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_N 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 0.056 0.000 0.946 24 G CA 0.000 45.129 45.100 0.048 0.000 0.502 25 Y N 1.710 122.003 120.300 -0.011 0.000 2.712 25 Y HA 0.400 4.950 4.550 -0.000 0.000 0.333 25 Y C 0.025 175.917 175.900 -0.014 0.000 1.225 25 Y CA 0.561 58.652 58.100 -0.015 0.000 1.499 25 Y CB 0.750 39.199 38.460 -0.019 0.000 1.288 25 Y HN 0.378 nan 8.280 nan 0.000 0.575 26 Q N 8.208 127.464 119.800 -0.906 0.000 2.292 26 Q HA 0.347 4.686 4.340 -0.000 0.000 0.270 26 Q C -2.443 172.966 176.000 -0.985 0.000 1.024 26 Q CA -2.037 53.343 55.803 -0.705 0.000 0.768 26 Q CB 1.750 30.297 28.738 -0.317 0.000 1.250 26 Q HN 0.593 nan 8.270 nan 0.000 0.447 27 P HA 0.286 nan 4.420 nan 0.000 0.273 27 P C -2.373 174.826 177.300 -0.169 0.000 1.250 27 P CA -1.183 61.737 63.100 -0.300 0.000 0.793 27 P CB -0.504 31.196 31.700 0.001 0.000 1.011 28 P HA -0.068 nan 4.420 nan 0.000 0.267 28 P C 1.256 178.613 177.300 0.095 0.000 1.195 28 P CA 0.333 63.426 63.100 -0.012 0.000 0.773 28 P CB -0.035 31.654 31.700 -0.020 0.000 0.837 29 S N 0.509 116.251 115.700 0.070 0.000 2.423 29 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 29 S C 0.939 175.585 174.600 0.076 0.000 1.028 29 S CA 1.656 59.889 58.200 0.054 0.000 1.000 29 S CB -0.751 62.467 63.200 0.031 0.000 0.797 29 S HN 0.652 nan 8.310 nan 0.000 0.487 30 D N -1.023 119.460 120.400 0.137 0.000 2.501 30 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 30 D C -0.652 175.630 176.300 -0.030 0.000 1.198 30 D CA -0.521 53.505 54.000 0.043 0.000 0.830 30 D CB -0.609 40.184 40.800 -0.011 0.000 1.014 30 D HN 0.480 nan 8.370 nan 0.000 0.496 31 Y N 0.639 120.938 120.300 -0.003 0.000 2.377 31 Y HA 0.419 4.969 4.550 -0.000 0.000 0.339 31 Y C 0.366 176.268 175.900 0.002 0.000 1.011 31 Y CA -0.985 57.118 58.100 0.006 0.000 1.093 31 Y CB 2.211 40.683 38.460 0.019 0.000 1.201 31 Y HN -0.302 nan 8.280 nan 0.000 0.455 32 K N 2.807 123.278 120.400 0.117 0.000 2.324 32 K HA 0.259 4.579 4.320 -0.000 0.000 0.253 32 K C -0.836 175.804 176.600 0.068 0.000 0.932 32 K CA -0.792 55.533 56.287 0.063 0.000 0.799 32 K CB 1.415 33.924 32.500 0.014 0.000 1.154 32 K HN 0.704 nan 8.250 nan 0.000 0.425 33 Q N 2.447 122.275 119.800 0.048 0.000 2.361 33 Q HA 0.053 4.393 4.340 -0.000 0.000 0.276 33 Q C -1.035 174.957 176.000 -0.013 0.000 1.022 33 Q CA -0.130 55.692 55.803 0.032 0.000 0.898 33 Q CB 0.558 29.309 28.738 0.021 0.000 1.246 33 Q HN 0.660 nan 8.270 nan 0.000 0.410 34 C N 5.257 124.551 119.300 -0.011 0.000 2.322 34 C HA 0.214 4.674 4.460 -0.000 0.000 0.343 34 C C 1.013 175.952 174.990 -0.086 0.000 1.190 34 C CA -0.471 58.523 59.018 -0.040 0.000 1.704 34 C CB -0.579 27.160 27.740 -0.002 0.000 2.293 34 C HN 0.870 nan 8.230 nan 0.000 0.523 35 K N 0.715 120.985 120.400 -0.218 0.000 2.353 35 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 35 K C 0.151 176.571 176.600 -0.300 0.000 1.031 35 K CA 0.438 56.544 56.287 -0.301 0.000 1.079 35 K CB 0.220 32.480 32.500 -0.401 0.000 0.857 35 K HN 0.702 nan 8.250 nan 0.000 0.535 36 H N 0.858 119.941 119.070 0.022 0.000 2.471 36 H HA 0.210 4.766 4.556 -0.000 0.000 0.234 36 H C -0.566 174.776 175.328 0.023 0.000 1.388 36 H CA -0.519 55.541 56.048 0.021 0.000 1.198 36 H CB -0.309 29.464 29.762 0.018 0.000 1.714 36 H HN -0.049 nan 8.280 nan 0.000 0.536 37 L N 1.809 123.092 121.223 0.100 0.000 2.455 37 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 37 L C 0.830 177.748 176.870 0.081 0.000 1.174 37 L CA 0.078 54.961 54.840 0.071 0.000 0.869 37 L CB 0.516 42.602 42.059 0.045 0.000 1.130 37 L HN 0.056 nan 8.230 nan 0.000 0.474 38 K N 1.931 122.376 120.400 0.076 0.000 2.219 38 K HA 0.178 4.498 4.320 -0.000 0.000 0.258 38 K C 0.217 176.874 176.600 0.094 0.000 1.008 38 K CA -0.282 56.052 56.287 0.077 0.000 0.928 38 K CB 0.774 33.317 32.500 0.072 0.000 0.983 38 K HN 0.680 nan 8.250 nan 0.000 0.484 39 S N 0.684 116.438 115.700 0.089 0.000 2.565 39 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 39 S C -0.362 174.340 174.600 0.169 0.000 