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_D 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 0.792 121.085 120.300 -0.012 0.000 2.610 25 Y HA 0.446 4.996 4.550 0.000 0.000 0.332 25 Y C 0.328 176.219 175.900 -0.015 0.000 1.201 25 Y CA 0.698 58.788 58.100 -0.017 0.000 1.465 25 Y CB 0.784 39.232 38.460 -0.020 0.000 1.283 25 Y HN 0.484 nan 8.280 nan 0.000 0.563 26 Q N 7.984 127.232 119.800 -0.920 0.000 2.292 26 Q HA 0.370 4.710 4.340 0.000 0.000 0.270 26 Q C -2.415 172.993 176.000 -0.988 0.000 1.024 26 Q CA -2.068 53.316 55.803 -0.699 0.000 0.768 26 Q CB 1.802 30.346 28.738 -0.324 0.000 1.250 26 Q HN 0.519 nan 8.270 nan 0.000 0.447 27 P HA 0.252 nan 4.420 nan 0.000 0.274 27 P C -2.441 174.748 177.300 -0.185 0.000 1.256 27 P CA -1.307 61.609 63.100 -0.307 0.000 0.795 27 P CB -0.241 31.460 31.700 0.002 0.000 1.038 28 P HA -0.033 nan 4.420 nan 0.000 0.266 28 P C 1.260 178.617 177.300 0.095 0.000 1.193 28 P CA 0.211 63.291 63.100 -0.035 0.000 0.770 28 P CB 0.022 31.690 31.700 -0.054 0.000 0.836 29 S N 0.802 116.540 115.700 0.064 0.000 2.428 29 S HA -0.245 4.225 4.470 0.000 0.000 0.240 29 S C 0.974 175.622 174.600 0.080 0.000 1.036 29 S CA 1.821 60.054 58.200 0.056 0.000 1.009 29 S CB -0.831 62.388 63.200 0.032 0.000 0.803 29 S HN 0.657 nan 8.310 nan 0.000 0.486 30 D N -1.057 119.427 120.400 0.141 0.000 2.501 30 D HA 0.157 4.797 4.640 0.000 0.000 0.226 30 D C -0.654 175.639 176.300 -0.012 0.000 1.198 30 D CA -0.521 53.511 54.000 0.053 0.000 0.830 30 D CB -0.623 40.177 40.800 -0.001 0.000 1.014 30 D HN 0.505 nan 8.370 nan 0.000 0.496 31 Y N 0.752 121.052 120.300 -0.001 0.000 2.352 31 Y HA 0.375 4.925 4.550 0.000 0.000 0.339 31 Y C 0.486 176.390 175.900 0.006 0.000 0.992 31 Y CA -0.915 57.190 58.100 0.009 0.000 1.100 31 Y CB 2.137 40.610 38.460 0.022 0.000 1.192 31 Y HN -0.307 nan 8.280 nan 0.000 0.458 32 K N 3.169 123.634 120.400 0.108 0.000 2.270 32 K HA 0.255 4.575 4.320 0.000 0.000 0.255 32 K C -0.718 175.923 176.600 0.069 0.000 0.936 32 K CA -0.799 55.526 56.287 0.064 0.000 0.809 32 K CB 1.416 33.925 32.500 0.016 0.000 1.131 32 K HN 0.726 nan 8.250 nan 0.000 0.427 33 Q N 2.242 122.072 119.800 0.050 0.000 2.361 33 Q HA 0.049 4.389 4.340 0.000 0.000 0.276 33 Q C -1.020 174.971 176.000 -0.014 0.000 1.022 33 Q CA -0.168 55.655 55.803 0.033 0.000 0.898 33 Q CB 0.557 29.307 28.738 0.020 0.000 1.246 33 Q HN 0.645 nan 8.270 nan 0.000 0.410 34 C N 5.231 124.524 119.300 -0.012 0.000 2.289 34 C HA 0.211 4.671 4.460 0.000 0.000 0.340 34 C C 1.014 175.951 174.990 -0.088 0.000 1.152 34 C CA -0.482 58.512 59.018 -0.040 0.000 1.650 34 C CB -0.738 27.000 27.740 -0.003 0.000 2.203 34 C HN 0.860 nan 8.230 nan 0.000 0.511 35 K N 0.599 120.867 120.400 -0.220 0.000 2.353 35 K HA 0.077 4.397 4.320 0.000 0.000 0.195 35 K C 0.190 176.600 176.600 -0.318 0.000 1.031 35 K CA 0.412 56.513 56.287 -0.311 0.000 1.079 35 K CB 0.219 32.469 32.500 -0.417 0.000 0.857 35 K HN 0.702 nan 8.250 nan 0.000 0.535 36 H N 0.882 119.964 119.070 0.021 0.000 2.429 36 H HA 0.208 4.764 4.556 0.000 0.000 0.237 36 H C -0.511 174.830 175.328 0.022 0.000 1.378 36 H CA -0.521 55.539 56.048 0.020 0.000 1.170 36 H CB -0.346 29.426 29.762 0.017 0.000 1.671 36 H HN -0.046 nan 8.280 nan 0.000 0.541 37 L N 1.726 123.008 121.223 0.100 0.000 2.499 37 L HA 0.013 4.353 4.340 0.000 0.000 0.273 37 L C 0.828 177.746 176.870 0.081 0.000 1.195 37 L CA 0.201 55.084 54.840 0.071 0.000 0.882 37 L CB 0.472 42.557 42.059 0.044 0.000 1.133 37 L HN 0.041 nan 8.230 nan 0.000 0.483 38 K N 1.986 122.432 120.400 0.076 0.000 2.219 38 K HA 0.173 4.493 4.320 0.000 0.000 0.258 38 K C 0.240 176.896 176.600 0.094 0.000 1.008 38 K CA -0.273 56.060 56.287 0.077 0.000 0.928 38 K CB 0.791 33.335 32.500 0.073 0.000 0.983 38 K HN 0.688 nan 8.250 nan 0.000 0.484 39 S N 0.776 116.529 115.700 0.088 0.000 2.564 39 S HA 0.371 4.841 4.470 0.000 0.000 0.278 39 S C -0.340 174.361 174.600 0.168 0.000 1.333 39 S CA -0.647 57.616 58.200 0.103 0.000 