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 2vxj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.194 0.000 1.274 1 A CA 0.000 52.113 52.037 0.126 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 W N 1.726 123.038 121.300 0.019 0.000 3.022 2 W HA 0.735 5.395 4.660 0.000 0.000 0.335 2 W C -0.874 175.657 176.519 0.021 0.000 1.133 2 W CA -0.324 57.033 57.345 0.020 0.000 1.219 2 W CB 1.633 31.106 29.460 0.022 0.000 1.409 2 W HN 0.852 nan 8.180 nan 0.000 0.507 3 K N 4.325 124.162 120.400 -0.939 0.000 2.482 3 K HA 0.784 5.104 4.320 0.000 0.000 0.251 3 K C -0.568 175.101 176.600 -1.551 0.000 0.936 3 K CA -0.572 55.145 56.287 -0.951 0.000 0.791 3 K CB 1.719 33.966 32.500 -0.422 0.000 1.213 3 K HN 0.802 nan 8.250 nan 0.000 0.428 4 G N 1.930 109.908 108.800 -1.371 0.000 2.349 4 G HA2 0.200 4.161 3.960 0.000 0.000 0.294 4 G HA3 0.200 4.161 3.960 0.000 0.000 0.294 4 G C -1.921 172.898 174.900 -0.135 0.000 1.380 4 G CA -0.705 43.959 45.100 -0.727 0.000 0.811 4 G HN 0.491 nan 8.290 nan 0.000 0.519 5 E N -0.908 119.319 120.200 0.045 0.000 2.231 5 E HA 0.602 4.952 4.350 0.000 0.000 0.277 5 E C -0.535 176.190 176.600 0.207 0.000 0.999 5 E CA -0.377 56.095 56.400 0.120 0.000 0.827 5 E CB 1.825 31.560 29.700 0.057 0.000 1.101 5 E HN 0.373 nan 8.360 nan 0.000 0.393 6 V N 5.422 125.459 119.914 0.205 0.000 2.304 6 V HA 0.277 4.397 4.120 0.000 0.000 0.278 6 V C -0.630 175.507 176.094 0.073 0.000 1.018 6 V CA -0.824 61.590 62.300 0.191 0.000 0.814 6 V CB 0.691 32.682 31.823 0.279 0.000 1.021 6 V HN 0.579 nan 8.190 nan 0.000 0.440 7 L N 3.540 124.780 121.223 0.028 0.000 2.349 7 L HA 0.447 4.787 4.340 0.000 0.000 0.275 7 L C 1.606 178.407 176.870 -0.116 0.000 1.115 7 L CA 0.738 55.541 54.840 -0.063 0.000 0.820 7 L CB 1.250 43.289 42.059 -0.032 0.000 1.135 7 L HN 0.681 nan 8.230 nan 0.000 0.445 8 A N 3.190 125.805 122.820 -0.341 0.000 1.978 8 A HA -0.192 4.129 4.320 0.000 0.000 0.220 8 A C 1.606 179.111 177.584 -0.132 0.000 1.170 8 A CA 1.813 53.439 52.037 -0.684 0.000 0.636 8 A CB -0.689 17.678 19.000 -1.056 0.000 0.810 8 A HN 0.911 nan 8.150 nan 0.000 0.448 9 N N -0.377 118.307 118.700 -0.027 0.000 2.336 9 N HA -0.029 4.711 4.740 0.000 0.000 0.189 9 N C -0.082 175.495 175.510 0.112 0.000 1.113 9 N CA 0.149 53.274 53.050 0.124 0.000 0.858 9 N CB -0.659 37.855 38.487 0.044 0.000 0.970 9 N HN 0.246 nan 8.380 nan 0.000 0.471 10 N N 1.667 120.399 118.700 0.054 0.000 2.663 10 N HA -0.003 4.737 4.740 0.000 0.000 0.250 10 N C 0.682 176.066 175.510 -0.209 0.000 1.129 10 N CA -0.056 52.969 53.050 -0.041 0.000 0.995 10 N CB 0.451 38.934 38.487 -0.008 0.000 1.324 10 N HN 0.368 nan 8.380 nan 0.000 0.512 11 E N 2.726 122.651 120.200 -0.458 0.000 2.153 11 E HA -0.170 4.181 4.350 0.000 0.000 0.194 11 E C 1.295 177.606 176.600 -0.482 0.000 0.988 11 E CA 1.179 56.989 56.400 -0.985 0.000 0.811 11 E CB 0.133 29.337 29.700 -0.826 0.000 0.746 11 E HN 0.645 nan 8.360 nan 0.000 0.466 12 A N 0.522 123.193 122.820 -0.248 0.000 2.014 12 A HA 0.246 4.566 4.320 0.000 0.000 0.218 12 A C 1.223 178.745 177.584 -0.104 0.000 1.163 12 A CA 1.226 53.177 52.037 -0.144 0.000 0.652 12 A CB -0.576 18.370 19.000 -0.091 0.000 0.808 12 A HN 0.502 nan 8.150 nan 0.000 0.449 13 G N -1.789 106.960 108.800 -0.086 0.000 2.612 13 G HA2 0.153 4.114 3.960 0.000 0.000 0.686 13 G HA3 0.153 4.114 3.960 0.000 0.000 0.686 13 G C -0.711 174.178 174.900 -0.018 0.000 1.274 13 G CA -0.100 44.980 45.100 -0.033 0.000 0.849 13 G HN 0.773 nan 8.290 nan 0.000 0.595 14 Q N -0.210 119.590 119.800 0.000 0.000 2.398 14 Q HA 0.593 4.933 4.340 0.000 0.000 0.251 14 Q C 0.214 176.161 176.000 -0.088 0.000 0.999 14 Q CA -0.506 55.302 55.803 0.009 0.000 0.874 14 Q CB 1.400 30.198 28.738 0.101 0.000 1.215 14 Q HN 1.557 nan 8.270 nan 0.000 0.470 15 V N 4.749 124.610 119.914 -0.088 0.000 2.740 15 V HA 0.412 4.532 4.120 0.000 0.000 0.303 15 V C 0.038 175.949 176.094 -0.306 0.000 1.054 15 V CA 0.773 62.974 62.300 -0.164 0.000 1.106 15 V CB 0.892 32.658 31.823 -0.095 0.000 0.957 15 V HN 1.039 nan 8.190 nan 0.000 0.486 16 T N 2.235 116.465 114.554 -0.540 0.000 2.937 