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 2zkx_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE A 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.077 0.000 1.109 2 T CA 0.000 62.131 62.100 0.052 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 K N 1.596 122.040 120.400 0.073 0.000 2.512 3 K HA 0.906 5.226 4.320 -0.000 0.000 0.263 3 K C -1.753 174.893 176.600 0.076 0.000 0.966 3 K CA -0.751 55.596 56.287 0.100 0.000 0.851 3 K CB 2.172 34.735 32.500 0.106 0.000 1.395 3 K HN 0.898 nan 8.250 nan 0.000 0.440 4 A N 1.268 124.150 122.820 0.104 0.000 2.604 4 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 4 A C -1.920 175.748 177.584 0.140 0.000 1.067 4 A CA -0.618 51.468 52.037 0.082 0.000 0.683 4 A CB 1.735 20.741 19.000 0.010 0.000 1.281 4 A HN 0.404 nan 8.150 nan 0.000 0.407 5 V N -0.005 119.961 119.914 0.086 0.000 3.102 5 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 5 V C -1.052 175.093 176.094 0.086 0.000 1.135 5 V CA -0.218 62.121 62.300 0.064 0.000 1.022 5 V CB 1.959 33.773 31.823 -0.015 0.000 1.056 5 V HN 1.909 nan 8.190 nan 0.000 0.436 6 C N 3.859 123.203 119.300 0.074 0.000 2.701 6 C HA 0.741 5.201 4.460 -0.000 0.000 0.336 6 C C -1.095 173.911 174.990 0.026 0.000 1.123 6 C CA -0.349 58.710 59.018 0.070 0.000 1.326 6 C CB 0.799 28.638 27.740 0.164 0.000 1.833 6 C HN 0.799 nan 8.230 nan 0.000 0.473 7 V N 7.422 127.343 119.914 0.011 0.000 2.311 7 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 7 V C 0.108 176.205 176.094 0.004 0.000 1.022 7 V CA -0.217 62.083 62.300 -0.000 0.000 0.830 7 V CB 1.127 32.946 31.823 -0.008 0.000 1.012 7 V HN 0.762 nan 8.190 nan 0.000 0.452 8 L N 6.429 127.657 121.223 0.010 0.000 2.315 8 L HA 0.432 4.772 4.340 -0.000 0.000 0.283 8 L C 0.400 177.266 176.870 -0.007 0.000 1.089 8 L CA 0.101 54.947 54.840 0.010 0.000 0.833 8 L CB 0.294 42.370 42.059 0.029 0.000 1.170 8 L HN 0.515 nan 8.230 nan 0.000 0.442 9 K N 2.653 123.044 120.400 -0.014 0.000 2.328 9 K HA 0.859 5.179 4.320 -0.000 0.000 0.246 9 K C -0.290 176.296 176.600 -0.024 0.000 0.955 9 K CA -0.806 55.470 56.287 -0.019 0.000 0.817 9 K CB 2.696 35.186 32.500 -0.017 0.000 1.208 9 K HN 0.722 nan 8.250 nan 0.000 0.432 10 G N 1.291 110.076 108.800 -0.025 0.000 2.633 10 G HA2 0.118 4.078 3.960 -0.000 0.000 0.299 10 G HA3 0.118 4.078 3.960 -0.000 0.000 0.299 10 G C -1.480 173.406 174.900 -0.023 0.000 1.501 10 G CA -0.815 44.268 45.100 -0.028 0.000 0.887 10 G HN 0.457 nan 8.290 nan 0.000 0.561 11 D N 0.669 121.057 120.400 -0.020 0.000 2.583 11 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 11 D C 1.118 177.409 176.300 -0.015 0.000 1.128 11 D CA 2.338 56.329 54.000 -0.016 0.000 0.859 11 D CB 1.234 42.026 40.800 -0.012 0.000 1.169 11 D HN 1.424 nan 8.370 nan 0.000 0.481 12 G N 3.624 112.416 108.800 -0.014 0.000 2.428 12 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.202 12 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.202 12 G C -2.006 172.884 174.900 -0.017 0.000 1.247 12 G CA -0.216 44.875 45.100 -0.014 0.000 1.020 12 G HN 0.429 nan 8.290 nan 0.000 0.529 13 P HA 0.266 nan 4.420 nan 0.000 0.251 13 P C 0.740 178.021 177.300 -0.031 0.000 1.223 13 P CA 0.347 63.434 63.100 -0.022 0.000 0.796 13 P CB 0.161 31.849 31.700 -0.019 0.000 1.068 14 V N 2.314 122.205 119.914 -0.038 0.000 2.740 14 V HA 0.138 4.258 4.120 -0.000 0.000 0.303 14 V C 0.473 176.543 176.094 -0.041 0.000 1.054 14 V CA 0.521 62.791 62.300 -0.051 0.000 1.106 14 V CB -0.308 31.479 31.823 -0.060 0.000 0.957 14 V HN 0.430 nan 8.190 nan 0.000 0.486 15 Q N 2.888 122.662 119.800 -0.043 0.000 2.939 15 Q HA 0.642 4.982 4.340 -0.000 0.000 0.274 15 Q C -0.758 175.221 176.000 -0.035 0.000 0.941 15 Q CA -0.505 55.279 55.803 -0.032 0.000 0.824 15 Q CB 1.379 30.102 28.738 -0.026 0.000 1.779 15 Q HN 1.124 nan 8.270 nan 0.000 0.470 16 G N 0.361 109.146 108.800 -0.026 0.000 2.349 16 G HA2 0.585 4.545 3.960 -0.000 0.000 0.294 16 G HA3 0.585 4.545 3.960 -0.000 0.000 0.294 16 G C -1.856 173.028 174.900 -0.026 0.000 1.380 16 G CA -0.713 44.368 45.100 -0.031 0.000 0.811 16 G HN 0.628 nan 8.290 nan 0.000 0.519 17 I N 0.516 121.060 120.570 -0.043 0.000 2.569 17 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 17 I C -0.986 175.062 176.117 -0.116 0.000 1.088 17 I CA -0.858 60.405 61.300 -0.061 0.000 1.047 17 I CB 2.165 40.124 38.000 -0.067 0.000 1.237 17 I HN 0.200 nan 8.210 nan 0.000 0.421 18 I N 4.980 125.472 120.570 -0.131 0.000 2.608 18 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 18 I C -0.636 175.218 176.117 -0.437 0.000 1.049 18 I CA -0.657 60.478 61.300 -0.275 0.000 1.063 18 I CB 2.090 40.010 38.000 -0.134 0.000 1.248 18 I HN 0.538 nan 8.210 nan 0.000 0.424 19 N N 4.960 123.158 118.700 -0.836 0.000 2.370 19 N HA 0.591 5.330 4.740 -0.000 0.000 0.303 19 N C -1.372 173.553 175.510 -0.975 0.000 1.103 19 N CA -0.303 52.180 53.050 -0.944 0.000 0.848 19 N CB 2.369 39.829 38.487 -1.711 0.000 1.235 19 N HN 0.239 nan 8.380 nan 0.000 0.496 20 F N 0.305 120.078 119.950 -0.295 0.000 2.507 20 F HA 0.358 4.885 4.527 -0.000 0.000 0.325 20 F C 0.458 176.284 175.800 0.044 0.000 1.116 20 F CA -0.712 57.248 58.000 -0.066 0.000 0.930 20 F CB 2.029 41.004 39.000 -0.041 0.000 1.146 20 F HN 0.339 nan 8.300 nan 0.000 0.447 21 E N 2.725 123.131 120.200 0.343 0.000 2.292 21 