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 1kd2_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 2 H N 5.033 124.077 119.070 -0.043 0.000 3.232 2 H HA 0.496 5.050 4.556 -0.003 0.000 0.254 2 H C -1.580 173.720 175.328 -0.048 0.000 1.213 2 H CA 0.158 56.182 56.048 -0.040 0.000 1.503 2 H CB 0.240 29.984 29.762 -0.030 0.000 1.563 2 H HN 0.483 nan 8.280 nan 0.000 0.490 3 L N 5.241 126.255 121.223 -0.349 0.000 2.381 3 L HA 0.180 4.517 4.340 -0.004 0.000 0.274 3 L C 0.719 177.426 176.870 -0.272 0.000 0.988 3 L CA -0.976 53.636 54.840 -0.380 0.000 0.824 3 L CB 2.208 44.123 42.059 -0.239 0.000 1.263 3 L HN 0.612 nan 8.230 nan 0.000 0.410 4 T N -1.057 113.335 114.554 -0.270 0.000 2.860 4 T HA 0.189 4.537 4.350 -0.004 0.000 0.299 4 T C -1.447 173.191 174.700 -0.105 0.000 1.045 4 T CA -1.298 60.723 62.100 -0.132 0.000 1.071 4 T CB 0.996 69.809 68.868 -0.091 0.000 0.985 4 T HN 0.500 nan 8.240 nan 0.000 0.537 5 P HA -0.078 nan 4.420 nan 0.000 0.231 5 P C 0.884 178.148 177.300 -0.059 0.000 1.158 5 P CA 0.845 63.909 63.100 -0.060 0.000 0.763 5 P CB 0.176 31.851 31.700 -0.041 0.000 0.805 6 E N 0.375 120.538 120.200 -0.061 0.000 2.276 6 E HA -0.026 4.322 4.350 -0.004 0.000 0.193 6 E C 1.622 178.178 176.600 -0.073 0.000 0.983 6 E CA 0.482 56.849 56.400 -0.055 0.000 0.861 6 E CB -0.382 29.292 29.700 -0.043 0.000 0.817 6 E HN 0.387 nan 8.360 nan 0.000 0.485 7 E N 1.471 121.611 120.200 -0.100 0.000 2.170 7 E HA -0.023 4.325 4.350 -0.004 0.000 0.191 7 E C 1.934 178.446 176.600 -0.147 0.000 0.981 7 E CA 0.529 56.850 56.400 -0.131 0.000 0.830 7 E CB 0.131 29.729 29.700 -0.170 0.000 0.775 7 E HN 0.185 nan 8.360 nan 0.000 0.470 8 K N 0.766 121.087 120.400 -0.132 0.000 2.103 8 K HA -0.068 4.249 4.320 -0.004 0.000 0.204 8 K C 2.494 179.038 176.600 -0.094 0.000 1.052 8 K CA 1.344 57.554 56.287 -0.129 0.000 0.945 8 K CB -0.091 32.342 32.500 -0.113 0.000 0.722 8 K HN 0.044 nan 8.250 nan 0.000 0.443 9 S N 1.678 117.336 115.700 -0.070 0.000 2.348 9 S HA -0.152 4.316 4.470 -0.004 0.000 0.221 9 S C 2.422 177.001 174.600 -0.034 0.000 1.033 9 S CA 1.021 59.194 58.200 -0.044 0.000 1.010 9 S CB -0.482 62.697 63.200 -0.035 0.000 0.891 9 S HN 0.290 nan 8.310 nan 0.000 0.442 10 A N 1.793 124.586 122.820 -0.045 0.000 1.892 10 A HA -0.025 4.293 4.320 -0.004 0.000 0.218 10 A C 2.486 180.071 177.584 0.002 0.000 1.188 10 A CA 2.038 54.060 52.037 -0.025 0.000 0.631 10 A CB -1.399 17.576 19.000 -0.043 0.000 0.822 10 A HN 0.481 nan 8.150 nan 0.000 0.447 11 V N -0.158 119.697 119.914 -0.098 0.000 2.233 11 V HA -0.264 3.854 4.120 -0.004 0.000 0.247 11 V C 2.801 178.941 176.094 0.076 0.000 1.050 11 V CA 2.613 64.809 62.300 -0.174 0.000 1.010 11 V CB -1.444 30.118 31.823 -0.436 0.000 0.637 11 V HN 0.659 nan 8.190 nan 0.000 0.444 12 T N 0.514 115.082 114.554 0.024 0.000 2.720 12 T HA -0.191 4.156 4.350 -0.004 0.000 0.268 12 T C 2.055 176.842 174.700 0.146 0.000 1.037 12 T CA 1.607 63.766 62.100 0.099 0.000 1.144 12 T CB -0.567 68.315 68.868 0.025 0.000 0.864 12 T HN 0.566 nan 8.240 nan 0.000 0.444 13 A N 1.182 