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 3ln2_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE DDPQGIRAWV AWRNHcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.583 176.600 -0.028 0.000 0.988 1 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.368 32.500 -0.221 0.000 1.064 2 V N 5.226 125.109 119.914 -0.051 0.000 2.328 2 V HA 0.409 4.531 4.120 0.003 0.000 0.278 2 V C -0.263 175.844 176.094 0.022 0.000 1.021 2 V CA -0.574 61.756 62.300 0.049 0.000 0.838 2 V CB 0.314 32.161 31.823 0.040 0.000 0.999 2 V HN 0.562 nan 8.190 nan 0.000 0.447 3 F N 2.721 122.686 119.950 0.024 0.000 2.459 3 F HA 0.214 4.742 4.527 0.002 0.000 0.346 3 F C 1.068 176.858 175.800 -0.016 0.000 1.128 3 F CA 0.214 58.195 58.000 -0.032 0.000 1.268 3 F CB 0.582 39.513 39.000 -0.116 0.000 1.161 3 F HN 0.443 nan 8.300 nan 0.000 0.583 4 E N 3.665 123.925 120.200 0.101 0.000 2.366 4 E HA 0.048 4.399 4.350 0.003 0.000 0.266 4 E C 1.195 177.765 176.600 -0.049 0.000 1.051 4 E CA -0.274 56.159 56.400 0.055 0.000 0.884 4 E CB 0.883 30.596 29.700 0.023 0.000 1.006 4 E HN 0.719 nan 8.360 nan 0.000 0.417 5 R N 2.876 123.328 120.500 -0.081 0.000 2.143 5 R HA -0.232 4.110 4.340 0.003 0.000 0.239 5 R C 2.065 178.264 176.300 -0.168 0.000 1.126 5 R CA 2.698 58.658 56.100 -0.234 0.000 0.927 5 R CB -0.607 29.703 30.300 0.017 0.000 0.860 5 R HN 0.678 nan 8.270 nan 0.000 0.433 6 c N 0.375 118.942 118.600 -0.055 0.000 2.435 6 c HA -0.029 4.543 4.570 0.003 0.000 0.279 6 c C 2.557 176.635 174.090 -0.020 0.000 1.321 6 c CA 0.722 57.034 56.329 -0.027 0.000 1.752 6 c CB -0.828 41.680 42.510 -0.003 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.604 120.806 120.200 0.003 0.000 2.058 7 E HA -0.259 4.093 4.350 0.003 0.000 0.194 7 E C 2.046 178.695 176.600 0.082 0.000 0.997 7 E CA 1.279 57.717 56.400 0.063 0.000 0.801 7 E CB -0.199 29.561 29.700 0.100 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.911 122.128 121.223 -0.010 0.000 2.027 8 L HA -0.073 4.269 4.340 0.003 0.000 0.206 8 L C 2.317 179.064 176.870 -0.204 0.000 1.074 8 L CA 2.183 56.867 54.840 -0.261 0.000 0.745 8 L CB -0.853 40.880 42.059 -0.543 0.000 0.898 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.158 122.579 122.820 -0.138 0.000 1.873 9 A HA -0.269 4.053 4.320 0.003 0.000 0.218 9 A C 2.424 179.986 177.584 -0.038 0.000 1.193 9 A CA 2.155 54.156 52.037 -0.060 0.000 0.629 9 A CB -0.639 18.352 19.000 -0.015 0.000 0.826 9 A HN 0.525 nan 8.150 nan 0.000 0.447 10 R N -1.153 119.333 120.500 -0.024 0.000 2.096 10 R HA -0.082 4.259 4.340 0.003 0.000 0.235 10 R C 2.243 178.531 176.300 -0.019 0.000 1.127 10 R CA 1.728 57.822 56.100 -0.009 0.000 0.968 10 R CB -0.710 29.593 30.300 0.005 0.000 0.861 10 R HN 0.563 nan 8.270 nan 0.000 0.440 11 T N 1.572 116.107 114.554 -0.031 0.000 2.777 11 T HA -0.043 4.308 4.350 0.003 0.000 0.266 11 T C 1.895 176.540 174.700 -0.092 0.000 1.040 11 T CA 0.925 63.000 62.100 -0.042 0.000 1.141 11 T CB -0.078 68.776 68.868 -0.024 0.000 0.868 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.645 121.792 121.223 -0.127 0.000 2.056 12 L HA -0.050 4.292 4.340 0.003 0.000 0.207 12 L C 2.683 179.488 176.870 -0.109 0.000 1.078 12 L CA 1.273 56.026 54.840 -0.145 0.000 0.749 12 L CB -0.472 41.506 42.059 -0.135 0.000 0.901 12 L HN 0.211 nan 8.230 nan 0.000 0.433 13 K N 0.695 121.062 120.400 -0.054 0.000 2.026 13 K HA -0.245 4.077 4.320 0.003 0.000 0.208 13 K C 2.333 178.915 176.600 -0.030 0.000 1.048 13 K CA 1.461 57.734 56.287 -0.023 0.000 0.929 13 K CB -0.067 32.435 32.500 0.003 0.000 0.713 13 K HN 0.068 nan 8.250 nan 0.000 0.439 14 R N 0.507 120.988 120.500 -0.032 0.000 2.127 14 R HA -0.081 4.261 4.340 0.003 0.000 0.238 14 R C 1.558 177.832 176.300 -0.044 0.000 1.134 14 R CA 1.312 57.396 56.100 -0.027 0.000 0.975 14 R CB -0.110 30.178 30.300 -0.018 0.000 0.865 14 R HN 0.254 nan 8.270 nan 0.000 0.447 15 L N 0.028 121.206 121.223 -0.075 0.000 2.629 15 L HA 0.241 4.582 4.340 0.003 0.000 0.230 15 L C 0.730 177.523 176.870 -0.128 0.000 1.151 15 L CA 0.358 55.137 54.840 -0.102 0.000 0.924 15 L CB 0.497 42.477 42.059 -0.130 0.000 1.137 15 L HN 0.575 nan 8.230 nan 0.000 0.457 16 G N -0.258 108.489 108.800 -0.087 0.000 2.182 16 G HA2 -0.277 3.684 3.960 0.003 0.000 0.248 16 G HA3 -0.277 3.684 3.960 0.003 0.000 0.248 16 G C 0.765 175.623 174.900 -0.069 0.000 1.042 16 G CA 0.162 45.231 45.100 -0.051 0.000 0.775 16 G HN 0.161 nan 8.290 nan 0.000 0.501 17 M N -0.058 119.455 119.600 -0.145 0.000 