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 1lpa_1_A DATA FIRST_RESID 6 DATA SEQUENCE GIIINLDEGE LcLNSAQcKS NccQHDTILS LLRcALKARE NSEcSAFTLY DATA SEQUENCE GVYYKcPcER GLTcEGDKSL VGSITNTNFG IcHNV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 I N -0.483 120.086 120.570 -0.001 0.000 3.345 7 I HA 0.523 4.688 4.170 -0.008 0.000 0.258 7 I C 1.327 177.444 176.117 -0.001 0.000 1.134 7 I CA 0.528 61.828 61.300 -0.001 0.000 1.457 7 I CB 0.617 38.617 38.000 -0.001 0.000 1.425 7 I HN 0.513 nan 8.210 nan 0.000 0.461 8 I N -0.725 119.845 120.570 -0.001 0.000 4.827 8 I HA 0.236 4.401 4.170 -0.008 0.000 0.362 8 I C -0.882 175.234 176.117 -0.002 0.000 1.237 8 I CA 0.050 61.349 61.300 -0.002 0.000 1.366 8 I CB 1.599 39.597 38.000 -0.002 0.000 1.742 8 I HN -0.001 nan 8.210 nan 0.000 0.588 9 I N 0.291 120.860 120.570 -0.002 0.000 3.095 9 I HA 0.413 4.578 4.170 -0.008 0.000 0.310 9 I C -0.266 175.850 176.117 -0.001 0.000 1.196 9 I CA -0.334 60.965 61.300 -0.001 0.000 0.985 9 I CB 1.794 39.793 38.000 -0.002 0.000 1.250 9 I HN 0.040 nan 8.210 nan 0.000 0.446 10 N N 3.097 121.796 118.700 -0.001 0.000 2.727 10 N HA -0.145 4.590 4.740 -0.008 0.000 0.251 10 N C -1.125 174.384 175.510 -0.002 0.000 1.040 10 N CA 0.322 53.371 53.050 -0.002 0.000 0.712 10 N CB -0.669 37.816 38.487 -0.003 0.000 0.912 10 N HN 0.182 nan 8.380 nan 0.000 0.545 11 L N 1.247 122.470 121.223 -0.001 0.000 2.349 11 L HA 0.275 4.611 4.340 -0.008 0.000 0.275 11 L C 1.051 177.919 176.870 -0.002 0.000 1.115 11 L CA 0.161 55.001 54.840 -0.001 0.000 0.820 11 L CB 0.696 42.754 42.059 -0.000 0.000 1.135 11 L HN 0.090 nan 8.230 nan 0.000 0.445 12 D N 1.969 122.368 120.400 -0.002 0.000 2.354 12 D HA 0.140 4.775 4.640 -0.008 0.000 0.247 12 D C -0.180 176.117 176.300 -0.004 0.000 1.138 12 D CA -0.514 53.483 54.000 -0.003 0.000 0.958 12 D CB 0.911 41.709 40.800 -0.003 0.000 1.144 12 D HN 0.360 nan 8.370 nan 0.000 0.458 13 E N -0.513 119.684 120.200 -0.005 0.000 2.344 13 E HA 0.389 4.734 4.350 -0.008 0.000 0.270 13 E C 1.062 177.660 176.600 -0.003 0.000 1.021 13 E CA 0.341 56.737 56.400 -0.006 0.000 0.887 13 E CB 0.645 30.339 29.700 -0.009 0.000 0.997 13 E HN 0.691 nan 8.360 nan 0.000 0.429 14 G N 2.926 111.725 108.800 -0.002 0.000 2.254 14 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.225 14 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.225 14 G C 0.148 175.050 174.900 0.003 0.000 1.003 14 G CA -0.167 44.934 45.100 0.001 0.000 0.622 14 G HN 0.488 nan 8.290 nan 0.000 0.507 15 E N 0.616 120.816 120.200 0.001 0.000 2.373 15 E HA 0.463 4.809 4.350 -0.008 0.000 0.267 15 E C 0.609 177.210 176.600 0.002 0.000 1.032 15 E CA -0.405 55.997 56.400 0.002 0.000 0.889 15 E CB 0.825 30.525 29.700 0.001 0.000 0.984 15 E HN 0.359 nan 8.360 nan 0.000 0.425 16 L N 2.532 123.758 121.223 0.004 0.000 2.416 16 L HA 0.113 4.449 4.340 -0.008 0.000 0.272 16 L C 0.004 176.874 176.870 0.001 0.000 1.161 16 L CA -0.255 54.589 54.840 