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 3nfg_1_J DATA FIRST_RESID 24 DATA SEQUENCE GYQPPSDYKQ CKHLKSFPVS ELKGDNKELW LXKVPANIDI SQLKSLPLDT DATA SEQUENCE DATVSTVELG SKNFNVLQNT STQEGSDNTN LSLLIPSEKK KETLKVATSK DATA SEQUENCE DNKSVYFDRV FTISETARIP 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.934 174.900 0.057 0.000 0.946 24 G CA 0.000 45.129 45.100 0.048 0.000 0.502 25 Y N 1.489 121.782 120.300 -0.011 0.000 2.610 25 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 25 Y C -0.077 175.815 175.900 -0.014 0.000 1.201 25 Y CA 0.468 58.558 58.100 -0.015 0.000 1.465 25 Y CB 0.728 39.176 38.460 -0.019 0.000 1.283 25 Y HN 0.279 nan 8.280 nan 0.000 0.563 26 Q N 8.186 127.439 119.800 -0.912 0.000 2.310 26 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 26 Q C -2.482 172.925 176.000 -0.987 0.000 1.025 26 Q CA -2.044 53.339 55.803 -0.699 0.000 0.772 26 Q CB 1.773 30.319 28.738 -0.320 0.000 1.253 26 Q HN 0.594 nan 8.270 nan 0.000 0.450 27 P HA 0.306 nan 4.420 nan 0.000 0.274 27 P C -2.398 174.801 177.300 -0.169 0.000 1.256 27 P CA -1.257 61.663 63.100 -0.298 0.000 0.795 27 P CB -0.390 31.320 31.700 0.017 0.000 1.038 28 P HA -0.048 nan 4.420 nan 0.000 0.266 28 P C 1.275 178.635 177.300 0.099 0.000 1.193 28 P CA 0.264 63.355 63.100 -0.014 0.000 0.770 28 P CB 0.011 31.696 31.700 -0.025 0.000 0.836 29 S N 0.715 116.454 115.700 0.065 0.000 2.428 29 S HA -0.238 4.232 4.470 0.000 0.000 0.240 29 S C 0.955 175.601 174.600 0.076 0.000 1.036 29 S CA 1.783 60.016 58.200 0.054 0.000 1.009 29 S CB -0.812 62.407 63.200 0.030 0.000 0.803 29 S HN 0.654 nan 8.310 nan 0.000 0.486 30 D N -1.088 119.393 120.400 0.135 0.000 2.501 30 D HA 0.167 4.807 4.640 0.000 0.000 0.226 30 D C -0.624 175.655 176.300 -0.035 0.000 1.198 30 D CA -0.519 53.507 54.000 0.043 0.000 0.830 30 D CB -0.602 40.195 40.800 -0.006 0.000 1.014 30 D HN 0.494 nan 8.370 nan 0.000 0.496 31 Y N 0.681 120.982 120.300 0.000 0.000 2.377 31 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 31 Y C 0.472 176.377 175.900 0.007 0.000 1.011 31 Y CA -0.921 57.185 58.100 0.010 0.000 1.093 31 Y CB 2.234 40.709 38.460 0.024 0.000 1.201 31 Y HN -0.308 nan 8.280 nan 0.000 0.455 32 K N 3.078 123.542 120.400 0.108 0.000 2.270 32 K HA 0.260 4.580 4.320 0.000 0.000 0.255 32 K C -0.829 175.814 176.600 0.070 0.000 0.936 32 K CA -0.802 55.522 56.287 0.061 0.000 0.809 32 K CB 1.500 34.006 32.500 0.011 0.000 1.131 32 K HN 0.741 nan 8.250 nan 0.000 0.427 33 Q N 2.388 122.218 119.800 0.049 0.000 2.364 33 Q HA 0.075 4.415 4.340 0.000 0.000 0.267 33 Q C -1.056 174.934 176.000 -0.017 0.000 0.999 33 Q CA -0.225 55.597 55.803 0.032 0.000 0.886 33 Q CB 0.644 29.395 28.738 0.021 0.000 1.243 33 Q HN 0.635 nan 8.270 nan 0.000 0.415 34 C N 5.241 124.532 119.300 -0.013 0.000 2.322 34 C HA 0.201 4.661 4.460 0.000 0.000 0.343 34 C C 1.005 175.941 174.990 -0.090 0.000 1.190 34 C CA -0.400 58.592 59.018 -0.043 0.000 1.704 34 C CB -0.667 27.072 27.740 -0.003 0.000 2.293 34 C HN 0.858 nan 8.230 nan 0.000 0.523 35 K N 0.874 121.137 120.400 -0.230 0.000 2.358 35 K HA 0.087 4.407 4.320 0.000 0.000 0.197 35 K C 0.159 176.578 176.600 -0.303 0.000 1.025 35 K CA 0.378 56.482 56.287 -0.305 0.000 1.104 35 K CB 0.205 32.467 32.500 -0.396 0.000 0.855 35 K HN 0.702 nan 8.250 nan 0.000 0.531 36 H N 0.800 119.883 119.070 0.021 0.000 2.551 36 H HA 0.204 4.760 4.556 -0.000 0.000 0.238 36 H C -0.529 174.812 175.328 0.022 0.000 1.345 36 H CA -0.502 55.558 56.048 0.020 0.000 1.105 36 H CB -0.292 29.480 29.762 0.017 0.000 1.805 36 H HN -0.046 nan 8.280 nan 0.000 0.553 37 L N 1.778 123.061 121.223 0.101 0.000 2.462 37 L HA 0.041 4.381 4.340 0.000 0.000 0.272 37 L C 0.772 177.690 176.870 0.080 0.000 1.166 37 L CA 0.132 55.016 54.840 0.072 0.000 0.880 37 L CB 0.485 42.571 42.059 0.045 0.000 1.142 37 L HN 0.016 nan 8.230 nan 0.000 0.473 38 K N 2.085 122.531 120.400 0.077 0.000 2.258 38 K HA 0.189 4.509 4.320 0.000 0.000 0.264 38 K C 0.249 176.905 176.600 0.094 0.000 1.007 38 K CA -0.287 56.047 56.287 0.078 