.573 4.896 4.350 -0.044 0.000 0.287 23 T C -0.880 173.494 174.700 -0.543 0.000 0.992 23 T CA 0.439 62.330 62.100 -0.347 0.000 1.076 23 T CB 1.081 69.753 68.868 -0.326 0.000 0.961 23 T HN 0.521 nan 8.240 nan 0.000 0.490 24 W N 1.975 123.059 121.300 -0.360 0.000 2.830 24 W HA 0.464 5.103 4.660 -0.036 0.000 0.335 24 W C -1.200 175.208 176.519 -0.185 0.000 1.043 24 W CA -1.045 56.128 57.345 -0.287 0.000 1.239 24 W CB 1.173 30.291 29.460 -0.570 0.000 1.378 24 W HN 0.634 nan 8.180 nan 0.000 0.456 25 Y N 2.279 122.821 120.300 0.404 0.000 2.308 25 Y HA 0.536 5.058 4.550 -0.046 0.000 0.329 25 Y C 0.757 177.028 175.900 0.618 0.000 1.111 25 Y CA -0.984 57.342 58.100 0.377 0.000 1.179 25 Y CB 1.078 39.588 38.460 0.083 0.000 1.201 25 Y HN 0.444 nan 8.280 nan 0.000 0.483 26 A N 3.905 127.189 122.820 0.772 0.000 2.354 26 A HA 0.318 4.611 4.320 -0.044 0.000 0.281 26 A C 0.569 178.449 177.584 0.493 0.000 1.174 26 A CA -0.385 51.995 52.037 0.570 0.000 0.828 26 A CB 0.275 19.583 19.000 0.513 0.000 1.099 26 A HN 0.997 nan 8.150 nan 0.000 0.516 27 M N 2.019 121.812 119.600 0.322 0.000 2.567 27 M HA 0.400 4.854 4.480 -0.044 0.000 0.261 27 M C 0.506 176.901 176.300 0.159 0.000 1.180 27 M CA 1.429 56.883 55.300 0.256 0.000 1.143 27 M CB 0.373 33.093 32.600 0.199 0.000 1.319 27 M HN 0.878 nan 8.290 nan 0.000 0.490 28 A N -0.195 122.696 122.820 0.117 0.000 2.566 28 A HA 0.653 4.947 4.320 -0.044 0.000 0.297 28 A C -1.233 176.414 177.584 0.106 0.000 1.059 28 A CA -0.839 51.255 52.037 0.095 0.000 0.691 28 A CB 1.265 20.285 19.000 0.034 0.000 1.282 28 A HN 0.059 nan 8.150 nan 0.000 0.401 29 K N 1.564 121.992 120.400 0.046 0.000 2.468 29 K HA 0.407 4.700 4.320 -0.044 0.000 0.252 29 K C -1.317 175.123 176.600 -0.266 0.000 0.932 29 K CA -0.672 55.477 56.287 -0.230 0.000 0.794 29 K CB 1.686 33.880 32.500 -0.510 0.000 1.241 29 K HN 0.595 nan 8.250 nan 0.000 0.428 30 K N 4.173 124.239 120.400 -0.555 0.000 2.253 30 K HA 0.141 4.434 4.320 -0.044 0.000 0.277 30 K C -0.993 175.385 176.600 -0.369 0.000 1.053 30 K CA -0.231 55.687 56.287 -0.614 0.000 0.892 30 K CB 0.717 32.612 32.500 -1.009 0.000 1.102 30 K HN 0.664 nan 8.250 nan 0.000 0.469 31 D N 5.795 126.039 120.400 -0.261 0.000 2.341 31 D HA 0.211 4.825 4.640 -0.044 0.000 0.245 31 D C -1.937 174.291 176.300 -0.121 0.000 1.106 31 D CA -0.995 52.891 54.000 -0.191 0.000 0.905 31 D CB 1.180 41.892 40.800 -0.146 0.000 1.202 31 D HN 0.396 nan 8.370 nan 0.000 0.426 32 P HA 0.167 nan 4.420 nan 0.000 0.301 32 P C -0.612 176.668 177.300 -0.033 0.000 1.309 32 P CA -0.571 62.514 63.100 -0.024 0.000 0.782 32 P CB 0.762 32.490 31.700 0.047 0.000 1.282 33 E N -1.343 118.847 120.200 -0.017 0.000 2.398 33 E HA 0.351 4.674 4.350 -0.044 0.000 0.263 33 E C 0.456 177.052 176.600 -0.007 0.000 1.046 33 E CA -0.422 55.971 56.400 -0.013 0.000 0.908 33 E CB -0.764 28.932 29.700 -0.007 0.000 0.963 33 E HN 0.765 nan 8.360 nan 0.000 0.431 34 G N 2.350 111.149 108.800 -0.001 0.000 2.353 34 G HA2 -0.230 3.703 3.960 -0.044 0.000 0.294 34 G HA3 -0.230 3.703 3.960 -0.044 0.000 0.294 34 G C -0.080 174.833 174.900 0.021 0.000 1.077 34 G CA 0.214 45.322 45.100 0.014 0.000 1.098 34 G HN 0.636 nan 8.290 nan 0.000 0.511 35 L N -1.773 119.454 121.223 0.007 0.000 2.461 35 L HA 0.825 5.138 4.340 -0.044 0.000 0.272 35 L C 1.013 177.934 176.870 0.084 0.000 1.197 35 L CA -0.196 54.642 54.840 -0.003 0.000 0.836 35 L CB 0.455 42.483 42.059 -0.051 0.000 1.105 35 L HN 0.166 nan 8.230 nan 0.000 0.477 36 F N 1.995 121.874 119.950 -0.119 0.000 2.282 36 F HA 0.474 4.973 4.527 -0.047 0.000 0.255 36 F C 0.416 176.160 175.800 -0.093 0.000 0.959 36 F CA -0.165 57.777 58.000 -0.098 0.000 1.170 36 F CB 0.147 39.088 39.000 -0.098 0.000 1.376 36 F HN 0.326 nan 8.300 nan 0.000 0.709 37 L N 2.740 123.835 121.223 -0.213 0.000 2.418 37 L HA 0.083 4.396 4.340 -0.044 0.000 0.274 37 L C 1.054 177.823 176.870 -0.169 0.000 1.135 37 L CA -0.192 54.492 54.840 -0.261 0.000 0.870 37 L CB 0.758 42.812 42.059 -0.008 0.000 1.154 37 L HN 0.421 nan 8.230 nan 0.000 0.462 38 Q N 2.136 121.809 119.800 -0.212 0.000 2.042 38 Q HA 0.036 4.349 4.340 -0.044 0.000 0.194 38 Q C -0.076 175.841 176.000 -0.138 0.000 0.978 38 Q CA 1.044 56.744 55.803 -0.172 0.000 0.828 38 Q CB 0.368 28.979 28.738 -0.212 0.000 0.901 38 Q HN 0.900 nan 8.270 nan 0.000 0.461 39 D N -2.722 117.579 120.400 -0.165 0.000 2.768 39 D HA 0.144 4.758 4.640 -0.044 0.000 0.327 39 D C -0.623 175.561 176.300 -0.194 0.000 1.302 39 D CA -0.633 53.264 54.000 -0.173 0.000 0.897 39 D CB 0.076 40.765 40.800 -0.185 0.000 1.420 39 D HN 0.064 nan 8.370 nan 0.000 0.494 40 N N -0.973 117.538 118.700 -0.316 0.000 2.754 40 N HA -0.155 4.559 4.740 -0.044 0.000 0.248 40 N C -0.716 174.772 175.510 -0.037 0.000 1.093 40 N CA 0.535 53.440 53.050 -0.242 0.000 0.699 40 N CB -1.141 37.325 38.487 -0.035 0.000 1.016 40 N HN 0.470 nan 8.380 nan 0.000 0.552 41 I N 1.083 121.655 120.570 0.004 0.000 2.312 41 I HA 0.259 4.403 4.170 -0.044 0.000 0.291 41 I C 0.417 176.729 176.117 0.325 0.000 1.031 41 I CA -0.438 60.962 61.300 0.168 0.000 1.293 41 I CB 1.397 39.525 38.000 0.213 0.000 1.403 41 I HN -0.252 nan 8.210 nan 0.000 0.484 42 V N 5.811 125.841 119.914 0.193 0.000 2.577 42 V HA 0.694 4.788 4.120 -0.044 0.000 0.303 42 V C 0.076 176.167 176.094 -0.006 0.000 1.042 42 V CA -0.589 61.759 62.300 0.080 0.000 0.872 42 V CB 1.711 