16 T HA 0.390 4.740 4.350 0.000 0.000 0.283 16 T C 0.945 175.350 174.700 -0.492 0.000 1.012 16 T CA 0.019 61.487 62.100 -1.053 0.000 0.997 16 T CB 1.472 69.436 68.868 -1.506 0.000 1.136 16 T HN 0.964 nan 8.240 nan 0.000 0.551 17 S N -0.175 115.297 115.700 -0.380 0.000 2.593 17 S HA 0.196 4.666 4.470 0.000 0.000 0.217 17 S C 0.651 175.228 174.600 -0.037 0.000 0.966 17 S CA -0.532 57.646 58.200 -0.037 0.000 0.914 17 S CB -0.512 62.803 63.200 0.191 0.000 0.776 17 S HN 0.625 nan 8.310 nan 0.000 0.523 18 I N 2.822 123.322 120.570 -0.118 0.000 2.337 18 I HA 0.372 4.542 4.170 0.000 0.000 0.291 18 I C -0.186 175.919 176.117 -0.020 0.000 1.046 18 I CA -0.868 60.413 61.300 -0.032 0.000 1.324 18 I CB 0.446 38.438 38.000 -0.014 0.000 1.409 18 I HN 0.233 nan 8.210 nan 0.000 0.494 19 I N 7.390 127.967 120.570 0.011 0.000 2.306 19 I HA 0.144 4.315 4.170 0.000 0.000 0.288 19 I C -0.256 175.893 176.117 0.053 0.000 1.036 19 I CA -0.790 60.527 61.300 0.029 0.000 1.221 19 I CB 0.696 38.701 38.000 0.009 0.000 1.385 19 I HN 0.401 nan 8.210 nan 0.000 0.472 20 Y N 8.023 128.327 120.300 0.007 0.000 2.496 20 Y HA 0.182 4.732 4.550 0.000 0.000 0.334 20 Y C 0.064 175.976 175.900 0.020 0.000 1.080 20 Y CA 0.098 58.216 58.100 0.032 0.000 1.355 20 Y CB 0.267 38.768 38.460 0.069 0.000 1.193 20 Y HN 0.522 nan 8.280 nan 0.000 0.523 21 N N 7.497 125.925 118.700 -0.454 0.000 2.384 21 N HA 0.332 5.072 4.740 0.000 0.000 0.301 21 N C -2.930 172.361 175.510 -0.366 0.000 1.133 21 N CA -1.931 50.956 53.050 -0.272 0.000 0.853 21 N CB 1.420 39.797 38.487 -0.183 0.000 1.241 21 N HN 0.373 nan 8.380 nan 0.000 0.502 22 P HA 0.017 nan 4.420 nan 0.000 0.260 22 P C 0.892 178.117 177.300 -0.125 0.000 1.172 22 P CA 0.999 64.061 63.100 -0.064 0.000 0.760 22 P CB 0.131 31.818 31.700 -0.022 0.000 0.773 23 G N 2.265 111.004 108.800 -0.101 0.000 2.217 23 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 23 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 23 G C -0.046 174.767 174.900 -0.144 0.000 0.990 23 G CA -0.307 44.734 45.100 -0.099 0.000 0.627 23 G HN 0.498 nan 8.290 nan 0.000 0.522 24 D N 0.654 120.862 120.400 -0.319 0.000 2.455 24 D HA 0.426 5.066 4.640 0.000 0.000 0.241 24 D C 0.594 176.853 176.300 -0.068 0.000 1.138 24 D CA 0.257 54.068 54.000 -0.316 0.000 0.877 24 D CB 1.704 42.132 40.800 -0.620 0.000 1.187 24 D HN 0.216 nan 8.370 nan 0.000 0.451 25 V N 3.664 123.574 119.914 -0.007 0.000 2.427 25 V HA 0.461 4.581 4.120 0.000 0.000 0.286 25 V C 0.473 176.640 176.094 0.122 0.000 1.034 25 V CA -0.719 61.623 62.300 0.070 0.000 0.893 25 V CB 1.130 32.952 31.823 -0.001 0.000 0.982 25 V HN 0.370 nan 8.190 nan 0.000 0.452 26 I N 1.198 121.911 120.570 0.237 0.000 2.828 26 I HA 0.822 4.992 4.170 0.000 0.000 0.302 26 I C -0.510 175.693 176.117 0.144 0.000 1.101 26 I CA -0.378 61.048 61.300 0.210 0.000 1.031 26 I CB 2.745 40.927 38.000 0.303 0.000 1.231 26 I HN 0.426 nan 8.210 nan 0.000 0.427 27 T N 5.918 120.514 114.554 0.071 0.000 2.824 27 T HA 0.664 5.014 4.350 0.000 0.000 0.282 27 T C -0.419 174.313 174.700 0.054 0.000 0.993 27 T CA -0.331 61.791 62.100 0.037 0.000 0.967 27 T CB 1.461 70.312 68.868 -0.027 0.000 0.960 27 T HN 0.422 nan 8.240 nan 0.000 0.441 28 I N 2.653 123.246 120.570 0.038 0.000 2.509 28 I HA 0.613 4.783 4.170 0.000 0.000 0.293 28 I C -0.831 175.304 176.117 0.031 0.000 1.020 28 I CA -1.155 60.161 61.300 0.027 0.000 1.088 28 I CB 2.199 40.177 38.000 -0.037 0.000 1.267 28 I HN 0.240 nan 8.210 nan 0.000 0.430 29 V N 4.605 124.542 119.914 0.038 0.000 2.531 29 V HA 0.766 4.887 4.120 0.000 0.000 0.301 29 V C -0.216 175.879 176.094 0.001 0.000 1.034 29 V CA -0.490 61.820 62.300 0.017 0.000 0.865 29 V CB 1.707 33.549 31.823 0.033 0.000 0.995 29 V HN 0.837 nan 8.190 nan 0.000 0.424 30 A N 3.687 126.475 122.820 -0.054 0.000 2.371 30 A HA 1.032 5.353 4.320 0.000 0.000 0.311 30 A C -0.346 177.150 177.584 -0.147 0.000 1.068 30 A CA -0.137 51.844 52.037 -0.093 0.000 0.744 30 A CB 1.797 20.683 19.000 -0.191 0.000 1.239 30 A HN 1.551 nan 8.150 nan 0.000 0.435 31 A N 0.812 123.578 122.820 -0.090 0.000 2.556 31 A HA 1.032 5.352 