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 1rs4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 Q N 0.541 120.354 119.800 0.022 0.000 2.198 2 Q HA 0.181 4.520 4.340 -0.000 0.000 0.209 2 Q C -0.800 175.221 176.000 0.036 0.000 0.848 2 Q CA -0.274 55.544 55.803 0.026 0.000 0.974 2 Q CB 0.824 29.575 28.738 0.021 0.000 1.115 2 Q HN 0.530 nan 8.270 nan 0.000 0.494 3 D N 2.091 122.513 120.400 0.036 0.000 2.382 3 D HA 0.151 4.791 4.640 -0.000 0.000 0.245 3 D C 0.119 176.453 176.300 0.058 0.000 1.120 3 D CA 0.648 54.675 54.000 0.046 0.000 0.890 3 D CB 1.134 41.954 40.800 0.034 0.000 1.201 3 D HN 0.098 nan 8.370 nan 0.000 0.433 4 T N -1.394 113.211 114.554 0.086 0.000 2.894 4 T HA 0.671 5.021 4.350 -0.000 0.000 0.309 4 T C -0.434 174.343 174.700 0.129 0.000 1.208 4 T CA -0.877 61.290 62.100 0.113 0.000 1.016 4 T CB 0.748 69.706 68.868 0.150 0.000 1.192 4 T HN 0.215 nan 8.240 nan 0.000 0.491 5 I N 2.875 123.499 120.570 0.090 0.000 2.433 5 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 5 I C -0.930 175.234 176.117 0.079 0.000 1.001 5 I CA -1.130 60.166 61.300 -0.007 0.000 1.119 5 I CB 1.434 39.414 38.000 -0.033 0.000 1.289 5 I HN 0.777 nan 8.210 nan 0.000 0.438 6 F N 5.369 125.340 119.950 0.034 0.000 2.603 6 F HA 0.835 5.362 4.527 -0.000 0.000 0.317 6 F C -1.690 174.120 175.800 0.017 0.000 1.066 6 F CA -1.366 56.648 58.000 0.024 0.000 0.941 6 F CB 1.162 40.169 39.000 0.012 0.000 1.291 6 F HN 0.085 nan 8.300 nan 0.000 0.472 7 L N 3.288 124.679 121.223 0.281 0.000 2.415 7 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 7 L C -0.689 176.310 176.870 0.215 0.000 0.984 7 L CA -0.339 54.619 54.840 0.197 0.000 0.853 7 L CB 1.891 44.061 42.059 0.184 0.000 1.215 7 L HN 0.637 nan 8.230 nan 0.000 0.419 8 K N 1.614 122.135 120.400 0.201 0.000 2.156 8 K HA 0.664 4.984 4.320 -0.000 0.000 0.254 8 K C 0.758 177.408 176.600 0.083 0.000 0.950 8 K CA -0.538 55.825 56.287 0.126 0.000 0.849 8 K CB 1.746 34.298 32.500 0.088 0.000 1.100 8 K HN 0.671 nan 8.250 nan 0.000 0.434 9 G N 2.445 111.283 108.800 0.063 0.000 2.356 9 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 9 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 9 G C 0.009 174.924 174.900 0.025 0.000 1.022 9 G CA 0.255 45.379 45.100 0.040 0.000 0.961 9 G HN 0.472 nan 8.290 nan 0.000 0.510 10 M N -0.286 119.348 119.600 0.058 0.000 2.228 10 M HA 0.327 4.807 4.480 -0.000 0.000 0.351 10 M C 0.979 177.153 176.300 -0.210 0.000 1.233 10 M CA 0.562 55.844 55.300 -0.030 0.000 1.129 10 M CB 0.675 33.377 32.600 0.169 0.000 1.604 10 M HN 0.232 nan 8.290 nan 0.000 0.457 11 R N 3.151 123.369 120.500 -0.470 0.000 2.513 11 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 11 R C -1.672 174.302 176.300 -0.543 0.000 0.968 11 R CA -0.475 55.433 56.100 -0.320 0.000 0.872 11 R CB 1.600 31.835 30.300 -0.108 0.000 1.177 11 R HN 0.479 nan 8.270 nan 0.000 0.444 12 F N 1.176 121.234 119.950 0.180 0.000 2.565 12 F HA 0.297 4.824 4.527 -0.000 0.000 0.313 12 F C -0.501 175.453 175.800 0.256 0.000 1.091 12 F CA -1.085 57.029 58.000 0.190 0.000 0.915 12 F CB 1.383 40.456 39.000 0.121 0.000 1.208 12 F HN 0.378 nan 8.300 nan 0.000 0.453 13 Y N 1.825 122.297 120.300 0.286 0.000 2.477 13 Y HA 0.633 5.183 4.550 -0.000 0.000 0.349 13 Y C 0.180 176.152 175.900 0.120 0.000 0.977 13 Y CA -0.344 57.846 58.100 0.150 0.000 1.214 13 Y CB 0.472 38.957 38.460 0.040 0.000 1.124 13 Y HN 0.677 nan 8.280 nan 0.000 0.521 14 G N 3.187 111.982 108.800 -0.008 0.000 3.013 14 G HA2 0.298 4.257 3.960 -0.000 0.000 0.278 14 G HA3 0.298 4.257 3.960 -0.000 0.000 0.278 14 G C -1.438 173.196 174.900 -0.443 0.000 1.353 14 G CA -0.659 44.393 45.100 -0.080 0.000 1.043 14 G HN 0.575 nan 8.290 nan 0.000 0.523 15 Y N -0.134 120.004 120.300 -0.270 0.000 2.706 15 Y HA 0.293 4.843 4.550 -0.000 0.000 0.255 15 Y C 0.959 176.756 175.900 -0.171 0.000 1.163 15 Y CA -0.755 57.252 58.100 -0.155 0.000 1.174 15 Y CB -0.094 38.298 38.460 -0.114 0.000 1.200 15 Y HN 0.331 nan 8.280 nan 0.000 0.544 16 H N 0.520 119.736 119.070 0.243 0.000 2.671 16 H HA 0.607 5.163 4.556 -0.000 0.000 0.372 16 H C 0.727 176.209 175.328 0.257 0.000 1.227 16 H CA 0.603 56.748 56.048 0.160 0.000 1.426 16 H CB 1.169 30.879 29.762 -0.085 0.000 1.480 16 H HN 0.400 nan 8.280 nan 0.000 0.611 17 G N -1.380 107.582 108.800 0.270 0.000 2.306 17 G HA2 0.197 4.157 3.960 -0.000 0.000 0.340 17 G HA3 0.197 4.157 3.960 -0.000 0.000 0.340 17 G C 0.182 175.150 174.900 0.114 0.000 1.630 17 G CA -0.188 45.021 45.100 0.182 0.000 0.937 17 G HN 0.679 nan 8.290 nan 0.000 0.693 18 A N 0.422 123.290 122.820 0.080 0.000 2.206 18 A HA 0.471 4.790 4.320 -0.000 0.000 0.211 18 A C 1.052 178.661 177.584 0.042 0.000 1.158 18 A CA 1.208 53.276 52.037 0.052 0.000 0.761 18 A CB -0.055 18.966 19.000 0.035 0.000 0.801 18 A HN 1.620 nan 8.150 nan 0.000 0.473 19 L N -0.236 121.015 121.223 0.047 0.000 2.295 19 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 19 L C 1.152 178.049 176.870 0.045 0.000 1.035 19 L CA 0.216 55.079 54.840 0.038 0.000 0.806 19 L CB 0.949 43.027 42.059 0.032 0.000 1.214 19 L HN 0.152 nan 8.230 nan 0.000 0.426 20 S N 3.417 119.139 115.700 0.036 0.000 2.374 20 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 20 S C 1.854 176.482 174.600 0.046 0.000 1.037 20 S CA 1.631 59.853 58.200 0.037 0.000 1.024 20 S CB -0.377 62.839 63.200 0.026 0.000 0.861 20 S HN 0.858 nan 8.310 nan 0.000 0.456 21 A N 1.349 124.194 122.820 0.043 0.000 1.933 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 21 A C 2.049 179.674 177.584 0.067 0.000 1.175 21 A CA 1.434 53.501 52.037 0.049 0.000 0.628 21 A CB -0.509 18.514 19.000 0.037 0.000 0.814 21 A HN 0.552 nan 8.150 nan 0.000 0.444 22 E N 0.141 120.379 120.200 0.063 0.000 2.038 22 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 22 E C 1.646 178.324 176.600 0.130 0.000 1.000 22 E CA 1.268 57.710 56.400 0.070 0.000 0.803 22 E CB -0.251 29.488 29.700 0.066 0.000 0.750 22 E HN 0.598 nan 8.360 nan 0.000 0.448 23 N N 0.809 119.590 118.700 0.134 0.000 2.289 23 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 23 N C 1.662 177.290 175.510 0.196 0.000 1.016 23 N CA 0.877 54.030 53.050 0.171 0.000 0.872 23 N CB -0.144 38.396 38.487 0.089 0.000 0.973 23 N HN 0.340 nan 8.380 nan 0.000 0.433 24 E N 0.720 121.008 120.200 0.147 0.000 2.033 24 E HA 0.035 4.385 4.350 -0.000 0.000 0.189 24 E C 1.940 178.681 176.600 0.234 0.000 0.979 24 E CA 0.435 56.908 56.400 0.122 0.000 0.802 24 E CB 0.118 29.864 29.700 0.077 0.000 0.763 24 E HN 0.199 nan 8.360 nan 0.000 0.449 25 I N 0.186 120.895 120.570 0.231 0.000 2.400 25 I HA 0.069 4.239 4.170 -0.000 0.000 0.248 25 I C 1.241 177.534 176.117 0.293 0.000 1.109 25 I CA 0.705 62.154 61.300 0.249 0.000 1.425 25 I CB -0.101 37.978 38.000 0.133 0.000 1.094 25 I HN 0.358 nan 8.210 nan 0.000 0.425 26 G N 1.381 110.242 108.800 0.103 0.000 2.795 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.664 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.664 26 G C -0.629 173.900 174.900 -0.619 0.000 1.381 26 G CA 0.030 44.852 45.100 -0.463 0.000 0.853 26 G HN 0.561 nan 8.290 nan 0.000 0.545 27 Q N -1.885 117.255 119.800 -1.101 0.000 2.869 27 Q HA 0.664 5.004 4.340 -0.000 0.000 0.322 27 Q C -1.221 174.178 176.000 -1.001 0.000 0.832 27 Q CA -1.199 54.036 55.803 -0.947 0.000 0.791 27 Q CB 1.007 29.387 28.738 -0.597 0.000 1.412 27 Q HN 0.840 nan 8.270 nan 0.000 0.483 28 I N 1.502 121.752 120.570 -0.534 0.000 2.353 28 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 28 I C -0.855 175.077 176.117 -0.308 0.000 0.992 28 I CA -0.407 60.757 61.300 -0.228 0.000 1.268 28 I CB 0.466 38.457 38.000 -0.015 0.000 1.387 28 I HN 0.509 nan 8.210 nan 0.000 0.478 29 F N 5.342 125.309 119.950 0.028 0.000 2.444 29 F HA 0.391 4.918 4.527 -0.000 0.000 0.342 29 F C 0.547 176.415 175.800 0.113 0.000 1.121 29 F CA -0.711 57.336 58.000 0.077 0.000 0.997 29 F CB 1.382 40.454 39.000 0.121 0.000 1.130 29 F HN 0.294 nan 8.300 nan 0.000 0.454 30 K N 3.616 124.150 120.400 0.224 0.000 2.213 30 K HA 0.715 5.035 4.320 -0.000 0.000 0.270 30 K C -1.530 175.178 176.600 0.180 0.000 1.002 30 K CA -0.403 55.974 56.287 0.151 0.000 0.868 30 K CB 1.273 33.821 32.500 0.081 0.000 1.093 30 K HN 0.536 nan 8.250 nan 0.000 0.454 31 V N 3.558 123.585 119.914 0.187 0.000 2.656 31 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 31 V C -1.024 175.158 176.094 0.147 0.000 1.051 31 V CA -0.970 61.442 62.300 0.186 