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 2aq3_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDXK DATA SEQUENCE VTGGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.258 58.200 0.097 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 Q N 1.654 121.508 119.800 0.091 0.000 2.368 3 Q HA 0.202 4.541 4.340 -0.002 0.000 0.331 3 Q C -2.553 173.580 176.000 0.223 0.000 1.086 3 Q CA -0.228 55.636 55.803 0.103 0.000 1.031 3 Q CB -0.351 28.373 28.738 -0.024 0.000 1.125 3 Q HN 0.174 nan 8.270 nan 0.000 0.389 4 P HA 0.229 nan 4.420 nan 0.000 0.292 4 P C -1.100 176.222 177.300 0.037 0.000 1.300 4 P CA -0.704 62.471 63.100 0.125 0.000 0.900 4 P CB 1.063 32.793 31.700 0.051 0.000 1.139 5 D N 2.683 122.980 120.400 -0.173 0.000 2.533 5 D HA 0.097 4.736 4.640 -0.002 0.000 0.236 5 D C -1.828 174.125 176.300 -0.578 0.000 1.137 5 D CA 0.165 53.859 54.000 -0.509 0.000 0.867 5 D CB -0.793 39.772 40.800 -0.391 0.000 1.170 5 D HN 0.247 nan 8.370 nan 0.000 0.474 6 P HA 0.181 nan 4.420 nan 0.000 0.274 6 P C -0.334 176.702 177.300 -0.440 0.000 1.231 6 P CA -0.271 62.359 63.100 -0.783 0.000 0.790 6 P CB 0.689 31.589 31.700 -1.334 0.000 0.951 7 M N 2.579 122.026 119.600 -0.255 0.000 2.644 7 M HA 0.285 4.764 4.480 -0.002 0.000 0.316 7 M C -1.494 174.747 176.300 -0.098 0.000 1.200 7 M CA -2.304 52.906 55.300 -0.149 0.000 0.944 7 M CB 1.791 34.335 32.600 -0.094 0.000 1.691 7 M HN 0.181 nan 8.290 nan 0.000 0.471 8 P HA -0.263 nan 4.420 nan 0.000 0.228 8 P C 0.065 177.370 177.300 0.010 0.000 1.153 8 P CA 1.721 64.817 63.100 -0.006 0.000 0.897 8 P CB 0.039 31.742 31.700 0.005 0.000 0.782 9 D N -2.443 117.959 120.400 0.003 0.000 2.349 9 D HA -0.011 4.628 4.640 -0.002 0.000 0.214 9 D C 0.982 177.300 176.300 0.029 0.000 1.063 9 D CA 0.367 54.383 54.000 0.027 0.000 0.847 9 D CB -0.191 40.623 40.800 0.024 0.000 0.933 9 D HN 0.194 nan 8.370 nan 0.000 0.513 10 D N -0.113 120.286 120.400 -0.002 0.000 2.327 10 D HA 0.091 4.730 4.640 -0.002 0.000 0.205 10 D C 0.699 177.009 176.300 0.017 0.000 0.989 10 D CA 0.280 54.288 54.000 0.012 0.000 0.873 10 D CB 1.174 41.950 40.800 -0.041 0.000 0.955 10 D HN 0.193 nan 8.370 nan 0.000 0.515 11 L N 0.266 121.493 121.223 0.008 0.000 2.334 11 L HA 0.313 4.652 4.340 -0.002 0.000 0.273 11 L C 0.052 177.004 176.870 0.135 0.000 1.013 11 L CA -0.734 54.127 54.840 0.034 0.000 0.816 11 L CB 1.950 44.030 42.059 0.035 0.000 1.278 11 L HN -0.103 nan 8.230 nan 0.000 0.431 12 H N 1.863 121.035 119.070 0.169 0.000 2.955 12 H HA 0.101 4.657 4.556 -0.001 0.000 0.290 12 H C -0.661 174.756 175.328 0.148 0.000 1.047 12 H CA -0.665 55.478 56.048 0.158 0.000 1.484 12 H CB 0.613 30.482 29.762 0.178 0.000 1.501 12 H HN 0.276 nan 8.280 nan 0.000 0.521 13 K N 1.459 122.014 120.400 0.258 0.000 2.276 13 K HA 0.014 4.333 4.320 -0.002 0.000 0.283 13 K C 1.047 177.763 176.600 0.192 0.000 1.044 13 K CA -0.292 56.111 56.287 0.194 0.000 0.944 13 K CB 1.160 33.748 32.500 0.147 0.000 1.012 13 K HN 0.609 nan 8.250 nan 0.000 0.472 14 S N 0.653 116.470 115.700 0.195 0.000 2.481 14 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 14 S C 1.475 176.184 174.600 0.182 0.000 0.996 14 S CA 0.989 59.316 58.200 0.211 0.000 0.942 14 S CB -0.312 63.015 63.200 0.211 0.000 0.768 14 S HN 0.548 nan 8.310 nan 0.000 0.520 15 S N 0.331 116.112 115.700 0.136 0.000 2.720 15 S HA 0.221 4.690 4.470 -0.002 0.000 0.222 15 S C 0.857 175.511 174.600 0.090 0.000 0.958 15 S CA -0.054 58.203 58.200 0.096 0.000 0.943 15 S CB -0.349 62.896 63.200 0.076 0.000 0.779 15 S HN 0.684 nan 8.310 nan 0.000 0.526 16 E N -0.339 119.936 120.200 0.126 0.000 2.641 16 E HA 0.274 4.623 4.350 -0.002 0.000 0.224 16 E C -0.762 175.934 176.600 0.160 0.000 0.951 16 E CA -0.380 56.089 56.400 0.115 0.000 1.102 16 E CB 0.504 30.274 29.700 0.118 0.000 1.091 16 E HN 0.567 nan 8.360 nan 0.000 0.507 17 F N 1.846 121.805 119.950 0.016 0.000 2.404 17 F HA 0.219 4.746 4.527 0.000 0.000 0.339 17 F C 0.997 176.796 175.800 -0.001 0.000 1.105 17 F CA -0.149 57.851 58.000 -0.000 0.000 1.087 17 F CB 1.301 40.293 39.000 -0.013 0.000 1.143 17 F HN -0.176 nan 8.300 nan 0.000 0.491 18 T N 1.270 115.433 114.554 -0.651 0.000 3.091 18 T HA 0.420 4.769 4.350 -0.002 0.000 0.277 18 T C 0.743 174.996 174.700 -0.745 0.000 0.996 18 T CA 0.171 61.936 62.100 -0.558 0.000 0.897 18 T CB -0.456 68.272 68.868 -0.234 0.000 1.109 18 T HN 0.668 nan 8.240 nan 0.000 0.534 19 G N 1.402 109.368 108.800 -1.390 0.000 2.582 19 G HA2 0.513 4.472 3.960 -0.002 0.000 0.232 19 G HA3 0.513 4.472 3.960 -0.002 0.000 0.232 19 G C -0.679 173.861 174.900 -0.601 0.000 1.458 19 G CA -0.517 44.154 45.100 -0.715 0.000 1.062 19 G HN 0.350 nan 8.290 nan 0.000 0.566 20 T N 0.565 115.015 114.554 -0.174 0.000 2.758 20 T HA 0.266 4.615 4.350 -0.002 0.000 0.285 20 T C 0.920 175.568 174.700 -0.086 0.000 0.981 20 T CA -0.368 61.578 62.100 -0.257 0.000 0.965 20 T CB 1.660 70.296 68.868 -0.387 0.000 0.927 20 T HN 0.336 nan 8.240 nan 0.000 0.448 21 M N 3.079 122.616 119.600 -0.105 0.000 2.562 21 M HA 0.198 4.677 4.480 -0.002 0.000 0.257 21 M C 2.141 178.332 176.300 -0.182 0.000 1.099 21 M CA 1.043 56.312 55.300 -0.051 0.000 1.099 21 M CB -0.656 31.993 32.600 0.082 0.000 1.427 21 M HN 0.790 nan 8.290 nan 0.000 0.489 22 G N 0.394 109.027 108.800 -0.279 0.000 2.507 22 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.221 22 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.221 22 G C 1.409 176.270 174.900 -0.065 0.000 1.119 22 G CA 1.259 46.277 45.100 -0.136 0.000 0.751 22 G HN 0.470 nan 8.290 nan 0.000 0.574 23 N N -0.273 118.341 118.700 -0.143 0.000 2.142 23 N HA -0.041 4.698 4.740 -0.002 0.000 0.186 23 N C 2.011 177.383 175.510 -0.230 0.000 1.023 23 N CA 1.162 54.174 53.050 -0.062 0.000 0.852 23 N CB -0.395 38.121 38.487 0.047 0.000 0.998 23 N HN 0.275 nan 8.380 nan 0.000 0.424 24 M N 1.618 120.729 119.600 -0.815 0.000 2.084 24 M HA -0.137 4.342 4.480 -0.002 0.000 0.259 24 M C 1.819 177.798 176.300 -0.534 0.000 1.072 24 M CA 1.693 56.398 55.300 -0.992 0.000 1.107 24 M CB -0.497 31.329 32.600 -1.290 0.000 1.299 24 M HN -0.015 nan 8.290 nan 0.000 0.413 25 K N -1.526 118.651 120.400 -0.372 0.000 2.242 25 K HA -0.279 4.040 4.320 -0.002 0.000 0.206 25 K C 2.032 178.697 176.600 0.107 0.000 1.045 25 K CA 1.978 58.263 56.287 -0.003 0.000 0.930 25 K CB -0.464 32.121 32.500 0.143 0.000 0.726 25 K HN 0.575 nan 8.250 nan 0.000 0.462 26 Y N 0.756 121.031 120.300 -0.042 0.000 2.314 26 Y HA -0.013 4.537 4.550 -0.001 0.000 0.294 26 Y C 1.622 177.436 175.900 -0.144 0.000 1.119 26 Y CA 0.854 58.910 58.100 -0.074 0.000 1.179 26 Y CB -0.136 38.265 38.460 -0.100 0.000 1.025 26 Y HN -0.049 nan 8.280 nan 0.000 0.541 27 L N -0.942 120.128 121.223 -0.255 0.000 2.079 27 L HA -0.247 4.093 4.340 -0.002 0.000 0.210 27 L C 1.524 178.143 176.870 -0.419 0.000 1.081 27 L CA 1.812 56.479 54.840 -0.289 0.000 0.752 27 L CB -0.607 41.309 42.059 -0.239 0.000 0.896 27 L HN 0.270 nan 8.230 nan 0.000 0.433 28 Y N -2.260 118.159 120.300 0.198 0.000 2.462 28 Y HA 0.122 4.671 4.550 -0.002 0.000 0.253 28 Y C 0.761 176.821 175.900 0.267 0.000 1.095 28 Y CA -0.854 57.415 58.100 0.282 0.000 1.283 28 Y CB 0.263 38.937 38.460 0.357 0.000 1.138 28 Y HN -0.018 nan 8.280 nan 0.000 0.522 29 D N 1.627 122.210 120.400 0.304 0.000 2.352 29 D HA 0.034 4.673 4.640 -0.002 0.000 0.245 29 D C -0.390 176.040 176.300 0.217 0.000 1.224 29 D CA 0.223 54.371 54.000 0.247 0.000 0.879 29 D CB -0.029 40.892 40.800 0.201 0.000 1.057 29 D HN 0.189 nan 8.370 nan 0.000 0.491 30 D N 2.708 123.265 120.400 0.261 0.000 2.740 30 D HA -0.303 4.336 4.640 -0.002 0.000 0.231 30 D C -1.422 174.984 176.300 0.177 0.000 1.194 30 D CA 1.113 55.270 54.000 0.262 0.000 0.673 30 D CB -1.134 39.781 40.800 0.192 0.000 0.995 30 D HN 0.589 nan 8.370 nan 0.000 0.411 31 H N 0.740 119.872 119.070 0.104 0.000 3.083 31 H HA 0.557 5.112 4.556 -0.001 0.000 0.339 31 H C -1.431 173.887 175.328 -0.016 0.000 1.020 31 H CA -0.470 55.494 56.048 -0.139 0.000 1.360 31 H CB 0.505 30.091 29.762 -0.294 0.000 1.811 31 H HN 0.189 nan 8.280 nan 0.000 0.493 32 Y N 1.559 121.416 120.300 -0.738 0.000 2.575 32 Y HA 0.405 4.954 4.550 -0.001 0.000 0.346 32 Y C -2.347 173.222 