4.320 0.000 0.000 0.294 31 A C 0.120 177.727 177.584 0.039 0.000 1.091 31 A CA 0.018 51.996 52.037 -0.098 0.000 0.704 31 A CB 1.250 20.223 19.000 -0.044 0.000 1.300 31 A HN 2.860 nan 8.150 nan 0.000 0.406 32 G N -1.392 107.359 108.800 -0.082 0.000 2.343 32 G HA2 0.275 4.235 3.960 0.000 0.000 0.562 32 G HA3 0.275 4.235 3.960 0.000 0.000 0.562 32 G C -1.662 173.118 174.900 -0.200 0.000 1.269 32 G CA -0.417 44.691 45.100 0.013 0.000 1.011 32 G HN 1.375 nan 8.290 nan 0.000 0.498 33 W N -0.005 121.456 121.300 0.267 0.000 2.839 33 W HA 0.780 5.441 4.660 0.000 0.000 0.334 33 W C 0.199 176.713 176.519 -0.008 0.000 1.064 33 W CA 0.037 57.494 57.345 0.187 0.000 1.236 33 W CB 2.484 31.988 29.460 0.075 0.000 1.405 33 W HN 1.319 nan 8.180 nan 0.000 0.478 34 A N 1.752 124.720 122.820 0.246 0.000 2.594 34 A HA 0.860 5.181 4.320 0.000 0.000 0.291 34 A C -1.329 176.437 177.584 0.305 0.000 1.105 34 A CA -0.725 51.316 52.037 0.005 0.000 0.694 34 A CB 2.065 20.763 19.000 -0.504 0.000 1.291 34 A HN 0.386 nan 8.150 nan 0.000 0.410 35 S N -0.981 114.820 115.700 0.168 0.000 2.536 35 S HA 0.556 5.027 4.470 0.000 0.000 0.287 35 S C -0.178 174.556 174.600 0.224 0.000 1.101 35 S CA -0.317 58.068 58.200 0.309 0.000 0.950 35 S CB 0.845 64.132 63.200 0.145 0.000 1.056 35 S HN 1.325 nan 8.310 nan 0.000 0.481 36 Y N 2.313 122.768 120.300 0.259 0.000 2.490 36 Y HA 0.594 5.145 4.550 0.000 0.000 0.281 36 Y C 1.256 177.175 175.900 0.032 0.000 1.174 36 Y CA 0.336 58.518 58.100 0.136 0.000 1.295 36 Y CB -0.172 38.284 38.460 -0.007 0.000 1.062 36 Y HN 0.772 nan 8.280 nan 0.000 0.522 37 G N -0.693 107.973 108.800 -0.223 0.000 4.366 37 G HA2 -0.019 3.941 3.960 0.000 0.000 0.194 37 G HA3 -0.019 3.941 3.960 0.000 0.000 0.194 37 G C -2.291 172.510 174.900 -0.164 0.000 1.275 37 G CA -0.431 44.569 45.100 -0.167 0.000 0.847 37 G HN 0.227 nan 8.290 nan 0.000 0.299 38 P HA 0.235 nan 4.420 nan 0.000 0.271 38 P C 1.268 178.532 177.300 -0.061 0.000 1.233 38 P CA 1.092 64.136 63.100 -0.094 0.000 0.789 38 P CB 0.805 32.506 31.700 0.001 0.000 0.951 39 T N -2.577 111.939 114.554 -0.063 0.000 2.962 39 T HA -0.091 4.259 4.350 0.000 0.000 0.270 39 T C 0.792 175.400 174.700 -0.153 0.000 1.088 39 T CA 0.763 62.810 62.100 -0.088 0.000 1.127 39 T CB -0.428 68.394 68.868 -0.077 0.000 0.883 39 T HN 0.362 nan 8.240 nan 0.000 0.493 40 Q N 0.773 120.439 119.800 -0.222 0.000 2.471 40 Q HA 0.390 4.730 4.340 0.000 0.000 0.223 40 Q C -0.247 175.397 176.000 -0.594 0.000 1.045 40 Q CA 0.069 55.582 55.803 -0.483 0.000 0.956 40 Q CB 0.587 28.909 28.738 -0.692 0.000 1.249 40 Q HN 0.348 nan 8.270 nan 0.000 0.549 41 K N 0.355 120.343 120.400 -0.688 0.000 2.443 41 K HA 0.475 4.796 4.320 0.000 0.000 0.251 41 K C -1.236 175.198 176.600 -0.276 0.000 0.972 41 K CA -0.662 55.458 56.287 -0.278 0.000 0.833 41 K CB 1.894 34.425 32.500 0.051 0.000 1.317 41 K HN 0.525 nan 8.250 nan 0.000 0.441 42 W N 0.084 121.664 121.300 0.467 0.000 2.864 42 W HA 0.342 5.003 4.660 0.000 0.000 0.343 42 W C 0.374 177.136 176.519 0.405 0.000 1.109 42 W CA -0.996 56.624 57.345 0.458 0.000 1.192 42 W CB 1.814 31.469 29.460 0.324 0.000 1.426 42 W HN 0.760 nan 8.180 nan 0.000 0.529 43 G N 1.649 110.611 108.800 0.269 0.000 2.631 43 G HA2 0.147 4.107 3.960 0.000 0.000 0.271 43 G HA3 0.147 4.107 3.960 0.000 0.000 0.271 43 G C -1.584 173.358 174.900 0.071 0.000 1.302 43 G CA -0.611 44.447 45.100 -0.071 0.000 1.002 43 G HN 0.162 nan 8.290 nan 0.000 0.519 44 P HA -0.026 nan 4.420 nan 0.000 0.234 44 P C 1.103 178.256 177.300 -0.245 0.000 1.167 44 P CA 0.908 63.529 63.100 -0.797 0.000 0.763 44 P CB 0.211 31.271 31.700 -1.066 0.000 0.835 45 Q N -0.625 119.128 119.800 -0.078 0.000 2.451 45 Q HA 0.210 4.550 4.340 0.000 0.000 0.206 45 Q C 1.209 177.316 176.000 0.179 0.000 0.947 45 Q CA 0.451 56.286 55.803 0.053 0.000 0.937 45 Q CB -0.203 28.592 28.738 0.094 0.000 1.025 45 Q HN 0.212 nan 8.270 nan 0.000 0.511 46 G N 1.906 110.814 108.800 0.180 0.000 2.593 46 G HA2 -0.266 3.695 3.960 0.000 0.000 0.237 46 G HA3 -0.266 3.695 3.960 0.000 0.000 0.237 46 G C -0.968 173.929 174.900 -0.006 0.000 1.312 46 G CA -0.193 44.984 45.100 0.129 0.000 0.896 46 G HN 0.314 nan 8.290 nan 0.000 0.574 47 D N 0.826 121.005 120.400 -0.369 0.000 2.443 47 D HA 0.359 4.999 4.640 0.000 0.000 0.221 47 D C 1.877 177.744 176.300 -0.722 0.000 1.097 47 D CA -0.296 53.305 54.000 -0.665 0.000 0.865 47 D CB 0.485 40.638 40.800 -1.079 0.000 1.034 47 D HN 0.647 nan 8.370 nan 0.000 0.511 48 R N 2.514 122.542 120.500 -0.787 0.000 2.285 48 R HA -0.001 4.339 4.340 0.000 0.000 0.213 48 R C 0.481 176.343 176.300 -0.729 0.000 1.068 48 R CA 0.884 56.140 56.100 -1.407 0.000 1.004 48 R CB 0.039 29.916 30.300 -0.705 0.000 0.873 48 R HN 0.337 nan 8.270 nan 0.000 0.467 49 E N -0.015 119.976 120.200 -0.349 0.000 2.472 49 E HA 0.004 4.355 4.350 0.000 0.000 0.196 49 E C -0.563 175.998 176.600 -0.065 0.000 1.033 49 E CA -0.108 56.212 56.400 -0.133 0.000 0.886 49 E CB 0.259 29.954 29.700 -0.009 0.000 0.944 49 E HN 0.311 nan 8.360 nan 0.000 0.492 50 H N 1.938 120.857 119.070 -0.253 0.000 2.489 50 H HA 0.179 4.735 4.556 0.000 0.000 0.322 50 H C -2.156 173.088 175.328 -0.142 0.000 1.091 50 H CA -2.395 53.533 56.048 -0.200 0.000 1.291 50 H CB 0.759 30.313 29.762 -0.346 0.000 1.436 50 H HN -0.108 nan 8.280 nan 0.000 0.480 51 P HA 0.049 nan 4.420 nan 0.000 0.272 51 P C -0.507 176.634 177.300 -0.264 0.000 1.223 51 P CA -0.381 62.549 63.100 -0.283 0.000 0.784 51 P CB 0.868 32.409 31.700 -0.264 0.000 0.923 52 D N 1.547 121.884 120.400 -0.104 0.000 2.352 52 D HA 0.026 4.666 4.640 0.000 0.000 0.245 52 D C 0.117 176.390 176.300 -0.044 0.000 1.224 52 D CA 0.198 54.175 54.000 -0.038 0.000 0.879 52 D CB 0.350 41.176 40.800 0.043 0.000 1.057 52 D HN 0.229 nan 8.370 nan 0.000 0.491 53 Q N 2.104 121.876 119.800 -0.047 0.000 2.201 53 Q HA 0.366 4.706 4.340 0.000 0.000 0.236 53 Q C 0.594 176.607 176.000 0.021 0.000 0.857 53 Q CA -0.309 55.477 55.803 -0.027 0.000 1.025 53 Q CB 0.902 29.615 28.738 -0.041 0.000 1.124 53 Q HN 0.681 nan 8.270 nan 0.000 0.473 54 G N 0.843 109.687 108.800 0.074 0.000 2.245 54 G HA2 -0.168 3.792 3.960 0.000 0.000 0.130 54 G HA3 -0.168 3.792 3.960 0.000 0.000 0.130 54 G C -0.233 174.710 174.900 0.071 0.000 1.040 54 G CA -0.699 44.478 45.100 0.128 0.000 0.713 54 G HN 0.229 nan 8.290 nan 0.000 0.488 55 L N 0.468 121.708 121.223 0.029 0.000 2.467 55 L HA 0.307 4.647 4.340 0.000 0.000 0.270 55 L C 2.464 179.197 176.870 -0.230 0.000 1.205 55 L CA -0.003 54.777 54.840 -0.100 0.000 0.828 55 L CB 0.438 42.431 42.059 -0.109 0.000 1.101 55 L HN 0.384 nan 8.230 nan 0.000 0.479 56 I N -1.105 119.383 120.570 -0.137 0.000 2.756 56 I HA -0.046 4.124 4.170 0.000 0.000 0.262 56 I C 0.763 176.730 176.117 -0.249 0.000 1.225 56 I CA 0.538 61.754 61.300 -0.140 0.000 1.472 56 I CB -0.088 37.904 38.000 -0.013 0.000 1.094 56 I HN 0.430 nan 8.210 nan 0.000 0.454 57 C N 2.253 121.380 119.300 -0.288 0.000 2.478 57 C HA 0.426 4.887 4.460 0.000 0.000 0.334 57 C C 1.299 176.128 174.990 -0.267 0.000 1.106 57 C CA -0.604 58.253 59.018 -0.268 0.000 1.363 57 C CB 0.209 27.857 27.740 -0.153 0.000 1.941 57 C HN 0.382 nan 8.230 nan 0.000 0.436 58 H N 1.401 120.435 119.070 -0.061 0.000 2.559 58 H HA 0.020 4.576 4.556 0.000 0.000 0.273 58 H C 0.779 176.048 175.328 -0.099 0.000 1.000 58 H CA 0.922 56.928 56.048 -0.070 0.000 1.195 58 H CB 0.197 29.927 29.762 -0.052 0.000 1.368 58 H HN 0.695 nan 8.280 nan 0.000 0.592 59 D N 0.157 120.533 120.400 -0.040 0.000 2.339 59 D HA 0.300 4.940 4.640 0.000 0.000 0.217 59 D C 0.610 176.800 176.300 -0.183 0.000 1.050 59 D CA 0.181 54.127 54.000 -0.090 0.000 0.856 59 D CB 0.615 41.374 40.800 -0.068 0.000 0.922 59 D HN 0.301 nan 8.370 nan 0.000 0.518 60 A N -0.399 122.298 122.820 -0.205 0.000 2.593 60 A HA 0.581 4.902 4.320 0.000 0.000 0.290 60 A C -1.031 176.414 177.584 -0.232 0.000 1.126 60 A CA -0.687 51.179 52.037 -0.285 0.000 0.695 60 A CB 0.872 19.760 19.000 -0.187 0.000 1.290 60 A HN -0.118 nan 8.150 nan 0.000 0.414 61 F N -0.033 119.850 119.950 -0.112 0.000 2.406 61 F HA 0.401 4.928 4.527 0.000 0.000 0.327 61 F C 1.349 177.013 175.800 -0.227 0.000 1.153 61 F CA -0.737 57.175 58.000 -0.147 0.000 1.218 61 F CB 0.564 39.484 