0.000 0.941 38 K CB 0.998 33.542 32.500 0.074 0.000 0.966 38 K HN 0.683 nan 8.250 nan 0.000 0.480 39 S N 0.935 116.688 115.700 0.088 0.000 2.576 39 S HA 0.342 4.812 4.470 0.000 0.000 0.276 39 S C -0.303 174.399 174.600 0.169 0.000 1.339 39 S CA -0.613 57.649 58.200 0.104 0.000 1.039 39 S CB 0.212 63.446 63.200 0.057 0.000 0.902 39 S HN 0.479 nan 8.310 nan 0.000 0.516 40 F N 2.883 122.837 119.950 0.007 0.000 2.539 40 F HA 0.503 5.030 4.527 -0.000 0.000 0.318 40 F C -2.536 173.263 175.800 -0.002 0.000 1.135 40 F CA -2.381 55.623 58.000 0.006 0.000 0.915 40 F CB 1.875 40.882 39.000 0.011 0.000 1.176 40 F HN 0.445 nan 8.300 nan 0.000 0.440 41 P HA 0.099 nan 4.420 nan 0.000 0.263 41 P C 0.883 177.992 177.300 -0.319 0.000 1.601 41 P CA 0.095 62.992 63.100 -0.338 0.000 1.161 41 P CB 0.627 32.142 31.700 -0.310 0.000 1.730 42 V N 2.622 122.492 119.914 -0.073 0.000 2.282 42 V HA -0.327 3.793 4.120 0.000 0.000 0.249 42 V C 2.629 178.710 176.094 -0.021 0.000 1.057 42 V CA 2.728 65.051 62.300 0.038 0.000 1.032 42 V CB -1.589 30.274 31.823 0.067 0.000 0.645 42 V HN 0.528 nan 8.190 nan 0.000 0.447 43 S N 0.163 115.835 115.700 -0.046 0.000 2.387 43 S HA -0.300 4.170 4.470 0.000 0.000 0.230 43 S C 1.796 176.361 174.600 -0.059 0.000 1.035 43 S CA 1.812 59.984 58.200 -0.045 0.000 1.014 43 S CB -0.659 62.514 63.200 -0.045 0.000 0.836 43 S HN 0.731 nan 8.310 nan 0.000 0.466 44 E N 1.177 121.318 120.200 -0.098 0.000 2.265 44 E HA -0.080 4.270 4.350 0.000 0.000 0.196 44 E C 2.492 179.051 176.600 -0.069 0.000 0.996 44 E CA 1.258 57.597 56.400 -0.102 0.000 0.832 44 E CB -0.702 28.902 29.700 -0.160 0.000 0.756 44 E HN 0.734 nan 8.360 nan 0.000 0.491 45 L N 0.971 122.165 121.223 -0.048 0.000 2.072 45 L HA -0.047 4.293 4.340 0.000 0.000 0.205 45 L C 2.242 179.107 176.870 -0.008 0.000 1.079 45 L CA 1.900 56.736 54.840 -0.007 0.000 0.752 45 L CB -1.083 40.992 42.059 0.027 0.000 0.906 45 L HN 0.007 nan 8.230 nan 0.000 0.436 46 K N 0.574 120.965 120.400 -0.015 0.000 2.574 46 K HA 0.114 4.434 4.320 0.000 0.000 0.193 46 K C 1.113 177.707 176.600 -0.011 0.000 1.035 46 K CA 0.344 56.623 56.287 -0.013 0.000 0.982 46 K CB -0.301 32.190 32.500 -0.016 0.000 0.795 46 K HN 0.624 nan 8.250 nan 0.000 0.491 47 G N 0.735 109.527 108.800 -0.013 0.000 2.372 47 G HA2 -0.005 3.955 3.960 0.000 0.000 0.283 47 G HA3 -0.005 3.955 3.960 0.000 0.000 0.283 47 G C -0.002 174.898 174.900 0.001 0.000 1.177 47 G CA -0.560 44.534 45.100 -0.010 0.000 0.842 47 G HN -0.008 nan 8.290 nan 0.000 0.503 48 D N 1.342 121.745 120.400 0.005 0.000 2.144 48 D HA -0.134 4.506 4.640 0.000 0.000 0.200 48 D C 1.637 177.948 176.300 0.020 0.000 0.978 48 D CA 0.982 54.992 54.000 0.015 0.000 0.833 48 D CB 0.269 41.078 40.800 0.014 0.000 0.961 48 D HN 0.419 nan 8.370 nan 0.000 0.470 49 N N 0.418 119.124 118.700 0.010 0.000 2.567 49 N HA -0.023 4.717 4.740 0.000 0.000 0.195 49 N C -0.461 175.051 175.510 0.003 0.000 1.242 49 N CA 0.525 53.580 53.050 0.008 0.000 0.884 49 N CB 0.221 38.708 38.487 -0.001 0.000 1.007 49 N HN 0.087 nan 8.380 nan 0.000 0.450 50 K N -0.120 120.284 120.400 0.007 0.000 2.395 50 K HA 0.366 4.686 4.320 0.000 0.000 0.247 50 K C -0.849 175.773 176.600 0.037 0.000 0.973 50 K CA -0.666 55.619 56.287 -0.004 0.000 0.828 50 K CB 2.159 34.640 32.500 -0.031 0.000 1.272 50 K HN 0.037 nan 8.250 nan 0.000 0.439 51 E N 1.596 121.815 120.200 0.032 0.000 2.248 51 E HA 0.263 4.613 4.350 0.000 0.000 0.267 51 E C -1.495 175.190 176.600 0.141 0.000 0.877 51 E CA -0.985 55.501 56.400 0.144 0.000 0.759 51 E CB 2.187 32.063 29.700 0.294 0.000 1.182 51 E HN 0.156 nan 8.360 nan 0.000 0.418 52 L N 3.723 125.127 121.223 0.300 0.000 2.272 52 L HA 0.456 4.796 4.340 0.000 0.000 0.289 52 L C -1.622 175.694 176.870 0.743 0.000 1.032 52 L CA -0.205 54.864 54.840 0.381 0.000 0.810 52 L CB 0.208 42.405 42.059 0.229 0.000 1.205 52 L HN 0.447 nan 8.230 nan 0.000 0.422 53 W N 5.295 126.818 121.300 0.371 0.000 2.647 53 W HA 0.661 5.321 4.660 0.000 0.000 0.353 53 W C -0.536 176.089 176.519 0.178 0.000 