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 3nrv_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKINIDRHAT AQINXLANKL XLKXXXXYTQ KFGIGXTEWR IISVLSSASD DATA SEQUENCE CSVQKISDIL GLDKAAVSRT VKKLEEKKYI EVXXXXXXXX XYAINLTEXG DATA SEQUENCE QELYEVASDF AIEREKQLLE EFEEAEKDQL FILLKKLRNK VDQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 2 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 2 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 3 K N 0.362 120.741 120.400 -0.035 0.000 2.356 3 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 3 K C 0.380 176.952 176.600 -0.046 0.000 1.037 3 K CA 0.412 56.679 56.287 -0.033 0.000 1.014 3 K CB 0.855 33.337 32.500 -0.029 0.000 0.815 3 K HN 0.215 nan 8.250 nan 0.000 0.507 4 I N 1.647 122.172 120.570 -0.076 0.000 2.466 4 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 4 I C -0.666 175.390 176.117 -0.103 0.000 1.026 4 I CA -1.009 60.215 61.300 -0.127 0.000 1.078 4 I CB 1.758 39.599 38.000 -0.266 0.000 1.249 4 I HN -0.115 nan 8.210 nan 0.000 0.429 5 N N 7.289 125.952 118.700 -0.061 0.000 2.469 5 N HA 0.206 4.946 4.740 -0.000 0.000 0.239 5 N C 0.820 176.323 175.510 -0.012 0.000 1.053 5 N CA -0.284 52.750 53.050 -0.027 0.000 0.937 5 N CB 0.718 39.206 38.487 0.003 0.000 1.163 5 N HN 0.474 nan 8.380 nan 0.000 0.509 6 I N 1.706 122.259 120.570 -0.029 0.000 2.264 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 6 I C 1.147 177.304 176.117 0.066 0.000 1.111 6 I CA 1.029 62.335 61.300 0.009 0.000 1.382 6 I CB -0.588 37.408 38.000 -0.005 0.000 1.060 6 I HN 0.529 nan 8.210 nan 0.000 0.418 7 D N 0.877 121.301 120.400 0.040 0.000 2.218 7 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 7 D C 1.458 177.789 176.300 0.051 0.000 0.976 7 D CA 0.889 54.913 54.000 0.040 0.000 0.853 7 D CB 0.026 40.840 40.800 0.023 0.000 0.939 7 D HN 0.279 nan 8.370 nan 0.000 0.481 8 R N 0.249 120.788 120.500 0.066 0.000 2.696 8 R HA 0.130 4.469 4.340 -0.000 0.000 0.355 8 R C -0.394 175.976 176.300 0.117 0.000 1.138 8 R CA -0.363 55.777 56.100 0.067 0.000 1.059 8 R CB -0.485 29.844 30.300 0.048 0.000 1.380 8 R HN 0.145 nan 8.270 nan 0.000 0.578 9 H N 0.010 119.081 119.070 0.002 0.000 2.718 9 H HA 0.412 4.968 4.556 -0.000 0.000 0.295 9 H C 0.851 176.180 175.328 0.003 0.000 1.051 9 H CA -0.244 55.806 56.048 0.002 0.000 1.260 9 H CB 1.315 31.078 29.762 0.002 0.000 1.403 9 H HN 0.165 nan 8.280 nan 0.000 0.488 10 A N 2.935 125.658 122.820 -0.161 0.000 1.933 10 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 10 A C 2.155 179.660 177.584 -0.133 0.000 1.175 10 A CA 1.974 53.944 52.037 -0.112 0.000 0.628 10 A CB -0.601 18.338 19.000 -0.101 0.000 0.814 10 A HN 0.735 nan 8.150 nan 0.000 0.444 11 T N 0.437 114.826 114.554 -0.276 0.000 2.684 11 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 11 T C 2.228 176.909 174.700 -0.031 0.000 1.036 11 T CA 1.828 63.826 62.100 -0.170 0.000 1.148 11 T CB -0.490 68.232 68.868 -0.244 0.000 0.863 11 T HN 0.616 nan 8.240 nan 0.000 0.436 12 A N 1.371 124.230 122.820 0.065 0.000 1.902 12 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 12 A C 2.399 180.018 177.584 0.058 0.000 1.181 12 A CA 1.171 53.281 52.037 0.121 0.000 0.623 12 A CB -0.475 18.651 19.000 0.210 0.000 0.818 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 Q N -0.289 119.535 119.800 0.041 0.000 2.119 13 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 13 Q C 2.117 178.126 176.000 0.015 0.000 0.972 13 Q CA 1.236 57.055 55.803 0.028 0.000 0.847 13 Q CB -0.493 28.258 28.738 0.022 0.000 0.903 13 Q HN 0.767 nan 8.270 nan 0.000 0.433 14 I N 1.103 121.674 120.570 0.002 0.000 2.179 14 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 14 I C 0.981 177.102 176.117 0.007 0.000 1.088 14 I CA 0.502 61.802 61.300 -0.001 0.000 1.357 14 I CB -0.269 37.722 38.000 -0.015 0.000 1.051 14 I HN 0.153 nan 8.210 nan 0.000 0.409 18 A N 0.405 123.240 122.820 0.025 0.000 1.933 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 18 A C 1.735 179.342 177.584 0.038 0.000 1.175 18 A CA 2.370 54.426 52.037 0.032 0.000 0.628 18 A CB -0.986 18.028 19.000 0.022 0.000 0.814 18 