2.476 17 M HA 0.130 4.612 4.480 0.003 0.000 0.262 17 M C 0.924 177.298 176.300 0.123 0.000 1.111 17 M CA 0.342 55.500 55.300 -0.237 0.000 1.127 17 M CB -0.409 31.805 32.600 -0.643 0.000 1.376 17 M HN 0.287 nan 8.290 nan 0.000 0.465 18 D N 1.076 121.549 120.400 0.121 0.000 2.342 18 D HA 0.317 4.959 4.640 0.003 0.000 0.260 18 D C 1.134 177.545 176.300 0.185 0.000 1.278 18 D CA 1.281 55.392 54.000 0.184 0.000 0.910 18 D CB 0.116 40.982 40.800 0.110 0.000 1.079 18 D HN 0.559 nan 8.370 nan 0.000 0.496 19 G N 3.552 112.487 108.800 0.225 0.000 2.175 19 G HA2 -0.317 3.644 3.960 0.003 0.000 0.244 19 G HA3 -0.317 3.644 3.960 0.003 0.000 0.244 19 G C 0.236 175.237 174.900 0.169 0.000 0.982 19 G CA 0.060 45.250 45.100 0.150 0.000 0.641 19 G HN 0.583 nan 8.290 nan 0.000 0.527 20 Y N 2.760 123.171 120.300 0.186 0.000 2.650 20 Y HA 0.360 4.912 4.550 0.003 0.000 0.331 20 Y C 1.529 177.515 175.900 0.143 0.000 1.165 20 Y CA 0.504 58.701 58.100 0.162 0.000 1.473 20 Y CB 0.378 38.944 38.460 0.176 0.000 1.224 20 Y HN 0.326 nan 8.280 nan 0.000 0.533 21 R N 3.995 124.201 120.500 -0.490 0.000 3.610 21 R HA -0.222 4.120 4.340 0.003 0.000 0.274 21 R C 1.011 177.236 176.300 -0.124 0.000 1.123 21 R CA 1.020 56.936 56.100 -0.306 0.000 0.747 21 R CB -2.276 27.874 30.300 -0.250 0.000 1.149 21 R HN 1.438 nan 8.270 nan 0.000 0.471 22 G N -0.680 108.076 108.800 -0.074 0.000 2.159 22 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 22 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 22 G C 0.229 175.103 174.900 -0.043 0.000 0.977 22 G CA 0.283 45.357 45.100 -0.044 0.000 0.652 22 G HN 0.405 nan 8.290 nan 0.000 0.531 23 I N 2.502 123.052 120.570 -0.034 0.000 2.304 23 I HA 0.405 4.576 4.170 0.003 0.000 0.291 23 I C 1.170 177.272 176.117 -0.024 0.000 1.018 23 I CA -0.269 60.937 61.300 -0.156 0.000 1.260 23 I CB 1.520 39.230 38.000 -0.483 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.608 121.293 115.700 -0.025 0.000 2.579 24 S HA 0.082 4.553 4.470 0.003 0.000 0.275 24 S C 1.049 175.745 174.600 0.159 0.000 1.345 24 S CA -0.683 57.563 58.200 0.078 0.000 1.031 24 S CB 1.129 64.371 63.200 0.071 0.000 0.892 24 S HN 0.627 nan 8.310 nan 0.000 0.529 25 L N 2.404 123.765 121.223 0.230 0.000 2.051 25 L HA -0.082 4.260 4.340 0.003 0.000 0.214 25 L C 2.603 179.608 176.870 0.224 0.000 1.076 25 L CA 2.535 57.540 54.840 0.274 0.000 0.758 25 L CB -1.598 40.563 42.059 0.170 0.000 0.890 25 L HN 0.963 nan 8.230 nan 0.000 0.433 26 A N -0.806 122.116 122.820 0.170 0.000 1.933 26 A HA -0.223 4.098 4.320 0.003 0.000 0.218 26 A C 2.157 179.820 177.584 0.132 0.000 1.175 26 A CA 1.854 54.000 52.037 0.181 0.000 0.628 26 A CB -0.746 18.370 19.000 0.194 0.000 0.814 26 A HN 0.645 nan 8.150 nan 0.000 0.444 27 N N -1.104 117.651 118.700 0.092 0.000 2.188 27 N HA -0.166 4.575 4.740 0.003 0.000 0.184 27 N C 1.627 177.124 175.510 -0.021 0.000 1.018 27 N CA 1.371 54.465 53.050 0.072 0.000 0.858 27 N CB -0.358 38.130 38.487 0.001 0.000 0.989 27 N HN 0.771 nan 8.380 nan 0.000 0.426 28 W N 1.250 122.548 121.300 -0.003 0.000 2.358 28 W HA -0.016 4.645 4.660 0.002 0.000 0.303 28 W C 2.444 178.983 176.519 0.034 0.000 1.208 28 W CA 0.217 57.536 57.345 -0.044 0.000 1.274 28 W CB -0.160 29.268 29.460 -0.053 0.000 1.138 28 W HN 0.008 nan 8.180 nan 0.000 0.515 29 M N -0.792 118.946 119.600 0.230 0.000 2.086 29 M HA -0.210 4.272 4.480 0.003 0.000 0.261 29 M C 2.226 178.472 176.300 -0.090 0.000 1.067 29 M CA 1.319 56.691 55.300 0.121 0.000 1.116 29 M CB -1.970 30.710 32.600 0.134 0.000 1.348 29 M HN 0.206 nan 8.290 nan 0.000 0.407 30 c N 0.705 119.064 118.600 -0.402 0.000 2.413 30 c HA -0.168 4.403 4.570 0.003 0.000 0.276 30 c C 2.839 176.935 174.090 0.009 0.000 1.248 30 c CA 0.951 56.920 56.329 -0.601 0.000 1.742 30 c CB -1.295 40.979 42.510 -0.392 0.000 2.017 30 c HN 0.540 nan 8.230 nan 0.000 0.481 31 L N 2.249 123.565 121.223 0.156 0.000 1.989 31 L HA -0.021 4.321 4.340 0.003 0.000 0.211 31 L C 2.659 179.600 176.870 0.118 0.000 1.071 31 L CA 2.900 57.842 54.840 0.169 0.000 0.749 31 L CB -1.107 40.928 42.059 -0.038 0.000 0.890 31 L HN 0.353 nan 8.230 nan 0.000 0.431 32 A N -0.638 122.277 122.820 0.159 0.000 1.940 32 A HA -0.274 4.047 4.320 0.003 0.000 0.219 32 A C 2.340 179.892 177.584 -0.053 0.000 1.176 32 A CA 2.083 54.155 52.037 0.059 0.000 0.631 32 A CB -0.690 18.351 19.000 0.068 0.000 0.814 32 A HN 0.517 nan 8.150 nan 0.000 0.446 33 K N -0.920 119.418 120.400 -0.103 0.000 2.026 33 K HA -0.170 4.151 4.320 