175.900 -0.552 0.000 1.260 32 Y CA -1.335 56.338 58.100 -0.712 0.000 1.317 32 Y CB -0.246 37.700 38.460 -0.856 0.000 1.352 32 Y HN 0.380 nan 8.280 nan 0.000 0.492 33 V N 3.509 123.193 119.914 -0.383 0.000 2.509 33 V HA 0.753 4.872 4.120 -0.002 0.000 0.284 33 V C -0.293 175.741 176.094 -0.100 0.000 1.047 33 V CA -0.009 62.171 62.300 -0.200 0.000 0.952 33 V CB 1.425 33.134 31.823 -0.190 0.000 0.988 33 V HN 0.874 nan 8.190 nan 0.000 0.469 34 S N 3.179 118.894 115.700 0.024 0.000 2.541 34 S HA 0.931 5.400 4.470 -0.002 0.000 0.280 34 S C -0.445 174.195 174.600 0.066 0.000 1.112 34 S CA -0.587 57.669 58.200 0.093 0.000 0.925 34 S CB 2.079 65.414 63.200 0.224 0.000 1.067 34 S HN 1.120 nan 8.310 nan 0.000 0.479 35 A N 1.148 123.984 122.820 0.027 0.000 2.435 35 A HA 0.950 5.269 4.320 -0.002 0.000 0.296 35 A C -0.625 176.960 177.584 0.001 0.000 1.147 35 A CA -0.870 51.166 52.037 -0.001 0.000 0.775 35 A CB 1.740 20.711 19.000 -0.049 0.000 1.340 35 A HN 0.674 nan 8.150 nan 0.000 0.427 36 T N 0.979 115.522 114.554 -0.019 0.000 2.881 36 T HA 0.518 4.867 4.350 -0.002 0.000 0.291 36 T C -0.774 173.806 174.700 -0.200 0.000 0.990 36 T CA -0.275 61.815 62.100 -0.016 0.000 0.976 36 T CB 0.619 69.542 68.868 0.092 0.000 0.970 36 T HN 0.782 nan 8.240 nan 0.000 0.438 37 K N 2.003 122.145 120.400 -0.430 0.000 4.326 37 K HA -0.100 4.219 4.320 -0.002 0.000 0.299 37 K C -0.562 175.877 176.600 -0.269 0.000 1.005 37 K CA 0.125 56.045 56.287 -0.612 0.000 0.935 37 K CB -1.360 30.701 32.500 -0.731 0.000 1.551 37 K HN 0.491 nan 8.250 nan 0.000 0.438 38 V N -1.032 118.769 119.914 -0.189 0.000 2.735 38 V HA 0.635 4.754 4.120 -0.002 0.000 0.310 38 V C -0.136 175.967 176.094 0.014 0.000 1.061 38 V CA -1.048 61.185 62.300 -0.111 0.000 0.913 38 V CB 2.039 33.750 31.823 -0.187 0.000 1.005 38 V HN 0.280 nan 8.190 nan 0.000 0.428 39 K N 1.637 122.107 120.400 0.116 0.000 2.164 39 K HA 0.548 4.867 4.320 -0.002 0.000 0.258 39 K C 0.172 176.957 176.600 0.310 0.000 0.951 39 K CA -0.395 56.006 56.287 0.189 0.000 0.844 39 K CB 1.847 34.407 32.500 0.100 0.000 1.099 39 K HN 1.011 nan 8.250 nan 0.000 0.435 40 S N 2.046 117.917 115.700 0.285 0.000 2.544 40 S HA -0.008 4.461 4.470 -0.002 0.000 0.290 40 S C 0.952 175.531 174.600 -0.035 0.000 1.276 40 S CA -0.455 57.702 58.200 -0.073 0.000 1.075 40 S CB 0.333 63.435 63.200 -0.163 0.000 0.849 40 S HN 0.475 nan 8.310 nan 0.000 0.494 41 V N 1.250 121.119 119.914 -0.074 0.000 3.650 41 V HA 0.408 4.528 4.120 -0.002 0.000 0.271 41 V C 0.472 176.537 176.094 -0.049 0.000 1.281 41 V CA 0.850 63.134 62.300 -0.027 0.000 1.120 41 V CB -0.472 31.359 31.823 0.014 0.000 0.856 41 V HN 0.838 nan 8.190 nan 0.000 0.443 42 D N -0.317 120.020 120.400 -0.105 0.000 3.435 42 D HA 0.424 5.063 4.640 -0.002 0.000 0.352 42 D C -1.396 174.834 176.300 -0.117 0.000 1.460 42 D CA -0.163 53.793 54.000 -0.073 0.000 0.935 42 D CB 1.514 42.297 40.800 -0.027 0.000 1.468 42 D HN 0.307 nan 8.370 nan 0.000 0.573 43 K N -0.524 119.834 120.400 -0.069 0.000 2.801 43 K HA 0.262 4.581 4.320 -0.002 0.000 0.287 43 K C -1.505 175.132 176.600 0.061 0.000 1.084 43 K CA -0.500 55.752 56.287 -0.057 0.000 0.901 43 K CB 0.151 32.608 32.500 -0.071 0.000 1.405 43 K HN 0.276 nan 8.250 nan 0.000 0.378 44 F N 2.740 122.628 119.950 -0.104 0.000 2.444 44 F HA 0.485 5.011 4.527 -0.001 0.000 0.263 44 F C -0.376 175.387 175.800 -0.062 0.000 0.912 44 F CA -0.252 57.725 58.000 -0.037 0.000 1.122 44 F CB 0.481 39.495 39.000 0.023 0.000 1.246 44 F HN 0.312 nan 8.300 nan 0.000 0.752 45 L N -0.117 120.980 121.223 -0.211 0.000 2.347 45 L HA 0.454 4.793 4.340 -0.002 0.000 0.268 45 L C 1.559 178.258 176.870 -0.285 0.000 1.019 45 L CA -0.210 54.432 54.840 -0.330 0.000 0.806 45 L CB 1.097 43.005 42.059 -0.251 0.000 1.339 45 L HN 0.302 nan 8.230 nan 0.000 0.463 46 A N 0.123 122.823 122.820 -0.199 0.000 1.859 46 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 46 A C 1.657 179.191 177.584 -0.083 0.000 1.198 46 A CA 2.348 54.340 52.037 -0.075 0.000 0.629 46 A CB -1.263 17.772 19.000 0.058 0.000 0.830 46 A HN 0.946 nan 8.150 nan 0.000 0.446 47 H N -0.311 118.773 119.070 0.023 0.000 2.555 47 H HA 0.434 4.989 4.556 -0.002 0.000 0.283 47 H C -0.409 174.940 175.328 0.036 0.000 1.037 47 H CA 0.054 56.124 56.048 0.036 0.000 1.169 47 H CB -0.719 29.072 29.762 0.048 0.000 1.375 47 H HN 0.641 nan 8.280 nan 0.000 0.582 48 D N -0.073 120.193 120.400 -0.225 0.000 2.350 48 D HA 0.491 5.130 4.640 -0.002 0.000 0.238 48 D C -0.804 175.417 176.300 -0.131 0.000 0.989 48 D CA -0.945 52.972 54.000 -0.138 0.000 0.921 48 D CB 1.816 42.509 40.800 -0.178 0.000 1.297 48 D HN 0.201 nan 8.370 nan 0.000 0.490 49 L N 0.908 122.031 121.223 -0.167 0.000 2.410 49 L HA 0.495 4.834 4.340 -0.002 0.000 0.270 49 L C -0.866 175.747 176.870 -0.429 0.000 0.983 49 L CA -0.956 53.720 54.840 -0.275 0.000 0.822 49 L CB 1.860 43.798 42.059 -0.202 0.000 1.285 49 L HN 0.452 nan 8.230 nan 0.000 0.409 50 I N 2.751 123.002 120.570 -0.533 0.000 2.378 50 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 50 I C -0.947 174.785 176.117 -0.643 0.000 0.992 50 I CA -0.509 60.483 61.300 -0.514 0.000 1.154 50 I CB 1.390 39.191 38.000 -0.332 0.000 1.315 50 I HN 0.413 nan 8.210 nan 0.000 0.448 51 Y N 3.942 124.187 120.300 -0.091 0.000 2.602 51 Y HA 0.385 4.934 4.550 -0.002 0.000 0.330 51 Y C 0.317 176.222 175.900 0.009 0.000 1.114 51 Y CA -1.158 56.923 58.100 -0.030 0.000 1.182 51 Y CB 0.726 39.171 38.460 -0.025 0.000 1.305 51 Y HN 0.386 nan 8.280 nan 0.000 0.502 52 N N 1.850 120.670 118.700 0.200 0.000 2.558 52 N HA 0.415 5.154 4.740 -0.002 0.000 0.233 52 N C -1.355 174.233 175.510 0.129 0.000 1.038 52 N CA 0.105 53.238 53.050 0.138 0.000 0.934 52 N CB 0.090 38.633 38.487 0.094 0.000 1.175 52 N HN 0.532 nan 8.380 nan 0.000 0.512 53 I N 0.378 121.035 120.570 0.145 0.000 2.686 53 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 53 I C -0.484 175.689 176.117 0.094 0.000 1.114 53 I CA -0.539 60.835 61.300 0.123 0.000 1.038 53 I CB 2.071 40.175 38.000 0.173 0.000 1.238 53 I HN 0.118 nan 8.210 nan 0.000 0.420 54 S N 2.823 118.480 115.700 -0.072 0.000 2.532 54 S HA 0.241 4.710 4.470 -0.002 0.000 0.299 54 S C -0.911 173.330 174.600 -0.597 0.000 1.105 54 S CA -0.650 57.383 58.200 -0.278 0.000 1.018 54 S CB 1.659 64.779 63.200 -0.134 0.000 1.021 54 S HN 0.619 nan 8.310 nan 0.000 0.483 55 D N 2.399 122.150 120.400 -1.081 0.000 2.554 55 D HA -0.037 4.602 4.640 -0.002 0.000 0.251 55 D C 1.053 177.111 176.300 -0.402 0.000 1.213 55 D CA 0.310 53.654 54.000 -1.094 0.000 0.900 55 D CB 0.645 41.086 40.800 -0.597 0.000 1.135 55 D HN 0.399 nan 8.370 nan 0.000 0.522 56 K N 5.180 125.437 120.400 -0.237 0.000 1.981 56 K HA -0.266 4.053 4.320 -0.002 0.000 0.228 56 K C 1.305 177.855 176.600 -0.084 0.000 1.050 56 K CA 2.179 58.396 56.287 -0.117 0.000 1.001 56 K CB -0.189 32.252 32.500 -0.098 0.000 0.738 56 K HN 0.435 nan 8.250 nan 0.000 0.447 57 K N -0.155 120.205 120.400 -0.066 0.000 1.975 57 K HA 0.009 4.328 4.320 -0.002 0.000 0.217 57 K C 1.520 178.106 176.600 -0.024 0.000 1.037 57 K CA 0.912 57.179 56.287 -0.033 0.000 0.971 57 K CB -0.460 32.028 32.500 -0.020 0.000 0.749 57 K HN 0.032 nan 8.250 nan 0.000 0.444 58 L N 0.963 122.183 121.223 -0.005 0.000 2.946 58 L HA 0.131 4.470 4.340 -0.002 0.000 0.189 58 L C 0.418 177.273 176.870 -0.025 0.000 1.249 58 L CA 0.231 55.070 54.840 -0.001 0.000 1.098 58 L CB 0.197 42.270 42.059 0.024 0.000 2.064 58 L HN 0.250 nan 8.230 nan 0.000 0.522 59 K N 1.084 121.474 120.400 -0.016 0.000 3.135 59 K HA 0.151 4.470 4.320 -0.002 0.000 0.210 59 K C 0.052 176.650 176.600 -0.003 0.000 1.176 59 K CA -0.138 56.126 56.287 -0.037 0.000 1.064 59 K CB 0.185 32.661 32.500 -0.039 0.000 1.009 59 K HN 0.313 nan 8.250 nan 0.000 0.472 60 N N 1.361 120.099 118.700 0.064 0.000 2.421 60 N HA -0.036 4.703 4.740 -0.002 0.000 0.201 60 N C -0.964 174.818 175.510 0.453 0.000 1.198 60 N CA 0.346 53.538 53.050 0.237 0.000 0.838 60 N CB -0.181 38.502 38.487 0.325 0.000 1.011 60 N HN 0.375 nan 8.380 nan 0.000 0.463 61 Y N -3.347 117.016 120.300 0.105 0.000 2.144 61 Y HA 0.120 4.669 4.550 -0.002 0.000 0.319 61 Y C -1.231 174.695 175.900 0.043 0.000 1.400 61 Y CA -1.092 