0.000 0.893 31 V CB 2.021 34.009 31.823 0.276 0.000 0.999 31 V HN 0.803 nan 8.190 nan 0.000 0.426 32 D N 3.018 123.486 120.400 0.113 0.000 2.481 32 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 32 D C -0.965 175.394 176.300 0.098 0.000 1.109 32 D CA -0.137 53.923 54.000 0.100 0.000 0.845 32 D CB 2.529 43.368 40.800 0.065 0.000 1.160 32 D HN 0.239 nan 8.370 nan 0.000 0.534 33 V N 2.349 122.336 119.914 0.122 0.000 2.409 33 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 33 V C 0.050 176.220 176.094 0.128 0.000 1.020 33 V CA -0.307 62.058 62.300 0.107 0.000 0.848 33 V CB 1.932 33.818 31.823 0.104 0.000 0.990 33 V HN 0.484 nan 8.190 nan 0.000 0.430 34 T N 6.718 121.332 114.554 0.101 0.000 2.812 34 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 34 T C -0.548 174.200 174.700 0.080 0.000 0.990 34 T CA -0.388 61.782 62.100 0.116 0.000 0.960 34 T CB 1.097 70.020 68.868 0.091 0.000 0.948 34 T HN 0.345 nan 8.240 nan 0.000 0.438 35 L N 2.886 124.157 121.223 0.079 0.000 2.333 35 L HA 0.539 4.879 4.340 -0.000 0.000 0.280 35 L C 0.270 177.169 176.870 0.048 0.000 1.004 35 L CA -1.029 53.839 54.840 0.046 0.000 0.820 35 L CB 1.864 43.931 42.059 0.012 0.000 1.247 35 L HN 0.479 nan 8.230 nan 0.000 0.416 36 K N 3.678 124.102 120.400 0.040 0.000 2.310 36 K HA 0.524 4.843 4.320 -0.000 0.000 0.290 36 K C -1.388 175.230 176.600 0.030 0.000 1.077 36 K CA -0.251 56.059 56.287 0.038 0.000 0.922 36 K CB 0.738 33.258 32.500 0.033 0.000 1.057 36 K HN 0.433 nan 8.250 nan 0.000 0.479 37 V N 3.533 123.463 119.914 0.027 0.000 2.733 37 V HA 0.084 4.203 4.120 -0.000 0.000 0.306 37 V C -0.724 175.381 176.094 0.019 0.000 1.084 37 V CA -1.139 61.172 62.300 0.019 0.000 0.905 37 V CB 1.798 33.623 31.823 0.005 0.000 1.010 37 V HN 0.789 nan 8.190 nan 0.000 0.424 38 D N 3.922 124.332 120.400 0.018 0.000 2.344 38 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 38 D C 0.400 176.706 176.300 0.011 0.000 1.255 38 D CA 0.110 54.119 54.000 0.016 0.000 0.894 38 D CB 1.119 41.928 40.800 0.016 0.000 1.067 38 D HN 0.513 nan 8.370 nan 0.000 0.492 39 L N 3.107 124.336 121.223 0.010 0.000 2.783 39 L HA 0.049 4.389 4.340 -0.000 0.000 0.236 39 L C 2.027 178.899 176.870 0.003 0.000 1.225 39 L CA -0.237 54.605 54.840 0.003 0.000 1.026 39 L CB -0.114 41.946 42.059 0.003 0.000 1.314 39 L HN 0.268 nan 8.230 nan 0.000 0.489 40 S N -1.504 114.200 115.700 0.006 0.000 2.406 40 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 40 S C 1.694 176.296 174.600 0.002 0.000 1.030 40 S CA 0.380 58.583 58.200 0.005 0.000 0.958 40 S CB -0.012 63.192 63.200 0.007 0.000 0.811 40 S HN 0.459 nan 8.310 nan 0.000 0.489 41 E N 1.651 121.852 120.200 0.002 0.000 2.051 41 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 41 E C 2.284 178.882 176.600 -0.003 0.000 0.991 41 E CA 1.067 57.467 56.400 0.001 0.000 0.799 41 E CB -0.327 29.375 29.700 0.003 0.000 0.748 41 E HN 0.656 nan 8.360 nan 0.000 0.449 42 A N 0.565 123.382 122.820 -0.006 0.000 1.930 42 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 42 A C 2.343 179.919 177.584 -0.013 0.000 1.175 42 A CA 1.578 53.607 52.037 -0.014 0.000 0.627 42 A CB -0.839 18.147 19.000 -0.023 0.000 0.815 42 A HN 0.396 nan 8.150 nan 0.000 0.443 43 G N -0.526 108.269 108.800 -0.008 0.000 2.422 43 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 43 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 43 G C 1.712 176.610 174.900 -0.004 0.000 1.140 43 G CA 0.998 46.095 45.100 -0.005 0.000 0.775 43 G HN 0.591 nan 8.290 nan 0.000 0.545 44 R N 0.321 120.819 120.500 -0.003 0.000 2.057 44 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 44 R C 2.768 179.066 176.300 -0.003 0.000 1.136 44 R CA 1.977 58.076 56.100 -0.002 0.000 0.968 44 R CB -0.750 29.550 30.300 -0.000 0.000 0.863 44 R HN 0.367 nan 8.270 nan 0.000 0.433 45 T N -2.084 112.467 114.554 -0.005 0.000 2.857 45 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 45 T C 0.811 175.505 174.700 -0.009 0.000 1.048 45 T CA 1.245 63.342 62.100 -0.005 0.000 1.139 45 T CB -0.239 68.626 68.868 -0.005 0.000 0.874 45 T HN 0.485 nan 8.240 nan 0.000 0.455 46 D N 0.497 120.889 120.400 -0.013 0.000 3.099 46 D HA -0.154 4.486 4.640 -0.000 0.000 0.213 46 D C -0.542 