0.003 0.000 0.208 33 K C 1.478 177.801 176.600 -0.462 0.000 1.048 33 K CA 1.869 57.835 56.287 -0.534 0.000 0.929 33 K CB -0.579 31.703 32.500 -0.363 0.000 0.713 33 K HN 0.619 nan 8.250 nan 0.000 0.439 34 W N 0.994 122.195 121.300 -0.166 0.000 2.905 34 W HA 0.092 4.753 4.660 0.002 0.000 0.251 34 W C 1.860 178.323 176.519 -0.094 0.000 1.305 34 W CA 0.003 57.249 57.345 -0.166 0.000 1.465 34 W CB 0.423 29.780 29.460 -0.172 0.000 1.122 34 W HN 0.121 nan 8.180 nan 0.000 0.659 35 E N -0.493 119.767 120.200 0.101 0.000 2.045 35 E HA -0.070 4.282 4.350 0.003 0.000 0.190 35 E C 1.973 178.580 176.600 0.013 0.000 0.968 35 E CA 1.730 58.183 56.400 0.089 0.000 0.813 35 E CB -0.649 29.098 29.700 0.079 0.000 0.780 35 E HN 0.229 nan 8.360 nan 0.000 0.455 36 S N -1.725 113.934 115.700 -0.068 0.000 2.733 36 S HA 0.322 4.794 4.470 0.003 0.000 0.247 36 S C 1.319 175.828 174.600 -0.153 0.000 1.043 36 S CA 0.503 58.656 58.200 -0.079 0.000 1.066 36 S CB 0.948 64.113 63.200 -0.058 0.000 1.045 36 S HN 0.293 nan 8.310 nan 0.000 0.586 37 G N 1.410 110.024 108.800 -0.311 0.000 2.225 37 G HA2 -0.327 3.635 3.960 0.003 0.000 0.267 37 G HA3 -0.327 3.635 3.960 0.003 0.000 0.267 37 G C 0.306 174.973 174.900 -0.389 0.000 1.024 37 G CA 0.284 45.094 45.100 -0.483 0.000 0.784 37 G HN 0.932 nan 8.290 nan 0.000 0.507 38 Y N -3.232 117.020 120.300 -0.080 0.000 4.569 38 Y HA -0.183 4.369 4.550 0.004 0.000 0.237 38 Y C 0.811 176.731 175.900 0.032 0.000 1.090 38 Y CA 0.181 58.251 58.100 -0.050 0.000 2.052 38 Y CB -2.260 36.214 38.460 0.023 0.000 1.621 38 Y HN 0.637 nan 8.280 nan 0.000 0.682 39 N N 1.224 119.978 118.700 0.091 0.000 2.426 39 N HA 0.253 4.995 4.740 0.003 0.000 0.257 39 N C 1.082 176.630 175.510 0.063 0.000 1.002 39 N CA 0.562 53.660 53.050 0.079 0.000 0.942 39 N CB 1.160 39.662 38.487 0.026 0.000 1.112 39 N HN 0.281 nan 8.380 nan 0.000 0.499 40 T N 1.064 115.679 114.554 0.101 0.000 3.051 40 T HA -0.008 4.343 4.350 0.003 0.000 0.269 40 T C 1.135 175.879 174.700 0.074 0.000 1.127 40 T CA 0.984 63.133 62.100 0.081 0.000 1.107 40 T CB -0.011 68.931 68.868 0.123 0.000 0.898 40 T HN 0.479 nan 8.240 nan 0.000 0.517 41 R N 0.801 121.340 120.500 0.065 0.000 2.393 41 R HA 0.540 4.882 4.340 0.003 0.000 0.244 41 R C 0.790 177.129 176.300 0.065 0.000 0.920 41 R CA -0.089 56.052 56.100 0.069 0.000 1.076 41 R CB 0.265 30.596 30.300 0.051 0.000 1.119 41 R HN 0.432 nan 8.270 nan 0.000 0.524 42 A N 1.566 124.418 122.820 0.054 0.000 2.498 42 A HA 0.257 4.578 4.320 0.003 0.000 0.239 42 A C 0.447 178.057 177.584 0.044 0.000 1.068 42 A CA 0.377 52.438 52.037 0.040 0.000 0.766 42 A CB 0.249 19.265 19.000 0.026 0.000 1.003 42 A HN 0.278 nan 8.150 nan 0.000 0.497 43 T N -0.531 114.030 114.554 0.012 0.000 2.894 43 T HA 0.629 4.980 4.350 0.003 0.000 0.309 43 T C -1.063 173.617 174.700 -0.034 0.000 1.208 43 T CA -0.916 61.151 62.100 -0.055 0.000 1.016 43 T CB 1.648 70.474 68.868 -0.071 0.000 1.192 43 T HN 0.694 nan 8.240 nan 0.000 0.491 44 N N 0.484 119.144 118.700 -0.066 0.000 2.519 44 N HA 0.360 5.102 4.740 0.003 0.000 0.291 44 N C -2.104 173.414 175.510 0.013 0.000 1.107 44 N CA -0.649 52.403 53.050 0.004 0.000 0.904 44 N CB 1.455 39.958 38.487 0.027 0.000 1.500 44 N HN 0.806 nan 8.380 nan 0.000 0.510 45 Y N 3.130 123.398 120.300 -0.054 0.000 2.313 45 Y HA 0.502 5.053 4.550 0.002 0.000 0.332 45 Y C -0.628 175.267 175.900 -0.009 0.000 1.071 45 Y CA -0.475 57.599 58.100 -0.043 0.000 1.169 45 Y CB 0.751 39.194 38.460 -0.029 0.000 1.192 45 Y HN 0.426 nan 8.280 nan 0.000 0.487 46 N N 5.683 123.946 118.700 -0.728 0.000 2.546 46 N HA 0.257 4.999 4.740 0.003 0.000 0.238 46 N C 0.342 175.349 175.510 -0.838 0.000 0.984 46 N CA 0.279 52.992 53.050 -0.561 0.000 0.935 46 N CB 1.779 40.107 38.487 -0.266 0.000 1.122 46 N HN 0.901 nan 8.380 nan 0.000 0.510 47 A N 2.248 124.692 122.820 -0.627 0.000 2.019 47 A HA -0.059 4.263 4.320 0.003 0.000 0.219 47 A C 2.071 179.557 177.584 -0.164 0.000 1.164 47 A CA 1.784 53.629 52.037 -0.320 0.000 0.644 47 A CB -0.632 18.376 19.000 0.012 0.000 0.805 47 A HN 0.632 nan 8.150 nan 0.000 0.449 48 G N 0.846 109.558 108.800 -0.147 0.000 2.553 48 G HA2 -0.294 3.668 3.960 0.003 0.000 0.218 48 G HA3 -0.294 3.668 3.960 0.003 0.000 0.218 48 G C 0.945 175.804 174.900 -0.068 0.000 1.195 48 G CA 1.460 46.513 45.100 -0.077 0.000 0.779 48 G HN 0.715 nan 8.290 nan 0.000 0.577 49 D N -1.677 118.664 120.400 -0.099 0.000 2.571 49 D HA 0.086 4.728 4.640 0.003 0.000 0.239 49 D C 0.641 176.893 176.300 -0.080 0.000 1.267 49 D CA -0.597 53.360 54.000 -0.072 0.000 0.823 49 D CB -0.316 40.449 40.800 -0.059 0.000 1.056 49 D HN 0.257 nan 8.370 nan 0.000 0.494 50 R N 0.168 120.600 120.500 -0.113 0.000 3.516 50 R HA -0.145 4.197 4.340 0.003 0.000 0.271 50 R C -0.242 176.067 176.300 0.014 0.000 1.098 50 R CA 1.080 57.177 56.100 -0.005 0.000 0.732 50 R CB -2.991 27.361 30.300 0.087 0.000 1.152 50 R HN 0.563 nan 8.270 nan 0.000 0.455 51 S N -1.363 114.275 115.700 -0.104 0.000 2.648 51 S HA 0.759 5.230 4.470 0.003 0.000 0.305 51 S C -0.010 174.577 174.600 -0.021 0.000 1.094 51 S CA -0.611 57.578 58.200 -0.017 0.000 0.983 51 S CB 3.022 66.198 63.200 -0.040 0.000 1.101 51 S HN 0.113 nan 8.310 nan 0.000 0.514 52 T N 1.637 116.226 114.554 0.059 0.000 2.893 52 T HA 0.502 4.854 4.350 0.003 0.000 0.293 52 T C -1.689 172.918 174.700 -0.155 0.000 1.027 52 T CA -0.726 61.324 62.100 -0.083 0.000 0.988 52 T CB 1.358 70.108 68.868 -0.198 0.000 1.043 52 T HN 0.635 nan 8.240 nan 0.000 0.461 53 D N 1.750 122.042 120.400 -0.179 0.000 2.198 53 D HA 0.353 4.995 4.640 0.003 0.000 0.245 53 D C -0.866 175.322 176.300 -0.186 0.000 1.079 53 D CA -0.001 53.984 54.000 -0.025 0.000 0.854 53 D CB 1.091 41.944 40.800 0.090 0.000 1.148 53 D HN 0.439 nan 8.370 nan 0.000 0.456 54 Y N 0.401 120.807 120.300 0.177 0.000 2.364 54 Y HA 0.496 5.048 4.550 0.004 0.000 0.340 54 Y C 1.183 177.167 175.900 0.140 0.000 0.975 54 Y CA -0.243 57.944 58.100 0.144 0.000 1.089 54 Y CB 2.107 40.648 38.460 0.135 0.000 1.192 54 Y HN 0.660 nan 8.280 nan 0.000 0.454 55 G N 2.030 110.973 108.800 0.238 0.000 2.681 55 G HA2 -0.294 3.668 3.960 0.003 0.000 0.220 55 G HA3 -0.294 3.668 3.960 0.003 0.000 0.220 55 G C 0.570 175.506 174.900 0.059 0.000 1.353 55 G CA -0.071 45.120 45.100 0.151 0.000 0.872 55 G HN 0.826 nan 8.290 nan 0.000 0.557 56 I N -0.828 119.704 120.570 -0.063 0.000 2.361 56 I HA 0.024 4.195 4.170 0.003 0.000 0.251 56 I C 2.022 177.923 176.117 -0.360 0.000 1.133 56 I CA 1.822 62.964 61.300 -0.265 0.000 1.413 56 I CB -0.136 37.579 38.000 -0.475 0.000 1.073 56 I HN 0.372 nan 8.210 nan 0.000 0.424 57 F N 0.647 120.609 119.950 0.020 0.000 2.695 57 F HA 0.227 4.755 4.527 0.003 0.000 0.303 57 F C 0.642 176.528 175.800 0.143 0.000 1.091 57 F CA -0.395 57.585 58.000 -0.034 0.000 1.300 57 F CB -0.179 38.779 39.000 -0.070 0.000 1.071 57 F HN -0.012 nan 8.300 nan 0.000 0.578 58 Q N 1.020 121.007 119.800 0.312 0.000 2.454 58 Q HA -0.199 4.143 4.340 0.003 0.000 0.341 58 Q C -0.399 175.888 176.000 0.479 0.000 1.437 58 Q CA 0.575 56.580 55.803 0.336 0.000 0.935 58 Q CB -1.811 27.101 28.738 0.290 0.000 1.164 58 Q HN 0.466 nan 8.270 nan 0.000 0.373 59 I N 1.250 122.091 120.570 0.452 0.000 2.371 59 I HA 0.132 4.303 4.170 0.003 0.000 0.290 59 I C 1.160 177.541 176.117 0.440 0.000 1.028 59 I CA -0.173 61.381 61.300 0.423 0.000 1.345 59 I CB 0.829 39.038 38.000 0.348 0.000 1.407 59 I HN 0.169 nan 8.210 nan 0.000 0.501 60 N N 3.882 122.862 118.700 0.467 0.000 2.514 60 N HA 0.014 4.755 4.740 0.003 0.000 0.277 60 N C 1.003 176.749 175.510 0.392 0.000 1.126 60 N CA -0.052 53.245 53.050 0.411 0.000 0.978 60 N CB 1.362 40.072 38.487 0.371 0.000 1.106 60 N HN 0.707 nan 8.380 nan 0.000 0.461 61 S N 3.374 119.264 115.700 0.316 0.000 2.515 61 S HA -0.099 4.373 4.470 0.003 0.000 0.231 61 S C 1.698 176.309 174.600 0.018 0.000 0.987 61 S CA 0.391 58.730 58.200 0.232 0.000 0.936 61 S CB -0.018 63.383 63.200 0.336 0.000 0.766 61 S HN 0.729 nan 8.310 nan 0.000 0.528 62 R N -0.284 120.144 120.500 -0.120 0.000 2.115 62 R HA 0.020 4.361 4.340 0.003 0.000 0.226 62 R C 1.048 176.927 176.300 -0.702 0.000 1.100 62 R CA 1.374 57.188 56.100 -0.476 0.000 0.980 62 R CB -0.108 29.744 30.300 -0.747 0.000 0.875 62 R HN 0.585 nan 8.270 nan 0.000 0.445 63 Y N -3.317 116.810 120.300 -0.289 0.000 2.585 63 Y HA 0.187 4.739 4.550 0.003 0.000 0.272 63 Y C 1.062 176.543 175.900 -0.698 0.000 1.119 63 Y CA -0.415 57.285 58.100 -0.667 0.000 1.255 63 Y CB 0.094 37.861 38.460 -1.156 0.000 1.284 63 Y HN 0.008 nan 8.280 nan 0.000 0.499 64 W N -0.467 120.905 121.300 0.120 0.000 2.777 64 W HA 0.309 4.970 4.660 0.002 0.000 0.260 64 W C 0.420 176.949 176.519 0.018 0.000 1.194 64 W CA 0.015 57.395 57.345 0.058 0.000 1.447 64 W CB 0.350 29.856 29.460 0.078 0.000 1.009 64 W HN -0.028 nan 8.180 nan 0.000 0.613 65 c N -0.444 118.284 118.600 0.214 0.000 3.080 65 c HA 0.654 5.226 4.570 0.003 0.000 0.307 65 c C -0.579 173.531 174.090 0.034 0.000 1.311 65 c CA -1.303 