0.005 0.000 0.845 16 L CB 0.614 42.678 42.059 0.008 0.000 1.119 16 L HN 0.578 nan 8.230 nan 0.000 0.464 17 c N 4.578 123.177 118.600 -0.002 0.000 2.482 17 c HA 0.445 5.010 4.570 -0.008 0.000 0.317 17 c C 0.577 174.658 174.090 -0.015 0.000 1.197 17 c CA -0.637 55.687 56.329 -0.008 0.000 1.432 17 c CB 1.321 43.825 42.510 -0.010 0.000 2.062 17 c HN 0.832 nan 8.230 nan 0.000 0.471 18 L N 4.288 125.502 121.223 -0.015 0.000 2.609 18 L HA 0.515 4.850 4.340 -0.008 0.000 0.230 18 L C 0.459 177.311 176.870 -0.031 0.000 1.087 18 L CA 0.919 55.746 54.840 -0.021 0.000 0.874 18 L CB -0.496 41.555 42.059 -0.015 0.000 1.114 18 L HN 0.883 nan 8.230 nan 0.000 0.488 19 N N -1.818 116.868 118.700 -0.022 0.000 2.367 19 N HA 0.044 4.780 4.740 -0.008 0.000 0.278 19 N C 0.057 175.569 175.510 0.004 0.000 1.117 19 N CA 0.255 53.293 53.050 -0.019 0.000 0.867 19 N CB 1.804 40.281 38.487 -0.018 0.000 1.649 19 N HN -0.206 nan 8.380 nan 0.000 0.479 20 S N 1.608 117.324 115.700 0.026 0.000 2.419 20 S HA -0.130 4.335 4.470 -0.008 0.000 0.235 20 S C 1.676 176.307 174.600 0.052 0.000 1.019 20 S CA 1.506 59.749 58.200 0.073 0.000 0.982 20 S CB -0.158 63.147 63.200 0.176 0.000 0.789 20 S HN 0.686 nan 8.310 nan 0.000 0.490 21 A N 0.889 123.730 122.820 0.033 0.000 2.209 21 A HA -0.033 4.283 4.320 -0.008 0.000 0.212 21 A C 1.989 179.580 177.584 0.012 0.000 1.158 21 A CA 0.552 52.602 52.037 0.022 0.000 0.742 21 A CB -0.320 18.688 19.000 0.013 0.000 0.790 21 A HN 0.539 nan 8.150 nan 0.000 0.472 22 Q N -0.686 119.120 119.800 0.010 0.000 2.119 22 Q HA -0.081 4.254 4.340 -0.008 0.000 0.201 22 Q C 0.420 176.423 176.000 0.005 0.000 0.972 22 Q CA 0.669 56.475 55.803 0.005 0.000 0.847 22 Q CB -0.281 28.458 28.738 0.002 0.000 0.903 22 Q HN 0.674 nan 8.270 nan 0.000 0.433 23 c N 1.776 120.381 118.600 0.010 0.000 2.593 23 c HA 0.102 4.667 4.570 -0.008 0.000 0.409 23 c C 1.633 175.726 174.090 0.004 0.000 1.304 23 c CA -0.580 55.753 56.329 0.007 0.000 2.007 23 c CB 0.435 42.951 42.510 0.011 0.000 2.614 23 c HN 0.437 nan 8.230 nan 0.000 0.585 24 K N 1.534 121.934 120.400 -0.001 0.000 2.057 24 K HA -0.091 4.225 4.320 -0.008 0.000 0.207 24 K C 1.034 177.629 176.600 -0.007 0.000 1.049 24 K CA 1.216 57.501 56.287 -0.004 0.000 0.931 24 K CB -0.164 32.333 32.500 -0.006 0.000 0.714 24 K HN 0.830 nan 8.250 nan 0.000 0.440 25 S N 1.812 117.506 115.700 -0.010 0.000 2.528 25 S HA 0.146 4.612 4.470 -0.008 0.000 0.277 25 S C -0.368 174.226 174.600 -0.010 0.000 1.297 25 S CA -0.868 57.321 58.200 -0.019 0.000 1.052 25 S CB 0.647 63.831 63.200 -0.027 0.000 0.917 25 S HN 0.105 nan 8.310 nan 0.000 0.492 26 N N 1.707 120.403 118.700 -0.006 0.000 2.663 26 N HA 0.411 5.146 4.740 -0.008 0.000 0.250 26 N C -1.139 174.396 175.510 0.043 0.000 1.129 26 N CA -0.186 52.881 53.050 0.029 0.000 0.995 26 N CB 0.462 38.972 38.487 0.038 0.000 1.324 26 N HN 0.647 nan 8.380 nan 0.000 0.512 27 c N 2.655 121.279 118.600 0.041 0.000 3.080 27 c HA 0.320 4.885 