175.745 176.300 -0.021 0.000 1.121 46 D CA 0.504 54.494 54.000 -0.018 0.000 0.951 46 D CB -1.952 38.840 40.800 -0.014 0.000 1.102 46 D HN 0.521 nan 8.370 nan 0.000 0.423 47 N N 0.269 118.958 118.700 -0.018 0.000 2.426 47 N HA 0.206 4.945 4.740 -0.000 0.000 0.257 47 N C 1.252 176.749 175.510 -0.023 0.000 1.002 47 N CA 0.043 53.083 53.050 -0.016 0.000 0.942 47 N CB 1.607 40.090 38.487 -0.007 0.000 1.112 47 N HN 0.071 nan 8.380 nan 0.000 0.499 48 V N 5.045 124.942 119.914 -0.029 0.000 2.688 48 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 48 V C 1.755 177.843 176.094 -0.010 0.000 1.084 48 V CA 1.297 63.572 62.300 -0.041 0.000 1.103 48 V CB -0.476 31.324 31.823 -0.038 0.000 0.688 48 V HN 0.652 nan 8.190 nan 0.000 0.480 49 I N 0.268 120.841 120.570 0.004 0.000 3.444 49 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 49 I C 1.178 177.304 176.117 0.015 0.000 1.302 49 I CA 1.002 62.313 61.300 0.018 0.000 1.368 49 I CB -0.335 37.674 38.000 0.015 0.000 1.048 49 I HN 0.312 nan 8.210 nan 0.000 0.487 50 D N -0.304 120.097 120.400 0.003 0.000 2.424 50 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 50 D C 0.553 176.852 176.300 -0.002 0.000 1.150 50 D CA 0.296 54.297 54.000 0.003 0.000 0.831 50 D CB 0.499 41.298 40.800 -0.002 0.000 0.981 50 D HN 0.195 nan 8.370 nan 0.000 0.500 51 T N -1.257 113.293 114.554 -0.007 0.000 2.711 51 T HA 0.348 4.698 4.350 -0.000 0.000 0.302 51 T C -1.523 173.164 174.700 -0.023 0.000 1.373 51 T CA -0.488 61.598 62.100 -0.024 0.000 1.000 51 T CB 1.372 70.206 68.868 -0.057 0.000 1.483 51 T HN -0.299 nan 8.240 nan 0.000 0.499 52 V N 2.420 122.295 119.914 -0.065 0.000 2.407 52 V HA 0.362 4.481 4.120 -0.000 0.000 0.278 52 V C 0.108 176.122 176.094 -0.133 0.000 1.037 52 V CA -0.638 61.593 62.300 -0.115 0.000 0.900 52 V CB 0.704 32.374 31.823 -0.255 0.000 0.983 52 V HN 0.934 nan 8.190 nan 0.000 0.459 53 H N 4.533 123.490 119.070 -0.187 0.000 3.086 53 H HA 0.109 4.665 4.556 -0.000 0.000 0.265 53 H C 0.928 176.169 175.328 -0.146 0.000 1.092 53 H CA -0.194 55.719 56.048 -0.225 0.000 1.487 53 H CB 0.283 29.981 29.762 -0.108 0.000 1.514 53 H HN 0.719 nan 8.280 nan 0.000 0.497 54 Y N 2.477 122.730 120.300 -0.080 0.000 2.151 54 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 54 Y C 2.299 178.280 175.900 0.135 0.000 1.166 54 Y CA 0.891 58.973 58.100 -0.029 0.000 1.163 54 Y CB -1.160 37.232 38.460 -0.114 0.000 0.974 54 Y HN 0.600 nan 8.280 nan 0.000 0.511 55 G N 0.463 109.608 108.800 0.575 0.000 2.476 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 55 G C 1.476 176.623 174.900 0.411 0.000 1.164 55 G CA 1.250 46.676 45.100 0.543 0.000 0.768 55 G HN 0.572 nan 8.290 nan 0.000 0.560 56 E N -0.249 120.152 120.200 0.335 0.000 2.204 56 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 56 E C 2.669 179.407 176.600 0.229 0.000 0.990 56 E CA 0.678 57.200 56.400 0.203 0.000 0.821 56 E CB -0.003 29.801 29.700 0.173 0.000 0.750 56 E HN 0.358 nan 8.360 nan 0.000 0.477 57 V N 0.669 120.705 119.914 0.203 0.000 2.453 57 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 57 V C 1.877 178.091 176.094 0.200 0.000 1.048 57 V CA 1.373 63.760 62.300 0.145 0.000 1.049 57 V CB -0.405 31.455 31.823 0.063 0.000 0.672 57 V HN 0.264 nan 8.190 nan 0.000 0.457 58 F N 1.177 121.214 119.950 0.145 0.000 2.234 58 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 58 F C 2.367 178.266 175.800 0.166 0.000 1.087 58 F CA 1.457 59.562 58.000 0.175 0.000 1.340 58 F CB 0.011 39.116 39.000 0.175 0.000 1.031 58 F HN 0.089 nan 8.300 nan 0.000 0.500 59 E N 0.608 120.947 120.200 0.232 0.000 2.106 59 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 59 E C 2.148 178.729 176.600 -0.031 0.000 0.984 59 E CA 1.042 57.505 56.400 0.104 0.000 0.806 59 E CB -0.384 29.411 29.700 0.159 0.000 0.750 59 E HN 0.481 nan 8.360 nan 0.000 0.458 60 E N 0.496 120.702 120.200 0.009 0.000 2.031 60 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 60 E C 2.379 178.895 176.600 -0.139 0.000 0.994 60 E CA 0.615 56.999 56.400 -0.027 0.000 0.800 60 E CB -0.509 29.224 29.700 0.055 0.000 0.752 60 E HN 0.079 nan 8.360 nan 0.000 0.447 61 V N 1.839 121.650 119.914 -0.173 0.000 2.332 61 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 