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 2gbt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVAVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHA IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 0.000 174.758 174.700 0.097 0.000 1.109 2 T CA 0.000 62.140 62.100 0.067 0.000 1.349 2 T CB 0.000 68.905 68.868 0.061 0.000 0.612 3 K N 0.646 121.097 120.400 0.086 0.000 2.525 3 K HA 0.817 5.134 4.320 -0.005 0.000 0.254 3 K C -1.691 174.956 176.600 0.078 0.000 0.934 3 K CA -0.214 56.141 56.287 0.113 0.000 0.802 3 K CB 2.229 34.797 32.500 0.115 0.000 1.295 3 K HN 0.485 nan 8.250 nan 0.000 0.433 4 A N 1.931 124.817 122.820 0.109 0.000 2.569 4 A HA 0.841 5.158 4.320 -0.005 0.000 0.290 4 A C -1.742 175.935 177.584 0.155 0.000 1.136 4 A CA -0.687 51.394 52.037 0.074 0.000 0.710 4 A CB 2.035 21.005 19.000 -0.051 0.000 1.303 4 A HN 0.457 nan 8.150 nan 0.000 0.413 5 V N -0.866 119.118 119.914 0.117 0.000 3.012 5 V HA 0.823 4.940 4.120 -0.005 0.000 0.307 5 V C -0.995 175.171 176.094 0.121 0.000 1.166 5 V CA 0.211 62.580 62.300 0.114 0.000 0.974 5 V CB 1.994 33.815 31.823 -0.003 0.000 1.040 5 V HN 2.163 nan 8.190 nan 0.000 0.428 6 A N 4.788 127.696 122.820 0.147 0.000 2.359 6 A HA 0.829 5.146 4.320 -0.005 0.000 0.303 6 A C -1.307 176.300 177.584 0.039 0.000 1.066 6 A CA -0.497 51.602 52.037 0.104 0.000 0.730 6 A CB 1.863 20.978 19.000 0.192 0.000 1.211 6 A HN 1.059 nan 8.150 nan 0.000 0.439 7 V N 4.120 124.042 119.914 0.013 0.000 2.347 7 V HA 0.304 4.422 4.120 -0.005 0.000 0.280 7 V C -0.141 175.951 176.094 -0.003 0.000 1.021 7 V CA -0.207 62.091 62.300 -0.004 0.000 0.847 7 V CB 0.935 32.751 31.823 -0.012 0.000 0.990 7 V HN 0.748 nan 8.190 nan 0.000 0.444 8 L N 6.035 127.256 121.223 -0.003 0.000 2.276 8 L HA 0.595 4.932 4.340 -0.005 0.000 0.286 8 L C 0.057 176.915 176.870 -0.020 0.000 1.061 8 L CA -0.214 54.622 54.840 -0.007 0.000 0.807 8 L CB 0.880 42.944 42.059 0.007 0.000 1.177 8 L HN 0.584 nan 8.230 nan 0.000 0.429 9 K N 1.739 122.123 120.400 -0.027 0.000 2.532 9 K HA 0.775 5.093 4.320 -0.005 0.000 0.265 9 K C -0.386 176.193 176.600 -0.035 0.000 0.948 9 K CA -0.707 55.562 56.287 -0.029 0.000 0.842 9 K CB 2.704 35.190 32.500 -0.024 0.000 1.392 9 K HN 0.702 nan 8.250 nan 0.000 0.436 10 G N -0.110 108.670 108.800 -0.033 0.000 2.947 10 G HA2 0.181 4.138 3.960 -0.005 0.000 0.293 10 G HA3 0.181 4.138 3.960 -0.005 0.000 0.293 10 G C -0.754 174.130 174.900 -0.025 0.000 1.243 10 G CA -0.388 44.692 45.100 -0.034 0.000 0.802 10 G HN 0.512 nan 8.290 nan 0.000 0.560 11 D N -0.227 120.159 120.400 -0.022 0.000 2.339 11 D HA 0.209 4.846 4.640 -0.005 0.000 0.217 11 D C 1.259 177.551 176.300 -0.013 0.000 1.050 11 D CA 0.700 54.691 54.000 -0.016 0.000 0.856 11 D CB 1.033 41.826 40.800 -0.012 0.000 0.922 11 D HN 0.410 nan 8.370 nan 0.000 0.518 12 G N 1.046 109.836 108.800 -0.017 0.000 3.119 12 G HA2 0.344 4.301 3.960 -0.005 0.000 0.206 12 G HA3 0.344 4.301 3.960 -0.005 0.000 0.206 12 G C -1.727 173.161 174.900 -0.019 0.000 1.313 12 G CA -0.554 44.538 45.100 -0.015 0.000 1.010 12 G HN -0.133 nan 8.290 nan 0.000 0.578 13 P HA 0.152 nan 4.420 nan 0.000 0.249 13 P C 0.074 177.353 177.300 -0.034 0.000 1.229 13 P CA 0.015 63.101 63.100 -0.023 0.000 0.788 13 P CB 0.295 31.983 31.700 -0.020 0.000 1.072 14 V N 2.830 122.719 119.914 -0.042 0.000 2.470 14 V HA 0.138 4.255 4.120 -0.005 0.000 0.276 14 V C 0.552 176.618 176.094 -0.047 0.000 1.040 14 V CA 0.121 62.387 62.300 -0.057 0.000 1.008 14 V CB 0.218 31.996 31.823 -0.076 0.000 0.990 14 V HN 0.291 nan 8.190 nan 0.000 0.477 15 Q N 4.137 123.910 119.800 -0.045 0.000 2.421 15 Q HA 0.879 5.216 4.340 -0.005 0.000 0.280 15 Q C -0.502 175.476 176.000 -0.038 0.000 1.085 15 Q CA -0.853 54.929 55.803 -0.036 0.000 0.807 15 Q CB 2.913 31.633 28.738 -0.029 0.000 1.405 15 Q HN 0.746 nan 8.270 nan 0.000 0.419 16 G N 0.968 109.749 108.800 -0.030 0.000 2.576 16 G HA2 0.571 4.528 3.960 -0.005 0.000 0.290 16 G HA3 0.571 4.528 3.960 -0.005 0.000 0.290 16 G C -1.727 173.155 174.900 -0.031 0.000 1.442 16 G CA -0.869 44.211 45.100 -0.033 0.000 0.792 16 G HN 0.584 nan 8.290 nan 0.000 0.491 17 I N 0.901 121.442 120.570 -0.049 0.000 2.478 17 I HA 0.429 4.596 4.170 -0.005 0.000 0.287 17 I C -0.940 175.103 176.117 -0.123 0.000 1.042 17 I CA -0.783 60.475 61.300 -0.069 0.000 1.067 17 I CB 2.070 40.025 38.000 -0.075 0.000 1.233 17 I HN 0.149 nan 8.210 nan 0.000 0.431 18 I N 5.523 126.012 120.570 -0.134 0.000 2.436 18 I HA 0.378 4.545 4.170 -0.005 0.000 0.289 18 I C -0.517 175.347 176.117 -0.421 0.000 1.010 18 I CA -0.590 60.552 61.300 -0.263 0.000 1.098 18 I CB 1.719 39.641 38.000 -0.129 0.000 1.266 18 I HN 0.546 nan 8.210 nan 0.000 0.434 19 N N 5.806 124.041 118.700 -0.776 0.000 2.456 19 N HA 0.598 5.335 4.740 -0.005 0.000 0.296 19 N C -1.225 173.716 175.510 -0.947 0.000 1.102 19 N CA -0.258 52.247 53.050 -0.909 0.000 0.924 19 N CB 2.127 39.631 38.487 -1.639 0.000 1.186 19 N HN 0.230 nan 8.380 nan 0.000 0.492 20 F N 0.123 119.877 119.950 -0.327 0.000 2.529 20 F HA 0.358 4.881 4.527 -0.007 0.000 0.320 20 F C 0.398 176.262 175.800 0.106 0.000 1.118 20 F CA -0.751 57.229 58.000 -0.033 0.000 0.915 20 F CB 2.027 41.024 39.000 -0.005 0.000 1.161 20 F HN 0.337 nan 8.300 nan 0.000 0.445 21 E N 2.407 122.885 120.200 0.464 0.000 2.275 