55.087 56.329 0.101 0.000 1.533 65 c CB 0.987 43.543 42.510 0.077 0.000 1.970 65 c HN 0.155 nan 8.230 nan 0.000 0.467 66 N N 1.156 119.853 118.700 -0.005 0.000 2.422 66 N HA 0.416 5.157 4.740 0.003 0.000 0.266 66 N C 0.091 175.569 175.510 -0.054 0.000 1.007 66 N CA -0.037 53.004 53.050 -0.015 0.000 0.941 66 N CB 0.957 39.443 38.487 -0.002 0.000 1.115 66 N HN 0.873 nan 8.380 nan 0.000 0.492 67 D N 2.172 122.558 120.400 -0.023 0.000 2.469 67 D HA 0.172 4.814 4.640 0.003 0.000 0.215 67 D C 1.025 177.340 176.300 0.025 0.000 1.154 67 D CA 0.137 54.124 54.000 -0.021 0.000 0.832 67 D CB -0.474 40.354 40.800 0.046 0.000 1.008 67 D HN 0.660 nan 8.370 nan 0.000 0.506 68 G N 1.186 109.997 108.800 0.018 0.000 2.180 68 G HA2 -0.376 3.586 3.960 0.003 0.000 0.263 68 G HA3 -0.376 3.586 3.960 0.003 0.000 0.263 68 G C 0.812 175.730 174.900 0.030 0.000 0.989 68 G CA 0.840 45.951 45.100 0.018 0.000 0.692 68 G HN 0.500 nan 8.290 nan 0.000 0.526 69 K N -0.713 119.717 120.400 0.050 0.000 2.520 69 K HA 0.173 4.495 4.320 0.003 0.000 0.206 69 K C -0.060 176.581 176.600 0.069 0.000 1.122 69 K CA 0.110 56.433 56.287 0.060 0.000 1.045 69 K CB 1.162 33.710 32.500 0.080 0.000 0.932 69 K HN 0.214 nan 8.250 nan 0.000 0.571 70 T N 3.513 118.097 114.554 0.051 0.000 2.772 70 T HA 0.304 4.656 4.350 0.003 0.000 0.288 70 T C -2.702 171.992 174.700 -0.009 0.000 0.994 70 T CA -1.684 60.435 62.100 0.032 0.000 0.951 70 T CB 1.604 70.487 68.868 0.024 0.000 0.933 70 T HN -0.136 nan 8.240 nan 0.000 0.447 71 P HA 0.293 nan 4.420 nan 0.000 0.267 71 P C 1.004 178.270 177.300 -0.057 0.000 1.205 71 P CA 0.411 63.497 63.100 -0.024 0.000 0.765 71 P CB 0.354 32.047 31.700 -0.012 0.000 0.828 72 G N 1.854 110.622 108.800 -0.053 0.000 2.179 72 G HA2 -0.134 3.828 3.960 0.003 0.000 0.257 72 G HA3 -0.134 3.828 3.960 0.003 0.000 0.257 72 G C 0.449 175.281 174.900 -0.114 0.000 1.010 72 G CA 0.043 45.101 45.100 -0.070 0.000 0.736 72 G HN 0.854 nan 8.290 nan 0.000 0.513 73 A N -1.097 121.654 122.820 -0.115 0.000 2.304 73 A HA 0.899 5.220 4.320 0.003 0.000 0.271 73 A C 0.773 178.280 177.584 -0.128 0.000 1.091 73 A CA 0.301 52.239 52.037 -0.166 0.000 0.812 73 A CB 1.182 20.107 19.000 -0.125 0.000 1.056 73 A HN 1.903 nan 8.150 nan 0.000 0.489 74 V N -1.012 118.806 119.914 -0.160 0.000 3.155 74 V HA 0.765 4.887 4.120 0.003 0.000 0.313 74 V C -0.452 175.582 176.094 -0.099 0.000 1.162 74 V CA -0.927 61.311 62.300 -0.104 0.000 1.048 74 V CB 2.129 33.895 31.823 -0.095 0.000 1.092 74 V HN 0.810 nan 8.190 nan 0.000 0.447 75 N N 0.518 119.182 118.700 -0.060 0.000 2.791 75 N HA 0.559 5.301 4.740 0.003 0.000 0.265 75 N C 0.484 175.922 175.510 -0.119 0.000 1.580 75 N CA 0.223 53.250 53.050 -0.038 0.000 0.809 75 N CB 1.049 39.550 38.487 0.024 0.000 1.178 75 N HN 1.010 nan 8.380 nan 0.000 0.499 76 A N 0.280 123.009 122.820 -0.150 0.000 2.014 76 A HA -0.035 4.287 4.320 0.003 0.000 0.218 76 A C 1.829 179.194 177.584 -0.364 0.000 1.163 76 A CA 0.853 52.756 52.037 -0.223 0.000 0.652 76 A CB -0.335 18.580 19.000 -0.141 0.000 0.808 76 A HN 0.643 nan 8.150 nan 0.000 0.449 77 c N -1.414 117.115 118.600 -0.119 0.000 2.562 77 c HA 0.205 4.777 4.570 0.003 0.000 0.266 77 c C 0.573 174.582 174.090 -0.134 0.000 1.382 77 c CA 0.190 56.467 56.329 -0.087 0.000 1.742 77 c CB -1.973 40.596 42.510 0.098 0.000 1.812 77 c HN 0.823 nan 8.230 nan 0.000 0.559 78 H N -0.951 118.172 119.070 0.088 0.000 2.748 78 H HA -0.138 4.420 4.556 0.003 0.000 0.322 78 H C -0.477 174.876 175.328 0.042 0.000 1.208 78 H CA 0.274 56.353 56.048 0.052 0.000 1.151 78 H CB -1.814 27.974 29.762 0.043 0.000 1.505 78 H HN 0.455 nan 8.280 nan 0.000 0.429 79 L N 0.402 121.684 121.223 0.098 0.000 2.434 79 L HA 0.438 4.780 4.340 0.003 0.000 0.260 79 L C 0.293 177.176 176.870 0.023 0.000 0.983 79 L CA -0.886 53.990 54.840 0.060 0.000 0.820 79 L CB 2.144 44.236 42.059 0.054 0.000 1.361 79 L HN 0.331 nan 8.230 nan 0.000 0.410 80 S N -0.801 114.898 115.700 -0.002 0.000 2.592 80 S HA 0.114 4.585 4.470 0.003 0.000 0.271 80 S C 0.917 175.452 174.600 -0.108 0.000 1.326 80 S CA -0.792 57.380 58.200 -0.047 0.000 1.024 80 S CB 1.285 64.461 63.200 -0.040 0.000 0.921 80 S HN 0.703 nan 8.310 nan 0.000 0.527 81 c N 1.997 120.455 118.600 -0.238 0.000 2.432 81 c HA -0.043 4.529 4.570 0.003 0.000 0.282 81 c C 3.132 177.004 174.090 -0.364 0.000 1.388 81 c CA 0.847 56.885 56.329 -0.485 0.000 1.777 81 c CB -1.998 39.772 42.510 -1.233 0.000 1.882 81 c HN 1.066 nan 8.230 nan 0.000 0.520 82 S N 2.101 