61 V C 2.572 178.290 176.094 -0.627 0.000 1.055 61 V CA 2.160 64.279 62.300 -0.302 0.000 1.038 61 V CB -0.509 31.207 31.823 -0.178 0.000 0.651 61 V HN 0.266 nan 8.190 nan 0.000 0.450 62 K N 0.850 120.833 120.400 -0.695 0.000 2.032 62 K HA -0.229 4.090 4.320 -0.000 0.000 0.209 62 K C 2.401 178.713 176.600 -0.481 0.000 1.048 62 K CA 2.011 57.816 56.287 -0.804 0.000 0.927 62 K CB -0.338 31.895 32.500 -0.444 0.000 0.712 62 K HN 0.606 nan 8.250 nan 0.000 0.441 63 S N 0.382 115.910 115.700 -0.287 0.000 2.399 63 S HA -0.132 4.337 4.470 -0.000 0.000 0.231 63 S C 1.985 176.471 174.600 -0.190 0.000 1.022 63 S CA 1.257 59.355 58.200 -0.170 0.000 0.983 63 S CB -0.453 62.684 63.200 -0.107 0.000 0.803 63 S HN 0.394 nan 8.310 nan 0.000 0.480 64 I N 0.422 120.834 120.570 -0.264 0.000 2.480 64 I HA -0.002 4.167 4.170 -0.000 0.000 0.251 64 I C 2.402 178.331 176.117 -0.313 0.000 1.124 64 I CA 0.751 61.897 61.300 -0.256 0.000 1.444 64 I CB -0.222 37.615 38.000 -0.272 0.000 1.098 64 I HN 0.283 nan 8.210 nan 0.000 0.428 65 M N -0.053 119.254 119.600 -0.487 0.000 2.288 65 M HA -0.065 4.414 4.480 -0.000 0.000 0.266 65 M C 1.487 177.673 176.300 -0.189 0.000 1.072 65 M CA 1.502 56.494 55.300 -0.514 0.000 1.132 65 M CB -0.782 31.194 32.600 -1.041 0.000 1.386 65 M HN 0.206 nan 8.290 nan 0.000 0.432 66 E N -0.292 119.792 120.200 -0.192 0.000 2.476 66 E HA 0.220 4.570 4.350 -0.000 0.000 0.196 66 E C 1.075 177.699 176.600 0.039 0.000 1.029 66 E CA -0.284 56.119 56.400 0.006 0.000 0.896 66 E CB 0.493 30.218 29.700 0.041 0.000 1.012 66 E HN 0.387 nan 8.360 nan 0.000 0.475 67 G N 1.505 110.314 108.800 0.015 0.000 2.695 67 G HA2 0.099 4.058 3.960 -0.000 0.000 0.213 67 G HA3 0.099 4.058 3.960 -0.000 0.000 0.213 67 G C -0.354 174.586 174.900 0.066 0.000 1.406 67 G CA -0.660 44.457 45.100 0.028 0.000 1.049 67 G HN 0.068 nan 8.290 nan 0.000 0.573 68 K N 0.259 120.690 120.400 0.051 0.000 2.511 68 K HA 0.249 4.569 4.320 -0.000 0.000 0.277 68 K C 0.289 176.960 176.600 0.119 0.000 1.025 68 K CA 0.189 56.511 56.287 0.058 0.000 1.112 68 K CB 0.014 32.544 32.500 0.049 0.000 0.859 68 K HN 0.447 nan 8.250 nan 0.000 0.485 69 A N 4.307 127.152 122.820 0.042 0.000 2.450 69 A HA 0.340 4.660 4.320 -0.000 0.000 0.255 69 A C 0.099 177.797 177.584 0.189 0.000 1.096 69 A CA -0.299 51.756 52.037 0.031 0.000 0.778 69 A CB 0.208 19.186 19.000 -0.037 0.000 1.031 69 A HN 0.719 nan 8.150 nan 0.000 0.494 70 V N 0.834 120.966 119.914 0.363 0.000 3.204 70 V HA 0.545 4.664 4.120 -0.000 0.000 0.316 70 V C 0.696 176.898 176.094 0.179 0.000 1.160 70 V CA -0.827 61.608 62.300 0.225 0.000 1.044 70 V CB 1.431 33.421 31.823 0.279 0.000 1.136 70 V HN 0.764 nan 8.190 nan 0.000 0.455 71 N N 0.054 118.816 118.700 0.103 0.000 2.182 71 N HA 0.227 4.967 4.740 -0.000 0.000 0.186 71 N C 0.533 176.102 175.510 0.097 0.000 1.036 71 N CA 0.974 54.074 53.050 0.083 0.000 0.850 71 N CB -0.370 38.133 38.487 0.027 0.000 1.010 71 N HN 0.604 nan 8.380 nan 0.000 0.432 72 L N 1.073 122.342 121.223 0.077 0.000 2.416 72 L HA 0.307 4.647 4.340 -0.000 0.000 0.262 72 L C 1.629 178.535 176.870 0.059 0.000 1.093 72 L CA -0.456 54.428 54.840 0.073 0.000 0.801 72 L CB 1.271 43.362 42.059 0.053 0.000 1.191 72 L HN -0.015 nan 8.230 nan 0.000 0.459 73 L N 0.204 121.457 121.223 0.051 0.000 2.270 73 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 73 L C 2.020 178.886 176.870 -0.007 0.000 1.104 73 L CA 0.745 55.595 54.840 0.016 0.000 0.804 73 L CB -0.134 41.963 42.059 0.064 0.000 0.937 73 L HN 0.709 nan 8.230 nan 0.000 0.450 74 E N -0.665 119.550 120.200 0.025 0.000 2.153 74 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 74 E C 1.991 178.616 176.600 0.042 0.000 0.988 74 E CA 1.051 57.468 56.400 0.027 0.000 0.811 74 E CB -0.120 29.602 29.700 0.037 0.000 0.746 74 E HN 0.380 nan 8.360 nan 0.000 0.466 75 H N -0.188 118.848 119.070 -0.057 0.000 2.395 75 H HA 0.088 4.643 4.556 -0.000 0.000 0.299 75 H C 1.712 176.976 175.328 -0.107 0.000 1.070 75 H CA 1.157 57.165 56.048 -0.068 0.000 1.356 75 H CB -0.062 29.665 29.762 -0.058 0.000 1.401 75 H HN 0.095 nan 8.280 nan 0.000 0.524 76 L N -0.574 120.520 121.223 -0.216 0.000 2.056 76 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 