A HN 0.725 nan 8.150 nan 0.000 0.444 19 N N -0.573 118.146 118.700 0.031 0.000 2.106 19 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 19 N C 1.755 177.289 175.510 0.040 0.000 1.029 19 N CA 1.252 54.322 53.050 0.034 0.000 0.848 19 N CB -0.120 38.383 38.487 0.026 0.000 1.007 19 N HN 0.400 nan 8.380 nan 0.000 0.423 20 K N 0.710 121.132 120.400 0.037 0.000 2.097 20 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 20 K C 0.916 177.542 176.600 0.043 0.000 1.050 20 K CA 0.480 56.789 56.287 0.037 0.000 0.938 20 K CB -0.167 32.352 32.500 0.033 0.000 0.718 20 K HN 0.159 nan 8.250 nan 0.000 0.442 30 T N -2.197 111.764 114.554 -0.989 0.000 3.028 30 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 30 T C 1.376 175.877 174.700 -0.332 0.000 0.979 30 T CA 0.697 62.424 62.100 -0.621 0.000 1.004 30 T CB -0.126 68.297 68.868 -0.740 0.000 1.120 30 T HN 0.683 nan 8.240 nan 0.000 0.482 31 Q N 2.002 121.518 119.800 -0.473 0.000 2.181 31 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 31 Q C 2.306 178.398 176.000 0.155 0.000 0.980 31 Q CA 1.709 57.547 55.803 0.059 0.000 0.862 31 Q CB -0.425 28.520 28.738 0.345 0.000 0.905 31 Q HN 0.612 nan 8.270 nan 0.000 0.429 32 K N -0.070 120.495 120.400 0.275 0.000 2.107 32 K HA -0.201 4.118 4.320 -0.000 0.000 0.211 32 K C 1.096 177.576 176.600 -0.200 0.000 1.049 32 K CA 1.921 58.225 56.287 0.028 0.000 0.927 32 K CB -0.264 32.247 32.500 0.018 0.000 0.714 32 K HN 0.348 nan 8.250 nan 0.000 0.452 33 F N -0.401 119.521 119.950 -0.047 0.000 2.732 33 F HA 0.211 4.738 4.527 -0.000 0.000 0.303 33 F C 1.385 177.188 175.800 0.005 0.000 1.110 33 F CA 0.649 58.612 58.000 -0.061 0.000 1.355 33 F CB 0.944 39.864 39.000 -0.134 0.000 1.081 33 F HN 0.383 nan 8.300 nan 0.000 0.565 34 G N 1.335 110.209 108.800 0.124 0.000 2.157 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 34 G C 0.177 175.156 174.900 0.132 0.000 0.982 34 G CA 0.200 45.372 45.100 0.120 0.000 0.650 34 G HN 0.443 nan 8.290 nan 0.000 0.527 35 I N -2.256 118.381 120.570 0.112 0.000 2.892 35 I HA 0.927 5.097 4.170 -0.000 0.000 0.306 35 I C 0.628 176.775 176.117 0.050 0.000 1.078 35 I CA -0.978 60.383 61.300 0.101 0.000 1.032 35 I CB 1.859 39.930 38.000 0.119 0.000 1.229 35 I HN 0.188 nan 8.210 nan 0.000 0.435 39 E N 1.116 121.360 120.200 0.073 0.000 2.058 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 39 E C 1.729 178.375 176.600 0.077 0.000 0.997 39 E CA 1.503 57.946 56.400 0.070 0.000 0.801 39 E CB 0.004 29.762 29.700 0.096 0.000 0.746 39 E HN 0.569 nan 8.360 nan 0.000 0.450 40 W N 1.882 123.150 121.300 -0.052 0.000 2.358 40 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 40 W C 1.822 178.320 176.519 -0.035 0.000 1.208 40 W CA 1.221 58.531 57.345 -0.058 0.000 1.274 40 W CB -0.068 29.351 29.460 -0.069 0.000 1.138 40 W HN -0.016 nan 8.180 nan 0.000 0.515 41 R N 0.028 120.477 120.500 -0.086 0.000 2.081 41 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 41 R C 2.238 178.397 176.300 -0.236 0.000 1.131 41 R CA 1.934 57.922 56.100 -0.186 0.000 0.960 41 R CB -0.646 29.633 30.300 -0.036 0.000 0.856 41 R HN 0.277 nan 8.270 nan 0.000 0.436 42 I N 0.559 121.033 120.570 -0.161 0.000 2.252 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 42 I C 2.152 178.132 176.117 -0.228 0.000 1.102 42 I CA 0.868 62.077 61.300 -0.153 0.000 1.385 42 I CB -0.213 37.738 38.000 -0.081 0.000 1.064 42 I HN 0.114 nan 8.210 nan 0.000 0.414 43 I N 0.669 121.077 120.570 -0.271 0.000 2.151 43 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 43 I C 2.670 178.450 176.117 -0.561 0.000 1.080 43 I CA 1.658 62.745 61.300 -0.354 0.000 1.339 43 I CB -1.189 36.604 38.000 -0.344 0.000 1.039 43 I HN 0.205 nan 8.210 nan 0.000 0.409 44 S N 0.598 115.861 115.700 -0.728 0.000 2.368 44 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 44 S C 2.226 176.485 174.600 -0.569 0.000 1.030 44 S CA 1.156 58.864 58.200 -0.820 0.000 0.999 44 S CB -0.433 62.364 63.200 -0.673 0.000 0.844 44 S HN 0.266 nan 8.310 nan 0.000 0.459 45 V N 2.316 122.006 119.914 -0.374 0.000 2.295 45 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 45 V C 2.175 