E HA 0.356 4.706 4.350 -0.000 0.000 0.272 21 E C -1.722 175.020 176.600 0.237 0.000 0.881 21 E CA -0.704 55.891 56.400 0.325 0.000 0.754 21 E CB 2.009 32.004 29.700 0.491 0.000 1.201 21 E HN 0.719 nan 8.360 nan 0.000 0.425 22 Q N 4.805 124.706 119.800 0.169 0.000 2.589 22 Q HA 0.235 4.575 4.340 -0.000 0.000 0.245 22 Q C -0.170 175.883 176.000 0.088 0.000 0.931 22 Q CA -0.357 55.519 55.803 0.122 0.000 0.730 22 Q CB 0.971 29.775 28.738 0.111 0.000 1.315 22 Q HN 0.599 nan 8.270 nan 0.000 0.469 23 K N 1.076 121.521 120.400 0.075 0.000 2.020 23 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 23 K C 0.143 176.768 176.600 0.043 0.000 1.050 23 K CA 1.271 57.590 56.287 0.053 0.000 0.929 23 K CB 0.248 32.772 32.500 0.039 0.000 0.714 23 K HN 0.511 nan 8.250 nan 0.000 0.443 24 E N 0.391 120.615 120.200 0.040 0.000 2.256 24 E HA 0.150 4.500 4.350 -0.000 0.000 0.267 24 E C -0.981 175.639 176.600 0.033 0.000 0.892 24 E CA -0.312 56.106 56.400 0.031 0.000 0.775 24 E CB 2.170 31.885 29.700 0.024 0.000 1.207 24 E HN -0.025 nan 8.360 nan 0.000 0.420 25 S N 1.054 116.769 115.700 0.026 0.000 2.580 25 S HA -0.039 4.431 4.470 -0.000 0.000 0.266 25 S C 0.721 175.332 174.600 0.018 0.000 1.354 25 S CA 0.725 58.938 58.200 0.022 0.000 1.008 25 S CB -0.058 63.151 63.200 0.014 0.000 0.898 25 S HN 0.760 nan 8.310 nan 0.000 0.555 26 N N -0.582 118.126 118.700 0.013 0.000 2.809 26 N HA -0.187 4.553 4.740 -0.000 0.000 0.244 26 N C 0.381 175.903 175.510 0.021 0.000 1.018 26 N CA 0.572 53.627 53.050 0.008 0.000 0.917 26 N CB -1.431 37.056 38.487 0.000 0.000 1.130 26 N HN 0.698 nan 8.380 nan 0.000 0.591 27 G N 0.597 109.416 108.800 0.032 0.000 2.522 27 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 27 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 27 G C -2.358 172.575 174.900 0.055 0.000 1.210 27 G CA -0.745 44.378 45.100 0.039 0.000 0.960 27 G HN -0.125 nan 8.290 nan 0.000 0.497 28 P HA 0.310 nan 4.420 nan 0.000 0.275 28 P C -0.661 176.701 177.300 0.104 0.000 1.270 28 P CA -0.414 62.733 63.100 0.078 0.000 0.791 28 P CB 0.733 32.474 31.700 0.068 0.000 1.089 29 V N 0.389 120.383 119.914 0.132 0.000 2.483 29 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 29 V C 0.070 176.281 176.094 0.194 0.000 1.027 29 V CA -0.641 61.767 62.300 0.180 0.000 0.855 29 V CB 1.324 33.282 31.823 0.224 0.000 0.995 29 V HN 0.359 nan 8.190 nan 0.000 0.424 30 K N 3.262 123.794 120.400 0.220 0.000 2.312 30 K HA 0.577 4.897 4.320 -0.000 0.000 0.287 30 K C -0.933 175.860 176.600 0.321 0.000 1.062 30 K CA -0.265 56.175 56.287 0.255 0.000 0.934 30 K CB 1.520 34.164 32.500 0.241 0.000 1.027 30 K HN 0.493 nan 8.250 nan 0.000 0.478 31 V N 5.021 125.065 119.914 0.216 0.000 2.376 31 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 31 V C -0.971 175.198 176.094 0.124 0.000 1.015 31 V CA -0.802 61.472 62.300 -0.043 0.000 0.834 31 V CB 0.244 32.005 31.823 -0.104 0.000 1.001 31 V HN 0.855 nan 8.190 nan 0.000 0.428 32 W N 3.909 125.097 121.300 -0.186 0.000 3.127 32 W HA 0.948 5.607 4.660 -0.001 0.000 0.330 32 W C -0.112 176.342 176.519 -0.109 0.000 1.187 32 W CA -0.114 57.164 57.345 -0.111 0.000 1.198 32 W CB 1.510 30.927 29.460 -0.070 0.000 1.408 32 W HN 0.891 nan 8.180 nan 0.000 0.529 33 G N 0.794 109.548 108.800 -0.077 0.000 2.392 33 G HA2 0.541 4.500 3.960 -0.000 0.000 0.260 33 G HA3 0.541 4.500 3.960 -0.000 0.000 0.260 33 G C -1.432 173.440 174.900 -0.046 0.000 1.226 33 G CA -0.447 44.571 45.100 -0.137 0.000 0.913 33 G HN 0.921 nan 8.290 nan 0.000 0.483 34 S N -1.127 114.533 115.700 -0.068 0.000 2.565 34 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 34 S C -1.180 173.375 174.600 -0.074 0.000 1.153 34 S CA -0.565 57.598 58.200 -0.062 0.000 0.835 34 S CB 1.719 64.901 63.200 -0.031 0.000 1.122 34 S HN 0.788 nan 8.310 nan 0.000 0.462 35 I N 1.665 122.183 120.570 -0.087 0.000 2.722 35 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 35 I C -0.709 175.359 176.117 -0.082 0.000 1.161 35 I CA -0.898 60.349 61.300 -0.088 0.000 1.032 35 I CB 2.412 40.337 38.000 -0.125 0.000 1.244 35 I HN 0.678 nan 8.210 nan 0.000 0.421 36 K N 2.001 122.359 120.400 -0.070 0.000 2.378 36 K HA 0.865 5.185 4.320 -0.000 0.000 0.244 36 K C 0.530 177.089 176.600 -0.069 0.000 1.039 36 K CA -0.463 55.787 56.287 -0.061 0.000 0.863 36 K CB 1.843 34.319 32.500 -0.040 0.000 1.326 36 K HN 0.782 nan 8.250 nan 0.000 0.460 37 G N -0.004 108.763 108.800 -0.056 0.000 2.148 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 37 G C -0.326 174.528 174.900 -0.077 0.000 0.981 37 G CA 0.353 45.421 45.100 -0.053 0.000 0.670 37 G HN 0.323 nan 8.290 nan 0.000 0.528 38 L N 1.467 122.626 121.223 -0.106 0.000 2.343 38 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 38 L C 1.354 178.218 176.870 -0.010 0.000 1.056 38 L CA -0.430 54.308 54.840 -0.170 0.000 0.804 38 L CB 1.414 43.253 42.059 -0.368 0.000 1.203 38 L HN 0.329 nan 8.230 nan 0.000 0.440 39 T N -1.534 113.076 114.554 0.094 0.000 2.918 39 T HA 0.105 4.455 4.350 -0.000 0.000 0.302 39 T C 0.077 174.898 174.700 0.203 0.000 1.045 39 T CA -0.745 61.437 62.100 0.136 0.000 1.114 39 T CB 1.127 70.077 68.868 0.137 0.000 0.965 39 T HN 0.667 nan 8.240 nan 0.000 0.540 40 E N 0.973 121.235 120.200 0.104 0.000 2.481 40 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 40 E C 