57.053 58.100 0.076 0.000 1.567 61 Y CB -0.140 38.366 38.460 0.076 0.000 1.250 61 Y HN -0.253 nan 8.280 nan 0.000 0.417 62 D N 3.265 123.752 120.400 0.146 0.000 2.417 62 D HA 0.121 4.760 4.640 -0.002 0.000 0.207 62 D C -0.360 176.034 176.300 0.158 0.000 1.075 62 D CA 0.647 54.688 54.000 0.069 0.000 0.851 62 D CB 0.742 41.565 40.800 0.038 0.000 0.976 62 D HN 0.680 nan 8.370 nan 0.000 0.505 63 K N -0.446 120.109 120.400 0.257 0.000 2.508 63 K HA 0.633 4.952 4.320 -0.002 0.000 0.260 63 K C -1.041 175.721 176.600 0.269 0.000 0.949 63 K CA -0.883 55.559 56.287 0.259 0.000 0.834 63 K CB 2.671 35.301 32.500 0.216 0.000 1.365 63 K HN -0.327 nan 8.250 nan 0.000 0.437 64 V N 1.254 121.237 119.914 0.115 0.000 2.628 64 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 64 V C -0.617 175.294 176.094 -0.306 0.000 1.045 64 V CA -0.825 61.415 62.300 -0.100 0.000 0.905 64 V CB 1.754 33.547 31.823 -0.051 0.000 0.997 64 V HN 0.668 nan 8.190 nan 0.000 0.436 65 K N 2.132 122.208 120.400 -0.540 0.000 2.483 65 K HA 0.436 4.755 4.320 -0.002 0.000 0.256 65 K C -0.655 175.700 176.600 -0.409 0.000 0.961 65 K CA -0.184 55.685 56.287 -0.696 0.000 0.873 65 K CB 1.777 33.556 32.500 -1.202 0.000 1.107 65 K HN 0.811 nan 8.250 nan 0.000 0.432 66 T N 2.709 117.111 114.554 -0.254 0.000 2.882 66 T HA 0.273 4.622 4.350 -0.002 0.000 0.287 66 T C -0.783 173.837 174.700 -0.134 0.000 0.992 66 T CA -0.287 61.716 62.100 -0.160 0.000 1.076 66 T CB 0.595 69.440 68.868 -0.038 0.000 0.961 66 T HN 0.477 nan 8.240 nan 0.000 0.490 67 E N 4.630 124.770 120.200 -0.100 0.000 2.186 67 E HA 0.311 4.660 4.350 -0.002 0.000 0.255 67 E C -0.335 176.375 176.600 0.182 0.000 0.881 67 E CA -0.657 55.778 56.400 0.059 0.000 0.752 67 E CB 1.016 30.748 29.700 0.053 0.000 1.176 67 E HN 0.478 nan 8.360 nan 0.000 0.421 68 L N 2.065 123.402 121.223 0.191 0.000 2.448 68 L HA 0.229 4.568 4.340 -0.002 0.000 0.258 68 L C 1.648 178.614 176.870 0.161 0.000 1.104 68 L CA -0.541 54.400 54.840 0.169 0.000 0.800 68 L CB -0.232 41.901 42.059 0.124 0.000 1.241 68 L HN 0.527 nan 8.230 nan 0.000 0.472 69 L N 0.909 122.183 121.223 0.085 0.000 2.137 69 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 69 L C 0.410 177.269 176.870 -0.018 0.000 1.085 69 L CA 1.586 56.434 54.840 0.013 0.000 0.760 69 L CB -0.937 41.123 42.059 0.002 0.000 0.893 69 L HN 1.101 nan 8.230 nan 0.000 0.434 70 N N -4.394 114.338 118.700 0.054 0.000 4.104 70 N HA -0.023 4.716 4.740 -0.002 0.000 0.214 70 N C -0.056 175.531 175.510 0.128 0.000 1.270 70 N CA -0.020 53.069 53.050 0.064 0.000 0.894 70 N CB -0.122 38.378 38.487 0.023 0.000 1.495 70 N HN 0.026 nan 8.380 nan 0.000 0.506 71 E N -0.665 119.605 120.200 0.118 0.000 2.418 71 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 71 E C -0.831 175.811 176.600 0.069 0.000 1.026 71 E CA 0.980 57.444 56.400 0.106 0.000 0.862 71 E CB -0.146 29.603 29.700 0.081 0.000 0.799 71 E HN 0.651 nan 8.360 nan 0.000 0.518 72 D N 0.591 121.025 120.400 0.057 0.000 3.068 72 D HA 0.136 4.775 4.640 -0.002 0.000 0.327 72 D C 0.264 176.595 176.300 0.051 0.000 1.361 72 D CA -0.219 53.803 54.000 0.037 0.000 0.877 72 D CB 1.082 41.893 40.800 0.018 0.000 1.088 72 D HN 0.043 nan 8.370 nan 0.000 0.489 73 L N 0.038 121.316 121.223 0.091 0.000 2.658 73 L HA 0.379 4.718 4.340 -0.002 0.000 0.222 73 L C 1.985 178.979 176.870 0.207 0.000 1.033 73 L CA 0.670 55.601 54.840 0.151 0.000 0.949 73 L CB -0.779 41.373 42.059 0.154 0.000 1.698 73 L HN 0.189 nan 8.230 nan 0.000 0.498 74 A N 1.094 124.007 122.820 0.154 0.000 1.837 74 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 74 A C 1.985 179.640 177.584 0.119 0.000 1.210 74 A CA 2.211 54.327 52.037 0.132 0.000 0.632 74 A CB -0.642 18.398 19.000 0.065 0.000 0.843 74 A HN 0.372 nan 8.150 nan 0.000 0.448 75 K N -0.329 120.108 120.400 0.063 0.000 2.128 75 K HA -0.330 3.989 4.320 -0.002 0.000 0.220 75 K C 1.971 178.582 176.600 0.017 0.000 1.049 75 K CA 2.390 58.695 56.287 0.030 0.000 0.948 75 K CB -0.591 31.916 32.500 0.012 0.000 0.742 75 K HN 0.698 nan 8.250 nan 0.000 0.465 76 K N -0.462 119.936 120.400 -0.002 0.000 2.281 76 K HA -0.179 4.140 4.320 -0.002 0.000 0.203 76 K C 1.337 177.735 176.600 -0.338 0.000 1.046 76 K CA 1.607 57.788 56.287 -0.176 0.000 0.938 76 K CB 0.044 32.376 32.500 -0.280 0.000 0.737 76 K HN 0.285 nan 8.250 nan 0.000 0.458 77 Y N -0.704 119.619 120.300 0.038 0.000 2.441 77 Y HA 0.108 4.657 4.550 -0.001 0.000 0.266 77 Y C 1.563 177.502 175.900 0.065 0.000 1.093 77 Y CA -0.197 57.940 58.100 0.061 0.000 1.246 77 Y CB 0.400 38.911 38.460 0.086 0.000 1.262 77 Y HN -0.035 nan 8.280 nan 0.000 0.518 78 K N 0.396 120.900 120.400 0.173 0.000 2.444 78 K HA -0.207 4.112 4.320 -0.002 0.000 0.200 78 K C -0.026 176.619 176.600 0.075 0.000 1.045 78 K CA 2.251 58.592 56.287 0.089 0.000 0.934 78 K CB -0.059 32.458 32.500 0.028 0.000 0.756 78 K HN 0.189 nan 8.250 nan 0.000 0.477 79 D N 0.153 120.600 120.400 0.079 0.000 2.538 79 D HA 0.071 4.710 4.640 -0.002 0.000 0.241 79 D C -0.704 175.640 176.300 0.073 0.000 1.297 79 D CA -0.088 53.951 54.000 0.065 0.000 0.804 79 D CB 0.536 41.356 40.800 0.034 0.000 1.122 79 D HN 0.177 nan 8.370 nan 0.000 0.519 80 E N 1.167 121.425 120.200 0.097 0.000 2.344 80 E HA 0.103 4.452 4.350 -0.002 0.000 0.270 80 E C 0.118 176.801 176.600 0.139 0.000 1.021 80 E CA -0.162 56.303 56.400 0.108 0.000 0.887 80 E CB 2.147 31.917 29.700 0.117 0.000 0.997 80 E HN -0.131 nan 8.360 nan 0.000 0.429 81 V N 5.022 124.996 119.914 0.101 0.000 2.434 81 V HA -0.021 4.098 4.120 -0.002 0.000 0.281 81 V C 0.695 176.853 176.094 0.108 0.000 1.005 81 V CA 0.116 62.463 62.300 0.078 0.000 1.089 81 V CB 0.023 31.877 31.823 0.051 0.000 0.978 81 V HN 0.408 nan 8.190 nan 0.000 0.474 82 V N 2.691 122.640 119.914 0.058 0.000 3.229 82 V HA 0.807 4.926 4.120 -0.002 0.000 0.310 82 V C -0.790 175.298 176.094 -0.010 0.000 1.206 82 V CA -1.018 61.315 62.300 0.055 0.000 1.051 82 V CB 2.425 34.249 31.823 0.000 0.000 1.183 82 V HN 0.608 nan 8.190 nan 0.000 0.466 83 D N 0.015 120.425 120.400 0.018 0.000 2.780 83 D HA 0.707 5.346 4.640 -0.002 0.000 0.242 83 D C -1.108 175.165 176.300 -0.045 0.000 1.135 83 D CA -0.085 53.928 54.000 0.021 0.000 0.859 83 D CB 2.159 43.069 40.800 0.182 0.000 1.530 83 D HN 0.568 nan 8.370 nan 0.000 0.493 84 V N 2.266 122.147 119.914 -0.055 0.000 2.604 84 V HA 0.589 4.708 4.120 -0.002 0.000 0.305 84 V C -1.102 175.044 176.094 0.086 0.000 1.043 84 V CA -0.816 61.445 62.300 -0.065 0.000 0.888 84 V CB 1.928 33.638 31.823 -0.189 0.000 0.995 84 V HN 0.600 nan 8.190 nan 0.000 0.429 85 Y N 2.189 122.457 120.300 -0.053 0.000 2.357 85 Y HA 0.666 5.215 4.550 -0.001 0.000 0.319 85 Y C -0.177 175.693 175.900 -0.050 0.000 1.225 85 Y CA 0.040 58.131 58.100 -0.014 0.000 1.095 85 Y CB 1.935 40.379 38.460 -0.027 0.000 1.302 85 Y HN 0.967 nan 8.280 nan 0.000 0.429 86 G N 2.178 110.974 108.800 -0.006 0.000 2.466 86 G HA2 0.387 4.346 3.960 -0.002 0.000 0.291 86 G HA3 0.387 4.346 3.960 -0.002 0.000 0.291 86 G C -1.856 172.976 174.900 -0.112 0.000 1.460 86 G CA -0.836 44.258 45.100 -0.009 0.000 0.791 86 G HN 0.566 nan 8.290 nan 0.000 0.505 87 S N -1.122 114.557 115.700 -0.034 0.000 2.584 87 S HA 0.561 5.030 4.470 -0.002 0.000 0.273 87 S C 0.280 174.931 174.600 0.086 0.000 1.311 87 S CA -0.427 57.752 58.200 -0.035 0.000 1.034 87 S CB 0.404 63.660 63.200 0.094 0.000 0.939 87 S HN 0.933 nan 8.310 nan 0.000 0.513 88 N N 1.370 120.162 118.700 0.154 0.000 2.269 88 N HA 0.669 5.408 4.740 -0.002 0.000 0.304 88 N C -1.054 174.651 175.510 0.326 0.000 1.072 88 N CA -0.780 52.341 53.050 0.120 0.000 0.802 88 N CB 1.129 39.462 38.487 -0.255 0.000 1.348 88 N HN 0.572 nan 8.380 nan 0.000 0.484 89 Y N -1.013 119.277 120.300 -0.017 0.000 2.669 89 Y HA 0.612 5.160 4.550 -0.002 0.000 0.335 89 Y C -0.935 174.917 175.900 -0.080 0.000 1.116 89 Y CA -0.925 57.250 58.100 0.126 0.000 1.081 89 Y CB 1.036 39.575 38.460 0.130 0.000 1.297 89 Y HN 0.591 nan 8.280 nan 0.000 0.484 90 Y N -1.105 119.130 120.300 -0.109 0.000 3.042 90 Y HA 0.214 4.763 4.550 -0.001 0.000 0.230 90 Y C 0.123 176.007 175.900 -0.028 0.000 1.107 90 Y CA -0.065 57.958 58.100 -0.128 0.000 1.346 90 Y CB 0.481 38.924 38.460 -0.028 