1.048 39 S CB 0.210 63.443 63.200 0.056 0.000 0.900 39 S HN 0.478 nan 8.310 nan 0.000 0.505 40 F N 3.097 123.052 119.950 0.008 0.000 2.536 40 F HA 0.498 5.025 4.527 0.000 0.000 0.322 40 F C -2.517 173.283 175.800 -0.000 0.000 1.144 40 F CA -2.305 55.699 58.000 0.007 0.000 0.924 40 F CB 1.928 40.936 39.000 0.013 0.000 1.181 40 F HN 0.457 nan 8.300 nan 0.000 0.438 41 P HA 0.109 nan 4.420 nan 0.000 0.260 41 P C 0.850 177.966 177.300 -0.306 0.000 1.651 41 P CA 0.068 62.973 63.100 -0.325 0.000 1.139 41 P CB 0.688 32.210 31.700 -0.296 0.000 1.756 42 V N 2.610 122.485 119.914 -0.065 0.000 2.282 42 V HA -0.325 3.795 4.120 0.000 0.000 0.249 42 V C 2.658 178.742 176.094 -0.018 0.000 1.057 42 V CA 2.749 65.077 62.300 0.045 0.000 1.032 42 V CB -1.592 30.277 31.823 0.077 0.000 0.645 42 V HN 0.523 nan 8.190 nan 0.000 0.447 43 S N 0.161 115.838 115.700 -0.039 0.000 2.374 43 S HA -0.299 4.171 4.470 0.000 0.000 0.227 43 S C 1.797 176.365 174.600 -0.054 0.000 1.037 43 S CA 1.809 59.986 58.200 -0.040 0.000 1.024 43 S CB -0.667 62.509 63.200 -0.039 0.000 0.861 43 S HN 0.730 nan 8.310 nan 0.000 0.456 44 E N 1.099 121.245 120.200 -0.090 0.000 2.267 44 E HA -0.053 4.297 4.350 0.000 0.000 0.197 44 E C 1.941 178.500 176.600 -0.068 0.000 0.998 44 E CA 0.928 57.271 56.400 -0.095 0.000 0.830 44 E CB -0.420 29.193 29.700 -0.145 0.000 0.751 44 E HN 0.528 nan 8.360 nan 0.000 0.491 45 L N 1.377 122.570 121.223 -0.051 0.000 2.017 45 L HA -0.202 4.138 4.340 0.000 0.000 0.208 45 L C 2.351 179.216 176.870 -0.007 0.000 1.073 45 L CA 1.372 56.205 54.840 -0.012 0.000 0.745 45 L CB -0.402 41.667 42.059 0.016 0.000 0.894 45 L HN 0.085 nan 8.230 nan 0.000 0.432 46 K N 0.430 120.823 120.400 -0.013 0.000 2.664 46 K HA 0.017 4.337 4.320 0.000 0.000 0.193 46 K C 0.490 177.085 176.600 -0.009 0.000 1.028 46 K CA 0.537 56.818 56.287 -0.010 0.000 1.005 46 K CB -0.504 31.989 32.500 -0.012 0.000 0.815 46 K HN 0.233 nan 8.250 nan 0.000 0.496 47 G N 1.071 109.865 108.800 -0.010 0.000 2.417 47 G HA2 0.185 4.145 3.960 0.000 0.000 0.320 47 G HA3 0.185 4.145 3.960 0.000 0.000 0.320 47 G C -0.777 174.123 174.900 0.001 0.000 1.204 47 G CA -0.678 44.416 45.100 -0.009 0.000 0.923 47 G HN 0.009 nan 8.290 nan 0.000 0.466 48 D N 1.185 121.589 120.400 0.007 0.000 2.351 48 D HA -0.113 4.527 4.640 0.000 0.000 0.216 48 D C 1.881 178.192 176.300 0.018 0.000 0.968 48 D CA 0.689 54.700 54.000 0.017 0.000 0.899 48 D CB 0.357 41.167 40.800 0.016 0.000 0.907 48 D HN 0.418 nan 8.370 nan 0.000 0.514 49 N N -0.165 118.538 118.700 0.006 0.000 2.446 49 N HA -0.026 4.714 4.740 0.000 0.000 0.179 49 N C -0.197 175.310 175.510 -0.006 0.000 1.054 49 N CA 0.548 53.599 53.050 0.001 0.000 0.905 49 N CB 0.356 38.836 38.487 -0.011 0.000 0.973 49 N HN -0.045 nan 8.380 nan 0.000 0.448 50 K N 0.802 121.197 120.400 -0.008 0.000 2.164 50 K HA 0.292 4.612 4.320 0.000 0.000 0.258 50 K C -0.710 175.905 176.600 0.025 0.000 0.951 50 K CA -0.369 55.906 56.287 -0.021 0.000 0.844 50 K CB 1.933 34.404 32.500 -0.049 0.000 1.099 50 K HN 0.141 nan 8.250 nan 0.000 0.435 51 E N 1.696 121.912 120.200 0.027 0.000 2.212 51 E HA 0.257 4.607 4.350 0.000 0.000 0.268 51 E C -1.178 175.516 176.600 0.158 0.000 0.902 51 E CA -1.045 55.447 56.400 0.153 0.000 0.779 51 E CB 1.927 31.815 29.700 0.313 0.000 1.172 51 E HN 0.146 nan 8.360 nan 0.000 0.409 52 L N 3.876 125.288 121.223 0.316 0.000 2.257 52 L HA 0.413 4.753 4.340 0.000 0.000 0.290 52 L C -1.600 175.722 176.870 0.752 0.000 1.044 52 L CA -0.203 54.877 54.840 0.400 0.000 0.810 52 L CB 0.154 42.368 42.059 0.260 0.000 1.193 52 L HN 0.442 nan 8.230 nan 0.000 0.425 53 W N 5.316 126.834 121.300 0.364 0.000 2.647 53 W HA 0.668 5.328 4.660 0.000 0.000 0.353 53 W C -0.495 176.107 176.519 0.138 0.000 1.080 53 W CA -0.824 56.693 57.345 0.286 0.000 1.208 53 W CB 1.453 31.045 29.460 0.220 0.000 1.396 53 W HN 0.383 nan 8.180 nan 0.000 0.573 57 V N 4.133 124.027 119.914 -0.033 0.000 2.823 57 V HA 0.522 4.642 4.120 0.000 0.000 0.312 57 V C -2.179 173.887 176.094 -0.047 0.000 1.072 57 V CA -1.826 60.434 62.300 -0.065 0.000 0.937 57 V CB 2.015 33.784 31.823 -0.090 0.000 1.013 57 V HN 0.725 nan 8.190 nan 0.000 0.430 58 P HA 0.161 nan 4.420 nan 0.000 0.266 58 P C 0.501 177.799 177.300 -0.003 0.000 1.195 58 P CA 0.005 63.107 63.100 0.004 0.000 0.768 58 P CB 0.689 32.427 31.700 0.063 0.000 0.838 59 A N 3.421 126.249 122.820 0.013 0.000 2.070 59 A HA -0.200 4.120 4.320 0.000 0.000 0.220 59 A C 1.671 179.266 177.584 0.017 0.000 1.159 59 A CA 1.611 53.654 52.037 0.011 0.000 0.656 59 A CB -1.102 17.907 19.000 0.014 0.000 0.800 59 A HN 0.711 nan 8.150 nan 0.000 0.453 60 N N 0.109 118.830 118.700 0.035 0.000 2.550 60 N HA 0.016 4.756 4.740 0.000 0.000 0.186 60 N C 0.217 175.757 175.510 0.049 0.000 1.110 60 N CA 0.317 53.395 53.050 0.047 0.000 0.912 60 N CB -0.634 37.893 38.487 0.065 0.000 0.968 60 N HN 0.495 nan 8.380 nan 0.000 0.448 61 I N 0.939 121.522 120.570 0.023 0.000 2.371 61 I HA 0.028 4.198 4.170 0.000 0.000 0.290 61 I C -0.127 175.985 176.117 -0.007 0.000 1.028 61 I CA -0.556 60.744 61.300 -0.000 0.000 1.345 61 I CB 0.650 38.586 38.000 -0.107 0.000 1.407 61 I HN -0.074 nan 8.210 nan 0.000 0.501 62 D N 7.526 127.930 120.400 0.007 0.000 2.453 62 D HA 0.153 4.793 4.640 0.000 0.000 0.223 62 D C 1.166 177.463 176.300 -0.006 0.000 1.183 62 D CA -0.259 53.743 54.000 0.003 0.000 0.933 62 D CB 0.686 41.493 40.800 0.012 0.000 1.038 62 D HN 0.286 nan 8.370 nan 0.000 0.513 63 I N 2.125 122.686 120.570 -0.015 0.000 2.264 63 I HA -0.261 3.909 4.170 0.000 0.000 0.248 63 I C 2.294 178.405 176.117 -0.009 0.000 1.111 63 I CA 0.926 62.215 61.300 -0.019 0.000 1.382 63 I CB -1.354 36.634 38.000 -0.020 0.000 1.060 63 I HN 0.403 nan 8.210 nan 0.000 0.418 64 S N 0.611 116.310 115.700 -0.003 0.000 2.419 64 S HA -0.201 4.269 4.470 0.000 0.000 0.235 64 S C 1.706 176.306 174.600 -0.000 0.000 1.019 64 S CA 0.865 59.065 58.200 -0.000 0.000 0.982 64 S CB -0.330 62.872 63.200 0.003 0.000 0.789 64 S HN 0.446 nan 8.310 nan 0.000 0.490 65 Q N 0.626 120.427 119.800 0.001 0.000 2.432 65 Q HA 0.368 4.708 4.340 0.000 0.000 0.205 65 Q C 0.415 176.416 176.000 0.003 0.000 0.945 65 Q CA 0.173 55.979 55.803 0.004 0.000 0.924 65 Q CB -0.246 28.498 28.738 0.009 0.000 1.016 65 Q HN 0.591 nan 8.270 nan 0.000 0.503 66 L N 0.719 121.940 121.223 -0.003 0.000 2.350 66 L HA 0.159 4.499 4.340 0.000 0.000 0.275 66 L C 1.337 178.202 176.870 -0.009 0.000 1.099 66 L CA -0.021 54.815 54.840 -0.006 0.000 0.808 66 L CB 0.791 42.841 42.059 -0.015 0.000 1.149 66 L HN -0.111 nan 8.230 nan 0.000 0.442 67 K N 0.489 120.885 120.400 -0.008 0.000 2.370 67 K HA 0.131 4.451 4.320 0.000 0.000 0.194 67 K C 0.103 176.693 176.600 -0.015 0.000 1.070 67 K CA 0.175 56.456 56.287 -0.010 0.000 0.998 67 K CB 0.797 33.293 32.500 -0.006 0.000 0.911 67 K HN 0.714 nan 8.250 nan 0.000 0.533 68 S N -0.063 115.628 115.700 -0.015 0.000 2.556 68 S HA 0.491 4.961 4.470 0.000 0.000 0.271 68 S C -1.047 173.540 174.600 -0.022 0.000 1.135 68 S CA -1.023 57.166 58.200 -0.019 0.000 0.858 68 S CB 1.376 64.569 63.200 -0.012 0.000 1.114 68 S HN 0.032 nan 8.310 nan 0.000 0.468 69 L N 2.060 123.267 121.223 -0.028 0.000 2.301 69 L HA 0.452 4.792 4.340 0.000 0.000 0.278 69 L C -2.255 174.596 176.870 -0.032 0.000 1.022 69 L CA -1.868 52.949 54.840 -0.038 0.000 0.854 69 L CB 1.579 43.612 42.059 -0.043 0.000 1.226 69 L HN 0.586 nan 8.230 nan 0.000 0.429 70 P HA 0.161 nan 4.420 nan 0.000 0.237 70 P C -0.186 177.098 177.300 -0.027 0.000 1.723 70 P CA -0.110 62.984 63.100 -0.011 0.000 0.882 70 P CB -0.195 31.510 31.700 0.008 0.000 1.810 71 L N 0.513 121.690 121.223 -0.077 0.000 2.455 71 L HA 0.134 4.474 4.340 0.000 0.000 0.272 71 L C 0.823 177.658 176.870 -0.059 0.000 1.174 71 L CA 0.025 54.768 54.840 -0.162 0.000 0.869 71 L CB 0.242 42.029 42.059 -0.454 0.000 1.130 71 L HN 0.000 nan 8.230 nan 0.000 0.474 72 D N 1.674 122.074 120.400 0.001 0.000 2.428 72 D HA 0.052 4.692 4.640 0.000 0.000 0.221 72 D C 1.006 