0.742 177.378 176.600 0.059 0.000 0.992 40 E CA 0.838 57.285 56.400 0.078 0.000 0.938 40 E CB -0.530 29.192 29.700 0.038 0.000 0.933 40 E HN 1.160 nan 8.360 nan 0.000 0.453 41 G N 2.075 110.895 108.800 0.033 0.000 2.331 41 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.479 41 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.479 41 G C -1.463 173.360 174.900 -0.127 0.000 1.262 41 G CA -0.602 44.464 45.100 -0.057 0.000 1.029 41 G HN 0.494 nan 8.290 nan 0.000 0.487 42 L N 1.601 122.693 121.223 -0.218 0.000 2.371 42 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 42 L C 0.280 176.861 176.870 -0.482 0.000 1.124 42 L CA -0.103 54.611 54.840 -0.210 0.000 0.816 42 L CB 1.004 43.000 42.059 -0.105 0.000 1.129 42 L HN 0.610 nan 8.230 nan 0.000 0.448 43 H N 1.583 120.661 119.070 0.014 0.000 2.934 43 H HA 0.329 4.885 4.556 0.001 0.000 0.340 43 H C -0.025 175.334 175.328 0.051 0.000 1.008 43 H CA -0.753 55.319 56.048 0.040 0.000 1.317 43 H CB 1.745 31.517 29.762 0.015 0.000 1.670 43 H HN 0.719 nan 8.280 nan 0.000 0.516 44 G N 1.880 110.783 108.800 0.171 0.000 2.380 44 G HA2 0.192 4.152 3.960 -0.000 0.000 0.242 44 G HA3 0.192 4.152 3.960 -0.000 0.000 0.242 44 G C -0.923 173.973 174.900 -0.008 0.000 1.298 44 G CA 0.078 45.200 45.100 0.036 0.000 0.878 44 G HN 0.343 nan 8.290 nan 0.000 0.542 45 F N 2.956 122.621 119.950 -0.474 0.000 2.500 45 F HA 0.499 5.026 4.527 -0.000 0.000 0.349 45 F C -0.455 175.079 175.800 -0.445 0.000 1.127 45 F CA -1.191 56.615 58.000 -0.323 0.000 0.998 45 F CB 1.175 40.127 39.000 -0.081 0.000 1.237 45 F HN 0.640 nan 8.300 nan 0.000 0.439 46 H N 2.482 121.566 119.070 0.023 0.000 2.961 46 H HA 0.609 5.165 4.556 -0.001 0.000 0.371 46 H C -1.241 174.043 175.328 -0.074 0.000 1.190 46 H CA -1.331 54.641 56.048 -0.127 0.000 1.138 46 H CB 1.501 31.032 29.762 -0.385 0.000 1.816 46 H HN 0.173 nan 8.280 nan 0.000 0.551 47 V N 3.132 123.060 119.914 0.023 0.000 2.432 47 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 47 V C 0.344 176.480 176.094 0.071 0.000 1.046 47 V CA -0.217 62.092 62.300 0.014 0.000 0.945 47 V CB -0.116 31.676 31.823 -0.052 0.000 0.992 47 V HN 0.735 nan 8.190 nan 0.000 0.471 48 H N 2.724 121.791 119.070 -0.004 0.000 2.499 48 H HA 0.170 4.726 4.556 -0.000 0.000 0.352 48 H C 0.975 176.250 175.328 -0.088 0.000 1.237 48 H CA -0.282 55.782 56.048 0.025 0.000 1.343 48 H CB 1.860 31.660 29.762 0.063 0.000 1.578 48 H HN 0.759 nan 8.280 nan 0.000 0.577 49 E N 1.291 121.436 120.200 -0.091 0.000 2.085 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 49 E C -0.472 175.763 176.600 -0.609 0.000 0.994 49 E CA 1.299 57.448 56.400 -0.419 0.000 0.801 49 E CB 0.217 29.412 29.700 -0.842 0.000 0.743 49 E HN 0.252 nan 8.360 nan 0.000 0.453 50 F N -1.453 118.527 119.950 0.050 0.000 2.507 50 F HA 0.501 5.028 4.527 0.000 0.000 0.327 50 F C 0.995 176.782 175.800 -0.021 0.000 1.068 50 F CA -0.800 57.201 58.000 0.002 0.000 0.965 50 F CB 1.805 40.813 39.000 0.014 0.000 1.192 50 F HN -0.134 nan 8.300 nan 0.000 0.476 51 G N 0.319 109.218 108.800 0.165 0.000 4.125 51 G HA2 0.070 4.030 3.960 -0.000 0.000 0.301 51 G HA3 0.070 4.030 3.960 -0.000 0.000 0.301 51 G C -0.788 174.147 174.900 0.058 0.000 1.273 51 G CA -0.167 44.968 45.100 0.058 0.000 1.095 51 G HN 0.495 nan 8.290 nan 0.000 0.582 52 D N 0.435 120.891 120.400 0.094 0.000 2.347 52 D HA 0.174 4.814 4.640 -0.000 0.000 0.235 52 D C 0.114 176.426 176.300 0.020 0.000 1.149 52 D CA -0.342 53.679 54.000 0.035 0.000 0.850 52 D CB 1.003 41.804 40.800 0.002 0.000 1.061 52 D HN 0.028 nan 8.370 nan 0.000 0.487 53 N N 0.957 119.657 118.700 -0.000 0.000 2.204 53 N HA -0.032 4.708 4.740 -0.000 0.000 0.219 53 N C 1.461 176.962 175.510 -0.014 0.000 1.151 53 N CA 0.056 53.100 53.050 -0.009 0.000 0.867 53 N CB 0.651 39.130 38.487 -0.013 0.000 1.043 53 N HN 0.432 nan 8.380 nan 0.000 0.516 54 T N -2.860 111.684 114.554 -0.017 0.000 2.946 54 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 54 T C 1.054 175.742 174.700 -0.019 0.000 1.104 54 T CA 1.116 63.203 62.100 -0.020 0.000 1.114 54 T CB -0.023 68.829 68.868 -0.028 0.000 0.867 54 T HN 0.077 nan 8.240 nan 0.000 0.513 55 A N -0.094 122.715 122.820 -0.017 0.000 2.795 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.282 55 A C 1.105 178.680 177.584 -0.016 0.000 0.964 55 A CA 0.072 52.100 52.037 -0.015 0.000 1.045 55 A CB -0.435 18.557 19.000 -0.014 0.000 1.174 55 A HN 1.259 nan 8.150 nan 0.000 0.493 56 G N -0.726 108.063 108.800 -0.019 0.000 2.562 56 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.250 56 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.250 56 G C 0.949 175.830 174.900 -0.033 0.000 1.269 56 G CA 0.035 45.120 45.100 -0.025 0.000 0.919 56 G HN 0.929 nan 8.290 nan 0.000 0.574 57 c N 0.657 119.226 118.600 -0.051 0.000 2.522 57 c HA 0.212 4.781 4.570 -0.000 0.000 0.271 57 c C 2.983 177.035 174.090 -0.063 0.000 1.425 57 c CA 1.470 57.748 56.329 -0.084 0.000 1.751 57 c CB -1.588 40.840 42.510 -0.137 0.000 1.775 57 c HN 0.827 nan 8.230 nan 0.000 0.557 58 T N 1.577 116.114 114.554 -0.028 0.000 2.833 58 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 58 T C 1.815 176.531 174.700 0.026 0.000 1.054 58 T CA 1.926 64.026 62.100 -0.000 0.000 1.135 58 T CB -0.291 68.579 68.868 0.002 0.000 0.869 58 T HN 0.764 nan 8.240 nan 