1.326 39 S CA -0.685 57.578 58.200 0.105 0.000 1.045 39 S CB 0.248 63.482 63.200 0.058 0.000 0.918 39 S HN 0.477 nan 8.310 nan 0.000 0.505 40 F N 3.046 123.001 119.950 0.007 0.000 2.539 40 F HA 0.501 5.028 4.527 -0.000 0.000 0.318 40 F C -2.534 173.265 175.800 -0.002 0.000 1.135 40 F CA -2.373 55.630 58.000 0.005 0.000 0.915 40 F CB 1.878 40.883 39.000 0.010 0.000 1.176 40 F HN 0.439 nan 8.300 nan 0.000 0.440 41 P HA 0.100 nan 4.420 nan 0.000 0.263 41 P C 0.884 177.994 177.300 -0.316 0.000 1.601 41 P CA 0.094 62.996 63.100 -0.329 0.000 1.161 41 P CB 0.665 32.184 31.700 -0.302 0.000 1.730 42 V N 2.677 122.545 119.914 -0.077 0.000 2.278 42 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 42 V C 2.633 178.713 176.094 -0.024 0.000 1.062 42 V CA 2.755 65.075 62.300 0.034 0.000 1.038 42 V CB -1.574 30.288 31.823 0.066 0.000 0.646 42 V HN 0.531 nan 8.190 nan 0.000 0.447 43 S N 0.173 115.845 115.700 -0.047 0.000 2.383 43 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 43 S C 1.782 176.347 174.600 -0.059 0.000 1.030 43 S CA 1.777 59.950 58.200 -0.045 0.000 1.002 43 S CB -0.653 62.521 63.200 -0.044 0.000 0.829 43 S HN 0.734 nan 8.310 nan 0.000 0.467 44 E N 0.586 120.727 120.200 -0.099 0.000 2.333 44 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 44 E C 1.752 178.308 176.600 -0.073 0.000 1.007 44 E CA 0.602 56.941 56.400 -0.103 0.000 0.845 44 E CB -0.290 29.315 29.700 -0.158 0.000 0.766 44 E HN 0.356 nan 8.360 nan 0.000 0.507 45 L N 1.018 122.209 121.223 -0.054 0.000 2.093 45 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 45 L C 1.872 178.737 176.870 -0.009 0.000 1.085 45 L CA 1.739 56.573 54.840 -0.010 0.000 0.755 45 L CB -0.025 42.048 42.059 0.023 0.000 0.904 45 L HN -0.078 nan 8.230 nan 0.000 0.435 46 K N -0.948 119.442 120.400 -0.016 0.000 2.116 46 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 46 K C 1.097 177.692 176.600 -0.009 0.000 1.052 46 K CA 0.593 56.872 56.287 -0.013 0.000 0.952 46 K CB -0.427 32.064 32.500 -0.015 0.000 0.729 46 K HN 0.336 nan 8.250 nan 0.000 0.446 47 G N 1.294 110.085 108.800 -0.014 0.000 2.442 47 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.249 47 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.249 47 G C 0.083 174.981 174.900 -0.003 0.000 1.263 47 G CA -0.187 44.906 45.100 -0.012 0.000 0.846 47 G HN 0.142 nan 8.290 nan 0.000 0.555 48 D N 1.917 122.318 120.400 0.003 0.000 2.158 48 D HA -0.234 4.405 4.640 -0.000 0.000 0.197 48 D C 1.976 178.284 176.300 0.014 0.000 0.995 48 D CA 1.696 55.703 54.000 0.012 0.000 0.846 48 D CB -0.161 40.646 40.800 0.011 0.000 0.941 48 D HN 0.492 nan 8.370 nan 0.000 0.456 49 N N -0.783 117.919 118.700 0.002 0.000 2.258 49 N HA -0.142 4.598 4.740 -0.000 0.000 0.187 49 N C -0.277 175.229 175.510 -0.006 0.000 1.012 49 N CA 1.040 54.088 53.050 -0.003 0.000 0.870 49 N CB 0.088 38.565 38.487 -0.015 0.000 0.977 49 N HN 0.155 nan 8.380 nan 0.000 0.434 50 K N -0.139 120.257 120.400 -0.007 0.000 2.208 50 K HA 0.337 4.657 4.320 -0.000 0.000 0.247 50 K C -0.882 175.735 176.600 0.027 0.000 0.953 50 K CA -0.608 55.670 56.287 -0.016 0.000 0.837 50 K CB 1.931 34.401 32.500 -0.050 0.000 1.131 50 K HN 0.064 nan 8.250 nan 0.000 0.431 51 E N 1.591 121.809 120.200 0.031 0.000 2.199 51 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 51 E C -1.390 175.302 176.600 0.153 0.000 0.899 51 E CA -1.019 55.471 56.400 0.150 0.000 0.772 51 E CB 1.734 31.613 29.700 0.299 0.000 1.155 51 E HN 0.164 nan 8.360 nan 0.000 0.408 52 L N 4.241 125.644 121.223 0.300 0.000 2.264 52 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 52 L C -1.588 175.731 176.870 0.748 0.000 1.044 52 L CA -0.176 54.889 54.840 0.376 0.000 0.807 52 L CB 0.137 42.319 42.059 0.204 0.000 1.192 52 L HN 0.447 nan 8.230 nan 0.000 0.425 53 W N 5.324 126.858 121.300 0.389 0.000 2.719 53 W HA 0.660 5.320 4.660 -0.000 0.000 0.352 53 W C -0.565 176.111 176.519 0.261 0.000 1.085 53 W CA -0.808 56.747 57.345 0.350 0.000 1.187 53 W CB 1.489 31.107 29.460 0.264 0.000 1.417 53 W HN 0.362 nan 8.180 nan 0.000 0.557 57 V N 4.027 123.909 