33.515 31.823 -0.031 0.000 0.998 42 V HN 0.818 nan 8.190 nan 0.000 0.423 43 A N 3.385 126.191 122.820 -0.023 0.000 2.325 43 A HA 0.899 5.192 4.320 -0.044 0.000 0.333 43 A C -0.544 177.022 177.584 -0.030 0.000 1.155 43 A CA -0.533 51.478 52.037 -0.045 0.000 0.814 43 A CB 1.423 20.414 19.000 -0.015 0.000 1.206 43 A HN 0.812 nan 8.150 nan 0.000 0.482 44 E N 1.107 121.263 120.200 -0.073 0.000 2.186 44 E HA 0.544 4.867 4.350 -0.044 0.000 0.255 44 E C -1.767 174.815 176.600 -0.030 0.000 0.881 44 E CA -0.125 56.260 56.400 -0.026 0.000 0.752 44 E CB 0.355 30.014 29.700 -0.068 0.000 1.176 44 E HN 0.427 nan 8.360 nan 0.000 0.421 45 F N 2.184 122.132 119.950 -0.004 0.000 2.396 45 F HA 0.478 4.978 4.527 -0.045 0.000 0.343 45 F C 0.567 176.392 175.800 0.040 0.000 1.104 45 F CA -0.006 58.030 58.000 0.060 0.000 1.161 45 F CB 1.468 40.569 39.000 0.169 0.000 1.146 45 F HN 0.304 nan 8.300 nan 0.000 0.522 46 S N 1.307 117.114 115.700 0.178 0.000 2.667 46 S HA 0.792 5.235 4.470 -0.044 0.000 0.292 46 S C -1.167 173.506 174.600 0.121 0.000 1.126 46 S CA -0.918 57.349 58.200 0.113 0.000 0.881 46 S CB 2.219 65.449 63.200 0.050 0.000 1.132 46 S HN 0.252 nan 8.310 nan 0.000 0.492 47 V N 1.550 121.514 119.914 0.084 0.000 2.588 47 V HA 0.383 4.476 4.120 -0.044 0.000 0.304 47 V C -0.322 175.806 176.094 0.057 0.000 1.042 47 V CA -0.837 61.509 62.300 0.076 0.000 0.877 47 V CB 1.854 33.715 31.823 0.063 0.000 0.996 47 V HN 0.847 nan 8.190 nan 0.000 0.425 48 D N 2.601 123.038 120.400 0.061 0.000 2.364 48 D HA 0.029 4.643 4.640 -0.044 0.000 0.236 48 D C 1.265 177.591 176.300 0.042 0.000 1.221 48 D CA 0.014 54.045 54.000 0.051 0.000 0.891 48 D CB 0.967 41.804 40.800 0.061 0.000 1.190 48 D HN 0.568 nan 8.370 nan 0.000 0.449 49 E N 0.282 120.503 120.200 0.036 0.000 2.068 49 E HA -0.213 4.111 4.350 -0.044 0.000 0.207 49 E C 1.726 178.347 176.600 0.035 0.000 1.032 49 E CA 1.478 57.897 56.400 0.031 0.000 0.839 49 E CB -0.897 28.820 29.700 0.028 0.000 0.758 49 E HN 0.543 nan 8.360 nan 0.000 0.457 50 T N -1.451 113.129 114.554 0.043 0.000 3.113 50 T HA 0.060 4.383 4.350 -0.044 0.000 0.263 50 T C 1.190 175.925 174.700 0.058 0.000 1.143 50 T CA 1.618 63.747 62.100 0.048 0.000 1.090 50 T CB -0.322 68.578 68.868 0.052 0.000 0.922 50 T HN 0.437 nan 8.240 nan 0.000 0.521 51 G N 0.319 109.155 108.800 0.061 0.000 2.176 51 G HA2 -0.202 3.732 3.960 -0.044 0.000 0.232 51 G HA3 -0.202 3.732 3.960 -0.044 0.000 0.232 51 G C -0.028 174.932 174.900 0.100 0.000 0.986 51 G CA 0.088 45.231 45.100 0.071 0.000 0.643 51 G HN 0.603 nan 8.290 nan 0.000 0.522 52 Q N 0.204 120.067 119.800 0.105 0.000 2.352 52 Q HA 0.498 4.812 4.340 -0.044 0.000 0.260 52 Q C 0.603 176.680 176.000 0.128 0.000 0.976 52 Q CA 0.007 55.890 55.803 0.133 0.000 0.881 52 Q CB 0.658 29.470 28.738 0.122 0.000 1.235 52 Q HN 0.548 nan 8.270 nan 0.000 0.419 53 M N 1.948 121.631 119.600 0.139 0.000 2.274 53 M HA 0.218 4.672 4.480 -0.044 0.000 0.344 53 M C -0.584 175.874 176.300 0.263 0.000 1.161 53 M CA 0.134 55.503 55.300 0.115 0.000 1.126 53 M CB 0.888 33.414 32.600 -0.124 0.000 1.522 53 M HN 0.749 nan 8.290 nan 0.000 0.461 54 S N 2.789 118.622 115.700 0.222 0.000 2.671 54 S HA 1.007 5.451 4.470 -0.044 0.000 0.277 54 S C -1.258 173.356 174.600 0.022 0.000 1.165 54 S CA -0.610 57.700 58.200 0.183 0.000 0.822 54 S CB 1.811 65.018 63.200 0.011 0.000 1.150 54 S HN 1.030 nan 8.310 nan 0.000 0.479 55 A N -0.308 122.403 122.820 -0.182 0.000 2.602 55 A HA 0.872 5.165 4.320 -0.044 0.000 0.290 55 A C -0.612 176.758 177.584 -0.356 0.000 1.114 55 A CA -0.377 51.387 52.037 -0.455 0.000 0.683 55 A CB 1.347 19.695 19.000 -1.088 0.000 1.281 55 A HN 1.346 nan 8.150 nan 0.000 0.416 56 T N 0.474 114.837 114.554 -0.319 0.000 3.631 56 T HA 0.555 4.879 4.350 -0.044 0.000 0.256 56 T C -0.020 174.580 174.700 -0.165 0.000 1.187 56 T CA 0.509 62.480 62.100 -0.216 0.000 1.667 56 T CB -0.845 67.938 68.868 -0.142 0.000 0.804 56 T HN 1.809 nan 8.240 nan 0.000 0.639 57 A N 2.724 125.441 122.820 -0.171 0.000 2.448 57 A HA 0.655 4.948 4.320 -0.044 0.000 0.239 57 A C 0.273 177.823 177.584 -0.057 0.000 1.080 57 A CA -0.067 51.910 52.037 -0.100 0.000 0.779 57 A CB 0.392 19.337 19.000 -0.091 0.000 1.026 57 A HN 0.675 nan 8.150 nan 0.000 0.499 58 K N -0.501 119.885 120.400 -0.023 0.000 2.422 58 K HA 0.636 4.930 4.320 -0.044 0.000 0.251 58 K C -0.363 176.241 176.600 0.006 0.000 0.933 58 K CA 0.113 56.397 56.287 -0.005 0.000 0.798 58 K CB 2.154 34.662 32.500 0.014 0.000 1.238 58 K HN 1.281 nan 8.250 nan 0.000 0.428 59 G N 1.720 110.508 108.800 -0.021 0.000 2.489 59 G HA2 0.233 4.167 3.960 -0.044 0.000 0.291 59 G HA3 0.233 4.167 3.960 -0.044 0.000 0.291 59 G C -1.940 172.893 174.900 -0.112 0.000 1.487 59 G CA -0.987 44.082 45.100 -0.052 0.000 0.795 59 G HN 0.547 nan 8.290 nan 0.000 0.513 60 R N 0.289 120.695 120.500 -0.156 0.000 2.265 60 R HA 0.603 4.916 4.340 -0.044 0.000 0.314 60 R C -0.847 175.252 176.300 -0.336 0.000 1.053 60 R CA -0.308 55.644 56.100 -0.248 0.000 0.931 60 R CB 1.017 31.060 30.300 -0.429 0.000 1.024 60 R HN 0.285 nan 8.270 nan 0.000 0.457 61 V N 4.958 124.646 119.914 -0.376 0.000 2.495 61 V HA 0.372 4.465 4.120 -0.044 0.000 0.298 61 V C -0.408 175.487 176.094 -0.333 0.000 1.031 61 V CA -0.912 61.111 62.300 -0.462 0.000 0.871 61 V CB 1.585 32.996 31.823 -0.686 0.000 0.988 61 V HN 0.701 nan 8.190 nan 