178.118 176.094 -0.252 0.000 1.049 45 V CA 1.518 63.665 62.300 -0.255 0.000 1.024 45 V CB -0.801 30.918 31.823 -0.173 0.000 0.648 45 V HN 0.428 nan 8.190 nan 0.000 0.447 46 L N 0.067 121.135 121.223 -0.258 0.000 2.131 46 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 46 L C 2.482 179.203 176.870 -0.248 0.000 1.092 46 L CA 1.464 56.180 54.840 -0.208 0.000 0.759 46 L CB -0.613 41.345 42.059 -0.168 0.000 0.903 46 L HN 0.325 nan 8.230 nan 0.000 0.435 47 S N -0.577 114.880 115.700 -0.404 0.000 2.453 47 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 47 S C 2.134 176.543 174.600 -0.318 0.000 1.005 47 S CA 1.231 59.162 58.200 -0.449 0.000 0.949 47 S CB -0.119 62.496 63.200 -0.976 0.000 0.774 47 S HN 0.620 nan 8.310 nan 0.000 0.510 48 S N 0.879 116.407 115.700 -0.286 0.000 2.470 48 S HA 0.555 5.025 4.470 -0.000 0.000 0.225 48 S C 0.482 175.012 174.600 -0.117 0.000 1.006 48 S CA 0.248 58.340 58.200 -0.181 0.000 0.934 48 S CB 0.058 63.159 63.200 -0.164 0.000 0.778 48 S HN 0.526 nan 8.310 nan 0.000 0.517 49 A N 0.923 123.673 122.820 -0.116 0.000 2.608 49 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 49 A C -0.338 177.203 177.584 -0.072 0.000 1.066 49 A CA -0.376 51.614 52.037 -0.079 0.000 0.676 49 A CB 0.714 19.675 19.000 -0.065 0.000 1.277 49 A HN 0.693 nan 8.150 nan 0.000 0.413 50 S N 0.392 116.061 115.700 -0.052 0.000 2.672 50 S HA 0.597 5.067 4.470 -0.000 0.000 0.276 50 S C -0.497 174.083 174.600 -0.034 0.000 1.207 50 S CA 0.155 58.329 58.200 -0.043 0.000 1.002 50 S CB 0.738 63.918 63.200 -0.033 0.000 0.998 50 S HN 0.947 nan 8.310 nan 0.000 0.542 51 D N -0.665 119.719 120.400 -0.027 0.000 2.812 51 D HA -0.152 4.487 4.640 -0.000 0.000 0.237 51 D C -0.357 175.934 176.300 -0.016 0.000 1.162 51 D CA 0.514 54.504 54.000 -0.016 0.000 0.740 51 D CB -1.740 39.051 40.800 -0.015 0.000 1.000 51 D HN 0.656 nan 8.370 nan 0.000 0.416 52 C N 1.669 120.957 119.300 -0.020 0.000 2.365 52 C HA 0.644 5.104 4.460 -0.000 0.000 0.351 52 C C 0.923 175.912 174.990 -0.003 0.000 1.240 52 C CA 0.046 59.052 59.018 -0.021 0.000 2.062 52 C CB 0.776 28.490 27.740 -0.043 0.000 2.387 52 C HN 0.552 nan 8.230 nan 0.000 0.537 53 S N 3.755 119.456 115.700 0.001 0.000 2.651 53 S HA 0.440 4.910 4.470 -0.000 0.000 0.291 53 S C 0.699 175.299 174.600 -0.000 0.000 1.141 53 S CA -0.634 57.577 58.200 0.018 0.000 1.027 53 S CB 1.400 64.616 63.200 0.027 0.000 1.043 53 S HN 0.682 nan 8.310 nan 0.000 0.530 54 V N 1.444 121.356 119.914 -0.003 0.000 2.392 54 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 54 V C 2.936 179.018 176.094 -0.019 0.000 1.059 54 V CA 2.446 64.733 62.300 -0.022 0.000 1.051 54 V CB -1.125 30.671 31.823 -0.045 0.000 0.658 54 V HN 0.991 nan 8.190 nan 0.000 0.455 55 Q N 0.785 120.579 119.800 -0.010 0.000 2.050 55 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 55 Q C 2.160 178.154 176.000 -0.010 0.000 0.980 55 Q CA 1.980 57.778 55.803 -0.008 0.000 0.840 55 Q CB -0.364 28.374 28.738 0.000 0.000 0.898 55 Q HN 0.564 nan 8.270 nan 0.000 0.424 56 K N -0.402 119.991 120.400 -0.010 0.000 2.057 56 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 56 K C 2.157 178.743 176.600 -0.023 0.000 1.049 56 K CA 1.459 57.737 56.287 -0.015 0.000 0.931 56 K CB -0.184 32.306 32.500 -0.017 0.000 0.714 56 K HN 0.267 nan 8.250 nan 0.000 0.440 57 I N 0.296 120.849 120.570 -0.027 0.000 2.202 57 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 57 I C 2.598 178.698 176.117 -0.029 0.000 1.091 57 I CA 0.956 62.234 61.300 -0.036 0.000 1.368 57 I CB -0.306 37.669 38.000 -0.041 0.000 1.058 57 I HN 0.153 nan 8.210 nan 0.000 0.410 58 S N 0.590 116.276 115.700 -0.023 0.000 2.370 58 S HA -0.294 4.176 4.470 -0.000 0.000 0.226 58 S C 1.883 176.474 174.600 -0.015 0.000 1.033 58 S CA 2.232 60.421 58.200 -0.018 0.000 1.011 58 S CB -0.372 62.818 63.200 -0.017 0.000 0.852 58 S HN 0.506 nan 8.310 nan 0.000 0.457 59 D N 1.479 121.871 120.400 -0.014 0.000 2.088 59 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 59 D C 1.979 178.272 176.300 -0.011 0.000 0.992 59 D CA 2.095 56.089 54.000 -0.010 0.000 0.831 59 D CB -0.682 40.113 40.800 -0.009 0.000 0.973 59 D HN 0.667 nan 8.370 nan 0.000 0.447 60 I N -1.790 118.770 120.570 -0.016 0.000 2.614 60 I HA -0.068 4.102 4.170 -0.000 0.000 0.258 60 I C 1.858 177.965 176.117 -0.017 0.000 1.189 60 I CA 0.923 62.212 61.300 -0.017 0.000 1.462 60 I CB -0.243 37.742 38.000 -0.025 0.000 1.092 60 I HN 0.011 nan 8.210 nan 0.000 0.442 61 L N 1.597 122.808 121.223 -0.019 0.000 2.567 61 L HA 0.328 4.668 4.340 -0.000 0.000 0.225 61 L C 1.526 178.392 176.870 -0.006 0.000 1.119 61 L CA 0.578 55.409 54.840 -0.016 0.000 0.871 61 L CB -0.474 41.572 42.059 -0.022 0.000 1.036 61 L HN 0.591 nan 8.230 nan 0.000 0.459 62 G N 1.560 110.357 108.800 -0.006 0.000 2.246 62 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.273 62 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.273 62 G C -0.142 174.757 174.900 -0.002 0.000 1.055 62 G CA 0.109 45.208 45.100 -0.002 0.000 0.851 62 G HN 0.247 nan 8.290 nan 0.000 0.500 63 L N 0.057 121.277 121.223 -0.005 0.000 2.342 63 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 63 L C 0.401 177.267 176.870 -0.007 0.000 1.008 63 L CA -1.151 53.686 54.840 -0.004 0.000 0.818 63 L CB 1.483 43.538 42.059 -0.006 0.000 1.296 63 L HN 0.388 nan 8.230 nan 0.000 0.427 64 D N 0.411 120.808 120.400 -0.006 0.000 2.399 64 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 64 D C 0.587 176.879 176.300 -0.013 0.000 1.133 64 D CA -0.359 53.636 54.000 -0.008 0.000 0.890 64 D CB 0.966 41.762 40.800 -0.006 0.000 1.201 64 D HN 0.379 nan 8.370 nan 0.000 0.432 65 K N 1.578 121.969 120.400 -0.016 0.000 2.103 65 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 65 K C 2.056 178.640 176.600 -0.026 0.000 1.048 65 K CA 1.409 57.683 56.287 -0.023 0.000 0.930 65 K CB -0.303 32.182 32.500 -0.025 0.000 0.716 65 K HN 0.591 nan 8.250 nan 0.000 0.444 66 A N 1.647 124.454 122.820 -0.022 0.000 1.877 66 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 66 A C 2.414 179.987 177.584 -0.018 0.000 1.186 66 A CA 1.933 53.957 52.037 -0.022 0.000 0.620 66 A CB -0.746 18.245 19.000 -0.016 0.000 0.822 66 A HN 0.341 nan 8.150 nan 0.000 0.443 67 A N -0.630 122.183 122.820 -0.012 0.000 1.902 67 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 67 A C 2.246 179.825 177.584 -0.010 0.000 1.181 67 A CA 1.826 53.859 52.037 -0.007 0.000 0.623 67 A CB -0.962 18.037 19.000 -0.002 0.000 0.818 67 A HN 0.397 nan 8.150 nan 0.000 0.443 68 V N -0.250 119.655 119.914 -0.015 0.000 2.295 68 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 68 V C 2.806 178.886 176.094 -0.024 0.000 1.049 68 V CA 2.344 64.633 62.300 -0.020 0.000 1.024 68 V CB -0.922 30.886 31.823 -0.025 0.000 0.648 68 V HN 0.560 nan 8.190 nan 0.000 0.447 69 S N -0.526 115.155 115.700 -0.033 0.000 2.359 69 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 69 S C 2.095 176.677 174.600 -0.029 0.000 1.035 69 S CA 1.722 59.895 58.200 -0.044 0.000 1.018 69 S CB -0.347 62.817 63.200 -0.059 0.000 0.876 69 S HN 0.518 nan 8.310 nan 0.000 0.448 70 R N 0.402 120.891 120.500 -0.019 0.000 2.083 70 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 70 R C 2.523 178.824 176.300 0.002 0.000 1.137 70 R CA 1.845 57.940 56.100 -0.008 0.000 0.951 70 R CB -1.043 29.255 30.300 -0.004 0.000 0.851 70 R HN 0.360 nan 8.270 nan 0.000 0.434 71 T N 0.832 115.388 114.554 0.004 0.000 2.746 71 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 71 T C 2.027 176.738 174.700 0.018 0.000 1.039 71 T CA 1.202 63.312 62.100 0.016 0.000 1.142 71 T CB -0.161 68.716 68.868 0.014 0.000 0.866 71 T HN -0.002 nan 8.240 nan 0.000 0.444 72 V N 1.642 121.559 119.914 0.004 0.000 2.332 72 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 72 V C 2.511 178.614 176.094 0.014 0.000 1.055 72 V CA 1.744 64.048 62.300 0.005 0.000 1.038 72 V CB -0.536 31.280 31.823 -0.011 0.000 0.651 72 V HN 0.462 nan 8.190 nan 0.000 0.450 73 K N 0.391 120.794 120.400 0.004 0.000 2.026 73 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 73 K C 2.285 178.896 176.600 0.018 0.000 1.048 73 K CA 2.042 58.333 56.287 0.006 0.000 0.929 73 K CB -0.196 32.301 32.500 -0.004 0.000 0.713 73 K HN 0.317 nan 8.250 nan 