21 E HA 0.360 4.707 4.350 -0.005 0.000 0.270 21 E C -1.741 175.014 176.600 0.259 0.000 0.882 21 E CA -0.717 55.903 56.400 0.367 0.000 0.758 21 E CB 2.043 32.012 29.700 0.447 0.000 1.195 21 E HN 0.718 nan 8.360 nan 0.000 0.419 22 Q N 4.438 124.346 119.800 0.181 0.000 2.337 22 Q HA 0.240 4.577 4.340 -0.005 0.000 0.264 22 Q C -0.034 176.023 176.000 0.094 0.000 1.007 22 Q CA -0.651 55.230 55.803 0.131 0.000 0.727 22 Q CB 0.997 29.805 28.738 0.118 0.000 1.256 22 Q HN 0.446 nan 8.270 nan 0.000 0.467 23 K N 1.773 122.219 120.400 0.077 0.000 2.103 23 K HA 0.032 4.349 4.320 -0.005 0.000 0.204 23 K C -0.272 176.356 176.600 0.046 0.000 1.052 23 K CA 1.153 57.474 56.287 0.056 0.000 0.945 23 K CB 0.388 32.914 32.500 0.042 0.000 0.722 23 K HN 0.612 nan 8.250 nan 0.000 0.443 24 E N -0.562 119.666 120.200 0.046 0.000 2.340 24 E HA 0.116 4.464 4.350 -0.005 0.000 0.273 24 E C 0.355 176.978 176.600 0.039 0.000 0.891 24 E CA -0.226 56.196 56.400 0.037 0.000 0.757 24 E CB 1.917 31.635 29.700 0.030 0.000 1.231 24 E HN -0.049 nan 8.360 nan 0.000 0.439 25 S N 1.534 117.253 115.700 0.031 0.000 2.399 25 S HA -0.163 4.304 4.470 -0.005 0.000 0.231 25 S C 0.808 175.425 174.600 0.029 0.000 1.022 25 S CA 1.119 59.337 58.200 0.029 0.000 0.983 25 S CB -0.337 62.874 63.200 0.019 0.000 0.803 25 S HN 0.519 nan 8.310 nan 0.000 0.480 26 N N 1.492 120.207 118.700 0.025 0.000 2.376 26 N HA 0.430 5.167 4.740 -0.005 0.000 0.249 26 N C 0.115 175.644 175.510 0.032 0.000 1.140 26 N CA -0.187 52.878 53.050 0.025 0.000 0.870 26 N CB 0.733 39.229 38.487 0.015 0.000 1.124 26 N HN 0.520 nan 8.380 nan 0.000 0.505 27 G N 0.514 109.339 108.800 0.042 0.000 2.685 27 G HA2 0.517 4.474 3.960 -0.005 0.000 0.298 27 G HA3 0.517 4.474 3.960 -0.005 0.000 0.298 27 G C -2.890 172.048 174.900 0.062 0.000 1.277 27 G CA -1.371 43.756 45.100 0.046 0.000 0.986 27 G HN -0.131 nan 8.290 nan 0.000 0.487 28 P HA 0.325 nan 4.420 nan 0.000 0.272 28 P C -0.469 176.896 177.300 0.108 0.000 1.223 28 P CA -0.432 62.717 63.100 0.082 0.000 0.784 28 P CB 1.221 32.962 31.700 0.068 0.000 0.923 29 V N 3.044 123.042 119.914 0.140 0.000 2.370 29 V HA 0.211 4.328 4.120 -0.005 0.000 0.279 29 V C 0.536 176.756 176.094 0.210 0.000 1.029 29 V CA -0.512 61.905 62.300 0.195 0.000 0.870 29 V CB 0.613 32.581 31.823 0.242 0.000 0.984 29 V HN 0.419 nan 8.190 nan 0.000 0.451 30 K N 3.634 124.174 120.400 0.232 0.000 2.276 30 K HA 0.589 4.906 4.320 -0.005 0.000 0.283 30 K C -0.936 175.892 176.600 0.379 0.000 1.044 30 K CA -0.378 56.062 56.287 0.256 0.000 0.944 30 K CB 1.589 34.195 32.500 0.176 0.000 1.012 30 K HN 0.466 nan 8.250 nan 0.000 0.472 31 V N 3.957 124.047 119.914 0.293 0.000 2.443 31 V HA 0.492 4.609 4.120 -0.005 0.000 0.293 31 V C -1.048 175.177 176.094 0.220 0.000 1.021 31 V CA -0.873 61.471 62.300 0.073 0.000 0.848 31 V CB 0.381 32.191 31.823 -0.022 0.000 0.998 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 W N 3.561 124.752 121.300 -0.182 0.000 3.213 32 W HA 0.944 5.600 4.660 -0.007 0.000 0.318 32 W C -0.131 176.319 176.519 -0.116 0.000 1.248 32 W CA -0.097 57.177 57.345 -0.119 0.000 1.187 32 W CB 1.423 30.839 29.460 -0.074 0.000 1.403 32 W HN 1.001 nan 8.180 nan 0.000 0.556 33 G N 0.464 109.247 108.800 -0.029 0.000 2.368 33 G HA2 0.429 4.386 3.960 -0.005 0.000 0.269 33 G HA3 0.429 4.386 3.960 -0.005 0.000 0.269 33 G C -1.682 173.185 174.900 -0.055 0.000 1.291 33 G CA -0.264 44.765 45.100 -0.119 0.000 0.903 33 G HN 1.030 nan 8.290 nan 0.000 0.483 34 S N -1.085 114.572 115.700 -0.072 0.000 2.546 34 S HA 0.804 5.272 4.470 -0.005 0.000 0.274 34 S C -1.107 173.449 174.600 -0.072 0.000 1.121 34 S CA -0.645 57.517 58.200 -0.063 0.000 0.887 34 S CB 1.124 64.303 63.200 -0.036 0.000 1.094 34 S HN 0.730 nan 8.310 nan 0.000 0.474 35 I N 3.880 124.400 120.570 -0.083 0.000 2.545 35 I HA 0.507 4.674 4.170 -0.005 0.000 0.292 35 I C -0.376 175.694 176.117 -0.078 0.000 1.040 35 I CA -0.795 60.457 61.300 -0.080 0.000 1.068 35 I CB 2.201 40.141 38.000 -0.101 0.000 1.251 35 I HN 0.615 nan 8.210 nan 0.000 0.424 36 K N 2.748 123.108 120.400 -0.067 0.000 2.352 36 K HA 0.839 5.156 4.320 -0.005 0.000 0.240 36 K C 0.490 177.049 176.600 -0.067 0.000 1.017 36 K CA -0.548 55.704 56.287 -0.060 0.000 0.851 36 K CB 1.953 34.429 32.500 -0.041 0.000 1.261 36 K HN 0.757 nan 8.250 nan 0.000 0.451 37 G N 0.206 108.972 108.800 -0.057 0.000 2.136 37 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.242 37 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.242 37 G C -0.319 174.536 174.900 -0.074 0.000 0.989 37 G CA 0.189 45.257 45.100 -0.053 0.000 0.682 37 G HN 0.350 nan 8.290 nan 0.000 0.522 38 L N 1.237 122.397 121.223 -0.105 0.000 2.360 38 L HA 0.622 4.960 4.340 -0.005 0.000 0.271 38 L C 1.426 178.283 176.870 -0.022 0.000 1.057 38 L CA -0.440 54.296 54.840 -0.173 0.000 0.803 38 L CB 1.354 43.194 42.059 -0.365 0.000 1.207 38 L HN 0.327 nan 8.230 nan 0.000 0.445 39 T N -1.698 112.911 114.554 0.092 0.000 2.919 39 T HA 0.078 4.425 4.350 -0.005 0.000 0.302 39 T C 0.078 174.919 174.700 0.235 0.000 1.031 39 T CA -0.702 61.499 62.100 0.169 0.000 1.127 39 T CB 0.804 69.784 68.868 0.186 0.000 0.952 39 T HN 0.641 nan 8.240 nan 0.000 0.540 40 E N 1.525 121.794 120.200 0.115 0.000 2.608 40 E HA 0.347 4.694 4.350 -0.005 0.000 0.259 40 E C 0.843 177.489 