0.000 0.466 59 S N 0.929 116.643 115.700 0.022 0.000 2.575 59 S HA 0.455 4.925 4.470 -0.000 0.000 0.215 59 S C 2.135 176.811 174.600 0.127 0.000 0.966 59 S CA 0.217 58.444 58.200 0.046 0.000 0.911 59 S CB -0.156 63.046 63.200 0.003 0.000 0.780 59 S HN 0.465 nan 8.310 nan 0.000 0.514 60 A N 1.715 124.601 122.820 0.110 0.000 2.019 60 A HA 0.466 4.786 4.320 -0.000 0.000 0.219 60 A C 1.628 179.415 177.584 0.339 0.000 1.164 60 A CA 0.938 53.073 52.037 0.162 0.000 0.644 60 A CB -1.209 17.777 19.000 -0.023 0.000 0.805 60 A HN 1.474 nan 8.150 nan 0.000 0.449 61 G N -1.455 107.553 108.800 0.346 0.000 2.615 61 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 61 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 61 G C -2.723 172.379 174.900 0.337 0.000 1.339 61 G CA -0.252 45.081 45.100 0.388 0.000 0.884 61 G HN 0.496 nan 8.290 nan 0.000 0.559 62 P HA 0.307 nan 4.420 nan 0.000 0.302 62 P C -0.269 176.947 177.300 -0.140 0.000 1.307 62 P CA -0.496 62.609 63.100 0.008 0.000 0.754 62 P CB 0.393 32.014 31.700 -0.131 0.000 1.298 63 H N -1.119 117.624 119.070 -0.545 0.000 2.848 63 H HA 0.062 4.618 4.556 -0.001 0.000 0.341 63 H C 0.031 175.127 175.328 -0.387 0.000 1.060 63 H CA -0.669 55.011 56.048 -0.613 0.000 1.444 63 H CB -0.050 29.381 29.762 -0.551 0.000 1.446 63 H HN 0.266 nan 8.280 nan 0.000 0.583 64 F N 3.856 123.658 119.950 -0.247 0.000 2.546 64 F HA -0.070 4.457 4.527 -0.000 0.000 0.388 64 F C 0.175 175.853 175.800 -0.204 0.000 1.051 64 F CA -0.308 57.556 58.000 -0.227 0.000 1.130 64 F CB -0.218 38.679 39.000 -0.173 0.000 1.044 64 F HN 0.475 nan 8.300 nan 0.000 0.553 65 N N 8.319 126.682 118.700 -0.563 0.000 2.752 65 N HA 0.314 5.054 4.740 -0.000 0.000 0.260 65 N C -2.048 173.164 175.510 -0.498 0.000 1.562 65 N CA -1.741 50.995 53.050 -0.523 0.000 0.788 65 N CB 0.650 38.921 38.487 -0.360 0.000 1.192 65 N HN 0.276 nan 8.380 nan 0.000 0.503 66 P HA -0.043 nan 4.420 nan 0.000 0.223 66 P C 0.752 177.924 177.300 -0.214 0.000 1.151 66 P CA 0.728 63.590 63.100 -0.397 0.000 0.787 66 P CB 0.539 31.999 31.700 -0.401 0.000 0.788 67 L N -0.926 120.160 121.223 -0.229 0.000 2.611 67 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 67 L C 0.396 177.220 176.870 -0.078 0.000 1.137 67 L CA -0.196 54.579 54.840 -0.109 0.000 0.901 67 L CB -0.748 41.258 42.059 -0.088 0.000 1.098 67 L HN -0.192 nan 8.230 nan 0.000 0.456 68 S N 1.282 116.927 115.700 -0.091 0.000 3.386 68 S HA -0.157 4.313 4.470 -0.000 0.000 0.403 68 S C 0.229 174.819 174.600 -0.016 0.000 0.893 68 S CA 0.707 58.878 58.200 -0.048 0.000 1.336 68 S CB -0.743 62.436 63.200 -0.036 0.000 0.925 68 S HN 0.518 nan 8.310 nan 0.000 0.589 69 R N 0.400 120.914 120.500 0.024 0.000 2.885 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.260 69 R C -0.529 175.799 176.300 0.047 0.000 1.107 69 R CA -1.234 54.875 56.100 0.015 0.000 0.978 69 R CB 0.720 31.000 30.300 -0.033 0.000 1.227 69 R HN 0.071 nan 8.270 nan 0.000 0.473 70 K N 1.254 121.617 120.400 -0.061 0.000 2.202 70 K HA 0.109 4.429 4.320 -0.000 0.000 0.264 70 K C -0.126 176.208 176.600 -0.444 0.000 1.010 70 K CA -0.258 55.956 56.287 -0.121 0.000 0.940 70 K CB 0.496 32.945 32.500 -0.084 0.000 0.983 70 K HN 0.504 nan 8.250 nan 0.000 0.475 71 H N -0.473 118.229 119.070 -0.614 0.000 2.815 71 H HA 0.275 4.831 4.556 -0.000 0.000 0.350 71 H C 0.396 175.518 175.328 -0.344 0.000 1.080 71 H CA 1.230 56.820 56.048 -0.763 0.000 1.433 71 H CB 0.578 30.168 29.762 -0.287 0.000 1.432 71 H HN 0.710 nan 8.280 nan 0.000 0.592 72 G N 1.398 109.644 108.800 -0.924 0.000 3.198 72 G HA2 0.497 4.457 3.960 -0.000 0.000 0.166 72 G HA3 0.497 4.457 3.960 -0.000 0.000 0.166 72 G C 0.183 174.728 174.900 -0.591 0.000 1.134 72 G CA -0.042 44.715 45.100 -0.571 0.000 0.941 72 G HN 0.970 nan 8.290 nan 0.000 0.639 73 G N -0.653 107.983 108.800 -0.273 0.000 4.335 73 G HA2 0.288 4.248 3.960 -0.000 0.000 0.188 73 G HA3 0.288 4.248 3.960 -0.000 0.000 0.188 73 G C -2.479 172.388 174.900 -0.055 0.000 1.061 73 G CA 0.483 45.504 45.100 -0.131 0.000 1.014 73 G HN 0.695 nan 8.290 nan 0.000 0.340 74 P HA 0.176 nan 4.420 nan 0.000 0.267 74 P C 0.205 177.493 177.300 -0.020 0.000 1.205 74 P CA 0.235 63.323 63.100 -0.019 0.000 0.765 74 P CB 1.178 32.865 31.700 -0.020 0.000 0.828 75 K N 1.808 122.210 120.400 0.003 0.000 2.633 75 K HA -0.119 4.200 4.320 -0.000 0.000 0.193 75 K C 0.100 176.702 176.600 0.004 0.000 1.033 75 K CA 1.176 57.469 56.287 0.011 0.000 0.980 75 K CB -0.533 31.985 32.500 0.031 0.000 0.800 75 K HN 0.319 nan 8.250 nan 0.000 0.493 76 D N -0.463 119.934 120.400 -0.006 0.000 2.417 76 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 76 D C 0.056 176.346 176.300 -0.017 0.000 1.075 76 D CA -0.090 53.906 54.000 -0.007 0.000 0.851 76 D CB 0.311 41.108 40.800 -0.005 0.000 0.976 76 D HN 0.281 nan 8.370 nan 0.000 0.505 77 E N 0.184 120.366 120.200 -0.030 0.000 2.316 77 E HA 0.200 4.550 4.350 -0.000 0.000 0.258 77 E C -0.603 175.961 176.600 -0.060 0.000 0.952 77 E CA -1.032 55.342 56.400 -0.043 0.000 0.818 77 E CB 1.800 31.469 29.700 -0.052 0.000 1.260 77 E HN 0.119 nan 8.360 nan 0.000 0.416 78 E N 1.596 121.755 120.200 -0.068 0.000 2.437 78 E HA -0.027 4.323 4.350 -0.000 0.000 0.263 78 E C -0.488 176.027 176.600 -0.141 0.000 1.030 78 E CA 0.523 56.871 56.400 -0.086 0.000 0.934 78 E CB 0.498 30.151 