0.000 0.439 74 K N 0.544 120.960 120.400 0.026 0.000 2.113 74 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 74 K C 1.969 178.607 176.600 0.063 0.000 1.047 74 K CA 1.373 57.683 56.287 0.039 0.000 0.928 74 K CB -0.015 32.512 32.500 0.045 0.000 0.716 74 K HN 0.181 nan 8.250 nan 0.000 0.446 75 L N 0.069 121.341 121.223 0.082 0.000 2.270 75 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 75 L C 2.143 179.071 176.870 0.096 0.000 1.104 75 L CA 0.698 55.625 54.840 0.145 0.000 0.804 75 L CB -0.196 41.952 42.059 0.148 0.000 0.937 75 L HN 0.237 nan 8.230 nan 0.000 0.450 76 E N 0.466 120.696 120.200 0.049 0.000 2.017 76 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 76 E C 1.990 178.584 176.600 -0.010 0.000 0.997 76 E CA 1.448 57.861 56.400 0.021 0.000 0.804 76 E CB -0.029 29.681 29.700 0.017 0.000 0.757 76 E HN 0.497 nan 8.360 nan 0.000 0.448 77 E N 0.714 120.909 120.200 -0.008 0.000 2.097 77 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 77 E C 1.744 178.303 176.600 -0.067 0.000 1.000 77 E CA 1.096 57.481 56.400 -0.026 0.000 0.804 77 E CB -0.061 29.634 29.700 -0.009 0.000 0.740 77 E HN 0.103 nan 8.360 nan 0.000 0.454 78 K N 0.211 120.560 120.400 -0.086 0.000 2.525 78 K HA -0.011 4.309 4.320 -0.000 0.000 0.192 78 K C 0.094 176.404 176.600 -0.482 0.000 1.029 78 K CA 0.306 56.456 56.287 -0.228 0.000 1.029 78 K CB 0.195 32.615 32.500 -0.132 0.000 0.814 78 K HN -0.005 nan 8.250 nan 0.000 0.503 79 K N -2.325 117.911 120.400 -0.273 0.000 3.467 79 K HA -0.210 4.110 4.320 -0.000 0.000 0.309 79 K C 0.155 176.646 176.600 -0.181 0.000 1.350 79 K CA 0.753 56.903 56.287 -0.228 0.000 0.934 79 K CB -1.737 30.619 32.500 -0.240 0.000 1.312 79 K HN 0.143 nan 8.250 nan 0.000 0.461 80 Y N -0.116 120.193 120.300 0.016 0.000 2.503 80 Y HA 0.341 4.891 4.550 -0.000 0.000 0.278 80 Y C 1.054 176.954 175.900 -0.001 0.000 1.111 80 Y CA 0.205 58.313 58.100 0.013 0.000 1.270 80 Y CB 0.599 39.072 38.460 0.021 0.000 1.063 80 Y HN 0.075 nan 8.280 nan 0.000 0.548 81 I N -0.303 120.347 120.570 0.133 0.000 2.785 81 I HA 0.321 4.490 4.170 -0.000 0.000 0.302 81 I C -0.425 175.718 176.117 0.042 0.000 1.069 81 I CA -0.979 60.364 61.300 0.072 0.000 1.045 81 I CB 2.476 40.512 38.000 0.060 0.000 1.236 81 I HN -0.226 nan 8.210 nan 0.000 0.429 82 E N 2.737 122.956 120.200 0.032 0.000 2.410 82 E HA 0.707 5.057 4.350 -0.000 0.000 0.269 82 E C -1.623 174.997 176.600 0.033 0.000 0.937 82 E CA -0.631 55.786 56.400 0.027 0.000 0.793 82 E CB 2.752 32.464 29.700 0.020 0.000 1.314 82 E HN 0.261 nan 8.360 nan 0.000 0.447 94 A N 4.821 127.686 122.820 0.076 0.000 2.260 94 A HA 0.824 5.144 4.320 -0.000 0.000 0.314 94 A C -0.526 177.086 177.584 0.047 0.000 1.257 94 A CA -0.475 51.588 52.037 0.043 0.000 0.871 94 A CB 0.209 19.212 19.000 0.005 0.000 1.166 94 A HN 0.650 nan 8.150 nan 0.000 0.522 95 I N 3.413 124.004 120.570 0.035 0.000 2.353 95 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 95 I C -0.218 175.898 176.117 -0.003 0.000 0.992 95 I CA -0.430 60.883 61.300 0.022 0.000 1.268 95 I CB 1.146 39.153 38.000 0.012 0.000 1.387 95 I HN 0.611 nan 8.210 nan 0.000 0.478 96 N N 6.060 124.760 118.700 -0.001 0.000 2.262 96 N HA 0.525 5.265 4.740 -0.000 0.000 0.295 96 N C -0.964 174.542 175.510 -0.007 0.000 1.161 96 N CA -0.714 52.328 53.050 -0.014 0.000 0.767 96 N CB 2.653 41.133 38.487 -0.011 0.000 1.499 96 N HN 0.345 nan 8.380 nan 0.000 0.476 97 L N 1.204 122.415 121.223 -0.020 0.000 2.397 97 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 97 L C 1.541 178.424 176.870 0.022 0.000 1.148 97 L CA -0.318 54.522 54.840 0.001 0.000 0.825 97 L CB 0.458 42.499 42.059 -0.029 0.000 1.117 97 L HN 0.651 nan 8.230 nan 0.000 0.456 98 T N -0.651 113.934 114.554 0.053 0.000 2.701 98 T HA 0.148 4.498 4.350 -0.000 0.000 0.303 98 T C 0.349 175.082 174.700 0.056 0.000 1.030 98 T CA -0.798 61.333 62.100 0.051 0.000 1.010 98 T CB 0.642 69.547 68.868 0.062 0.000 1.007 98 T HN 0.552 nan 8.240 nan 0.000 0.532 102 Q N 1.314 121.142 119.800 0.047 0.000 2.119 102 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 102 Q C 2.066 178.109 176.000 0.073 0.000 