1.080 53 W CA -0.788 56.739 57.345 0.304 0.000 1.208 53 W CB 1.491 31.091 29.460 0.233 0.000 1.396 53 W HN 0.368 nan 8.180 nan 0.000 0.573 57 V N 4.133 124.022 119.914 -0.042 0.000 2.925 57 V HA 0.538 4.658 4.120 0.000 0.000 0.311 57 V C -2.219 173.825 176.094 -0.084 0.000 1.104 57 V CA -1.726 60.524 62.300 -0.085 0.000 0.954 57 V CB 2.031 33.799 31.823 -0.091 0.000 1.022 57 V HN 0.749 nan 8.190 nan 0.000 0.427 58 P HA 0.240 nan 4.420 nan 0.000 0.269 58 P C 0.519 177.785 177.300 -0.056 0.000 1.209 58 P CA -0.083 62.979 63.100 -0.064 0.000 0.776 58 P CB 0.796 32.466 31.700 -0.051 0.000 0.876 59 A N 3.121 125.928 122.820 -0.021 0.000 2.015 59 A HA -0.190 4.130 4.320 0.000 0.000 0.219 59 A C 1.659 179.238 177.584 -0.008 0.000 1.163 59 A CA 1.637 53.666 52.037 -0.013 0.000 0.646 59 A CB -1.137 17.863 19.000 -0.001 0.000 0.806 59 A HN 0.720 nan 8.150 nan 0.000 0.448 60 N N 0.066 118.768 118.700 0.003 0.000 2.550 60 N HA 0.023 4.763 4.740 0.000 0.000 0.186 60 N C 0.226 175.743 175.510 0.011 0.000 1.110 60 N CA 0.322 53.382 53.050 0.018 0.000 0.912 60 N CB -0.644 37.870 38.487 0.044 0.000 0.968 60 N HN 0.496 nan 8.380 nan 0.000 0.448 61 I N 0.878 121.430 120.570 -0.030 0.000 2.371 61 I HA 0.026 4.196 4.170 0.000 0.000 0.290 61 I C -0.128 175.969 176.117 -0.033 0.000 1.028 61 I CA -0.555 60.715 61.300 -0.051 0.000 1.345 61 I CB 0.654 38.553 38.000 -0.168 0.000 1.407 61 I HN -0.058 nan 8.210 nan 0.000 0.501 62 D N 7.445 127.837 120.400 -0.012 0.000 2.441 62 D HA 0.156 4.796 4.640 0.000 0.000 0.221 62 D C 1.137 177.430 176.300 -0.012 0.000 1.156 62 D CA -0.272 53.724 54.000 -0.007 0.000 0.896 62 D CB 0.713 41.516 40.800 0.004 0.000 1.028 62 D HN 0.279 nan 8.370 nan 0.000 0.509 63 I N 2.224 122.784 120.570 -0.018 0.000 2.335 63 I HA -0.256 3.914 4.170 0.000 0.000 0.251 63 I C 2.290 178.403 176.117 -0.006 0.000 1.129 63 I CA 0.918 62.208 61.300 -0.017 0.000 1.402 63 I CB -1.360 36.630 38.000 -0.015 0.000 1.069 63 I HN 0.411 nan 8.210 nan 0.000 0.424 64 S N 0.641 116.340 115.700 -0.001 0.000 2.419 64 S HA -0.200 4.270 4.470 0.000 0.000 0.235 64 S C 1.704 176.305 174.600 0.002 0.000 1.019 64 S CA 0.856 59.057 58.200 0.002 0.000 0.982 64 S CB -0.335 62.867 63.200 0.004 0.000 0.789 64 S HN 0.446 nan 8.310 nan 0.000 0.490 65 Q N 0.252 120.053 119.800 0.002 0.000 2.432 65 Q HA 0.338 4.678 4.340 0.000 0.000 0.205 65 Q C -0.215 175.788 176.000 0.004 0.000 0.945 65 Q CA 0.185 55.991 55.803 0.005 0.000 0.924 65 Q CB -0.407 28.336 28.738 0.008 0.000 1.016 65 Q HN 0.452 nan 8.270 nan 0.000 0.503 66 L N 0.637 121.861 121.223 0.001 0.000 2.349 66 L HA 0.147 4.487 4.340 0.000 0.000 0.275 66 L C 1.354 178.223 176.870 -0.002 0.000 1.115 66 L CA 0.614 55.454 54.840 -0.000 0.000 0.820 66 L CB 0.736 42.791 42.059 -0.006 0.000 1.135 66 L HN -0.120 nan 8.230 nan 0.000 0.445 67 K N 0.286 120.685 120.400 -0.001 0.000 2.370 67 K HA 0.200 4.520 4.320 0.000 0.000 0.194 67 K C -0.051 176.545 176.600 -0.007 0.000 1.070 67 K CA 0.345 56.629 56.287 -0.004 0.000 0.998 67 K CB 0.689 33.187 32.500 -0.002 0.000 0.911 67 K HN 0.766 nan 8.250 nan 0.000 0.533 68 S N -0.326 115.372 115.700 -0.004 0.000 2.556 68 S HA 0.473 4.943 4.470 0.000 0.000 0.271 68 S C -0.910 173.688 174.600 -0.004 0.000 1.135 68 S CA -0.991 57.206 58.200 -0.005 0.000 0.858 68 S CB 1.485 64.684 63.200 -0.001 0.000 1.114 68 S HN 0.044 nan 8.310 nan 0.000 0.468 69 L N 2.328 123.547 121.223 -0.006 0.000 2.313 69 L HA 0.440 4.780 4.340 0.000 0.000 0.273 69 L C -2.204 174.661 176.870 -0.008 0.000 1.028 69 L CA -1.826 53.008 54.840 -0.010 0.000 0.871 69 L CB 1.467 43.523 42.059 -0.005 0.000 1.242 69 L HN 0.593 nan 8.230 nan 0.000 0.434 70 P HA 0.151 nan 4.420 nan 0.000 0.237 70 P C -0.094 177.196 177.300 -0.017 0.000 1.723 70 P CA -0.098 63.001 63.100 -0.000 0.000 0.882 70 P CB -0.204 31.503 31.700 0.011 0.000 1.810 71 L N 0.423 121.613 121.223 -0.055 0.000 2.456 71 L HA 0.124 4.464 4.340 0.000 0.000 0.272 71 L C 0.878 177.716 176.870 -0.055 0.000 1.189 71 L CA -0.079 54.682 54.840 -0.133 0.000 0.846 71 L CB 0.207 42.043 42.059 -0.372 0.000 1.111 71 L HN 0.010 nan 8.230 nan 0.000 0.475 72 D N 1.249 121.635 120.400 -0.023 0.000 2.380 72 D HA 0.027 4.667 4.640 0.000 0.000 0.230 72 D C 0.905 177.259 176.300 0.089 0.000 1.154 72 D CA -0.110 53.913 54.000 0.038 0.000 0.859 72 D CB 1.505 42.331 40.800 0.044 0.000 1.045 72 D HN 0.512 nan 8.370 nan 0.000 0.495 73 T N 2.344 116.970 114.554 0.120 0.000 2.962 73 T HA -0.117 4.233 4.350 0.000 0.000 0.270 73 T C 0.740 175.528 174.700 0.147 0.000 1.088 73 T CA 1.292 63.511 62.100 0.198 0.000 1.127 73 T CB 0.089 69.098 68.868 0.236 0.000 0.883 73 T HN 0.317 nan 8.240 nan 0.000 0.493 74 D N 1.165 121.624 120.400 0.100 0.000 2.216 74 D HA 0.294 4.934 4.640 0.000 0.000 0.208 74 D C 0.962 177.292 176.300 0.049 0.000 0.960 74 D CA 0.561 54.599 54.000 0.064 0.000 0.861 74 D CB -0.269 40.563 40.800 0.052 0.000 0.985 74 D HN 0.486 nan 8.370 nan 0.000 0.493 75 A N 0.143 123.000 122.820 0.061 0.000 2.425 75 A HA 0.294 4.614 4.320 0.000 0.000 0.249 75 A C 1.315 178.926 177.584 0.044 0.000 1.084 75 A CA 0.044 52.110 52.037 0.049 0.000 0.781 75 A CB 0.479 19.511 19.000 0.053 0.000 1.019 75 A HN 0.074 nan 8.150 nan 0.000 0.490 76 T N 0.786 115.349 114.554 0.014 0.000 2.894 76 T HA 0.110 4.460 4.350 0.000 0.000 0.258 76 T C 0.450 175.156 174.700 0.010 0.000 1.043 76 T CA 1.113 63.206 62.100 -0.012 0.000 1.141 76 T CB 0.014 68.867 68.868 -0.025 0.000 0.873 76 T HN 0.367 nan 8.240 nan 0.000 0.449 77 V N 2.262 122.189 119.914 0.022 0.000 2.487 77 V HA 0.696 4.816 4.120 0.000 0.000 0.298 77 V C -0.284 175.834 176.094 0.040 0.000 1.028 77 V CA -0.593 61.725 62.300 0.030 0.000 0.860 77 V CB 1.727 33.560 31.823 0.017 0.000 0.991 77 V HN 0.562 nan 8.190 nan 0.000 0.427 78 S N 3.016 118.747 115.700 0.052 0.000 2.843 78 S HA 0.843 5.313 4.470 0.000 0.000 0.301 78 S C -0.498 174.131 174.600 0.048 0.000 1.206 78 S CA -0.253 57.975 58.200 0.047 0.000 0.875 78 S CB 2.311 65.542 63.200 0.052 0.000 1.248 78 S HN 0.921 nan 8.310 nan 0.000 0.555 79 T N -1.770 112.810 114.554 0.044 0.000 2.900 79 T HA 0.788 5.138 4.350 0.000 0.000 0.295 79 T C -1.285 173.448 174.700 0.055 0.000 1.044 79 T CA -0.743 61.388 62.100 0.051 0.000 0.995 79 T CB 1.428 70.314 68.868 0.031 0.000 1.072 79 T HN 1.062 nan 8.240 nan 0.000 0.473 80 V N 1.161 121.128 119.914 0.088 0.000 2.709 80 V HA 0.563 4.683 4.120 0.000 0.000 0.308 80 V C -0.979 175.197 176.094 0.138 0.000 1.062 80 V CA -0.671 61.681 62.300 0.088 0.000 0.901 80 V CB 1.808 33.663 31.823 0.053 0.000 1.003 80 V HN 1.046 nan 8.190 nan 0.000 0.425 81 E N 5.509 125.766 120.200 0.096 0.000 2.073 81 E HA 0.432 4.782 4.350 0.000 0.000 0.269 81 E C -1.595 175.074 176.600 0.115 0.000 0.917 81 E CA -0.557 55.904 56.400 0.102 0.000 0.757 81 E CB 1.311 31.040 29.700 0.048 0.000 1.111 81 E HN 0.569 nan 8.360 nan 0.000 0.410 82 L N 1.776 123.115 121.223 0.193 0.000 2.362 82 L HA 0.852 5.192 4.340 0.000 0.000 0.275 82 L C 0.535 177.507 176.870 0.169 0.000 0.998 82 L CA 0.036 54.962 54.840 0.143 0.000 0.820 82 L CB 1.691 43.794 42.059 0.074 0.000 1.270 82 L HN 0.599 nan 8.230 nan 0.000 0.415 83 G N 2.597 111.455 108.800 0.097 0.000 2.536 83 G HA2 -0.295 3.665 3.960 0.000 0.000 0.277 83 G HA3 -0.295 3.665 3.960 0.000 0.000 0.277 83 G C 0.587 175.526 174.900 0.065 0.000 1.155 83 G CA 0.307 45.456 45.100 0.081 0.000 0.960 83 G HN 0.908 nan 8.290 nan 0.000 0.544 84 S N 0.996 116.733 115.700 0.060 0.000 2.603 84 S HA 0.334 4.804 4.470 0.000 0.000 0.232 84 S C 0.535 175.137 174.600 0.003 0.000 1.016 84 S CA 0.595 58.812 58.200 0.028 0.000 0.976 84 S CB 0.413 63.623 63.200 0.017 0.000 0.921 84 S HN 0.601 nan 8.310 nan 0.000 0.516 85 K N 1.555 121.962 120.400 0.011 0.000 2.281 85 K HA 0.460 4.780 4.320 0.000 0.000 0.242 85 K C -0.754 175.739 176.600 -0.178 0.000 0.971 85 K CA -0.731 55.479 56.287 -0.128 0.000 0.834 85 K CB 1.078 33.438 32.500 -0.232 0.000 1.181 85 K HN -0.034 nan 8.250 nan 0.000 0.435 86 N N 0.775 119.267 118.700 -0.347 0.000 2.443 86 N HA 0.497 