117.675 115.700 -0.209 0.000 2.400 82 S HA -0.145 4.327 4.470 0.003 0.000 0.232 82 S C 1.974 176.555 174.600 -0.033 0.000 1.025 82 S CA 1.400 59.549 58.200 -0.085 0.000 0.993 82 S CB -0.541 62.633 63.200 -0.044 0.000 0.808 82 S HN 0.632 nan 8.310 nan 0.000 0.478 83 A N 1.556 124.358 122.820 -0.031 0.000 2.070 83 A HA 0.193 4.515 4.320 0.003 0.000 0.220 83 A C 2.080 179.679 177.584 0.025 0.000 1.159 83 A CA 1.150 53.189 52.037 0.003 0.000 0.656 83 A CB -0.700 18.305 19.000 0.008 0.000 0.800 83 A HN 0.601 nan 8.150 nan 0.000 0.453 84 L N -0.942 120.295 121.223 0.024 0.000 2.611 84 L HA 0.210 4.552 4.340 0.003 0.000 0.229 84 L C 0.803 177.740 176.870 0.112 0.000 1.137 84 L CA 0.023 54.912 54.840 0.082 0.000 0.901 84 L CB 0.049 42.183 42.059 0.125 0.000 1.098 84 L HN 0.300 nan 8.230 nan 0.000 0.456 85 L N -0.702 120.573 121.223 0.088 0.000 3.014 85 L HA 0.221 4.563 4.340 0.003 0.000 0.263 85 L C 0.222 177.135 176.870 0.072 0.000 1.207 85 L CA -0.154 54.748 54.840 0.104 0.000 1.017 85 L CB 0.228 42.363 42.059 0.126 0.000 1.360 85 L HN 0.211 nan 8.230 nan 0.000 0.560 86 Q N -0.034 119.803 119.800 0.061 0.000 2.205 86 Q HA 0.143 4.484 4.340 0.003 0.000 0.249 86 Q C 0.198 176.234 176.000 0.061 0.000 0.948 86 Q CA -0.348 55.484 55.803 0.049 0.000 0.895 86 Q CB 1.714 30.475 28.738 0.038 0.000 1.249 86 Q HN 0.003 nan 8.270 nan 0.000 0.458 87 D N 0.523 120.949 120.400 0.043 0.000 2.123 87 D HA -0.137 4.505 4.640 0.003 0.000 0.196 87 D C 0.449 176.802 176.300 0.088 0.000 0.992 87 D CA 1.127 55.151 54.000 0.040 0.000 0.833 87 D CB 0.105 40.897 40.800 -0.012 0.000 0.954 87 D HN 0.380 nan 8.370 nan 0.000 0.455 88 N N 1.053 119.793 118.700 0.066 0.000 2.442 88 N HA 0.011 4.752 4.740 0.003 0.000 0.265 88 N C 0.772 176.328 175.510 0.077 0.000 1.138 88 N CA -0.070 53.025 53.050 0.075 0.000 0.956 88 N CB 0.727 39.239 38.487 0.041 0.000 1.067 88 N HN 0.153 nan 8.380 nan 0.000 0.474 89 I N 1.307 121.929 120.570 0.088 0.000 3.861 89 I HA 0.239 4.410 4.170 0.003 0.000 0.329 89 I C 1.535 177.655 176.117 0.006 0.000 1.321 89 I CA -0.337 60.983 61.300 0.033 0.000 1.126 89 I CB 0.097 38.066 38.000 -0.051 0.000 1.018 89 I HN 0.330 nan 8.210 nan 0.000 0.407 90 A N 1.911 124.734 122.820 0.006 0.000 1.892 90 A HA -0.235 4.087 4.320 0.003 0.000 0.218 90 A C 1.922 179.496 177.584 -0.017 0.000 1.188 90 A CA 2.360 54.387 52.037 -0.017 0.000 0.631 90 A CB -0.618 18.375 19.000 -0.010 0.000 0.822 90 A HN 0.493 nan 8.150 nan 0.000 0.447 91 D N -0.237 120.167 120.400 0.007 0.000 2.117 91 D HA -0.011 4.630 4.640 0.003 0.000 0.198 91 D C 2.241 178.557 176.300 0.027 0.000 0.982 91 D CA 1.464 55.473 54.000 0.015 0.000 0.828 91 D CB -0.431 40.386 40.800 0.028 0.000 0.967 91 D HN 0.432 nan 8.370 nan 0.000 0.464 92 A N 0.541 123.395 122.820 0.056 0.000 1.930 92 A HA -0.111 4.211 4.320 0.003 0.000 0.217 92 A C 2.509 180.166 177.584 0.122 0.000 1.175 92 A CA 1.010 53.126 52.037 0.131 0.000 0.627 92 A CB -0.616 18.477 19.000 0.155 0.000 0.815 92 A HN 0.137 nan 8.150 nan 0.000 0.443 93 V N -0.154 119.777 119.914 0.029 0.000 2.307 93 V HA -0.230 3.892 4.120 0.003 0.000 0.245 93 V C 3.068 178.995 176.094 -0.278 0.000 1.045 93 V CA 1.865 64.067 62.300 -0.163 0.000 1.024 93 V CB -1.222 30.488 31.823 -0.188 0.000 0.651 93 V HN 0.604 nan 8.190 nan 0.000 0.449 94 A N -1.264 121.454 122.820 -0.170 0.000 1.940 94 A HA -0.311 4.011 4.320 0.003 0.000 0.219 94 A C 2.393 179.892 177.584 -0.141 0.000 1.176 94 A CA 2.274 54.217 52.037 -0.158 0.000 0.631 94 A CB -1.178 17.778 19.000 -0.074 0.000 0.814 94 A HN 0.600 nan 8.150 nan 0.000 0.446 95 c N -1.143 117.404 118.600 -0.088 0.000 2.457 95 c HA 0.220 4.792 4.570 0.003 0.000 0.278 95 c C 3.204 177.200 174.090 -0.157 0.000 1.309 95 c CA 0.877 57.167 56.329 -0.065 0.000 1.735 95 c CB -1.257 41.269 42.510 0.026 0.000 1.992 95 c HN 0.676 nan 8.230 nan 0.000 0.493 96 A N 0.367 123.062 122.820 -0.208 0.000 1.902 96 A HA -0.165 4.156 4.320 0.003 0.000 0.217 96 A C 2.187 179.653 177.584 -0.197 0.000 1.181 96 A CA 1.693 53.587 52.037 -0.239 0.000 0.623 96 A CB -0.541 17.971 19.000 -0.813 0.000 0.818 96 A HN 0.735 nan 8.150 nan 0.000 0.443 97 K N -0.817 119.349 120.400 -0.390 0.000 2.063 97 K HA -0.204 4.117 4.320 0.003 0.000 0.208 97 K C 2.326 178.894 176.600 -0.053 0.000 1.048 97 K CA 1.680 57.740 56.287 -0.378 0.000 0.928 97 K CB -0.165 31.844 32.500 -0.818 0.000 0.713 97 K HN 0.373 nan 8.250 nan 0.000 0.442 98 R N 1.354 121.793 120.500 -0.102 0.000 2.081 98 R