39.000 -0.133 0.000 1.215 61 F HN 0.627 nan 8.300 nan 0.000 0.570 62 C N 2.320 121.584 119.300 -0.061 0.000 2.611 62 C HA 0.394 4.854 4.460 0.000 0.000 0.416 62 C C 1.394 176.117 174.990 -0.446 0.000 1.366 62 C CA 0.815 59.620 59.018 -0.356 0.000 1.761 62 C CB -1.156 26.271 27.740 -0.521 0.000 2.619 62 C HN 1.181 nan 8.230 nan 0.000 0.606 63 G N 4.024 112.506 108.800 -0.530 0.000 2.162 63 G HA2 0.002 3.962 3.960 0.000 0.000 0.260 63 G HA3 0.002 3.962 3.960 0.000 0.000 0.260 63 G C 0.211 174.996 174.900 -0.193 0.000 0.976 63 G CA 0.374 45.193 45.100 -0.468 0.000 0.655 63 G HN 1.736 nan 8.290 nan 0.000 0.533 64 A N -0.539 122.173 122.820 -0.180 0.000 2.304 64 A HA 0.772 5.092 4.320 0.000 0.000 0.271 64 A C 0.306 177.879 177.584 -0.017 0.000 1.091 64 A CA -0.116 51.895 52.037 -0.044 0.000 0.812 64 A CB 0.915 19.882 19.000 -0.055 0.000 1.056 64 A HN 1.446 nan 8.150 nan 0.000 0.489 65 L N 2.716 123.942 121.223 0.005 0.000 2.319 65 L HA 0.550 4.890 4.340 0.000 0.000 0.280 65 L C 0.067 176.913 176.870 -0.039 0.000 1.099 65 L CA 0.290 55.163 54.840 0.056 0.000 0.828 65 L CB 0.904 42.936 42.059 -0.045 0.000 1.150 65 L HN 0.787 nan 8.230 nan 0.000 0.442 66 V N 3.438 123.342 119.914 -0.016 0.000 3.158 66 V HA 0.759 4.879 4.120 0.000 0.000 0.311 66 V C -0.444 175.611 176.094 -0.065 0.000 1.181 66 V CA -0.846 61.412 62.300 -0.070 0.000 1.054 66 V CB 1.921 33.699 31.823 -0.074 0.000 1.085 66 V HN 1.019 nan 8.190 nan 0.000 0.446 67 M N 0.390 119.927 119.600 -0.106 0.000 2.618 67 M HA 0.747 5.227 4.480 0.000 0.000 0.281 67 M C -1.489 174.754 176.300 -0.096 0.000 1.267 67 M CA -0.813 54.423 55.300 -0.107 0.000 0.845 67 M CB 2.696 35.201 32.600 -0.158 0.000 1.732 67 M HN 0.643 nan 8.290 nan 0.000 0.461 68 K N 1.408 121.758 120.400 -0.083 0.000 2.259 68 K HA 0.753 5.073 4.320 0.000 0.000 0.249 68 K C -1.454 175.106 176.600 -0.067 0.000 0.942 68 K CA -0.598 55.649 56.287 -0.067 0.000 0.816 68 K CB 2.792 35.261 32.500 -0.050 0.000 1.155 68 K HN 0.649 nan 8.250 nan 0.000 0.428 69 I N 2.374 122.916 120.570 -0.047 0.000 2.382 69 I HA 0.236 4.406 4.170 0.000 0.000 0.286 69 I C 0.872 176.989 176.117 -0.001 0.000 1.002 69 I CA -0.045 61.241 61.300 -0.023 0.000 1.135 69 I CB 1.237 39.217 38.000 -0.032 0.000 1.288 69 I HN 0.964 nan 8.210 nan 0.000 0.448 70 G N 6.258 115.060 108.800 0.003 0.000 2.622 70 G HA2 -0.323 3.638 3.960 0.000 0.000 0.307 70 G HA3 -0.323 3.638 3.960 0.000 0.000 0.307 70 G C 0.468 175.364 174.900 -0.007 0.000 1.226 70 G CA 0.198 45.301 45.100 0.005 0.000 0.997 70 G HN 0.646 nan 8.290 nan 0.000 0.551 71 N N 1.909 120.608 118.700 -0.002 0.000 2.453 71 N HA 0.317 5.057 4.740 0.000 0.000 0.270 71 N C 0.864 176.370 175.510 -0.007 0.000 1.195 71 N CA 0.743 53.789 53.050 -0.007 0.000 0.902 71 N CB 0.585 39.069 38.487 -0.004 0.000 1.186 71 N HN 0.865 nan 8.380 nan 0.000 0.510 72 S N -1.064 114.631 115.700 -0.008 0.000 2.617 72 S HA 0.488 4.958 4.470 0.000 0.000 0.259 72 S C 1.014 175.605 174.600 -0.015 0.000 1.301 72 S CA -0.585 57.610 58.200 -0.008 0.000 0.984 72 S CB 1.156 64.351 63.200 -0.008 0.000 0.954 72 S HN 0.171 nan 8.310 nan 0.000 0.572 73 G N 0.213 109.004 108.800 -0.013 0.000 2.621 73 G HA2 0.463 4.423 3.960 0.000 0.000 0.271 73 G HA3 0.463 4.423 3.960 0.000 0.000 0.271 73 G C 0.166 175.046 174.900 -0.034 0.000 1.236 73 G CA -0.292 44.795 45.100 -0.022 0.000 0.958 73 G HN 1.105 nan 8.290 nan 0.000 0.512 74 T N -1.805 112.720 114.554 -0.049 0.000 2.930 74 T HA 0.451 4.801 4.350 0.000 0.000 0.306 74 T C 0.043 174.704 174.700 -0.065 0.000 1.045 74 T CA -0.036 62.025 62.100 -0.064 0.000 1.134 74 T CB 0.680 69.500 68.868 -0.080 0.000 0.961 74 T HN 0.279 nan 8.240 nan 0.000 0.545 75 I N 3.679 124.198 120.570 -0.085 0.000 2.466 75 I HA 0.354 4.525 4.170 0.000 0.000 0.289 75 I C -2.481 173.549 176.117 -0.145 0.000 1.026 75 I CA -3.053 58.190 61.300 -0.095 0.000 1.078 75 I CB 2.576 40.513 38.000 -0.106 0.000 1.249 75 I HN 0.427 nan 8.210 nan 0.000 0.429 76 P HA 0.048 nan 4.420 nan 0.000 0.267 76 P C 0.336 177.504 177.300 -0.220 0.000 1.205 76 P CA 0.048 63.053 63.100 -0.157 0.000 0.765 76 P CB 