0.000 0.432 62 R N 4.369 124.722 120.500 -0.245 0.000 2.233 62 R HA 0.579 4.893 4.340 -0.044 0.000 0.334 62 R C -1.300 174.965 176.300 -0.059 0.000 1.037 62 R CA -0.179 55.837 56.100 -0.140 0.000 0.920 62 R CB 0.340 30.577 30.300 -0.105 0.000 1.137 62 R HN 0.513 nan 8.270 nan 0.000 0.492 63 L N 4.741 125.950 121.223 -0.022 0.000 2.387 63 L HA 0.440 4.754 4.340 -0.044 0.000 0.266 63 L C 0.368 177.382 176.870 0.242 0.000 1.059 63 L CA -0.389 54.523 54.840 0.121 0.000 0.801 63 L CB 0.533 42.672 42.059 0.132 0.000 1.223 63 L HN 0.584 nan 8.230 nan 0.000 0.456 64 L N 0.548 121.919 121.223 0.246 0.000 6.593 64 L HA -0.424 3.889 4.340 -0.044 0.000 0.053 64 L C 1.631 178.589 176.870 0.146 0.000 1.816 64 L CA 1.431 56.396 54.840 0.208 0.000 1.701 64 L CB -1.604 40.608 42.059 0.256 0.000 2.696 64 L HN 0.810 nan 8.230 nan 0.000 1.037 65 N N 0.829 119.607 118.700 0.130 0.000 2.030 65 N HA -0.067 4.646 4.740 -0.044 0.000 0.194 65 N C 0.675 176.246 175.510 0.103 0.000 1.074 65 N CA 1.970 55.076 53.050 0.093 0.000 0.860 65 N CB -0.543 37.987 38.487 0.072 0.000 1.055 65 N HN 0.832 nan 8.380 nan 0.000 0.429 66 N N -0.787 117.992 118.700 0.131 0.000 2.711 66 N HA 0.010 4.724 4.740 -0.044 0.000 0.263 66 N C -1.764 173.887 175.510 0.235 0.000 1.667 66 N CA -0.442 52.689 53.050 0.136 0.000 0.785 66 N CB -0.610 37.929 38.487 0.086 0.000 1.231 66 N HN 0.202 nan 8.380 nan 0.000 0.503 67 W N 2.367 123.692 121.300 0.041 0.000 2.314 67 W HA 0.517 5.151 4.660 -0.043 0.000 0.310 67 W C -1.241 175.315 176.519 0.061 0.000 1.075 67 W CA -0.830 56.551 57.345 0.061 0.000 1.253 67 W CB 0.763 30.269 29.460 0.077 0.000 1.238 67 W HN 0.112 nan 8.180 nan 0.000 0.440 68 D N 4.409 124.838 120.400 0.049 0.000 2.168 68 D HA 0.429 5.043 4.640 -0.044 0.000 0.246 68 D C -0.749 175.430 176.300 -0.201 0.000 1.050 68 D CA -0.132 53.802 54.000 -0.109 0.000 0.857 68 D CB 2.328 43.138 40.800 0.016 0.000 1.169 68 D HN 0.214 nan 8.370 nan 0.000 0.453 69 V N 1.384 121.136 119.914 -0.270 0.000 3.087 69 V HA 0.354 4.448 4.120 -0.044 0.000 0.306 69 V C -1.190 174.857 176.094 -0.078 0.000 1.187 69 V CA -0.688 61.493 62.300 -0.199 0.000 0.999 69 V CB 2.025 33.564 31.823 -0.474 0.000 1.049 69 V HN 0.673 nan 8.190 nan 0.000 0.431 70 c N 5.959 124.577 118.600 0.028 0.000 2.349 70 c HA 0.766 5.309 4.570 -0.044 0.000 0.348 70 c C 0.965 175.032 174.090 -0.037 0.000 1.223 70 c CA -0.095 56.249 56.329 0.024 0.000 1.746 70 c CB -0.510 42.050 42.510 0.083 0.000 2.360 70 c HN 1.086 nan 8.230 nan 0.000 0.533 71 A N 3.688 126.448 122.820 -0.099 0.000 2.366 71 A HA 0.404 4.698 4.320 -0.044 0.000 0.272 71 A C -0.006 177.558 177.584 -0.033 0.000 1.135 71 A CA -0.095 51.888 52.037 -0.091 0.000 0.804 71 A CB 0.236 19.137 19.000 -0.165 0.000 1.064 71 A HN 0.825 nan 8.150 nan 0.000 0.499 72 D N 3.544 123.943 120.400 -0.002 0.000 2.412 72 D HA 0.307 4.921 4.640 -0.044 0.000 0.224 72 D C -0.167 176.134 176.300 0.002 0.000 1.093 72 D CA 0.065 54.067 54.000 0.003 0.000 0.850 72 D CB 0.859 41.671 40.800 0.020 0.000 1.046 72 D HN 0.357 nan 8.370 nan 0.000 0.507 73 M N 1.437 121.021 119.600 -0.027 0.000 2.359 73 M HA 0.384 4.838 4.480 -0.044 0.000 0.322 73 M C 0.001 176.194 176.300 -0.178 0.000 1.166 73 M CA -1.023 54.242 55.300 -0.059 0.000 1.067 73 M CB 1.821 34.406 32.600 -0.025 0.000 1.523 73 M HN 0.083 nan 8.290 nan 0.000 0.467 74 V N 0.548 120.250 119.914 -0.353 0.000 2.733 74 V HA 0.972 5.066 4.120 -0.044 0.000 0.306 74 V C -0.885 174.762 176.094 -0.745 0.000 1.084 74 V CA -0.196 61.788 62.300 -0.526 0.000 0.905 74 V CB 1.966 33.497 31.823 -0.486 0.000 1.010 74 V HN 0.949 nan 8.190 nan 0.000 0.424 75 G N 3.264 111.689 108.800 -0.626 0.000 2.620 75 G HA2 0.710 4.643 3.960 -0.044 0.000 0.301 75 G HA3 0.710 4.643 3.960 -0.044 0.000 0.301 75 G C -0.862 173.591 174.900 -0.746 0.000 1.347 75 G CA -0.487 44.186 45.100 -0.710 0.000 0.971 75 G HN 0.940 nan 8.290 nan 0.000 0.488 76 T N 0.535 114.662 114.554 -0.712 0.000 2.841 76 T HA 0.590 4.914 4.350 -0.044 0.000 0.283 76 T C -1.135 173.240 174.700 -0.541 0.000 1.000 76 T CA -0.318 61.501 62.100 -0.468 0.000 0.977 76 T CB 1.423 70.181 68.868 -0.183 0.000 0.979 76 T HN 0.281 nan 8.240 nan 0.000 0.446 77 F N 2.256 122.165 119.950 -0.069 0.000 2.426 77 F HA 0.457 4.957 4.527 -0.046 0.000 0.348 77 F C 1.150 177.031 175.800 0.135 0.000 1.124 77 F CA -0.891 57.101 58.000 -0.013 0.000 1.008 77 F CB 1.499 40.328 39.000 -0.285 0.000 1.139 77 F HN 0.538 nan 8.300 nan 0.000 0.452 78 T N -0.413 114.351 114.554 0.350 0.000 2.875 78 T HA 0.438 4.761 4.350 -0.044 0.000 0.284 78 T C -0.411 174.544 174.700 0.426 0.000 0.995 78 T CA -1.039 61.250 62.100 0.315 0.000 1.060 78 T CB 1.265 70.250 68.868 0.195 0.000 0.967 78 T HN 0.342 nan 8.240 nan 0.000 0.476 79 D N 1.219 121.817 120.400 0.331 0.000 2.377 79 D HA 0.523 5.137 4.640 -0.044 0.000 0.245 79 D C 0.800 177.140 176.300 0.067 0.000 1.196 79 D CA -0.042 54.088 54.000 0.216 0.000 0.962 79 D CB 0.713 41.619 40.800 0.176 0.000 1.127 79 D HN 0.868 nan 8.370 nan 0.000 0.471 80 T N -3.540 110.973 114.554 -0.067 0.000 2.778 80 T HA 0.251 4.575 4.350 -0.044 0.000 0.293 80 T C 0.739 175.391 174.700 -0.081 0.000 1.144 80 T CA -0.839 61.225 62.100 -0.060 0.000 1.010 80 T CB 1.264 70.085 68.868 -0.078 0.000 1.325 80 T HN 0.220 nan 8.240 nan 0.000 0.515 81 E N 0.428 120.591 120.200 -0.063 0.000 2.208 