4.570 -0.008 0.000 0.388 27 c C -0.441 173.685 174.090 0.059 0.000 1.079 27 c CA -1.131 55.220 56.329 0.035 0.000 1.289 27 c CB -0.768 41.669 42.510 -0.121 0.000 1.702 27 c HN 0.757 nan 8.230 nan 0.000 0.516 28 c N 6.566 125.244 118.600 0.130 0.000 2.350 28 c HA 0.869 5.435 4.570 -0.008 0.000 0.348 28 c C -0.301 173.812 174.090 0.037 0.000 1.260 28 c CA 0.317 56.671 56.329 0.042 0.000 1.966 28 c CB 0.902 43.413 42.510 0.002 0.000 2.380 28 c HN 0.907 nan 8.230 nan 0.000 0.535 29 Q N 4.397 124.171 119.800 -0.044 0.000 2.511 29 Q HA 0.537 4.872 4.340 -0.008 0.000 0.289 29 Q C -1.735 174.204 176.000 -0.101 0.000 1.021 29 Q CA -0.290 55.472 55.803 -0.069 0.000 0.785 29 Q CB 2.321 31.062 28.738 0.005 0.000 1.472 29 Q HN 1.063 nan 8.270 nan 0.000 0.411 30 H N -0.378 118.665 119.070 -0.046 0.000 3.064 30 H HA 0.364 4.915 4.556 -0.010 0.000 0.352 30 H C -0.782 174.567 175.328 0.034 0.000 1.260 30 H CA -0.868 55.165 56.048 -0.025 0.000 1.160 30 H CB 1.007 30.741 29.762 -0.047 0.000 1.879 30 H HN 0.438 nan 8.280 nan 0.000 0.544 31 D N 1.327 121.852 120.400 0.207 0.000 2.077 31 D HA -0.092 4.543 4.640 -0.008 0.000 0.193 31 D C 1.380 177.809 176.300 0.216 0.000 0.989 31 D CA 2.594 56.693 54.000 0.165 0.000 0.831 31 D CB 0.032 40.884 40.800 0.085 0.000 0.979 31 D HN 0.695 nan 8.370 nan 0.000 0.449 32 T N -2.214 112.373 114.554 0.055 0.000 2.804 32 T HA 0.350 4.695 4.350 -0.008 0.000 0.272 32 T C 1.253 175.823 174.700 -0.216 0.000 0.986 32 T CA -0.809 61.322 62.100 0.052 0.000 0.999 32 T CB 1.185 70.062 68.868 0.016 0.000 1.307 32 T HN -0.109 nan 8.240 nan 0.000 0.586 33 I N 0.159 120.723 120.570 -0.010 0.000 2.058 33 I HA 0.054 4.219 4.170 -0.008 0.000 0.235 33 I C 0.514 176.540 176.117 -0.151 0.000 1.053 33 I CA 1.520 62.794 61.300 -0.044 0.000 1.313 33 I CB -0.640 37.409 38.000 0.082 0.000 1.039 33 I HN 0.501 nan 8.210 nan 0.000 0.396 34 L N 2.697 123.885 121.223 -0.059 0.000 2.387 34 L HA 0.361 4.696 4.340 -0.008 0.000 0.267 34 L C -0.258 176.589 176.870 -0.039 0.000 1.197 34 L CA 0.271 55.097 54.840 -0.022 0.000 1.070 34 L CB -1.590 40.472 42.059 0.006 0.000 1.349 34 L HN 0.218 nan 8.230 nan 0.000 0.422 35 S N 1.612 117.271 115.700 -0.069 0.000 2.549 35 S HA 0.649 5.114 4.470 -0.008 0.000 0.280 35 S C -0.302 174.372 174.600 0.124 0.000 1.109 35 S CA -0.688 57.513 58.200 0.001 0.000 0.905 35 S CB 2.630 65.812 63.200 -0.030 0.000 1.081 35 S HN 0.214 nan 8.310 nan 0.000 0.477 36 L N 3.152 124.434 121.223 0.098 0.000 2.455 36 L HA 0.249 4.584 4.340 -0.008 0.000 0.272 36 L C -0.253 176.686 176.870 0.115 0.000 1.174 36 L CA 0.150 55.047 54.840 0.095 0.000 0.869 36 L CB 0.089 42.181 42.059 0.055 0.000 1.130 36 L HN 0.466 nan 8.230 nan 0.000 0.474 37 L N 4.483 125.754 121.223 0.080 0.000 2.265 37 L HA 0.625 4.961 4.340 -0.008 0.000 0.288 37 L C 0.016 176.884 176.870 -0.003 0.000 1.058 37 L CA -0.477 54.359 54.840 -0.005 0.000 0.809 37 L CB 0.431 42.432 42.059 -0.096 0.000 1.179 37 L HN 