176.600 0.077 0.000 0.951 40 E CA 0.986 57.438 56.400 0.085 0.000 0.945 40 E CB -0.561 29.164 29.700 0.043 0.000 0.916 40 E HN 1.138 nan 8.360 nan 0.000 0.477 41 G N 2.642 111.481 108.800 0.065 0.000 2.352 41 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.324 41 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.324 41 G C -0.973 173.910 174.900 -0.029 0.000 1.249 41 G CA -0.560 44.537 45.100 -0.005 0.000 1.053 41 G HN 0.549 nan 8.290 nan 0.000 0.492 42 L N 1.361 122.504 121.223 -0.132 0.000 2.350 42 L HA 0.571 4.908 4.340 -0.005 0.000 0.275 42 L C 0.090 176.764 176.870 -0.326 0.000 1.099 42 L CA -0.655 54.117 54.840 -0.114 0.000 0.808 42 L CB 1.085 43.108 42.059 -0.060 0.000 1.149 42 L HN 0.552 nan 8.230 nan 0.000 0.442 43 H N 1.679 120.767 119.070 0.030 0.000 2.782 43 H HA 0.214 4.767 4.556 -0.005 0.000 0.347 43 H C -0.007 175.370 175.328 0.082 0.000 1.038 43 H CA -0.660 55.425 56.048 0.063 0.000 1.255 43 H CB 2.028 31.819 29.762 0.048 0.000 1.623 43 H HN 0.765 nan 8.280 nan 0.000 0.525 44 G N 1.556 110.475 108.800 0.198 0.000 2.484 44 G HA2 0.147 4.104 3.960 -0.005 0.000 0.235 44 G HA3 0.147 4.104 3.960 -0.005 0.000 0.235 44 G C -0.908 174.014 174.900 0.037 0.000 1.282 44 G CA 0.182 45.309 45.100 0.045 0.000 0.857 44 G HN 0.398 nan 8.290 nan 0.000 0.571 45 F N 2.468 122.114 119.950 -0.507 0.000 2.828 45 F HA 0.453 4.976 4.527 -0.006 0.000 0.355 45 F C -0.498 175.143 175.800 -0.265 0.000 1.200 45 F CA -0.975 56.880 58.000 -0.243 0.000 1.062 45 F CB 0.896 39.860 39.000 -0.060 0.000 1.351 45 F HN 0.628 nan 8.300 nan 0.000 0.504 46 H N 2.675 121.719 119.070 -0.043 0.000 2.895 46 H HA 0.682 5.236 4.556 -0.004 0.000 0.373 46 H C -1.191 174.082 175.328 -0.091 0.000 1.174 46 H CA -1.461 54.514 56.048 -0.121 0.000 1.144 46 H CB 2.212 31.794 29.762 -0.300 0.000 1.793 46 H HN 0.180 nan 8.280 nan 0.000 0.551 47 V N 2.918 122.855 119.914 0.038 0.000 2.406 47 V HA 0.115 4.232 4.120 -0.005 0.000 0.272 47 V C 0.209 176.330 176.094 0.045 0.000 1.043 47 V CA -0.381 61.946 62.300 0.046 0.000 0.915 47 V CB 0.254 32.092 31.823 0.024 0.000 0.988 47 V HN 0.726 nan 8.190 nan 0.000 0.466 48 H N 2.577 121.631 119.070 -0.026 0.000 2.544 48 H HA 0.259 4.814 4.556 -0.002 0.000 0.342 48 H C 0.804 176.067 175.328 -0.108 0.000 1.185 48 H CA -0.472 55.574 56.048 -0.003 0.000 1.264 48 H CB 2.333 32.118 29.762 0.038 0.000 1.607 48 H HN 0.738 nan 8.280 nan 0.000 0.550 49 E N 1.452 121.597 120.200 -0.091 0.000 2.072 49 E HA -0.080 4.268 4.350 -0.005 0.000 0.191 49 E C -0.472 175.796 176.600 -0.554 0.000 0.985 49 E CA 0.961 57.102 56.400 -0.431 0.000 0.801 49 E CB 0.303 29.535 29.700 -0.779 0.000 0.750 49 E HN 0.239 nan 8.360 nan 0.000 0.452 50 F N -0.775 119.178 119.950 0.006 0.000 2.480 50 F HA 0.434 4.960 4.527 -0.002 0.000 0.329 50 F C 0.911 176.686 175.800 -0.041 0.000 1.091 50 F CA -0.831 57.153 58.000 -0.027 0.000 0.972 50 F CB 1.837 40.836 39.000 -0.000 0.000 1.150 50 F HN -0.144 nan 8.300 nan 0.000 0.467 51 G N 1.165 110.042 108.800 0.129 0.000 3.741 51 G HA2 0.125 4.083 3.960 -0.005 0.000 0.263 51 G HA3 0.125 4.083 3.960 -0.005 0.000 0.263 51 G C -0.868 174.061 174.900 0.047 0.000 1.175 51 G CA -0.109 45.017 45.100 0.043 0.000 1.642 51 G HN 0.484 nan 8.290 nan 0.000 0.644 52 D N 0.227 120.672 120.400 0.074 0.000 2.440 52 D HA 0.115 4.752 4.640 -0.005 0.000 0.239 52 D C 0.025 176.335 176.300 0.017 0.000 1.084 52 D CA -0.573 53.446 54.000 0.030 0.000 0.843 52 D CB 0.717 41.523 40.800 0.011 0.000 1.097 52 D HN 0.216 nan 8.370 nan 0.000 0.531 53 N N 2.582 121.280 118.700 -0.002 0.000 2.321 53 N HA -0.039 4.698 4.740 -0.005 0.000 0.242 53 N C 0.919 176.421 175.510 -0.014 0.000 1.141 53 N CA 0.033 53.077 53.050 -0.010 0.000 0.864 53 N CB 0.529 39.007 38.487 -0.015 0.000 1.100 53 N HN 0.404 nan 8.380 nan 0.000 0.510 54 T N -2.905 111.639 114.554 -0.016 0.000 2.962 54 T HA 0.054 4.401 4.350 -0.005 0.000 0.270 54 T C 1.132 175.822 174.700 -0.016 0.000 1.088 54 T CA 0.680 62.768 62.100 -0.019 0.000 1.127 54 T CB 0.080 68.932 68.868 -0.027 0.000 0.883 54 T HN 0.166 nan 8.240 nan 0.000 0.493 55 A N 0.420 123.232 122.820 -0.013 0.000 2.812 55 A HA 0.751 5.068 4.320 -0.005 0.000 0.294 55 A C 1.120 178.698 177.584 -0.009 0.000 1.014 55 A CA -0.049 51.982 52.037 -0.010 0.000 1.024 55 A CB -0.642 18.355 19.000 -0.007 0.000 1.162 55 A HN 1.137 nan 8.150 nan 0.000 0.511 56 G N -0.796 107.996 108.800 -0.014 0.000 2.562 56 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.250 56 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.250 56 G C 0.981 175.866 174.900 -0.026 0.000 1.269 56 G CA -0.049 45.038 45.100 -0.020 0.000 0.919 56 G HN 0.841 nan 8.290 nan 0.000 0.574 57 c N 0.344 118.919 118.600 -0.043 0.000 2.456 57 c HA 0.144 4.711 4.570 -0.005 0.000 0.279 57 c C 3.104 177.161 174.090 -0.055 0.000 1.427 57 c CA 1.725 58.010 56.329 -0.073 0.000 1.778 57 c CB -1.569 40.868 42.510 -0.120 0.000 1.842 57 c HN 0.836 nan 8.230 nan 0.000 0.531 58 T N 0.749 115.293 114.554 -0.017 0.000 2.788 58 T HA -0.144 4.203 4.350 -0.005 0.000 0.268 58 T C 1.948 176.676 174.700 0.047 0.000 1.044 58 T CA 1.796 63.907 62.100 0.019 0.000 1.139 58 T CB -0.247 68.635 68.868 0.023 0.000 0.867 58 T HN 0.560 nan 8.240 nan 0.000 0.454 59 S N 1.084 116.803 115.700 0.033 0.000 2.474 59 S HA 