119.914 -0.053 0.000 2.962 57 V HA 0.541 4.661 4.120 -0.000 0.000 0.313 57 V C -2.206 173.830 176.094 -0.096 0.000 1.099 57 V CA -1.806 60.434 62.300 -0.099 0.000 0.971 57 V CB 2.096 33.853 31.823 -0.110 0.000 1.028 57 V HN 0.745 nan 8.190 nan 0.000 0.430 58 P HA 0.193 nan 4.420 nan 0.000 0.266 58 P C 0.460 177.723 177.300 -0.061 0.000 1.195 58 P CA -0.020 63.035 63.100 -0.075 0.000 0.768 58 P CB 0.723 32.383 31.700 -0.068 0.000 0.838 59 A N 3.347 126.152 122.820 -0.025 0.000 2.019 59 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 59 A C 1.656 179.235 177.584 -0.008 0.000 1.164 59 A CA 1.607 53.635 52.037 -0.015 0.000 0.644 59 A CB -1.145 17.853 19.000 -0.003 0.000 0.805 59 A HN 0.713 nan 8.150 nan 0.000 0.449 60 N N 0.085 118.788 118.700 0.004 0.000 2.550 60 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 60 N C 0.214 175.736 175.510 0.021 0.000 1.110 60 N CA 0.360 53.424 53.050 0.023 0.000 0.912 60 N CB -0.646 37.871 38.487 0.049 0.000 0.968 60 N HN 0.502 nan 8.380 nan 0.000 0.448 61 I N 0.801 121.359 120.570 -0.020 0.000 2.371 61 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 61 I C -0.159 175.945 176.117 -0.021 0.000 1.028 61 I CA -0.616 60.663 61.300 -0.034 0.000 1.345 61 I CB 0.735 38.643 38.000 -0.154 0.000 1.407 61 I HN -0.071 nan 8.210 nan 0.000 0.501 62 D N 7.419 127.820 120.400 0.002 0.000 2.422 62 D HA 0.157 4.797 4.640 -0.000 0.000 0.227 62 D C 1.156 177.455 176.300 -0.003 0.000 1.190 62 D CA -0.263 53.738 54.000 0.002 0.000 0.905 62 D CB 0.694 41.501 40.800 0.012 0.000 1.034 62 D HN 0.279 nan 8.370 nan 0.000 0.507 63 I N 2.149 122.712 120.570 -0.012 0.000 2.264 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 63 I C 2.290 178.405 176.117 -0.002 0.000 1.111 63 I CA 0.937 62.230 61.300 -0.012 0.000 1.382 63 I CB -1.372 36.620 38.000 -0.014 0.000 1.060 63 I HN 0.407 nan 8.210 nan 0.000 0.418 64 S N 0.557 116.258 115.700 0.002 0.000 2.419 64 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 64 S C 1.708 176.311 174.600 0.005 0.000 1.019 64 S CA 0.878 59.081 58.200 0.004 0.000 0.982 64 S CB -0.463 62.741 63.200 0.006 0.000 0.789 64 S HN 0.545 nan 8.310 nan 0.000 0.490 65 Q N -0.087 119.717 119.800 0.007 0.000 2.432 65 Q HA 0.268 4.608 4.340 -0.000 0.000 0.205 65 Q C -0.473 175.532 176.000 0.010 0.000 0.945 65 Q CA 0.105 55.913 55.803 0.010 0.000 0.924 65 Q CB -0.100 28.647 28.738 0.014 0.000 1.016 65 Q HN 0.447 nan 8.270 nan 0.000 0.503 66 L N 0.682 121.909 121.223 0.007 0.000 2.326 66 L HA 0.080 4.420 4.340 -0.000 0.000 0.278 66 L C 1.159 178.030 176.870 0.002 0.000 1.092 66 L CA 0.679 55.523 54.840 0.007 0.000 0.810 66 L CB 0.949 43.009 42.059 0.002 0.000 1.153 66 L HN -0.151 nan 8.230 nan 0.000 0.439 67 K N 0.390 120.791 120.400 0.002 0.000 2.370 67 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 67 K C -0.005 176.591 176.600 -0.007 0.000 1.070 67 K CA 0.297 56.583 56.287 -0.002 0.000 0.998 67 K CB 0.626 33.126 32.500 -0.000 0.000 0.911 67 K HN 0.708 nan 8.250 nan 0.000 0.533 68 S N -0.084 115.614 115.700 -0.003 0.000 2.556 68 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 68 S C -1.010 173.588 174.600 -0.004 0.000 1.135 68 S CA -1.009 57.188 58.200 -0.006 0.000 0.858 68 S CB 1.394 64.593 63.200 -0.002 0.000 1.114 68 S HN 0.034 nan 8.310 nan 0.000 0.468 69 L N 2.184 123.402 121.223 -0.009 0.000 2.313 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 69 L C -2.251 174.617 176.870 -0.004 0.000 1.028 69 L CA -1.834 52.999 54.840 -0.011 0.000 0.871 69 L CB 1.538 43.586 42.059 -0.019 0.000 1.242 69 L HN 0.591 nan 8.230 nan 0.000 0.434 70 P HA 0.163 nan 4.420 nan 0.000 0.237 70 P C -0.154 177.151 177.300 0.007 0.000 1.723 70 P CA -0.111 62.997 63.100 0.013 0.000 0.882 70 P CB -0.195 31.517 31.700 0.020 0.000 1.810 71 L N 0.539 121.750 121.223 -0.020 0.000 2.416 71 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 71 L C 0.866 177.743 176.870 0.011 0.000 1.161 71 L CA -0.116 54.684 54.840 -0.066 0.000 0.845 71 L CB 0.252 42.149 42.059 -0.270 0.000 1.119 71 L HN 0.018 nan 8.230 nan 0.000 0.464 72 D N 