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 2wh4_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 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.640 122.140 120.500 -0.000 0.000 2.215 3 R HA 0.680 5.020 4.340 -0.000 0.000 0.336 3 R C -0.173 176.127 176.300 -0.000 0.000 0.996 3 R CA -0.279 55.821 56.100 -0.000 0.000 0.847 3 R CB 0.745 31.045 30.300 0.000 0.000 1.127 3 R HN 0.592 nan 8.270 nan 0.000 0.465 4 A N 6.472 129.292 122.820 -0.001 0.000 2.923 4 A HA 0.140 4.460 4.320 -0.000 0.000 0.306 4 A C 0.080 177.664 177.584 -0.001 0.000 1.542 4 A CA -0.622 51.414 52.037 -0.001 0.000 1.225 4 A CB -0.274 18.725 19.000 -0.002 0.000 1.147 4 A HN 0.822 nan 8.150 nan 0.000 0.542 5 K N 0.608 121.009 120.400 0.000 0.000 2.230 5 K HA 0.221 4.541 4.320 -0.000 0.000 0.253 5 K C 0.676 177.276 176.600 0.001 0.000 1.008 5 K CA 0.175 56.462 56.287 0.001 0.000 0.910 5 K CB 0.133 32.635 32.500 0.002 0.000 0.994 5 K HN 0.203 nan 8.250 nan 0.000 0.495 6 T N 0.958 115.513 114.554 0.002 0.000 2.580 6 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 6 T C 1.251 175.952 174.700 0.001 0.000 1.063 6 T CA 1.794 63.895 62.100 0.002 0.000 1.170 6 T CB -0.994 67.877 68.868 0.006 0.000 0.863 6 T HN 0.989 nan 8.240 nan 0.000 0.418 7 G N 0.362 109.165 108.800 0.004 0.000 2.556 7 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.283 7 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.283 7 G C 1.007 175.910 174.900 0.005 0.000 1.177 7 G CA 0.271 45.373 45.100 0.004 0.000 0.978 7 G HN 0.419 nan 8.290 nan 0.000 0.554 8 V N 0.938 120.854 119.914 0.003 0.000 2.220 8 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 8 V C 3.043 179.137 176.094 -0.000 0.000 1.049 8 V CA 3.023 65.325 62.300 0.003 0.000 1.003 8 V CB -1.053 30.770 31.823 0.000 0.000 0.634 8 V HN 1.037 nan 8.190 nan 0.000 0.444 9 V N -0.060 119.850 119.914 -0.007 0.000 2.355 9 V HA -0.526 3.594 4.120 -0.000 0.000 0.240 9 V C 2.403 178.479 176.094 -0.030 0.000 1.018 9 V CA 3.126 65.415 62.300 -0.018 0.000 1.109 9 V CB -1.137 30.673 31.823 -0.021 0.000 0.832 9 V HN 0.578 nan 8.190 nan 0.000 0.495 10 R N -0.260 120.219 120.500 -0.035 0.000 2.113 10 R HA -0.280 4.060 4.340 -0.000 0.000 0.244 10 R C 2.566 178.846 176.300 -0.032 0.000 1.142 10 R CA 2.542 58.601 56.100 -0.068 0.000 0.953 10 R CB -0.415 29.869 30.300 -0.026 0.000 0.860 10 R HN 0.625 nan 8.270 nan 0.000 0.438 11 R N 0.435 120.964 120.500 0.047 0.000 2.096 11 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 11 R C 2.288 178.628 176.300 0.066 0.000 1.139 11 R CA 1.986 58.143 56.100 0.096 0.000 0.952 11 R CB -0.192 30.142 30.300 0.058 0.000 0.854 11 R HN 0.277 nan 8.270 nan 0.000 0.436 12 R N 0.330 120.840 120.500 0.017 0.000 2.080 12 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 12 R C 2.327 178.619 176.300 -0.014 0.000 1.137 12 R CA 1.711 57.812 56.100 0.003 0.000 0.943 12 R CB -0.266 30.029 30.300 -0.008 0.000 0.846 12 R HN 0.155 nan 8.270 nan 0.000 0.431 13 K N 0.183 120.544 120.400 -0.066 0.000 2.160 13 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 13 K C 1.908 178.446 176.600 -0.104 0.000 1.047 13 K CA 1.663 57.883 56.287 -0.113 0.000 0.930 13 K CB -0.477 31.905 32.500 -0.198 0.000 0.720 13 K HN 0.536 nan 8.250 nan 0.000 0.450 14 H N 0.526 119.590 119.070 -0.011 0.000 2.333 14 H HA 0.048 4.604 4.556 -0.000 0.000 0.302 14 H C 2.112 177.427 175.328 -0.021 0.000 1.075 14 H CA 1.087 57.125 56.048 -0.016 0.000 1.348 14 H CB 0.248 30.003 29.762 -0.013 0.000 1.393 14 H HN 0.114 nan 8.280 nan 0.000 0.509 15 K N 0.975 121.440 120.400 0.108 0.000 2.103 15 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 15 K C 1.959 178.571 176.600 0.020 0.000 1.048 15 K CA 1.150 57.464 56.287 0.045 0.000 0.930 15 K CB -0.026 32.489 32.500 0.025 0.000 0.716 15 K HN 0.278 nan 8.250 nan 0.000 0.444 16 K N 0.596 121.005 120.400 0.014 0.000 2.015 16 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 16 K C 2.130 178.726 176.600 -0.007 0.000 1.052 16 K CA 1.619 57.905 56.287 -0.002 0.000 0.937 16 K CB -0.265 32.230 32.500 -0.008 0.000 0.719 16 K HN 0.072 nan 8.250 nan 0.000 0.446 17 I N 