5.237 4.740 0.000 0.000 0.295 86 N C -1.606 173.558 175.510 -0.577 0.000 1.076 86 N CA -0.398 52.496 53.050 -0.260 0.000 0.919 86 N CB 0.619 39.031 38.487 -0.126 0.000 1.176 86 N HN 0.302 nan 8.380 nan 0.000 0.487 87 F N 0.296 120.246 119.950 -0.000 0.000 2.603 87 F HA 0.434 4.961 4.527 -0.000 0.000 0.317 87 F C 0.166 175.968 175.800 0.003 0.000 1.066 87 F CA -0.938 57.063 58.000 0.001 0.000 0.941 87 F CB 1.547 40.548 39.000 0.001 0.000 1.291 87 F HN 0.387 nan 8.300 nan 0.000 0.472 88 N N 0.072 118.884 118.700 0.187 0.000 2.530 88 N HA 0.597 5.337 4.740 0.000 0.000 0.277 88 N C -1.511 174.069 175.510 0.117 0.000 1.168 88 N CA -0.411 52.706 53.050 0.112 0.000 0.979 88 N CB 1.416 39.950 38.487 0.077 0.000 1.141 88 N HN 0.198 nan 8.380 nan 0.000 0.459 89 V N 2.351 122.320 119.914 0.092 0.000 2.540 89 V HA 0.439 4.559 4.120 0.000 0.000 0.302 89 V C -0.947 175.207 176.094 0.100 0.000 1.035 89 V CA -0.749 61.612 62.300 0.102 0.000 0.873 89 V CB 1.496 33.375 31.823 0.092 0.000 0.992 89 V HN 0.406 nan 8.190 nan 0.000 0.428 90 L N 4.275 125.559 121.223 0.102 0.000 2.372 90 L HA 0.525 4.865 4.340 0.000 0.000 0.274 90 L C -0.212 176.659 176.870 0.001 0.000 0.988 90 L CA -0.123 54.744 54.840 0.045 0.000 0.833 90 L CB 1.780 43.844 42.059 0.009 0.000 1.236 90 L HN 0.804 nan 8.230 nan 0.000 0.410 91 Q N 3.776 123.521 119.800 -0.091 0.000 2.553 91 Q HA 0.209 4.549 4.340 0.000 0.000 0.221 91 Q C 0.303 176.120 176.000 -0.306 0.000 1.219 91 Q CA -0.131 55.422 55.803 -0.417 0.000 0.955 91 Q CB 0.357 28.823 28.738 -0.455 0.000 1.399 91 Q HN 0.755 nan 8.270 nan 0.000 0.551 92 N N 1.200 119.735 118.700 -0.276 0.000 2.137 92 N HA -0.165 4.575 4.740 0.000 0.000 0.190 92 N C 1.117 176.515 175.510 -0.187 0.000 1.017 92 N CA 1.967 54.905 53.050 -0.187 0.000 0.859 92 N CB -0.166 38.226 38.487 -0.158 0.000 1.002 92 N HN 0.579 nan 8.380 nan 0.000 0.428 93 T N -1.967 112.435 114.554 -0.254 0.000 3.155 93 T HA 0.071 4.421 4.350 0.000 0.000 0.264 93 T C 1.627 176.231 174.700 -0.160 0.000 1.160 93 T CA 0.588 62.569 62.100 -0.198 0.000 1.075 93 T CB -0.013 68.720 68.868 -0.224 0.000 0.921 93 T HN 0.038 nan 8.240 nan 0.000 0.533 94 S N 0.884 116.487 115.700 -0.163 0.000 2.526 94 S HA 0.158 4.628 4.470 0.000 0.000 0.220 94 S C 1.045 175.597 174.600 -0.081 0.000 1.017 94 S CA -0.160 57.972 58.200 -0.112 0.000 0.930 94 S CB 0.399 63.531 63.200 -0.114 0.000 0.856 94 S HN 0.847 nan 8.310 nan 0.000 0.497 95 T N -0.332 114.171 114.554 -0.084 0.000 2.922 95 T HA 0.407 4.757 4.350 0.000 0.000 0.285 95 T C 0.776 175.443 174.700 -0.055 0.000 1.005 95 T CA -0.468 61.595 62.100 -0.061 0.000 1.061 95 T CB 1.463 70.296 68.868 -0.059 0.000 1.007 95 T HN -0.097 nan 8.240 nan 0.000 0.502 96 Q N 0.655 120.429 119.800 -0.042 0.000 2.119 96 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 96 Q C 2.032 178.008 176.000 -0.040 0.000 0.972 96 Q CA 1.740 57.520 55.803 -0.038 0.000 0.847 96 Q CB -0.244 28.476 28.738 -0.030 0.000 0.903 96 Q HN 0.906 nan 8.270 nan 0.000 0.433 97 E N -1.981 118.196 120.200 -0.038 0.000 2.418 97 E HA -0.009 4.341 4.350 0.000 0.000 0.197 97 E C 0.581 177.155 176.600 -0.044 0.000 1.026 97 E CA 0.631 57.008 56.400 -0.037 0.000 0.862 97 E CB 0.107 29.790 29.700 -0.029 0.000 0.799 97 E HN 0.438 nan 8.360 nan 0.000 0.518 98 G N -0.953 107.814 108.800 -0.054 0.000 3.596 98 G HA2 0.021 3.981 3.960 0.000 0.000 0.274 98 G HA3 0.021 3.981 3.960 0.000 0.000 0.274 98 G C 1.023 175.879 174.900 -0.073 0.000 1.007 98 G CA -0.252 44.810 45.100 -0.064 0.000 0.825 98 G HN 0.020 nan 8.290 nan 0.000 0.508 99 S N 0.210 115.869 115.700 -0.068 0.000 2.387 99 S HA -0.018 4.452 4.470 0.000 0.000 0.226 99 S C 0.837 175.392 174.600 -0.075 0.000 1.026 99 S CA 0.358 58.516 58.200 -0.070 0.000 0.972 99 S CB 0.048 63.211 63.200 -0.061 0.000 0.814 99 S HN 0.408 nan 8.310 nan 0.000 0.477 100 D N 1.852 122.206 120.400 -0.076 0.000 2.339 100 D HA 0.162 4.802 4.640 0.000 0.000 0.241 100 D C -0.392 175.855 176.300 -0.088 0.000 1.183 100 D CA 0.019 53.959 54.000 -0.100 