0.972 102 Q CA 2.446 58.276 55.803 0.044 0.000 0.847 102 Q CB -0.212 28.544 28.738 0.031 0.000 0.903 102 Q HN 0.671 nan 8.270 nan 0.000 0.433 103 E N -0.684 119.555 120.200 0.064 0.000 2.051 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 103 E C 1.844 178.445 176.600 0.001 0.000 0.991 103 E CA 1.210 57.638 56.400 0.047 0.000 0.799 103 E CB -0.315 29.424 29.700 0.065 0.000 0.748 103 E HN 0.397 nan 8.360 nan 0.000 0.449 104 L N 0.486 121.700 121.223 -0.016 0.000 2.043 104 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 104 L C 2.271 179.088 176.870 -0.087 0.000 1.075 104 L CA 2.063 56.818 54.840 -0.142 0.000 0.752 104 L CB -0.967 40.886 42.059 -0.343 0.000 0.891 104 L HN 0.328 nan 8.230 nan 0.000 0.432 105 Y N 0.621 120.861 120.300 -0.101 0.000 2.145 105 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 105 Y C 2.409 178.324 175.900 0.025 0.000 1.145 105 Y CA 2.248 60.334 58.100 -0.023 0.000 1.148 105 Y CB -0.251 38.109 38.460 -0.167 0.000 0.981 105 Y HN 0.420 nan 8.280 nan 0.000 0.507 106 E N -0.908 119.263 120.200 -0.050 0.000 2.072 106 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 106 E C 2.267 178.788 176.600 -0.131 0.000 0.985 106 E CA 1.536 57.869 56.400 -0.112 0.000 0.801 106 E CB -0.272 29.429 29.700 0.001 0.000 0.750 106 E HN 0.318 nan 8.360 nan 0.000 0.452 107 V N 1.468 121.290 119.914 -0.154 0.000 2.307 107 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 107 V C 2.340 178.219 176.094 -0.357 0.000 1.045 107 V CA 1.837 64.028 62.300 -0.182 0.000 1.024 107 V CB -0.662 31.026 31.823 -0.225 0.000 0.651 107 V HN 0.314 nan 8.190 nan 0.000 0.449 108 A N -0.417 121.981 122.820 -0.704 0.000 1.933 108 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 108 A C 2.474 179.860 177.584 -0.329 0.000 1.175 108 A CA 2.155 53.678 52.037 -0.856 0.000 0.628 108 A CB -0.609 17.749 19.000 -1.070 0.000 0.814 108 A HN 0.510 nan 8.150 nan 0.000 0.444 109 S N -0.217 115.340 115.700 -0.239 0.000 2.356 109 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 109 S C 1.797 176.370 174.600 -0.045 0.000 1.032 109 S CA 1.459 59.566 58.200 -0.156 0.000 1.005 109 S CB -0.422 62.606 63.200 -0.286 0.000 0.867 109 S HN 0.711 nan 8.310 nan 0.000 0.449 110 D N 0.467 120.868 120.400 0.001 0.000 2.144 110 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 110 D C 1.461 177.856 176.300 0.158 0.000 0.984 110 D CA 0.925 54.973 54.000 0.079 0.000 0.834 110 D CB -0.220 40.650 40.800 0.117 0.000 0.955 110 D HN 0.267 nan 8.370 nan 0.000 0.465 111 F N 0.482 120.421 119.950 -0.018 0.000 2.365 111 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 111 F C 2.178 177.991 175.800 0.023 0.000 1.090 111 F CA 0.874 58.904 58.000 0.048 0.000 1.408 111 F CB -0.364 38.750 39.000 0.190 0.000 1.060 111 F HN -0.019 nan 8.300 nan 0.000 0.534 112 A N -0.901 122.003 122.820 0.139 0.000 2.411 112 A HA 0.178 4.498 4.320 -0.000 0.000 0.251 112 A C 1.793 179.393 177.584 0.026 0.000 1.317 112 A CA -0.046 52.029 52.037 0.062 0.000 0.904 112 A CB -1.088 17.915 19.000 0.005 0.000 0.993 112 A HN 0.229 nan 8.150 nan 0.000 0.504 113 I N 0.963 121.540 120.570 0.012 0.000 2.454 113 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 113 I C 2.526 178.641 176.117 -0.004 0.000 1.156 113 I CA 1.717 63.014 61.300 -0.004 0.000 1.433 113 I CB -0.011 37.975 38.000 -0.023 0.000 1.082 113 I HN 0.607 nan 8.210 nan 0.000 0.432 114 E N 0.159 120.356 120.200 -0.005 0.000 2.150 114 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 114 E C 1.955 178.558 176.600 0.006 0.000 0.985 114 E CA 0.771 57.169 56.400 -0.003 0.000 0.814 114 E CB -0.534 29.162 29.700 -0.007 0.000 0.752 114 E HN 0.427 nan 8.360 nan 0.000 0.466 115 R N 0.754 121.261 120.500 0.012 0.000 2.115 115 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 115 R C 2.057 178.364 176.300 0.011 0.000 1.111 115 R CA 0.849 56.958 56.100 0.016 0.000 0.976 115 R CB -0.191 30.122 30.300 0.022 0.000 0.870 115 R HN 0.257 nan 8.270 nan 0.000 0.445 116 E N 1.081 121.287 120.200 0.010 0.000 2.077 116 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 116 E C 1.869 178.467 176.600 -0.003 0.000 0.989 116 E CA 1.086 57.490 56.400 0.006 0.000 0.800 116 E CB -0.072 29.640 29.700 0.020 0.000 0.746 116 E HN 0.341 nan 8.360 nan 0.000 0.452 117 K N 0.735 121.137 120.400 0.003 0.000 2.097 117 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 117 K C 2.294 178.901 176.600 0.011 0.000 1.049 117 K CA 1.196 57.487 56.287 0.007 0.000 0.933 117 K CB -0.119 32.385 32.500 0.007 0.000 0.717 117 K HN 0.120 nan 8.250 nan 0.000 0.442 118 Q N 1.064 120.871 119.800 0.012 0.000 2.084 118 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 118 Q C 2.197 178.210 176.000 0.021 0.000 0.978 118 Q CA 1.177 56.991 55.803 0.020 0.000 0.844 118 Q CB -0.056 28.693 28.738 0.018 0.000 0.898 118 Q HN 0.213 nan 8.270 nan 0.000 0.426 119 L N 0.455 121.679 121.223 0.001 0.000 2.079 119 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 119 L C 1.602 178.442 176.870 -0.049 0.000 1.081 119 L CA 1.693 56.523 54.840 -0.017 0.000 0.752 119 L CB -0.137 41.895 42.059 -0.044 0.000 0.896 119 L HN 0.293 nan 8.230 nan 0.000 0.433 120 L N -1.077 120.090 121.223 -0.095 0.000 2.653 120 L HA 0.106 4.446 4.340 -0.000 0.000 0.231 120 L C 1.911 178.847 176.870 0.110 0.000 1.153 120 L CA -0.117 54.612 54.840 -0.185 0.000 0.933 120 L CB -0.393 41.491 42.059 -0.293 0.000 1.175 120 L HN 0.285 nan 8.230 nan 0.000 0.473 121 E N 0.855 121.123 120.200 0.114 0.000 2.086 121 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 121 E C 1.145 177.844 176.600 0.164 0.000 1.012 121 E CA 1.402 57.872 56.400 0.118 0.000 0.812 121 E CB 0.155 29.904 29.700 0.083 0.000 0.743 121 E HN 0.432 nan 8.360 nan 0.000 0.453 122 E N -0.229 120.112 120.200 0.235 0.000 2.476 122 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 122 E C -0.442 176.220 176.600 0.105 0.000 1.064 122 E CA 0.224 56.707 56.400 0.139 0.000 0.866 122 E CB -0.057 29.682 29.700 0.065 0.000 0.952 122 E HN 0.118 nan 8.360 nan 0.000 0.492 123 F N 2.092 122.044 119.950 0.003 0.000 2.410 123 F HA 0.177 4.704 4.527 -0.000 0.000 0.349 123 F C 1.242 177.049 175.800 0.011 0.000 1.117 123 F CA -0.869 57.132 58.000 0.002 0.000 1.104 123 F CB 0.851 39.850 39.000 -0.002 0.000 1.122 123 F HN -0.286 nan 8.300 nan 0.000 0.483 124 E N 2.500 122.768 120.200 0.113 0.000 2.410 124 E HA 0.005 4.355 4.350 -0.000 0.000 0.255 124 E C 1.006 177.683 176.600 0.128 0.000 1.194 124 E CA -0.049 56.405 56.400 0.090 0.000 0.955 124 E CB 0.560 30.283 29.700 0.038 0.000 0.988 124 E HN 0.546 nan 8.360 nan 0.000 0.461 125 E N 0.781 121.039 120.200 0.096 0.000 2.077 125 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 125 E C 1.753 178.415 176.600 0.104 0.000 0.989 125 E CA 1.412 57.871 56.400 0.100 0.000 0.800 125 E CB -0.310 29.432 29.700 0.070 0.000 0.746 125 E HN 0.562 nan 8.360 nan 0.000 0.452 126 A N 1.492 124.359 122.820 0.079 0.000 1.933 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 126 A C 2.044 179.681 177.584 0.088 0.000 1.175 126 A CA 1.602 53.680 52.037 0.069 0.000 0.628 126 A CB -0.422 18.604 19.000 0.042 0.000 0.814 126 A HN 0.242 nan 8.150 nan 0.000 0.444 127 E N -0.149 120.114 120.200 0.104 0.000 2.072 127 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 127 E C 2.028 178.778 176.600 0.250 0.000 0.985 127 E CA 1.158 57.641 56.400 0.139 0.000 0.801 127 E CB -0.151 29.592 29.700 0.072 0.000 0.750 127 E HN 0.573 nan 8.360 nan 0.000 0.452 128 K N 0.865 121.427 120.400 0.270 0.000 2.032 128 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 128 K C 1.792 178.514 176.600 0.204 0.000 1.048 128 K CA 1.499 57.898 56.287 0.187 0.000 0.927 128 K CB -0.096 32.528 32.500 0.207 0.000 0.712 128 K HN 0.060 nan 8.250 nan 0.000 0.441 129 D N 0.763 121.281 120.400 0.196 0.000 2.116 129 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 129 D C 2.115 178.501 176.300 0.144 0.000 0.998 129 D CA 1.129 55.239 54.000 0.183 0.000 0.836 129 D CB -0.148 40.723 40.800 0.118 0.000 0.951 129 D HN 0.125 nan 8.370 nan 0.000 0.449 130 Q N 0.004 119.864 119.800 0.099 0.000 2.084 130 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 130 Q C 2.377 178.398 176.000 0.034 0.000 0.978 130 Q CA 0.444 56.286 