1.425 121.996 120.570 0.002 0.000 2.090 17 I HA -0.259 3.911 4.170 -0.000 0.000 0.236 17 I C 2.468 178.570 176.117 -0.026 0.000 1.064 17 I CA 1.466 62.760 61.300 -0.010 0.000 1.324 17 I CB -1.408 36.594 38.000 0.005 0.000 1.044 17 I HN 0.194 nan 8.210 nan 0.000 0.399 18 L N 0.384 121.601 121.223 -0.010 0.000 2.197 18 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 18 L C 2.496 179.326 176.870 -0.067 0.000 1.095 18 L CA 1.471 56.289 54.840 -0.036 0.000 0.764 18 L CB -0.587 41.460 42.059 -0.020 0.000 0.897 18 L HN 0.306 nan 8.230 nan 0.000 0.436 19 K N -0.841 119.528 120.400 -0.052 0.000 2.288 19 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 19 K C 1.753 178.299 176.600 -0.089 0.000 1.048 19 K CA 0.624 56.874 56.287 -0.060 0.000 0.956 19 K CB 0.117 32.595 32.500 -0.037 0.000 0.746 19 K HN 0.145 nan 8.250 nan 0.000 0.461 20 L N -0.133 121.034 121.223 -0.094 0.000 2.249 20 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 20 L C 2.062 178.775 176.870 -0.262 0.000 1.090 20 L CA 1.077 55.846 54.840 -0.118 0.000 0.802 20 L CB -0.993 41.030 42.059 -0.059 0.000 0.947 20 L HN 0.013 nan 8.230 nan 0.000 0.453 21 A N -1.058 121.598 122.820 -0.274 0.000 2.239 21 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 21 A C 1.061 178.215 177.584 -0.717 0.000 1.171 21 A CA 0.168 51.895 52.037 -0.517 0.000 0.768 21 A CB -0.492 18.428 19.000 -0.133 0.000 0.790 21 A HN 0.087 nan 8.150 nan 0.000 0.478 22 K N -0.181 119.961 120.400 -0.430 0.000 2.530 22 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 22 K C 1.337 177.736 176.600 -0.334 0.000 1.004 22 K CA 1.209 57.320 56.287 -0.293 0.000 1.071 22 K CB 0.036 32.431 32.500 -0.175 0.000 0.876 22 K HN 0.759 nan 8.250 nan 0.000 0.487 23 G N 2.926 111.632 108.800 -0.156 0.000 2.284 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.230 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.230 23 G C 0.426 175.428 174.900 0.169 0.000 1.021 23 G CA -0.069 45.022 45.100 -0.016 0.000 0.619 23 G HN 0.617 nan 8.290 nan 0.000 0.510 24 Y N -0.351 119.985 120.300 0.061 0.000 2.554 24 Y HA 0.081 4.631 4.550 -0.000 0.000 0.353 24 Y C 1.895 177.887 175.900 0.153 0.000 1.269 24 Y CA -0.371 57.794 58.100 0.108 0.000 1.494 24 Y CB 0.317 38.826 38.460 0.081 0.000 1.365 24 Y HN 0.363 nan 8.280 nan 0.000 0.664 25 W N 1.103 122.500 121.300 0.161 0.000 1.813 25 W HA -0.077 4.583 4.660 -0.000 0.000 0.283 25 W C 1.241 177.798 176.519 0.063 0.000 0.901 25 W CA 1.497 58.890 57.345 0.081 0.000 1.032 25 W CB -0.769 28.715 29.460 0.040 0.000 1.137 25 W HN 0.658 nan 8.180 nan 0.000 0.494 26 G N 0.482 109.356 108.800 0.124 0.000 3.224 26 G HA2 0.000 3.960 3.960 -0.000 0.000 0.161 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.161 26 G C 0.890 175.799 174.900 0.016 0.000 1.872 26 G CA 0.246 45.305 45.100 -0.069 0.000 1.012 26 G HN 0.299 nan 8.290 nan 0.000 0.504 27 L N 0.491 121.745 121.223 0.051 0.000 2.633 27 L HA 0.100 4.440 4.340 -0.000 0.000 0.235 27 L C 2.682 179.594 176.870 0.070 0.000 1.163 27 L CA 0.263 55.124 54.840 0.034 0.000 0.859 27 L CB -0.522 41.553 42.059 0.027 0.000 0.973 27 L HN 0.340 nan 8.230 nan 0.000 0.451 28 R N 0.591 121.167 120.500 0.127 0.000 2.241 28 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 28 R C 1.867 178.302 176.300 0.227 0.000 1.101 28 R CA 1.454 57.656 56.100 0.169 0.000 0.995 28 R CB 0.043 30.465 30.300 0.203 0.000 0.870 28 R HN 0.486 nan 8.270 nan 0.000 0.463 29 S N -1.552 114.235 115.700 0.145 0.000 2.787 29 S HA 0.196 4.666 4.470 -0.000 0.000 0.255 29 S C 0.970 175.572 174.600 0.003 0.000 1.051 29 S CA -0.658 57.588 58.200 0.076 0.000 1.124 29 S CB 0.593 63.821 63.200 0.047 0.000 1.104 29 S HN -0.020 nan 8.310 nan 0.000 0.623 30 K N 1.504 121.904 120.400 0.001 0.000 2.367 30 K HA 0.321 4.641 4.320 -0.000 0.000 0.198 30 K C 0.718 177.298 176.600 -0.034 0.000 1.132 30 K CA 0.293 56.564 56.287 -0.027 0.000 0.941 30 K CB -0.535 31.944 32.500 -0.035 0.000 1.052 30 K HN 0.319 nan 8.250 nan 0.000 0.507 31 S N 1.062 116.750 115.700 -0.021 0.000 2.455 31 S HA 0.299 4.769 4.470 -0.000 0.000 0.278 31 S C 0.976 175.546 174.600 -0.050 0.000 