0.000 0.859 100 D CB 0.221 40.967 40.800 -0.089 0.000 1.067 100 D HN 0.078 nan 8.370 nan 0.000 0.484 101 N N 2.051 120.687 118.700 -0.108 0.000 2.299 101 N HA -0.033 4.707 4.740 0.000 0.000 0.246 101 N C 1.064 176.540 175.510 -0.056 0.000 1.254 101 N CA 0.069 53.099 53.050 -0.034 0.000 0.879 101 N CB 0.940 39.462 38.487 0.059 0.000 1.214 101 N HN 0.444 nan 8.380 nan 0.000 0.510 102 T N -1.436 112.980 114.554 -0.229 0.000 3.155 102 T HA -0.085 4.265 4.350 0.000 0.000 0.264 102 T C 1.363 176.074 174.700 0.018 0.000 1.160 102 T CA 0.589 62.513 62.100 -0.293 0.000 1.075 102 T CB -0.202 68.405 68.868 -0.436 0.000 0.921 102 T HN 0.208 nan 8.240 nan 0.000 0.533 103 N N 1.338 120.053 118.700 0.024 0.000 2.424 103 N HA 0.027 4.767 4.740 0.000 0.000 0.178 103 N C 0.365 175.930 175.510 0.092 0.000 1.060 103 N CA 0.046 53.127 53.050 0.050 0.000 0.901 103 N CB -0.167 38.334 38.487 0.022 0.000 0.979 103 N HN 0.431 nan 8.380 nan 0.000 0.451 104 L N 2.176 123.487 121.223 0.146 0.000 2.257 104 L HA 0.318 4.658 4.340 0.000 0.000 0.290 104 L C -0.250 176.742 176.870 0.202 0.000 1.044 104 L CA -0.623 54.337 54.840 0.200 0.000 0.810 104 L CB 1.292 43.535 42.059 0.306 0.000 1.193 104 L HN 0.039 nan 8.230 nan 0.000 0.425 105 S N 3.481 119.252 115.700 0.119 0.000 2.454 105 S HA 0.593 5.063 4.470 0.000 0.000 0.306 105 S C -0.654 173.944 174.600 -0.004 0.000 1.100 105 S CA -0.842 57.375 58.200 0.030 0.000 1.087 105 S CB 2.358 65.563 63.200 0.008 0.000 1.019 105 S HN 0.426 nan 8.310 nan 0.000 0.480 106 L N 3.341 124.501 121.223 -0.105 0.000 2.281 106 L HA 0.541 4.881 4.340 0.000 0.000 0.285 106 L C -1.290 175.509 176.870 -0.119 0.000 1.074 106 L CA -0.424 54.341 54.840 -0.125 0.000 0.817 106 L CB 0.249 42.156 42.059 -0.254 0.000 1.168 106 L HN 0.680 nan 8.230 nan 0.000 0.434 107 L N 6.652 127.813 121.223 -0.102 0.000 2.309 107 L HA 0.590 4.930 4.340 0.000 0.000 0.282 107 L C -0.206 176.584 176.870 -0.133 0.000 1.036 107 L CA -0.047 54.736 54.840 -0.094 0.000 0.806 107 L CB 1.522 43.544 42.059 -0.063 0.000 1.220 107 L HN 0.599 nan 8.230 nan 0.000 0.429 108 I N 0.728 121.239 120.570 -0.099 0.000 2.689 108 I HA 0.707 4.877 4.170 0.000 0.000 0.299 108 I C -2.628 173.477 176.117 -0.021 0.000 1.059 108 I CA -2.301 58.948 61.300 -0.085 0.000 1.055 108 I CB 2.270 40.252 38.000 -0.031 0.000 1.243 108 I HN 0.333 nan 8.210 nan 0.000 0.425 109 P HA 0.159 nan 4.420 nan 0.000 0.279 109 P C -0.418 176.903 177.300 0.035 0.000 1.239 109 P CA -0.145 62.968 63.100 0.022 0.000 0.789 109 P CB 1.302 33.023 31.700 0.036 0.000 0.933 110 S N 1.315 117.029 115.700 0.023 0.000 2.601 110 S HA 0.175 4.645 4.470 0.000 0.000 0.271 110 S C 1.073 175.689 174.600 0.027 0.000 1.305 110 S CA -0.454 57.760 58.200 0.023 0.000 1.022 110 S CB 0.863 64.071 63.200 0.012 0.000 0.940 110 S HN 0.392 nan 8.310 nan 0.000 0.525 111 E N 1.211 121.426 120.200 0.024 0.000 2.152 111 E HA -0.116 4.234 4.350 0.000 0.000 0.192 111 E C 1.746 178.356 176.600 0.017 0.000 0.983 111 E CA 0.692 57.105 56.400 0.021 0.000 0.818 111 E CB -0.152 29.558 29.700 0.016 0.000 0.758 111 E HN 0.755 nan 8.360 nan 0.000 0.467 112 K N 1.140 121.548 120.400 0.014 0.000 1.969 112 K HA -0.138 4.182 4.320 0.000 0.000 0.216 112 K C 0.199 176.807 176.600 0.014 0.000 1.048 112 K CA 1.283 57.577 56.287 0.011 0.000 0.948 112 K CB 0.126 32.630 32.500 0.007 0.000 0.726 112 K HN -0.086 nan 8.250 nan 0.000 0.442 113 K N 0.875 121.284 120.400 0.014 0.000 2.413 113 K HA 0.225 4.545 4.320 0.000 0.000 0.257 113 K C -0.418 176.195 176.600 0.021 0.000 0.946 113 K CA -0.573 55.724 56.287 0.017 0.000 0.823 113 K CB 1.997 34.504 32.500 0.011 0.000 1.109 113 K HN -0.123 nan 8.250 nan 0.000 0.427 114 K N 2.143 122.562 120.400 0.031 0.000 2.520 114 K HA -0.002 4.318 4.320 0.000 0.000 0.205 114 K C 0.398 177.019 176.600 0.035 0.000 1.035 114 K CA 0.427 56.738 56.287 0.040 0.000 1.188 114 K CB 0.293 32.826 32.500 0.056 0.000 0.894 114 K HN 0.678 nan 8.250 nan 0.000 0.497 115 E N 0.444 120.656 120.200 0.019 0.000 2.399 115 E HA -0.016 4.334 4.350 0.000 0.000 0.205 115 E C -0.132 176.467 176.600 -0.001 0.000 0.906 115 E CA 0.356 56.758 56.400 0.003 0.000 0.998 115 E CB 0.794 30.496 29.700 0.004 0.000 1.002 115 E HN 0.184 nan 8.360 nan 0.000 0.501 116 T N -0.995 113.560 114.554 0.001 0.000 2.912 116 T HA 0.654 5.003 4.350 0.000 0.000 0.288 116 T C -0.310 174.385 174.700 -0.008 0.000 1.030 116 T CA -0.846 61.250 62.100 -0.007 0.000 1.020 116 T CB 1.878 70.742 68.868 -0.008 0.000 1.056 116 T HN -0.054 nan 8.240 nan 0.000 0.480 117 L N 1.170 122.382 121.223 -0.018 0.000 2.330 117 L HA 0.727 5.067 4.340 0.000 0.000 0.271 117 L C 0.169 177.023 176.870 -0.028 0.000 1.013 117 L CA -0.882 53.944 54.840 -0.023 0.000 0.816 117 L CB 1.907 43.947 42.059 -0.032 0.000 1.287 117 L HN 0.673 nan 8.230 nan 0.000 0.435 118 K N 0.326 120.709 120.400 -0.029 0.000 2.443 118 K HA 0.599 4.919 4.320 0.000 0.000 0.251 118 K C -1.423 175.151 176.600 -0.043 0.000 0.972 118 K CA -0.989 55.278 56.287 -0.032 0.000 0.833 118 K CB 2.610 35.096 32.500 -0.023 0.000 1.317 118 K HN 0.152 nan 8.250 nan 0.000 0.441 119 V N 2.109 121.995 119.914 -0.048 0.000 2.521 119 V HA 0.102 4.222 4.120 0.000 0.000 0.286 119 V C 0.236 176.289 176.094 -0.069 0.000 1.034 119 V CA -0.397 61.866 62.300 -0.063 0.000 1.045 119 V CB 0.835 32.621 31.823 -0.062 0.000 0.974 119 V HN 0.872 nan 8.190 nan 0.000 0.480 120 A N 4.446 127.214 122.820 -0.087 0.000 2.484 120 A HA 0.491 4.811 4.320 0.000 0.000 0.268 120 A C 0.417 177.933 177.584 -0.113 0.000 1.114 120 A CA 0.398 52.386 52.037 -0.082 0.000 0.780 120 A CB 0.090 19.036 19.000 -0.091 0.000 1.061 120 A HN 0.882 nan 8.150 nan 0.000 0.505 121 T N 1.472 115.974 114.554 -0.086 0.000 2.956 121 T HA 0.594 4.944 4.350 0.000 0.000 0.312 121 T C 0.131 174.790 174.700 -0.068 0.000 1.151 121 T CA 0.079 62.120 62.100 -0.098 0.000 1.024 121 T CB 1.014 69.830 68.868 -0.087 0.000 1.140 121 T HN 1.264 nan 8.240 nan 0.000 0.473 122 S N 3.306 118.963 115.700 -0.072 0.000 2.690 122 S HA 0.484 4.954 4.470 0.000 0.000 0.285 122 S C 1.311 175.890 174.600 -0.036 0.000 1.135 122 S CA -0.805 57.366 58.200 -0.048 0.000 1.020 122 S CB 0.775 63.947 63.200 -0.047 0.000 1.159 122 S HN 0.812 nan 8.310 nan 0.000 0.534 123 K N 0.944 121.328 120.400 -0.026 0.000 2.160 123 K HA -0.148 4.172 4.320 0.000 0.000 0.206 123 K C 1.294 177.883 176.600 -0.018 0.000 1.047 123 K CA 1.791 58.067 56.287 -0.019 0.000 0.930 123 K CB -0.478 32.013 32.500 -0.014 0.000 0.720 123 K HN 0.778 nan 8.250 nan 0.000 0.450 124 D N -0.148 120.240 120.400 -0.020 0.000 2.349 124 D HA -0.139 4.501 4.640 0.000 0.000 0.224 124 D C 0.310 176.599 176.300 -0.019 0.000 1.029 124 D CA 0.215 54.206 54.000 -0.016 0.000 0.879 124 D CB -0.293 40.500 40.800 -0.011 0.000 0.906 124 D HN 0.036 nan 8.370 nan 0.000 0.528 125 N N 0.149 118.832 118.700 -0.028 0.000 2.741 125 N HA -0.180 4.560 4.740 0.000 0.000 0.250 125 N C -1.159 174.327 175.510 -0.041 0.000 1.115 125 N CA 0.562 53.593 53.050 -0.032 0.000 0.724 125 N CB -1.149 37.326 38.487 -0.021 0.000 1.090 125 N HN 0.461 nan 8.380 nan 0.000 0.558 126 K N 0.526 120.893 120.400 -0.056 0.000 2.274 126 K HA 0.355 4.675 4.320 0.000 0.000 0.262 126 K C -0.036 176.461 176.600 -0.171 0.000 0.961 126 K CA -0.509 55.733 56.287 -0.075 0.000 0.833 126 K CB 1.104 33.584 32.500 -0.034 0.000 1.102 126 K HN 0.086 nan 8.250 nan 0.000 0.436 127 S N 1.235 116.784 115.700 -0.253 0.000 2.573 127 S HA -0.030 4.440 4.470 0.000 0.000 0.297 127 S C 0.400 174.562 174.600 -0.731 0.000 1.280 127 S CA -0.650 57.287 58.200 -0.438 0.000 1.061 127 S CB 0.232 63.169 63.200 -0.438 0.000 0.812 127 S HN 0.286 nan 8.310 nan 0.000 0.500 128 V N 4.223 123.818 119.914 -0.532 0.000 2.508 128 V HA 0.212 4.332 4.120 0.000 0.000 0.281 128 V C -0.532 175.219 176.094 -0.570 0.000 1.041 128 V CA -0.103 61.925 62.300 -0.452 0.000 1.016 128 V CB -0.636 31.036 31.823 -0.253 0.000 0.984 128 V HN 0.686 nan 8.190 nan 0.000 0.478 129 Y N 3.222 123.437 120.300 -0.143 0.000 2.509 129 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 