124.050 122.820 0.080 0.000 1.883 13 A HA -0.031 4.286 4.320 -0.004 0.000 0.217 13 A C 2.305 179.919 177.584 0.050 0.000 1.186 13 A CA 1.585 53.655 52.037 0.055 0.000 0.624 13 A CB -0.845 18.167 19.000 0.021 0.000 0.822 13 A HN 0.490 nan 8.150 nan 0.000 0.444 14 L N -1.933 119.333 121.223 0.072 0.000 2.179 14 L HA -0.022 4.315 4.340 -0.004 0.000 0.208 14 L C 2.301 179.177 176.870 0.011 0.000 1.096 14 L CA 0.901 55.696 54.840 -0.075 0.000 0.779 14 L CB -0.230 41.782 42.059 -0.080 0.000 0.922 14 L HN 0.706 nan 8.230 nan 0.000 0.443 15 W N 0.640 121.992 121.300 0.086 0.000 2.402 15 W HA -0.108 4.550 4.660 -0.003 0.000 0.286 15 W C 1.838 178.410 176.519 0.088 0.000 1.221 15 W CA 1.196 58.627 57.345 0.142 0.000 1.257 15 W CB -0.185 29.391 29.460 0.193 0.000 1.120 15 W HN 0.372 nan 8.180 nan 0.000 0.551 16 G N 0.660 109.547 108.800 0.144 0.000 2.501 16 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.220 16 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.220 16 G C 1.439 176.330 174.900 -0.014 0.000 1.114 16 G CA 0.569 45.705 45.100 0.059 0.000 0.757 16 G HN 0.258 nan 8.290 nan 0.000 0.559 17 K N -0.261 120.121 120.400 -0.031 0.000 2.374 17 K HA 0.230 4.548 4.320 -0.004 0.000 0.196 17 K C -0.008 176.614 176.600 0.036 0.000 1.023 17 K CA -0.269 56.044 56.287 0.043 0.000 1.103 17 K CB 1.157 33.728 32.500 0.118 0.000 0.848 17 K HN 0.116 nan 8.250 nan 0.000 0.528 18 V N 2.761 122.554 119.914 -0.201 0.000 2.498 18 V HA 0.038 4.155 4.120 -0.004 0.000 0.279 18 V C 0.135 176.006 176.094 -0.371 0.000 1.048 18 V CA -0.772 61.276 62.300 -0.420 0.000 0.967 18 V CB 1.093 32.326 31.823 -0.983 0.000 0.988 18 V HN 0.217 nan 8.190 nan 0.000 0.473 19 N N 4.663 123.185 118.700 -0.296 0.000 2.521 19 N HA 0.132 4.869 4.740 -0.004 0.000 0.236 19 N C 0.795 176.189 175.510 -0.193 0.000 1.067 19 N CA -0.009 52.934 53.050 -0.177 0.000 0.939 19 N CB 1.434 39.863 38.487 -0.096 0.000 1.201 19 N HN 0.379 nan 8.380 nan 0.000 0.511 20 V N 2.927 122.742 119.914 -0.165 0.000 2.278 20 V HA -0.290 3.828 4.120 -0.004 0.000 0.251 20 V C 1.467 177.543 176.094 -0.030 0.000 1.062 20 V CA 1.981 64.236 62.300 -0.075 0.000 1.038 20 V CB -0.269 31.584 31.823 0.049 0.000 0.646 20 V HN 0.611 nan 8.190 nan 0.000 0.447 21 D N -0.698 119.688 120.400 -0.023 0.000 2.117 21 D HA -0.191 4.447 4.640 -0.004 0.000 0.197 21 D C 2.130 178.412 176.300 -0.029 0.000 0.987 21 D CA 1.560 55.551 54.000 -0.013 0.000 0.829 21 D CB -0.156 40.638 40.800 -0.010 0.000 0.961 21 D HN 0.631 nan 8.370 nan 0.000 0.460 22 E N 0.465 120.637 120.200 -0.046 0.000 2.028 22 E HA -0.111 4.236 4.350 -0.004 0.000 0.191 22 E C 2.127 178.691 176.600 -0.061 0.000 0.988 22 E CA 0.604 56.975 56.400 -0.048 0.000 0.799 22 E CB 0.196 29.869 29.700 -0.046 0.000 0.755 22 E HN -0.046 nan 8.360 nan 0.000 0.447 23 V N 0.539 120.392 119.914 -0.101 0.000 2.515 23 V HA -0.153 3.965 4.120 -0.004 0.000 0.250 23 V C 2.242 178.292 176.094 -0.074 0.000 1.058 23 V CA 1.758 63.985 62.300 -0.123 0.000 1.064 23 V CB -0.626 31.060 31.823 -0.228 0.000 0.675 23 V HN 0.493 