29.700 -0.078 0.000 0.943 78 E HN 0.523 nan 8.360 nan 0.000 0.444 79 R N 2.049 122.449 120.500 -0.166 0.000 2.832 79 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 79 R C -1.161 175.013 176.300 -0.210 0.000 0.998 79 R CA -0.890 55.051 56.100 -0.265 0.000 0.843 79 R CB 0.348 30.522 30.300 -0.209 0.000 1.332 79 R HN 0.556 nan 8.270 nan 0.000 0.490 80 H N -0.638 118.373 119.070 -0.098 0.000 2.505 80 H HA 0.238 4.795 4.556 0.001 0.000 0.355 80 H C 0.979 176.211 175.328 -0.160 0.000 1.179 80 H CA -0.667 55.308 56.048 -0.123 0.000 1.343 80 H CB 1.809 31.559 29.762 -0.020 0.000 1.501 80 H HN 0.281 nan 8.280 nan 0.000 0.569 81 V N 1.695 121.513 119.914 -0.160 0.000 2.343 81 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 81 V C 2.288 178.417 176.094 0.059 0.000 1.051 81 V CA 2.320 64.512 62.300 -0.180 0.000 1.036 81 V CB -0.712 30.831 31.823 -0.466 0.000 0.654 81 V HN 1.065 nan 8.190 nan 0.000 0.451 82 G N -0.411 108.471 108.800 0.137 0.000 2.848 82 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 82 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 82 G C 0.166 175.130 174.900 0.107 0.000 1.152 82 G CA -0.066 45.125 45.100 0.151 0.000 0.789 82 G HN 0.470 nan 8.290 nan 0.000 0.531 83 D N 0.750 121.224 120.400 0.123 0.000 2.344 83 D HA 0.159 4.799 4.640 -0.000 0.000 0.253 83 D C 0.835 177.220 176.300 0.142 0.000 1.255 83 D CA 0.095 54.194 54.000 0.164 0.000 0.894 83 D CB 1.355 42.176 40.800 0.036 0.000 1.067 83 D HN 0.102 nan 8.370 nan 0.000 0.492 84 L N 3.061 124.389 121.223 0.175 0.000 2.928 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.246 84 L C 1.010 178.013 176.870 0.221 0.000 1.239 84 L CA -0.333 54.609 54.840 0.170 0.000 1.035 84 L CB -0.258 41.877 42.059 0.128 0.000 1.360 84 L HN 0.312 nan 8.230 nan 0.000 0.529 85 R N -0.253 120.363 120.500 0.193 0.000 3.952 85 R HA -0.196 4.144 4.340 -0.000 0.000 0.406 85 R C -0.244 176.155 176.300 0.164 0.000 0.241 85 R CA 1.017 57.213 56.100 0.161 0.000 1.300 85 R CB -0.848 29.518 30.300 0.110 0.000 1.045 85 R HN 0.295 nan 8.270 nan 0.000 0.542 86 N N 0.654 119.422 118.700 0.113 0.000 2.335 86 N HA 0.514 5.254 4.740 -0.000 0.000 0.304 86 N C -0.718 174.800 175.510 0.014 0.000 1.135 86 N CA -0.252 52.843 53.050 0.075 0.000 0.817 86 N CB 2.266 40.781 38.487 0.047 0.000 1.294 86 N HN 0.369 nan 8.380 nan 0.000 0.497 87 V N -1.504 118.381 119.914 -0.047 0.000 2.769 87 V HA 0.704 4.823 4.120 -0.000 0.000 0.312 87 V C -0.024 176.052 176.094 -0.031 0.000 1.058 87 V CA -0.505 61.708 62.300 -0.145 0.000 0.952 87 V CB 1.568 33.151 31.823 -0.399 0.000 1.019 87 V HN 0.562 nan 8.190 nan 0.000 0.445 88 T N 3.011 117.545 114.554 -0.032 0.000 2.792 88 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 88 T C 0.002 174.717 174.700 0.026 0.000 0.990 88 T CA 0.013 62.121 62.100 0.013 0.000 0.960 88 T CB 1.352 70.218 68.868 -0.003 0.000 0.939 88 T HN 1.327 nan 8.240 nan 0.000 0.439 89 A N 3.378 126.249 122.820 0.085 0.000 2.290 89 A HA 0.650 4.970 4.320 -0.000 0.000 0.310 89 A C 0.282 177.889 177.584 0.039 0.000 1.202 89 A CA -0.911 51.162 52.037 0.060 0.000 0.837 89 A CB 0.284 19.346 19.000 0.104 0.000 1.139 89 A HN 0.870 nan 8.150 nan 0.000 0.509 90 D N 1.707 122.117 120.400 0.016 0.000 2.398 90 D HA 0.089 4.729 4.640 -0.000 0.000 0.264 90 D C 1.218 177.527 176.300 0.015 0.000 1.263 90 D CA -0.116 53.891 54.000 0.012 0.000 1.037 90 D CB 0.306 41.108 40.800 0.003 0.000 1.101 90 D HN 0.538 nan 8.370 nan 0.000 0.551 91 K N -0.816 119.591 120.400 0.011 0.000 2.211 91 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 91 K C 0.371 176.977 176.600 0.009 0.000 1.047 91 K CA 1.342 57.635 56.287 0.011 0.000 0.935 91 K CB -0.306 32.198 32.500 0.007 0.000 0.728 91 K HN 0.260 nan 8.250 nan 0.000 0.452 92 D N 0.456 120.859 120.400 0.005 0.000 2.355 92 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 92 D C 1.016 177.315 176.300 -0.002 0.000 1.004 92 D CA 1.054 55.055 54.000 0.001 0.000 0.880 92 D CB 0.538 41.337 40.800 -0.003 0.000 0.911 92 D HN 0.565 nan 8.370 nan 0.000 0.528 93 G N 0.484 109.285 108.800 0.003 0.000 2.132 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 93 G C 0.252 175.137 174.900 -0.025 0.000 0.989 93 G CA 0.213 45.311 45.100 -0.004 0.000 0.676 93 G HN 0.275 nan 8.290 nan 0.000 0.522 94 V N 0.201 120.103 119.914 -0.020 0.000 2.612 94 V HA 0.867 4.987 4.120 -0.000 0.000 0.301 94 V C 0.524 176.597 176.094 -0.034 0.000 1.046 94 V CA -0.157 62.124 62.300 -0.032 0.000 0.946 94 V CB 1.837 33.646 31.823 -0.023 0.000 1.003 94 V HN 1.314 nan 8.190 nan 0.000 0.459 95 A N 2.386 125.172 122.820 -0.056 0.000 2.335 95 A HA 0.646 4.966 4.320 -0.000 0.000 0.304 95 A C -0.805 176.737 177.584 -0.070 0.000 1.118 95 A CA -0.689 51.308 52.037 -0.066 0.000 0.757 95 A CB 0.706 19.643 19.000 -0.105 0.000 1.188 95 A HN 0.786 nan 8.150 nan 0.000 0.460 96 D N 3.103 123.474 120.400 -0.047 0.000 2.456 96 D HA 0.273 4.913 4.640 -0.000 0.000 0.219 96 D C -0.021 176.258 176.300 -0.036 0.000 1.126 96 D CA 0.098 54.082 54.000 -0.027 0.000 0.890 96 D CB 1.372 42.169 40.800 -0.005 0.000 1.025 96 D HN 0.195 nan 8.370 nan 0.000 0.511 97 V N 1.591 121.468 119.914 -0.061 0.000 2.614 97 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 97 V C 0.731 176.847 176.094 0.037 0.000 1.049 97 V CA 0.199 62.455 62.300 -0.073 0.000 1.038 97 V CB 1.353 33.075 31.823 -0.167 0.000 0.980 97 V HN 0.482 nan 8.190 nan 0.000 0.481 98 S N 5.465 121.194 115.700 0.049 0.000 2.446 98 S HA 0.622 5.092 4.470 -0.000 0.000 0.230 98 S C -1.024 173.627 174.600 0.084 0.000 1.051 98 S CA -0.446 57.815 58.200 0.102 0.000 1.113 98 S CB 0.078 63.319 63.200 0.069 0.000 1.184 98 S HN 0.545 nan 8.310 nan 0.000 0.435 99 I N 2.482 123.122 120.570 0.117 0.000 3.042 99 I HA 0.575 4.745 4.170 -0.000 0.000 0.310 99 I C -0.475 175.713 176.117 0.120 0.000 1.117 99 I CA -0.849 60.518 61.300 0.111 0.000 1.003 99 I CB 2.442 40.526 38.000 0.140 0.000 1.228 99 I HN 0.525 nan 8.210 nan 0.000 0.443 100 E N 2.452 122.714 120.200 0.104 0.000 2.246 100 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 100 E C -1.950 174.713 176.600 0.104 0.000 0.880 100 E CA -0.496 55.965 56.400 0.103 0.000 0.762 100 E CB 2.253 31.996 29.700 0.073 0.000 1.180 100 E HN 0.576 nan 8.360 nan 0.000 0.416 101 D N 1.323 121.796 120.400 0.121 0.000 2.575 101 D HA 0.306 4.946 4.640 -0.000 0.000 0.236 101 D C -0.143 176.223 176.300 0.108 0.000 1.075 101 D CA -0.487 53.582 54.000 0.116 0.000 0.860 101 D CB 1.743 42.627 40.800 0.140 0.000 1.475 101 D HN 0.311 nan 8.370 nan 0.000 0.474 102 S N 0.471 116.227 115.700 0.093 0.000 2.540 102 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 102 S C 1.282 175.946 174.600 0.107 0.000 1.008 102 S CA -0.283 57.969 58.200 0.086 0.000 0.939 102 S CB 0.441 63.678 63.200 0.063 0.000 0.865 102 S HN 0.307 nan 8.310 nan 0.000 0.499 103 V N 2.904 122.893 119.914 0.126 0.000 2.426 103 V HA 0.233 4.353 4.120 -0.000 0.000 0.242 103 V C 1.398 177.642 176.094 0.249 0.000 1.036 103 V CA 0.509 62.917 62.300 0.180 0.000 1.044 103 V CB -0.591 31.300 31.823 0.113 0.000 0.688 103 V HN 0.685 nan 8.190 nan 0.000 0.462 104 I N -0.840 119.843 120.570 0.188 0.000 2.938 104 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 104 I C 0.044 176.268 176.117 0.178 0.000 1.182 104 I CA 0.502 61.921 61.300 0.198 0.000 1.388 104 I CB 1.050 39.144 38.000 0.157 0.000 1.390 104 I HN 0.176 nan 8.210 nan 0.000 0.600 105 S N 3.320 119.112 115.700 0.154 0.000 2.570 105 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 105 S C -0.159 174.466 174.600 0.041 0.000 1.149 105 S CA -0.891 57.371 58.200 0.103 0.000 0.837 105 S CB 1.613 64.874 63.200 0.100 0.000 1.124 105 S HN 0.717 nan 8.310 nan 0.000 0.465 106 L N 2.208 123.449 121.223 0.030 0.000 2.700 106 L HA 0.410 4.750 4.340 -0.000 0.000 0.234 106 L C -0.290 176.580 176.870 -0.000 0.000 1.156 106 L CA -0.040 54.794 54.840 -0.009 0.000 0.946 106 L CB 0.252 42.319 42.059 0.015 0.000 1.216 106 L HN 0.474 nan 8.230 nan 0.000 0.493 107 S N -0.751 114.959 115.700 0.017 0.000 2.533 107 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 107 S C 0.031 174.643 174.600 0.021 0.000 1.143 107 S CA -0.179 58.030 58.200 0.015 0.000 0.891 107 S CB 2.410 65.619 63.200 0.015 0.000 1.105 107 S HN 0.410 nan 8.310 nan 0.000 0.468 108 G N 2.552 111.364 108.800 0.020 0.000 2.484 108 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 108 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 108 G C -0.276 174.660 174.900 0.061 0.000 1.250 108 G CA 0.479 45.592 45.100 0.021 0.000 0.926 108 G HN 0.620 nan 8.290 nan 0.000 0.581 109 D N -0.105 120.328 120.400 0.054 0.000 2.123 109 D HA 0.052 4.692 4.640 -0.000 0.000 0.200 109 D C 1.705 178.227 176.300 0.369 0.000 0.976 109 D CA 1.700 55.790 54.000 0.150 0.000 0.831 109 D CB -0.343 40.509 40.800 0.087 0.000 0.974 109 D HN 0.669 nan 8.370 nan 0.000 0.469 110 H N -0.677 118.486 119.070 0.155 0.000 2.567 110 H HA 0.231 4.787 4.556 -0.000 0.000 0.294 110 H C 0.114 175.608 175.328 0.276 0.000 1.050 110 H CA -0.853 55.369 56.048 0.290 0.000 1.168 110 H CB 0.005 29.866 29.762 0.166 0.000 1.422 110 H HN 0.046 nan 8.280 nan 0.000 0.562 111 C N 2.678 122.120 119.300 0.237 0.000 2.601 111 C HA -0.026 4.434 4.460 -0.000 0.000 0.405 111 C C 2.076 176.939 174.990 -0.212 0.000 1.441 111 C CA -0.170 58.860 59.018 0.020 0.000 1.555 111 C CB -1.713 26.026 27.740 -0.002 0.000 2.450 111 C HN 0.690 nan 8.230 nan 0.000 0.614 112 I N 5.209 125.619 120.570 -0.266 0.000 3.793 112 I HA 0.293 4.463 4.170 -0.000 0.000 0.315 112 I C 0.319 176.193 176.117 -0.405 0.000 1.275 112 I CA -0.088 60.931 61.300 -0.468 0.000 1.214 112 I CB -0.393 37.350 38.000 -0.429 0.000 1.018 112 I HN 0.340 nan 8.210 nan 0.000 0.439 113 I N 3.635 124.035 120.570 -0.283 0.000 2.533 113 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 113 I C 1.459 177.462 176.117 -0.190 0.000 1.109 113 I CA 1.063 62.231 61.300 -0.220 0.000 1.412 113 I CB -0.022 37.896 38.000 -0.137 0.000 1.396 113 I HN 0.589 nan 8.210 nan 0.000 0.543 114 G N 6.246 114.947 108.800 -0.165 0.000 2.176 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 114 G C 0.578 175.402 174.900 -0.127 0.000 0.986 114 G CA -0.311 44.720 45.100 -0.116 0.000 0.643 114 G HN 0.561 nan 8.290 nan 0.000 0.522 115 R N -0.271 120.104 120.500 -0.208 0.000 2.602 115 R HA 0.708 5.048 4.340 -0.000 0.000 0.237 115 R C -0.338 175.878 176.300 -0.140 0.000 1.219 115 R CA -0.209 55.769 56.100 -0.203 0.000 1.121 115 R CB 0.574 30.644 30.300 -0.383 0.000 1.408 115 R HN 0.109 nan 8.270 nan 0.000 0.559 116 T N 1.387 115.892 114.554 -0.083 0.000 2.823 116 T HA 