76 L C 2.672 179.388 176.870 -0.256 0.000 1.078 76 L CA 1.054 55.689 54.840 -0.342 0.000 0.749 76 L CB -0.509 41.294 42.059 -0.428 0.000 0.901 76 L HN 0.366 nan 8.230 nan 0.000 0.433 77 A N -0.525 122.200 122.820 -0.159 0.000 1.968 77 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 77 A C 2.148 179.674 177.584 -0.095 0.000 1.169 77 A CA 1.426 53.401 52.037 -0.104 0.000 0.638 77 A CB -0.286 18.683 19.000 -0.051 0.000 0.812 77 A HN 0.341 nan 8.150 nan 0.000 0.446 78 E N 0.229 120.366 120.200 -0.105 0.000 2.106 78 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 78 E C 2.168 178.698 176.600 -0.117 0.000 0.984 78 E CA 1.161 57.513 56.400 -0.081 0.000 0.806 78 E CB -0.148 29.527 29.700 -0.041 0.000 0.750 78 E HN 0.575 nan 8.360 nan 0.000 0.458 79 R N -0.309 120.066 120.500 -0.209 0.000 2.090 79 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 79 R C 2.370 178.584 176.300 -0.142 0.000 1.110 79 R CA 1.297 57.271 56.100 -0.209 0.000 0.973 79 R CB -0.220 29.886 30.300 -0.324 0.000 0.869 79 R HN 0.278 nan 8.270 nan 0.000 0.440 80 I N 0.432 120.918 120.570 -0.141 0.000 2.193 80 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 80 I C 2.612 178.702 176.117 -0.046 0.000 1.084 80 I CA 1.067 62.307 61.300 -0.099 0.000 1.365 80 I CB -0.406 37.530 38.000 -0.107 0.000 1.064 80 I HN 0.136 nan 8.210 nan 0.000 0.410 81 A N 0.871 123.667 122.820 -0.040 0.000 1.908 81 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 81 A C 2.180 179.764 177.584 -0.001 0.000 1.181 81 A CA 2.273 54.304 52.037 -0.010 0.000 0.627 81 A CB -1.060 17.933 19.000 -0.011 0.000 0.818 81 A HN 0.570 nan 8.150 nan 0.000 0.445 82 N N -0.679 118.008 118.700 -0.021 0.000 2.244 82 N HA -0.210 4.530 4.740 -0.000 0.000 0.183 82 N C 1.987 177.492 175.510 -0.008 0.000 1.016 82 N CA 1.493 54.533 53.050 -0.015 0.000 0.866 82 N CB -0.113 38.355 38.487 -0.032 0.000 0.980 82 N HN 0.428 nan 8.380 nan 0.000 0.430 83 R N 0.967 121.457 120.500 -0.016 0.000 2.090 83 R HA 0.107 4.447 4.340 -0.000 0.000 0.228 83 R C 2.106 178.437 176.300 0.051 0.000 1.110 83 R CA 0.961 57.058 56.100 -0.005 0.000 0.973 83 R CB -0.387 29.897 30.300 -0.027 0.000 0.869 83 R HN 0.281 nan 8.270 nan 0.000 0.440 84 I N 0.466 121.092 120.570 0.092 0.000 2.333 84 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 84 I C 1.563 177.820 176.117 0.233 0.000 1.106 84 I CA 0.827 62.257 61.300 0.215 0.000 1.411 84 I CB -0.313 37.767 38.000 0.132 0.000 1.082 84 I HN 0.199 nan 8.210 nan 0.000 0.420 85 N N 0.501 119.270 118.700 0.116 0.000 2.120 85 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 85 N C 2.027 177.578 175.510 0.067 0.000 1.024 85 N CA 1.381 54.485 53.050 0.091 0.000 0.852 85 N CB -0.272 38.243 38.487 0.048 0.000 1.003 85 N HN 0.147 nan 8.380 nan 0.000 0.424 86 S N 0.957 116.676 115.700 0.031 0.000 2.368 86 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 86 S C 1.762 176.322 174.600 -0.068 0.000 1.030 86 S CA 1.062 59.254 58.200 -0.014 0.000 0.999 86 S CB -0.096 63.088 63.200 -0.026 0.000 0.844 86 S HN 0.465 nan 8.310 nan 0.000 0.459 87 Q N -1.029 118.693 119.800 -0.131 0.000 2.398 87 Q HA 0.069 4.409 4.340 -0.000 0.000 0.204 87 Q C -0.650 174.998 176.000 -0.587 0.000 0.932 87 Q CA 0.577 56.139 55.803 -0.402 0.000 0.916 87 Q CB 0.239 28.623 28.738 -0.590 0.000 1.024 87 Q HN 0.555 nan 8.270 nan 0.000 0.504 88 Y N 0.007 120.309 120.300 0.004 0.000 2.338 88 Y HA 0.230 4.780 4.550 -0.000 0.000 0.328 88 Y C 0.666 176.570 175.900 0.008 0.000 0.965 88 Y CA -0.878 57.227 58.100 0.008 0.000 1.208 88 Y CB 0.657 39.126 38.460 0.016 0.000 1.132 88 Y HN -0.036 nan 8.280 nan 0.000 0.469 89 N N 2.083 120.853 118.700 0.118 0.000 2.459 89 N HA -0.094 4.645 4.740 -0.000 0.000 0.181 89 N C 1.431 176.988 175.510 0.079 0.000 1.046 89 N CA 0.626 53.720 53.050 0.073 0.000 0.904 89 N CB 0.239 38.749 38.487 0.039 0.000 0.964 89 N HN 0.687 nan 8.380 nan 0.000 0.444 90 R N 0.021 120.584 120.500 0.105 0.000 2.236 90 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 90 R C 0.108 176.445 176.300 0.061 0.000 1.036 90 R CA 0.093 56.237 56.100 0.073 0.000 1.001 90 R CB 0.407 30.749 30.300 0.070 0.000 0.896 90 R HN -0.031 nan 8.270 nan 0.000 0.464 91 V N 2.207 122.171 