0.070 4.538 4.470 -0.005 0.000 0.235 59 S C 2.349 177.021 174.600 0.120 0.000 0.997 59 S CA 0.599 58.828 58.200 0.048 0.000 0.949 59 S CB -0.321 62.886 63.200 0.012 0.000 0.766 59 S HN 0.594 nan 8.310 nan 0.000 0.517 60 A N 0.972 123.859 122.820 0.113 0.000 2.121 60 A HA 0.428 4.745 4.320 -0.005 0.000 0.218 60 A C 1.458 179.234 177.584 0.319 0.000 1.154 60 A CA 1.024 53.167 52.037 0.177 0.000 0.679 60 A CB -1.017 18.006 19.000 0.039 0.000 0.795 60 A HN 0.778 nan 8.150 nan 0.000 0.458 61 G N -0.858 108.133 108.800 0.318 0.000 2.593 61 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.237 61 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.237 61 G C -2.539 172.573 174.900 0.352 0.000 1.312 61 G CA -0.170 45.146 45.100 0.360 0.000 0.896 61 G HN 0.518 nan 8.290 nan 0.000 0.574 62 P HA 0.259 nan 4.420 nan 0.000 0.277 62 P C -0.008 177.292 177.300 0.000 0.000 1.271 62 P CA -0.417 62.756 63.100 0.123 0.000 0.795 62 P CB 0.226 31.923 31.700 -0.005 0.000 1.101 63 H N -0.799 118.041 119.070 -0.384 0.000 3.038 63 H HA -0.049 4.503 4.556 -0.007 0.000 0.338 63 H C -0.029 175.136 175.328 -0.270 0.000 1.041 63 H CA -0.342 55.424 56.048 -0.471 0.000 1.394 63 H CB 0.014 29.587 29.762 -0.315 0.000 1.357 63 H HN 0.299 nan 8.280 nan 0.000 0.600 64 F N 3.801 123.616 119.950 -0.224 0.000 2.519 64 F HA 0.012 4.540 4.527 0.002 0.000 0.375 64 F C 0.197 175.868 175.800 -0.214 0.000 1.084 64 F CA -0.580 57.287 58.000 -0.221 0.000 1.147 64 F CB -0.153 38.740 39.000 -0.179 0.000 1.088 64 F HN 0.448 nan 8.300 nan 0.000 0.555 65 N N 8.021 126.396 118.700 -0.541 0.000 2.687 65 N HA 0.301 5.038 4.740 -0.005 0.000 0.275 65 N C -2.118 173.099 175.510 -0.489 0.000 1.789 65 N CA -1.508 51.212 53.050 -0.551 0.000 0.806 65 N CB 0.545 38.656 38.487 -0.627 0.000 1.256 65 N HN 0.241 nan 8.380 nan 0.000 0.500 66 P HA -0.053 nan 4.420 nan 0.000 0.220 66 P C 0.849 178.018 177.300 -0.219 0.000 1.148 66 P CA 0.788 63.651 63.100 -0.395 0.000 0.803 66 P CB 0.553 31.983 31.700 -0.449 0.000 0.782 67 L N -0.907 120.169 121.223 -0.245 0.000 2.611 67 L HA 0.150 4.488 4.340 -0.005 0.000 0.229 67 L C 0.376 177.194 176.870 -0.087 0.000 1.137 67 L CA -0.060 54.712 54.840 -0.114 0.000 0.901 67 L CB -0.668 41.337 42.059 -0.089 0.000 1.098 67 L HN -0.150 nan 8.230 nan 0.000 0.456 68 S N 0.806 116.437 115.700 -0.116 0.000 3.628 68 S HA -0.173 4.295 4.470 -0.005 0.000 0.373 68 S C 0.434 175.017 174.600 -0.029 0.000 0.968 68 S CA 0.668 58.821 58.200 -0.079 0.000 1.215 68 S CB -1.175 61.992 63.200 -0.056 0.000 0.912 68 S HN 0.496 nan 8.310 nan 0.000 0.495 69 R N 0.499 121.005 120.500 0.009 0.000 2.700 69 R HA 0.484 4.821 4.340 -0.005 0.000 0.253 69 R C 0.319 176.701 176.300 0.137 0.000 1.091 69 R CA -0.962 55.169 56.100 0.052 0.000 1.104 69 R CB 0.836 31.153 30.300 0.028 0.000 1.202 69 R HN 0.194 nan 8.270 nan 0.000 0.532 70 K N 0.899 121.329 120.400 0.050 0.000 2.202 70 K HA 0.044 4.361 4.320 -0.005 0.000 0.264 70 K C -0.107 176.382 176.600 -0.186 0.000 1.010 70 K CA -0.291 56.009 56.287 0.022 0.000 0.940 70 K CB 0.417 32.906 32.500 -0.018 0.000 0.983 70 K HN 0.448 nan 8.250 nan 0.000 0.475 71 H N -0.179 118.636 119.070 -0.425 0.000 2.848 71 H HA 0.238 4.794 4.556 -0.001 0.000 0.341 71 H C 0.028 175.145 175.328 -0.351 0.000 1.060 71 H CA 0.946 56.544 56.048 -0.751 0.000 1.444 71 H CB 0.548 30.011 29.762 -0.498 0.000 1.446 71 H HN 0.673 nan 8.280 nan 0.000 0.583 72 G N 2.021 110.256 108.800 -0.941 0.000 2.870 72 G HA2 0.506 4.464 3.960 -0.005 0.000 0.299 72 G HA3 0.506 4.464 3.960 -0.005 0.000 0.299 72 G C -0.385 174.181 174.900 -0.558 0.000 1.324 72 G CA -0.552 44.199 45.100 -0.583 0.000 0.808 72 G HN 0.888 nan 8.290 nan 0.000 0.535 73 G N -0.784 107.863 108.800 -0.255 0.000 2.504 73 G HA2 0.548 4.505 3.960 -0.005 0.000 0.288 73 G HA3 0.548 4.505 3.960 -0.005 0.000 0.288 73 G C -0.969 173.885 174.900 -0.077 0.000 1.182 73 G CA -0.934 44.093 45.100 -0.121 0.000 0.894 73 G HN 0.329 nan 8.290 nan 0.000 0.521 74 P HA -0.083 nan 4.420 nan 0.000 0.219 74 P C 1.119 178.425 177.300 0.009 0.000 1.146 74 P CA 1.172 64.284 63.100 0.020 0.000 0.808 74 P CB 0.306 32.047 31.700 0.068 0.000 0.779 75 K N -0.827 119.573 120.400 0.000 0.000 2.418 75 K HA 0.027 4.344 4.320 -0.005 0.000 0.195 75 K C 0.338 176.929 176.600 -0.015 0.000 1.035 75 K CA 0.206 56.493 56.287 -0.001 0.000 1.003 75 K CB -0.137 32.364 32.500 0.002 0.000 0.793 75 K HN 0.207 nan 8.250 nan 0.000 0.494 76 D N 1.213 121.592 120.400 -0.036 0.000 2.302 76 D HA -0.019 4.618 4.640 -0.005 0.000 0.248 76 D C 0.771 177.046 176.300 -0.041 0.000 1.094 76 D CA 0.088 54.060 54.000 -0.047 0.000 0.897 76 D CB 1.506 42.258 40.800 -0.080 0.000 1.200 76 D HN 0.062 nan 8.370 nan 0.000 0.429 77 E N 0.860 121.041 120.200 -0.032 0.000 2.072 77 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 77 E C 0.025 176.603 176.600 -0.038 0.000 0.985 77 E CA 0.703 57.088 56.400 -0.025 0.000 0.801 77 E CB 0.274 29.964 29.700 -0.017 0.000 0.750 77 E HN 0.257 nan 8.360 nan 0.000 0.452 78 E N 0.947 121.117 120.200 -0.051 0.000 1.932 78 E HA 0.063 4.410 4.350 -0.005 0.000 0.275 78 E C -0.941 175.591 176.600 -0.114 0.000 1.159 78 E CA -0.038 56.323 56.400 -0.066 0.000 0.905 78 E CB 0.041 29.705 29.700 -0.059 0.000 1.059 78 E HN 0.207 nan 8.360 nan 0.000 0.400 79 R N 