1.276 121.701 120.400 0.043 0.000 2.380 72 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 72 D C 1.194 177.580 176.300 0.142 0.000 1.154 72 D CA -0.330 53.719 54.000 0.083 0.000 0.859 72 D CB 1.228 42.070 40.800 0.069 0.000 1.045 72 D HN 0.611 nan 8.370 nan 0.000 0.495 73 T N 0.243 114.898 114.554 0.167 0.000 3.035 73 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 73 T C 0.922 175.703 174.700 0.135 0.000 1.109 73 T CA 0.638 62.874 62.100 0.226 0.000 1.119 73 T CB 0.148 69.177 68.868 0.268 0.000 0.900 73 T HN 0.224 nan 8.240 nan 0.000 0.503 74 D N 2.048 122.506 120.400 0.097 0.000 2.216 74 D HA 0.272 4.912 4.640 -0.000 0.000 0.208 74 D C 1.207 177.530 176.300 0.038 0.000 0.960 74 D CA 0.572 54.607 54.000 0.057 0.000 0.861 74 D CB -0.407 40.423 40.800 0.051 0.000 0.985 74 D HN 0.612 nan 8.370 nan 0.000 0.493 75 A N 0.541 123.392 122.820 0.052 0.000 2.445 75 A HA 0.271 4.591 4.320 -0.000 0.000 0.242 75 A C 1.303 178.900 177.584 0.022 0.000 1.075 75 A CA 0.061 52.121 52.037 0.038 0.000 0.777 75 A CB 0.560 19.590 19.000 0.050 0.000 1.013 75 A HN 0.037 nan 8.150 nan 0.000 0.493 76 T N 0.687 115.240 114.554 -0.001 0.000 2.939 76 T HA 0.117 4.467 4.350 -0.000 0.000 0.254 76 T C 0.417 175.112 174.700 -0.008 0.000 1.041 76 T CA 1.060 63.142 62.100 -0.030 0.000 1.142 76 T CB 0.027 68.874 68.868 -0.036 0.000 0.874 76 T HN 0.363 nan 8.240 nan 0.000 0.452 77 V N 2.509 122.430 119.914 0.011 0.000 2.444 77 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 77 V C -0.254 175.862 176.094 0.037 0.000 1.022 77 V CA -0.625 61.689 62.300 0.023 0.000 0.850 77 V CB 1.598 33.429 31.823 0.013 0.000 0.992 77 V HN 0.556 nan 8.190 nan 0.000 0.426 78 S N 3.129 118.861 115.700 0.054 0.000 2.903 78 S HA 0.860 5.330 4.470 -0.000 0.000 0.314 78 S C -0.429 174.206 174.600 0.059 0.000 1.177 78 S CA -0.300 57.933 58.200 0.055 0.000 0.859 78 S CB 2.357 65.596 63.200 0.066 0.000 1.265 78 S HN 0.872 nan 8.310 nan 0.000 0.584 79 T N -1.528 113.060 114.554 0.056 0.000 2.900 79 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 79 T C -1.223 173.519 174.700 0.070 0.000 1.044 79 T CA -0.702 61.436 62.100 0.063 0.000 0.995 79 T CB 1.347 70.239 68.868 0.040 0.000 1.072 79 T HN 0.780 nan 8.240 nan 0.000 0.473 80 V N 1.764 121.740 119.914 0.104 0.000 2.577 80 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 80 V C -0.232 175.948 176.094 0.144 0.000 1.042 80 V CA -0.788 61.574 62.300 0.103 0.000 0.872 80 V CB 1.761 33.629 31.823 0.074 0.000 0.998 80 V HN 1.072 nan 8.190 nan 0.000 0.423 81 E N 4.946 125.202 120.200 0.093 0.000 1.936 81 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 81 E C -1.198 175.465 176.600 0.104 0.000 1.076 81 E CA -0.596 55.853 56.400 0.081 0.000 0.870 81 E CB 0.445 30.168 29.700 0.039 0.000 1.093 81 E HN 0.555 nan 8.360 nan 0.000 0.411 82 L N 1.986 123.319 121.223 0.184 0.000 2.325 82 L HA 0.841 5.181 4.340 -0.000 0.000 0.281 82 L C 0.469 177.445 176.870 0.177 0.000 1.004 82 L CA -0.192 54.741 54.840 0.154 0.000 0.823 82 L CB 1.460 43.578 42.059 0.098 0.000 1.236 82 L HN 0.503 nan 8.230 nan 0.000 0.415 83 G N 2.292 111.153 108.800 0.101 0.000 2.512 83 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 83 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 83 G C 0.464 175.401 174.900 0.062 0.000 1.199 83 G CA 0.225 45.374 45.100 0.082 0.000 0.941 83 G HN 1.199 nan 8.290 nan 0.000 0.569 84 S N 0.473 116.202 115.700 0.049 0.000 2.597 84 S HA 0.366 4.836 4.470 -0.000 0.000 0.224 84 S C 0.630 175.221 174.600 -0.015 0.000 0.955 84 S CA 1.042 59.252 58.200 0.016 0.000 0.933 84 S CB -0.389 62.817 63.200 0.010 0.000 0.788 84 S HN 0.570 nan 8.310 nan 0.000 0.488 85 K N 1.464 121.858 120.400 -0.009 0.000 2.259 85 K HA 0.408 4.728 4.320 -0.000 0.000 0.249 85 K C -0.840 175.595 176.600 -0.274 0.000 0.942 85 K CA -0.857 55.322 56.287 -0.179 0.000 0.816 85 K CB 1.022 33.383 32.500 -0.232 0.000 1.155 85 K HN -0.019 nan 8.250 nan 0.000 0.428 86 N N 2.025 120.461 118.700 -0.439 0.000 2.399 86 N HA 0.464 5.204 4.740 -0.000 0.000 0.295 86 N C -1.443 173.702 