119.914 0.083 0.000 2.387 91 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 91 V C 1.191 177.317 176.094 0.053 0.000 1.054 91 V CA 0.266 62.602 62.300 0.059 0.000 0.967 91 V CB 1.127 32.994 31.823 0.073 0.000 1.036 91 V HN 0.287 nan 8.190 nan 0.000 0.481 92 M N 2.691 122.314 119.600 0.039 0.000 2.319 92 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 92 M C 0.764 177.082 176.300 0.031 0.000 1.068 92 M CA 1.280 56.600 55.300 0.033 0.000 1.118 92 M CB 0.183 32.799 32.600 0.028 0.000 1.395 92 M HN 0.763 nan 8.290 nan 0.000 0.435 93 E N -0.459 119.760 120.200 0.033 0.000 2.378 93 E HA 0.244 4.594 4.350 -0.000 0.000 0.283 93 E C -1.556 175.063 176.600 0.032 0.000 0.979 93 E CA -0.546 55.872 56.400 0.030 0.000 0.795 93 E CB 1.825 31.540 29.700 0.025 0.000 1.221 93 E HN -0.127 nan 8.360 nan 0.000 0.428 94 T N 3.346 117.918 114.554 0.031 0.000 2.792 94 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 94 T C -0.848 173.869 174.700 0.027 0.000 0.990 94 T CA -0.697 61.422 62.100 0.032 0.000 0.960 94 T CB 1.221 70.109 68.868 0.032 0.000 0.939 94 T HN 0.367 nan 8.240 nan 0.000 0.439 95 K N 3.157 123.577 120.400 0.033 0.000 2.339 95 K HA 0.609 4.929 4.320 -0.000 0.000 0.264 95 K C -1.378 175.242 176.600 0.033 0.000 0.986 95 K CA -0.607 55.698 56.287 0.029 0.000 0.866 95 K CB 0.823 33.342 32.500 0.031 0.000 1.103 95 K HN 0.364 nan 8.250 nan 0.000 0.441 96 V N 4.974 124.902 119.914 0.023 0.000 2.409 96 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 96 V C -0.406 175.703 176.094 0.024 0.000 1.020 96 V CA -0.896 61.418 62.300 0.023 0.000 0.848 96 V CB 1.332 33.157 31.823 0.003 0.000 0.990 96 V HN 0.741 nan 8.190 nan 0.000 0.430 97 R N 4.958 125.481 120.500 0.038 0.000 2.343 97 R HA 0.737 5.076 4.340 -0.000 0.000 0.320 97 R C -1.373 174.961 176.300 0.057 0.000 0.956 97 R CA -0.483 55.640 56.100 0.040 0.000 0.836 97 R CB 1.109 31.432 30.300 0.038 0.000 1.151 97 R HN 0.740 nan 8.270 nan 0.000 0.450 98 I N 3.183 123.787 120.570 0.056 0.000 2.465 98 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 98 I C -0.477 175.699 176.117 0.098 0.000 1.014 98 I CA -0.731 60.624 61.300 0.091 0.000 1.093 98 I CB 2.493 40.540 38.000 0.077 0.000 1.267 98 I HN 0.545 nan 8.210 nan 0.000 0.431 99 T N 5.032 119.657 114.554 0.119 0.000 2.861 99 T HA 0.354 4.703 4.350 -0.000 0.000 0.287 99 T C -0.438 174.303 174.700 0.068 0.000 1.003 99 T CA -0.816 61.334 62.100 0.083 0.000 0.977 99 T CB 1.822 70.727 68.868 0.061 0.000 0.996 99 T HN 0.401 nan 8.240 nan 0.000 0.448 100 K N 2.386 122.799 120.400 0.020 0.000 2.354 100 K HA 0.239 4.558 4.320 -0.000 0.000 0.257 100 K C 0.786 177.378 176.600 -0.013 0.000 1.062 100 K CA -0.267 55.977 56.287 -0.071 0.000 0.971 100 K CB 0.704 33.157 32.500 -0.078 0.000 1.305 100 K HN 0.627 nan 8.250 nan 0.000 0.449 101 E N 1.043 121.235 120.200 -0.012 0.000 2.274 101 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 101 E C -0.072 176.583 176.600 0.091 0.000 0.996 101 E CA 0.678 57.110 56.400 0.054 0.000 0.840 101 E CB 0.238 29.950 29.700 0.020 0.000 0.772 101 E HN 0.388 nan 8.360 nan 0.000 0.491 102 N N 1.503 120.213 118.700 0.016 0.000 2.765 102 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 102 N C -2.588 172.928 175.510 0.010 0.000 1.750 102 N CA -0.727 52.340 53.050 0.029 0.000 0.827 102 N CB 1.461 39.924 38.487 -0.039 0.000 1.200 102 N HN 0.099 nan 8.380 nan 0.000 0.494 103 P HA 0.328 nan 4.420 nan 0.000 0.277 103 P C -2.520 174.807 177.300 0.045 0.000 1.271 103 P CA -1.071 62.034 63.100 0.007 0.000 0.795 103 P CB 0.282 31.965 31.700 -0.029 0.000 1.101 104 P HA 0.328 nan 4.420 nan 0.000 0.237 104 P C -0.392 176.924 177.300 0.028 0.000 1.723 104 P CA 0.334 63.446 63.100 0.020 0.000 0.882 104 P CB -0.612 31.093 31.700 0.008 0.000 1.810 105 I N 1.834 122.445 120.570 0.069 0.000 2.330 105 I HA 0.275 4.444 4.170 -0.000 0.000 0.289 105 I C -2.114 174.090 176.117 0.144 0.000 1.001 105 I CA -2.730 58.607 61.300 0.062 0.000 1.193 105 I CB 1.709 39.669 38.000 -0.067 0.000 1.345 105 I HN -0.175 nan 8.210 nan 0.000 0.461 106 P HA 0.279 nan 4.420 nan 0.000 0.268 106 P C 0.062 177.381 177.300 0.032 0.000 1.282 106 P CA 0.154 63.267 63.100 0.022 0.000 0.880 106 P CB 0.541 32.244 