177.389 176.300 0.137 0.000 1.123 72 D CA -0.131 53.908 54.000 0.066 0.000 0.869 72 D CB 1.492 42.328 40.800 0.061 0.000 1.032 72 D HN 0.476 nan 8.370 nan 0.000 0.506 73 T N 2.197 116.852 114.554 0.168 0.000 2.897 73 T HA -0.154 4.196 4.350 0.000 0.000 0.271 73 T C 0.757 175.544 174.700 0.145 0.000 1.084 73 T CA 1.186 63.429 62.100 0.239 0.000 1.123 73 T CB 0.074 69.104 68.868 0.271 0.000 0.865 73 T HN 0.332 nan 8.240 nan 0.000 0.496 74 D N 0.516 120.978 120.400 0.104 0.000 2.349 74 D HA 0.295 4.935 4.640 0.000 0.000 0.215 74 D C 0.437 176.768 176.300 0.051 0.000 1.016 74 D CA 0.122 54.161 54.000 0.066 0.000 0.870 74 D CB 0.157 40.991 40.800 0.057 0.000 0.917 74 D HN 0.440 nan 8.370 nan 0.000 0.524 75 A N -0.437 122.422 122.820 0.066 0.000 2.325 75 A HA 0.497 4.817 4.320 0.000 0.000 0.333 75 A C 1.196 178.802 177.584 0.037 0.000 1.155 75 A CA -0.422 51.645 52.037 0.051 0.000 0.814 75 A CB 1.299 20.336 19.000 0.062 0.000 1.206 75 A HN -0.041 nan 8.150 nan 0.000 0.482 76 T N 0.412 114.972 114.554 0.010 0.000 2.814 76 T HA 0.121 4.471 4.350 0.000 0.000 0.254 76 T C 0.376 175.078 174.700 0.002 0.000 1.037 76 T CA 1.253 63.342 62.100 -0.019 0.000 1.143 76 T CB -0.003 68.850 68.868 -0.024 0.000 0.866 76 T HN 0.395 nan 8.240 nan 0.000 0.431 77 V N 2.306 122.230 119.914 0.017 0.000 2.487 77 V HA 0.684 4.804 4.120 0.000 0.000 0.298 77 V C -0.302 175.815 176.094 0.040 0.000 1.028 77 V CA -0.641 61.676 62.300 0.028 0.000 0.860 77 V CB 1.651 33.483 31.823 0.016 0.000 0.991 77 V HN 0.573 nan 8.190 nan 0.000 0.427 78 S N 2.982 118.714 115.700 0.054 0.000 2.880 78 S HA 0.857 5.327 4.470 0.000 0.000 0.308 78 S C -0.409 174.226 174.600 0.059 0.000 1.195 78 S CA -0.225 58.007 58.200 0.053 0.000 0.866 78 S CB 2.304 65.539 63.200 0.059 0.000 1.254 78 S HN 0.944 nan 8.310 nan 0.000 0.571 79 T N -1.645 112.945 114.554 0.059 0.000 2.900 79 T HA 0.761 5.111 4.350 0.000 0.000 0.295 79 T C -1.287 173.462 174.700 0.082 0.000 1.044 79 T CA -0.728 61.417 62.100 0.074 0.000 0.995 79 T CB 1.399 70.299 68.868 0.054 0.000 1.072 79 T HN 0.814 nan 8.240 nan 0.000 0.473 80 V N 2.120 122.111 119.914 0.128 0.000 2.447 80 V HA 0.397 4.517 4.120 0.000 0.000 0.292 80 V C -0.072 176.144 176.094 0.203 0.000 1.021 80 V CA -0.764 61.609 62.300 0.121 0.000 0.850 80 V CB 1.366 33.230 31.823 0.068 0.000 1.005 80 V HN 1.071 nan 8.190 nan 0.000 0.426 81 E N 5.572 125.849 120.200 0.129 0.000 2.003 81 E HA 0.387 4.737 4.350 0.000 0.000 0.279 81 E C -0.970 175.720 176.600 0.149 0.000 1.132 81 E CA -0.603 55.870 56.400 0.122 0.000 0.888 81 E CB 0.563 30.297 29.700 0.057 0.000 1.056 81 E HN 0.605 nan 8.360 nan 0.000 0.399 82 L N 3.085 124.467 121.223 0.264 0.000 2.388 82 L HA 0.791 5.132 4.340 0.000 0.000 0.267 82 L C 0.286 177.291 176.870 0.226 0.000 0.995 82 L CA -0.006 54.958 54.840 0.206 0.000 0.864 82 L CB 1.388 43.505 42.059 0.097 0.000 1.216 82 L HN 0.633 nan 8.230 nan 0.000 0.430 83 G N 2.126 110.998 108.800 0.121 0.000 2.754 83 G HA2 -0.279 3.681 3.960 0.000 0.000 0.241 83 G HA3 -0.279 3.681 3.960 0.000 0.000 0.241 83 G C 0.478 175.414 174.900 0.060 0.000 1.281 83 G CA 0.266 45.420 45.100 0.090 0.000 0.971 83 G HN 0.837 nan 8.290 nan 0.000 0.569 84 S N 0.385 116.111 115.700 0.044 0.000 2.502 84 S HA 0.319 4.789 4.470 0.000 0.000 0.215 84 S C 0.936 175.513 174.600 -0.039 0.000 1.009 84 S CA 1.122 59.325 58.200 0.005 0.000 0.908 84 S CB -0.136 63.064 63.200 -0.000 0.000 0.801 84 S HN 0.507 nan 8.310 nan 0.000 0.505 85 K N 1.968 122.326 120.400 -0.069 0.000 2.110 85 K HA 0.387 4.707 4.320 0.000 0.000 0.263 85 K C -0.914 175.440 176.600 -0.410 0.000 0.975 85 K CA -0.644 55.478 56.287 -0.275 0.000 0.895 85 K CB 0.701 32.958 32.500 -0.405 0.000 1.060 85 K HN 0.076 nan 8.250 nan 0.000 0.448 86 N N 1.566 119.972 118.700 -0.491 0.000 2.443 86 N HA 0.438 5.178 4.740 0.000 0.000 0.295 86 N C -1.105 174.057 175.510 -0.581 0.000 1.076 86 N CA -0.210 52.632 53.050 -0.347 0.000 0.919 86 N CB 0.686 39.080 38.487 -0.155 