81 E HA -0.170 4.154 4.350 -0.044 0.000 0.202 81 E C 0.160 176.702 176.600 -0.097 0.000 1.014 81 E CA 1.458 57.820 56.400 -0.063 0.000 0.819 81 E CB -0.020 29.647 29.700 -0.056 0.000 0.735 81 E HN 0.598 nan 8.360 nan 0.000 0.469 82 D N -0.563 119.742 120.400 -0.159 0.000 2.256 82 D HA 0.073 4.687 4.640 -0.044 0.000 0.240 82 D C -1.810 174.337 176.300 -0.254 0.000 1.062 82 D CA -2.403 51.476 54.000 -0.202 0.000 0.832 82 D CB 1.638 42.269 40.800 -0.281 0.000 1.135 82 D HN -0.196 nan 8.370 nan 0.000 0.484 83 P HA -0.038 nan 4.420 nan 0.000 0.225 83 P C 0.562 177.772 177.300 -0.149 0.000 1.148 83 P CA 0.490 63.542 63.100 -0.081 0.000 0.779 83 P CB 0.349 32.089 31.700 0.066 0.000 0.780 84 A N -0.871 121.773 122.820 -0.292 0.000 2.348 84 A HA 0.161 4.454 4.320 -0.044 0.000 0.224 84 A C 0.778 178.040 177.584 -0.536 0.000 1.227 84 A CA 0.057 51.850 52.037 -0.407 0.000 0.885 84 A CB -0.148 18.683 19.000 -0.282 0.000 0.933 84 A HN 0.088 nan 8.150 nan 0.000 0.506 85 K N -0.058 119.908 120.400 -0.723 0.000 2.323 85 K HA 0.637 4.931 4.320 -0.044 0.000 0.259 85 K C -1.684 174.585 176.600 -0.552 0.000 0.947 85 K CA -0.222 55.770 56.287 -0.490 0.000 0.819 85 K CB 1.531 33.692 32.500 -0.565 0.000 1.109 85 K HN 0.219 nan 8.250 nan 0.000 0.429 86 F N 0.786 120.926 119.950 0.318 0.000 2.611 86 F HA 0.431 4.929 4.527 -0.047 0.000 0.324 86 F C 0.330 176.345 175.800 0.358 0.000 1.061 86 F CA -1.185 57.013 58.000 0.329 0.000 0.954 86 F CB 1.248 40.496 39.000 0.414 0.000 1.301 86 F HN -0.011 nan 8.300 nan 0.000 0.482 87 K N 2.287 122.968 120.400 0.468 0.000 2.234 87 K HA 0.362 4.656 4.320 -0.044 0.000 0.277 87 K C -0.889 175.873 176.600 0.269 0.000 1.038 87 K CA -0.273 56.209 56.287 0.325 0.000 0.888 87 K CB 1.577 34.206 32.500 0.216 0.000 1.091 87 K HN 0.713 nan 8.250 nan 0.000 0.467 88 M N 3.639 123.360 119.600 0.201 0.000 2.088 88 M HA 0.193 4.646 4.480 -0.044 0.000 0.346 88 M C -0.615 175.684 176.300 -0.001 0.000 1.111 88 M CA -0.647 54.608 55.300 -0.075 0.000 1.017 88 M CB 0.637 33.172 32.600 -0.107 0.000 1.568 88 M HN 0.185 nan 8.290 nan 0.000 0.445 89 K N 5.460 125.798 120.400 -0.105 0.000 2.211 89 K HA 0.441 4.735 4.320 -0.044 0.000 0.275 89 K C -1.841 174.690 176.600 -0.114 0.000 1.024 89 K CA -0.191 56.088 56.287 -0.014 0.000 0.887 89 K CB 0.718 33.249 32.500 0.053 0.000 1.084 89 K HN 0.567 nan 8.250 nan 0.000 0.463 90 Y N 1.635 121.829 120.300 -0.177 0.000 2.571 90 Y HA 0.813 5.337 4.550 -0.042 0.000 0.341 90 Y C -1.596 174.253 175.900 -0.087 0.000 1.076 90 Y CA -1.364 56.506 58.100 -0.383 0.000 1.029 90 Y CB 0.952 39.219 38.460 -0.323 0.000 1.308 90 Y HN 0.661 nan 8.280 nan 0.000 0.461 91 W N 0.847 122.126 121.300 -0.036 0.000 2.989 91 W HA 0.836 5.471 4.660 -0.042 0.000 0.344 91 W C -1.201 175.325 176.519 0.010 0.000 1.233 91 W CA -1.806 55.480 57.345 -0.100 0.000 1.187 91 W CB 0.803 30.181 29.460 -0.136 0.000 1.443 91 W HN 0.895 nan 8.180 nan 0.000 0.573 92 G N 0.404 109.375 108.800 0.285 0.000 2.437 92 G HA2 0.449 4.383 3.960 -0.044 0.000 0.319 92 G HA3 0.449 4.383 3.960 -0.044 0.000 0.319 92 G C 0.531 175.626 174.900 0.325 0.000 1.158 92 G CA -0.379 44.843 45.100 0.203 0.000 0.899 92 G HN 1.501 nan 8.290 nan 0.000 0.502 93 V N -0.655 119.389 119.914 0.216 0.000 2.392 93 V HA 0.133 4.227 4.120 -0.044 0.000 0.249 93 V C 1.518 177.710 176.094 0.164 0.000 1.059 93 V CA 1.653 64.078 62.300 0.208 0.000 1.051 93 V CB -1.048 30.859 31.823 0.139 0.000 0.658 93 V HN 0.960 nan 8.190 nan 0.000 0.455 94 A N 1.084 123.986 122.820 0.135 0.000 2.362 94 A HA 0.562 4.856 4.320 -0.044 0.000 0.276 94 A C 1.497 179.157 177.584 0.127 0.000 1.153 94 A CA 0.354 52.495 52.037 0.174 0.000 0.813 94 A CB 0.729 19.859 19.000 0.216 0.000 1.081 94 A HN 0.905 nan 8.150 nan 0.000 0.507 95 S N 2.247 118.064 115.700 0.196 0.000 2.453 95 S HA -0.140 4.303 4.470 -0.044 0.000 0.231 95 S C 1.369 176.066 174.600 0.162 0.000 1.005 95 S CA 1.203 59.481 58.200 0.129 0.000 0.949 95 S CB -0.827 62.421 63.200 0.081 0.000 0.774 95 S HN 1.078 nan 8.310 nan 0.000 0.510 96 F N 1.235 121.238 119.950 0.088 0.000 2.641 96 F HA 0.398 4.899 4.527 -0.043 0.000 0.298 96 F C 0.465 176.331 175.800 0.109 0.000 1.146 96 F CA -0.547 57.514 58.000 0.101 0.000 1.464 96 F CB -0.551 38.536 39.000 0.145 0.000 1.101 96 F HN 0.040 nan 8.300 nan 0.000 0.585 97 L N 1.746 122.722 121.223 -0.412 0.000 2.395 97 L HA 0.137 4.451 4.340 -0.044 0.000 0.269 97 L C 0.721 177.505 176.870 -0.143 0.000 1.133 97 L CA -0.535 54.151 54.840 -0.257 0.000 0.812 97 L CB 0.686 42.651 42.059 -0.156 0.000 1.125 97 L HN 0.184 nan 8.230 nan 0.000 0.452 98 Q N 2.306 121.925 119.800 -0.301 0.000 2.368 98 Q HA -0.074 4.239 4.340 -0.044 0.000 0.331 98 Q C -0.961 174.843 176.000 -0.326 0.000 1.086 98 Q CA 0.513 56.034 55.803 -0.471 0.000 1.031 98 Q CB 0.488 28.570 28.738 -1.094 0.000 1.125 98 Q HN 0.443 nan 8.270 nan 0.000 0.389 99 K N 2.091 122.301 120.400 -0.316 0.000 2.295 99 K HA 0.948 5.241 4.320 -0.044 0.000 0.239 99 K C -0.294 175.862 176.600 -0.739 0.000 0.991 99 K CA -0.291 55.715 56.287 -0.468 0.000 0.845 99 K CB 1.770 34.149 32.500 -0.201 0.000 1.197 99 K HN 0.689 nan 8.250 nan 0.000 0.441 100 G N -0.339 107.819 108.800 -1.070 0.000 2.321 100 G HA2 0.338 4.272 3.960 -0.044 0.000 0.296 100 G HA3 0.338 4.272 3.960 -0.044 0.000 0.296 100 G C -1.901 172.751 174.900 -0.414 0.000 1.287 