1.899 122.332 120.500 -0.112 0.000 2.712 79 R HA 0.412 4.749 4.340 -0.005 0.000 0.272 79 R C -0.844 175.405 176.300 -0.084 0.000 1.032 79 R CA -0.941 55.049 56.100 -0.183 0.000 0.874 79 R CB 0.643 30.850 30.300 -0.155 0.000 1.256 79 R HN 0.363 nan 8.270 nan 0.000 0.468 80 H N -0.168 118.849 119.070 -0.088 0.000 2.615 80 H HA 0.102 4.654 4.556 -0.006 0.000 0.363 80 H C 1.098 176.339 175.328 -0.144 0.000 1.148 80 H CA -0.674 55.307 56.048 -0.113 0.000 1.401 80 H CB 1.574 31.321 29.762 -0.025 0.000 1.461 80 H HN 0.268 nan 8.280 nan 0.000 0.588 81 V N 2.284 122.110 119.914 -0.148 0.000 2.324 81 V HA -0.234 3.884 4.120 -0.005 0.000 0.250 81 V C 2.269 178.373 176.094 0.017 0.000 1.060 81 V CA 2.359 64.550 62.300 -0.183 0.000 1.042 81 V CB -0.710 30.801 31.823 -0.520 0.000 0.650 81 V HN 1.070 nan 8.190 nan 0.000 0.450 82 G N -0.851 107.993 108.800 0.073 0.000 3.026 82 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.208 82 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.208 82 G C 0.170 175.136 174.900 0.110 0.000 1.169 82 G CA -0.089 45.081 45.100 0.117 0.000 0.788 82 G HN 0.439 nan 8.290 nan 0.000 0.533 83 D N 0.897 121.371 120.400 0.124 0.000 2.470 83 D HA 0.194 4.831 4.640 -0.005 0.000 0.226 83 D C 1.083 177.484 176.300 0.169 0.000 1.196 83 D CA 0.003 54.096 54.000 0.155 0.000 0.979 83 D CB 0.959 41.747 40.800 -0.021 0.000 1.059 83 D HN 0.145 nan 8.370 nan 0.000 0.515 84 L N 1.106 122.475 121.223 0.242 0.000 2.741 84 L HA 0.242 4.579 4.340 -0.005 0.000 0.237 84 L C 1.584 178.624 176.870 0.285 0.000 1.178 84 L CA -0.287 54.691 54.840 0.230 0.000 0.973 84 L CB -0.271 41.911 42.059 0.205 0.000 1.255 84 L HN 0.494 nan 8.230 nan 0.000 0.498 85 G N 0.912 109.879 108.800 0.278 0.000 2.514 85 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.265 85 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.265 85 G C -0.197 174.833 174.900 0.217 0.000 1.150 85 G CA -0.366 44.868 45.100 0.224 0.000 0.959 85 G HN 0.306 nan 8.290 nan 0.000 0.556 86 N N 0.103 118.894 118.700 0.151 0.000 2.240 86 N HA 0.609 5.346 4.740 -0.005 0.000 0.302 86 N C 0.028 175.550 175.510 0.019 0.000 1.106 86 N CA 0.258 53.370 53.050 0.103 0.000 0.778 86 N CB 2.309 40.837 38.487 0.070 0.000 1.431 86 N HN 1.242 nan 8.380 nan 0.000 0.479 87 V N -1.197 118.686 119.914 -0.051 0.000 2.834 87 V HA 0.726 4.843 4.120 -0.005 0.000 0.313 87 V C 0.081 176.160 176.094 -0.024 0.000 1.060 87 V CA -0.357 61.849 62.300 -0.157 0.000 0.989 87 V CB 1.572 33.157 31.823 -0.397 0.000 1.041 87 V HN 0.560 nan 8.190 nan 0.000 0.459 88 T N 3.071 117.605 114.554 -0.033 0.000 2.786 88 T HA 0.765 5.112 4.350 -0.005 0.000 0.283 88 T C -0.002 174.710 174.700 0.020 0.000 0.992 88 T CA 0.087 62.197 62.100 0.016 0.000 0.954 88 T CB 1.226 70.094 68.868 -0.002 0.000 0.934 88 T HN 1.320 nan 8.240 nan 0.000 0.440 89 A N 3.378 126.244 122.820 0.077 0.000 2.306 89 A HA 0.653 4.970 4.320 -0.005 0.000 0.314 89 A C 0.319 177.924 177.584 0.035 0.000 1.164 89 A CA -0.883 51.182 52.037 0.047 0.000 0.822 89 A CB 0.315 19.359 19.000 0.074 0.000 1.130 89 A HN 0.865 nan 8.150 nan 0.000 0.496 90 D N 1.087 121.495 120.400 0.013 0.000 2.414 90 D HA 0.084 4.721 4.640 -0.005 0.000 0.259 90 D C 1.087 177.395 176.300 0.015 0.000 1.269 90 D CA -0.127 53.879 54.000 0.010 0.000 1.028 90 D CB 0.361 41.162 40.800 0.001 0.000 1.093 90 D HN 0.560 nan 8.370 nan 0.000 0.545 91 K N -1.029 119.377 120.400 0.011 0.000 2.360 91 K HA -0.125 4.193 4.320 -0.005 0.000 0.201 91 K C 0.135 176.740 176.600 0.009 0.000 1.046 91 K CA 1.154 57.447 56.287 0.011 0.000 0.945 91 K CB -0.181 32.324 32.500 0.008 0.000 0.750 91 K HN 0.255 nan 8.250 nan 0.000 0.464 92 D N 0.548 120.951 120.400 0.004 0.000 2.339 92 D HA 0.061 4.698 4.640 -0.005 0.000 0.217 92 D C 0.760 177.058 176.300 -0.003 0.000 1.050 92 D CA 0.811 54.811 54.000 0.000 0.000 0.856 92 D CB 0.748 41.546 40.800 -0.003 0.000 0.922 92 D HN 0.531 nan 8.370 nan 0.000 0.518 93 G N 0.807 109.607 108.800 0.001 0.000 2.136 93 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.242 93 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.242 93 G C 0.204 175.087 174.900 -0.028 0.000 0.989 93 G CA 0.046 45.141 45.100 -0.007 0.000 0.682 93 G HN 0.272 nan 8.290 nan 0.000 0.522 94 V N 0.495 120.395 119.914 -0.023 0.000 2.398 94 V HA 0.789 4.906 4.120 -0.005 0.000 0.286 94 V C 0.520 176.592 176.094 -0.037 0.000 1.026 94 V CA -0.196 62.083 62.300 -0.034 0.000 0.868 94 V CB 1.690 33.497 31.823 -0.025 0.000 0.982 94 V HN 1.162 nan 8.190 nan 0.000 0.443 95 A N 3.635 126.419 122.820 -0.061 0.000 2.267 95 A HA 0.628 4.945 4.320 -0.005 0.000 0.315 95 A C -0.530 177.003 177.584 -0.085 0.000 1.297 95 A CA -0.615 51.377 52.037 -0.074 0.000 0.865 95 A CB 0.238 19.174 19.000 -0.108 0.000 1.165 95 A HN 0.738 nan 8.150 nan 0.000 0.513 96 D N 1.887 122.250 120.400 -0.062 0.000 2.277 96 D HA 0.405 5.042 4.640 -0.005 0.000 0.249 96 D C -0.357 175.901 176.300 -0.070 0.000 1.134 96 D CA 0.286 54.256 54.000 -0.049 0.000 0.863 96 D CB 1.766 42.554 40.800 -0.019 0.000 1.143 96 D HN 0.180 nan 8.370 nan 0.000 0.458 97 V N 1.677 121.546 119.914 -0.075 0.000 2.459 97 V HA 0.489 4.606 4.120 -0.005 0.000 0.295 97 V C 0.324 176.431 176.094 0.021 0.000 1.029 97 V CA -0.475 61.765 62.300 -0.101 0.000 0.874 97 V CB 1.761 33.449 