129 Y C -0.042 175.768 175.900 -0.150 0.000 1.038 129 Y CA -1.786 56.225 58.100 -0.148 0.000 1.089 129 Y CB 1.039 39.482 38.460 -0.028 0.000 1.241 129 Y HN 0.470 nan 8.280 nan 0.000 0.468 130 F N 2.108 122.193 119.950 0.225 0.000 2.495 130 F HA 0.075 4.602 4.527 -0.000 0.000 0.365 130 F C 1.342 177.220 175.800 0.131 0.000 1.090 130 F CA 0.128 58.225 58.000 0.162 0.000 1.235 130 F CB 0.489 39.558 39.000 0.116 0.000 1.119 130 F HN 0.576 nan 8.300 nan 0.000 0.562 131 D N 2.226 122.830 120.400 0.340 0.000 2.123 131 D HA -0.027 4.613 4.640 0.000 0.000 0.200 131 D C 0.673 177.034 176.300 0.103 0.000 0.976 131 D CA 1.316 55.452 54.000 0.227 0.000 0.831 131 D CB 0.251 41.221 40.800 0.282 0.000 0.974 131 D HN 0.455 nan 8.370 nan 0.000 0.469 132 R N -0.168 120.355 120.500 0.038 0.000 2.744 132 R HA 0.577 4.917 4.340 0.000 0.000 0.279 132 R C -1.229 174.851 176.300 -0.366 0.000 0.977 132 R CA -0.621 55.263 56.100 -0.360 0.000 0.906 132 R CB 3.136 32.931 30.300 -0.841 0.000 1.197 132 R HN -0.230 nan 8.270 nan 0.000 0.463 133 V N 3.309 122.902 119.914 -0.535 0.000 2.577 133 V HA 0.522 4.642 4.120 0.000 0.000 0.303 133 V C -1.140 174.596 176.094 -0.596 0.000 1.042 133 V CA -0.721 61.326 62.300 -0.421 0.000 0.872 133 V CB 1.522 33.178 31.823 -0.277 0.000 0.998 133 V HN 0.544 nan 8.190 nan 0.000 0.423 134 F N 1.583 121.398 119.950 -0.224 0.000 2.520 134 F HA 0.682 5.209 4.527 0.000 0.000 0.322 134 F C 0.462 176.189 175.800 -0.121 0.000 1.103 134 F CA -0.489 57.403 58.000 -0.180 0.000 0.926 134 F CB 2.588 41.469 39.000 -0.198 0.000 1.154 134 F HN 0.362 nan 8.300 nan 0.000 0.453 135 T N 4.396 119.004 114.554 0.090 0.000 2.833 135 T HA 0.559 4.909 4.350 0.000 0.000 0.297 135 T C -0.301 174.435 174.700 0.060 0.000 1.015 135 T CA -0.365 61.761 62.100 0.042 0.000 0.963 135 T CB 0.541 69.411 68.868 0.004 0.000 0.955 135 T HN 0.283 nan 8.240 nan 0.000 0.449 136 I N 3.803 124.390 120.570 0.028 0.000 2.304 136 I HA 0.400 4.570 4.170 0.000 0.000 0.291 136 I C 0.625 176.748 176.117 0.010 0.000 1.018 136 I CA -0.259 61.044 61.300 0.006 0.000 1.260 136 I CB 0.899 38.848 38.000 -0.085 0.000 1.390 136 I HN 0.670 nan 8.210 nan 0.000 0.475 137 S N 4.579 120.334 115.700 0.092 0.000 2.599 137 S HA 0.523 4.993 4.470 0.000 0.000 0.294 137 S C -0.585 174.176 174.600 0.268 0.000 1.094 137 S CA -1.063 57.212 58.200 0.124 0.000 0.931 137 S CB 1.780 65.028 63.200 0.081 0.000 1.093 137 S HN 0.516 nan 8.310 nan 0.000 0.488 138 E N 1.730 122.088 120.200 0.263 0.000 2.383 138 E HA 0.252 4.602 4.350 0.000 0.000 0.264 138 E C 0.274 176.937 176.600 0.104 0.000 1.050 138 E CA -0.172 56.387 56.400 0.264 0.000 0.896 138 E CB 0.595 30.412 29.700 0.195 0.000 0.982 138 E HN 0.799 nan 8.360 nan 0.000 0.424 139 T N -1.206 113.354 114.554 0.011 0.000 2.898 139 T HA 0.353 4.703 4.350 0.000 0.000 0.301 139 T C 0.356 175.051 174.700 -0.008 0.000 1.049 139 T CA -0.922 61.168 62.100 -0.016 0.000 1.095 139 T CB 1.085 69.910 68.868 -0.072 0.000 0.976 139 T HN 0.503 nan 8.240 nan 0.000 0.539 140 A N 2.889 125.707 122.820 -0.004 0.000 2.546 140 A HA 0.408 4.728 4.320 0.000 0.000 0.243 140 A C 0.631 178.209 177.584 -0.009 0.000 1.063 140 A CA -0.122 51.914 52.037 -0.002 0.000 0.757 140 A CB -0.235 18.764 19.000 -0.002 0.000 0.991 140 A HN 0.855 nan 8.150 nan 0.000 0.503 141 R N 1.570 122.068 120.500 -0.004 0.000 2.795 141 R HA 0.501 4.841 4.340 0.000 0.000 0.275 141 R C -1.280 175.019 176.300 -0.002 0.000 0.981 141 R CA -0.925 55.172 56.100 -0.006 0.000 0.917 141 R CB 1.714 32.011 30.300 -0.004 0.000 1.202 141 R HN 0.560 nan 8.270 nan 0.000 0.469 142 I N 3.682 124.250 120.570 -0.003 0.000 2.442 142 I HA 0.256 4.426 4.170 0.000 0.000 0.279 142 I C -1.585 174.531 176.117 -0.001 0.000 1.081 142 I CA -2.020 59.280 61.300 -0.001 0.000 1.197 142 I CB -0.061 37.938 38.000 -0.002 0.000 1.394 142 I HN 0.471 nan 8.210 nan 0.000 0.488 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.102 63.100 0.003 0.000 0.800 143 P CB 0.000 31.703 31.700 0.005 0.000 0.726