nan 8.190 nan 0.000 0.461 24 G N 0.251 109.024 108.800 -0.045 0.000 2.414 24 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.215 24 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.215 24 G C 1.624 176.507 174.900 -0.027 0.000 1.188 24 G CA 0.802 45.888 45.100 -0.023 0.000 0.783 24 G HN 0.570 nan 8.290 nan 0.000 0.537 25 G N -0.167 108.619 108.800 -0.025 0.000 2.509 25 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.218 25 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.218 25 G C 1.604 176.485 174.900 -0.032 0.000 1.124 25 G CA 0.925 46.012 45.100 -0.022 0.000 0.776 25 G HN 0.369 nan 8.290 nan 0.000 0.547 26 E N 0.561 120.737 120.200 -0.040 0.000 2.060 26 E HA 0.063 4.411 4.350 -0.004 0.000 0.189 26 E C 2.923 179.492 176.600 -0.052 0.000 0.974 26 E CA 0.833 57.205 56.400 -0.046 0.000 0.808 26 E CB -0.160 29.512 29.700 -0.046 0.000 0.768 26 E HN 0.294 nan 8.360 nan 0.000 0.453 27 A N 1.122 123.910 122.820 -0.054 0.000 1.898 27 A HA -0.148 4.169 4.320 -0.004 0.000 0.216 27 A C 2.216 179.779 177.584 -0.034 0.000 1.181 27 A CA 1.061 53.067 52.037 -0.051 0.000 0.620 27 A CB -0.586 18.374 19.000 -0.066 0.000 0.819 27 A HN 0.246 nan 8.150 nan 0.000 0.442 28 L N 0.007 121.212 121.223 -0.030 0.000 2.093 28 L HA 0.007 4.345 4.340 -0.004 0.000 0.208 28 L C 2.426 179.268 176.870 -0.047 0.000 1.085 28 L CA 2.041 56.866 54.840 -0.026 0.000 0.755 28 L CB -0.902 41.147 42.059 -0.017 0.000 0.904 28 L HN 0.326 nan 8.230 nan 0.000 0.435 29 G N -0.886 107.885 108.800 -0.047 0.000 2.421 29 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 29 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 29 G C 1.721 176.582 174.900 -0.064 0.000 1.171 29 G CA 0.682 45.750 45.100 -0.054 0.000 0.775 29 G HN 0.368 nan 8.290 nan 0.000 0.543 30 R N -0.433 120.026 120.500 -0.068 0.000 2.120 30 R HA 0.025 4.362 4.340 -0.004 0.000 0.234 30 R C 2.460 178.706 176.300 -0.090 0.000 1.123 30 R CA 0.947 56.992 56.100 -0.092 0.000 0.975 30 R CB -0.476 29.767 30.300 -0.095 0.000 0.866 30 R HN 0.379 nan 8.270 nan 0.000 0.446 31 L N 0.771 121.978 121.223 -0.027 0.000 2.017 31 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 31 L C 1.810 178.670 176.870 -0.016 0.000 1.073 31 L CA 1.698 56.568 54.840 0.050 0.000 0.745 31 L CB -0.331 41.773 42.059 0.075 0.000 0.894 31 L HN 0.045 nan 8.230 nan 0.000 0.432 32 L N -1.316 119.883 121.223 -0.040 0.000 2.201 32 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 32 L C 2.294 179.109 176.870 -0.093 0.000 1.105 32 L CA 1.122 55.934 54.840 -0.046 0.000 0.775 32 L CB -0.696 41.338 42.059 -0.041 0.000 0.913 32 L HN 0.124 nan 8.230 nan 0.000 0.440 33 V N -2.106 117.735 119.914 -0.122 0.000 2.500 33 V HA -0.100 4.017 4.120 -0.004 0.000 0.243 33 V C 2.168 178.120 176.094 -0.236 0.000 1.039 33 V CA 0.947 63.161 62.300 -0.142 0.000 1.053 33 V CB 0.198 31.950 31.823 -0.120 0.000 0.695 33 V HN 0.178 nan 8.190 nan 0.000 0.463 34 V N -1.477 118.216 119.914 -0.369 0.000 2.535 34 V HA -0.048 4.070 4.120 -0.004 0.000 0.246 34 V C 0.693 176.199 176.094 -0.979 