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 3oh7_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.195 121.696 120.500 0.002 0.000 2.407 3 R HA 0.836 5.176 4.340 -0.000 0.000 0.303 3 R C -0.866 175.435 176.300 0.002 0.000 0.981 3 R CA -0.372 55.729 56.100 0.002 0.000 0.905 3 R CB 1.175 31.476 30.300 0.003 0.000 1.099 3 R HN 0.595 nan 8.270 nan 0.000 0.459 4 A N 5.988 128.810 122.820 0.003 0.000 2.664 4 A HA 0.251 4.571 4.320 -0.000 0.000 0.338 4 A C -0.546 177.041 177.584 0.004 0.000 1.280 4 A CA -0.906 51.133 52.037 0.003 0.000 0.809 4 A CB 0.109 19.110 19.000 0.002 0.000 1.114 4 A HN 0.858 nan 8.150 nan 0.000 0.479 5 K N 0.802 121.205 120.400 0.004 0.000 2.276 5 K HA 0.184 4.504 4.320 -0.000 0.000 0.259 5 K C 0.533 177.137 176.600 0.007 0.000 1.001 5 K CA 0.322 56.612 56.287 0.006 0.000 0.927 5 K CB 0.141 32.645 32.500 0.006 0.000 0.969 5 K HN 0.235 nan 8.250 nan 0.000 0.490 6 T N 1.136 115.695 114.554 0.009 0.000 2.685 6 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 6 T C 1.361 176.068 174.700 0.010 0.000 1.034 6 T CA 1.742 63.848 62.100 0.011 0.000 1.149 6 T CB -0.854 68.024 68.868 0.017 0.000 0.860 6 T HN 0.965 nan 8.240 nan 0.000 0.449 7 G N 0.491 109.298 108.800 0.011 0.000 2.634 7 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.318 7 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.318 7 G C 1.069 175.977 174.900 0.012 0.000 1.207 7 G CA 0.580 45.686 45.100 0.010 0.000 0.987 7 G HN 0.408 nan 8.290 nan 0.000 0.547 8 V N 0.719 120.639 119.914 0.010 0.000 2.326 8 V HA -0.023 4.097 4.120 -0.000 0.000 0.238 8 V C 2.864 178.966 176.094 0.015 0.000 1.038 8 V CA 2.118 64.425 62.300 0.013 0.000 1.032 8 V CB -0.484 31.345 31.823 0.009 0.000 0.675 8 V HN 0.979 nan 8.190 nan 0.000 0.467 9 V N 0.321 120.239 119.914 0.007 0.000 2.408 9 V HA -0.541 3.579 4.120 -0.000 0.000 0.229 9 V C 2.360 178.453 176.094 -0.002 0.000 1.002 9 V CA 3.144 65.443 62.300 -0.001 0.000 1.104 9 V CB -1.289 30.530 31.823 -0.005 0.000 0.895 9 V HN 0.565 nan 8.190 nan 0.000 0.495 10 R N -0.332 120.171 120.500 0.004 0.000 2.115 10 R HA -0.284 4.056 4.340 -0.000 0.000 0.239 10 R C 2.568 178.910 176.300 0.071 0.000 1.133 10 R CA 2.588 58.691 56.100 0.006 0.000 0.935 10 R CB -0.438 29.896 30.300 0.057 0.000 0.853 10 R HN 0.631 nan 8.270 nan 0.000 0.433 11 R N 0.406 120.969 120.500 0.105 0.000 2.112 11 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 11 R C 2.312 178.667 176.300 0.092 0.000 1.137 11 R CA 2.207 58.379 56.100 0.120 0.000 0.944 11 R CB -0.217 30.122 30.300 0.065 0.000 0.857 11 R HN 0.287 nan 8.270 nan 0.000 0.435 12 R N 0.385 120.910 120.500 0.042 0.000 2.070 12 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 12 R C 2.428 178.732 176.300 0.008 0.000 1.137 12 R CA 1.905 58.019 56.100 0.023 0.000 0.945 12 R CB -0.333 29.972 30.300 0.009 0.000 0.845 12 R HN 0.300 nan 8.270 nan 0.000 0.430 13 K N -0.238 120.141 120.400 -0.034 0.000 2.160 13 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 13 K C 1.946 178.490 176.600 -0.093 0.000 1.047 13 K CA 1.597 57.833 56.287 -0.085 0.000 0.930 13 K CB -0.240 32.171 32.500 -0.148 0.000 0.720 13 K HN 0.445 nan 8.250 nan 0.000 0.450 14 H N 0.876 119.944 119.070 -0.003 0.000 2.333 14 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 14 H C 2.250 177.573 175.328 -0.009 0.000 1.075 14 H CA 1.823 57.867 56.048 -0.007 0.000 1.348 14 H CB 0.161 29.919 29.762 -0.006 0.000 1.393 14 H HN 0.201 nan 8.280 nan 0.000 0.509 15 K N 1.239 121.714 120.400 0.125 0.000 2.113 15 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 15 K C 1.880 178.503 176.600 0.039 0.000 1.047 15 K CA 1.729 58.054 56.287 0.062 0.000 0.928 15 K CB -0.087 32.436 32.500 0.039 0.000 0.716 15 K HN 0.142 nan 8.250 nan 0.000 0.446 16 K N 0.440 120.857 120.400 0.029 0.000 2.020 16 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 16 K C 2.189 178.798 176.600 0.014 0.000 1.050 16 K CA 1.756 58.051 56.287 0.013 0.000 0.929 16 K CB -0.150 32.351 32.500 0.001 0.000 0.714 16 K HN 0.149 nan 8.250 nan 0.000 0.443 17 I N 1.202 121.785 120.570 0.022 0.000 2.179 17 