1.020 32.638 31.700 -0.137 0.000 0.828 77 V N 1.702 121.492 119.914 -0.206 0.000 2.806 77 V HA -0.003 4.117 4.120 0.000 0.000 0.239 77 V C 1.096 177.081 176.094 -0.181 0.000 1.113 77 V CA 0.568 62.731 62.300 -0.229 0.000 1.137 77 V CB -0.883 30.821 31.823 -0.199 0.000 0.865 77 V HN 0.630 nan 8.190 nan 0.000 0.482 78 N N 0.643 119.245 118.700 -0.164 0.000 1.222 78 N HA -0.285 4.455 4.740 0.000 0.000 0.134 78 N C 1.464 176.856 175.510 -0.196 0.000 0.787 78 N CA 2.772 55.725 53.050 -0.160 0.000 0.929 78 N CB -1.409 37.008 38.487 -0.117 0.000 1.170 78 N HN 0.563 nan 8.380 nan 0.000 0.541 79 T N -1.412 113.049 114.554 -0.155 0.000 3.072 79 T HA 0.410 4.760 4.350 0.000 0.000 0.266 79 T C 1.020 175.651 174.700 -0.114 0.000 1.127 79 T CA 1.554 63.561 62.100 -0.155 0.000 1.107 79 T CB -0.312 68.490 68.868 -0.110 0.000 0.910 79 T HN 1.302 nan 8.240 nan 0.000 0.513 80 G N 0.124 108.861 108.800 -0.105 0.000 2.361 80 G HA2 0.346 4.306 3.960 0.000 0.000 0.331 80 G HA3 0.346 4.306 3.960 0.000 0.000 0.331 80 G C -2.106 172.757 174.900 -0.061 0.000 1.324 80 G CA -1.036 44.020 45.100 -0.074 0.000 0.984 80 G HN 0.422 nan 8.290 nan 0.000 0.586 81 L N -0.394 120.810 121.223 -0.033 0.000 2.410 81 L HA 0.688 5.028 4.340 0.000 0.000 0.270 81 L C -1.209 175.760 176.870 0.165 0.000 0.983 81 L CA -0.726 54.111 54.840 -0.005 0.000 0.822 81 L CB 2.392 44.310 42.059 -0.234 0.000 1.285 81 L HN 0.557 nan 8.230 nan 0.000 0.409 82 F N 3.845 123.850 119.950 0.091 0.000 2.382 82 F HA 0.468 4.995 4.527 0.000 0.000 0.361 82 F C 0.503 176.388 175.800 0.142 0.000 1.109 82 F CA -0.596 57.460 58.000 0.094 0.000 1.031 82 F CB 0.441 39.479 39.000 0.063 0.000 1.234 82 F HN 0.482 nan 8.300 nan 0.000 0.445 83 R N 3.244 123.547 120.500 -0.327 0.000 3.188 83 R HA -0.277 4.063 4.340 0.000 0.000 0.247 83 R C -1.271 175.066 176.300 0.061 0.000 0.918 83 R CA 0.683 56.654 56.100 -0.214 0.000 0.629 83 R CB -1.646 28.405 30.300 -0.416 0.000 1.087 83 R HN 0.692 nan 8.270 nan 0.000 0.462 84 W N 1.110 122.387 121.300 -0.038 0.000 2.417 84 W HA 0.484 5.144 4.660 0.000 0.000 0.317 84 W C -0.366 176.182 176.519 0.048 0.000 1.121 84 W CA -0.530 56.821 57.345 0.010 0.000 1.208 84 W CB 1.097 30.562 29.460 0.008 0.000 1.253 84 W HN -0.007 nan 8.180 nan 0.000 0.533 85 V N 6.390 125.964 119.914 -0.567 0.000 2.495 85 V HA 0.661 4.781 4.120 0.000 0.000 0.298 85 V C 0.521 175.872 176.094 -1.238 0.000 1.031 85 V CA -1.157 60.808 62.300 -0.559 0.000 0.871 85 V CB 0.699 32.363 31.823 -0.264 0.000 0.988 85 V HN 0.785 nan 8.190 nan 0.000 0.432 86 A N 6.164 128.377 122.820 -1.011 0.000 2.346 86 A HA 0.675 4.996 4.320 0.000 0.000 0.252 86 A C -2.209 175.097 177.584 -0.463 0.000 1.089 86 A CA -0.929 50.507 52.037 -1.001 0.000 0.797 86 A CB -0.472 18.119 19.000 -0.681 0.000 1.047 86 A HN 0.731 nan 8.150 nan 0.000 0.494 87 P HA 0.039 nan 4.420 nan 0.000 0.269 87 P C 0.015 177.265 177.300 -0.084 0.000 1.215 87 P CA -0.459 62.558 63.100 -0.139 0.000 0.780 87 P CB 0.304 31.963 31.700 -0.068 0.000 0.898 88 N N 2.389 121.055 118.700 -0.057 0.000 2.353 88 N HA -0.143 4.597 4.740 0.000 0.000 0.248 88 N C -0.052 175.453 175.510 -0.008 0.000 1.240 88 N CA 0.569 53.603 53.050 -0.026 0.000 0.862 88 N CB -0.328 38.144 38.487 -0.025 0.000 1.086 88 N HN 0.443 nan 8.380 nan 0.000 0.453 89 N N -0.078 118.628 118.700 0.011 0.000 2.741 89 N HA -0.185 4.555 4.740 0.000 0.000 0.250 89 N C -1.255 174.272 175.510 0.028 0.000 1.115 89 N CA 0.148 53.210 53.050 0.020 0.000 0.724 89 N CB -0.760 37.733 38.487 0.009 0.000 1.090 89 N HN 0.159 nan 8.380 nan 0.000 0.558 90 V N 1.283 121.219 119.914 0.037 0.000 2.407 90 V HA 0.422 4.542 4.120 0.000 0.000 0.278 90 V C 0.364 176.536 176.094 0.130 0.000 1.037 90 V CA -0.000 62.324 62.300 0.040 0.000 0.900 90 V CB 1.379 33.191 31.823 -0.020 0.000 0.983 90 V HN 0.227 nan 8.190 nan 0.000 0.459 91 Q N 3.881 123.754 119.800 0.122 0.000 2.578 91 Q HA 0.765 5.105 4.340 0.000 0.000 0.284 91 Q C -0.356 175.712 176.000 0.112 0.000 0.960 91 Q CA -0.463 55.450 55.803 0.185 0.000 0.809 91 Q CB 2.488 31.307 28.738 0.136 0.000 1.462 91 Q HN 1.186 nan 8.270 