0.000 1.421 90 Y HN 0.384 nan 8.280 nan 0.000 0.438 91 V N 4.064 124.130 119.914 0.254 0.000 2.442 91 V HA -0.062 4.057 4.120 -0.002 0.000 0.272 91 V C 0.651 176.902 176.094 0.262 0.000 0.989 91 V CA 1.458 63.877 62.300 0.199 0.000 1.123 91 V CB -0.815 31.093 31.823 0.142 0.000 1.008 91 V HN 0.717 nan 8.190 nan 0.000 0.469 92 N N 2.618 121.421 118.700 0.171 0.000 2.995 92 N HA -0.167 4.573 4.740 -0.002 0.000 0.247 92 N C -0.370 175.176 175.510 0.060 0.000 1.129 92 N CA 0.451 53.602 53.050 0.168 0.000 0.721 92 N CB -1.249 37.343 38.487 0.175 0.000 1.079 92 N HN 0.765 nan 8.380 nan 0.000 0.553 93 c N 2.443 120.996 118.600 -0.078 0.000 2.329 93 c HA 0.828 5.398 4.570 -0.002 0.000 0.329 93 c C -0.259 173.680 174.090 -0.251 0.000 1.275 93 c CA -0.347 55.761 56.329 -0.369 0.000 1.726 93 c CB -0.029 42.144 42.510 -0.562 0.000 2.291 93 c HN 0.324 nan 8.230 nan 0.000 0.514 94 Y N 3.676 123.952 120.300 -0.039 0.000 2.470 94 Y HA 0.787 5.336 4.550 -0.002 0.000 0.341 94 Y C -0.809 174.944 175.900 -0.245 0.000 1.021 94 Y CA -1.656 56.340 58.100 -0.173 0.000 1.025 94 Y CB 1.034 39.402 38.460 -0.154 0.000 1.266 94 Y HN 0.713 nan 8.280 nan 0.000 0.448 95 F N -0.364 119.362 119.950 -0.372 0.000 3.483 95 F HA 0.460 4.986 4.527 -0.002 0.000 0.402 95 F C -1.044 174.510 175.800 -0.409 0.000 1.202 95 F CA -1.397 56.157 58.000 -0.743 0.000 1.337 95 F CB 0.404 39.071 39.000 -0.555 0.000 2.157 95 F HN 0.371 nan 8.300 nan 0.000 0.723 96 S N 1.084 116.601 115.700 -0.305 0.000 3.605 96 S HA -0.074 4.395 4.470 -0.002 0.000 0.200 96 S C 1.259 175.993 174.600 0.223 0.000 0.975 96 S CA 0.515 58.743 58.200 0.046 0.000 1.214 96 S CB -0.421 62.909 63.200 0.215 0.000 1.557 96 S HN 0.689 nan 8.310 nan 0.000 0.516 97 S N 1.730 117.527 115.700 0.162 0.000 2.500 97 S HA -0.073 4.396 4.470 -0.002 0.000 0.239 97 S C 0.702 175.373 174.600 0.117 0.000 0.989 97 S CA 0.373 58.689 58.200 0.193 0.000 0.951 97 S CB -0.287 63.025 63.200 0.188 0.000 0.759 97 S HN 0.723 nan 8.310 nan 0.000 0.523 98 K N 2.124 122.574 120.400 0.083 0.000 4.166 98 K HA -0.198 4.121 4.320 -0.002 0.000 0.276 98 K C -0.906 175.716 176.600 0.036 0.000 0.808 98 K CA 0.854 57.170 56.287 0.049 0.000 0.717 98 K CB -1.478 31.050 32.500 0.047 0.000 1.774 98 K HN 0.530 nan 8.250 nan 0.000 0.427 102 V N 3.585 123.490 119.914 -0.016 0.000 3.415 102 V HA -0.199 3.920 4.120 -0.002 0.000 0.106 102 V C 0.262 176.346 176.094 -0.016 0.000 0.588 102 V CA 2.620 64.912 62.300 -0.013 0.000 1.166 102 V CB -3.066 28.752 31.823 -0.008 0.000 1.313 102 V HN 0.681 nan 8.190 nan 0.000 0.777 103 T N 0.879 115.419 114.554 -0.023 0.000 1.821 103 T HA -0.115 4.234 4.350 -0.002 0.000 0.600 103 T C 0.577 175.264 174.700 -0.022 0.000 0.922 103 T CA 0.905 62.988 62.100 -0.028 0.000 3.215 103 T CB -1.533 67.321 68.868 -0.023 0.000 1.808 103 T HN 2.262 nan 8.240 nan 0.000 0.359 104 G N 3.843 112.625 108.800 -0.029 0.000 2.325 104 G HA2 0.590 4.549 3.960 -0.002 0.000 0.298 104 G HA3 0.590 4.549 3.960 -0.002 0.000 0.298 104 G C 0.652 175.538 174.900 -0.023 0.000 1.134 104 G CA -0.076 45.015 45.100 -0.015 0.000 0.876 104 G HN 0.998 nan 8.290 nan 0.000 0.452 105 G N 0.927 109.739 108.800 0.019 0.000 2.559 105 G HA2 0.464 4.424 3.960 -0.002 0.000 0.235 105 G HA3 0.464 4.424 3.960 -0.002 0.000 0.235 105 G C 0.047 174.992 174.900 0.076 0.000 1.266 105 G CA -0.211 44.924 45.100 0.059 0.000 0.847 105 G HN 0.911 nan 8.290 nan 0.000 0.583 106 K N -0.579 119.854 120.400 0.056 0.000 2.525 106 K HA 0.628 4.947 4.320 -0.002 0.000 0.254 106 K C -1.215 175.341 176.600 -0.075 0.000 0.934 106 K CA -0.846 55.452 56.287 0.018 0.000 0.802 106 K CB 2.098 34.351 32.500 -0.411 0.000 1.295 106 K HN 0.430 nan 8.250 nan 0.000 0.433 107 T N 1.260 115.700 114.554 -0.190 0.000 2.930 107 T HA 0.625 4.974 4.350 -0.002 0.000 0.290 107 T C -1.085 173.304 174.700 -0.518 0.000 1.052 107 T CA -0.441 61.272 62.100 -0.644 0.000 1.017 107 T CB 1.003 69.133 68.868 -1.230 0.000 1.137 107 T HN 0.751 nan 8.240 nan 0.000 0.511 108 c N 3.536 121.665 118.600 -0.784 0.000 2.614 108 c HA 0.935 5.504 4.570 -0.002 0.000 0.320 108 c C -0.332 173.408 174.090 -0.584 0.000 1.200 108 c CA -0.811 55.069 56.329 -0.748 0.000 1.700 108 c CB 0.924 42.882 42.510 -0.921 0.000 2.275 108 c HN 1.020 nan 8.230 nan 0.000 0.492 109 M N 1.457 120.860 119.600 -0.328 0.000 2.755 109 M HA 0.508 4.987 4.480 -0.002 0.000 0.276 109 M C -2.340 173.770 176.300 -0.315 0.000 1.129 109 M CA -0.424 54.791 55.300 -0.140 0.000 0.832 109 M CB 1.221 33.749 32.600 -0.120 0.000 1.700 109 M HN 0.707 nan 8.290 nan 0.000 0.518 110 Y N 0.892 121.273 120.300 0.135 0.000 2.488 110 Y HA 0.698 5.247 4.550 -0.002 0.000 0.325 110 Y C 1.550 177.493 175.900 0.071 0.000 1.204 110 Y CA 0.793 58.952 58.100 0.098 0.000 1.229 110 Y CB 0.957 39.474 38.460 0.096 0.000 1.274 110 Y HN 1.009 nan 8.280 nan 0.000 0.493 111 G N 1.284 110.223 108.800 0.232 0.000 3.562 111 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.296 111 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.296 111 G C 1.279 176.192 174.900 0.022 0.000 0.884 111 G CA 1.207 46.362 45.100 0.091 0.000 0.739 111 G HN 1.906 nan 8.290 nan 0.000 1.278 112 G N -1.280 107.519 108.800 -0.003 0.000 2.305 112 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.287 112 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.287 112 G C 0.149 175.006 174.900 -0.071 0.000 1.036 112 G CA 0.694 45.775 45.100 -0.032 0.000 0.887 112 G HN 1.078 nan 8.290 nan 0.000 0.505 113 I N 0.798 121.271 120.570 -0.161 0.000 2.436 113 I HA 0.577 4.746 4.170 -0.002 0.000 0.289 113 I C 0.308 176.238 176.117 -0.311 0.000 1.010 113 I CA -0.403 60.733 61.300 -0.272 0.000 1.098 113 I CB 2.376 40.071 38.000 -0.508 0.000 1.266 113 I HN 0.259 nan 8.210 nan 0.000 0.434 114 T N 2.221 116.689 114.554 -0.143 0.000 2.881 114 T HA 0.415 4.764 4.350 -0.002 0.000 0.290 114 T C -0.546 174.221 174.700 0.112 0.000 1.000 114 T CA -1.161 60.940 62.100 0.002 0.000 0.978 114 T CB 1.409 70.281 68.868 0.005 0.000 0.997 114 T HN 0.612 nan 8.240 nan 0.000 0.443 115 K N 2.652 123.186 120.400 0.222 0.000 2.476 115 K HA -0.119 4.200 4.320 -0.002 0.000 0.273 115 K C 0.686 177.376 176.600 0.151 0.000 1.056 115 K CA 0.130 56.536 56.287 0.199 0.000 1.150 115 K CB 0.113 32.703 32.500 0.149 0.000 0.838 115 K HN 0.758 nan 8.250 nan 0.000 0.486 116 H N 2.451 121.550 119.070 0.048 0.000 2.312 116 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 116 H C 0.290 175.602 175.328 -0.025 0.000 1.051 116 H CA 1.972 58.017 56.048 -0.005 0.000 1.227 116 H CB 0.057 29.788 29.762 -0.052 0.000 1.389 116 H HN 0.846 nan 8.280 nan 0.000 0.524 117 E N 0.804 120.933 120.200 -0.118 0.000 2.442 117 E HA -0.014 4.335 4.350 -0.002 0.000 0.262 117 E C 1.015 177.538 176.600 -0.128 0.000 1.004 117 E CA 1.053 57.344 56.400 -0.180 0.000 0.928 117 E CB 0.111 29.783 29.700 -0.047 0.000 0.937 117 E HN 0.865 nan 8.360 nan 0.000 0.446 118 G N 4.634 113.355 108.800 -0.132 0.000 2.328 118 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.256 118 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.256 118 G C 1.099 175.946 174.900 -0.089 0.000 1.014 118 G CA 0.585 45.636 45.100 -0.083 0.000 0.620 118 G HN 0.620 nan 8.290 nan 0.000 0.530 119 N N 0.778 119.425 118.700 -0.087 0.000 2.409 119 N HA 0.028 4.767 4.740 -0.002 0.000 0.179 119 N C 0.609 176.032 175.510 -0.145 0.000 1.032 119 N CA 0.551 53.552 53.050 -0.082 0.000 0.898 119 N CB -0.177 38.314 38.487 0.007 0.000 0.971 119 N HN 0.690 nan 8.380 nan 0.000 0.441 120 H N 0.004 118.908 119.070 -0.276 0.000 2.705 120 H HA 0.065 4.620 4.556 -0.002 0.000 0.291 120 H C -0.117 175.123 175.328 -0.147 0.000 1.085 120 H CA -0.724 55.189 56.048 -0.226 0.000 1.357 120 H CB 0.104 29.782 29.762 -0.139 0.000 1.419 120 H HN 0.061 nan 8.280 nan 0.000 0.462 121 F N 2.789 122.745 119.950 0.010 0.000 2.338 121 F HA -0.314 4.212 4.527 -0.002 0.000 0.423 121 F C 1.865 177.684 175.800 0.032 0.000 0.916 121 F CA 0.176 58.179 58.000 0.005 0.000 1.136 121 F CB 0.337 39.323 39.000 -0.023 0.000 0.872 121 F HN 0.656 nan 8.300 nan 0.000 0.538 122 D N 2.620 123.154 120.400 0.224 0.000 2.205 122 D HA -0.218 4.421 4.640 -0.002 0.000 0.190 122 