175.510 -0.609 0.000 1.048 86 N CA -0.229 52.627 53.050 -0.322 0.000 0.886 86 N CB 0.779 39.177 38.487 -0.149 0.000 1.185 86 N HN 0.332 nan 8.380 nan 0.000 0.487 87 F N 0.502 120.454 119.950 0.004 0.000 2.613 87 F HA 0.396 4.923 4.527 -0.000 0.000 0.314 87 F C 0.442 176.247 175.800 0.008 0.000 1.075 87 F CA -1.050 56.953 58.000 0.005 0.000 0.945 87 F CB 1.181 40.184 39.000 0.005 0.000 1.310 87 F HN 0.233 nan 8.300 nan 0.000 0.467 88 N N 0.855 119.681 118.700 0.210 0.000 2.518 88 N HA 0.508 5.248 4.740 -0.000 0.000 0.283 88 N C -1.128 174.456 175.510 0.124 0.000 1.119 88 N CA -0.203 52.922 53.050 0.125 0.000 0.983 88 N CB 1.904 40.442 38.487 0.084 0.000 1.139 88 N HN 0.231 nan 8.380 nan 0.000 0.465 89 V N 2.176 122.149 119.914 0.099 0.000 2.588 89 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 89 V C -0.474 175.678 176.094 0.095 0.000 1.042 89 V CA -0.875 61.489 62.300 0.106 0.000 0.877 89 V CB 1.853 33.745 31.823 0.115 0.000 0.996 89 V HN 0.447 nan 8.190 nan 0.000 0.425 90 L N 4.024 125.297 121.223 0.084 0.000 2.343 90 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 90 L C -0.155 176.694 176.870 -0.034 0.000 0.996 90 L CA 0.092 54.946 54.840 0.024 0.000 0.831 90 L CB 1.691 43.747 42.059 -0.005 0.000 1.232 90 L HN 0.768 nan 8.230 nan 0.000 0.413 91 Q N 4.037 123.766 119.800 -0.119 0.000 2.423 91 Q HA 0.173 4.513 4.340 -0.000 0.000 0.235 91 Q C 0.334 176.146 176.000 -0.313 0.000 1.100 91 Q CA -0.084 55.467 55.803 -0.420 0.000 0.908 91 Q CB 0.465 28.899 28.738 -0.508 0.000 1.312 91 Q HN 0.798 nan 8.270 nan 0.000 0.497 92 N N 0.993 119.519 118.700 -0.291 0.000 2.104 92 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 92 N C 1.173 176.568 175.510 -0.192 0.000 1.024 92 N CA 2.034 54.966 53.050 -0.196 0.000 0.853 92 N CB 0.060 38.443 38.487 -0.173 0.000 1.008 92 N HN 0.571 nan 8.380 nan 0.000 0.424 93 T N -1.866 112.536 114.554 -0.255 0.000 3.155 93 T HA 0.077 4.427 4.350 -0.000 0.000 0.264 93 T C 1.578 176.176 174.700 -0.170 0.000 1.160 93 T CA 0.468 62.447 62.100 -0.202 0.000 1.075 93 T CB 0.021 68.759 68.868 -0.217 0.000 0.921 93 T HN -0.018 nan 8.240 nan 0.000 0.533 94 S N 1.313 116.906 115.700 -0.178 0.000 2.540 94 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 94 S C 0.923 175.468 174.600 -0.091 0.000 0.977 94 S CA -0.268 57.855 58.200 -0.128 0.000 0.918 94 S CB 0.237 63.357 63.200 -0.133 0.000 0.806 94 S HN 0.849 nan 8.310 nan 0.000 0.496 95 T N -0.936 113.563 114.554 -0.092 0.000 2.895 95 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 95 T C 0.700 175.363 174.700 -0.062 0.000 1.014 95 T CA -0.748 61.312 62.100 -0.068 0.000 1.037 95 T CB 1.815 70.644 68.868 -0.066 0.000 1.006 95 T HN 0.088 nan 8.240 nan 0.000 0.468 96 Q N 0.989 120.760 119.800 -0.049 0.000 2.124 96 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 96 Q C 1.683 177.656 176.000 -0.046 0.000 0.977 96 Q CA 1.925 57.701 55.803 -0.044 0.000 0.850 96 Q CB -0.173 28.544 28.738 -0.035 0.000 0.901 96 Q HN 0.902 nan 8.270 nan 0.000 0.429 97 E N -0.650 119.523 120.200 -0.045 0.000 2.130 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 97 E C 1.310 177.879 176.600 -0.052 0.000 0.998 97 E CA 1.041 57.415 56.400 -0.044 0.000 0.806 97 E CB -0.102 29.574 29.700 -0.040 0.000 0.738 97 E HN 0.513 nan 8.360 nan 0.000 0.459 98 G N 0.535 109.297 108.800 -0.064 0.000 3.735 98 G HA2 0.027 3.987 3.960 -0.000 0.000 0.283 98 G HA3 0.027 3.987 3.960 -0.000 0.000 0.283 98 G C 1.093 175.942 174.900 -0.085 0.000 1.007 98 G CA 0.175 45.230 45.100 -0.075 0.000 0.821 98 G HN 0.219 nan 8.290 nan 0.000 0.505 99 S N -0.654 114.998 115.700 -0.079 0.000 2.461 99 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 99 S C 0.632 175.183 174.600 -0.082 0.000 1.005 99 S CA 0.151 58.302 58.200 -0.081 0.000 0.942 99 S CB 0.267 63.424 63.200 -0.072 0.000 0.776 99 S HN 0.176 nan 8.310 nan 0.000 0.514 100 D N 2.072 122.422 120.400 -0.084 0.000 2.347 100 D HA 0.304 4.944 4.640 -0.000 0.000 0.235 100 D C -0.790 175.454 176.300 -0.093 0.000 1.149 100 D CA -0.151 53.785 54.000 -0.107 0.000 0.850 100 D