55.803 0.064 0.000 0.844 130 Q CB -0.616 28.153 28.738 0.051 0.000 0.898 130 Q HN 0.292 nan 8.270 nan 0.000 0.426 131 L N -0.042 121.175 121.223 -0.010 0.000 2.013 131 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 131 L C 2.005 178.741 176.870 -0.225 0.000 1.073 131 L CA 1.806 56.548 54.840 -0.163 0.000 0.753 131 L CB -0.713 41.139 42.059 -0.345 0.000 0.890 131 L HN 0.049 nan 8.230 nan 0.000 0.432 132 F N -0.777 119.186 119.950 0.022 0.000 2.325 132 F HA -0.051 4.475 4.527 -0.000 0.000 0.299 132 F C 2.289 178.097 175.800 0.013 0.000 1.090 132 F CA 1.005 59.010 58.000 0.009 0.000 1.392 132 F CB -0.572 38.429 39.000 0.001 0.000 1.053 132 F HN 0.040 nan 8.300 nan 0.000 0.521 133 I N -0.383 120.286 120.570 0.164 0.000 2.179 133 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 133 I C 2.241 178.397 176.117 0.065 0.000 1.088 133 I CA 1.323 62.683 61.300 0.100 0.000 1.357 133 I CB -0.441 37.603 38.000 0.074 0.000 1.051 133 I HN 0.095 nan 8.210 nan 0.000 0.409 134 L N -0.079 121.168 121.223 0.041 0.000 2.056 134 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 134 L C 2.498 179.379 176.870 0.019 0.000 1.078 134 L CA 1.143 55.995 54.840 0.019 0.000 0.749 134 L CB -0.489 41.572 42.059 0.003 0.000 0.901 134 L HN 0.264 nan 8.230 nan 0.000 0.433 135 L N 0.017 121.253 121.223 0.021 0.000 2.083 135 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 135 L C 2.719 179.623 176.870 0.056 0.000 1.083 135 L CA 1.329 56.189 54.840 0.033 0.000 0.752 135 L CB -0.455 41.631 42.059 0.045 0.000 0.899 135 L HN 0.278 nan 8.230 nan 0.000 0.433 136 K N 0.687 121.134 120.400 0.078 0.000 2.057 136 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 136 K C 2.099 178.721 176.600 0.037 0.000 1.050 136 K CA 1.299 57.623 56.287 0.063 0.000 0.935 136 K CB 0.094 32.636 32.500 0.070 0.000 0.715 136 K HN 0.191 nan 8.250 nan 0.000 0.439 137 K N 0.588 121.007 120.400 0.032 0.000 2.063 137 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 137 K C 2.144 178.751 176.600 0.011 0.000 1.048 137 K CA 1.563 57.861 56.287 0.018 0.000 0.928 137 K CB -0.165 32.344 32.500 0.015 0.000 0.713 137 K HN 0.157 nan 8.250 nan 0.000 0.442 138 L N 0.494 121.723 121.223 0.010 0.000 2.056 138 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 138 L C 2.551 179.423 176.870 0.003 0.000 1.078 138 L CA 1.247 56.087 54.840 0.001 0.000 0.749 138 L CB -0.344 41.713 42.059 -0.003 0.000 0.901 138 L HN 0.140 nan 8.230 nan 0.000 0.433 139 R N -0.155 120.353 120.500 0.012 0.000 2.075 139 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 139 R C 2.123 178.427 176.300 0.006 0.000 1.126 139 R CA 1.296 57.402 56.100 0.011 0.000 0.963 139 R CB -0.430 29.884 30.300 0.022 0.000 0.858 139 R HN 0.402 nan 8.270 nan 0.000 0.435 140 N N 1.018 119.723 118.700 0.009 0.000 2.104 140 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 140 N C 1.639 177.149 175.510 0.001 0.000 1.024 140 N CA 1.271 54.325 53.050 0.005 0.000 0.853 140 N CB -0.157 38.335 38.487 0.008 0.000 1.008 140 N HN 0.041 nan 8.380 nan 0.000 0.424 141 K N 1.034 121.433 120.400 -0.001 0.000 2.062 141 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 141 K C 1.773 178.368 176.600 -0.008 0.000 1.051 141 K CA 0.562 56.846 56.287 -0.005 0.000 0.941 141 K CB -0.476 32.019 32.500 -0.008 0.000 0.719 141 K HN -0.088 nan 8.250 nan 0.000 0.440 142 V N 1.878 121.786 119.914 -0.009 0.000 2.392 142 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 142 V C 1.525 177.613 176.094 -0.012 0.000 1.059 142 V CA 2.211 64.503 62.300 -0.012 0.000 1.051 142 V CB -0.592 31.223 31.823 -0.014 0.000 0.658 142 V HN 0.378 nan 8.190 nan 0.000 0.455 143 D N -0.410 119.985 120.400 -0.009 0.000 2.182 143 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 143 D C 1.432 177.727 176.300 -0.009 0.000 0.986 143 D CA 0.915 54.910 54.000 -0.009 0.000 0.847 143 D CB -0.078 40.718 40.800 -0.007 0.000 0.942 143 D HN 0.600 nan 8.370 nan 0.000 0.467 144 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 144 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 144 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481