D C 1.108 177.477 176.300 0.115 0.000 1.002 122 D CA 1.853 55.930 54.000 0.129 0.000 0.848 122 D CB 0.088 40.944 40.800 0.093 0.000 0.975 122 D HN 0.547 nan 8.370 nan 0.000 0.449 123 N N -0.543 118.218 118.700 0.101 0.000 2.929 123 N HA 0.137 4.876 4.740 -0.002 0.000 0.301 123 N C 1.360 176.911 175.510 0.069 0.000 1.344 123 N CA 0.088 53.179 53.050 0.069 0.000 0.726 123 N CB -0.917 37.595 38.487 0.042 0.000 1.192 123 N HN 0.105 nan 8.380 nan 0.000 0.444 124 G N 0.761 109.585 108.800 0.039 0.000 2.879 124 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.200 124 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.200 124 G C -0.514 174.399 174.900 0.022 0.000 1.437 124 G CA 0.848 45.967 45.100 0.030 0.000 0.835 124 G HN 0.779 nan 8.290 nan 0.000 0.640 125 N N -0.840 117.848 118.700 -0.021 0.000 3.773 125 N HA -0.050 4.689 4.740 -0.002 0.000 0.318 125 N C -0.854 174.599 175.510 -0.095 0.000 1.857 125 N CA 0.725 53.722 53.050 -0.087 0.000 3.102 125 N CB -0.387 38.013 38.487 -0.145 0.000 0.356 125 N HN 0.436 nan 8.380 nan 0.000 0.913 126 L N -0.107 121.023 121.223 -0.154 0.000 2.470 126 L HA 0.315 4.654 4.340 -0.002 0.000 0.268 126 L C -0.109 176.634 176.870 -0.212 0.000 0.964 126 L CA -1.061 53.726 54.840 -0.089 0.000 0.839 126 L CB 1.979 44.026 42.059 -0.019 0.000 1.276 126 L HN 0.554 nan 8.230 nan 0.000 0.403 127 Q N 2.488 122.157 119.800 -0.219 0.000 2.255 127 Q HA 0.078 4.417 4.340 -0.002 0.000 0.280 127 Q C -0.562 175.410 176.000 -0.048 0.000 1.068 127 Q CA 0.527 56.233 55.803 -0.162 0.000 0.911 127 Q CB 0.349 29.119 28.738 0.054 0.000 1.157 127 Q HN 0.381 nan 8.270 nan 0.000 0.380 128 N N 1.699 120.354 118.700 -0.075 0.000 2.520 128 N HA 0.374 5.113 4.740 -0.002 0.000 0.273 128 N C -1.461 174.018 175.510 -0.051 0.000 1.155 128 N CA -0.198 52.821 53.050 -0.053 0.000 0.967 128 N CB 1.101 39.552 38.487 -0.060 0.000 1.092 128 N HN 0.290 nan 8.380 nan 0.000 0.457 129 V N 2.574 122.450 119.914 -0.063 0.000 2.577 129 V HA 0.378 4.497 4.120 -0.002 0.000 0.303 129 V C -0.626 175.366 176.094 -0.169 0.000 1.042 129 V CA -0.895 61.355 62.300 -0.082 0.000 0.872 129 V CB 1.687 33.485 31.823 -0.042 0.000 0.998 129 V HN 0.445 nan 8.190 nan 0.000 0.423 130 L N 5.711 126.821 121.223 -0.187 0.000 2.275 130 L HA 0.688 5.027 4.340 -0.002 0.000 0.288 130 L C -0.471 176.160 176.870 -0.399 0.000 1.046 130 L CA 0.112 54.789 54.840 -0.272 0.000 0.805 130 L CB 1.568 43.511 42.059 -0.194 0.000 1.193 130 L HN 0.499 nan 8.230 nan 0.000 0.426 131 V N 6.077 125.585 119.914 -0.676 0.000 2.347 131 V HA 0.515 4.634 4.120 -0.002 0.000 0.280 131 V C 0.267 175.981 176.094 -0.633 0.000 1.021 131 V CA -0.651 61.176 62.300 -0.789 0.000 0.847 131 V CB 1.141 32.145 31.823 -1.364 0.000 0.990 131 V HN 0.699 nan 8.190 nan 0.000 0.444 132 R N 2.905 123.167 120.500 -0.396 0.000 2.428 132 R HA 0.759 5.098 4.340 -0.002 0.000 0.294 132 R C -1.308 174.779 176.300 -0.355 0.000 1.000 132 R CA -0.501 55.397 56.100 -0.336 0.000 0.960 132 R CB 2.062 32.222 30.300 -0.234 0.000 1.076 132 R HN 0.540 nan 8.270 nan 0.000 0.475 133 V N 4.179 123.825 119.914 -0.446 0.000 2.531 133 V HA 0.343 4.462 4.120 -0.002 0.000 0.301 133 V C -1.287 174.464 176.094 -0.572 0.000 1.034 133 V CA -0.824 61.257 62.300 -0.365 0.000 0.865 133 V CB 1.561 33.294 31.823 -0.151 0.000 0.995 133 V HN 0.646 nan 8.190 nan 0.000 0.424 134 Y N 2.568 122.635 120.300 -0.390 0.000 2.345 134 Y HA 0.544 5.093 4.550 -0.002 0.000 0.331 134 Y C 0.376 176.123 175.900 -0.255 0.000 0.959 134 Y CA -0.681 57.209 58.100 -0.350 0.000 1.204 134 Y CB 1.597 39.716 38.460 -0.568 0.000 1.135 134 Y HN 0.660 nan 8.280 nan 0.000 0.477 135 E N 1.938 122.111 120.200 -0.046 0.000 2.171 135 E HA 0.324 4.673 4.350 -0.002 0.000 0.271 135 E C -0.476 176.150 176.600 0.044 0.000 0.916 135 E CA -0.974 55.429 56.400 0.005 0.000 0.774 135 E CB 1.081 30.816 29.700 0.058 0.000 1.128 135 E HN 0.657 nan 8.360 nan 0.000 0.403 136 N N 2.707 121.442 118.700 0.059 0.000 2.686 136 N HA -0.336 4.403 4.740 -0.002 0.000 0.249 136 N C -0.053 175.494 175.510 0.061 0.000 1.082 136 N CA 1.072 54.158 53.050 0.059 0.000 0.725 136 N CB -0.564 37.957 38.487 0.056 0.000 1.009 136 N HN 0.734 nan 8.380 nan 0.000 0.545 137 K N -2.907 117.545 120.400 0.086 0.000 2.837 137 K HA -0.169 4.150 4.320 -0.002 0.000 0.389 137 K C -0.041 176.682 176.600 0.205 0.000 0.540 137 K CA 0.741 57.094 56.287 0.110 0.000 1.708 137 K CB -0.471 32.064 32.500 0.059 0.000 0.933 137 K HN 0.232 nan 8.250 nan 0.000 0.448 138 R N 2.125 122.698 120.500 0.121 0.000 2.347 138 R HA 0.096 4.435 4.340 -0.002 0.000 0.304 138 R C -0.296 175.973 176.300 -0.053 0.000 1.072 138 R CA 0.181 56.320 56.100 0.065 0.000 0.980 138 R CB 0.412 30.722 30.300 0.016 0.000 0.986 138 R HN 0.215 nan 8.270 nan 0.000 0.448 139 N N 1.904 120.458 118.700 -0.243 0.000 2.671 139 N HA -0.045 4.694 4.740 -0.002 0.000 0.274 139 N C 0.910 176.228 175.510 -0.320 0.000 1.188 139 N CA -0.170 52.485 53.050 -0.658 0.000 1.065 139 N CB 0.618 38.546 38.487 -0.931 0.000 1.415 139 N HN 0.518 nan 8.380 nan 0.000 0.511 140 T N 0.382 114.804 114.554 -0.220 0.000 3.072 140 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 140 T C 0.585 175.231 174.700 -0.090 0.000 1.127 140 T CA 0.373 62.404 62.100 -0.114 0.000 1.107 140 T CB -0.204 68.627 68.868 -0.060 0.000 0.910 140 T HN 0.463 nan 8.240 nan 0.000 0.513 141 I N -0.658 119.839 120.570 -0.121 0.000 2.947 141 I HA 0.573 4.742 4.170 -0.002 0.000 0.301 141 I C -1.656 174.414 176.117 -0.077 0.000 1.453 141 I CA -0.530 60.744 61.300 -0.044 0.000 0.984 141 I CB 2.064 40.099 38.000 0.059 0.000 1.333 141 I HN 0.010 nan 8.210 nan 0.000 0.475 142 S N 4.111 119.792 115.700 -0.032 0.000 2.704 142 S HA 0.975 5.444 4.470 -0.002 0.000 0.296 142 S C -1.184 173.460 174.600 0.074 0.000 1.138 142 S CA -0.326 57.830 58.200 -0.073 0.000 0.875 142 S CB 1.896 65.001 63.200 -0.159 0.000 1.151 142 S HN 0.880 nan 8.310 nan 0.000 0.500 143 F N -0.942 118.856 119.950 -0.254 0.000 2.978 143 F HA 0.758 5.284 4.527 -0.001 0.000 0.324 143 F C -1.460 174.160 175.800 -0.300 0.000 1.157 143 F CA -0.978 56.836 58.000 -0.310 0.000 0.879 143 F CB 0.837 39.476 39.000 -0.602 0.000 1.364 143 F HN 0.529 nan 8.300 nan 0.000 0.465 144 E N 0.492 120.690 120.200 -0.003 0.000 2.359 144 E HA 0.784 5.133 4.350 -0.002 0.000 0.266 144 E C -1.696 174.957 176.600 0.089 0.000 0.920 144 E CA -1.245 55.104 56.400 -0.085 0.000 0.788 144 E CB 3.030 32.713 29.700 -0.028 0.000 1.279 144 E HN 0.951 nan 8.360 nan 0.000 0.438 145 V N -1.187 118.740 119.914 0.023 0.000 3.000 145 V HA 0.540 4.659 4.120 -0.002 0.000 0.300 145 V C -1.543 174.565 176.094 0.024 0.000 1.251 145 V CA -0.789 61.560 62.300 0.081 0.000 0.972 145 V CB 1.630 33.519 31.823 0.110 0.000 1.065 145 V HN 0.692 nan 8.190 nan 0.000 0.431 146 Q N 1.660 121.473 119.800 0.022 0.000 2.451 146 Q HA 0.859 5.198 4.340 -0.002 0.000 0.281 146 Q C -0.617 175.374 176.000 -0.015 0.000 1.099 146 Q CA -0.609 55.195 55.803 0.002 0.000 0.806 146 Q CB 2.734 31.476 28.738 0.007 0.000 1.419 146 Q HN 0.989 nan 8.270 nan 0.000 0.427 147 T N -0.875 113.684 114.554 0.008 0.000 2.590 147 T HA 0.356 4.705 4.350 -0.002 0.000 0.282 147 T C -1.524 173.210 174.700 0.056 0.000 0.989 147 T CA -0.194 61.897 62.100 -0.015 0.000 1.091 147 T CB 1.175 70.002 68.868 -0.069 0.000 1.460 147 T HN 0.858 nan 8.240 nan 0.000 0.499 148 D N 0.186 120.576 120.400 -0.016 0.000 2.848 148 D HA 0.216 4.856 4.640 -0.002 0.000 0.303 148 D C -0.612 175.444 176.300 -0.406 0.000 1.665 148 D CA -0.343 53.662 54.000 0.008 0.000 0.807 148 D CB -0.135 40.637 40.800 -0.046 0.000 1.288 148 D HN 0.433 nan 8.370 nan 0.000 0.441 149 K N 0.223 120.352 120.400 -0.452 0.000 2.426 149 K HA 0.451 4.771 4.320 -0.002 0.000 0.251 149 K C 0.469 176.690 176.600 -0.632 0.000 0.941 149 K CA -0.750 55.216 56.287 -0.534 0.000 0.808 149 K CB 2.784 35.101 32.500 -0.306 0.000 1.265 149 K HN -0.254 nan 8.250 nan 0.000 0.432 150 K N 0.103 120.096 120.400 -0.678 0.000 2.186 150 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 150 K C 0.697 177.173 176.600 -0.206 0.000 1.052 150 K CA 0.505 56.456 56.287 -0.560 0.000 0.965 150 K CB 0.382 32.592 32.500 -0.483 0.000 