0.337 4.687 4.350 -0.000 0.000 0.279 116 T C -1.099 173.586 174.700 -0.025 0.000 0.998 116 T CA -0.586 61.489 62.100 -0.041 0.000 0.994 116 T CB 1.160 70.024 68.868 -0.007 0.000 0.960 116 T HN 0.126 nan 8.240 nan 0.000 0.448 117 L N 5.119 126.320 121.223 -0.037 0.000 2.282 117 L HA 0.697 5.037 4.340 -0.000 0.000 0.288 117 L C -1.059 175.798 176.870 -0.021 0.000 1.033 117 L CA -0.292 54.524 54.840 -0.041 0.000 0.807 117 L CB 0.854 42.907 42.059 -0.011 0.000 1.209 117 L HN 0.423 nan 8.230 nan 0.000 0.423 118 V N 5.591 125.508 119.914 0.005 0.000 2.656 118 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 118 V C -0.541 175.603 176.094 0.084 0.000 1.051 118 V CA -0.830 61.441 62.300 -0.048 0.000 0.893 118 V CB 1.846 33.508 31.823 -0.269 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.426 119 V N 4.662 124.623 119.914 0.079 0.000 2.513 119 V HA 0.612 4.732 4.120 -0.000 0.000 0.299 119 V C -0.427 175.718 176.094 0.084 0.000 1.035 119 V CA -0.152 62.285 62.300 0.229 0.000 0.889 119 V CB 1.466 33.399 31.823 0.184 0.000 0.988 119 V HN 0.956 nan 8.190 nan 0.000 0.440 120 H N 3.348 122.511 119.070 0.155 0.000 2.615 120 H HA 0.347 4.903 4.556 0.000 0.000 0.346 120 H C 0.479 175.955 175.328 0.247 0.000 1.200 120 H CA -0.226 55.930 56.048 0.180 0.000 1.264 120 H CB 2.135 32.031 29.762 0.224 0.000 1.699 120 H HN 0.805 nan 8.280 nan 0.000 0.567 121 E N 1.391 121.799 120.200 0.347 0.000 2.005 121 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 121 E C -0.059 176.705 176.600 0.273 0.000 1.010 121 E CA 1.288 57.861 56.400 0.289 0.000 0.825 121 E CB 0.263 30.075 29.700 0.186 0.000 0.769 121 E HN 0.431 nan 8.360 nan 0.000 0.456 122 K N -0.293 120.210 120.400 0.171 0.000 2.488 122 K HA 0.466 4.786 4.320 -0.000 0.000 0.255 122 K C -0.370 176.239 176.600 0.014 0.000 1.036 122 K CA -0.343 55.974 56.287 0.050 0.000 0.990 122 K CB 0.849 33.382 32.500 0.054 0.000 1.304 122 K HN 0.117 nan 8.250 nan 0.000 0.505 123 A N 0.836 123.641 122.820 -0.025 0.000 2.293 123 A HA 0.145 4.465 4.320 -0.000 0.000 0.302 123 A C -0.747 176.865 177.584 0.048 0.000 1.119 123 A CA -0.413 51.617 52.037 -0.012 0.000 0.823 123 A CB 0.539 19.517 19.000 -0.037 0.000 1.097 123 A HN 0.644 nan 8.150 nan 0.000 0.491 124 D N 0.738 121.192 120.400 0.088 0.000 2.249 124 D HA 0.215 4.855 4.640 -0.000 0.000 0.246 124 D C -0.054 176.324 176.300 0.130 0.000 1.114 124 D CA -0.210 53.886 54.000 0.160 0.000 0.854 124 D CB 1.200 42.166 40.800 0.277 0.000 1.132 124 D HN 0.511 nan 8.370 nan 0.000 0.461 125 D N 3.637 124.110 120.400 0.122 0.000 2.336 125 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 125 D C 1.148 177.499 176.300 0.084 0.000 1.061 125 D CA -0.135 53.916 54.000 0.084 0.000 0.875 125 D CB -0.543 40.293 40.800 0.059 0.000 0.904 125 D HN 0.533 nan 8.370 nan 0.000 0.525 126 L N -1.242 120.058 121.223 0.128 0.000 4.001 126 L HA -0.262 4.078 4.340 -0.000 0.000 0.413 126 L C 1.495 178.341 176.870 -0.041 0.000 1.185 126 L CA 0.223 55.072 54.840 0.014 0.000 0.963 126 L CB -2.180 39.873 42.059 -0.010 0.000 1.976 126 L HN 0.432 nan 8.230 nan 0.000 0.939 127 G N -0.779 108.076 108.800 0.091 0.000 2.234 127 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 127 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 127 G C 0.793 175.702 174.900 0.015 0.000 0.987 127 G CA 0.641 45.772 45.100 0.052 0.000 0.625 127 G HN 0.487 nan 8.290 nan 0.000 0.532 128 K N 1.188 121.595 120.400 0.010 0.000 2.589 128 K HA 0.140 4.459 4.320 -0.000 0.000 0.195 128 K C 2.235 178.841 176.600 0.010 0.000 1.040 128 K CA 0.384 56.673 56.287 0.003 0.000 0.950 128 K CB -0.213 32.290 32.500 0.005 0.000 0.781 128 K HN 0.543 nan 8.250 nan 0.000 0.486 129 G N 0.197 109.010 108.800 0.020 0.000 2.394 129 G HA2 0.178 4.138 3.960 -0.000 0.000 0.256 129 G HA3 0.178 4.138 3.960 -0.000 0.000 0.256 129 G C 0.502 175.407 174.900 0.008 0.000 1.504 129 G CA 0.240 45.350 45.100 0.017 0.000 1.051 129 G HN 0.314 nan 8.290 nan 0.000 0.550 130 G N -0.851 107.953 108.800 0.007 0.000 5.580 130 G HA2 0.358 4.318 3.960 -0.000 0.000 0.197 130 G HA3 0.358 4.318 3.960 -0.000 0.000 0.197 130 G C -0.488 174.413 174.900 0.002 0.000 0.741 130 G CA 0.106 45.207 45.100 0.002 0.000 0.692 130 G HN 0.924 nan 8.290 nan 0.000 0.300 131 N N -1.190 117.511 118.700 0.003 0.000 2.242 131 N HA 0.449 5.189 4.740 -0.000 0.000 0.292 131 N C -0.467 175.042 175.510 -0.002 0.000 1.125 131 N CA -1.056 51.995 53.050 0.001 0.000 0.783 131 N CB 1.463 39.951 38.487 0.001 0.000 1.558 131 N HN -0.095 nan 8.380 nan 0.000 0.472 132 E N -0.109 120.088 120.200 -0.004 0.000 3.057 132 E HA -0.023 4.327 4.350 -0.000 0.000 0.314 132 E C -0.204 176.388 176.600 -0.014 0.000 1.433 132 E CA 0.298 56.694 56.400 -0.008 0.000 1.546 132 E CB -0.035 29.660 29.700 -0.007 0.000 1.224 132 E HN 0.684 nan 8.360 nan 0.000 0.483 133 E N -1.003 119.187 120.200 -0.016 0.000 2.586 133 E HA -0.032 4.318 4.350 -0.000 0.000 0.225 133 E C 1.262 177.840 176.600 -0.038 0.000 1.064 133 E CA 0.594 56.977 56.400 -0.028 0.000 1.695 133 E CB -0.673 29.017 29.700 -0.016 0.000 2.917 133 E HN 0.075 nan 8.360 nan 0.000 1.096 134 S N -0.280 115.415 115.700 -0.010 0.000 2.561 134 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 134 S C 1.359 175.990 174.600 0.051 0.000 0.977 134 S CA 1.521 59.731 58.200 0.018 