100 G CA -0.880 43.812 45.100 -0.679 0.000 0.846 100 G HN 0.702 nan 8.290 nan 0.000 0.508 101 N N 0.337 119.039 118.700 0.003 0.000 2.594 101 N HA 0.480 5.193 4.740 -0.044 0.000 0.280 101 N C -2.032 173.589 175.510 0.185 0.000 1.156 101 N CA -0.460 52.659 53.050 0.115 0.000 0.831 101 N CB 1.719 40.233 38.487 0.045 0.000 1.379 101 N HN 0.372 nan 8.380 nan 0.000 0.536 102 D N 1.028 121.579 120.400 0.251 0.000 2.481 102 D HA 0.267 4.880 4.640 -0.044 0.000 0.244 102 D C -0.680 175.711 176.300 0.151 0.000 1.057 102 D CA -0.269 53.843 54.000 0.188 0.000 0.848 102 D CB 1.421 42.373 40.800 0.253 0.000 1.388 102 D HN 0.398 nan 8.370 nan 0.000 0.475 103 D N 0.331 120.757 120.400 0.044 0.000 2.449 103 D HA 0.063 4.676 4.640 -0.044 0.000 0.236 103 D C -0.108 176.231 176.300 0.064 0.000 1.149 103 D CA 0.813 54.845 54.000 0.054 0.000 0.878 103 D CB 0.317 41.022 40.800 -0.159 0.000 1.198 103 D HN 0.323 nan 8.370 nan 0.000 0.446 104 H N 1.046 120.253 119.070 0.229 0.000 3.078 104 H HA 0.301 4.835 4.556 -0.037 0.000 0.319 104 H C -1.456 174.198 175.328 0.542 0.000 0.995 104 H CA -0.792 55.441 56.048 0.309 0.000 1.417 104 H CB 0.345 30.415 29.762 0.512 0.000 1.598 104 H HN 0.213 nan 8.280 nan 0.000 0.515 105 W N 5.945 127.145 121.300 -0.166 0.000 2.475 105 W HA 0.356 4.982 4.660 -0.057 0.000 0.317 105 W C -0.765 175.621 176.519 -0.222 0.000 1.046 105 W CA -1.437 55.851 57.345 -0.094 0.000 1.215 105 W CB 0.471 29.949 29.460 0.031 0.000 1.335 105 W HN 0.485 nan 8.180 nan 0.000 0.471 106 I N 3.754 124.262 120.570 -0.103 0.000 2.311 106 I HA -0.014 4.130 4.170 -0.044 0.000 0.297 106 I C 1.092 177.120 176.117 -0.149 0.000 1.131 106 I CA 0.248 61.369 61.300 -0.299 0.000 1.289 106 I CB 0.300 37.808 38.000 -0.820 0.000 1.446 106 I HN 0.226 nan 8.210 nan 0.000 0.524 107 V N 3.764 123.663 119.914 -0.024 0.000 2.307 107 V HA -0.089 4.005 4.120 -0.044 0.000 0.245 107 V C 0.628 176.710 176.094 -0.020 0.000 1.045 107 V CA 1.599 63.901 62.300 0.003 0.000 1.024 107 V CB -0.409 31.426 31.823 0.020 0.000 0.651 107 V HN 0.802 nan 8.190 nan 0.000 0.449 108 D N -2.478 117.920 120.400 -0.002 0.000 2.654 108 D HA 0.519 5.133 4.640 -0.044 0.000 0.231 108 D C -0.895 175.400 176.300 -0.010 0.000 1.239 108 D CA 0.025 54.043 54.000 0.031 0.000 0.790 108 D CB 2.361 43.240 40.800 0.133 0.000 1.480 108 D HN 0.106 nan 8.370 nan 0.000 0.442 109 T N 0.017 114.468 114.554 -0.172 0.000 2.830 109 T HA 0.407 4.731 4.350 -0.044 0.000 0.322 109 T C -1.406 172.897 174.700 -0.662 0.000 1.501 109 T CA -0.495 61.300 62.100 -0.509 0.000 1.036 109 T CB 1.116 69.777 68.868 -0.345 0.000 1.379 109 T HN 0.390 nan 8.240 nan 0.000 0.493 110 D N 0.959 120.892 120.400 -0.777 0.000 2.479 110 D HA 0.154 4.768 4.640 -0.044 0.000 0.218 110 D C 0.661 176.949 176.300 -0.019 0.000 1.177 110 D CA -0.167 53.636 54.000 -0.328 0.000 0.830 110 D CB -0.403 40.295 40.800 -0.169 0.000 1.014 110 D HN 0.662 nan 8.370 nan 0.000 0.503 111 Y N 0.026 120.380 120.300 0.091 0.000 3.300 111 Y HA -0.335 4.192 4.550 -0.039 0.000 0.453 111 Y C 1.095 177.016 175.900 0.035 0.000 1.180 111 Y CA 1.667 59.880 58.100 0.188 0.000 2.522 111 Y CB -1.615 36.901 38.460 0.095 0.000 0.854 111 Y HN 0.187 nan 8.280 nan 0.000 0.511 112 D N -1.374 119.103 120.400 0.130 0.000 2.355 112 D HA 0.152 4.766 4.640 -0.044 0.000 0.206 112 D C 1.644 177.940 176.300 -0.007 0.000 1.010 112 D CA 1.516 55.519 54.000 0.005 0.000 0.875 112 D CB 0.140 40.963 40.800 0.038 0.000 0.966 112 D HN 0.599 nan 8.370 nan 0.000 0.512 113 T N -1.412 113.204 114.554 0.102 0.000 3.232 113 T HA 0.126 4.450 4.350 -0.044 0.000 0.259 113 T C 0.039 174.993 174.700 0.423 0.000 0.987 113 T CA -0.097 62.127 62.100 0.207 0.000 1.096 113 T CB 0.660 69.687 68.868 0.266 0.000 1.131 113 T HN 0.172 nan 8.240 nan 0.000 0.445 114 Y N 0.640 121.177 120.300 0.396 0.000 2.588 114 Y HA 0.867 5.391 4.550 -0.043 0.000 0.343 114 Y C -1.423 174.586 175.900 0.181 0.000 1.065 114 Y CA -2.263 56.055 58.100 0.364 0.000 1.038 114 Y CB 1.165 39.727 38.460 0.170 0.000 1.297 114 Y HN 0.238 nan 8.280 nan 0.000 0.467 115 A N 1.578 124.448 122.820 0.084 0.000 2.475 115 A HA 0.788 5.081 4.320 -0.044 0.000 0.301 115 A C -2.043 175.649 177.584 0.180 0.000 1.059 115 A CA -0.855 51.142 52.037 -0.067 0.000 0.710 115 A CB 1.677 20.391 19.000 -0.476 0.000 1.288 115 A HN 0.845 nan 8.150 nan 0.000 0.408 116 V N 2.901 122.909 119.914 0.158 0.000 2.378 116 V HA 0.467 4.561 4.120 -0.044 0.000 0.288 116 V C -0.054 176.097 176.094 0.096 0.000 1.016 116 V CA -0.574 61.796 62.300 0.117 0.000 0.840 116 V CB 1.310 33.180 31.823 0.078 0.000 0.994 116 V HN 0.938 nan 8.190 nan 0.000 0.431 117 Q N 3.789 123.673 119.800 0.139 0.000 2.215 117 Q HA 0.509 4.822 4.340 -0.044 0.000 0.256 117 Q C -2.086 173.998 176.000 0.141 0.000 0.972 117 Q CA -0.558 55.303 55.803 0.098 0.000 0.889 117 Q CB 2.565 31.419 28.738 0.192 0.000 1.281 117 Q HN 0.739 nan 8.270 nan 0.000 0.456 118 Y N 0.065 120.289 120.300 -0.127 0.000 2.513 118 Y HA 0.445 4.976 4.550 -0.031 0.000 0.340 118 Y C -1.657 173.968 175.900 -0.459 0.000 1.055 118 Y CA -0.466 57.510 58.100 -0.207 0.000 1.020 118 Y CB 2.163 40.577 38.460 -0.077 0.000 1.301 118 Y HN 0.572 nan 8.280 nan 0.000 0.453 119 S N 4.821 119.701 115.700 -1.366 0.000 2.614 119 S HA 0.483 4.927 4.470 -0.044 0.000 0.288 119 S C -1.727 172.053 174.600 -1.368 0.000 1.137 