31.823 -0.224 0.000 0.985 97 V HN 0.567 nan 8.190 nan 0.000 0.438 98 S N 5.574 121.292 115.700 0.030 0.000 2.708 98 S HA 0.453 4.920 4.470 -0.005 0.000 0.141 98 S C -0.647 173.989 174.600 0.060 0.000 1.349 98 S CA -0.555 57.694 58.200 0.082 0.000 1.206 98 S CB -0.192 63.033 63.200 0.042 0.000 1.603 98 S HN 0.676 nan 8.310 nan 0.000 0.415 99 I N -0.874 119.750 120.570 0.089 0.000 3.100 99 I HA 0.832 4.999 4.170 -0.005 0.000 0.312 99 I C -0.447 175.734 176.117 0.106 0.000 1.063 99 I CA -0.937 60.414 61.300 0.086 0.000 1.031 99 I CB 1.780 39.842 38.000 0.103 0.000 1.243 99 I HN 0.327 nan 8.210 nan 0.000 0.483 100 E N 0.822 121.079 120.200 0.095 0.000 2.292 100 E HA 0.442 4.790 4.350 -0.005 0.000 0.272 100 E C -1.993 174.670 176.600 0.105 0.000 0.881 100 E CA -0.534 55.926 56.400 0.100 0.000 0.754 100 E CB 2.211 31.950 29.700 0.066 0.000 1.201 100 E HN 0.763 nan 8.360 nan 0.000 0.425 101 D N 0.944 121.418 120.400 0.123 0.000 2.819 101 D HA 0.356 4.993 4.640 -0.005 0.000 0.232 101 D C -0.756 175.610 176.300 0.110 0.000 1.160 101 D CA -0.399 53.672 54.000 0.118 0.000 0.858 101 D CB 1.955 42.842 40.800 0.144 0.000 1.610 101 D HN 0.214 nan 8.370 nan 0.000 0.481 102 S N 1.080 116.833 115.700 0.090 0.000 2.578 102 S HA 0.132 4.599 4.470 -0.005 0.000 0.231 102 S C 1.026 175.678 174.600 0.088 0.000 0.994 102 S CA -0.268 57.981 58.200 0.082 0.000 0.956 102 S CB 0.688 63.925 63.200 0.062 0.000 0.870 102 S HN 0.374 nan 8.310 nan 0.000 0.494 103 V N 1.823 121.794 119.914 0.096 0.000 2.690 103 V HA 0.272 4.389 4.120 -0.005 0.000 0.240 103 V C 0.978 177.153 176.094 0.135 0.000 1.078 103 V CA 0.180 62.541 62.300 0.102 0.000 1.102 103 V CB -0.208 31.652 31.823 0.062 0.000 0.800 103 V HN 0.557 nan 8.190 nan 0.000 0.479 104 I N -0.753 119.897 120.570 0.134 0.000 2.938 104 I HA 0.463 4.630 4.170 -0.005 0.000 0.285 104 I C 0.122 176.332 176.117 0.155 0.000 1.182 104 I CA 0.611 62.007 61.300 0.159 0.000 1.388 104 I CB 0.742 38.838 38.000 0.160 0.000 1.390 104 I HN 0.153 nan 8.210 nan 0.000 0.600 105 S N 2.958 118.745 115.700 0.145 0.000 2.579 105 S HA 0.538 5.005 4.470 -0.005 0.000 0.272 105 S C 0.018 174.651 174.600 0.055 0.000 1.141 105 S CA -0.901 57.364 58.200 0.108 0.000 0.843 105 S CB 1.666 64.933 63.200 0.112 0.000 1.122 105 S HN 0.716 nan 8.310 nan 0.000 0.468 106 L N 2.260 123.505 121.223 0.036 0.000 2.607 106 L HA 0.325 4.662 4.340 -0.005 0.000 0.228 106 L C 0.544 177.412 176.870 -0.003 0.000 1.123 106 L CA 0.020 54.854 54.840 -0.010 0.000 0.890 106 L CB 0.083 42.146 42.059 0.006 0.000 1.103 106 L HN 0.676 nan 8.230 nan 0.000 0.468 107 S N -1.532 114.180 115.700 0.020 0.000 2.651 107 S HA 0.847 5.314 4.470 -0.005 0.000 0.279 107 S C -0.014 174.600 174.600 0.024 0.000 1.148 107 S CA -0.152 58.057 58.200 0.015 0.000 0.837 107 S CB 2.378 65.587 63.200 0.014 0.000 1.138 107 S HN 0.286 nan 8.310 nan 0.000 0.478 108 G N 1.269 110.077 108.800 0.013 0.000 2.693 108 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.226 108 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.226 108 G C -0.071 174.847 174.900 0.029 0.000 1.354 108 G CA 0.361 45.464 45.100 0.004 0.000 0.873 108 G HN 0.746 nan 8.290 nan 0.000 0.562 109 D N -0.242 120.159 120.400 0.001 0.000 2.182 109 D HA -0.054 4.584 4.640 -0.005 0.000 0.201 109 D C 1.696 178.166 176.300 0.283 0.000 0.986 109 D CA 1.658 55.700 54.000 0.070 0.000 0.847 109 D CB -0.196 40.589 40.800 -0.024 0.000 0.942 109 D HN 0.646 nan 8.370 nan 0.000 0.467 110 H N -0.460 118.691 119.070 0.135 0.000 2.537 110 H HA 0.470 5.021 4.556 -0.009 0.000 0.295 110 H C 0.303 175.767 175.328 0.227 0.000 1.054 110 H CA -0.768 55.426 56.048 0.244 0.000 1.156 110 H CB 0.416 30.256 29.762 0.130 0.000 1.468 110 H HN -0.024 nan 8.280 nan 0.000 0.551 111 A N 1.715 124.657 122.820 0.203 0.000 2.520 111 A HA 0.091 4.408 4.320 -0.005 0.000 0.245 111 A C 1.298 178.824 177.584 -0.097 0.000 1.072 111 A CA -0.194 51.869 52.037 0.044 0.000 0.761 111 A CB -0.335 18.663 19.000 -0.003 0.000 1.004 111 A HN 0.678 nan 8.150 nan 0.000 0.499 112 I N 0.909 121.383 120.570 -0.159 0.000 3.883 112 I HA 0.247 4.415 4.170 -0.005 0.000 0.326 112 I C -0.232 175.690 176.117 -0.326 0.000 1.283 112 I CA -0.471 60.639 61.300 -0.317 0.000 1.161 112 I CB -0.119 37.712 38.000 -0.282 0.000 1.012 112 I HN 0.281 nan 8.210 nan 0.000 0.421 113 I N 3.768 124.192 120.570 -0.244 0.000 2.683 113 I HA 0.102 4.269 4.170 -0.005 0.000 0.286 113 I C 1.559 177.570 176.117 -0.177 0.000 1.175 113 I CA 1.327 62.505 61.300 -0.202 0.000 1.429 113 I CB -0.288 37.634 38.000 -0.130 0.000 1.371 113 I HN 0.613 nan 8.210 nan 0.000 0.569 114 G N 6.157 114.865 108.800 -0.154 0.000 2.179 114 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.260 114 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.260 114 G C 0.613 175.437 174.900 -0.126 0.000 0.977 114 G CA -0.119 44.913 45.100 -0.113 0.000 0.641 114 G HN 0.595 nan 8.290 nan 0.000 0.533 115 R N -0.553 119.829 120.500 -0.198 0.000 2.719 115 R HA 0.713 5.050 4.340 -0.005 0.000 0.233 115 R C -0.493 175.724 176.300 -0.138 0.000 1.257 115 R CA -0.277 55.697 56.100 -0.209 0.000 1.109 115 R CB 0.621 30.684 30.300 -0.396 0.000 1.447 115 R HN 0.122 nan 8.270 nan 0.000 0.537 116 T N 1.460 115.961 114.554 -0.088 0.000 2.807 116 T HA 0.313 4.660 4.350 -0.005 0.000 0.279 116 T C -0.997 173.689 174.700 -0.024 0.000 0.993 116 T CA -0.621 61.453 62.100 -0.042 0.000 0.970 116 T CB 1.303 70.163 68.868 -0.012 0.000 0.950 116 T HN 0.146 nan 8.240 nan 0.000 0.441 117 L N 4.877 126.081 121.223 -0.032 0.000 2.292 117 L HA 0.707 5.044 4.340 -0.005 0.000 0.284 117 L C -0.960 175.873 176.870 -0.061 0.000 1.065 117 L CA -0.145 54.670 54.840 -0.042 0.000 0.806 117 L CB 0.862 42.928 42.059 0.012 0.000 1.175 117 L HN 0.439 nan 8.230 nan 0.000 0.431 118 V N 5.464 125.331 119.914 -0.077 0.000 2.656 118 V HA 0.535 4.652 4.120 -0.005 0.000 0.307 118 V C -0.677 175.372 176.094 -0.075 0.000 1.051 118 V CA -0.815 61.394 62.300 -0.152 0.000 0.893 118 V CB 1.982 33.581 31.823 -0.374 0.000 0.999 118 V HN 0.548 nan 8.190 nan 0.000 0.426 119 V N 4.331 124.205 119.914 -0.066 0.000 2.513 119 V HA 0.602 4.719 4.120 -0.005 0.000 0.299 119 V C -0.537 175.512 176.094 -0.075 0.000 1.035 119 V CA -0.211 62.130 62.300 0.067 0.000 0.889 119 V CB 1.523 33.419 31.823 0.122 0.000 0.988 119 V HN 0.921 nan 8.190 nan 0.000 0.440 120 H N 3.448 122.593 119.070 0.124 0.000 2.595 120 H HA 0.328 4.881 4.556 -0.004 0.000 0.346 120 H C 0.605 176.075 175.328 0.236 0.000 1.181 120 H CA -0.098 56.041 56.048 0.153 0.000 1.242 120 H CB 2.120 31.986 29.762 0.174 0.000 1.652 120 H HN 0.832 nan 8.280 nan 0.000 0.548 121 E N 1.243 121.639 120.200 0.327 0.000 2.077 121 E HA -0.104 4.243 4.350 -0.005 0.000 0.193 121 E C -0.331 176.423 176.600 0.257 0.000 0.989 121 E CA 1.224 57.787 56.400 0.270 0.000 0.800 121 E CB 0.378 30.183 29.700 0.176 0.000 0.746 121 E HN 0.427 nan 8.360 nan 0.000 0.452 122 K N -0.672 119.833 120.400 0.174 0.000 2.346 122 K HA 0.558 4.875 4.320 -0.005 0.000 0.238 122 K C -0.854 175.744 176.600 -0.004 0.000 1.039 122 K CA -0.615 55.687 56.287 0.025 0.000 0.861 122 K CB 1.652 34.175 32.500 0.039 0.000 1.278 122 K HN 0.036 nan 8.250 nan 0.000 0.460 123 A N 1.174 123.956 122.820 -0.063 0.000 2.462 123 A HA 0.021 4.338 4.320 -0.005 0.000 0.243 123 A C -0.324 177.289 177.584 0.049 0.000 1.076 123 A CA 0.037 52.059 52.037 -0.025 0.000 0.773 123 A CB 0.021 18.997 19.000 -0.039 0.000 1.010 123 A HN 0.661 nan 8.150 nan 0.000 0.493 124 D N 1.329 121.789 120.400 0.101 0.000 2.343 124 D HA 0.130 4.768 4.640 -0.005 0.000 0.255 124 D C 0.401 176.784 176.300 0.139 0.000 1.187 124 D CA -0.110 53.997 54.000 0.178 0.000 0.875 124 D CB 0.950 41.943 40.800 0.321 0.000 1.136 124 D HN 0.536 nan 8.370 nan 0.000 0.469 125 D N 3.749 124.222 120.400 0.122 0.000 2.349 125 D HA -0.058 4.579 4.640 -0.005 0.000 0.224 125 D C 1.170 177.525 176.300 0.092 0.000 1.029 125 D CA -0.088 53.962 54.000 0.083 0.000 0.879 125 D CB -0.519 40.313 40.800 0.052 0.000 0.906 125 D HN 0.557 nan 8.370 nan 0.000 0.528 126 L N -1.300 120.016 121.223 0.155 0.000 4.040 126 L HA -0.222 4.115 4.340 -0.005 0.000 0.410 126 L C 1.321 178.175 176.870 -0.026 0.000 1.187 126 L CA 0.164 55.028 54.840 0.039 0.000 0.956 126 L CB -2.197 39.864 42.059 0.004 0.000 2.022 126 L HN 0.418 nan 8.230 nan 0.000 0.897 127 G N -1.005 107.858 108.800 0.105 0.000 2.162 127 G HA2 -0.327 3.631 3.960 -0.005 0.000 0.260 127 G HA3 -0.327 3.631 3.960 -0.005 0.000 0.260 127 G C 0.399 175.310 174.900 0.018 0.000 0.976 127 G CA 0.693 45.828 45.100 0.057 0.000 0.655 127 G HN 0.313 nan 8.290 nan 0.000 0.533 128 K N 0.341 120.754 120.400 0.021 0.000 2.593 128 K HA 0.467 4.784 4.320 -0.005 0.000 0.208 128 K C 1.859 178.467 176.600 0.013 0.000 1.051 128 K CA 0.574 56.867 56.287 0.009 0.000 1.111 128 K CB 0.212 32.714 32.500 0.003 0.000 0.849 128 K HN 0.306 nan 8.250 nan 0.000 0.479 129 G N -0.586 108.225 108.800 0.018 0.000 2.777 129 G HA2 0.180 4.137 3.960 -0.005 0.000 0.211 129 G HA3 0.180 4.137 3.960 -0.005 0.000 0.211 129 G C 0.895 175.799 174.900 0.007 0.000 1.149 129 G CA 0.185 45.293 45.100 0.014 0.000 0.785 129 G HN 0.381 nan 8.290 nan 0.000 0.536 130 G N 0.097 108.900 108.800 0.005 0.000 2.160 130 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.244 130 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.244 130 G C -0.021 174.879 174.900 -0.000 0.000 1.022 130 G CA 0.473 45.574 45.100 0.001 0.000 0.741 130 G HN 1.123 nan 8.290 nan 0.000 0.508 131 N N -1.812 116.888 118.700 -0.001 0.000 2.647 131 N HA 0.515 5.253 4.740 -0.005 0.000 0.266 131 N C 0.606 176.112 175.510 -0.007 0.000 1.373 131 N CA -0.461 52.587 53.050 -0.004 0.000 0.807 131 N CB 0.497 38.982 38.487 -0.004 0.000 1.513 131 N HN 0.036 nan 8.380 nan 0.000 0.505 132 E N -0.501 119.694 120.200 -0.009 0.000 2.085 132 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 132 E C 0.610 177.197 176.600 -0.021 0.000 0.994 132 E CA 1.468 57.860 56.400 -0.012 0.000 0.801 132 E CB 0.022 29.715 29.700 -0.011 0.000 0.743 132 E HN 0.701 nan 8.360 nan 0.000 0.453 133 E N 0.521 120.706 120.200 -0.025 0.000 2.204 133 E HA -0.136 4.211 4.350 -0.005 0.000 0.194 133 E C 1.950 178.514 176.600 -0.061 0.000 0.989 133 E CA 0.902 57.275 56.400 -0.045 0.000 0.824 133 E CB -0.200 29.477 29.700 -0.037 0.000 0.756 133 E HN 0.053 nan 8.360 nan 0.000 0.477 134 S N -0.879 114.802 115.700 -0.030 0.000 2.370 134 S HA -0.162 4.305 4.470 -0.005 0.000 0.226 134 S C 1.809 176.420 174.600 0.019 0.000 1.033 134 S CA 1.975 60.171 58.200 -0.007 0.000 1.011 134 S CB -0.579 