CB 0.247 40.990 40.800 -0.094 0.000 1.061 100 D HN 0.296 nan 8.370 nan 0.000 0.487 101 N N 1.305 119.940 118.700 -0.109 0.000 2.365 101 N HA -0.009 4.731 4.740 -0.000 0.000 0.257 101 N C 0.870 176.359 175.510 -0.034 0.000 1.287 101 N CA -0.085 52.950 53.050 -0.025 0.000 0.882 101 N CB 0.944 39.471 38.487 0.066 0.000 1.250 101 N HN 0.321 nan 8.380 nan 0.000 0.507 102 T N -2.065 112.367 114.554 -0.204 0.000 3.163 102 T HA -0.095 4.255 4.350 -0.000 0.000 0.260 102 T C 1.378 176.100 174.700 0.036 0.000 1.156 102 T CA 0.558 62.507 62.100 -0.251 0.000 1.072 102 T CB -0.261 68.363 68.868 -0.406 0.000 0.937 102 T HN 0.250 nan 8.240 nan 0.000 0.528 103 N N 1.301 120.024 118.700 0.039 0.000 2.424 103 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 103 N C 0.347 175.916 175.510 0.098 0.000 1.060 103 N CA 0.010 53.094 53.050 0.057 0.000 0.901 103 N CB -0.131 38.371 38.487 0.025 0.000 0.979 103 N HN 0.429 nan 8.380 nan 0.000 0.451 104 L N 2.145 123.463 121.223 0.158 0.000 2.257 104 L HA 0.325 4.665 4.340 -0.000 0.000 0.290 104 L C -0.298 176.699 176.870 0.213 0.000 1.044 104 L CA -0.642 54.323 54.840 0.207 0.000 0.810 104 L CB 1.380 43.629 42.059 0.317 0.000 1.193 104 L HN 0.035 nan 8.230 nan 0.000 0.425 105 S N 3.659 119.434 115.700 0.124 0.000 2.449 105 S HA 0.573 5.043 4.470 -0.000 0.000 0.310 105 S C -0.639 173.966 174.600 0.008 0.000 1.096 105 S CA -0.812 57.411 58.200 0.037 0.000 1.095 105 S CB 2.228 65.433 63.200 0.008 0.000 1.007 105 S HN 0.436 nan 8.310 nan 0.000 0.474 106 L N 4.194 125.369 121.223 -0.080 0.000 2.281 106 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 106 L C -1.065 175.734 176.870 -0.118 0.000 1.074 106 L CA -0.406 54.369 54.840 -0.108 0.000 0.817 106 L CB 0.191 42.107 42.059 -0.238 0.000 1.168 106 L HN 0.708 nan 8.230 nan 0.000 0.434 107 L N 6.980 128.143 121.223 -0.100 0.000 2.282 107 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 107 L C -0.191 176.602 176.870 -0.128 0.000 1.033 107 L CA -0.677 54.107 54.840 -0.092 0.000 0.807 107 L CB 1.211 43.233 42.059 -0.062 0.000 1.209 107 L HN 0.617 nan 8.230 nan 0.000 0.423 108 I N 0.888 121.395 120.570 -0.104 0.000 2.603 108 I HA 0.638 4.808 4.170 -0.000 0.000 0.300 108 I C -2.537 173.565 176.117 -0.026 0.000 1.017 108 I CA -2.616 58.627 61.300 -0.095 0.000 1.098 108 I CB 1.928 39.901 38.000 -0.045 0.000 1.279 108 I HN 0.285 nan 8.210 nan 0.000 0.437 109 P HA 0.123 nan 4.420 nan 0.000 0.276 109 P C -0.241 177.080 177.300 0.035 0.000 1.235 109 P CA -0.104 63.009 63.100 0.021 0.000 0.772 109 P CB 1.104 32.825 31.700 0.036 0.000 0.871 110 S N 2.164 117.878 115.700 0.023 0.000 2.573 110 S HA 0.045 4.515 4.470 -0.000 0.000 0.277 110 S C 1.213 175.830 174.600 0.030 0.000 1.346 110 S CA -0.287 57.927 58.200 0.023 0.000 1.034 110 S CB 0.673 63.881 63.200 0.013 0.000 0.879 110 S HN 0.423 nan 8.310 nan 0.000 0.528 111 E N 2.006 122.222 120.200 0.027 0.000 2.072 111 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 111 E C 2.070 178.683 176.600 0.022 0.000 0.985 111 E CA 1.541 57.956 56.400 0.025 0.000 0.801 111 E CB -0.231 29.480 29.700 0.019 0.000 0.750 111 E HN 0.912 nan 8.360 nan 0.000 0.452 112 K N 1.220 121.631 120.400 0.018 0.000 2.147 112 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 112 K C 0.747 177.359 176.600 0.021 0.000 1.049 112 K CA 1.080 57.377 56.287 0.016 0.000 0.936 112 K CB -0.220 32.287 32.500 0.012 0.000 0.722 112 K HN -0.023 nan 8.250 nan 0.000 0.446 113 K N -0.005 120.410 120.400 0.024 0.000 2.550 113 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 113 K C -0.738 175.882 176.600 0.034 0.000 0.943 113 K CA -0.993 55.312 56.287 0.029 0.000 0.806 113 K CB 1.790 34.304 32.500 0.022 0.000 1.289 113 K HN -0.306 nan 8.250 nan 0.000 0.435 114 K N 2.092 122.521 120.400 0.048 0.000 2.520 114 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 114 K C 0.487 177.110 176.600 0.039 0.000 1.035 114 K CA 0.400 56.720 56.287 0.054 0.000 1.188 114 K CB 0.465 33.012 32.500 0.079 0.000 0.894 114 K HN 0.877 nan 8.250 nan 0.000 0.497 115 E N -0.379 119.834 120.200 