HA -0.098 4.244 4.340 0.003 0.000 0.235 98 R C 1.913 178.125 176.300 -0.147 0.000 1.131 98 R CA 1.274 57.354 56.100 -0.033 0.000 0.960 98 R CB -0.709 29.596 30.300 0.007 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 0.656 120.298 119.914 -0.454 0.000 2.287 99 V HA -0.247 3.875 4.120 0.003 0.000 0.248 99 V C 2.236 178.124 176.094 -0.344 0.000 1.053 99 V CA 1.947 63.721 62.300 -0.876 0.000 1.027 99 V CB -0.557 30.615 31.823 -1.086 0.000 0.646 99 V HN 0.488 nan 8.190 nan 0.000 0.447 100 V N -2.460 117.412 119.914 -0.070 0.000 3.380 100 V HA -0.038 4.084 4.120 0.003 0.000 0.268 100 V C 1.820 177.949 176.094 0.058 0.000 1.168 100 V CA 1.481 63.801 62.300 0.032 0.000 1.156 100 V CB -0.706 31.232 31.823 0.192 0.000 0.785 100 V HN 0.413 nan 8.190 nan 0.000 0.487 101 D N 0.848 121.302 120.400 0.090 0.000 2.218 101 D HA -0.050 4.592 4.640 0.003 0.000 0.204 101 D C 0.668 176.995 176.300 0.045 0.000 0.976 101 D CA 1.064 55.113 54.000 0.081 0.000 0.853 101 D CB -0.197 40.671 40.800 0.113 0.000 0.939 101 D HN 0.540 nan 8.370 nan 0.000 0.481 102 D N -0.616 119.811 120.400 0.044 0.000 2.360 102 D HA 0.050 4.691 4.640 0.003 0.000 0.242 102 D C -1.295 175.004 176.300 -0.002 0.000 1.184 102 D CA -1.396 52.631 54.000 0.044 0.000 0.930 102 D CB 0.446 41.304 40.800 0.097 0.000 1.161 102 D HN -0.104 nan 8.370 nan 0.000 0.447 103 P HA -0.164 nan 4.420 nan 0.000 0.216 103 P C 1.043 178.322 177.300 -0.034 0.000 1.150 103 P CA 1.477 64.565 63.100 -0.021 0.000 0.843 103 P CB 0.050 31.738 31.700 -0.019 0.000 0.787 104 Q N -0.923 118.852 119.800 -0.043 0.000 2.472 104 Q HA 0.145 4.487 4.340 0.003 0.000 0.208 104 Q C 1.217 177.167 176.000 -0.084 0.000 0.958 104 Q CA 0.630 56.401 55.803 -0.053 0.000 0.932 104 Q CB -0.653 28.056 28.738 -0.048 0.000 1.007 104 Q HN 0.093 nan 8.270 nan 0.000 0.508 105 G N 2.213 110.957 108.800 -0.094 0.000 2.582 105 G HA2 -0.409 3.553 3.960 0.003 0.000 0.288 105 G HA3 -0.409 3.553 3.960 0.003 0.000 0.288 105 G C 0.442 175.230 174.900 -0.187 0.000 1.247 105 G CA 0.248 45.271 45.100 -0.128 0.000 0.972 105 G HN 0.494 nan 8.290 nan 0.000 0.557 106 I N 1.224 121.604 120.570 -0.317 0.000 2.700 106 I HA -0.051 4.120 4.170 0.003 0.000 0.261 106 I C 2.732 178.666 176.117 -0.304 0.000 1.219 106 I CA 1.532 62.577 61.300 -0.425 0.000 1.463 106 I CB -0.174 37.144 38.000 -1.137 0.000 1.092 106 I HN 0.493 nan 8.210 nan 0.000 0.452 107 R N 0.437 120.814 120.500 -0.205 0.000 2.293 107 R HA -0.101 4.240 4.340 0.003 0.000 0.219 107 R C 2.233 178.563 176.300 0.050 0.000 1.091 107 R CA 0.853 56.989 56.100 0.061 0.000 1.004 107 R CB -0.338 30.009 30.300 0.078 0.000 0.865 107 R HN 0.438 nan 8.270 nan 0.000 0.469 108 A N 0.602 123.362 122.820 -0.101 0.000 1.978 108 A HA -0.140 4.182 4.320 0.003 0.000 0.220 108 A C 0.378 177.845 177.584 -0.194 0.000 1.170 108 A CA 0.667 52.561 52.037 -0.239 0.000 0.636 108 A CB -0.194 18.486 19.000 -0.534 0.000 0.810 108 A HN 0.299 nan 8.150 nan 0.000 0.448 109 W N -0.063 121.264 121.300 0.046 0.000 2.342 109 W HA 0.338 4.999 4.660 0.002 0.000 0.310 109 W C 1.143 177.769 176.519 0.179 0.000 1.128 109 W CA -0.549 56.869 57.345 0.122 0.000 1.322 109 W CB 1.063 30.609 29.460 0.143 0.000 1.251 109 W HN 0.068 nan 8.180 nan 0.000 0.439 110 V N 4.969 125.065 119.914 0.304 0.000 2.490 110 V HA -0.276 3.845 4.120 0.003 0.000 0.250 110 V C 1.989 178.210 176.094 0.213 0.000 1.061 110 V CA 2.776 65.202 62.300 0.210 0.000 1.064 110 V CB -0.293 31.607 31.823 0.129 0.000 0.670 110 V HN 0.607 nan 8.190 nan 0.000 0.461 111 A N -1.012 121.987 122.820 0.298 0.000 1.933 111 A HA -0.261 4.061 4.320 0.003 0.000 0.218 111 A C 1.938 179.673 177.584 0.252 0.000 1.175 111 A CA 1.898 54.114 52.037 0.298 0.000 0.628 111 A CB -1.065 18.145 19.000 0.350 0.000 0.814 111 A HN 0.853 nan 8.150 nan 0.000 0.444 112 W N 0.795 122.183 121.300 0.146 0.000 2.358 112 W HA -0.161 4.500 4.660 0.002 0.000 0.303 112 W C 2.375 178.892 176.519 -0.002 0.000 1.208 112 W CA 1.915 59.297 57.345 0.061 0.000 1.274 112 W CB -0.107 29.396 29.460 0.072 0.000 1.138 112 W HN 0.235 nan 8.180 nan 0.000 0.515 113 R N -0.116 120.490 120.500 0.177 0.000 2.091 113 R HA -0.185 4.157 4.340 0.003 0.000 0.238 113 R C 1.776 177.902 176.300 -0.289 0.000 1.136 113 R CA 1.668 57.723 56.100 -0.075 0.000 0.959 113 R CB -0.795 29.558 30.300 0.088 0.000 0.856 113 R HN 0.242 nan 8.270 nan 0.000 0.437 114 N N -0.393 118.138 118.700 -0.281 0.000 2.300 114 N HA -0.074 4.668 4.740 0.003 0.000 0.179 114 N C 