1.216 31 S CA -0.393 57.784 58.200 -0.038 0.000 1.055 31 S CB -0.589 62.601 63.200 -0.016 0.000 0.939 31 S HN 0.267 nan 8.310 nan 0.000 0.494 32 F N 5.495 125.378 119.950 -0.112 0.000 2.706 32 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 32 F C 1.714 177.480 175.800 -0.055 0.000 1.228 32 F CA 1.042 58.956 58.000 -0.142 0.000 1.474 32 F CB -1.321 37.398 39.000 -0.468 0.000 1.120 32 F HN 0.988 nan 8.300 nan 0.000 0.605 33 R N -2.338 118.141 120.500 -0.035 0.000 2.773 33 R HA 0.119 4.459 4.340 -0.000 0.000 0.196 33 R C 1.551 177.844 176.300 -0.012 0.000 0.938 33 R CA 0.062 56.160 56.100 -0.004 0.000 1.265 33 R CB -0.480 29.829 30.300 0.016 0.000 1.668 33 R HN 0.190 nan 8.270 nan 0.000 0.583 34 K N 1.711 122.110 120.400 -0.002 0.000 2.097 34 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 34 K C 2.076 178.681 176.600 0.008 0.000 1.049 34 K CA 1.580 57.874 56.287 0.012 0.000 0.933 34 K CB -0.151 32.368 32.500 0.031 0.000 0.717 34 K HN 0.296 nan 8.250 nan 0.000 0.442 35 A N 1.811 124.642 122.820 0.019 0.000 1.865 35 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 35 A C 2.284 179.842 177.584 -0.044 0.000 1.191 35 A CA 1.911 53.977 52.037 0.050 0.000 0.623 35 A CB -0.631 18.387 19.000 0.030 0.000 0.826 35 A HN 0.315 nan 8.150 nan 0.000 0.444 36 R N -0.115 120.312 120.500 -0.122 0.000 2.112 36 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 36 R C 2.106 178.024 176.300 -0.636 0.000 1.137 36 R CA 2.230 58.124 56.100 -0.344 0.000 0.944 36 R CB -0.456 29.682 30.300 -0.270 0.000 0.857 36 R HN 0.714 nan 8.270 nan 0.000 0.435 37 E N -0.759 119.233 120.200 -0.347 0.000 2.049 37 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 37 E C 1.991 178.494 176.600 -0.162 0.000 1.007 37 E CA 2.224 58.515 56.400 -0.182 0.000 0.809 37 E CB -0.203 29.500 29.700 0.004 0.000 0.749 37 E HN 0.443 nan 8.360 nan 0.000 0.450 38 T N 1.522 116.002 114.554 -0.122 0.000 2.699 38 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 38 T C 1.890 176.519 174.700 -0.118 0.000 1.036 38 T CA 0.959 62.981 62.100 -0.129 0.000 1.147 38 T CB -0.221 68.545 68.868 -0.170 0.000 0.862 38 T HN 0.108 nan 8.240 nan 0.000 0.446 39 L N -0.401 120.756 121.223 -0.111 0.000 2.131 39 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 39 L C 2.241 179.082 176.870 -0.047 0.000 1.092 39 L CA 1.222 56.025 54.840 -0.062 0.000 0.759 39 L CB -0.657 41.339 42.059 -0.106 0.000 0.903 39 L HN 0.304 nan 8.230 nan 0.000 0.435 40 F N 0.080 120.002 119.950 -0.047 0.000 2.046 40 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 40 F C 2.742 178.436 175.800 -0.178 0.000 1.123 40 F CA 0.790 58.736 58.000 -0.091 0.000 1.199 40 F CB -0.455 38.493 39.000 -0.086 0.000 0.972 40 F HN 0.066 nan 8.300 nan 0.000 0.474 41 A N 0.379 123.165 122.820 -0.057 0.000 1.865 41 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 41 A C 2.347 179.627 177.584 -0.506 0.000 1.191 41 A CA 2.012 53.775 52.037 -0.458 0.000 0.623 41 A CB -1.450 17.226 19.000 -0.539 0.000 0.826 41 A HN 0.379 nan 8.150 nan 0.000 0.444 42 A N -0.569 122.126 122.820 -0.208 0.000 1.915 42 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 42 A C 2.506 180.111 177.584 0.036 0.000 1.198 42 A CA 2.561 54.600 52.037 0.002 0.000 0.647 42 A CB -1.669 17.382 19.000 0.085 0.000 0.825 42 A HN 0.928 nan 8.150 nan 0.000 0.456 43 G N -0.265 108.549 108.800 0.023 0.000 2.514 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 43 G C 1.458 176.386 174.900 0.046 0.000 1.198 43 G CA 1.118 46.252 45.100 0.056 0.000 0.780 43 G HN 0.570 nan 8.290 nan 0.000 0.565 44 N N -0.056 118.621 118.700 -0.038 0.000 2.120 44 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 44 N C 1.985 177.529 175.510 0.057 0.000 1.024 44 N CA 1.047 54.085 53.050 -0.020 0.000 0.852 44 N CB -0.507 37.911 38.487 -0.115 0.000 1.003 44 N HN 0.595 nan 8.380 nan 0.000 0.424 45 Y N 1.334 121.584 120.300 -0.083 0.000 2.053 45 Y HA -0.253 4.297 4.550 -0.000 0.000 0.277 45 Y C 2.617 178.378 175.900 -0.231 0.000 1.159 45 Y CA 0.825 58.748 58.100 -0.294 0.000 1.125 45 Y CB -0.217 38.177 38.460 -0.109 0.000 0.969 45 Y HN 0.086 nan 8.280 nan 