119 S CA -0.537 56.861 58.200 -1.337 0.000 0.992 119 S CB 0.658 62.951 63.200 -1.512 0.000 1.026 119 S HN 0.889 nan 8.310 nan 0.000 0.486 120 C N 6.125 124.805 119.300 -1.032 0.000 2.255 120 C HA 0.586 5.019 4.460 -0.044 0.000 0.326 120 C C 1.389 176.167 174.990 -0.353 0.000 1.258 120 C CA -0.436 58.209 59.018 -0.622 0.000 1.676 120 C CB -0.403 27.087 27.740 -0.418 0.000 2.314 120 C HN 1.150 nan 8.230 nan 0.000 0.509 121 R N 2.296 122.661 120.500 -0.225 0.000 2.237 121 R HA 0.366 4.680 4.340 -0.044 0.000 0.195 121 R C -0.590 175.674 176.300 -0.060 0.000 0.956 121 R CA 0.353 56.395 56.100 -0.096 0.000 1.029 121 R CB 0.294 30.584 30.300 -0.017 0.000 0.972 121 R HN 0.622 nan 8.270 nan 0.000 0.493 122 L N 0.551 121.735 121.223 -0.065 0.000 2.549 122 L HA 0.354 4.668 4.340 -0.044 0.000 0.259 122 L C -1.881 174.969 176.870 -0.033 0.000 0.934 122 L CA -0.601 54.217 54.840 -0.036 0.000 0.865 122 L CB 1.955 44.001 42.059 -0.022 0.000 1.352 122 L HN -0.206 nan 8.230 nan 0.000 0.410 123 L N 3.208 124.418 121.223 -0.022 0.000 2.325 123 L HA 0.529 4.842 4.340 -0.044 0.000 0.278 123 L C 0.033 176.897 176.870 -0.010 0.000 1.023 123 L CA -0.329 54.501 54.840 -0.017 0.000 0.811 123 L CB 1.623 43.673 42.059 -0.016 0.000 1.249 123 L HN 0.718 nan 8.230 nan 0.000 0.431 124 N N 1.557 120.252 118.700 -0.008 0.000 2.445 124 N HA 0.286 5.000 4.740 -0.044 0.000 0.264 124 N C 1.072 176.578 175.510 -0.007 0.000 1.227 124 N CA -0.609 52.437 53.050 -0.005 0.000 0.963 124 N CB 1.160 39.646 38.487 -0.002 0.000 1.188 124 N HN 0.479 nan 8.380 nan 0.000 0.491 125 L N 0.497 121.717 121.223 -0.006 0.000 2.376 125 L HA -0.092 4.222 4.340 -0.044 0.000 0.219 125 L C 0.967 177.832 176.870 -0.008 0.000 1.133 125 L CA 0.879 55.716 54.840 -0.006 0.000 0.816 125 L CB -0.251 41.806 42.059 -0.004 0.000 0.933 125 L HN 0.672 nan 8.230 nan 0.000 0.449 126 D N -1.361 119.033 120.400 -0.009 0.000 2.336 126 D HA 0.046 4.659 4.640 -0.044 0.000 0.229 126 D C 1.489 177.776 176.300 -0.022 0.000 1.061 126 D CA 0.712 54.705 54.000 -0.012 0.000 0.875 126 D CB 0.075 40.870 40.800 -0.009 0.000 0.904 126 D HN 0.166 nan 8.370 nan 0.000 0.525 127 G N -0.012 108.774 108.800 -0.025 0.000 2.176 127 G HA2 -0.280 3.653 3.960 -0.044 0.000 0.253 127 G HA3 -0.280 3.653 3.960 -0.044 0.000 0.253 127 G C 0.548 175.412 174.900 -0.060 0.000 0.979 127 G CA 0.514 45.589 45.100 -0.041 0.000 0.641 127 G HN 0.793 nan 8.290 nan 0.000 0.530 128 T N -2.046 112.486 114.554 -0.036 0.000 2.849 128 T HA 0.496 4.820 4.350 -0.044 0.000 0.284 128 T C 0.870 175.571 174.700 0.002 0.000 1.004 128 T CA -0.003 62.086 62.100 -0.020 0.000 1.021 128 T CB 1.851 70.725 68.868 0.010 0.000 1.013 128 T HN 1.197 nan 8.240 nan 0.000 0.527 129 C N 1.555 120.881 119.300 0.044 0.000 2.435 129 C HA 0.731 5.164 4.460 -0.044 0.000 0.375 129 C C 1.539 176.547 174.990 0.031 0.000 1.281 129 C CA 0.049 59.099 59.018 0.053 0.000 1.963 129 C CB -0.920 26.910 27.740 0.150 0.000 2.490 129 C HN 1.050 nan 8.230 nan 0.000 0.557 130 A N 3.264 126.087 122.820 0.005 0.000 2.115 130 A HA 0.297 4.590 4.320 -0.044 0.000 0.211 130 A C 0.235 177.813 177.584 -0.009 0.000 1.169 130 A CA 0.635 52.671 52.037 -0.001 0.000 0.787 130 A CB -0.004 18.993 19.000 -0.005 0.000 0.858 130 A HN 0.868 nan 8.150 nan 0.000 0.474 131 D N -0.527 119.859 120.400 -0.024 0.000 2.591 131 D HA 0.443 5.056 4.640 -0.044 0.000 0.222 131 D C -1.014 175.237 176.300 -0.081 0.000 1.360 131 D CA 0.251 54.230 54.000 -0.035 0.000 0.967 131 D CB 1.305 42.092 40.800 -0.022 0.000 1.456 131 D HN 0.180 nan 8.370 nan 0.000 0.588 132 S N 1.726 117.365 115.700 -0.101 0.000 2.569 132 S HA 0.835 5.279 4.470 -0.044 0.000 0.280 132 S C -0.991 173.507 174.600 -0.169 0.000 1.111 132 S CA -0.928 57.120 58.200 -0.254 0.000 0.887 132 S CB 1.281 64.331 63.200 -0.249 0.000 1.095 132 S HN 0.452 nan 8.310 nan 0.000 0.476 133 Y N -0.943 119.142 120.300 -0.359 0.000 2.570 133 Y HA 0.882 5.407 4.550 -0.043 0.000 0.345 133 Y C -0.399 175.310 175.900 -0.319 0.000 1.014 133 Y CA -0.953 56.952 58.100 -0.325 0.000 1.063 133 Y CB 1.678 39.979 38.460 -0.264 0.000 1.272 133 Y HN 0.847 nan 8.280 nan 0.000 0.477 134 S N 2.306 117.916 115.700 -0.151 0.000 2.572 134 S HA 0.667 5.111 4.470 -0.044 0.000 0.274 134 S C -1.982 172.602 174.600 -0.027 0.000 1.150 134 S CA -0.579 57.607 58.200 -0.023 0.000 0.944 134 S CB 0.380 63.647 63.200 0.112 0.000 1.071 134 S HN 0.574 nan 8.310 nan 0.000 0.479 135 F N 2.784 122.767 119.950 0.054 0.000 2.450 135 F HA 0.626 5.130 4.527 -0.038 0.000 0.332 135 F C 0.073 175.721 175.800 -0.254 0.000 1.093 135 F CA -0.669 57.228 58.000 -0.172 0.000 1.003 135 F CB 2.044 40.710 39.000 -0.558 0.000 1.151 135 F HN 0.319 nan 8.300 nan 0.000 0.474 136 V N 4.290 124.160 119.914 -0.073 0.000 2.370 136 V HA 0.374 4.468 4.120 -0.044 0.000 0.283 136 V C -0.502 175.514 176.094 -0.129 0.000 1.023 136 V CA -0.775 61.473 62.300 -0.086 0.000 0.857 136 V CB 0.917 32.690 31.823 -0.083 0.000 0.985 136 V HN 0.510 nan 8.190 nan 0.000 0.443 137 F N 2.332 122.395 119.950 0.189 0.000 2.523 137 F HA 0.737 5.242 4.527 -0.037 0.000 0.329 137 F C 0.507 176.542 175.800 0.391 0.000 1.061 137 F CA -0.441 57.713 58.000 0.257 0.000 0.967 137 F CB 2.225 41.259 39.000 0.057 0.000 1.218 137 F HN 0.462 nan 8.300 nan 0.000 0.480 138 S N 0.597 116.754 115.700 0.762 0.000 2.569 138 S HA 0.441 4.884 