0.753 nan 8.230 nan 0.000 0.429 38 R N 1.786 122.284 120.500 -0.003 0.000 2.698 38 R HA 0.461 4.797 4.340 -0.008 0.000 0.275 38 R C -1.074 175.224 176.300 -0.004 0.000 1.001 38 R CA -0.616 55.483 56.100 -0.000 0.000 0.896 38 R CB 0.793 31.099 30.300 0.009 0.000 1.218 38 R HN 0.559 nan 8.270 nan 0.000 0.462 39 c N 1.581 120.179 118.600 -0.003 0.000 2.538 39 c HA 0.454 5.019 4.570 -0.008 0.000 0.408 39 c C 0.917 175.002 174.090 -0.008 0.000 1.421 39 c CA 0.582 56.909 56.329 -0.003 0.000 1.642 39 c CB -0.807 41.702 42.510 -0.003 0.000 2.553 39 c HN 0.843 nan 8.230 nan 0.000 0.604 40 A N 3.342 126.153 122.820 -0.015 0.000 2.552 40 A HA 0.811 5.126 4.320 -0.008 0.000 0.288 40 A C -0.321 177.240 177.584 -0.040 0.000 1.193 40 A CA -0.842 51.181 52.037 -0.024 0.000 0.713 40 A CB 0.389 19.374 19.000 -0.025 0.000 1.305 40 A HN 1.299 nan 8.150 nan 0.000 0.424 41 L N -0.705 120.492 121.223 -0.043 0.000 2.581 41 L HA 0.185 4.521 4.340 -0.008 0.000 0.299 41 L C -0.095 176.727 176.870 -0.080 0.000 1.261 41 L CA 0.162 54.970 54.840 -0.053 0.000 0.866 41 L CB -0.042 41.988 42.059 -0.049 0.000 1.113 41 L HN 0.576 nan 8.230 nan 0.000 0.514 42 K N 2.794 123.148 120.400 -0.077 0.000 2.118 42 K HA 0.585 4.900 4.320 -0.008 0.000 0.264 42 K C 0.027 176.579 176.600 -0.081 0.000 1.000 42 K CA -0.369 55.859 56.287 -0.099 0.000 0.929 42 K CB 1.500 33.952 32.500 -0.080 0.000 1.021 42 K HN 0.861 nan 8.250 nan 0.000 0.463 43 A N 2.415 125.181 122.820 -0.090 0.000 2.351 43 A HA 0.241 4.557 4.320 -0.008 0.000 0.257 43 A C 0.180 177.733 177.584 -0.052 0.000 1.087 43 A CA -0.344 51.649 52.037 -0.072 0.000 0.798 43 A CB 0.303 19.253 19.000 -0.083 0.000 1.033 43 A HN 0.883 nan 8.150 nan 0.000 0.488 44 R N 0.827 121.301 120.500 -0.043 0.000 2.705 44 R HA 0.573 4.908 4.340 -0.008 0.000 0.246 44 R C -0.180 176.105 176.300 -0.024 0.000 1.142 44 R CA -0.770 55.313 56.100 -0.028 0.000 1.114 44 R CB 0.432 30.719 30.300 -0.022 0.000 1.256 44 R HN 0.690 nan 8.270 nan 0.000 0.536 45 E N 0.578 120.773 120.200 -0.008 0.000 2.376 45 E HA -0.061 4.284 4.350 -0.008 0.000 0.266 45 E C -0.488 176.117 176.600 0.007 0.000 1.009 45 E CA 0.148 56.553 56.400 0.008 0.000 0.902 45 E CB 0.219 29.935 29.700 0.026 0.000 0.972 45 E HN 0.694 nan 8.360 nan 0.000 0.439 46 N N 1.489 120.193 118.700 0.006 0.000 2.925 46 N HA -0.164 4.572 4.740 -0.008 0.000 0.244 46 N C -1.148 174.349 175.510 -0.022 0.000 1.000 46 N CA 1.245 54.302 53.050 0.012 0.000 0.895 46 N CB -1.687 36.825 38.487 0.043 0.000 1.119 46 N HN 0.447 nan 8.380 nan 0.000 0.569 47 S N -0.413 115.259 115.700 -0.046 0.000 2.593 47 S HA 0.586 5.051 4.470 -0.008 0.000 0.297 47 S C 0.208 174.760 174.600 -0.080 0.000 1.112 47 S CA -0.955 57.212 58.200 -0.055 0.000 1.043 47 S CB 2.372 65.541 63.200 -0.051 0.000 1.054 47 S HN 0.138 nan 8.310 nan 0.000 0.516 48 E N 0.096 120.246 120.200 -0.083 0.000 2.442 48 E HA 0.362 4.707 4.350 -0.008 0.000 0.260 48 E C -0.079 176.455 176.600 -0.110 0.000 1.148 48 E CA 0.019 56.359 56.400 -0.099 0.000 0.976 48 E CB 0.209 29.829 29.700 -0.133 0.000 0.967 48 E HN 0.865 nan 8.360 nan 0.000 0.454 49 c N -0.930 117.617 118.600 -0.088 0.000 3.312 49 c HA 0.698 5.263 4.570 -0.008 0.000 0.332 49 c C -0.394 173.727 174.090 0.052 0.000 1.340 49 c CA -1.074 55.220 56.329 -0.058 0.000 1.265 49 c CB 1.122 43.604 42.510 -0.048 0.000 1.563 49 c HN 0.634 nan 8.230 nan 0.000 0.471 50 S N 0.384 116.154 115.700 0.115 0.000 2.664 50 S HA 0.850 5.316 4.470 -0.008 0.000 0.304 50 S C 0.111 174.832 174.600 0.201 0.000 1.099 50 S CA 0.369 58.742 58.200 0.289 0.000 1.003 50 S CB 1.394 64.885 63.200 0.486 0.000 1.092 50 S HN 2.114 nan 8.310 nan 0.000 0.525 51 A N 2.021 124.940 122.820 0.166 0.000 2.304 51 A HA 0.599 4.914 4.320 -0.008 0.000 0.271 51 A C 0.055 177.756 177.584 0.196 0.000 1.091 51 A CA -0.670 51.427 52.037 0.099 0.000 0.812 51 A CB -0.340 18.612 19.000 -0.079 0.000 1.056 51 A HN 1.037 nan 8.150 nan 0.000 0.489 52 F N 0.972 121.046 119.950 0.208 0.000 2.635 52 F HA 0.400 4.926 4.527 -0.002 0.000 0.379 52 F C 0.760 176.663 175.800 0.171 0.000 1.094 52 F CA 0.050 58.212 58.000 0.270 0.000 1.300 52 F CB -0.767 38.336 39.000 0.171 0.000 1.035 52 F HN 0.587 nan 8.300 nan 0.000 0.581 53 T N 2.758 117.437 114.554 0.209 0.000 2.940 53 T HA 0.529 4.875 4.350 -0.008 0.000 0.288 53 T C 0.976 175.713 174.700 0.062 0.000 1.045 53 T CA -0.573 61.547 62.100 0.033 0.000 1.018 53 T CB 1.697 70.514 68.868 -0.086 0.000 1.151 53 T HN 0.774 nan 8.240 nan 0.000 0.529 54 L N -0.901 120.362 121.223 0.068 0.000 2.162 54 L HA 0.188 4.524 4.340 -0.008 0.000 0.205 54 L C 2.192 179.094 176.870 0.054 0.000 1.086 54 L CA 1.323 56.205 54.840 0.070 0.000 0.778 54 L CB -2.571 39.528 42.059 0.068 0.000 0.928 54 L HN 0.748 nan 8.230 nan 0.000 0.446 55 Y N 2.215 122.468 120.300 -0.078 0.000 2.446 55 Y HA 0.021 4.562 4.550 -0.016 0.000 0.287 55 Y C 2.042 177.865 175.900 -0.129 0.000 1.159 55 Y CA 2.076 60.125 58.100 -0.086 0.000 1.297 55 Y CB -0.126 38.294 38.460 -0.068 0.000 0.974 55 Y HN 0.527 nan 8.280 nan 0.000 0.557 56 G N -0.823 107.952 108.800 -0.043 0.000 2.729 56 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.216 56 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.216 56 G C 0.009 174.819 174.900 -0.150 0.000 1.252 56 G CA 0.192 45.239 45.100 -0.089 0.000 0.751 56 G HN 0.873 nan 8.290 nan 0.000 0.527 57 V N -1.241 118.576 119.914 -0.161 0.000 2.680 57 V HA 0.880 4.995 4.120 -0.008 0.000 0.309 57 V C -0.127 175.757 176.094 -0.348 0.000 1.052 57 V CA -1.779 60.378 62.300 -0.238 0.000 0.908 57 V CB 1.540 33.172 31.823 -0.319 0.000 1.001 57 V HN 0.532 nan 8.190 nan 0.000 0.431 58 Y N 2.978 123.157 120.300 -0.201 0.000 2.316 58 Y HA 0.523 5.070 4.550 -0.006 0.000 0.324 58 Y C 0.644 176.417 175.900 -0.211 0.000 1.267 58 Y CA 0.146 58.176 58.100 -0.116 0.000 1.311 58 Y CB 1.184 39.636 38.460 -0.014 0.000 1.267 58 Y HN 0.688 nan 8.280 nan 0.000 