0.000 0.492 46 A N -0.587 122.342 122.820 0.182 0.000 1.978 46 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 46 A C 1.928 179.588 177.584 0.128 0.000 1.170 46 A CA 1.682 53.817 52.037 0.164 0.000 0.636 46 A CB -1.209 17.884 19.000 0.154 0.000 0.810 46 A HN 0.681 nan 8.150 nan 0.000 0.448 47 Y N 0.362 120.671 120.300 0.015 0.000 2.133 47 Y HA 0.003 4.553 4.550 0.000 0.000 0.287 47 Y C 2.618 178.513 175.900 -0.008 0.000 1.134 47 Y CA 1.332 59.434 58.100 0.003 0.000 1.133 47 Y CB -0.556 37.900 38.460 -0.008 0.000 0.987 47 Y HN 0.286 nan 8.280 nan 0.000 0.502 48 A N -0.147 122.683 122.820 0.017 0.000 1.855 48 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 48 A C 1.917 179.461 177.584 -0.066 0.000 1.191 48 A CA 1.802 53.790 52.037 -0.081 0.000 0.613 48 A CB -1.194 17.788 19.000 -0.030 0.000 0.829 48 A HN 0.653 nan 8.150 nan 0.000 0.442 49 H N -0.630 118.428 119.070 -0.021 0.000 2.489 49 H HA -0.055 4.501 4.556 -0.000 0.000 0.295 49 H C 2.092 177.350 175.328 -0.116 0.000 1.082 49 H CA 1.406 57.413 56.048 -0.068 0.000 1.295 49 H CB -0.240 29.497 29.762 -0.040 0.000 1.380 49 H HN 0.513 nan 8.280 nan 0.000 0.548 50 R N 0.987 121.477 120.500 -0.017 0.000 2.055 50 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 50 R C 2.005 178.218 176.300 -0.145 0.000 1.143 50 R CA 0.956 57.003 56.100 -0.090 0.000 0.945 50 R CB 0.173 30.404 30.300 -0.114 0.000 0.841 50 R HN 0.183 nan 8.270 nan 0.000 0.429 51 K N 0.061 120.335 120.400 -0.210 0.000 2.281 51 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 51 K C 2.098 178.619 176.600 -0.132 0.000 1.046 51 K CA 0.733 56.905 56.287 -0.193 0.000 0.938 51 K CB -0.020 32.329 32.500 -0.253 0.000 0.737 51 K HN 0.131 nan 8.250 nan 0.000 0.458 52 R N 0.962 121.400 120.500 -0.103 0.000 2.056 52 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 52 R C 2.296 178.488 176.300 -0.179 0.000 1.149 52 R CA 1.015 57.059 56.100 -0.095 0.000 0.937 52 R CB -0.551 29.734 30.300 -0.025 0.000 0.835 52 R HN 0.190 nan 8.270 nan 0.000 0.430 53 R N 1.265 121.624 120.500 -0.236 0.000 2.159 53 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 53 R C 2.022 178.048 176.300 -0.456 0.000 1.144 53 R CA 2.145 57.992 56.100 -0.422 0.000 0.961 53 R CB -0.094 29.962 30.300 -0.406 0.000 0.877 53 R HN 0.093 nan 8.270 nan 0.000 0.444 54 K N 0.324 120.562 120.400 -0.270 0.000 2.077 54 K HA -0.237 4.083 4.320 -0.000 0.000 0.213 54 K C 1.977 178.462 176.600 -0.192 0.000 1.051 54 K CA 2.264 58.445 56.287 -0.177 0.000 0.929 54 K CB -0.415 32.031 32.500 -0.091 0.000 0.715 54 K HN 0.560 nan 8.250 nan 0.000 0.451 55 R N 0.483 120.875 120.500 -0.180 0.000 2.317 55 R HA 0.076 4.416 4.340 -0.000 0.000 0.208 55 R C 0.725 176.917 176.300 -0.181 0.000 0.914 55 R CA 0.518 56.528 56.100 -0.150 0.000 1.060 55 R CB 0.121 30.364 30.300 -0.094 0.000 1.015 55 R HN 0.037 nan 8.270 nan 0.000 0.498 56 D N 0.607 120.856 120.400 -0.252 0.000 2.289 56 D HA 0.008 4.648 4.640 -0.000 0.000 0.207 56 D C 1.360 177.618 176.300 -0.070 0.000 0.966 56 D CA 0.844 54.729 54.000 -0.192 0.000 0.868 56 D CB 0.059 40.702 40.800 -0.262 0.000 0.943 56 D HN 0.315 nan 8.370 nan 0.000 0.514 57 F N 0.685 120.328 119.950 -0.511 0.000 2.383 57 F HA 0.126 4.653 4.527 0.000 0.000 0.287 57 F C 2.446 177.510 175.800 -1.226 0.000 1.069 57 F CA -0.296 57.115 58.000 -0.981 0.000 1.402 57 F CB 0.250 38.560 39.000 -1.150 0.000 1.116 57 F HN -0.271 nan 8.300 nan 0.000 0.549 58 R N 0.562 120.716 120.500 -0.576 0.000 2.178 58 R HA -0.267 4.073 4.340 -0.000 0.000 0.257 58 R C 2.168 178.393 176.300 -0.125 0.000 1.163 58 R CA 1.887 57.866 56.100 -0.202 0.000 0.981 58 R CB -0.477 29.798 30.300 -0.041 0.000 0.878 58 R HN 0.307 nan 8.270 nan 0.000 0.454 59 R N 0.723 121.109 120.500 -0.191 0.000 2.052 59 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 59 R C 2.317 178.539 176.300 -0.129 0.000 1.165 59 R CA 0.948 56.972 56.100 -0.126 0.000 0.939 59 R CB -0.520 29.716 30.300 -0.108 0.000 0.834 59 R HN 0.178 nan 8.270 nan 0.000 0.435 60 L N 0.777 121.887 121.223 -0.189 0.000 2.085 60 L HA -0.275 4.065 4.340 -0.000 0.000 0.218 60 L C 1.851 178.688 176.870 -0.055 0.000 1.080 60 L CA 2.088 56.829 54.840 -0.166 0.000 0.776 60 L CB -1.028 40.869 42.059 -0.269 0.000 0.891 60 L HN 0.436 nan 8.230 nan 0.000 0.437 61 W N 0.195 121.471 121.300 -0.039 0.000 2.348 61 W HA -0.196 4.464 4.660 0.000 0.000 0.324 61 W C 2.678 179.189 176.519 -0.014 0.000 1.209 61 W CA 0.404 57.728 57.345 -0.034 0.000 1.275 61 W CB -1.389 28.072 29.460 0.002 0.000 1.175 61 W HN 0.078 nan 8.180 nan 0.000 0.461 62 I N 0.574 121.282 120.570 0.230 0.000 2.141 62 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 62 I C 2.187 178.295 176.117 -0.015 0.000 1.035 62 I CA 1.913 63.232 61.300 0.032 0.000 1.302 62 I CB -2.001 35.879 38.000 -0.199 0.000 1.006 62 I HN -0.131 nan 8.210 nan 0.000 0.413 63 V N 0.472 120.369 119.914 -0.028 0.000 2.231 63 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 63 V C 2.678 178.788 176.094 0.027 0.000 1.054 63 V CA 2.255 64.543 62.300 -0.020 0.000 1.015 63 V CB -0.864 30.941 31.823 -0.029 0.000 0.638 63 V HN 0.277 nan 8.190 nan 0.000 0.444 64 R N -0.123 120.401 120.500 0.039 0.000 2.097 64 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 64 R C 2.118 178.431 176.300 0.022 0.000 1.135 64 R CA 2.009 58.119 56.100 0.016 0.000 0.934 64 R CB -0.817 29.494 30.300 0.019 0.000 0.846 64 R HN 0.506 nan 8.270 nan 0.000 0.431 65 I N 0.370 120.999 120.570 0.098 0.000 2.044 65 I HA -0.441 3.729 4.170 -0.000 0.000 0.234 65 I C 2.124 178.422 176.117 0.302 0.000 1.031 65 I CA 2.045 63.467 61.300 0.204 0.000 1.305 65 I CB -0.757 37.500 38.000 0.428 0.000 1.026 65 I HN 0.325 nan 8.210 nan 0.000 0.392 66 N N 0.828 119.748 118.700 0.367 0.000 2.058 66 N HA -0.302 4.438 4.740 -0.000 0.000 0.200 66 N C 1.783 177.412 175.510 0.198 0.000 1.033 66 N CA 2.687 55.940 53.050 0.338 0.000 0.880 66 N CB -0.316 38.286 38.487 0.191 0.000 1.069 66 N HN 0.419 nan 8.380 nan 0.000 0.461 67 A N -0.012 122.872 122.820 0.106 0.000 1.903 67 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 67 A C 2.415 180.019 177.584 0.034 0.000 1.191 67 A CA 2.704 54.772 52.037 0.051 0.000 0.638 67 A CB -1.607 17.402 19.000 0.014 0.000 0.823 67 A HN 0.602 nan 8.150 nan 0.000 0.451 68 A N -0.624 122.200 122.820 0.007 0.000 1.877 68 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 68 A C 2.394 180.033 177.584 0.091 0.000 1.186 68 A CA 1.974 53.982 52.037 -0.048 0.000 0.620 68 A CB -1.414 17.408 19.000 -0.297 0.000 0.822 68 A HN 1.338 nan 8.150 nan 0.000 0.443 69 C N -1.771 117.694 119.300 0.274 0.000 2.618 69 C HA 0.375 4.835 4.460 -0.000 0.000 0.264 69 C C 2.335 177.362 174.990 0.062 0.000 1.334 69 C CA 0.379 59.482 59.018 0.142 0.000 1.731 69 C CB -1.434 26.292 27.740 -0.024 0.000 1.852 69 C HN 0.585 nan 8.230 nan 0.000 0.566 70 R N 1.610 122.167 120.500 0.094 0.000 2.193 70 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 70 R C 2.396 178.729 176.300 0.055 0.000 1.055 70 R CA 1.359 57.508 56.100 0.082 0.000 0.995 70 R CB -0.192 30.160 30.300 0.087 0.000 0.893 70 R HN 0.868 nan 8.270 nan 0.000 0.459 71 Q N -1.617 118.201 119.800 0.030 0.000 2.320 71 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 71 Q C -0.132 175.943 176.000 0.126 0.000 0.910 71 Q CA 0.664 56.489 55.803 0.037 0.000 0.946 71 Q CB 0.327 29.063 28.738 -0.003 0.000 1.062 71 Q HN 0.536 nan 8.270 nan 0.000 0.503 72 H N -0.861 118.205 119.070 -0.006 0.000 2.510 72 H HA 0.294 4.850 4.556 0.000 0.000 0.266 72 H C 0.531 175.816 175.328 -0.070 0.000 1.146 72 H CA -0.233 55.782 56.048 -0.056 0.000 0.993 72 H CB 1.181 30.866 29.762 -0.128 0.000 1.727 72 H HN 0.534 nan 8.280 nan 0.000 0.590 73 G N 1.050 109.896 108.800 0.077 0.000 4.391 73 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.210 73 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.210 73 G C 0.171 175.090 174.900 0.031 0.000 1.547 73 G CA 0.036 45.155 45.100 0.032 0.000 1.103 73 G HN 0.198 nan 8.290 nan 0.000 0.637 74 L N 1.690 122.924 121.223 0.017 0.000 2.543 74 L HA 0.823 5.163 4.340 -0.000 0.000 0.231 74 L C 0.388 177.302 176.870 0.073 0.000 1.194 74 L CA -0.608 54.254 54.840 0.037 0.000 0.823 74 L CB -0.319 41.757 42.059 0.027 0.000 1.374 74 L HN 0.846 nan 8.230 