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 17 I C 2.307 178.440 176.117 0.027 0.000 1.088 17 I CA 1.403 62.714 61.300 0.019 0.000 1.357 17 I CB -0.805 37.207 38.000 0.019 0.000 1.051 17 I HN 0.227 nan 8.210 nan 0.000 0.409 18 L N 0.338 121.585 121.223 0.040 0.000 2.042 18 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 18 L C 2.628 179.496 176.870 -0.003 0.000 1.076 18 L CA 1.440 56.295 54.840 0.025 0.000 0.749 18 L CB -0.622 41.452 42.059 0.025 0.000 0.893 18 L HN 0.207 nan 8.230 nan 0.000 0.432 19 K N -0.163 120.234 120.400 -0.004 0.000 2.059 19 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 19 K C 2.039 178.614 176.600 -0.041 0.000 1.050 19 K CA 1.300 57.574 56.287 -0.021 0.000 0.927 19 K CB -0.258 32.235 32.500 -0.011 0.000 0.714 19 K HN 0.271 nan 8.250 nan 0.000 0.447 20 L N -0.044 121.164 121.223 -0.025 0.000 2.141 20 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 20 L C 2.164 178.978 176.870 -0.094 0.000 1.094 20 L CA 1.228 56.050 54.840 -0.030 0.000 0.763 20 L CB -0.826 41.242 42.059 0.015 0.000 0.908 20 L HN 0.137 nan 8.230 nan 0.000 0.437 21 A N -1.178 121.599 122.820 -0.071 0.000 2.251 21 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 21 A C 0.814 178.157 177.584 -0.402 0.000 1.187 21 A CA -0.091 51.869 52.037 -0.128 0.000 0.823 21 A CB -0.144 18.975 19.000 0.198 0.000 0.846 21 A HN 0.030 nan 8.150 nan 0.000 0.486 22 K N -0.178 120.054 120.400 -0.281 0.000 2.489 22 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 22 K C 1.278 177.676 176.600 -0.336 0.000 1.000 22 K CA 0.954 57.107 56.287 -0.224 0.000 1.012 22 K CB 0.184 32.603 32.500 -0.136 0.000 0.903 22 K HN 0.751 nan 8.250 nan 0.000 0.485 23 G N 1.957 110.641 108.800 -0.194 0.000 2.254 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G C 0.162 175.066 174.900 0.008 0.000 1.003 23 G CA -0.195 44.831 45.100 -0.123 0.000 0.622 23 G HN 0.545 nan 8.290 nan 0.000 0.507 24 Y N -0.408 119.927 120.300 0.059 0.000 2.330 24 Y HA 0.308 4.858 4.550 -0.000 0.000 0.341 24 Y C 1.735 177.716 175.900 0.136 0.000 1.278 24 Y CA -0.654 57.511 58.100 0.108 0.000 1.453 24 Y CB 0.470 38.984 38.460 0.090 0.000 1.342 24 Y HN 0.257 nan 8.280 nan 0.000 0.590 25 W N 1.240 122.652 121.300 0.187 0.000 2.264 25 W HA -0.078 4.582 4.660 -0.000 0.000 0.315 25 W C 1.200 177.759 176.519 0.066 0.000 1.125 25 W CA 1.878 59.280 57.345 0.094 0.000 1.193 25 W CB -0.795 28.701 29.460 0.061 0.000 1.205 25 W HN 0.679 nan 8.180 nan 0.000 0.455 26 G N 0.679 109.682 108.800 0.338 0.000 3.197 26 G HA2 0.018 3.978 3.960 -0.000 0.000 0.167 26 G HA3 0.018 3.978 3.960 -0.000 0.000 0.167 26 G C 1.019 175.954 174.900 0.059 0.000 1.914 26 G CA 0.517 45.688 45.100 0.119 0.000 0.956 26 G HN 0.285 nan 8.290 nan 0.000 0.480 27 L N -0.254 121.020 121.223 0.085 0.000 2.599 27 L HA 0.310 4.650 4.340 -0.000 0.000 0.230 27 L C 2.560 179.477 176.870 0.077 0.000 1.141 27 L CA 0.022 54.893 54.840 0.051 0.000 0.877 27 L CB -0.286 41.794 42.059 0.034 0.000 1.009 27 L HN 0.210 nan 8.230 nan 0.000 0.447 28 R N 1.013 121.588 120.500 0.126 0.000 2.249 28 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 28 R C 2.105 178.535 176.300 0.218 0.000 1.121 28 R CA 1.534 57.716 56.100 0.136 0.000 0.997 28 R CB -0.013 30.367 30.300 0.134 0.000 0.867 28 R HN 0.578 nan 8.270 nan 0.000 0.465 29 S N -1.387 114.418 115.700 0.175 0.000 2.578 29 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 29 S C 1.166 175.795 174.600 0.048 0.000 1.022 29 S CA -0.446 57.833 58.200 0.132 0.000 0.967 29 S CB 0.611 63.864 63.200 0.088 0.000 0.914 29 S HN -0.020 nan 8.310 nan 0.000 0.515 30 K N 1.569 121.989 120.400 0.034 0.000 2.391 30 K HA 0.335 4.655 4.320 -0.000 0.000 0.197 30 K C 0.371 176.966 176.600 -0.008 0.000 1.087 30 K CA 0.193 56.481 56.287 0.001 0.000 1.012 30 K CB 0.709 33.200 32.500 -0.015 0.000 0.925 30 K HN 0.353 nan 8.250 nan 0.000 0.547 31 S N 0.303 116.005 115.700 0.003 0.000 2.498 31 S HA 0.420 4.890 4.470 -0.000 0.000 0.324 31 S C 0.810 175.397 174.600 -0.022 0.000 1.071 31 S CA -0.612 57.577 58.200 -0.018 0.000 1.113 31 S CB -0.400 62.797 63.200 -0.006 0.000 0.976 31 S HN 0.229 nan 8.310 