0.000 1.176 86 N HN 0.291 nan 8.380 nan 0.000 0.487 87 F N -0.176 119.776 119.950 0.003 0.000 2.593 87 F HA 0.433 4.960 4.527 0.000 0.000 0.320 87 F C 0.345 176.149 175.800 0.008 0.000 1.060 87 F CA -0.984 57.019 58.000 0.005 0.000 0.940 87 F CB 1.399 40.402 39.000 0.005 0.000 1.268 87 F HN 0.226 nan 8.300 nan 0.000 0.475 88 N N -0.065 118.762 118.700 0.212 0.000 2.473 88 N HA 0.660 5.400 4.740 0.000 0.000 0.291 88 N C -1.625 173.958 175.510 0.123 0.000 1.083 88 N CA -0.537 52.588 53.050 0.126 0.000 0.951 88 N CB 1.881 40.418 38.487 0.083 0.000 1.164 88 N HN 0.213 nan 8.380 nan 0.000 0.480 89 V N 2.494 122.466 119.914 0.097 0.000 2.483 89 V HA 0.382 4.502 4.120 0.000 0.000 0.297 89 V C -0.931 175.222 176.094 0.098 0.000 1.027 89 V CA -0.744 61.618 62.300 0.103 0.000 0.855 89 V CB 1.403 33.285 31.823 0.099 0.000 0.995 89 V HN 0.438 nan 8.190 nan 0.000 0.424 90 L N 4.368 125.644 121.223 0.087 0.000 2.305 90 L HA 0.529 4.869 4.340 0.000 0.000 0.284 90 L C 0.024 176.880 176.870 -0.023 0.000 1.013 90 L CA 0.135 54.991 54.840 0.028 0.000 0.819 90 L CB 1.635 43.692 42.059 -0.004 0.000 1.227 90 L HN 0.763 nan 8.230 nan 0.000 0.417 91 Q N 3.934 123.656 119.800 -0.130 0.000 2.681 91 Q HA 0.171 4.511 4.340 0.000 0.000 0.222 91 Q C 0.445 176.240 176.000 -0.341 0.000 1.258 91 Q CA -0.127 55.400 55.803 -0.461 0.000 1.014 91 Q CB 0.243 28.692 28.738 -0.481 0.000 1.384 91 Q HN 0.767 nan 8.270 nan 0.000 0.570 92 N N 0.404 118.924 118.700 -0.299 0.000 2.132 92 N HA -0.178 4.562 4.740 0.000 0.000 0.191 92 N C 1.223 176.618 175.510 -0.191 0.000 1.015 92 N CA 2.121 55.051 53.050 -0.198 0.000 0.864 92 N CB 0.075 38.459 38.487 -0.173 0.000 1.006 92 N HN 0.560 nan 8.380 nan 0.000 0.430 93 T N -2.895 111.507 114.554 -0.253 0.000 3.148 93 T HA 0.147 4.497 4.350 0.000 0.000 0.253 93 T C 1.384 175.985 174.700 -0.164 0.000 1.134 93 T CA 0.186 62.169 62.100 -0.195 0.000 1.051 93 T CB 0.129 68.870 68.868 -0.212 0.000 0.959 93 T HN -0.078 nan 8.240 nan 0.000 0.525 94 S N 1.685 117.280 115.700 -0.175 0.000 2.575 94 S HA 0.238 4.708 4.470 0.000 0.000 0.237 94 S C 0.714 175.261 174.600 -0.090 0.000 0.975 94 S CA -0.385 57.739 58.200 -0.126 0.000 0.960 94 S CB 0.189 63.308 63.200 -0.136 0.000 0.822 94 S HN 0.864 nan 8.310 nan 0.000 0.472 95 T N -1.937 112.564 114.554 -0.089 0.000 2.916 95 T HA 0.401 4.751 4.350 0.000 0.000 0.292 95 T C 0.643 175.308 174.700 -0.058 0.000 1.064 95 T CA -0.734 61.326 62.100 -0.066 0.000 1.011 95 T CB 1.702 70.529 68.868 -0.067 0.000 1.152 95 T HN -0.037 nan 8.240 nan 0.000 0.510 96 Q N 0.066 119.839 119.800 -0.046 0.000 2.084 96 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 96 Q C 1.403 177.377 176.000 -0.043 0.000 0.978 96 Q CA 2.175 57.954 55.803 -0.041 0.000 0.844 96 Q CB -0.054 28.665 28.738 -0.032 0.000 0.898 96 Q HN 0.847 nan 8.270 nan 0.000 0.426 97 E N -1.240 118.934 120.200 -0.043 0.000 2.250 97 E HA 0.027 4.377 4.350 0.000 0.000 0.192 97 E C 1.447 178.017 176.600 -0.049 0.000 0.986 97 E CA 0.925 57.300 56.400 -0.041 0.000 0.849 97 E CB 0.040 29.720 29.700 -0.035 0.000 0.797 97 E HN 0.427 nan 8.360 nan 0.000 0.482 98 G N 0.529 109.292 108.800 -0.061 0.000 3.088 98 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 98 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 98 G C 1.417 176.270 174.900 -0.078 0.000 1.159 98 G CA 0.419 45.476 45.100 -0.072 0.000 0.760 98 G HN 0.310 nan 8.290 nan 0.000 0.550 99 S N -0.281 115.375 115.700 -0.073 0.000 2.371 99 S HA -0.050 4.420 4.470 0.000 0.000 0.224 99 S C 0.861 175.417 174.600 -0.073 0.000 1.029 99 S CA 0.405 58.561 58.200 -0.073 0.000 0.978 99 S CB -0.034 63.127 63.200 -0.066 0.000 0.833 99 S HN 0.160 nan 8.310 nan 0.000 0.466 100 D N 2.298 122.652 120.400 -0.076 0.000 2.336 100 D HA 0.210 4.850 4.640 0.000 0.000 0.249 100 D C -0.575 175.674 176.300 -0.086 0.000 1.213 100 D CA 0.025 53.965 54.000 -0.100 0.000 0.870 100 D CB 0.105 40.850 40.800 -0.091 0.000 1.076 100 D HN 0.278 nan 8.370 nan 0.000 