nan 0.000 0.392 92 G N -0.040 108.832 108.800 0.119 0.000 2.353 92 G HA2 0.383 4.343 3.960 0.000 0.000 0.615 92 G HA3 0.383 4.343 3.960 0.000 0.000 0.615 92 G C -0.897 174.038 174.900 0.059 0.000 1.280 92 G CA -0.373 44.766 45.100 0.065 0.000 1.000 92 G HN 1.266 nan 8.290 nan 0.000 0.516 93 A N -0.413 122.415 122.820 0.014 0.000 2.567 93 A HA 0.488 4.808 4.320 0.000 0.000 0.240 93 A C 0.823 178.383 177.584 -0.040 0.000 1.053 93 A CA 0.452 52.476 52.037 -0.022 0.000 0.755 93 A CB -0.249 18.724 19.000 -0.044 0.000 0.978 93 A HN 1.111 nan 8.150 nan 0.000 0.507 94 I N 2.700 123.226 120.570 -0.074 0.000 2.396 94 I HA 0.150 4.320 4.170 0.000 0.000 0.289 94 I C 0.321 176.327 176.117 -0.186 0.000 1.056 94 I CA 0.314 61.545 61.300 -0.115 0.000 1.365 94 I CB 0.896 38.823 38.000 -0.121 0.000 1.407 94 I HN 0.552 nan 8.210 nan 0.000 0.509 95 T N 7.564 122.032 114.554 -0.144 0.000 2.797 95 T HA 0.555 4.905 4.350 0.000 0.000 0.279 95 T C -0.117 174.510 174.700 -0.123 0.000 0.991 95 T CA -0.503 61.510 62.100 -0.145 0.000 0.979 95 T CB 1.162 69.974 68.868 -0.094 0.000 0.943 95 T HN 0.272 nan 8.240 nan 0.000 0.444 96 L N 4.217 125.371 121.223 -0.116 0.000 2.325 96 L HA 0.703 5.043 4.340 0.000 0.000 0.279 96 L C -0.560 176.331 176.870 0.036 0.000 1.054 96 L CA -0.800 54.018 54.840 -0.036 0.000 0.804 96 L CB 1.030 43.089 42.059 0.001 0.000 1.200 96 L HN 0.529 nan 8.230 nan 0.000 0.436 97 I N 1.212 121.830 120.570 0.080 0.000 2.752 97 I HA 0.246 4.416 4.170 0.000 0.000 0.295 97 I C -1.071 175.194 176.117 0.246 0.000 1.219 97 I CA -0.719 60.664 61.300 0.138 0.000 1.030 97 I CB 1.977 40.023 38.000 0.075 0.000 1.259 97 I HN 0.309 nan 8.210 nan 0.000 0.423 98 Y N 4.220 124.645 120.300 0.209 0.000 2.442 98 Y HA 0.225 4.775 4.550 0.000 0.000 0.330 98 Y C 0.421 176.465 175.900 0.241 0.000 1.129 98 Y CA -0.001 58.251 58.100 0.253 0.000 1.365 98 Y CB 0.582 39.195 38.460 0.256 0.000 1.233 98 Y HN 0.564 nan 8.280 nan 0.000 0.529 99 N N 4.995 123.536 118.700 -0.266 0.000 2.402 99 N HA 0.150 4.890 4.740 0.000 0.000 0.252 99 N C -1.466 173.835 175.510 -0.349 0.000 1.118 99 N CA 0.165 53.085 53.050 -0.216 0.000 0.945 99 N CB 0.095 38.452 38.487 -0.216 0.000 1.147 99 N HN 0.739 nan 8.380 nan 0.000 0.495 100 D N 1.197 121.465 120.400 -0.220 0.000 2.664 100 D HA 0.345 4.985 4.640 0.000 0.000 0.292 100 D C -1.084 175.106 176.300 -0.184 0.000 1.214 100 D CA -0.487 53.303 54.000 -0.350 0.000 0.932 100 D CB 1.620 41.999 40.800 -0.701 0.000 1.420 100 D HN 0.061 nan 8.370 nan 0.000 0.471 101 V N 2.324 122.147 119.914 -0.152 0.000 2.530 101 V HA 0.314 4.434 4.120 0.000 0.000 0.282 101 V C -1.926 174.226 176.094 0.095 0.000 1.048 101 V CA -1.140 61.152 62.300 -0.015 0.000 0.997 101 V CB 0.990 32.812 31.823 -0.002 0.000 0.987 101 V HN 0.456 nan 8.190 nan 0.000 0.477 102 P HA 0.187 nan 4.420 nan 0.000 0.265 102 P C 0.924 178.332 177.300 0.180 0.000 1.193 102 P CA 1.311 64.551 63.100 0.233 0.000 0.765 102 P CB 0.541 32.319 31.700 0.130 0.000 0.823 103 G N 2.076 111.009 108.800 0.221 0.000 2.179 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 103 G C 0.546 175.537 174.900 0.152 0.000 0.977 103 G CA 0.533 45.726 45.100 0.156 0.000 0.641 103 G HN 0.752 nan 8.290 nan 0.000 0.533 104 T N -3.354 111.304 114.554 0.173 0.000 3.252 104 T HA 0.460 4.810 4.350 0.000 0.000 0.286 104 T C 1.208 175.945 174.700 0.063 0.000 1.013 104 T CA 0.290 62.443 62.100 0.088 0.000 0.914 104 T CB -0.071 68.816 68.868 0.032 0.000 1.131 104 T HN 0.226 nan 8.240 nan 0.000 0.529 105 Y N 1.234 121.582 120.300 0.079 0.000 2.544 105 Y HA 0.335 4.885 4.550 0.000 0.000 0.286 105 Y C 2.523 178.454 175.900 0.053 0.000 1.141 105 Y CA 0.466 58.617 58.100 0.084 0.000 1.299 105 Y CB -0.231 38.274 38.460 0.075 0.000 1.030 105 Y HN 0.461 nan 8.280 nan 0.000 0.543 106 G N 0.944 109.849 108.800 0.174 0.000 2.442 106 G HA2 -0.307 3.654 3.960 0.000 0.000 0.219 106 G HA3 -0.307 3.654 3.960 0.000 0.000 0.219 106 G C 1.370 176.310 174.900 0.067 0.000 1.141 106 G CA 1.202 46.365 45.100 0.105 0.000 0.763 106 G HN 0.473 nan 8.290 nan 0.000 0.554 107 N N 0.689 119.423 118.700 