4.470 -0.044 0.000 0.280 138 S C 0.519 175.443 174.600 0.541 0.000 1.111 138 S CA -0.871 57.704 58.200 0.624 0.000 0.887 138 S CB 1.669 65.084 63.200 0.358 0.000 1.095 138 S HN 0.614 nan 8.310 nan 0.000 0.476 139 R N 1.303 121.919 120.500 0.193 0.000 2.189 139 R HA 0.123 4.437 4.340 -0.044 0.000 0.218 139 R C -0.237 176.105 176.300 0.069 0.000 1.074 139 R CA 0.637 56.675 56.100 -0.105 0.000 0.991 139 R CB -0.695 29.415 30.300 -0.317 0.000 0.883 139 R HN 0.699 nan 8.270 nan 0.000 0.457 140 D N 0.112 120.544 120.400 0.053 0.000 2.549 140 D HA 0.170 4.783 4.640 -0.044 0.000 0.251 140 D C -1.915 174.277 176.300 -0.181 0.000 1.153 140 D CA -2.499 51.447 54.000 -0.090 0.000 0.861 140 D CB 2.067 42.836 40.800 -0.052 0.000 1.207 140 D HN -0.188 nan 8.370 nan 0.000 0.543 141 P HA -0.063 nan 4.420 nan 0.000 0.226 141 P C 0.570 177.713 177.300 -0.262 0.000 1.153 141 P CA 0.512 63.275 63.100 -0.563 0.000 0.777 141 P CB 0.501 31.605 31.700 -0.993 0.000 0.794 142 N N -0.236 118.356 118.700 -0.181 0.000 2.354 142 N HA 0.047 4.760 4.740 -0.044 0.000 0.179 142 N C 1.422 176.907 175.510 -0.041 0.000 1.021 142 N CA 1.415 54.408 53.050 -0.094 0.000 0.887 142 N CB 0.208 38.648 38.487 -0.079 0.000 0.974 142 N HN 0.253 nan 8.380 nan 0.000 0.437 143 G N -0.381 108.404 108.800 -0.024 0.000 2.350 143 G HA2 0.242 4.175 3.960 -0.044 0.000 0.276 143 G HA3 0.242 4.175 3.960 -0.044 0.000 0.276 143 G C -1.997 172.923 174.900 0.032 0.000 1.313 143 G CA -0.826 44.281 45.100 0.012 0.000 0.903 143 G HN 0.006 nan 8.290 nan 0.000 0.490 144 L N 1.797 123.039 121.223 0.032 0.000 2.362 144 L HA 0.563 4.876 4.340 -0.044 0.000 0.271 144 L C -1.785 175.099 176.870 0.023 0.000 1.002 144 L CA -1.835 53.032 54.840 0.044 0.000 0.818 144 L CB 2.273 44.355 42.059 0.039 0.000 1.298 144 L HN 0.472 nan 8.230 nan 0.000 0.420 145 P HA 0.162 nan 4.420 nan 0.000 0.269 145 P C -2.379 174.921 177.300 -0.000 0.000 1.215 145 P CA -1.264 61.847 63.100 0.018 0.000 0.780 145 P CB 0.275 31.994 31.700 0.032 0.000 0.898 146 P HA -0.209 nan 4.420 nan 0.000 0.216 146 P C 1.171 178.452 177.300 -0.032 0.000 1.150 146 P CA 1.652 64.739 63.100 -0.021 0.000 0.843 146 P CB 0.054 31.745 31.700 -0.014 0.000 0.787 147 E N -0.239 119.951 120.200 -0.017 0.000 2.077 147 E HA -0.145 4.178 4.350 -0.044 0.000 0.193 147 E C 2.143 178.708 176.600 -0.058 0.000 0.989 147 E CA 1.601 57.989 56.400 -0.020 0.000 0.800 147 E CB -1.313 28.394 29.700 0.013 0.000 0.746 147 E HN 0.182 nan 8.360 nan 0.000 0.452 148 A N 0.818 123.606 122.820 -0.054 0.000 1.873 148 A HA -0.267 4.026 4.320 -0.044 0.000 0.215 148 A C 2.257 179.680 177.584 -0.269 0.000 1.186 148 A CA 1.769 53.702 52.037 -0.174 0.000 0.616 148 A CB -0.679 18.318 19.000 -0.006 0.000 0.823 148 A HN 0.238 nan 8.150 nan 0.000 0.442 149 Q N -0.006 119.706 119.800 -0.147 0.000 2.135 149 Q HA -0.207 4.106 4.340 -0.044 0.000 0.204 149 Q C 2.057 177.960 176.000 -0.161 0.000 0.981 149 Q CA 2.281 57.998 55.803 -0.143 0.000 0.856 149 Q CB -0.212 28.475 28.738 -0.085 0.000 0.902 149 Q HN 0.661 nan 8.270 nan 0.000 0.425 150 K N -0.256 120.062 120.400 -0.136 0.000 2.025 150 K HA -0.122 4.171 4.320 -0.044 0.000 0.207 150 K C 1.976 178.489 176.600 -0.144 0.000 1.049 150 K CA 1.426 57.644 56.287 -0.115 0.000 0.933 150 K CB -0.163 32.290 32.500 -0.079 0.000 0.714 150 K HN 0.284 nan 8.250 nan 0.000 0.438 151 I N 0.634 121.089 120.570 -0.192 0.000 2.127 151 I HA -0.311 3.833 4.170 -0.044 0.000 0.241 151 I C 2.278 178.238 176.117 -0.262 0.000 1.075 151 I CA 1.048 62.216 61.300 -0.220 0.000 1.334 151 I CB -0.311 37.508 38.000 -0.302 0.000 1.040 151 I HN -0.037 nan 8.210 nan 0.000 0.405 152 V N 0.872 120.564 119.914 -0.369 0.000 2.278 152 V HA -0.320 3.773 4.120 -0.044 0.000 0.251 152 V C 2.667 178.622 176.094 -0.232 0.000 1.062 152 V CA 1.866 63.982 62.300 -0.306 0.000 1.038 152 V CB -0.798 30.842 31.823 -0.305 0.000 0.646 152 V HN 0.374 nan 8.190 nan 0.000 0.447 153 R N -0.512 119.870 120.500 -0.197 0.000 2.081 153 R HA -0.177 4.137 4.340 -0.044 0.000 0.235 153 R C 2.298 178.518 176.300 -0.133 0.000 1.131 153 R CA 1.528 57.531 56.100 -0.161 0.000 0.960 153 R CB -0.616 29.611 30.300 -0.122 0.000 0.856 153 R HN 0.613 nan 8.270 nan 0.000 0.436 154 Q N 0.384 120.111 119.800 -0.123 0.000 2.181 154 Q HA -0.136 4.177 4.340 -0.044 0.000 0.205 154 Q C 1.838 177.772 176.000 -0.110 0.000 0.980 154 Q CA 1.254 56.998 55.803 -0.099 0.000 0.862 154 Q CB 0.185 28.871 28.738 -0.087 0.000 0.905 154 Q HN 0.160 nan 8.270 nan 0.000 0.429 155 R N -0.025 120.398 120.500 -0.129 0.000 2.119 155 R HA -0.043 4.270 4.340 -0.044 0.000 0.222 155 R C 2.096 178.306 176.300 -0.149 0.000 1.088 155 R CA 0.868 56.888 56.100 -0.134 0.000 0.984 155 R CB -0.323 29.912 30.300 -0.108 0.000 0.884 155 R HN 0.446 nan 8.270 nan 0.000 0.447 156 Q N 0.562 120.277 119.800 -0.141 0.000 2.084 156 Q HA -0.184 4.129 4.340 -0.044 0.000 0.202 156 Q C 1.979 177.944 176.000 -0.058 0.000 0.978 156 Q CA 1.593 57.351 55.803 -0.074 0.000 0.844 156 Q CB -0.055 28.585 28.738 -0.162 0.000 0.898 156 Q HN 0.413 nan 8.270 nan 0.000 0.426 157 E N 1.110 121.260 120.200 -0.084 0.000 2.077 157 E HA -0.219 4.104 4.350 -0.044 0.000 0.193 157 E C 1.459 177.994 176.600 -0.108 0.000 0.989 157 E CA 1.096 57.453 56.400 -0.071 0.000 0.800 157 E CB 0.151 29.814 29.700 -0.062 0.000 0.746 157 E HN 0.300 nan 8.360 nan 0.000 