0.746 150 K HN 0.267 nan 8.250 nan 0.000 0.457 151 S N 1.270 116.867 115.700 -0.172 0.000 2.422 151 S HA 0.362 4.831 4.470 -0.002 0.000 0.308 151 S C -1.204 173.343 174.600 -0.089 0.000 1.097 151 S CA -0.668 57.481 58.200 -0.084 0.000 1.099 151 S CB 1.032 64.199 63.200 -0.055 0.000 0.976 151 S HN 0.028 nan 8.310 nan 0.000 0.471 152 V N 5.798 125.673 119.914 -0.066 0.000 2.760 152 V HA 0.635 4.754 4.120 -0.002 0.000 0.309 152 V C -0.002 176.056 176.094 -0.059 0.000 1.077 152 V CA -0.630 61.623 62.300 -0.079 0.000 0.910 152 V CB 2.105 33.876 31.823 -0.087 0.000 1.008 152 V HN 1.006 nan 8.190 nan 0.000 0.424 153 T N 4.315 118.825 114.554 -0.074 0.000 2.902 153 T HA 0.338 4.687 4.350 -0.002 0.000 0.301 153 T C 1.581 176.237 174.700 -0.073 0.000 1.012 153 T CA 0.332 62.392 62.100 -0.067 0.000 1.151 153 T CB 1.143 69.970 68.868 -0.069 0.000 0.946 153 T HN 1.642 nan 8.240 nan 0.000 0.542 154 A N 2.580 125.331 122.820 -0.115 0.000 1.984 154 A HA -0.365 3.954 4.320 -0.002 0.000 0.224 154 A C 2.344 179.919 177.584 -0.014 0.000 1.256 154 A CA 2.711 54.573 52.037 -0.291 0.000 0.679 154 A CB -1.265 17.590 19.000 -0.241 0.000 0.829 154 A HN 1.042 nan 8.150 nan 0.000 0.483 155 Q N -0.682 119.108 119.800 -0.018 0.000 1.942 155 Q HA -0.255 4.084 4.340 -0.002 0.000 0.203 155 Q C 2.088 178.040 176.000 -0.080 0.000 0.987 155 Q CA 1.995 57.644 55.803 -0.258 0.000 0.844 155 Q CB -0.404 27.950 28.738 -0.641 0.000 0.911 155 Q HN 0.759 nan 8.270 nan 0.000 0.423 156 E N 0.020 120.174 120.200 -0.077 0.000 2.164 156 E HA -0.286 4.063 4.350 -0.002 0.000 0.233 156 E C 1.963 178.523 176.600 -0.066 0.000 1.073 156 E CA 2.559 58.848 56.400 -0.185 0.000 0.941 156 E CB -0.479 28.934 29.700 -0.479 0.000 0.820 156 E HN 0.565 nan 8.360 nan 0.000 0.486 157 L N 0.400 121.652 121.223 0.047 0.000 2.291 157 L HA -0.087 4.252 4.340 -0.002 0.000 0.214 157 L C 2.413 179.488 176.870 0.341 0.000 1.120 157 L CA 0.843 55.791 54.840 0.180 0.000 0.799 157 L CB -0.498 41.714 42.059 0.255 0.000 0.925 157 L HN 0.207 nan 8.230 nan 0.000 0.446 158 D N 1.316 122.010 120.400 0.491 0.000 2.149 158 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 158 D C 1.924 178.505 176.300 0.468 0.000 0.990 158 D CA 1.346 55.695 54.000 0.582 0.000 0.839 158 D CB 0.038 41.287 40.800 0.748 0.000 0.948 158 D HN 0.362 nan 8.370 nan 0.000 0.460 159 I N -0.291 120.554 120.570 0.458 0.000 3.564 159 I HA -0.015 4.154 4.170 -0.002 0.000 0.294 159 I C 1.710 178.102 176.117 0.459 0.000 1.289 159 I CA 0.385 62.037 61.300 0.587 0.000 1.325 159 I CB 0.144 38.453 38.000 0.515 0.000 1.039 159 I HN -0.102 nan 8.210 nan 0.000 0.474 160 K N 0.127 120.733 120.400 0.342 0.000 2.391 160 K HA 0.294 4.614 4.320 -0.002 0.000 0.197 160 K C 1.922 178.732 176.600 0.350 0.000 1.087 160 K CA 0.507 56.970 56.287 0.292 0.000 1.012 160 K CB 0.577 33.188 32.500 0.185 0.000 0.925 160 K HN 0.181 nan 8.250 nan 0.000 0.547 161 A N 1.878 124.909 122.820 0.353 0.000 1.859 161 A HA -0.002 4.317 4.320 -0.002 0.000 0.212 161 A C 1.985 179.797 177.584 0.380 0.000 1.238 161 A CA 0.514 52.800 52.037 0.415 0.000 0.613 161 A CB -0.217 18.923 19.000 0.233 0.000 0.904 161 A HN 0.018 nan 8.150 nan 0.000 0.457 162 R N 0.354 121.018 120.500 0.274 0.000 2.117 162 R HA -0.206 4.133 4.340 -0.002 0.000 0.243 162 R C 2.112 178.607 176.300 0.324 0.000 1.143 162 R CA 1.617 57.848 56.100 0.218 0.000 0.968 162 R CB -0.967 29.379 30.300 0.076 0.000 0.863 162 R HN 0.800 nan 8.270 nan 0.000 0.444 163 N N 0.294 119.228 118.700 0.390 0.000 2.025 163 N HA -0.227 4.512 4.740 -0.002 0.000 0.194 163 N C 1.883 177.544 175.510 0.250 0.000 1.044 163 N CA 1.315 54.574 53.050 0.349 0.000 0.851 163 N CB -0.210 38.488 38.487 0.352 0.000 1.036 163 N HN 0.119 nan 8.380 nan 0.000 0.422 164 F N 1.608 121.584 119.950 0.043 0.000 2.063 164 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 164 F C 2.007 177.712 175.800 -0.159 0.000 1.109 164 F CA 1.473 59.386 58.000 -0.144 0.000 1.212 164 F CB -0.237 38.508 39.000 -0.424 0.000 0.973 164 F HN 0.067 nan 8.300 nan 0.000 0.480 165 L N -0.092 121.248 121.223 0.195 0.000 2.599 165 L HA -0.053 4.286 4.340 -0.002 0.000 0.230 165 L C 1.899 178.774 176.870 0.009 0.000 1.141 165 L CA 0.064 54.976 54.840 0.121 0.000 0.877 165 L CB -0.294 41.866 42.059 0.168 0.000 1.009 165 L HN 0.288 nan 8.230 nan 0.000 0.447 166 I N -0.650 119.939 120.570 0.031 0.000 2.339 166 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 166 I C 1.700 177.807 176.117 -0.016 0.000 1.096 166 I CA 1.241 62.572 61.300 0.053 0.000 1.408 166 I CB -0.288 37.813 38.000 0.169 0.000 1.092 166 I HN 0.309 nan 8.210 nan 0.000 0.423 167 N N 0.990 119.633 118.700 -0.093 0.000 2.171 167 N HA -0.176 4.563 4.740 -0.002 0.000 0.184 167 N C 1.754 177.116 175.510 -0.246 0.000 1.021 167 N CA 0.879 53.830 53.050 -0.164 0.000 0.854 167 N CB 0.003 38.385 38.487 -0.174 0.000 0.994 167 N HN 0.074 nan 8.380 nan 0.000 0.426 168 K N 0.421 120.575 120.400 -0.410 0.000 2.305 168 K HA 0.159 4.478 4.320 -0.002 0.000 0.199 168 K C 0.696 177.217 176.600 -0.132 0.000 1.047 168 K CA 0.874 56.941 56.287 -0.368 0.000 0.976 168 K CB 0.556 32.660 32.500 -0.660 0.000 0.765 168 K HN -0.097 nan 8.250 nan 0.000 0.474 169 K N -0.259 120.109 120.400 -0.054 0.000 2.553 169 K HA 0.190 4.510 4.320 -0.002 0.000 0.205 169 K C -0.860 175.771 176.600 0.051 0.000 1.168 169 K CA -0.004 56.308 56.287 0.042 0.000 1.043 169 K CB 0.395 32.978 32.500 0.139 0.000 0.967 169 K HN 0.168 nan 8.250 nan 0.000 0.585 170 N N 1.903 120.610 118.700 0.012 0.000 2.688 170 N HA -0.224 4.515 4.740 -0.002 0.000 0.258 170 N C 0.835 176.375 175.510 0.049 0.000 1.016 170 N CA 0.221 53.286 53.050 0.024 0.000 0.747 170 N CB -0.751 37.737 38.487 0.001 0.000 0.895 170 N HN 0.064 nan 8.380 nan 0.000 0.543 171 L N 0.106 121.342 121.223 0.022 0.000 1.997 171 L HA -0.138 4.201 4.340 -0.002 0.000 0.216 171 L C 0.180 176.893 176.870 -0.262 0.000 1.074 171 L CA 1.888 56.669 54.840 -0.099 0.000 0.763 171 L CB -0.282 41.553 42.059 -0.374 0.000 0.890 171 L HN 0.347 nan 8.230 nan 0.000 0.434 172 Y N -0.308 120.076 120.300 0.141 0.000 2.409 172 Y HA 0.571 5.120 4.550 -0.002 0.000 0.339 172 Y C 0.437 176.388 175.900 0.084 0.000 1.033 172 Y CA -1.079 57.078 58.100 0.095 0.000 1.094 172 Y CB 1.051 39.554 38.460 0.071 0.000 1.210 172 Y HN 0.148 nan 8.280 nan 0.000 0.456 173 E N 1.245 121.588 120.200 0.238 0.000 2.396 173 E HA 0.233 4.582 4.350 -0.002 0.000 0.251 173 E C 0.003 176.700 176.600 0.160 0.000 0.949 173 E CA -0.825 55.684 56.400 0.182 0.000 0.834 173 E CB 1.184 30.966 29.700 0.136 0.000 1.309 173 E HN 0.600 nan 8.360 nan 0.000 0.405 174 F N 1.590 121.588 119.950 0.080 0.000 2.113 174 F HA -0.156 4.370 4.527 -0.002 0.000 0.297 174 F C 1.776 177.613 175.800 0.061 0.000 1.103 174 F CA 2.094 60.131 58.000 0.062 0.000 1.248 174 F CB 0.158 39.181 39.000 0.039 0.000 0.999 174 F HN 0.461 nan 8.300 nan 0.000 0.475 175 N N -1.445 117.314 118.700 0.098 0.000 2.460 175 N HA 0.030 4.769 4.740 -0.002 0.000 0.193 175 N C 0.806 176.317 175.510 0.003 0.000 1.080 175 N CA 0.859 53.913 53.050 0.007 0.000 0.869 175 N CB 0.567 39.187 38.487 0.222 0.000 1.201 175 N HN 0.349 nan 8.380 nan 0.000 0.457 176 S N -0.919 114.815 115.700 0.057 0.000 3.923 176 S HA 0.562 5.031 4.470 -0.002 0.000 0.280 176 S C -1.273 173.396 174.600 0.115 0.000 1.070 176 S CA -0.243 58.006 58.200 0.081 0.000 1.300 176 S CB 0.860 64.096 63.200 0.060 0.000 1.322 176 S HN 0.414 nan 8.310 nan 0.000 0.762 177 S N -0.006 115.754 115.700 0.100 0.000 2.607 177 S HA 0.626 5.095 4.470 -0.002 0.000 0.273 177 S C -2.692 171.878 174.600 -0.050 0.000 1.148 177 S CA -1.025 57.219 58.200 0.073 0.000 0.833 177 S CB 1.178 64.489 63.200 0.185 0.000 1.130 177 S HN 0.361 nan 8.310 nan 0.000 0.470 178 P HA 0.155 nan 4.420 nan 0.000 0.230 178 P C -0.653 176.297 177.300 -0.584 0.000 1.158 178 P CA 0.835 63.632 63.100 -0.505 0.000 0.769 178 P CB -0.254 31.006 31.700 -0.733 0.000 0.807 179 Y N -1.236 119.074 120.300 0.016 0.000 2.534 179 Y HA 0.316 4.865 4.550 -0.001 0.000 0.329 179 Y C 1.845 177.776 175.900 0.052 0.000 1.154 179 Y CA -0.808 57.305 58.100 0.023 0.000 1.192 179 Y CB 1.314 39.776 38.460 0.003 0.000 