0.021 0.000 2.413 115 E HA -0.026 4.324 4.350 -0.000 0.000 0.203 115 E C 0.257 176.857 176.600 0.000 0.000 0.957 115 E CA 0.071 56.471 56.400 -0.000 0.000 0.950 115 E CB 0.248 29.943 29.700 -0.008 0.000 0.957 115 E HN -0.009 nan 8.360 nan 0.000 0.497 116 T N -0.360 114.197 114.554 0.004 0.000 2.888 116 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 116 T C -0.343 174.353 174.700 -0.006 0.000 1.017 116 T CA -0.920 61.178 62.100 -0.003 0.000 1.022 116 T CB 1.754 70.621 68.868 -0.003 0.000 1.013 116 T HN 0.067 nan 8.240 nan 0.000 0.465 117 L N 1.518 122.731 121.223 -0.017 0.000 2.333 117 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 117 L C 0.250 177.104 176.870 -0.028 0.000 1.010 117 L CA -0.890 53.937 54.840 -0.023 0.000 0.818 117 L CB 1.964 44.004 42.059 -0.032 0.000 1.306 117 L HN 0.654 nan 8.230 nan 0.000 0.430 118 K N 0.356 120.738 120.400 -0.029 0.000 2.443 118 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 118 K C -1.399 175.175 176.600 -0.043 0.000 0.972 118 K CA -1.004 55.264 56.287 -0.032 0.000 0.833 118 K CB 2.658 35.145 32.500 -0.022 0.000 1.317 118 K HN 0.167 nan 8.250 nan 0.000 0.441 119 V N 2.114 121.998 119.914 -0.049 0.000 2.572 119 V HA 0.070 4.190 4.120 -0.000 0.000 0.291 119 V C 0.338 176.391 176.094 -0.070 0.000 1.039 119 V CA -0.372 61.889 62.300 -0.065 0.000 1.055 119 V CB 0.794 32.577 31.823 -0.067 0.000 0.969 119 V HN 0.871 nan 8.190 nan 0.000 0.482 120 A N 4.936 127.703 122.820 -0.087 0.000 2.524 120 A HA 0.486 4.806 4.320 -0.000 0.000 0.250 120 A C 0.694 178.217 177.584 -0.102 0.000 1.078 120 A CA 0.239 52.229 52.037 -0.077 0.000 0.761 120 A CB -0.254 18.692 19.000 -0.089 0.000 1.012 120 A HN 1.038 nan 8.150 nan 0.000 0.500 121 T N 0.567 115.077 114.554 -0.072 0.000 2.863 121 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 121 T C 0.211 174.875 174.700 -0.060 0.000 1.009 121 T CA -0.073 61.979 62.100 -0.080 0.000 0.989 121 T CB 1.340 70.169 68.868 -0.065 0.000 1.004 121 T HN 1.170 nan 8.240 nan 0.000 0.455 122 S N 1.805 117.464 115.700 -0.069 0.000 2.634 122 S HA 0.313 4.783 4.470 -0.000 0.000 0.261 122 S C 1.405 175.986 174.600 -0.031 0.000 1.271 122 S CA -0.799 57.373 58.200 -0.048 0.000 0.985 122 S CB 0.758 63.927 63.200 -0.051 0.000 0.968 122 S HN 0.874 nan 8.310 nan 0.000 0.568 123 K N 0.070 120.457 120.400 -0.021 0.000 2.107 123 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 123 K C 0.892 177.483 176.600 -0.015 0.000 1.049 123 K CA 2.163 58.441 56.287 -0.015 0.000 0.927 123 K CB -0.460 32.033 32.500 -0.010 0.000 0.714 123 K HN 0.635 nan 8.250 nan 0.000 0.452 124 D N 0.037 120.428 120.400 -0.016 0.000 2.363 124 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 124 D C 0.052 176.340 176.300 -0.019 0.000 1.020 124 D CA 0.297 54.289 54.000 -0.014 0.000 0.892 124 D CB 0.040 40.834 40.800 -0.010 0.000 0.900 124 D HN 0.250 nan 8.370 nan 0.000 0.531 125 N N -0.351 118.333 118.700 -0.027 0.000 2.909 125 N HA -0.190 4.550 4.740 -0.000 0.000 0.242 125 N C -0.095 175.388 175.510 -0.044 0.000 0.975 125 N CA 0.730 53.761 53.050 -0.032 0.000 0.921 125 N CB -0.887 37.586 38.487 -0.023 0.000 1.112 125 N HN 0.343 nan 8.380 nan 0.000 0.581 126 K N 1.220 121.589 120.400 -0.050 0.000 2.120 126 K HA 0.320 4.640 4.320 -0.000 0.000 0.245 126 K C 0.818 177.341 176.600 -0.128 0.000 1.024 126 K CA -0.131 56.116 56.287 -0.067 0.000 0.906 126 K CB 0.445 32.918 32.500 -0.045 0.000 1.051 126 K HN 0.228 nan 8.250 nan 0.000 0.491 127 S N -0.198 115.388 115.700 -0.190 0.000 2.568 127 S HA 0.128 4.598 4.470 -0.000 0.000 0.282 127 S C 0.054 174.334 174.600 -0.534 0.000 1.338 127 S CA -1.037 56.951 58.200 -0.353 0.000 1.045 127 S CB 0.602 63.561 63.200 -0.403 0.000 0.873 127 S HN 0.244 nan 8.310 nan 0.000 0.516 128 V N 3.191 122.795 119.914 -0.516 0.000 2.394 128 V HA 0.410 4.530 4.120 -0.000 0.000 0.282 128 V C -1.031 174.731 176.094 -0.553 0.000 1.031 128 V CA -0.619 61.420 62.300 -0.435 0.000 0.881 128 V CB -0.024 31.650 31.823 -0.249 0.000 0.982 128 V HN 0.822 nan 8.190 nan 0.000 0.451 129 Y N 2.938 123.160 120.300 -0.130 