0.516 59 Y N -0.711 119.755 120.300 0.276 0.000 2.524 59 Y HA 0.216 4.761 4.550 -0.009 0.000 0.270 59 Y C 0.103 176.007 175.900 0.006 0.000 1.094 59 Y CA 0.166 58.390 58.100 0.207 0.000 1.276 59 Y CB 0.519 39.129 38.460 0.251 0.000 1.130 59 Y HN 0.147 nan 8.280 nan 0.000 0.536 60 K N 0.197 120.671 120.400 0.123 0.000 2.507 60 K HA 0.335 4.650 4.320 -0.008 0.000 0.252 60 K C -0.871 175.691 176.600 -0.063 0.000 0.943 60 K CA -0.550 55.681 56.287 -0.092 0.000 0.808 60 K CB 1.670 33.960 32.500 -0.351 0.000 1.142 60 K HN -0.041 nan 8.250 nan 0.000 0.426 61 c N 3.878 122.367 118.600 -0.185 0.000 2.727 61 c HA 0.175 4.740 4.570 -0.008 0.000 0.401 61 c C -1.342 172.535 174.090 -0.355 0.000 1.294 61 c CA -0.526 55.554 56.329 -0.415 0.000 2.134 61 c CB -0.301 42.041 42.510 -0.279 0.000 2.724 61 c HN 0.615 nan 8.230 nan 0.000 0.677 62 P HA 0.236 nan 4.420 nan 0.000 0.276 62 P C -0.778 176.450 177.300 -0.120 0.000 1.261 62 P CA -0.282 62.706 63.100 -0.185 0.000 0.800 62 P CB 0.390 32.010 31.700 -0.133 0.000 1.066 63 c N 0.240 118.808 118.600 -0.053 0.000 2.563 63 c HA 0.218 4.783 4.570 -0.008 0.000 0.358 63 c C 1.462 175.532 174.090 -0.033 0.000 1.336 63 c CA -0.376 55.928 56.329 -0.041 0.000 2.454 63 c CB -0.791 41.707 42.510 -0.021 0.000 2.448 63 c HN 0.570 nan 8.230 nan 0.000 0.670 64 E N 0.147 120.330 120.200 -0.028 0.000 2.585 64 E HA 0.175 4.520 4.350 -0.008 0.000 0.256 64 E C 0.109 176.703 176.600 -0.010 0.000 1.383 64 E CA -0.174 56.213 56.400 -0.021 0.000 1.029 64 E CB 0.319 30.009 29.700 -0.017 0.000 1.044 64 E HN 0.610 nan 8.360 nan 0.000 0.595 65 R N -0.828 119.667 120.500 -0.008 0.000 2.560 65 R HA 0.440 4.775 4.340 -0.008 0.000 0.270 65 R C 0.838 177.140 176.300 0.004 0.000 1.074 65 R CA -0.009 56.089 56.100 -0.003 0.000 1.140 65 R CB 0.239 30.535 30.300 -0.007 0.000 1.073 65 R HN 0.727 nan 8.270 nan 0.000 0.527 66 G N -0.290 108.516 108.800 0.010 0.000 2.212 66 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.266 66 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.266 66 G C -0.380 174.535 174.900 0.024 0.000 0.978 66 G CA 0.334 45.444 45.100 0.016 0.000 0.632 66 G HN 0.391 nan 8.290 nan 0.000 0.537 67 L N 1.031 122.268 121.223 0.024 0.000 2.330 67 L HA 0.812 5.147 4.340 -0.008 0.000 0.271 67 L C 0.162 177.054 176.870 0.038 0.000 1.013 67 L CA -0.282 54.576 54.840 0.031 0.000 0.816 67 L CB 2.256 44.324 42.059 0.016 0.000 1.287 67 L HN 0.090 nan 8.230 nan 0.000 0.435 68 T N 0.851 115.432 114.554 0.045 0.000 2.840 68 T HA 0.147 4.493 4.350 -0.008 0.000 0.287 68 T C -0.655 174.057 174.700 0.020 0.000 0.991 68 T CA -0.336 61.796 62.100 0.053 0.000 0.964 68 T CB 0.946 69.858 68.868 0.072 0.000 0.954 68 T HN 0.652 nan 8.240 nan 0.000 0.438 69 c N 5.412 124.023 118.600 0.019 0.000 2.551 69 c HA 0.163 4.729 4.570 -0.008 0.000 0.369 69 c C 0.672 174.757 174.090 -0.007 0.000 1.154 69 c CA -0.449 55.871 56.329 -0.014 0.000 1.456 69 c CB -1.901 40.623 42.510 0.024 