1.275 179 Y HN -0.277 nan 8.280 nan 0.000 0.491 180 E N 0.182 120.522 120.200 0.234 0.000 2.244 180 E HA 0.087 4.436 4.350 -0.002 0.000 0.196 180 E C -0.305 176.405 176.600 0.183 0.000 0.939 180 E CA 0.665 57.168 56.400 0.172 0.000 0.884 180 E CB 0.487 30.264 29.700 0.128 0.000 0.850 180 E HN 0.679 nan 8.360 nan 0.000 0.481 181 T N -2.621 112.039 114.554 0.176 0.000 2.864 181 T HA 0.812 5.161 4.350 -0.002 0.000 0.299 181 T C -0.084 174.681 174.700 0.108 0.000 1.166 181 T CA -0.643 61.556 62.100 0.165 0.000 1.007 181 T CB 1.763 70.722 68.868 0.151 0.000 1.219 181 T HN 0.150 nan 8.240 nan 0.000 0.506 182 G N 0.844 109.719 108.800 0.125 0.000 2.761 182 G HA2 0.625 4.584 3.960 -0.002 0.000 0.296 182 G HA3 0.625 4.584 3.960 -0.002 0.000 0.296 182 G C -1.735 173.276 174.900 0.184 0.000 1.416 182 G CA -0.933 44.186 45.100 0.031 0.000 1.105 182 G HN 1.133 nan 8.290 nan 0.000 0.565 183 Y N 0.051 120.402 120.300 0.084 0.000 2.625 183 Y HA 0.827 5.376 4.550 -0.002 0.000 0.338 183 Y C -1.283 174.706 175.900 0.148 0.000 1.123 183 Y CA -2.023 56.182 58.100 0.176 0.000 1.046 183 Y CB 2.034 40.571 38.460 0.129 0.000 1.299 183 Y HN 0.631 nan 8.280 nan 0.000 0.464 184 I N 2.753 123.579 120.570 0.426 0.000 2.476 184 I HA 0.428 4.597 4.170 -0.002 0.000 0.281 184 I C -1.327 174.893 176.117 0.172 0.000 1.040 184 I CA -0.749 60.656 61.300 0.175 0.000 1.094 184 I CB 0.925 39.005 38.000 0.133 0.000 1.219 184 I HN 0.776 nan 8.210 nan 0.000 0.450 185 K N 7.027 127.488 120.400 0.102 0.000 2.276 185 K HA 0.401 4.720 4.320 -0.002 0.000 0.285 185 K C -1.369 175.019 176.600 -0.353 0.000 1.062 185 K CA -0.422 55.884 56.287 0.032 0.000 0.918 185 K CB 0.636 33.200 32.500 0.107 0.000 1.055 185 K HN 0.420 nan 8.250 nan 0.000 0.477 186 F N 5.056 124.736 119.950 -0.451 0.000 2.394 186 F HA 0.386 4.912 4.527 -0.002 0.000 0.340 186 F C 0.205 175.690 175.800 -0.525 0.000 1.105 186 F CA -0.721 56.925 58.000 -0.590 0.000 1.124 186 F CB 0.758 39.179 39.000 -0.965 0.000 1.145 186 F HN 0.257 nan 8.300 nan 0.000 0.505 187 I N 2.236 122.735 120.570 -0.119 0.000 2.439 187 I HA 0.257 4.426 4.170 -0.002 0.000 0.283 187 I C -0.408 175.710 176.117 0.001 0.000 1.023 187 I CA -0.535 60.732 61.300 -0.056 0.000 1.100 187 I CB 1.472 39.446 38.000 -0.044 0.000 1.238 187 I HN 0.555 nan 8.210 nan 0.000 0.445 188 E N 3.848 124.074 120.200 0.044 0.000 2.373 188 E HA 0.058 4.407 4.350 -0.002 0.000 0.263 188 E C 0.942 177.572 176.600 0.049 0.000 1.073 188 E CA -0.277 56.168 56.400 0.075 0.000 0.894 188 E CB 0.824 30.601 29.700 0.128 0.000 1.008 188 E HN 0.657 nan 8.360 nan 0.000 0.420 189 N N 2.601 121.327 118.700 0.044 0.000 2.096 189 N HA -0.319 4.420 4.740 -0.002 0.000 0.195 189 N C 0.893 176.422 175.510 0.031 0.000 1.017 189 N CA 1.762 54.831 53.050 0.032 0.000 0.870 189 N CB -0.701 37.804 38.487 0.030 0.000 1.024 189 N HN 0.542 nan 8.380 nan 0.000 0.434 190 N N 0.469 119.193 118.700 0.039 0.000 2.668 190 N HA -0.008 4.731 4.740 -0.002 0.000 0.201 190 N C 1.165 176.698 175.510 0.038 0.000 1.408 190 N CA 0.877 53.949 53.050 0.037 0.000 0.905 190 N CB -1.223 37.289 38.487 0.042 0.000 1.093 190 N HN 0.548 nan 8.380 nan 0.000 0.453 191 G N -0.125 108.696 108.800 0.035 0.000 2.243 191 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.276 191 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.276 191 G C 0.208 175.139 174.900 0.051 0.000 0.997 191 G CA 0.627 45.748 45.100 0.035 0.000 0.693 191 G HN 0.728 nan 8.290 nan 0.000 0.529 192 N N 0.921 119.668 118.700 0.077 0.000 2.447 192 N HA 0.416 5.155 4.740 -0.002 0.000 0.263 192 N C 0.495 176.093 175.510 0.146 0.000 1.226 192 N CA 1.110 54.235 53.050 0.125 0.000 0.906 192 N CB 0.536 39.127 38.487 0.173 0.000 1.060 192 N HN 0.550 nan 8.380 nan 0.000 0.468 193 T N 0.924 115.575 114.554 0.162 0.000 2.893 193 T HA 0.761 5.110 4.350 -0.002 0.000 0.291 193 T C -0.655 174.204 174.700 0.265 0.000 1.028 193 T CA -0.825 61.341 62.100 0.111 0.000 0.995 193 T CB 0.445 69.351 68.868 0.063 0.000 1.051 193 T HN 0.332 nan 8.240 nan 0.000 0.470 194 F N 0.257 120.259 119.950 0.087 0.000 2.613 194 F HA 0.864 5.390 4.527 -0.002 0.000 0.310 194 F C -1.226 174.598 175.800 0.039 0.000 1.085 194 F CA -1.525 56.464 58.000 -0.018 0.000 0.945 194 F CB 1.529 40.458 39.000 -0.117 0.000 1.298 194 F HN 0.857 nan 8.300 nan 0.000 0.455 195 W N 1.451 122.779 121.300 0.047 0.000 2.998 195 W HA 0.623 5.281 4.660 -0.002 0.000 0.335 195 W C -2.567 173.998 176.519 0.077 0.000 1.110 195 W CA -1.760 55.566 57.345 -0.032 0.000 1.230 195 W CB 0.333 29.757 29.460 -0.060 0.000 1.405 195 W HN 0.690 nan 8.180 nan 0.000 0.493 196 Y N 1.930 122.487 120.300 0.430 0.000 2.323 196 Y HA 0.101 4.650 4.550 -0.002 0.000 0.331 196 Y C 0.858 177.032 175.900 0.456 0.000 1.092 196 Y CA -0.880 57.348 58.100 0.213 0.000 1.150 196 Y CB 1.231 39.827 38.460 0.226 0.000 1.200 196 Y HN 0.286 nan 8.280 nan 0.000 0.472 197 D N 3.616 124.310 120.400 0.490 0.000 2.382 197 D HA 0.020 4.659 4.640 -0.002 0.000 0.259 197 D C 0.344 176.990 176.300 0.576 0.000 1.224 197 D CA 0.422 54.744 54.000 0.536 0.000 0.894 197 D CB 0.863 41.853 40.800 0.317 0.000 1.127 197 D HN 0.635 nan 8.370 nan 0.000 0.487 198 M N 3.193 123.106 119.600 0.523 0.000 2.628 198 M HA 0.046 4.525 4.480 -0.002 0.000 0.232 198 M C -0.001 176.551 176.300 0.420 0.000 1.128 198 M CA 0.544 56.127 55.300 0.471 0.000 1.040 198 M CB 0.188 32.980 32.600 0.320 0.000 1.608 198 M HN 0.249 nan 8.290 nan 0.000 0.507 199 M N 0.384 120.230 119.600 0.411 0.000 2.619 199 M HA 0.503 4.982 4.480 -0.002 0.000 0.297 199 M C -2.564 173.854 176.300 0.197 0.000 1.229 199 M CA -1.992 53.471 55.300 0.272 0.000 0.860 199 M CB 1.994 34.782 32.600 0.314 0.000 1.741 199 M HN -0.274 nan 8.290 nan 0.000 0.462 200 P HA 0.302 nan 4.420 nan 0.000 0.278 200 P C -0.712 176.306 177.300 -0.470 0.000 1.238 200 P CA -0.246 62.639 63.100 -0.359 0.000 0.794 200 P CB 0.567 31.643 31.700 -1.041 0.000 0.955 201 A N 4.778 127.297 122.820 -0.501 0.000 2.387 201 A HA 0.380 4.699 4.320 -0.002 0.000 0.251 201 A C -2.009 175.423 177.584 -0.253 0.000 1.113 201 A CA -0.796 50.796 52.037 -0.743 0.000 0.794 201 A CB -1.776 17.052 19.000 -0.285 0.000 1.069 201 A HN 0.451 nan 8.150 nan 0.000 0.506 202 P HA 0.546 nan 4.420 nan 0.000 0.276 202 P C 0.275 177.668 177.300 0.155 0.000 1.244 202 P CA 0.963 64.118 63.100 0.091 0.000 0.801 202 P CB 0.917 32.667 31.700 0.084 0.000 1.006 203 G N 1.366 110.281 108.800 0.190 0.000 2.371 203 G HA2 0.021 3.980 3.960 -0.002 0.000 0.663 203 G HA3 0.021 3.980 3.960 -0.002 0.000 0.663 203 G C -0.570 174.418 174.900 0.146 0.000 1.311 203 G CA 0.008 45.194 45.100 0.143 0.000 0.985 203 G HN 0.599 nan 8.290 nan 0.000 0.566 204 D N -0.182 120.262 120.400 0.072 0.000 2.368 204 D HA 0.268 4.907 4.640 -0.002 0.000 0.218 204 D C 0.535 176.868 176.300 0.056 0.000 1.112 204 D CA 0.441 54.429 54.000 -0.021 0.000 0.834 204 D CB 0.211 40.987 40.800 -0.041 0.000 0.953 204 D HN 0.510 nan 8.370 nan 0.000 0.505 205 K N -0.515 120.017 120.400 0.219 0.000 2.512 205 K HA 0.506 4.825 4.320 -0.002 0.000 0.263 205 K C -1.759 175.083 176.600 0.404 0.000 0.966 205 K CA -0.867 55.581 56.287 0.268 0.000 0.851 205 K CB 2.265 34.849 32.500 0.140 0.000 1.395 205 K HN -0.044 nan 8.250 nan 0.000 0.440 206 F N 1.975 122.021 119.950 0.161 0.000 2.536 206 F HA 0.342 4.867 4.527 -0.002 0.000 0.322 206 F C -1.358 174.440 175.800 -0.004 0.000 1.144 206 F CA -0.980 57.014 58.000 -0.010 0.000 0.924 206 F CB 1.354 40.284 39.000 -0.117 0.000 1.181 206 F HN 0.400 nan 8.300 nan 0.000 0.438 207 D N 5.077 125.091 120.400 -0.643 0.000 2.392 207 D HA 0.197 4.836 4.640 -0.002 0.000 0.228 207 D C 0.504 176.311 176.300 -0.822 0.000 1.074 207 D CA 0.051 53.743 54.000 -0.513 0.000 0.838 207 D CB 1.666 42.313 40.800 -0.254 0.000 1.067 207 D HN 0.802 nan 8.370 nan 0.000 0.511 208 Q N 1.682 121.100 119.800 -0.637 0.000 2.230 208 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 208 Q C 1.647 177.443 176.000 -0.340 0.000 0.963 208 Q CA 0.786 56.333 55.803 -0.428 0.000 0.866 208 Q CB 0.224 28.961 28.738 -0.002 0.000 0.931 208 Q HN 0.467 nan 8.270 nan 0.000 0.452 209 S N 0.397 115.858 115.700 -0.398 0.000 2.368 209 S HA -0.185 