31.700 0.006 0.000 0.971 107 G N 2.093 110.863 108.800 -0.051 0.000 2.315 107 G HA2 0.226 4.186 3.960 -0.000 0.000 0.294 107 G HA3 0.226 4.186 3.960 -0.000 0.000 0.294 107 G C -2.057 172.540 174.900 -0.505 0.000 1.300 107 G CA -0.751 44.277 45.100 -0.120 0.000 0.843 107 G HN 0.444 nan 8.290 nan 0.000 0.527 108 H N -0.105 118.947 119.070 -0.031 0.000 2.587 108 H HA 0.684 5.240 4.556 -0.000 0.000 0.325 108 H C -0.585 174.706 175.328 -0.062 0.000 1.012 108 H CA -0.338 55.598 56.048 -0.188 0.000 1.213 108 H CB 1.205 30.917 29.762 -0.083 0.000 1.431 108 H HN 0.693 nan 8.280 nan 0.000 0.492 109 Y N -0.824 119.513 120.300 0.063 0.000 2.725 109 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 109 Y C -0.350 175.563 175.900 0.021 0.000 1.242 109 Y CA -1.241 56.879 58.100 0.033 0.000 1.059 109 Y CB 0.666 39.130 38.460 0.008 0.000 1.306 109 Y HN 0.249 nan 8.280 nan 0.000 0.454 110 D N 0.078 120.603 120.400 0.208 0.000 2.327 110 D HA 0.416 5.056 4.640 -0.000 0.000 0.205 110 D C 0.554 176.962 176.300 0.180 0.000 0.989 110 D CA 1.564 55.634 54.000 0.118 0.000 0.873 110 D CB 1.007 41.853 40.800 0.077 0.000 0.955 110 D HN 0.981 nan 8.370 nan 0.000 0.515 111 G N -0.414 108.565 108.800 0.299 0.000 2.339 111 G HA2 0.388 4.348 3.960 -0.000 0.000 0.302 111 G HA3 0.388 4.348 3.960 -0.000 0.000 0.302 111 G C -1.559 173.374 174.900 0.055 0.000 1.425 111 G CA -0.300 44.922 45.100 0.205 0.000 0.899 111 G HN 0.235 nan 8.290 nan 0.000 0.619 112 V N -2.114 117.792 119.914 -0.013 0.000 3.007 112 V HA 1.085 5.205 4.120 -0.000 0.000 0.311 112 V C 0.367 176.451 176.094 -0.017 0.000 1.120 112 V CA 0.408 62.669 62.300 -0.065 0.000 0.980 112 V CB 1.418 33.142 31.823 -0.165 0.000 1.033 112 V HN 2.742 nan 8.190 nan 0.000 0.429 113 G N 2.028 110.821 108.800 -0.010 0.000 2.325 113 G HA2 0.671 4.631 3.960 -0.000 0.000 0.295 113 G HA3 0.671 4.631 3.960 -0.000 0.000 0.295 113 G C -1.700 173.207 174.900 0.013 0.000 1.274 113 G CA -0.031 45.078 45.100 0.016 0.000 0.857 113 G HN 2.059 nan 8.290 nan 0.000 0.499 114 I N -2.768 117.816 120.570 0.024 0.000 2.969 114 I HA 0.937 5.107 4.170 -0.000 0.000 0.307 114 I C -0.913 175.215 176.117 0.019 0.000 1.149 114 I CA -1.102 60.208 61.300 0.017 0.000 1.008 114 I CB 2.644 40.653 38.000 0.015 0.000 1.232 114 I HN 0.750 nan 8.210 nan 0.000 0.435 115 E N 4.262 124.471 120.200 0.014 0.000 2.278 115 E HA 0.673 5.022 4.350 -0.000 0.000 0.272 115 E C -1.668 174.938 176.600 0.010 0.000 0.890 115 E CA -0.802 55.607 56.400 0.014 0.000 0.770 115 E CB 2.254 31.963 29.700 0.014 0.000 1.212 115 E HN 0.816 nan 8.360 nan 0.000 0.415 116 I N 0.419 120.994 120.570 0.009 0.000 2.846 116 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 116 I C -1.232 174.891 176.117 0.010 0.000 1.053 116 I CA -1.083 60.221 61.300 0.007 0.000 1.050 116 I CB 2.153 40.155 38.000 0.003 0.000 1.239 116 I HN 0.217 nan 8.210 nan 0.000 0.439 117 V N 3.792 123.712 119.914 0.010 0.000 2.577 117 V HA 0.617 4.736 4.120 -0.000 0.000 0.303 117 V C -0.486 175.615 176.094 0.012 0.000 1.042 117 V CA -0.540 61.768 62.300 0.013 0.000 0.872 117 V CB 1.652 33.483 31.823 0.013 0.000 0.998 117 V HN 0.687 nan 8.190 nan 0.000 0.423 118 R N 3.049 123.557 120.500 0.014 0.000 2.513 118 R HA 0.440 4.780 4.340 -0.000 0.000 0.301 118 R C -0.257 176.053 176.300 0.017 0.000 0.968 118 R CA -0.626 55.481 56.100 0.013 0.000 0.872 118 R CB 2.611 32.917 30.300 0.010 0.000 1.177 118 R HN 1.013 nan 8.270 nan 0.000 0.444 119 E N 1.632 121.841 120.200 0.016 0.000 2.349 119 E HA 0.140 4.489 4.350 -0.000 0.000 0.265 119 E C -0.485 176.127 176.600 0.020 0.000 1.064 119 E CA -0.713 55.698 56.400 0.018 0.000 0.886 119 E CB 0.864 30.574 29.700 0.016 0.000 1.036 119 E HN 0.200 nan 8.360 nan 0.000 0.413 120 N N 2.492 121.207 118.700 0.025 0.000 2.408 120 N HA 0.121 4.861 4.740 -0.000 0.000 0.257 120 N C -1.175 174.347 175.510 0.021 0.000 1.064 120 N CA -0.257 52.809 53.050 0.027 0.000 0.952 120 N CB 0.745 39.255 38.487 0.038 0.000 1.093 120 N HN 0.420 nan 8.380 nan 0.000 0.490 121 K N 0.000 120.410 120.400 0.016 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.012 0.000 0.838 121 K CB 0.000 32.505 32.500 0.009 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543