0.000 2.037 69 c HN 0.727 nan 8.230 nan 0.000 0.547 70 E N 3.834 124.006 120.200 -0.046 0.000 2.152 70 E HA 0.549 4.895 4.350 -0.008 0.000 0.285 70 E C 0.532 177.146 176.600 0.024 0.000 1.043 70 E CA 0.103 56.520 56.400 0.028 0.000 0.839 70 E CB 1.381 31.172 29.700 0.152 0.000 1.069 70 E HN 0.956 nan 8.360 nan 0.000 0.399 71 G N 2.461 111.283 108.800 0.035 0.000 2.489 71 G HA2 0.092 4.048 3.960 -0.008 0.000 0.305 71 G HA3 0.092 4.048 3.960 -0.008 0.000 0.305 71 G C -1.691 173.218 174.900 0.016 0.000 1.311 71 G CA -0.862 44.258 45.100 0.033 0.000 0.813 71 G HN 0.429 nan 8.290 nan 0.000 0.480 72 D N -0.328 120.073 120.400 0.001 0.000 2.428 72 D HA 0.469 5.104 4.640 -0.008 0.000 0.221 72 D C 1.191 177.469 176.300 -0.036 0.000 1.123 72 D CA -0.310 53.681 54.000 -0.016 0.000 0.869 72 D CB 1.102 41.890 40.800 -0.021 0.000 1.032 72 D HN 0.325 nan 8.370 nan 0.000 0.506 73 K N 1.010 121.390 120.400 -0.033 0.000 1.980 73 K HA -0.109 4.207 4.320 -0.008 0.000 0.208 73 K C 2.183 178.749 176.600 -0.055 0.000 1.043 73 K CA 1.096 57.351 56.287 -0.053 0.000 0.938 73 K CB -0.164 32.302 32.500 -0.056 0.000 0.724 73 K HN 0.490 nan 8.250 nan 0.000 0.438 74 S N 1.666 117.341 115.700 -0.041 0.000 2.441 74 S HA -0.232 4.234 4.470 -0.008 0.000 0.249 74 S C 0.968 175.545 174.600 -0.038 0.000 1.097 74 S CA 0.972 59.151 58.200 -0.035 0.000 1.080 74 S CB -0.921 62.265 63.200 -0.024 0.000 0.914 74 S HN 0.272 nan 8.310 nan 0.000 0.464 75 L N 4.450 125.646 121.223 -0.045 0.000 2.597 75 L HA 0.332 4.667 4.340 -0.008 0.000 0.271 75 L C 0.076 176.914 176.870 -0.054 0.000 1.157 75 L CA -0.562 54.248 54.840 -0.049 0.000 0.928 75 L CB -0.012 42.012 42.059 -0.057 0.000 1.216 75 L HN 0.323 nan 8.230 nan 0.000 0.481 76 V N 4.484 124.372 119.914 -0.043 0.000 2.521 76 V HA 0.756 4.871 4.120 -0.008 0.000 0.286 76 V C 0.982 177.048 176.094 -0.047 0.000 1.034 76 V CA 0.391 62.667 62.300 -0.039 0.000 1.045 76 V CB 0.102 31.910 31.823 -0.025 0.000 0.974 76 V HN 1.173 nan 8.190 nan 0.000 0.480 77 G N 3.759 112.526 108.800 -0.056 0.000 3.031 77 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.198 77 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.198 77 G C 1.103 175.936 174.900 -0.112 0.000 1.242 77 G CA 0.746 45.803 45.100 -0.071 0.000 0.878 77 G HN 1.545 nan 8.290 nan 0.000 0.493 78 S N 0.660 116.286 115.700 -0.124 0.000 2.395 78 S HA 0.267 4.732 4.470 -0.008 0.000 0.225 78 S C 1.382 175.900 174.600 -0.137 0.000 1.027 78 S CA 0.919 59.015 58.200 -0.173 0.000 0.965 78 S CB -0.191 62.912 63.200 -0.162 0.000 0.812 78 S HN 0.585 nan 8.310 nan 0.000 0.482 79 I N 2.772 123.285 120.570 -0.094 0.000 2.270 79 I HA 0.259 4.424 4.170 -0.008 0.000 0.300 79 I C 0.572 176.661 176.117 -0.047 0.000 1.186 79 I CA -0.085 61.173 61.300 -0.070 0.000 1.431 79 I CB -0.556 37.408 38.000 -0.060 0.000 1.485 79 I HN 0.307 nan 8.210 nan 0.000 0.650 80 T N 1.646 116.164 114.554 -0.059 0.000 3.469 80 T HA -0.025 4.320 4.350 -0.008 