nan 0.000 0.462 32 F N 4.960 124.868 119.950 -0.069 0.000 2.649 32 F HA 0.073 4.600 4.527 -0.000 0.000 0.293 32 F C 1.713 177.539 175.800 0.043 0.000 1.210 32 F CA 1.247 59.221 58.000 -0.043 0.000 1.486 32 F CB -1.381 37.411 39.000 -0.347 0.000 1.121 32 F HN 0.957 nan 8.300 nan 0.000 0.616 33 R N -2.242 118.261 120.500 0.005 0.000 2.871 33 R HA 0.111 4.451 4.340 -0.000 0.000 0.176 33 R C 1.683 177.970 176.300 -0.022 0.000 0.830 33 R CA 0.147 56.252 56.100 0.008 0.000 1.160 33 R CB -0.551 29.765 30.300 0.026 0.000 1.614 33 R HN 0.154 nan 8.270 nan 0.000 0.596 34 K N 1.715 122.110 120.400 -0.009 0.000 2.113 34 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 34 K C 2.074 178.659 176.600 -0.025 0.000 1.047 34 K CA 1.859 58.141 56.287 -0.008 0.000 0.928 34 K CB -0.310 32.200 32.500 0.016 0.000 0.716 34 K HN 0.358 nan 8.250 nan 0.000 0.446 35 A N 1.598 124.416 122.820 -0.003 0.000 1.851 35 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 35 A C 2.268 179.804 177.584 -0.079 0.000 1.195 35 A CA 1.955 54.006 52.037 0.023 0.000 0.622 35 A CB -0.615 18.417 19.000 0.054 0.000 0.831 35 A HN 0.371 nan 8.150 nan 0.000 0.444 36 R N -0.078 120.333 120.500 -0.148 0.000 2.105 36 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 36 R C 1.923 177.833 176.300 -0.649 0.000 1.135 36 R CA 1.961 57.830 56.100 -0.385 0.000 0.967 36 R CB -0.337 29.758 30.300 -0.342 0.000 0.861 36 R HN 0.694 nan 8.270 nan 0.000 0.442 37 E N -0.605 119.389 120.200 -0.344 0.000 2.072 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 37 E C 1.845 178.331 176.600 -0.190 0.000 0.985 37 E CA 1.865 58.134 56.400 -0.218 0.000 0.801 37 E CB 0.031 29.698 29.700 -0.056 0.000 0.750 37 E HN 0.385 nan 8.360 nan 0.000 0.452 38 T N 1.332 115.771 114.554 -0.192 0.000 2.833 38 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 38 T C 1.870 176.434 174.700 -0.226 0.000 1.054 38 T CA 0.700 62.656 62.100 -0.240 0.000 1.135 38 T CB -0.091 68.548 68.868 -0.382 0.000 0.869 38 T HN 0.085 nan 8.240 nan 0.000 0.466 39 L N -0.391 120.715 121.223 -0.196 0.000 2.056 39 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 39 L C 2.242 179.092 176.870 -0.032 0.000 1.078 39 L CA 1.308 56.095 54.840 -0.088 0.000 0.749 39 L CB -0.552 41.455 42.059 -0.088 0.000 0.901 39 L HN 0.292 nan 8.230 nan 0.000 0.433 40 F N -0.005 119.909 119.950 -0.060 0.000 2.043 40 F HA -0.378 4.149 4.527 -0.000 0.000 0.297 40 F C 2.736 178.437 175.800 -0.165 0.000 1.118 40 F CA 0.880 58.825 58.000 -0.092 0.000 1.202 40 F CB -0.569 38.376 39.000 -0.093 0.000 0.965 40 F HN 0.111 nan 8.300 nan 0.000 0.482 41 A N 0.296 123.101 122.820 -0.024 0.000 1.903 41 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 41 A C 2.325 179.673 177.584 -0.393 0.000 1.191 41 A CA 2.280 54.103 52.037 -0.355 0.000 0.638 41 A CB -1.432 17.334 19.000 -0.390 0.000 0.823 41 A HN 0.413 nan 8.150 nan 0.000 0.451 42 A N -0.693 122.050 122.820 -0.128 0.000 1.908 42 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 42 A C 2.485 180.111 177.584 0.070 0.000 1.181 42 A CA 2.183 54.249 52.037 0.050 0.000 0.627 42 A CB -1.573 17.503 19.000 0.126 0.000 0.818 42 A HN 0.869 nan 8.150 nan 0.000 0.445 43 G N 0.181 109.012 108.800 0.053 0.000 2.545 43 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 43 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 43 G C 1.434 176.364 174.900 0.049 0.000 1.218 43 G CA 1.282 46.425 45.100 0.072 0.000 0.787 43 G HN 0.535 nan 8.290 nan 0.000 0.571 44 N N 0.041 118.713 118.700 -0.047 0.000 2.069 44 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 44 N C 1.985 177.503 175.510 0.013 0.000 1.031 44 N CA 1.266 54.281 53.050 -0.059 0.000 0.852 44 N CB -0.732 37.656 38.487 -0.165 0.000 1.018 44 N HN 0.623 nan 8.380 nan 0.000 0.423 45 Y N 1.024 121.259 120.300 -0.109 0.000 2.069 45 Y HA -0.296 4.254 4.550 -0.000 0.000 0.278 45 Y C 2.523 178.212 175.900 -0.351 0.000 1.175 45 Y CA 0.873 58.760 58.100 -0.354 0.000 1.134 45 Y CB -0.240 38.099 38.460 -0.203 0.000 0.965 45 Y HN 0.112 nan 8.280 nan 0.000 0.498 46 A N -0.472 122.422 122.820 0.122 0.000 1.902 46 