1.279 176.350 175.510 -0.732 0.000 1.016 114 N CA 1.072 53.829 53.050 -0.488 0.000 0.876 114 N CB 0.021 38.178 38.487 -0.550 0.000 0.979 114 N HN 0.399 nan 8.380 nan 0.000 0.432 115 H N -2.110 116.630 119.070 -0.551 0.000 2.827 115 H HA 0.342 4.900 4.556 0.003 0.000 0.269 115 H C 0.854 175.823 175.328 -0.598 0.000 1.031 115 H CA 0.044 55.625 56.048 -0.778 0.000 1.202 115 H CB 0.757 29.583 29.762 -1.560 0.000 1.511 115 H HN 0.204 nan 8.280 nan 0.000 0.517 116 c N -0.639 117.609 118.600 -0.587 0.000 2.709 116 c HA 0.100 4.671 4.570 0.003 0.000 0.504 116 c C 1.209 174.807 174.090 -0.819 0.000 1.338 116 c CA -0.302 55.630 56.329 -0.661 0.000 2.606 116 c CB 0.418 42.384 42.510 -0.907 0.000 3.196 116 c HN 0.364 nan 8.230 nan 0.000 0.538 117 Q N 2.156 121.183 119.800 -1.289 0.000 2.283 117 Q HA 0.009 4.350 4.340 0.003 0.000 0.301 117 Q C 0.227 175.976 176.000 -0.417 0.000 1.063 117 Q CA 1.170 56.372 55.803 -1.002 0.000 0.952 117 Q CB -0.181 28.033 28.738 -0.874 0.000 1.166 117 Q HN 0.662 nan 8.270 nan 0.000 0.381 118 N N 1.418 119.985 118.700 -0.222 0.000 2.936 118 N HA -0.233 4.509 4.740 0.003 0.000 0.236 118 N C -0.936 174.515 175.510 -0.098 0.000 0.930 118 N CA 0.780 53.760 53.050 -0.116 0.000 0.966 118 N CB -0.414 38.009 38.487 -0.107 0.000 1.090 118 N HN 0.563 nan 8.380 nan 0.000 0.592 119 R N 0.764 121.193 120.500 -0.118 0.000 2.720 119 R HA 0.273 4.614 4.340 0.003 0.000 0.272 119 R C -0.538 175.757 176.300 -0.007 0.000 0.991 119 R CA -0.811 55.249 56.100 -0.067 0.000 1.010 119 R CB 0.902 31.150 30.300 -0.086 0.000 1.141 119 R HN 0.016 nan 8.270 nan 0.000 0.494 120 D N 1.679 122.090 120.400 0.019 0.000 2.417 120 D HA 0.042 4.683 4.640 0.003 0.000 0.250 120 D C 0.304 176.669 176.300 0.108 0.000 1.166 120 D CA 0.246 54.277 54.000 0.051 0.000 0.881 120 D CB 1.200 42.022 40.800 0.037 0.000 1.164 120 D HN 0.381 nan 8.370 nan 0.000 0.467 121 V N 1.738 121.744 119.914 0.154 0.000 3.166 121 V HA 0.275 4.397 4.120 0.003 0.000 0.332 121 V C 1.717 177.981 176.094 0.283 0.000 1.434 121 V CA -0.437 62.050 62.300 0.311 0.000 1.121 121 V CB -0.054 31.965 31.823 0.328 0.000 1.062 121 V HN 0.367 nan 8.190 nan 0.000 0.489 122 R N 1.709 122.297 120.500 0.147 0.000 2.152 122 R HA -0.168 4.174 4.340 0.003 0.000 0.232 122 R C 2.348 178.693 176.300 0.075 0.000 1.117 122 R CA 1.957 58.122 56.100 0.109 0.000 0.981 122 R CB -0.260 30.079 30.300 0.065 0.000 0.870 122 R HN 0.888 nan 8.270 nan 0.000 0.451 123 Q N -0.114 119.686 119.800 0.000 0.000 2.197 123 Q HA -0.241 4.100 4.340 0.003 0.000 0.207 123 Q C 1.120 177.040 176.000 -0.134 0.000 0.984 123 Q CA 1.788 57.521 55.803 -0.116 0.000 0.869 123 Q CB -0.493 28.095 28.738 -0.251 0.000 0.906 123 Q HN 0.414 nan 8.270 nan 0.000 0.426 124 Y N 0.921 121.275 120.300 0.090 0.000 2.352 124 Y HA -0.092 4.460 4.550 0.002 0.000 0.292 124 Y C 2.280 178.224 175.900 0.074 0.000 1.136 124 Y CA 1.311 59.474 58.100 0.105 0.000 1.227 124 Y CB 0.283 38.830 38.460 0.145 0.000 0.991 124 Y HN 0.269 nan 8.280 nan 0.000 0.545 125 V N -2.611 117.414 119.914 0.184 0.000 3.605 125 V HA 0.119 4.241 4.120 0.003 0.000 0.284 125 V C 0.619 176.754 176.094 0.068 0.000 1.386 125 V CA -0.351 62.020 62.300 0.118 0.000 1.053 125 V CB -0.621 31.272 31.823 0.117 0.000 0.857 125 V HN 0.209 nan 8.190 nan 0.000 0.436 126 Q N 1.958 121.789 119.800 0.052 0.000 2.269 126 Q HA 0.306 4.647 4.340 0.003 0.000 0.300 126 Q C 1.239 177.252 176.000 0.022 0.000 1.070 126 Q CA 1.380 57.200 55.803 0.028 0.000 0.957 126 Q CB 0.052 28.795 28.738 0.009 0.000 1.131 126 Q HN 1.136 nan 8.270 nan 0.000 0.377 127 G N 2.805 111.617 108.800 0.020 0.000 2.148 127 G HA2 -0.293 3.668 3.960 0.003 0.000 0.254 127 G HA3 -0.293 3.668 3.960 0.003 0.000 0.254 127 G C 0.462 175.371 174.900 0.016 0.000 0.981 127 G CA 0.137 45.245 45.100 0.015 0.000 0.670 127 G HN 0.720 nan 8.290 nan 0.000 0.528 128 c N 0.267 118.880 118.600 0.021 0.000 2.780 128 c HA 0.550 5.121 4.570 0.003 0.000 0.267 128 c C 2.220 176.321 174.090 0.018 0.000 1.266 128 c CA 0.599 56.940 56.329 0.019 0.000 1.709 128 c CB -0.744 41.780 42.510 0.024 0.000 1.975 128 c HN 2.058 nan 8.230 nan 0.000 0.582 129 G N 1.875 110.687 108.800 0.020 0.000 2.338 129 G HA2 -0.144 3.818 3.960 0.003 0.000 0.296 129 G HA3 -0.144 3.818 3.960 0.003 0.000 0.296 129 G C -0.048 174.864 174.900 0.020 0.000 1.040 129 G CA 0.661 45.772 45.100 0.018 0.000 1.004 129 G HN 0.911 nan 8.290 nan 0.000 0.509 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556