4.284 4.470 -0.002 0.000 0.224 209 S C 1.833 176.186 174.600 -0.412 0.000 1.029 209 S CA 1.621 59.437 58.200 -0.640 0.000 0.988 209 S CB 0.033 63.047 63.200 -0.309 0.000 0.838 209 S HN 0.303 nan 8.310 nan 0.000 0.462 210 K N -0.877 119.334 120.400 -0.315 0.000 2.099 210 K HA 0.006 4.326 4.320 -0.002 0.000 0.203 210 K C 1.986 178.399 176.600 -0.312 0.000 1.047 210 K CA 0.865 56.976 56.287 -0.293 0.000 0.963 210 K CB -0.760 31.617 32.500 -0.205 0.000 0.759 210 K HN 0.337 nan 8.250 nan 0.000 0.451 211 Y N 1.861 121.942 120.300 -0.365 0.000 2.029 211 Y HA -0.295 4.255 4.550 -0.001 0.000 0.269 211 Y C 1.593 177.285 175.900 -0.346 0.000 1.201 211 Y CA 2.202 60.143 58.100 -0.264 0.000 1.115 211 Y CB -0.324 38.054 38.460 -0.136 0.000 0.945 211 Y HN 0.063 nan 8.280 nan 0.000 0.497 212 L N -0.009 121.081 121.223 -0.223 0.000 2.549 212 L HA -0.218 4.121 4.340 -0.002 0.000 0.229 212 L C 2.254 178.729 176.870 -0.658 0.000 1.158 212 L CA 0.775 55.474 54.840 -0.235 0.000 0.842 212 L CB -0.408 41.749 42.059 0.163 0.000 0.952 212 L HN 0.467 nan 8.230 nan 0.000 0.452 213 M N -0.292 118.728 119.600 -0.966 0.000 2.595 213 M HA -0.119 4.360 4.480 -0.002 0.000 0.248 213 M C 2.171 178.029 176.300 -0.737 0.000 1.119 213 M CA 0.644 55.167 55.300 -1.295 0.000 1.079 213 M CB 0.137 32.212 32.600 -0.876 0.000 1.472 213 M HN 0.381 nan 8.290 nan 0.000 0.501 214 M N -1.150 118.005 119.600 -0.742 0.000 2.279 214 M HA -0.199 4.280 4.480 -0.002 0.000 0.264 214 M C 0.671 176.675 176.300 -0.494 0.000 1.062 214 M CA 1.861 56.741 55.300 -0.699 0.000 1.099 214 M CB -0.796 31.210 32.600 -0.990 0.000 1.394 214 M HN 0.159 nan 8.290 nan 0.000 0.426 215 Y N 0.869 120.976 120.300 -0.323 0.000 2.553 215 Y HA 0.090 4.639 4.550 -0.002 0.000 0.303 215 Y C 1.897 177.758 175.900 -0.065 0.000 1.194 215 Y CA -0.147 57.861 58.100 -0.154 0.000 1.305 215 Y CB -0.810 37.634 38.460 -0.025 0.000 1.045 215 Y HN 0.517 nan 8.280 nan 0.000 0.514 216 N N 1.009 119.698 118.700 -0.019 0.000 2.137 216 N HA -0.211 4.528 4.740 -0.002 0.000 0.190 216 N C 1.330 176.854 175.510 0.022 0.000 1.017 216 N CA 1.447 54.501 53.050 0.007 0.000 0.859 216 N CB 0.012 38.426 38.487 -0.121 0.000 1.002 216 N HN 0.463 nan 8.380 nan 0.000 0.428 217 D N -0.202 120.185 120.400 -0.021 0.000 2.269 217 D HA -0.149 4.490 4.640 -0.002 0.000 0.208 217 D C 0.467 176.760 176.300 -0.011 0.000 0.963 217 D CA 0.499 54.475 54.000 -0.039 0.000 0.864 217 D CB -0.861 39.884 40.800 -0.092 0.000 0.936 217 D HN 0.200 nan 8.370 nan 0.000 0.505 218 N N -0.173 118.534 118.700 0.012 0.000 2.693 218 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 218 N C -0.730 174.766 175.510 -0.023 0.000 1.119 218 N CA 0.543 53.593 53.050 0.001 0.000 0.717 218 N CB -0.818 37.669 38.487 0.001 0.000 1.071 218 N HN 0.165 nan 8.380 nan 0.000 0.555 219 K N 0.847 121.215 120.400 -0.053 0.000 2.491 219 K HA -0.015 4.305 4.320 -0.002 0.000 0.279 219 K C -0.160 176.391 176.600 -0.081 0.000 1.026 219 K CA 1.100 57.313 56.287 -0.123 0.000 1.070 219 K CB 0.058 32.407 32.500 -0.251 0.000 0.887 219 K HN 0.329 nan 8.250 nan 0.000 0.481 220 T N 0.124 114.641 114.554 -0.063 0.000 2.925 220 T HA 0.581 4.931 4.350 -0.002 0.000 0.285 220 T C -0.015 174.683 174.700 -0.004 0.000 1.021 220 T CA -1.022 61.061 62.100 -0.029 0.000 1.042 220 T CB 1.733 70.597 68.868 -0.007 0.000 1.037 220 T HN 0.395 nan 8.240 nan 0.000 0.481 221 V N -1.229 118.695 119.914 0.016 0.000 3.012 221 V HA 0.649 4.768 4.120 -0.002 0.000 0.307 221 V C -1.563 174.562 176.094 0.051 0.000 1.166 221 V CA -1.213 61.126 62.300 0.066 0.000 0.974 221 V CB 2.101 34.001 31.823 0.129 0.000 1.040 221 V HN 0.917 nan 8.190 nan 0.000 0.428 222 D N 3.346 123.782 120.400 0.061 0.000 2.352 222 D HA 0.301 4.940 4.640 -0.002 0.000 0.245 222 D C 1.434 177.775 176.300 0.068 0.000 1.224 222 D CA 0.716 54.745 54.000 0.048 0.000 0.879 222 D CB 1.700 42.528 40.800 0.047 0.000 1.057 222 D HN 0.943 nan 8.370 nan 0.000 0.491 223 S N 4.492 120.234 115.700 0.069 0.000 2.359 223 S HA -0.359 4.110 4.470 -0.002 0.000 0.223 223 S C 1.656 176.323 174.600 0.111 0.000 1.039 223 S CA 1.528 59.789 58.200 0.101 0.000 1.042 223 S CB -0.613 62.674 63.200 0.146 0.000 0.915 223 S HN 0.706 nan 8.310 nan 0.000 0.439 224 K N 1.633 122.122 120.400 0.149 0.000 2.286 224 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 224 K C 1.949 178.579 176.600 0.051 0.000 1.045 224 K CA 1.650 57.997 56.287 0.099 0.000 0.935 224 K CB -0.442 32.131 32.500 0.123 0.000 0.737 224 K HN 0.668 nan 8.250 nan 0.000 0.460 225 S N -0.284 115.447 115.700 0.051 0.000 2.882 225 S HA 0.087 4.556 4.470 -0.002 0.000 0.258 225 S C 0.656 175.275 174.600 0.033 0.000 1.081 225 S CA -0.236 57.985 58.200 0.034 0.000 0.886 225 S CB -0.140 63.083 63.200 0.039 0.000 0.855 225 S HN 0.089 nan 8.310 nan 0.000 0.467 226 V N 3.252 123.200 119.914 0.056 0.000 3.005 226 V HA 0.112 4.231 4.120 -0.002 0.000 0.287 226 V C -0.510 175.599 176.094 0.025 0.000 1.344 226 V CA 0.755 63.097 62.300 0.070 0.000 1.410 226 V CB 0.301 32.210 31.823 0.142 0.000 0.913 226 V HN 0.401 nan 8.190 nan 0.000 0.525 227 K N 5.543 125.941 120.400 -0.004 0.000 2.350 227 K HA 0.705 5.024 4.320 -0.002 0.000 0.241 227 K C -0.900 175.587 176.600 -0.189 0.000 0.994 227 K CA -0.558 55.680 56.287 -0.082 0.000 0.839 227 K CB 2.023 34.478 32.500 -0.074 0.000 1.244 227 K HN 0.642 nan 8.250 nan 0.000 0.443 228 I N 0.906 121.309 120.570 -0.278 0.000 2.656 228 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 228 I C -0.690 175.219 176.117 -0.347 0.000 1.144 228 I CA -0.604 60.416 61.300 -0.466 0.000 1.038 228 I CB 2.579 40.215 38.000 -0.606 0.000 1.244 228 I HN 0.341 nan 8.210 nan 0.000 0.420 229 E N 4.588 124.616 120.200 -0.287 0.000 2.246 229 E HA 0.529 4.878 4.350 -0.002 0.000 0.266 229 E C -1.481 175.060 176.600 -0.098 0.000 0.880 229 E CA -0.671 55.667 56.400 -0.104 0.000 0.762 229 E CB 3.280 33.063 29.700 0.138 0.000 1.180 229 E HN 0.218 nan 8.360 nan 0.000 0.416 230 V N 3.742 123.552 119.914 -0.173 0.000 2.398 230 V HA 0.252 4.371 4.120 -0.002 0.000 0.286 230 V C -0.379 175.521 176.094 -0.323 0.000 1.026 230 V CA -0.679 61.502 62.300 -0.198 0.000 0.868 230 V CB 1.237 32.958 31.823 -0.170 0.000 0.982 230 V HN 0.660 nan 8.190 nan 0.000 0.443 231 H N 5.913 124.657 119.070 -0.543 0.000 2.551 231 H HA 0.542 5.097 4.556 -0.002 0.000 0.321 231 H C -1.023 174.047 175.328 -0.429 0.000 1.028 231 H CA -0.408 55.318 56.048 -0.536 0.000 1.215 231 H CB 1.836 31.016 29.762 -0.970 0.000 1.414 231 H HN 0.419 nan 8.280 nan 0.000 0.480 232 L N 3.749 124.832 121.223 -0.234 0.000 2.372 232 L HA 0.255 4.594 4.340 -0.002 0.000 0.274 232 L C 0.540 177.357 176.870 -0.088 0.000 0.988 232 L CA -0.640 54.035 54.840 -0.275 0.000 0.833 232 L CB 1.884 43.564 42.059 -0.632 0.000 1.236 232 L HN 0.587 nan 8.230 nan 0.000 0.410 233 T N -1.502 113.064 114.554 0.019 0.000 2.897 233 T HA 0.803 5.152 4.350 -0.002 0.000 0.278 233 T C 0.207 175.033 174.700 0.211 0.000 0.981 233 T CA -0.563 61.599 62.100 0.103 0.000 0.973 233 T CB 1.931 70.854 68.868 0.091 0.000 1.092 233 T HN 0.592 nan 8.240 nan 0.000 0.543 234 T N -2.177 112.477 114.554 0.168 0.000 2.742 234 T HA 0.710 5.059 4.350 -0.002 0.000 0.282 234 T C 0.035 174.785 174.700 0.082 0.000 1.025 234 T CA -0.933 61.249 62.100 0.136 0.000 1.020 234 T CB 2.081 71.007 68.868 0.097 0.000 1.317 234 T HN 0.452 nan 8.240 nan 0.000 0.538 235 K N -0.351 120.081 120.400 0.054 0.000 2.638 235 K HA 0.334 4.653 4.320 -0.002 0.000 0.207 235 K C 1.495 178.109 176.600 0.025 0.000 1.429 235 K CA -0.067 56.244 56.287 0.041 0.000 0.957 235 K CB -0.605 31.921 32.500 0.044 0.000 1.733 235 K HN 0.494 nan 8.250 nan 0.000 0.474 236 N N 0.549 119.258 118.700 0.015 0.000 2.219 236 N HA 0.042 4.781 4.740 -0.002 0.000 0.238 236 N C 0.840 176.350 175.510 0.001 0.000 1.061 236 N CA 0.869 53.924 53.050 0.008 0.000 1.162 236 N CB -0.600 37.892 38.487 0.008 0.000 1.518 236 N HN 0.115 nan 8.380 nan 0.000 0.609 237 G N 0.000 108.796 108.800 -0.006 0.000 5.446 237 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 237 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 237 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925