0.057 0.000 2.314 107 N HA 0.042 4.782 4.740 0.000 0.000 0.200 107 N C -0.095 175.423 175.510 0.013 0.000 1.135 107 N CA -0.351 52.716 53.050 0.028 0.000 0.835 107 N CB -0.358 38.143 38.487 0.022 0.000 0.989 107 N HN 0.056 nan 8.380 nan 0.000 0.478 108 N N 0.632 119.346 118.700 0.024 0.000 2.467 108 N HA 0.261 5.001 4.740 0.000 0.000 0.262 108 N C -0.177 175.294 175.510 -0.065 0.000 1.234 108 N CA -0.131 52.908 53.050 -0.019 0.000 0.952 108 N CB 1.219 39.690 38.487 -0.026 0.000 1.158 108 N HN 0.429 nan 8.380 nan 0.000 0.463 109 S N -1.622 114.008 115.700 -0.117 0.000 2.579 109 S HA 0.839 5.309 4.470 0.000 0.000 0.272 109 S C 0.122 174.625 174.600 -0.161 0.000 1.141 109 S CA -0.120 58.015 58.200 -0.110 0.000 0.843 109 S CB 1.495 64.658 63.200 -0.062 0.000 1.122 109 S HN 0.976 nan 8.310 nan 0.000 0.468 110 G N 0.937 109.660 108.800 -0.129 0.000 2.693 110 G HA2 0.336 4.296 3.960 0.000 0.000 0.226 110 G HA3 0.336 4.296 3.960 0.000 0.000 0.226 110 G C -0.154 174.602 174.900 -0.241 0.000 1.354 110 G CA 0.307 45.328 45.100 -0.132 0.000 0.873 110 G HN 2.573 nan 8.290 nan 0.000 0.562 111 S N -2.048 113.488 115.700 -0.274 0.000 2.643 111 S HA 0.748 5.219 4.470 0.000 0.000 0.266 111 S C -1.487 172.918 174.600 -0.326 0.000 1.130 111 S CA -0.753 57.252 58.200 -0.326 0.000 0.817 111 S CB 1.699 64.833 63.200 -0.110 0.000 1.107 111 S HN 1.570 nan 8.310 nan 0.000 0.471 112 F N 1.200 121.194 119.950 0.073 0.000 2.507 112 F HA 0.732 5.260 4.527 0.000 0.000 0.325 112 F C 0.636 176.473 175.800 0.062 0.000 1.116 112 F CA -0.918 57.120 58.000 0.064 0.000 0.930 112 F CB 2.146 41.200 39.000 0.090 0.000 1.146 112 F HN 0.679 nan 8.300 nan 0.000 0.447 113 S N 2.297 118.141 115.700 0.239 0.000 2.489 113 S HA 0.713 5.183 4.470 0.000 0.000 0.277 113 S C -0.863 173.807 174.600 0.117 0.000 1.230 113 S CA -0.331 57.944 58.200 0.125 0.000 1.053 113 S CB 0.245 63.484 63.200 0.066 0.000 0.955 113 S HN 0.394 nan 8.310 nan 0.000 0.488 114 V N 6.459 126.441 119.914 0.113 0.000 2.638 114 V HA 0.494 4.614 4.120 0.000 0.000 0.306 114 V C -0.432 175.737 176.094 0.125 0.000 1.052 114 V CA -1.089 61.312 62.300 0.169 0.000 0.885 114 V CB 2.120 34.141 31.823 0.330 0.000 0.999 114 V HN 0.830 nan 8.190 nan 0.000 0.424 115 N N 4.235 123.002 118.700 0.113 0.000 2.362 115 N HA 0.700 5.440 4.740 0.000 0.000 0.298 115 N C -1.206 174.414 175.510 0.184 0.000 1.048 115 N CA -0.348 52.768 53.050 0.111 0.000 0.858 115 N CB 2.717 41.232 38.487 0.048 0.000 1.218 115 N HN 0.539 nan 8.380 nan 0.000 0.488 116 I N 0.513 121.236 120.570 0.256 0.000 2.498 116 I HA 0.517 4.687 4.170 0.000 0.000 0.290 116 I C 0.423 176.639 176.117 0.165 0.000 1.032 116 I CA -0.832 60.588 61.300 0.200 0.000 1.073 116 I CB 2.304 40.431 38.000 0.212 0.000 1.251 116 I HN 0.395 nan 8.210 nan 0.000 0.426 117 G N 4.188 113.054 108.800 0.111 0.000 2.619 117 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 117 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 117 G C -1.344 173.599 174.900 0.072 0.000 1.334 117 G CA -0.764 44.388 45.100 0.086 0.000 0.934 117 G HN 0.435 nan 8.290 nan 0.000 0.476 118 K N 1.215 121.647 120.400 0.054 0.000 2.234 118 K HA 0.285 4.605 4.320 0.000 0.000 0.282 118 K C -0.746 175.859 176.600 0.009 0.000 1.039 118 K CA -0.577 55.730 56.287 0.033 0.000 0.928 118 K CB 1.350 33.856 32.500 0.011 0.000 1.039 118 K HN 0.431 nan 8.250 nan 0.000 0.470 119 D N 1.973 122.370 120.400 -0.005 0.000 2.423 119 D HA 0.066 4.706 4.640 0.000 0.000 0.255 119 D C 0.238 176.520 176.300 -0.029 0.000 1.174 119 D CA -0.346 53.635 54.000 -0.031 0.000 1.008 119 D CB 0.765 41.526 40.800 -0.065 0.000 1.101 119 D HN 0.309 nan 8.370 nan 0.000 0.516 120 Q N -0.046 119.735 119.800 -0.033 0.000 2.386 120 Q HA 0.266 4.606 4.340 0.000 0.000 0.282 120 Q C -0.032 175.948 176.000 -0.033 0.000 1.050 120 Q CA 0.465 56.251 55.803 -0.029 0.000 0.918 120 Q CB 0.631 29.355 28.738 -0.024 0.000 1.266 120 Q HN 0.486 nan 8.270 nan 0.000 0.423 121 S N 0.000 115.681 115.700 -0.032 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 121 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517