nan 0.000 0.507 75 N N -2.110 116.658 118.700 0.114 0.000 2.531 75 N HA 0.167 4.907 4.740 -0.000 0.000 0.290 75 N C 0.593 176.258 175.510 0.258 0.000 1.257 75 N CA -0.608 52.544 53.050 0.170 0.000 0.863 75 N CB -0.068 38.510 38.487 0.151 0.000 1.320 75 N HN 0.775 nan 8.380 nan 0.000 0.538 76 Y N 0.884 121.297 120.300 0.188 0.000 2.049 76 Y HA -0.237 4.313 4.550 0.000 0.000 0.277 76 Y C 2.191 178.208 175.900 0.195 0.000 1.143 76 Y CA 2.769 61.011 58.100 0.238 0.000 1.115 76 Y CB -0.648 37.914 38.460 0.170 0.000 0.975 76 Y HN 0.549 nan 8.280 nan 0.000 0.487 77 S N -0.154 115.734 115.700 0.312 0.000 2.390 77 S HA -0.328 4.142 4.470 -0.000 0.000 0.234 77 S C 1.868 176.512 174.600 0.073 0.000 1.063 77 S CA 2.230 60.532 58.200 0.170 0.000 1.108 77 S CB -1.050 62.254 63.200 0.173 0.000 0.975 77 S HN 0.654 nan 8.310 nan 0.000 0.442 78 T N 2.114 116.741 114.554 0.121 0.000 2.614 78 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 78 T C 1.307 176.097 174.700 0.149 0.000 1.055 78 T CA 1.418 63.604 62.100 0.143 0.000 1.162 78 T CB -0.814 68.131 68.868 0.127 0.000 0.863 78 T HN 0.454 nan 8.240 nan 0.000 0.414 79 F N 2.088 122.004 119.950 -0.058 0.000 2.041 79 F HA -0.308 4.219 4.527 -0.000 0.000 0.296 79 F C 2.151 177.862 175.800 -0.149 0.000 1.147 79 F CA 1.410 59.344 58.000 -0.109 0.000 1.214 79 F CB -0.256 38.678 39.000 -0.109 0.000 0.947 79 F HN 0.013 nan 8.300 nan 0.000 0.511 80 I N 0.441 120.683 120.570 -0.546 0.000 2.229 80 I HA -0.380 3.790 4.170 -0.000 0.000 0.250 80 I C 2.333 178.294 176.117 -0.260 0.000 1.096 80 I CA 2.263 63.177 61.300 -0.644 0.000 1.358 80 I CB -2.007 35.583 38.000 -0.683 0.000 1.047 80 I HN 0.471 nan 8.210 nan 0.000 0.422 81 H N 0.855 119.809 119.070 -0.193 0.000 2.307 81 H HA -0.026 4.530 4.556 -0.000 0.000 0.303 81 H C 2.264 177.557 175.328 -0.058 0.000 1.073 81 H CA 1.932 57.923 56.048 -0.096 0.000 1.338 81 H CB -0.666 29.068 29.762 -0.047 0.000 1.389 81 H HN 0.217 nan 8.280 nan 0.000 0.503 82 G N 0.887 109.539 108.800 -0.247 0.000 2.446 82 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 82 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 82 G C 1.749 176.549 174.900 -0.167 0.000 1.168 82 G CA 0.922 45.866 45.100 -0.260 0.000 0.771 82 G HN 0.421 nan 8.290 nan 0.000 0.551 83 L N 0.721 121.889 121.223 -0.092 0.000 1.978 83 L HA -0.083 4.257 4.340 -0.000 0.000 0.218 83 L C 2.721 179.515 176.870 -0.127 0.000 1.075 83 L CA 2.575 57.356 54.840 -0.098 0.000 0.767 83 L CB -0.620 41.258 42.059 -0.302 0.000 0.890 83 L HN 0.217 nan 8.230 nan 0.000 0.434 84 K N -0.291 120.019 120.400 -0.150 0.000 2.002 84 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 84 K C 2.187 178.732 176.600 -0.091 0.000 1.048 84 K CA 1.661 57.892 56.287 -0.093 0.000 0.930 84 K CB -0.390 32.090 32.500 -0.032 0.000 0.714 84 K HN 0.097 nan 8.250 nan 0.000 0.438 85 K N 0.528 120.817 120.400 -0.185 0.000 2.144 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 85 K C 1.529 178.065 176.600 -0.106 0.000 1.047 85 K CA 1.828 58.004 56.287 -0.184 0.000 0.927 85 K CB -0.787 31.467 32.500 -0.409 0.000 0.716 85 K HN 0.256 nan 8.250 nan 0.000 0.454 86 A N -0.914 121.841 122.820 -0.108 0.000 1.822 86 A HA 0.302 4.622 4.320 -0.000 0.000 0.214 86 A C 1.143 178.698 177.584 -0.047 0.000 1.245 86 A CA 1.296 53.293 52.037 -0.067 0.000 0.608 86 A CB -0.850 18.114 19.000 -0.059 0.000 0.896 86 A HN 0.666 nan 8.150 nan 0.000 0.457 87 G N -0.654 108.120 108.800 -0.044 0.000 2.525 87 G HA2 0.381 4.341 3.960 -0.000 0.000 0.234 87 G HA3 0.381 4.341 3.960 -0.000 0.000 0.234 87 G C -0.565 174.319 174.900 -0.026 0.000 3.352 87 G CA -0.119 44.962 45.100 -0.032 0.000 0.863 87 G HN 1.535 nan 8.290 nan 0.000 0.529 88 I N -1.657 118.895 120.570 -0.031 0.000 2.563 88 I HA 0.474 4.644 4.170 -0.000 0.000 0.281 88 I C 0.714 176.813 176.117 -0.030 0.000 1.110 88 I CA -1.124 60.162 61.300 -0.024 0.000 1.073 88 I CB 1.450 39.441 38.000 -0.016 0.000 1.215 88 I HN 0.093 nan 8.210 nan 0.000 0.460 89 E N 3.623 123.809 120.200 -0.023 0.000 2.501 89 E HA -0.034 4.316 4.350 -0.000 0.000 0.203 89 E C 1.075 177.659 176.600 -0.026 0.000 1.072 89 E