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 46 A C 1.961 179.624 177.584 0.132 0.000 1.181 46 A CA 1.703 53.827 52.037 0.145 0.000 0.623 46 A CB -1.382 17.710 19.000 0.153 0.000 0.818 46 A HN 0.645 nan 8.150 nan 0.000 0.443 47 Y N 0.569 120.884 120.300 0.025 0.000 2.070 47 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 47 Y C 2.717 178.636 175.900 0.032 0.000 1.148 47 Y CA 1.785 59.901 58.100 0.027 0.000 1.125 47 Y CB -0.563 37.903 38.460 0.010 0.000 0.975 47 Y HN 0.321 nan 8.280 nan 0.000 0.492 48 A N -0.220 122.741 122.820 0.234 0.000 1.927 48 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 48 A C 1.851 179.525 177.584 0.149 0.000 1.185 48 A CA 2.356 54.480 52.037 0.145 0.000 0.639 48 A CB -1.062 17.976 19.000 0.063 0.000 0.820 48 A HN 0.704 nan 8.150 nan 0.000 0.451 49 H N -1.464 117.651 119.070 0.074 0.000 2.497 49 H HA 0.127 4.683 4.556 -0.000 0.000 0.282 49 H C 2.151 177.477 175.328 -0.004 0.000 1.003 49 H CA 0.934 57.001 56.048 0.033 0.000 1.307 49 H CB -0.258 29.532 29.762 0.048 0.000 1.437 49 H HN 0.492 nan 8.280 nan 0.000 0.544 50 R N 0.864 121.415 120.500 0.086 0.000 2.103 50 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 50 R C 1.912 178.184 176.300 -0.048 0.000 1.142 50 R CA 1.279 57.372 56.100 -0.011 0.000 0.960 50 R CB 0.200 30.445 30.300 -0.091 0.000 0.858 50 R HN 0.166 nan 8.270 nan 0.000 0.439 51 K N -0.097 120.249 120.400 -0.091 0.000 2.211 51 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 51 K C 2.012 178.611 176.600 -0.002 0.000 1.050 51 K CA 0.651 56.897 56.287 -0.069 0.000 0.945 51 K CB -0.069 32.379 32.500 -0.087 0.000 0.732 51 K HN 0.147 nan 8.250 nan 0.000 0.451 52 R N 1.001 121.525 120.500 0.041 0.000 2.075 52 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 52 R C 2.333 178.642 176.300 0.015 0.000 1.126 52 R CA 0.913 57.035 56.100 0.036 0.000 0.963 52 R CB -0.282 30.050 30.300 0.053 0.000 0.858 52 R HN 0.204 nan 8.270 nan 0.000 0.435 53 R N 1.364 121.887 120.500 0.038 0.000 2.091 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 53 R C 1.867 178.227 176.300 0.099 0.000 1.136 53 R CA 1.903 58.059 56.100 0.094 0.000 0.959 53 R CB -0.024 30.326 30.300 0.083 0.000 0.856 53 R HN 0.014 nan 8.270 nan 0.000 0.437 54 K N -0.101 120.312 120.400 0.021 0.000 2.160 54 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 54 K C 2.192 178.790 176.600 -0.002 0.000 1.047 54 K CA 2.046 58.334 56.287 0.002 0.000 0.930 54 K CB 0.008 32.508 32.500 0.001 0.000 0.720 54 K HN 0.365 nan 8.250 nan 0.000 0.450 55 R N -0.041 120.454 120.500 -0.008 0.000 2.105 55 R HA 0.073 4.413 4.340 -0.000 0.000 0.214 55 R C 1.515 177.759 176.300 -0.093 0.000 1.091 55 R CA 1.183 57.261 56.100 -0.037 0.000 1.007 55 R CB -0.511 29.774 30.300 -0.026 0.000 0.912 55 R HN 0.113 nan 8.270 nan 0.000 0.450 56 D N 1.104 121.450 120.400 -0.090 0.000 2.154 56 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 56 D C 1.546 177.629 176.300 -0.363 0.000 1.003 56 D CA 1.934 55.813 54.000 -0.202 0.000 0.849 56 D CB -0.207 40.470 40.800 -0.205 0.000 0.942 56 D HN 0.084 nan 8.370 nan 0.000 0.446 57 F N 0.591 120.255 119.950 -0.477 0.000 2.102 57 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 57 F C 2.434 177.513 175.800 -1.202 0.000 1.105 57 F CA 0.980 58.423 58.000 -0.929 0.000 1.239 57 F CB -0.431 37.904 39.000 -1.108 0.000 0.991 57 F HN -0.195 nan 8.300 nan 0.000 0.474 58 R N 0.145 120.306 120.500 -0.565 0.000 2.196 58 R HA -0.291 4.049 4.340 -0.000 0.000 0.244 58 R C 2.318 178.550 176.300 -0.112 0.000 1.121 58 R CA 2.393 58.418 56.100 -0.125 0.000 0.930 58 R CB -0.593 29.703 30.300 -0.008 0.000 0.890 58 R HN 0.257 nan 8.270 nan 0.000 0.435 59 R N 0.408 120.799 120.500 -0.180 0.000 2.080 59 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 59 R C 2.500 178.703 176.300 -0.162 0.000 1.137 59 R CA 1.702 57.709 56.100 -0.155 0.000 0.943 59 R CB -0.681 29.521 30.300 -0.163 0.000 0.846 59 R HN 0.241 nan 8.270 nan 0.000 0.431 60 L N -0.251 120.800 121.223 -0.288 0.000 1.965 60 L HA -0.321 4.019 4.340 -0.000 0.000 0.226 60 L C 2.564 179.433 176.870 -0.003 0.000 1.083 60 L CA 1.737 56.439 54.840 -0.230 