0.000 2.509 129 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 129 Y C -0.046 175.780 175.900 -0.123 0.000 1.038 129 Y CA -1.772 56.257 58.100 -0.119 0.000 1.089 129 Y CB 1.187 39.641 38.460 -0.010 0.000 1.241 129 Y HN 0.490 nan 8.280 nan 0.000 0.468 130 F N 2.227 122.312 119.950 0.225 0.000 2.538 130 F HA 0.059 4.586 4.527 -0.000 0.000 0.371 130 F C 1.357 177.237 175.800 0.134 0.000 1.087 130 F CA 0.228 58.327 58.000 0.165 0.000 1.250 130 F CB 0.515 39.588 39.000 0.121 0.000 1.110 130 F HN 0.579 nan 8.300 nan 0.000 0.570 131 D N 2.181 122.786 120.400 0.342 0.000 2.149 131 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 131 D C 0.642 177.005 176.300 0.106 0.000 0.972 131 D CA 1.324 55.461 54.000 0.228 0.000 0.835 131 D CB 0.244 41.213 40.800 0.281 0.000 0.966 131 D HN 0.459 nan 8.370 nan 0.000 0.476 132 R N -0.226 120.298 120.500 0.040 0.000 2.673 132 R HA 0.561 4.901 4.340 -0.000 0.000 0.281 132 R C -1.305 174.782 176.300 -0.355 0.000 0.991 132 R CA -0.585 55.303 56.100 -0.352 0.000 0.896 132 R CB 3.144 32.953 30.300 -0.817 0.000 1.201 132 R HN -0.231 nan 8.270 nan 0.000 0.457 133 V N 3.657 123.267 119.914 -0.507 0.000 2.531 133 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 133 V C -1.089 174.679 176.094 -0.543 0.000 1.034 133 V CA -0.677 61.389 62.300 -0.389 0.000 0.865 133 V CB 1.530 33.192 31.823 -0.268 0.000 0.995 133 V HN 0.547 nan 8.190 nan 0.000 0.424 134 F N 1.448 121.264 119.950 -0.223 0.000 2.546 134 F HA 0.688 5.215 4.527 -0.000 0.000 0.320 134 F C 0.480 176.206 175.800 -0.123 0.000 1.076 134 F CA -0.551 57.343 58.000 -0.176 0.000 0.928 134 F CB 2.548 41.438 39.000 -0.183 0.000 1.189 134 F HN 0.291 nan 8.300 nan 0.000 0.465 135 T N 4.140 118.751 114.554 0.094 0.000 2.815 135 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 135 T C -0.421 174.309 174.700 0.050 0.000 1.000 135 T CA -0.388 61.734 62.100 0.037 0.000 0.958 135 T CB 0.606 69.473 68.868 -0.002 0.000 0.944 135 T HN 0.290 nan 8.240 nan 0.000 0.442 136 I N 3.908 124.483 120.570 0.008 0.000 2.321 136 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 136 I C 0.337 176.439 176.117 -0.025 0.000 0.998 136 I CA -0.362 60.923 61.300 -0.025 0.000 1.227 136 I CB 1.073 38.993 38.000 -0.133 0.000 1.368 136 I HN 0.645 nan 8.210 nan 0.000 0.466 137 S N 4.100 119.837 115.700 0.061 0.000 2.564 137 S HA 0.517 4.987 4.470 -0.000 0.000 0.274 137 S C -0.755 173.986 174.600 0.234 0.000 1.124 137 S CA -1.185 57.076 58.200 0.101 0.000 0.869 137 S CB 1.805 65.044 63.200 0.065 0.000 1.105 137 S HN 0.512 nan 8.310 nan 0.000 0.472 138 E N 0.966 121.320 120.200 0.257 0.000 2.392 138 E HA 0.270 4.620 4.350 -0.000 0.000 0.256 138 E C -0.408 176.257 176.600 0.109 0.000 1.145 138 E CA -0.345 56.203 56.400 0.245 0.000 0.929 138 E CB 0.360 30.175 29.700 0.192 0.000 0.998 138 E HN 0.586 nan 8.360 nan 0.000 0.442 139 T N 1.175 115.756 114.554 0.045 0.000 2.832 139 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 139 T C -0.076 174.635 174.700 0.018 0.000 0.968 139 T CA -0.534 61.579 62.100 0.021 0.000 1.107 139 T CB 0.849 69.711 68.868 -0.009 0.000 0.916 139 T HN 0.504 nan 8.240 nan 0.000 0.517 140 A N 4.969 127.801 122.820 0.019 0.000 2.444 140 A HA 0.394 4.714 4.320 -0.000 0.000 0.273 140 A C 0.532 178.121 177.584 0.008 0.000 1.136 140 A CA -0.183 51.863 52.037 0.015 0.000 0.799 140 A CB 0.042 19.051 19.000 0.015 0.000 1.081 140 A HN 0.818 nan 8.150 nan 0.000 0.509 141 R N 1.816 122.320 120.500 0.007 0.000 2.643 141 R HA 0.473 4.813 4.340 -0.000 0.000 0.272 141 R C -0.558 175.744 176.300 0.003 0.000 0.995 141 R CA -0.866 55.236 56.100 0.002 0.000 1.032 141 R CB 1.247 31.547 30.300 0.001 0.000 1.126 141 R HN 0.563 nan 8.270 nan 0.000 0.505 142 I N 4.182 124.752 120.570 0.001 0.000 2.268 142 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 142 I C -1.557 174.561 176.117 0.001 0.000 1.125 142 I CA -2.081 59.220 61.300 0.002 0.000 1.236 142 I CB -0.582 37.419 38.000 0.001 0.000 1.469 142 I HN 0.496 nan 8.210 nan 0.000 0.512 143 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