CA 0.390 56.777 56.400 -0.023 0.000 0.885 89 E CB -0.632 29.061 29.700 -0.012 0.000 0.813 89 E HN 0.629 nan 8.360 nan 0.000 0.556 90 V N 2.344 122.244 119.914 -0.022 0.000 3.996 90 V HA -0.200 3.920 4.120 -0.000 0.000 0.296 90 V C 1.615 177.695 176.094 -0.024 0.000 1.074 90 V CA 1.148 63.438 62.300 -0.017 0.000 1.132 90 V CB -0.072 31.751 31.823 0.000 0.000 1.161 90 V HN 0.253 nan 8.190 nan 0.000 0.475 91 D N 0.003 120.395 120.400 -0.013 0.000 3.624 91 D HA -0.337 4.303 4.640 -0.000 0.000 0.198 91 D C 1.129 177.381 176.300 -0.080 0.000 1.553 91 D CA 2.103 56.093 54.000 -0.016 0.000 2.254 91 D CB -0.760 40.056 40.800 0.027 0.000 1.308 91 D HN 0.932 nan 8.370 nan 0.000 0.404 92 R N 0.589 121.049 120.500 -0.066 0.000 2.884 92 R HA -0.332 4.008 4.340 -0.000 0.000 0.251 92 R C 0.952 177.167 176.300 -0.143 0.000 0.870 92 R CA 1.508 57.564 56.100 -0.074 0.000 0.647 92 R CB -0.765 29.484 30.300 -0.086 0.000 1.415 92 R HN 0.451 nan 8.270 nan 0.000 0.513 93 K N 0.735 121.103 120.400 -0.052 0.000 2.797 93 K HA -0.444 3.876 4.320 -0.000 0.000 0.197 93 K C 1.364 177.731 176.600 -0.387 0.000 0.781 93 K CA 2.723 59.005 56.287 -0.008 0.000 0.996 93 K CB -1.055 31.611 32.500 0.276 0.000 1.400 93 K HN 0.711 nan 8.250 nan 0.000 0.601 94 N N 0.540 118.640 118.700 -1.000 0.000 2.096 94 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 94 N C 1.261 176.213 175.510 -0.929 0.000 1.017 94 N CA 2.015 53.873 53.050 -1.985 0.000 0.870 94 N CB -0.207 37.325 38.487 -1.591 0.000 1.024 94 N HN 0.393 nan 8.380 nan 0.000 0.434 95 L N -0.256 120.674 121.223 -0.489 0.000 2.599 95 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 95 L C 0.860 177.632 176.870 -0.164 0.000 1.141 95 L CA 0.153 54.833 54.840 -0.268 0.000 0.877 95 L CB -0.181 41.781 42.059 -0.162 0.000 1.009 95 L HN 0.133 nan 8.230 nan 0.000 0.447 96 A N 0.149 122.870 122.820 -0.165 0.000 3.197 96 A HA 0.059 4.379 4.320 -0.000 0.000 0.263 96 A C 1.006 178.480 177.584 -0.183 0.000 1.524 96 A CA -0.109 51.885 52.037 -0.072 0.000 1.176 96 A CB -0.596 18.448 19.000 0.075 0.000 1.096 96 A HN 0.419 nan 8.150 nan 0.000 0.655 97 D N -0.559 119.731 120.400 -0.183 0.000 2.389 97 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 97 D C 1.356 177.564 176.300 -0.152 0.000 1.055 97 D CA -0.033 53.867 54.000 -0.166 0.000 0.856 97 D CB -0.251 40.459 40.800 -0.151 0.000 0.957 97 D HN 0.447 nan 8.370 nan 0.000 0.509 98 L N 0.980 122.128 121.223 -0.125 0.000 2.079 98 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 98 L C 2.726 179.514 176.870 -0.136 0.000 1.081 98 L CA 1.384 56.188 54.840 -0.059 0.000 0.752 98 L CB -0.405 41.685 42.059 0.051 0.000 0.896 98 L HN 0.072 nan 8.230 nan 0.000 0.433 99 A N -0.853 121.719 122.820 -0.413 0.000 2.032 99 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 99 A C 2.144 179.515 177.584 -0.355 0.000 1.165 99 A CA 1.992 53.545 52.037 -0.807 0.000 0.645 99 A CB -0.424 17.838 19.000 -1.231 0.000 0.807 99 A HN 0.278 nan 8.150 nan 0.000 0.453 100 V N -1.218 118.565 119.914 -0.218 0.000 2.602 100 V HA 0.103 4.223 4.120 -0.000 0.000 0.235 100 V C 1.120 177.170 176.094 -0.072 0.000 1.087 100 V CA 0.430 62.655 62.300 -0.125 0.000 1.117 100 V CB -0.369 31.392 31.823 -0.104 0.000 0.820 100 V HN 0.381 nan 8.190 nan 0.000 0.490 101 R N 1.554 122.016 120.500 -0.063 0.000 2.234 101 R HA 0.293 4.633 4.340 -0.000 0.000 0.324 101 R C -0.460 175.829 176.300 -0.018 0.000 1.054 101 R CA 0.015 56.095 56.100 -0.034 0.000 0.912 101 R CB 0.426 30.707 30.300 -0.033 0.000 1.030 101 R HN 0.413 nan 8.270 nan 0.000 0.455 102 E N 1.769 121.971 120.200 0.004 0.000 2.305 102 E HA -0.110 4.240 4.350 -0.000 0.000 0.242 102 E C -2.068 174.571 176.600 0.065 0.000 1.143 102 E CA 0.181 56.598 56.400 0.029 0.000 0.716 102 E CB -1.114 28.602 29.700 0.026 0.000 1.255 102 E HN 0.599 nan 8.360 nan 0.000 0.391 103 P HA -0.193 nan 4.420 nan 0.000 0.222 103 P C 1.177 178.594 177.300 0.194 0.000 1.147 103 P CA 1.298 64.485 63.100 0.146 0.000 0.790 103 P CB 0.299 32.061 31.700 0.104 0.000 0.780 104 Q N 0.085 119.955 119.800 0.117 0.000 2.135 104 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 