0.000 0.790 60 L CB -0.790 41.022 42.059 -0.411 0.000 0.898 60 L HN 0.333 nan 8.230 nan 0.000 0.439 61 W N 0.196 121.513 121.300 0.028 0.000 2.278 61 W HA -0.295 4.365 4.660 -0.000 0.000 0.336 61 W C 2.474 179.024 176.519 0.053 0.000 1.322 61 W CA 1.263 58.649 57.345 0.069 0.000 1.217 61 W CB -1.589 27.937 29.460 0.110 0.000 1.140 61 W HN 0.162 nan 8.180 nan 0.000 0.465 62 I N -0.135 120.588 120.570 0.253 0.000 2.229 62 I HA -0.351 3.819 4.170 -0.000 0.000 0.250 62 I C 2.252 178.357 176.117 -0.020 0.000 1.096 62 I CA 1.713 63.017 61.300 0.006 0.000 1.358 62 I CB -0.974 36.841 38.000 -0.308 0.000 1.047 62 I HN -0.218 nan 8.210 nan 0.000 0.422 63 V N 0.184 120.093 119.914 -0.008 0.000 2.307 63 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 63 V C 2.569 178.694 176.094 0.052 0.000 1.045 63 V CA 1.462 63.759 62.300 -0.004 0.000 1.024 63 V CB -0.780 31.022 31.823 -0.035 0.000 0.651 63 V HN 0.316 nan 8.190 nan 0.000 0.449 64 R N 0.190 120.745 120.500 0.090 0.000 2.171 64 R HA -0.221 4.119 4.340 -0.000 0.000 0.232 64 R C 2.139 178.494 176.300 0.091 0.000 1.116 64 R CA 2.167 58.324 56.100 0.094 0.000 0.901 64 R CB -1.361 29.041 30.300 0.170 0.000 0.850 64 R HN 0.413 nan 8.270 nan 0.000 0.431 65 I N 1.288 121.986 120.570 0.213 0.000 2.087 65 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 65 I C 2.319 178.614 176.117 0.296 0.000 1.054 65 I CA 1.812 63.315 61.300 0.338 0.000 1.311 65 I CB -0.666 37.713 38.000 0.631 0.000 1.024 65 I HN 0.366 nan 8.210 nan 0.000 0.402 66 N N -0.106 118.778 118.700 0.307 0.000 2.018 66 N HA -0.289 4.451 4.740 -0.000 0.000 0.196 66 N C 1.962 177.542 175.510 0.116 0.000 1.043 66 N CA 1.529 54.731 53.050 0.253 0.000 0.856 66 N CB -0.189 38.403 38.487 0.175 0.000 1.042 66 N HN 0.407 nan 8.380 nan 0.000 0.423 67 A N 0.612 123.464 122.820 0.053 0.000 1.903 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 67 A C 2.270 179.829 177.584 -0.042 0.000 1.191 67 A CA 2.287 54.327 52.037 0.005 0.000 0.638 67 A CB -1.192 17.799 19.000 -0.014 0.000 0.823 67 A HN 0.536 nan 8.150 nan 0.000 0.451 68 A N -0.970 121.776 122.820 -0.123 0.000 1.929 68 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 68 A C 2.405 179.809 177.584 -0.299 0.000 1.176 68 A CA 1.851 53.701 52.037 -0.312 0.000 0.628 68 A CB -1.177 17.419 19.000 -0.673 0.000 0.816 68 A HN 1.275 nan 8.150 nan 0.000 0.444 69 C N -1.997 117.237 119.300 -0.110 0.000 2.551 69 C HA 0.323 4.783 4.460 -0.000 0.000 0.277 69 C C 2.432 177.395 174.990 -0.046 0.000 1.349 69 C CA 0.539 59.499 59.018 -0.096 0.000 1.750 69 C CB -1.095 26.497 27.740 -0.247 0.000 2.058 69 C HN 0.584 nan 8.230 nan 0.000 0.518 70 R N 1.116 121.633 120.500 0.029 0.000 2.249 70 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 70 R C 2.379 178.712 176.300 0.054 0.000 1.121 70 R CA 1.603 57.736 56.100 0.054 0.000 0.997 70 R CB -0.466 29.874 30.300 0.066 0.000 0.867 70 R HN 0.775 nan 8.270 nan 0.000 0.465 71 Q N -0.706 119.119 119.800 0.042 0.000 2.230 71 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 71 Q C 0.403 176.560 176.000 0.261 0.000 0.963 71 Q CA 1.208 57.077 55.803 0.110 0.000 0.866 71 Q CB 0.215 29.001 28.738 0.080 0.000 0.931 71 Q HN 0.658 nan 8.270 nan 0.000 0.452 72 H N -1.360 117.713 119.070 0.005 0.000 2.507 72 H HA 0.270 4.826 4.556 -0.000 0.000 0.294 72 H C -0.044 175.281 175.328 -0.005 0.000 1.064 72 H CA -0.258 55.789 56.048 -0.001 0.000 1.138 72 H CB 0.585 30.343 29.762 -0.007 0.000 1.515 72 H HN 0.363 nan 8.280 nan 0.000 0.547 73 G N 2.455 111.326 108.800 0.119 0.000 2.502 73 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.273 73 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.273 73 G C -0.674 174.263 174.900 0.062 0.000 1.021 73 G CA 0.283 45.427 45.100 0.073 0.000 1.333 73 G HN 0.373 nan 8.290 nan 0.000 0.508 74 L N -2.161 119.099 121.223 0.061 0.000 3.028 74 L HA 0.501 4.841 4.340 -0.000 0.000 0.244 74 L C -0.463 176.466 176.870 0.098 0.000 0.986 74 L CA -2.028 52.853 54.840 0.069 0.000 1.031 74 L CB -0.511 41.587 42.059 0.066 0.000 1.502 74 L HN 0.194 nan 8.230 nan 0.000 0.414 75 N N 0.790 119.559 118.700 0.116 