0.000 0.926 134 S CB -0.395 62.823 63.200 0.031 0.000 0.769 134 S HN 0.461 nan 8.310 nan 0.000 0.533 135 T N -2.382 112.183 114.554 0.018 0.000 3.092 135 T HA 0.412 4.762 4.350 -0.000 0.000 0.258 135 T C 1.036 175.758 174.700 0.037 0.000 1.031 135 T CA -0.343 61.778 62.100 0.035 0.000 0.925 135 T CB 0.177 69.050 68.868 0.009 0.000 1.036 135 T HN 0.352 nan 8.240 nan 0.000 0.544 136 K N 0.833 121.207 120.400 -0.043 0.000 2.493 136 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 136 K C 1.520 177.875 176.600 -0.409 0.000 1.355 136 K CA 0.766 56.992 56.287 -0.103 0.000 0.953 136 K CB 0.920 33.350 32.500 -0.118 0.000 1.316 136 K HN 0.372 nan 8.250 nan 0.000 0.522 137 T N -3.353 110.912 114.554 -0.483 0.000 3.130 137 T HA 0.235 4.585 4.350 -0.000 0.000 0.288 137 T C 1.207 175.575 174.700 -0.554 0.000 0.936 137 T CA 0.301 62.009 62.100 -0.654 0.000 0.897 137 T CB 1.001 69.667 68.868 -0.337 0.000 1.178 137 T HN 0.254 nan 8.240 nan 0.000 0.543 138 G N 2.739 111.259 108.800 -0.468 0.000 2.166 138 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 138 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 138 G C 0.449 175.347 174.900 -0.003 0.000 0.986 138 G CA 0.251 45.309 45.100 -0.070 0.000 0.683 138 G HN 0.735 nan 8.290 nan 0.000 0.527 139 N N -2.277 116.397 118.700 -0.043 0.000 2.747 139 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 139 N C 1.465 176.989 175.510 0.024 0.000 1.107 139 N CA 1.364 54.414 53.050 0.000 0.000 0.707 139 N CB -1.341 37.156 38.487 0.016 0.000 1.054 139 N HN 1.471 nan 8.380 nan 0.000 0.555 140 A N -0.018 122.807 122.820 0.007 0.000 2.066 140 A HA 0.386 4.706 4.320 -0.000 0.000 0.218 140 A C 1.554 179.216 177.584 0.129 0.000 1.157 140 A CA 2.169 54.222 52.037 0.027 0.000 0.670 140 A CB -0.142 18.759 19.000 -0.165 0.000 0.804 140 A HN 1.284 nan 8.150 nan 0.000 0.453 141 G N -0.960 107.926 108.800 0.145 0.000 2.508 141 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 141 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 141 G C 0.228 175.294 174.900 0.277 0.000 1.287 141 G CA 0.230 45.438 45.100 0.179 0.000 0.916 141 G HN 1.674 nan 8.290 nan 0.000 0.574 142 S N -0.391 115.435 115.700 0.209 0.000 2.632 142 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 142 S C 0.371 175.040 174.600 0.115 0.000 1.260 142 S CA -0.097 58.200 58.200 0.162 0.000 1.010 142 S CB 1.264 64.517 63.200 0.088 0.000 0.965 142 S HN 0.825 nan 8.310 nan 0.000 0.534 143 R N 1.606 122.089 120.500 -0.028 0.000 2.242 143 R HA 0.309 4.649 4.340 -0.000 0.000 0.334 143 R C 0.420 176.661 176.300 -0.098 0.000 1.071 143 R CA -0.236 55.738 56.100 -0.210 0.000 0.922 143 R CB 0.149 30.279 30.300 -0.283 0.000 1.023 143 R HN 0.641 nan 8.270 nan 0.000 0.458 144 L N 1.546 122.726 121.223 -0.071 0.000 2.270 144 L HA 0.218 4.558 4.340 -0.000 0.000 0.210 144 L C 0.765 177.602 176.870 -0.055 0.000 1.104 144 L CA 0.367 55.182 54.840 -0.042 0.000 0.804 144 L CB 0.075 42.116 42.059 -0.029 0.000 0.937 144 L HN 0.675 nan 8.230 nan 0.000 0.450 145 A N -0.929 121.849 122.820 -0.071 0.000 2.608 145 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 145 A C -1.164 176.384 177.584 -0.059 0.000 1.066 145 A CA -0.499 51.506 52.037 -0.054 0.000 0.676 145 A CB 1.096 20.075 19.000 -0.036 0.000 1.277 145 A HN 0.188 nan 8.150 nan 0.000 0.413 146 c N -1.187 117.386 118.600 -0.046 0.000 3.295 146 c HA 1.045 5.615 4.570 -0.000 0.000 0.341 146 c C -0.004 174.071 174.090 -0.024 0.000 1.418 146 c CA -0.143 56.159 56.329 -0.045 0.000 1.240 146 c CB 1.150 43.604 42.510 -0.093 0.000 1.562 146 c HN 2.682 nan 8.230 nan 0.000 0.457 147 G N -0.087 108.702 108.800 -0.019 0.000 2.655 147 G HA2 0.584 4.544 3.960 -0.000 0.000 0.296 147 G HA3 0.584 4.544 3.960 -0.000 0.000 0.296 147 G C -1.507 173.382 174.900 -0.019 0.000 1.485 147 G CA -0.392 44.700 45.100 -0.013 0.000 0.869 147 G HN 1.354 nan 8.290 nan 0.000 0.540 148 V N 1.975 121.875 119.914 -0.024 0.000 2.637 148 V HA 0.217 4.337 4.120 -0.000 0.000 0.296 148 V C 0.760 176.824 176.094 -0.051 0.000 1.046 148 V CA -0.029 62.247 62.300 -0.039 0.000 1.066 148 V CB 1.078 32.882 31.823 -0.033 0.000 0.968 148 V HN 0.528 nan 8.190 nan 0.000 0.483 149 I N 4.319 124.830 120.570 -0.099 0.000 2.352 149 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 149 I C 0.855 176.900 176.117 -0.120 0.000 1.036 149 I CA 0.406 61.624 61.300 -0.137 0.000 1.336 149 I CB 0.801 38.605 38.000 -0.325 0.000 1.407 149 I HN 0.730 nan 8.210 nan 0.000 0.497 150 G N 6.382 115.140 108.800 -0.070 0.000 2.533 150 G HA2 0.653 4.612 3.960 -0.000 0.000 0.304 150 G HA3 0.653 4.612 3.960 -0.000 0.000 0.304 150 G C -0.458 174.420 174.900 -0.037 0.000 1.263 150 G CA -0.860 44.207 45.100 -0.054 0.000 0.964 150 G HN 0.466 nan 8.290 nan 0.000 0.479 151 I N 0.907 121.458 120.570 -0.032 0.000 2.775 151 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 151 I C 0.932 177.050 176.117 0.002 0.000 1.203 151 I CA 0.440 61.732 61.300 -0.014 0.000 1.433 151 I CB 0.845 38.838 38.000 -0.012 0.000 1.354 151 I HN 0.579 nan 8.210 nan 0.000 0.579 152 A N 0.000 122.830 122.820 0.017 0.000 2.254 152 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 152 A CA 0.000 52.051 52.037 0.023 0.000 0.836 152 A CB 0.000 19.015 19.000 0.024 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486