0.000 0.089 80 T C 0.747 175.354 174.700 -0.156 0.000 0.507 80 T CA -0.074 62.000 62.100 -0.044 0.000 0.604 80 T CB -0.042 68.797 68.868 -0.049 0.000 0.707 80 T HN 0.542 nan 8.240 nan 0.000 0.195 81 N N 1.186 119.756 118.700 -0.218 0.000 2.168 81 N HA 0.114 4.849 4.740 -0.008 0.000 0.216 81 N C 0.723 176.104 175.510 -0.216 0.000 1.259 81 N CA 0.869 53.794 53.050 -0.208 0.000 0.902 81 N CB 0.069 38.417 38.487 -0.232 0.000 1.079 81 N HN 0.582 nan 8.380 nan 0.000 0.507 82 T N -2.474 111.818 114.554 -0.437 0.000 3.293 82 T HA 0.269 4.614 4.350 -0.008 0.000 0.276 82 T C 0.096 174.261 174.700 -0.891 0.000 1.003 82 T CA -0.565 60.946 62.100 -0.982 0.000 0.916 82 T CB -0.619 67.771 68.868 -0.797 0.000 1.134 82 T HN -0.183 nan 8.240 nan 0.000 0.530 83 N N 2.407 120.870 118.700 -0.395 0.000 2.950 83 N HA 0.218 4.953 4.740 -0.008 0.000 0.313 83 N C -0.949 174.574 175.510 0.023 0.000 1.213 83 N CA -0.235 52.717 53.050 -0.163 0.000 1.184 83 N CB -0.648 37.804 38.487 -0.058 0.000 1.454 83 N HN 0.353 nan 8.380 nan 0.000 0.532 84 F N -0.534 119.409 119.950 -0.011 0.000 2.380 84 F HA 0.740 5.269 4.527 0.004 0.000 0.319 84 F C 1.409 177.199 175.800 -0.017 0.000 1.113 84 F CA -1.171 56.827 58.000 -0.003 0.000 1.056 84 F CB 0.699 39.694 39.000 -0.008 0.000 1.289 84 F HN 0.142 nan 8.300 nan 0.000 0.515 85 G N 0.126 109.033 108.800 0.179 0.000 2.570 85 G HA2 0.589 4.544 3.960 -0.008 0.000 0.310 85 G HA3 0.589 4.544 3.960 -0.008 0.000 0.310 85 G C -2.098 172.782 174.900 -0.033 0.000 1.266 85 G CA -0.692 44.439 45.100 0.052 0.000 0.825 85 G HN 0.292 nan 8.290 nan 0.000 0.483 86 I N 0.040 120.518 120.570 -0.152 0.000 2.647 86 I HA 0.341 4.507 4.170 -0.008 0.000 0.295 86 I C -0.319 175.552 176.117 -0.410 0.000 1.078 86 I CA -0.780 60.364 61.300 -0.261 0.000 1.048 86 I CB 1.477 39.294 38.000 -0.304 0.000 1.239 86 I HN 0.462 nan 8.210 nan 0.000 0.421 87 c N 5.657 124.100 118.600 -0.262 0.000 2.520 87 c HA 0.259 4.824 4.570 -0.008 0.000 0.369 87 c C 0.536 174.530 174.090 -0.160 0.000 1.244 87 c CA -0.217 56.004 56.329 -0.181 0.000 1.677 87 c CB -1.710 40.754 42.510 -0.078 0.000 2.324 87 c HN 0.505 nan 8.230 nan 0.000 0.557 88 H N 1.758 120.837 119.070 0.015 0.000 2.533 88 H HA 0.292 4.843 4.556 -0.008 0.000 0.343 88 H C 0.073 175.409 175.328 0.014 0.000 1.160 88 H CA -0.560 55.496 56.048 0.013 0.000 1.218 88 H CB 0.940 30.711 29.762 0.015 0.000 1.566 88 H HN 0.634 nan 8.280 nan 0.000 0.522 89 N N 2.081 120.872 118.700 0.152 0.000 2.420 89 N HA 0.331 5.067 4.740 -0.008 0.000 0.249 89 N C -0.027 175.528 175.510 0.075 0.000 1.033 89 N CA -0.239 52.859 53.050 0.080 0.000 0.944 89 N CB 0.461 38.980 38.487 0.052 0.000 1.113 89 N HN 0.522 nan 8.380 nan 0.000 0.502 90 V N 0.000 119.956 119.914 0.071 0.000 2.409 90 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 90 V CA 0.000 62.338 62.300 0.063 0.000 1.235 90 V CB 0.000 31.846 31.823 0.038 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556