0.000 2.345 75 N HA -0.025 4.715 4.740 -0.000 0.000 0.243 75 N C 0.832 176.483 175.510 0.235 0.000 1.246 75 N CA 0.493 53.641 53.050 0.163 0.000 0.863 75 N CB 0.552 39.124 38.487 0.142 0.000 1.096 75 N HN 0.940 nan 8.380 nan 0.000 0.446 76 Y N 2.335 122.739 120.300 0.173 0.000 2.151 76 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 76 Y C 2.348 178.368 175.900 0.200 0.000 1.166 76 Y CA 2.427 60.671 58.100 0.239 0.000 1.163 76 Y CB -0.244 38.321 38.460 0.176 0.000 0.974 76 Y HN 0.660 nan 8.280 nan 0.000 0.511 77 S N -0.924 114.913 115.700 0.229 0.000 2.356 77 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 77 S C 1.874 176.494 174.600 0.033 0.000 1.032 77 S CA 1.691 59.956 58.200 0.107 0.000 1.005 77 S CB -1.389 61.911 63.200 0.166 0.000 0.867 77 S HN 0.589 nan 8.310 nan 0.000 0.449 78 T N 2.138 116.746 114.554 0.090 0.000 2.595 78 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 78 T C 1.353 176.132 174.700 0.132 0.000 1.058 78 T CA 1.423 63.591 62.100 0.114 0.000 1.166 78 T CB -1.092 67.844 68.868 0.114 0.000 0.863 78 T HN 0.451 nan 8.240 nan 0.000 0.415 79 F N 1.708 121.617 119.950 -0.068 0.000 2.048 79 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 79 F C 2.154 177.837 175.800 -0.196 0.000 1.109 79 F CA 1.241 59.161 58.000 -0.133 0.000 1.214 79 F CB -0.179 38.739 39.000 -0.137 0.000 0.963 79 F HN 0.008 nan 8.300 nan 0.000 0.491 80 I N 0.297 120.574 120.570 -0.489 0.000 2.208 80 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 80 I C 2.326 178.272 176.117 -0.286 0.000 1.097 80 I CA 1.977 62.915 61.300 -0.603 0.000 1.363 80 I CB -1.854 35.739 38.000 -0.677 0.000 1.051 80 I HN 0.359 nan 8.210 nan 0.000 0.413 81 H N 0.840 119.787 119.070 -0.205 0.000 2.357 81 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 81 H C 2.250 177.517 175.328 -0.101 0.000 1.082 81 H CA 1.798 57.776 56.048 -0.117 0.000 1.342 81 H CB -0.508 29.219 29.762 -0.059 0.000 1.389 81 H HN 0.248 nan 8.280 nan 0.000 0.511 82 G N 0.892 109.616 108.800 -0.127 0.000 2.491 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 82 G C 1.561 176.340 174.900 -0.202 0.000 1.180 82 G CA 1.100 46.115 45.100 -0.142 0.000 0.774 82 G HN 0.332 nan 8.290 nan 0.000 0.562 83 L N 1.265 122.341 121.223 -0.245 0.000 1.971 83 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 83 L C 2.758 179.490 176.870 -0.230 0.000 1.072 83 L CA 2.400 57.079 54.840 -0.269 0.000 0.758 83 L CB -1.069 40.727 42.059 -0.439 0.000 0.889 83 L HN 0.374 nan 8.230 nan 0.000 0.433 84 K N 0.200 120.453 120.400 -0.244 0.000 2.034 84 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 84 K C 2.165 178.643 176.600 -0.203 0.000 1.051 84 K CA 2.123 58.294 56.287 -0.192 0.000 0.931 84 K CB -0.395 32.012 32.500 -0.155 0.000 0.715 84 K HN 0.043 nan 8.250 nan 0.000 0.446 85 K N -0.351 119.863 120.400 -0.309 0.000 2.097 85 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 85 K C 1.834 178.335 176.600 -0.165 0.000 1.049 85 K CA 1.347 57.469 56.287 -0.275 0.000 0.933 85 K CB -0.446 31.806 32.500 -0.414 0.000 0.717 85 K HN 0.331 nan 8.250 nan 0.000 0.442 86 A N -0.202 122.526 122.820 -0.154 0.000 2.016 86 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 86 A C 0.770 178.300 177.584 -0.090 0.000 1.162 86 A CA 0.796 52.770 52.037 -0.105 0.000 0.662 86 A CB -0.584 18.360 19.000 -0.094 0.000 0.812 86 A HN 0.400 nan 8.150 nan 0.000 0.450 87 G N -0.161 108.577 108.800 -0.104 0.000 3.421 87 G HA2 0.196 4.156 3.960 -0.000 0.000 0.656 87 G HA3 0.196 4.156 3.960 -0.000 0.000 0.656 87 G C -0.601 174.249 174.900 -0.084 0.000 1.007 87 G CA -0.060 44.989 45.100 -0.084 0.000 0.811 87 G HN 1.490 nan 8.290 nan 0.000 0.433 88 I N -1.206 119.307 120.570 -0.094 0.000 2.816 88 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 88 I C 0.494 176.556 176.117 -0.092 0.000 1.662 88 I CA -1.585 59.659 61.300 -0.093 0.000 0.785 88 I CB 0.398 38.327 38.000 -0.118 0.000 1.738 88 I HN 0.304 nan 8.210 nan 0.000 0.561 89 E N 1.174 121.332 120.200 -0.070 0.000 2.324 89 E HA -0.134 4.216 4.350 -0.000 0.000 0.205 89 E C 1.191 177.752 176.600 -0.066 0.000 1.031 89 E CA 1.162 57.526 