0.452 158 E N -0.251 119.853 120.200 -0.160 0.000 2.347 158 E HA -0.076 4.247 4.350 -0.044 0.000 0.196 158 E C 1.456 177.756 176.600 -0.500 0.000 1.008 158 E CA 0.475 56.741 56.400 -0.223 0.000 0.852 158 E CB 0.149 29.725 29.700 -0.207 0.000 0.783 158 E HN 0.318 nan 8.360 nan 0.000 0.505 159 L N -0.435 120.447 121.223 -0.567 0.000 2.611 159 L HA 0.077 4.391 4.340 -0.044 0.000 0.229 159 L C 0.180 176.801 176.870 -0.414 0.000 1.137 159 L CA -0.365 53.893 54.840 -0.970 0.000 0.901 159 L CB 0.079 41.707 42.059 -0.719 0.000 1.098 159 L HN 0.210 nan 8.230 nan 0.000 0.456 160 c N 0.033 118.522 118.600 -0.185 0.000 4.365 160 c HA -0.174 4.369 4.570 -0.044 0.000 0.299 160 c C 1.347 175.437 174.090 -0.001 0.000 1.409 160 c CA 0.200 56.516 56.329 -0.021 0.000 2.007 160 c CB -2.944 39.613 42.510 0.078 0.000 1.264 160 c HN 0.535 nan 8.230 nan 0.000 0.777 161 L N -0.742 120.480 121.223 -0.001 0.000 2.906 161 L HA 0.347 4.661 4.340 -0.044 0.000 0.255 161 L C 1.548 178.493 176.870 0.125 0.000 1.166 161 L CA 0.414 55.282 54.840 0.046 0.000 0.977 161 L CB -0.146 41.932 42.059 0.033 0.000 1.313 161 L HN 0.509 nan 8.230 nan 0.000 0.549 162 A N 0.886 123.753 122.820 0.078 0.000 2.608 162 A HA 0.003 4.296 4.320 -0.044 0.000 0.239 162 A C 1.112 178.741 177.584 0.076 0.000 1.018 162 A CA 0.544 52.620 52.037 0.065 0.000 0.766 162 A CB -0.228 18.781 19.000 0.015 0.000 0.928 162 A HN 0.667 nan 8.150 nan 0.000 0.512 163 R N 0.241 120.792 120.500 0.086 0.000 4.000 163 R HA -0.214 4.099 4.340 -0.044 0.000 0.362 163 R C 0.585 176.934 176.300 0.082 0.000 1.183 163 R CA 1.748 57.888 56.100 0.068 0.000 1.011 163 R CB -1.619 28.699 30.300 0.029 0.000 1.501 163 R HN 0.901 nan 8.270 nan 0.000 0.553 164 Q N -0.727 119.149 119.800 0.127 0.000 2.219 164 Q HA 0.148 4.461 4.340 -0.044 0.000 0.209 164 Q C -0.629 175.348 176.000 -0.040 0.000 0.854 164 Q CA 0.067 55.876 55.803 0.010 0.000 0.960 164 Q CB 0.595 29.288 28.738 -0.076 0.000 1.116 164 Q HN 0.335 nan 8.270 nan 0.000 0.500 165 Y N 0.637 120.905 120.300 -0.054 0.000 2.308 165 Y HA 0.284 4.774 4.550 -0.101 0.000 0.329 165 Y C 0.419 176.280 175.900 -0.064 0.000 1.111 165 Y CA -0.756 57.301 58.100 -0.071 0.000 1.179 165 Y CB 0.929 39.346 38.460 -0.072 0.000 1.201 165 Y HN -0.068 nan 8.280 nan 0.000 0.483 166 R N 2.994 123.523 120.500 0.049 0.000 2.404 166 R HA 0.441 4.755 4.340 -0.044 0.000 0.291 166 R C -1.272 175.047 176.300 0.032 0.000 1.025 166 R CA -0.872 55.235 56.100 0.011 0.000 0.991 166 R CB 0.725 30.998 30.300 -0.045 0.000 1.053 166 R HN 0.728 nan 8.270 nan 0.000 0.479 167 L N 4.733 125.971 121.223 0.025 0.000 2.349 167 L HA 0.291 4.605 4.340 -0.044 0.000 0.275 167 L C -0.765 176.121 176.870 0.027 0.000 1.115 167 L CA -0.069 54.792 54.840 0.035 0.000 0.820 167 L CB 0.838 42.915 42.059 0.030 0.000 1.135 167 L HN 0.535 nan 8.230 nan 0.000 0.445 168 I N 6.260 126.865 120.570 0.058 0.000 2.315 168 I HA 0.217 4.360 4.170 -0.044 0.000 0.291 168 I C -0.066 176.067 176.117 0.027 0.000 1.006 168 I CA -0.370 60.948 61.300 0.030 0.000 1.265 168 I CB 1.296 39.350 38.000 0.089 0.000 1.387 168 I HN 0.273 nan 8.210 nan 0.000 0.475 169 V N 7.603 127.481 119.914 -0.059 0.000 2.546 169 V HA 0.158 4.252 4.120 -0.044 0.000 0.284 169 V C -0.400 175.598 176.094 -0.161 0.000 1.050 169 V CA -0.383 61.899 62.300 -0.031 0.000 0.981 169 V CB 0.804 32.604 31.823 -0.037 0.000 0.990 169 V HN 0.605 nan 8.190 nan 0.000 0.474 170 H N 3.746 122.855 119.070 0.065 0.000 2.708 170 H HA 0.428 4.957 4.556 -0.046 0.000 0.320 170 H C 0.021 175.392 175.328 0.071 0.000 0.991 170 H CA -0.636 55.462 56.048 0.084 0.000 1.243 170 H CB 0.607 30.427 29.762 0.098 0.000 1.446 170 H HN 0.727 nan 8.280 nan 0.000 0.502 171 N N 1.410 120.208 118.700 0.164 0.000 2.517 171 N HA 0.165 4.879 4.740 -0.044 0.000 0.285 171 N C 0.980 176.575 175.510 0.142 0.000 1.528 171 N CA -0.040 53.090 53.050 0.133 0.000 0.892 171 N CB 0.616 39.167 38.487 0.107 0.000 1.356 171 N HN 0.741 nan 8.380 nan 0.000 0.495 172 G N 0.350 109.245 108.800 0.158 0.000 2.269 172 G HA2 -0.459 3.474 3.960 -0.044 0.000 0.277 172 G HA3 -0.459 3.474 3.960 -0.044 0.000 0.277 172 G C 0.571 175.550 174.900 0.133 0.000 1.008 172 G CA 0.943 46.124 45.100 0.135 0.000 0.774 172 G HN 0.587 nan 8.290 nan 0.000 0.511 173 Y N -0.538 119.785 120.300 0.038 0.000 2.298 173 Y HA -0.087 4.438 4.550 -0.043 0.000 0.287 173 Y C 2.040 177.951 175.900 0.018 0.000 1.164 173 Y CA 1.762 59.874 58.100 0.019 0.000 1.229 173 Y CB 0.113 38.573 38.460 0.000 0.000 0.977 173 Y HN 0.342 nan 8.280 nan 0.000 0.538 174 c N 2.658 121.356 118.600 0.163 0.000 2.626 174 c HA 0.281 4.824 4.570 -0.044 0.000 0.356 174 c C -0.853 173.265 174.090 0.046 0.000 1.398 174 c CA -1.000 55.386 56.329 0.095 0.000 1.678 174 c CB -1.567 41.031 42.510 0.147 0.000 2.430 174 c HN 0.208 nan 8.230 nan 0.000 0.561 175 D N 1.189 121.588 120.400 -0.001 0.000 2.303 175 D HA 0.407 5.021 4.640 -0.044 0.000 0.236 175 D C 0.776 177.073 176.300 -0.004 0.000 1.068 175 D CA 0.396 54.402 54.000 0.011 0.000 0.830 175 D CB 1.606 42.414 40.800 0.014 0.000 1.109 175 D HN 0.459 nan 8.370 nan 0.000 0.496 176 G N 0.000 108.805 108.800 0.009 0.000 5.446 176 G HA2 0.000 3.933 3.960 -0.044 0.000 0.244 176 G HA3 0.000 3.933 3.960 -0.044 0.000 0.244 176 G CA 0.000 45.104 45.100 0.007 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925