104 Q C 2.246 178.297 176.000 0.085 0.000 0.981 104 Q CA 1.430 57.284 55.803 0.085 0.000 0.856 104 Q CB -1.749 27.018 28.738 0.048 0.000 0.902 104 Q HN 0.164 nan 8.270 nan 0.000 0.425 105 V N -0.035 119.941 119.914 0.103 0.000 2.407 105 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 105 V C 1.820 177.999 176.094 0.142 0.000 1.041 105 V CA 1.308 63.665 62.300 0.096 0.000 1.040 105 V CB -0.639 31.238 31.823 0.089 0.000 0.671 105 V HN 0.260 nan 8.190 nan 0.000 0.455 106 F N 2.038 122.010 119.950 0.037 0.000 2.065 106 F HA -0.240 4.287 4.527 0.000 0.000 0.298 106 F C 2.336 178.162 175.800 0.043 0.000 1.112 106 F CA 1.509 59.534 58.000 0.041 0.000 1.212 106 F CB -0.823 38.188 39.000 0.020 0.000 0.975 106 F HN 0.080 nan 8.300 nan 0.000 0.476 107 A N 0.219 123.097 122.820 0.098 0.000 1.873 107 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 107 A C 2.274 179.765 177.584 -0.155 0.000 1.193 107 A CA 1.933 53.954 52.037 -0.028 0.000 0.629 107 A CB -1.082 17.929 19.000 0.017 0.000 0.826 107 A HN 0.488 nan 8.150 nan 0.000 0.447 108 E N -0.250 119.905 120.200 -0.074 0.000 2.035 108 E HA -0.237 4.113 4.350 -0.000 0.000 0.204 108 E C 2.074 178.613 176.600 -0.102 0.000 1.025 108 E CA 1.597 57.954 56.400 -0.072 0.000 0.835 108 E CB -0.572 29.114 29.700 -0.023 0.000 0.764 108 E HN 0.616 nan 8.360 nan 0.000 0.457 109 L N 0.408 121.579 121.223 -0.088 0.000 2.030 109 L HA -0.321 4.019 4.340 -0.000 0.000 0.222 109 L C 2.662 179.437 176.870 -0.160 0.000 1.082 109 L CA 1.547 56.346 54.840 -0.069 0.000 0.785 109 L CB -0.768 41.296 42.059 0.009 0.000 0.895 109 L HN 0.060 nan 8.230 nan 0.000 0.439 110 V N -0.503 119.153 119.914 -0.430 0.000 2.222 110 V HA -0.358 3.762 4.120 -0.000 0.000 0.252 110 V C 2.532 178.480 176.094 -0.244 0.000 1.060 110 V CA 2.183 64.171 62.300 -0.520 0.000 1.027 110 V CB -0.696 30.804 31.823 -0.539 0.000 0.644 110 V HN 0.475 nan 8.190 nan 0.000 0.448 111 E N 0.285 120.367 120.200 -0.197 0.000 2.035 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 111 E C 2.314 178.863 176.600 -0.085 0.000 1.025 111 E CA 1.399 57.722 56.400 -0.129 0.000 0.835 111 E CB -0.615 29.015 29.700 -0.117 0.000 0.764 111 E HN 0.483 nan 8.360 nan 0.000 0.457 112 R N 0.499 120.958 120.500 -0.069 0.000 2.204 112 R HA -0.158 4.182 4.340 -0.000 0.000 0.253 112 R C 2.048 178.334 176.300 -0.024 0.000 1.172 112 R CA 1.355 57.432 56.100 -0.039 0.000 0.994 112 R CB -1.001 29.284 30.300 -0.025 0.000 0.874 112 R HN 0.255 nan 8.270 nan 0.000 0.462 113 A N 2.038 124.853 122.820 -0.008 0.000 1.862 113 A HA -0.095 4.225 4.320 -0.000 0.000 0.211 113 A C 1.873 179.450 177.584 -0.012 0.000 1.220 113 A CA 0.977 53.032 52.037 0.030 0.000 0.616 113 A CB -0.263 18.856 19.000 0.199 0.000 0.878 113 A HN 0.357 nan 8.150 nan 0.000 0.453 114 K N 0.263 120.645 120.400 -0.029 0.000 2.574 114 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 114 K C 1.302 177.879 176.600 -0.039 0.000 1.035 114 K CA 0.955 57.222 56.287 -0.034 0.000 0.982 114 K CB -0.184 32.286 32.500 -0.049 0.000 0.795 114 K HN 0.280 nan 8.250 nan 0.000 0.491 115 A N 1.139 123.934 122.820 -0.042 0.000 2.044 115 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 115 A C 1.847 179.407 177.584 -0.040 0.000 1.169 115 A CA 0.531 52.544 52.037 -0.040 0.000 0.724 115 A CB 0.084 19.060 19.000 -0.041 0.000 0.840 115 A HN 0.390 nan 8.150 nan 0.000 0.463 116 A N -0.619 122.171 122.820 -0.050 0.000 2.988 116 A HA 0.414 4.734 4.320 -0.000 0.000 0.288 116 A C 0.927 178.465 177.584 -0.077 0.000 1.385 116 A CA -0.158 51.841 52.037 -0.063 0.000 1.001 116 A CB -0.126 18.826 19.000 -0.081 0.000 1.071 116 A HN 0.293 nan 8.150 nan 0.000 0.608 117 Q N -0.334 119.438 119.800 -0.047 0.000 2.214 117 Q HA 0.301 4.641 4.340 -0.000 0.000 0.229 117 Q C 0.816 176.811 176.000 -0.007 0.000 0.835 117 Q CA 0.750 56.536 55.803 -0.028 0.000 0.953 117 Q CB 1.066 29.797 28.738 -0.011 0.000 1.131 117 Q HN 1.027 nan 8.270 nan 0.000 0.501 118 G N 0.000 108.792 108.800 -0.013 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 45.096 45.100 -0.006 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925