56.400 -0.060 0.000 0.836 89 E CB -0.042 29.632 29.700 -0.044 0.000 0.742 89 E HN 0.625 nan 8.360 nan 0.000 0.491 90 V N 0.343 120.215 119.914 -0.070 0.000 4.198 90 V HA -0.241 3.879 4.120 -0.000 0.000 0.293 90 V C 1.677 177.720 176.094 -0.084 0.000 0.997 90 V CA 0.661 62.919 62.300 -0.069 0.000 1.053 90 V CB -0.227 31.557 31.823 -0.064 0.000 1.179 90 V HN 0.330 nan 8.190 nan 0.000 0.459 91 D N -0.169 120.187 120.400 -0.073 0.000 4.578 91 D HA -0.338 4.302 4.640 -0.000 0.000 0.244 91 D C 0.997 177.235 176.300 -0.104 0.000 0.702 91 D CA 2.485 56.442 54.000 -0.071 0.000 1.778 91 D CB -0.501 40.243 40.800 -0.093 0.000 1.050 91 D HN 1.009 nan 8.370 nan 0.000 0.397 92 R N 0.030 120.471 120.500 -0.099 0.000 1.756 92 R HA -0.255 4.085 4.340 -0.000 0.000 0.379 92 R C 0.744 176.946 176.300 -0.165 0.000 1.251 92 R CA 1.165 57.200 56.100 -0.109 0.000 1.119 92 R CB -0.297 29.922 30.300 -0.136 0.000 3.262 92 R HN 0.320 nan 8.270 nan 0.000 0.487 93 K N 2.732 123.101 120.400 -0.051 0.000 2.184 93 K HA -0.321 3.999 4.320 -0.000 0.000 0.210 93 K C 1.586 177.932 176.600 -0.424 0.000 1.048 93 K CA 2.253 58.553 56.287 0.021 0.000 0.931 93 K CB -0.388 32.306 32.500 0.324 0.000 0.718 93 K HN 0.620 nan 8.250 nan 0.000 0.465 94 N N 0.870 118.908 118.700 -1.104 0.000 2.023 94 N HA -0.198 4.542 4.740 -0.000 0.000 0.200 94 N C 1.090 176.088 175.510 -0.854 0.000 1.048 94 N CA 1.788 53.684 53.050 -1.922 0.000 0.872 94 N CB -0.366 37.291 38.487 -1.383 0.000 1.070 94 N HN 0.230 nan 8.380 nan 0.000 0.441 95 L N 0.221 121.181 121.223 -0.438 0.000 2.675 95 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 95 L C 0.726 177.551 176.870 -0.075 0.000 1.151 95 L CA 0.033 54.747 54.840 -0.210 0.000 0.905 95 L CB -0.369 41.609 42.059 -0.135 0.000 1.057 95 L HN 0.151 nan 8.230 nan 0.000 0.435 96 A N 0.486 123.281 122.820 -0.041 0.000 3.118 96 A HA 0.060 4.380 4.320 -0.000 0.000 0.256 96 A C 1.111 178.722 177.584 0.045 0.000 1.667 96 A CA -0.139 51.984 52.037 0.143 0.000 1.338 96 A CB -0.563 18.647 19.000 0.350 0.000 1.127 96 A HN 0.432 nan 8.150 nan 0.000 0.634 97 D N 0.120 120.517 120.400 -0.005 0.000 2.366 97 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 97 D C 1.391 177.703 176.300 0.020 0.000 1.022 97 D CA 0.042 54.047 54.000 0.009 0.000 0.868 97 D CB -0.342 40.462 40.800 0.006 0.000 0.953 97 D HN 0.465 nan 8.370 nan 0.000 0.514 98 L N 0.852 122.113 121.223 0.063 0.000 2.089 98 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 98 L C 2.740 179.659 176.870 0.083 0.000 1.079 98 L CA 1.477 56.385 54.840 0.114 0.000 0.758 98 L CB -0.586 41.596 42.059 0.205 0.000 0.891 98 L HN 0.088 nan 8.230 nan 0.000 0.433 99 A N -0.726 122.074 122.820 -0.032 0.000 1.986 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 99 A C 2.221 179.637 177.584 -0.280 0.000 1.171 99 A CA 2.237 53.957 52.037 -0.529 0.000 0.640 99 A CB -0.509 18.107 19.000 -0.639 0.000 0.811 99 A HN 0.266 nan 8.150 nan 0.000 0.451 100 V N -0.705 119.140 119.914 -0.115 0.000 2.502 100 V HA 0.049 4.169 4.120 -0.000 0.000 0.234 100 V C 1.125 177.205 176.094 -0.024 0.000 1.072 100 V CA 0.507 62.768 62.300 -0.065 0.000 1.094 100 V CB -0.456 31.349 31.823 -0.030 0.000 0.761 100 V HN 0.459 nan 8.190 nan 0.000 0.489 101 R N 1.733 122.232 120.500 -0.001 0.000 2.641 101 R HA 0.168 4.508 4.340 -0.000 0.000 0.269 101 R C -0.042 176.274 176.300 0.026 0.000 1.074 101 R CA -0.028 56.080 56.100 0.013 0.000 1.133 101 R CB 0.013 30.324 30.300 0.018 0.000 1.029 101 R HN 0.546 nan 8.270 nan 0.000 0.488 102 E N 0.142 120.361 120.200 0.031 0.000 2.272 102 E HA -0.173 4.177 4.350 -0.000 0.000 0.160 102 E C -1.943 174.703 176.600 0.077 0.000 1.627 102 E CA 0.074 56.503 56.400 0.048 0.000 0.641 102 E CB -1.034 28.696 29.700 0.050 0.000 1.060 102 E HN 0.496 nan 8.360 nan 0.000 0.324 103 P HA -0.204 nan 4.420 nan 0.000 0.218 103 P C 1.397 178.801 177.300 0.173 0.000 1.148 103 P CA 1.410 64.577 63.100 0.112 0.000 0.822 103 P CB 0.216 31.964 31.700 0.081 0.000 0.784 104 Q N -0.261 119.609 119.800 0.116 0.000 2.077 104 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 104 Q C 2.252 178.319 