0.483 101 N N 2.026 120.665 118.700 -0.101 0.000 2.365 101 N HA -0.032 4.708 4.740 0.000 0.000 0.257 101 N C 1.060 176.547 175.510 -0.039 0.000 1.287 101 N CA 0.050 53.088 53.050 -0.020 0.000 0.882 101 N CB 0.958 39.494 38.487 0.081 0.000 1.250 101 N HN 0.422 nan 8.380 nan 0.000 0.507 102 T N -1.553 112.869 114.554 -0.220 0.000 3.155 102 T HA -0.086 4.264 4.350 0.000 0.000 0.264 102 T C 1.361 176.074 174.700 0.021 0.000 1.160 102 T CA 0.585 62.515 62.100 -0.284 0.000 1.075 102 T CB -0.197 68.405 68.868 -0.444 0.000 0.921 102 T HN 0.213 nan 8.240 nan 0.000 0.533 103 N N 1.330 120.048 118.700 0.029 0.000 2.424 103 N HA 0.032 4.772 4.740 0.000 0.000 0.178 103 N C 0.342 175.908 175.510 0.093 0.000 1.060 103 N CA 0.037 53.119 53.050 0.053 0.000 0.901 103 N CB -0.150 38.353 38.487 0.026 0.000 0.979 103 N HN 0.429 nan 8.380 nan 0.000 0.451 104 L N 2.102 123.413 121.223 0.146 0.000 2.257 104 L HA 0.323 4.663 4.340 0.000 0.000 0.290 104 L C -0.241 176.737 176.870 0.181 0.000 1.044 104 L CA -0.665 54.290 54.840 0.191 0.000 0.810 104 L CB 1.390 43.632 42.059 0.305 0.000 1.193 104 L HN 0.033 nan 8.230 nan 0.000 0.425 105 S N 3.548 119.311 115.700 0.104 0.000 2.454 105 S HA 0.579 5.049 4.470 0.000 0.000 0.306 105 S C -0.655 173.938 174.600 -0.012 0.000 1.100 105 S CA -0.823 57.388 58.200 0.019 0.000 1.087 105 S CB 2.204 65.405 63.200 0.002 0.000 1.019 105 S HN 0.436 nan 8.310 nan 0.000 0.480 106 L N 4.167 125.326 121.223 -0.106 0.000 2.281 106 L HA 0.503 4.843 4.340 0.000 0.000 0.285 106 L C -1.054 175.743 176.870 -0.122 0.000 1.074 106 L CA -0.424 54.343 54.840 -0.121 0.000 0.817 106 L CB 0.176 42.091 42.059 -0.240 0.000 1.168 106 L HN 0.714 nan 8.230 nan 0.000 0.434 107 L N 7.138 128.300 121.223 -0.102 0.000 2.282 107 L HA 0.556 4.896 4.340 0.000 0.000 0.288 107 L C -0.074 176.718 176.870 -0.130 0.000 1.033 107 L CA -0.606 54.178 54.840 -0.094 0.000 0.807 107 L CB 1.165 43.186 42.059 -0.063 0.000 1.209 107 L HN 0.616 nan 8.230 nan 0.000 0.423 108 I N 0.900 121.405 120.570 -0.108 0.000 2.603 108 I HA 0.675 4.845 4.170 0.000 0.000 0.300 108 I C -2.569 173.531 176.117 -0.029 0.000 1.017 108 I CA -2.602 58.638 61.300 -0.100 0.000 1.098 108 I CB 2.315 40.276 38.000 -0.066 0.000 1.279 108 I HN 0.283 nan 8.210 nan 0.000 0.437 109 P HA 0.154 nan 4.420 nan 0.000 0.275 109 P C -0.380 176.940 177.300 0.034 0.000 1.227 109 P CA -0.050 63.062 63.100 0.020 0.000 0.781 109 P CB 1.241 32.962 31.700 0.036 0.000 0.906 110 S N 1.291 117.005 115.700 0.023 0.000 2.686 110 S HA 0.270 4.740 4.470 0.000 0.000 0.270 110 S C 0.588 175.204 174.600 0.027 0.000 1.194 110 S CA -0.599 57.615 58.200 0.022 0.000 0.990 110 S CB 0.715 63.922 63.200 0.011 0.000 1.029 110 S HN 0.451 nan 8.310 nan 0.000 0.560 111 E N -0.514 119.699 120.200 0.022 0.000 2.499 111 E HA 0.175 4.525 4.350 0.000 0.000 0.199 111 E C 0.773 177.383 176.600 0.016 0.000 1.016 111 E CA -0.171 56.241 56.400 0.020 0.000 0.933 111 E CB 0.197 29.908 29.700 0.018 0.000 1.050 111 E HN 0.523 nan 8.360 nan 0.000 0.462 112 K N 0.593 121.002 120.400 0.015 0.000 2.276 112 K HA 0.141 4.461 4.320 0.000 0.000 0.198 112 K C 0.232 176.842 176.600 0.017 0.000 1.052 112 K CA 0.754 57.048 56.287 0.013 0.000 0.984 112 K CB 0.573 33.078 32.500 0.008 0.000 0.836 112 K HN -0.116 nan 8.250 nan 0.000 0.490 113 K N -0.370 120.042 120.400 0.021 0.000 2.639 113 K HA 0.175 4.495 4.320 0.000 0.000 0.279 113 K C -0.921 175.699 176.600 0.033 0.000 0.976 113 K CA -0.416 55.888 56.287 0.028 0.000 0.861 113 K CB 1.609 34.123 32.500 0.023 0.000 1.436 113 K HN -0.223 nan 8.250 nan 0.000 0.400 114 K N 1.468 121.898 120.400 0.049 0.000 2.476 114 K HA -0.025 4.295 4.320 0.000 0.000 0.196 114 K C 0.849 177.473 176.600 0.041 0.000 1.025 114 K CA 0.421 56.743 56.287 0.058 0.000 1.138 114 K CB 0.321 32.878 32.500 0.094 0.000 0.860 114 K HN 0.526 nan 8.250 nan 0.000 0.515 115 E N -0.253 119.960 120.200 0.022 0.000 2.413 115 E HA -0.022 4.328 4.350 0.000 0.000 0.203 115 E C 0.268 176.866 