62.630 63.200 0.014 0.000 0.852 134 S HN 0.570 nan 8.310 nan 0.000 0.457 135 T N -1.695 112.862 114.554 0.006 0.000 3.169 135 T HA 0.315 4.663 4.350 -0.005 0.000 0.250 135 T C 1.122 175.830 174.700 0.013 0.000 1.111 135 T CA -0.023 62.092 62.100 0.024 0.000 1.010 135 T CB 0.055 68.927 68.868 0.006 0.000 0.984 135 T HN 0.413 nan 8.240 nan 0.000 0.537 136 K N 1.036 121.396 120.400 -0.067 0.000 2.312 136 K HA 0.134 4.451 4.320 -0.005 0.000 0.206 136 K C 2.037 178.414 176.600 -0.371 0.000 1.121 136 K CA 1.001 57.217 56.287 -0.118 0.000 0.923 136 K CB 0.437 32.868 32.500 -0.114 0.000 1.162 136 K HN 0.417 nan 8.250 nan 0.000 0.478 137 T N -3.517 110.732 114.554 -0.507 0.000 3.041 137 T HA 0.238 4.585 4.350 -0.005 0.000 0.276 137 T C 1.232 175.462 174.700 -0.784 0.000 0.948 137 T CA 0.384 62.017 62.100 -0.777 0.000 0.885 137 T CB 1.060 69.695 68.868 -0.388 0.000 1.175 137 T HN 0.313 nan 8.240 nan 0.000 0.529 138 G N 2.698 111.150 108.800 -0.579 0.000 2.155 138 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.257 138 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.257 138 G C 0.434 175.302 174.900 -0.053 0.000 0.983 138 G CA 0.158 45.160 45.100 -0.163 0.000 0.676 138 G HN 0.668 nan 8.290 nan 0.000 0.528 139 N N -2.149 116.497 118.700 -0.089 0.000 2.725 139 N HA -0.275 4.462 4.740 -0.005 0.000 0.249 139 N C 1.438 176.948 175.510 -0.000 0.000 1.103 139 N CA 1.524 54.555 53.050 -0.031 0.000 0.707 139 N CB -1.353 37.129 38.487 -0.008 0.000 1.043 139 N HN 1.554 nan 8.380 nan 0.000 0.553 140 A N -0.163 122.646 122.820 -0.017 0.000 2.206 140 A HA 0.422 4.739 4.320 -0.005 0.000 0.211 140 A C 1.570 179.218 177.584 0.106 0.000 1.158 140 A CA 1.793 53.842 52.037 0.020 0.000 0.761 140 A CB -0.153 18.813 19.000 -0.056 0.000 0.801 140 A HN 1.207 nan 8.150 nan 0.000 0.473 141 G N -0.562 108.302 108.800 0.108 0.000 2.542 141 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.235 141 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.235 141 G C 0.344 175.412 174.900 0.280 0.000 1.286 141 G CA 0.250 45.446 45.100 0.159 0.000 0.904 141 G HN 1.689 nan 8.290 nan 0.000 0.577 142 S N -0.266 115.558 115.700 0.208 0.000 2.596 142 S HA 0.575 5.042 4.470 -0.005 0.000 0.260 142 S C 0.433 175.128 174.600 0.157 0.000 1.336 142 S CA 0.334 58.635 58.200 0.169 0.000 0.993 142 S CB 0.937 64.193 63.200 0.094 0.000 0.923 142 S HN 0.824 nan 8.310 nan 0.000 0.567 143 R N 1.172 121.681 120.500 0.016 0.000 2.207 143 R HA 0.374 4.711 4.340 -0.005 0.000 0.334 143 R C 0.452 176.688 176.300 -0.107 0.000 1.013 143 R CA -0.362 55.630 56.100 -0.180 0.000 0.858 143 R CB 0.536 30.697 30.300 -0.232 0.000 1.094 143 R HN 0.630 nan 8.270 nan 0.000 0.457 144 L N 1.383 122.544 121.223 -0.103 0.000 2.162 144 L HA 0.232 4.569 4.340 -0.005 0.000 0.205 144 L C 0.770 177.598 176.870 -0.071 0.000 1.086 144 L CA 0.537 55.342 54.840 -0.058 0.000 0.778 144 L CB 0.111 42.145 42.059 -0.042 0.000 0.928 144 L HN 0.642 nan 8.230 nan 0.000 0.446 145 A N -0.977 121.786 122.820 -0.095 0.000 2.604 145 A HA 0.603 4.920 4.320 -0.005 0.000 0.295 145 A C -1.115 176.415 177.584 -0.091 0.000 1.067 145 A CA -0.620 51.371 52.037 -0.076 0.000 0.683 145 A CB 1.184 20.152 19.000 -0.054 0.000 1.281 145 A HN 0.236 nan 8.150 nan 0.000 0.407 146 c N -0.813 117.743 118.600 -0.073 0.000 3.318 146 c HA 1.064 5.631 4.570 -0.005 0.000 0.322 146 c C 0.082 174.148 174.090 -0.041 0.000 1.398 146 c CA -0.158 56.127 56.329 -0.073 0.000 1.339 146 c CB 1.233 43.675 42.510 -0.113 0.000 1.668 146 c HN 2.441 nan 8.230 nan 0.000 0.462 147 G N 0.037 108.819 108.800 -0.031 0.000 2.755 147 G HA2 0.585 4.542 3.960 -0.005 0.000 0.297 147 G HA3 0.585 4.542 3.960 -0.005 0.000 0.297 147 G C -1.432 173.455 174.900 -0.021 0.000 1.441 147 G CA -0.458 44.630 45.100 -0.018 0.000 0.964 147 G HN 1.231 nan 8.290 nan 0.000 0.540 148 V N 1.995 121.894 119.914 -0.026 0.000 2.637 148 V HA 0.184 4.301 4.120 -0.005 0.000 0.296 148 V C 0.706 176.770 176.094 -0.050 0.000 1.046 148 V CA -0.015 62.261 62.300 -0.041 0.000 1.066 148 V CB 1.083 32.885 31.823 -0.035 0.000 0.968 148 V HN 0.539 nan 8.190 nan 0.000 0.483 149 I N 4.545 125.056 120.570 -0.099 0.000 2.363 149 I HA 0.419 4.586 4.170 -0.005 0.000 0.292 149 I C 0.949 176.988 176.117 -0.129 0.000 1.075 149 I CA 0.543 61.753 61.300 -0.149 0.000 1.333 149 I CB 0.546 38.339 38.000 -0.344 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.502 150 G N 6.445 115.200 108.800 -0.076 0.000 2.454 150 G HA2 0.677 4.634 3.960 -0.005 0.000 0.329 150 G HA3 0.677 4.634 3.960 -0.005 0.000 0.329 150 G C -0.433 174.441 174.900 -0.043 0.000 1.177 150 G CA -0.831 44.236 45.100 -0.055 0.000 0.951 150 G HN 0.460 nan 8.290 nan 0.000 0.485 151 I N 1.178 121.727 120.570 -0.034 0.000 2.618 151 I HA 0.335 4.502 4.170 -0.005 0.000 0.284 151 I C 0.886 177.003 176.117 -0.002 0.000 1.146 151 I CA 0.252 61.542 61.300 -0.017 0.000 1.425 151 I CB 0.990 38.982 38.000 -0.014 0.000 1.383 151 I HN 0.497 nan 8.210 nan 0.000 0.562 152 A N 6.364 129.191 122.820 0.013 0.000 2.386 152 A HA 0.514 4.832 4.320 -0.005 0.000 0.308 152 A C -0.431 177.171 177.584 0.030 0.000 1.128 152 A CA -0.602 51.446 52.037 0.019 0.000 0.789 152 A CB 1.485 20.497 19.000 0.022 0.000 1.325 152 A HN 0.713 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481