176.000 0.111 0.000 0.989 104 Q CA 1.381 57.246 55.803 0.102 0.000 0.853 104 Q CB -1.912 26.863 28.738 0.061 0.000 0.907 104 Q HN 0.074 nan 8.270 nan 0.000 0.418 105 V N 0.588 120.565 119.914 0.104 0.000 2.220 105 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 105 V C 1.901 178.069 176.094 0.123 0.000 1.056 105 V CA 2.216 64.572 62.300 0.094 0.000 1.016 105 V CB -0.803 31.075 31.823 0.090 0.000 0.639 105 V HN 0.328 nan 8.190 nan 0.000 0.446 106 F N 1.088 121.054 119.950 0.026 0.000 2.063 106 F HA -0.299 4.228 4.527 0.000 0.000 0.298 106 F C 2.340 178.134 175.800 -0.010 0.000 1.109 106 F CA 2.002 60.004 58.000 0.003 0.000 1.212 106 F CB -0.661 38.313 39.000 -0.043 0.000 0.973 106 F HN 0.092 nan 8.300 nan 0.000 0.480 107 A N 0.055 123.052 122.820 0.296 0.000 1.903 107 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 107 A C 2.096 179.737 177.584 0.095 0.000 1.191 107 A CA 2.286 54.511 52.037 0.313 0.000 0.638 107 A CB -1.068 18.112 19.000 0.300 0.000 0.823 107 A HN 0.628 nan 8.150 nan 0.000 0.451 108 E N -0.297 119.933 120.200 0.050 0.000 2.051 108 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 108 E C 2.040 178.620 176.600 -0.033 0.000 0.991 108 E CA 1.152 57.558 56.400 0.010 0.000 0.799 108 E CB -0.376 29.332 29.700 0.014 0.000 0.748 108 E HN 0.634 nan 8.360 nan 0.000 0.449 109 L N 0.912 122.087 121.223 -0.080 0.000 2.043 109 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 109 L C 2.566 179.378 176.870 -0.096 0.000 1.075 109 L CA 0.990 55.769 54.840 -0.102 0.000 0.752 109 L CB -0.619 41.335 42.059 -0.174 0.000 0.891 109 L HN 0.073 nan 8.230 nan 0.000 0.432 110 V N -0.507 119.234 119.914 -0.289 0.000 2.233 110 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 110 V C 2.556 178.617 176.094 -0.055 0.000 1.050 110 V CA 1.830 63.967 62.300 -0.272 0.000 1.010 110 V CB -0.551 31.105 31.823 -0.278 0.000 0.637 110 V HN 0.429 nan 8.190 nan 0.000 0.444 111 E N 0.152 120.340 120.200 -0.020 0.000 2.049 111 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 111 E C 2.375 178.975 176.600 0.000 0.000 1.007 111 E CA 1.235 57.636 56.400 0.000 0.000 0.809 111 E CB -0.529 29.173 29.700 0.004 0.000 0.749 111 E HN 0.425 nan 8.360 nan 0.000 0.450 112 R N 0.418 120.914 120.500 -0.006 0.000 2.113 112 R HA -0.147 4.193 4.340 -0.000 0.000 0.244 112 R C 2.260 178.559 176.300 -0.002 0.000 1.142 112 R CA 1.480 57.575 56.100 -0.010 0.000 0.953 112 R CB -1.159 29.129 30.300 -0.019 0.000 0.860 112 R HN 0.253 nan 8.270 nan 0.000 0.438 113 A N 2.395 125.235 122.820 0.035 0.000 1.865 113 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 113 A C 1.983 179.591 177.584 0.040 0.000 1.191 113 A CA 2.093 54.168 52.037 0.064 0.000 0.623 113 A CB -0.392 18.774 19.000 0.276 0.000 0.826 113 A HN 0.462 nan 8.150 nan 0.000 0.444 114 K N -0.377 120.048 120.400 0.042 0.000 2.459 114 K HA 0.321 4.641 4.320 -0.000 0.000 0.193 114 K C 1.871 178.481 176.600 0.017 0.000 1.030 114 K CA 0.837 57.145 56.287 0.035 0.000 1.026 114 K CB -0.281 32.240 32.500 0.034 0.000 0.809 114 K HN 0.303 nan 8.250 nan 0.000 0.504 115 A N 2.591 125.415 122.820 0.006 0.000 1.835 115 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 115 A C 2.468 180.047 177.584 -0.009 0.000 1.199 115 A CA 1.767 53.802 52.037 -0.003 0.000 0.615 115 A CB -0.916 18.079 19.000 -0.009 0.000 0.838 115 A HN 0.410 nan 8.150 nan 0.000 0.444 116 A N -2.033 120.773 122.820 -0.024 0.000 2.259 116 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 116 A C 0.939 178.509 177.584 -0.024 0.000 1.178 116 A CA 0.912 52.926 52.037 -0.038 0.000 0.734 116 A CB -0.120 18.834 19.000 -0.077 0.000 0.774 116 A HN 0.370 nan 8.150 nan 0.000 0.481 117 Q N -0.110 119.691 119.800 0.002 0.000 2.965 117 Q HA 0.482 4.822 4.340 -0.000 0.000 0.288 117 Q C -0.115 175.902 176.000 0.029 0.000 0.974 117 Q CA 0.300 56.122 55.803 0.032 0.000 0.849 117 Q CB 0.701 29.478 28.738 0.066 0.000 1.280 117 Q HN 0.467 nan 8.270 nan 0.000 0.441 118 G N 0.000 108.812 108.800 0.020 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.110 45.100 0.017 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925