176.600 -0.004 0.000 0.957 115 E CA 0.142 56.541 56.400 -0.002 0.000 0.950 115 E CB 0.363 30.056 29.700 -0.012 0.000 0.957 115 E HN 0.003 nan 8.360 nan 0.000 0.497 116 T N -0.222 114.332 114.554 0.001 0.000 2.888 116 T HA 0.660 5.010 4.350 0.000 0.000 0.284 116 T C -0.358 174.337 174.700 -0.009 0.000 1.017 116 T CA -0.892 61.204 62.100 -0.007 0.000 1.022 116 T CB 1.871 70.735 68.868 -0.007 0.000 1.013 116 T HN 0.045 nan 8.240 nan 0.000 0.465 117 L N 1.457 122.669 121.223 -0.019 0.000 2.333 117 L HA 0.727 5.067 4.340 0.000 0.000 0.269 117 L C 0.211 177.063 176.870 -0.030 0.000 1.010 117 L CA -0.913 53.912 54.840 -0.025 0.000 0.818 117 L CB 1.983 44.022 42.059 -0.034 0.000 1.306 117 L HN 0.663 nan 8.230 nan 0.000 0.430 118 K N 0.333 120.714 120.400 -0.032 0.000 2.482 118 K HA 0.576 4.896 4.320 0.000 0.000 0.257 118 K C -1.449 175.124 176.600 -0.046 0.000 0.969 118 K CA -1.004 55.262 56.287 -0.035 0.000 0.842 118 K CB 2.669 35.154 32.500 -0.025 0.000 1.359 118 K HN 0.156 nan 8.250 nan 0.000 0.441 119 V N 2.096 121.979 119.914 -0.051 0.000 2.521 119 V HA 0.074 4.194 4.120 0.000 0.000 0.286 119 V C 0.332 176.382 176.094 -0.073 0.000 1.034 119 V CA -0.345 61.914 62.300 -0.068 0.000 1.045 119 V CB 0.766 32.548 31.823 -0.067 0.000 0.974 119 V HN 0.867 nan 8.190 nan 0.000 0.480 120 A N 5.050 127.815 122.820 -0.091 0.000 2.522 120 A HA 0.504 4.824 4.320 0.000 0.000 0.256 120 A C 0.679 178.198 177.584 -0.107 0.000 1.086 120 A CA 0.164 52.152 52.037 -0.081 0.000 0.763 120 A CB -0.248 18.701 19.000 -0.086 0.000 1.024 120 A HN 1.017 nan 8.150 nan 0.000 0.502 121 T N 0.469 114.976 114.554 -0.079 0.000 2.876 121 T HA 0.635 4.985 4.350 0.000 0.000 0.289 121 T C 0.164 174.823 174.700 -0.068 0.000 1.014 121 T CA -0.217 61.829 62.100 -0.090 0.000 0.986 121 T CB 1.509 70.334 68.868 -0.072 0.000 1.021 121 T HN 0.825 nan 8.240 nan 0.000 0.458 122 S N 0.542 116.195 115.700 -0.077 0.000 2.661 122 S HA 0.226 4.696 4.470 0.000 0.000 0.265 122 S C 1.620 176.198 174.600 -0.036 0.000 1.225 122 S CA -0.393 57.776 58.200 -0.051 0.000 0.986 122 S CB 0.451 63.619 63.200 -0.053 0.000 1.008 122 S HN 0.887 nan 8.310 nan 0.000 0.565 123 K N 0.599 120.984 120.400 -0.024 0.000 2.113 123 K HA -0.159 4.161 4.320 0.000 0.000 0.208 123 K C 0.971 177.560 176.600 -0.017 0.000 1.047 123 K CA 2.044 58.320 56.287 -0.018 0.000 0.928 123 K CB -0.719 31.774 32.500 -0.012 0.000 0.716 123 K HN 0.695 nan 8.250 nan 0.000 0.446 124 D N -0.368 120.021 120.400 -0.019 0.000 2.363 124 D HA -0.115 4.525 4.640 0.000 0.000 0.220 124 D C 0.475 176.763 176.300 -0.020 0.000 0.994 124 D CA 0.276 54.267 54.000 -0.016 0.000 0.890 124 D CB -0.072 40.721 40.800 -0.011 0.000 0.906 124 D HN 0.303 nan 8.370 nan 0.000 0.530 125 N N -0.717 117.965 118.700 -0.030 0.000 2.984 125 N HA -0.182 4.558 4.740 0.000 0.000 0.227 125 N C -0.795 174.685 175.510 -0.049 0.000 0.903 125 N CA 0.702 53.731 53.050 -0.035 0.000 0.995 125 N CB -1.012 37.461 38.487 -0.024 0.000 1.065 125 N HN 0.371 nan 8.380 nan 0.000 0.585 126 K N 0.914 121.281 120.400 -0.055 0.000 2.258 126 K HA 0.266 4.586 4.320 0.000 0.000 0.264 126 K C 0.315 176.816 176.600 -0.165 0.000 1.007 126 K CA 0.032 56.272 56.287 -0.078 0.000 0.941 126 K CB 0.414 32.885 32.500 -0.048 0.000 0.966 126 K HN 0.130 nan 8.250 nan 0.000 0.480 127 S N 1.074 116.621 115.700 -0.255 0.000 2.549 127 S HA 0.064 4.534 4.470 0.000 0.000 0.283 127 S C 0.067 174.220 174.600 -0.746 0.000 1.320 127 S CA -0.941 56.997 58.200 -0.436 0.000 1.058 127 S CB 0.650 63.598 63.200 -0.420 0.000 0.882 127 S HN 0.264 nan 8.310 nan 0.000 0.498 128 V N 4.116 123.702 119.914 -0.546 0.000 2.488 128 V HA 0.235 4.355 4.120 0.000 0.000 0.277 128 V C -0.713 175.036 176.094 -0.575 0.000 1.046 128 V CA -0.175 61.847 62.300 -0.464 0.000 0.986 128 V CB -0.594 31.076 31.823 -0.254 0.000 0.989 128 V HN 0.706 nan 8.190 nan 0.000 0.475 129 Y N 3.321 123.527 120.300 -0.157 0.000 2.549 129 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 129 Y C -0.059 175.739 175.900 -0.169 0.000 1.053 129 Y CA -1.788 56.210 58.100 -0.170 0.000 1.105 129 Y CB 1.043 39.479 38.460 -0.041 0.000 1.258 129 Y HN 0.468 nan 8.280 nan 0.000 0.478 130 F N 2.016 122.104 119.950 0.230 0.000 2.495 130 F HA 0.101 4.628 4.527 0.000 0.000 0.365 130 F C 1.326 177.208 175.800 0.137 0.000 1.090 130 F CA 0.030 58.132 58.000 0.169 0.000 1.235 130 F CB 0.517 39.592 39.000 0.125 0.000 1.119 130 F HN 0.569 nan 8.300 nan 0.000 0.562 131 D N 2.131 122.740 120.400 0.349 0.000 2.123 131 D HA -0.027 4.613 4.640 0.000 0.000 0.200 131 D C 0.645 177.010 176.300 0.108 0.000 0.976 131 D CA 1.322 55.460 54.000 0.231 0.000 0.831 131 D CB 0.251 41.223 40.800 0.287 0.000 0.974 131 D HN 0.451 nan 8.370 nan 0.000 0.469 132 R N -0.133 120.395 120.500 0.046 0.000 2.673 132 R HA 0.567 4.907 4.340 0.000 0.000 0.281 132 R C -1.244 174.863 176.300 -0.322 0.000 0.991 132 R CA -0.600 55.294 56.100 -0.343 0.000 0.896 132 R CB 3.140 32.936 30.300 -0.840 0.000 1.201 132 R HN -0.225 nan 8.270 nan 0.000 0.457 133 V N 3.664 123.316 119.914 -0.437 0.000 2.483 133 V HA 0.492 4.612 4.120 0.000 0.000 0.297 133 V C -1.105 174.701 176.094 -0.480 0.000 1.027 133 V CA -0.647 61.452 62.300 -0.334 0.000 0.855 133 V CB 1.464 33.148 31.823 -0.232 0.000 0.995 133 V HN 0.546 nan 8.190 nan 0.000 0.424 134 F N 1.850 121.658 119.950 -0.237 0.000 2.482 134 F HA 0.594 5.121 4.527 0.000 0.000 0.331 134 F C 0.626 176.350 175.800 -0.127 0.000 1.115 134 F CA -0.417 57.467 58.000 -0.193 0.000 0.955 134 F CB 2.347 41.222 39.000 -0.209 0.000 1.136 134 F HN 0.337 nan 8.300 nan 0.000 0.452 135 T N 5.128 119.728 114.554 0.077 0.000 2.758 135 T HA 0.560 4.910 4.350 0.000 0.000 0.285 135 T C -0.136 174.597 174.700 0.055 0.000 0.981 135 T CA -0.390 61.733 62.100 0.039 0.000 0.965 135 T CB 0.564 69.435 68.868 0.006 0.000 0.927 135 T HN 0.287 nan 8.240 nan 0.000 0.448 136 I N 3.807 124.388 120.570 0.019 0.000 2.330 136 I HA 0.399 4.569 4.170 0.000 0.000 0.289 136 I C 0.527 176.659 176.117 0.025 0.000 1.001 136 I CA -0.484 60.812 61.300 -0.007 0.000 1.193 136 I CB 1.124 39.047 38.000 -0.128 0.000 1.345 136 I HN 0.653 nan 8.210 nan 0.000 0.461 137 S N 4.579 120.344 115.700 0.109 0.000 2.599 137 S HA 0.523 4.993 4.470 0.000 0.000 0.294 137 S C -0.570 174.200 174.600 0.282 0.000 1.094 137 S CA -1.044 57.246 58.200 0.149 0.000 0.931 137 S CB 1.922 65.176 63.200 0.090 0.000 1.093 137 S HN 0.520 nan 8.310 nan 0.000 0.488 138 E N 1.632 121.982 120.200 0.249 0.000 2.390 138 E HA 0.265 4.615 4.350 0.000 0.000 0.261 138 E C 0.246 176.873 176.600 0.045 0.000 1.076 138 E CA -0.213 56.286 56.400 0.165 0.000 0.905 138 E CB 0.524 30.281 29.700 0.096 0.000 0.984 138 E HN 0.797 nan 8.360 nan 0.000 0.427 139 T N -1.429 113.092 114.554 -0.056 0.000 2.868 139 T HA 0.400 4.750 4.350 0.000 0.000 0.292 139 T C 0.308 174.985 174.700 -0.040 0.000 1.028 139 T CA -0.976 61.095 62.100 -0.048 0.000 1.059 139 T CB 1.157 69.971 68.868 -0.089 0.000 0.991 139 T HN 0.508 nan 8.240 nan 0.000 0.531 140 A N 2.123 124.928 122.820 -0.024 0.000 2.520 140 A HA 0.486 4.806 4.320 0.000 0.000 0.245 140 A C 0.537 178.104 177.584 -0.029 0.000 1.072 140 A CA -0.249 51.777 52.037 -0.019 0.000 0.761 140 A CB -0.267 18.726 19.000 -0.012 0.000 1.004 140 A HN 0.908 nan 8.150 nan 0.000 0.499 141 R N 1.898 122.383 120.500 -0.025 0.000 2.651 141 R HA 0.500 4.840 4.340 0.000 0.000 0.278 141 R C -1.403 174.886 176.300 -0.017 0.000 1.010 141 R CA -0.773 55.311 56.100 -0.027 0.000 0.896 141 R CB 1.280 31.559 30.300 -0.036 0.000 1.211 141 R HN 0.583 nan 8.270 nan 0.000 0.456 142 I N 4.977 125.537 120.570 -0.016 0.000 2.395 142 I HA 0.269 4.439 4.170 0.000 0.000 0.282 142 I C -1.521 174.589 176.117 -0.010 0.000 1.107 142 I CA -1.862 59.432 61.300 -0.011 0.000 1.210 142 I CB -0.048 37.947 38.000 -0.009 0.000 1.456 142 I HN 0.602 nan 8.210 nan 0.000 0.504 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 143 P CB 0.000 31.697 31.700 -0.005 0.000 0.726