0.000 1.045 34 V CA 1.139 63.043 62.300 -0.661 0.000 1.058 34 V CB -0.478 30.845 31.823 -0.833 0.000 0.689 34 V HN 0.594 nan 8.190 nan 0.000 0.461 35 Y N 0.733 120.766 120.300 -0.445 0.000 2.837 35 Y HA 0.390 4.938 4.550 -0.004 0.000 0.356 35 Y C -1.621 173.749 175.900 -0.883 0.000 1.035 35 Y CA -3.054 54.416 58.100 -1.051 0.000 1.165 35 Y CB 0.334 38.126 38.460 -1.114 0.000 1.147 35 Y HN 0.126 nan 8.280 nan 0.000 0.628 36 P HA -0.196 nan 4.420 nan 0.000 0.222 36 P C 0.918 178.228 177.300 0.015 0.000 1.142 36 P CA 1.519 64.550 63.100 -0.116 0.000 0.788 36 P CB -0.046 31.655 31.700 0.002 0.000 0.767 37 W N 0.906 122.266 121.300 0.100 0.000 2.519 37 W HA -0.032 4.625 4.660 -0.004 0.000 0.266 37 W C 1.662 178.220 176.519 0.065 0.000 1.253 37 W CA 1.380 58.757 57.345 0.053 0.000 1.274 37 W CB -2.366 27.119 29.460 0.041 0.000 1.114 37 W HN -0.085 nan 8.180 nan 0.000 0.596 38 T N -1.482 113.044 114.554 -0.046 0.000 3.007 38 T HA -0.181 4.167 4.350 -0.004 0.000 0.270 38 T C 1.489 176.373 174.700 0.307 0.000 1.107 38 T CA 1.446 63.660 62.100 0.189 0.000 1.118 38 T CB -0.551 68.395 68.868 0.130 0.000 0.889 38 T HN 0.449 nan 8.240 nan 0.000 0.506 39 Q N 1.137 121.045 119.800 0.179 0.000 2.364 39 Q HA -0.068 4.270 4.340 -0.004 0.000 0.207 39 Q C 2.464 178.498 176.000 0.056 0.000 0.970 39 Q CA 0.917 56.849 55.803 0.215 0.000 0.888 39 Q CB -0.342 28.470 28.738 0.124 0.000 0.951 39 Q HN 0.763 nan 8.270 nan 0.000 0.469 40 R N -0.024 120.392 120.500 -0.140 0.000 2.261 40 R HA -0.152 4.186 4.340 -0.004 0.000 0.236 40 R C 0.783 176.744 176.300 -0.565 0.000 1.141 40 R CA 1.395 57.269 56.100 -0.378 0.000 1.001 40 R CB -0.346 29.639 30.300 -0.525 0.000 0.866 40 R HN 0.231 nan 8.270 nan 0.000 0.468 41 F N -0.673 119.088 119.950 -0.314 0.000 2.721 41 F HA 0.288 4.813 4.527 -0.004 0.000 0.301 41 F C 0.349 175.567 175.800 -0.970 0.000 1.096 41 F CA -0.367 57.237 58.000 -0.659 0.000 1.308 41 F CB 0.470 38.912 39.000 -0.930 0.000 1.086 41 F HN -0.133 nan 8.300 nan 0.000 0.587 42 F N 0.132 119.993 119.950 -0.147 0.000 2.893 42 F HA 0.280 4.805 4.527 -0.004 0.000 0.340 42 F C 1.116 176.812 175.800 -0.174 0.000 1.300 42 F CA -0.457 57.285 58.000 -0.428 0.000 1.227 42 F CB -0.339 38.258 39.000 -0.672 0.000 1.044 42 F HN -0.028 nan 8.300 nan 0.000 0.512 43 E N -0.073 120.127 120.200 0.001 0.000 2.427 43 E HA -0.094 4.253 4.350 -0.004 0.000 0.196 43 E C 1.838 178.509 176.600 0.119 0.000 1.028 43 E CA 0.993 57.431 56.400 0.062 0.000 0.864 43 E CB 0.096 29.805 29.700 0.016 0.000 0.813 43 E HN 0.414 nan 8.360 nan 0.000 0.514 44 S N -0.304 115.490 115.700 0.156 0.000 2.558 44 S HA 0.057 4.525 4.470 -0.004 0.000 0.217 44 S C 1.450 176.282 174.600 0.386 0.000 0.975 44 S CA -0.061 58.272 58.200 0.221 0.000 0.912 44 S CB -0.312 63.012 63.200 0.206 0.000 0.776 44 S HN 0.222 nan 8.310 nan 0.000 0.526 45 F N 2.379 122.387 119.950 0.098 0.000 2.710 45 F HA 0.285 4.810 4.527 -0.004 0.000 0.298 45 F C 1.984 177.815 175.800 0.052 0.000 1.137 45 F CA 0.089 58.138 58.000 0.082 0.000 1.444 45 F CB 0.048 39.114 39.000 0.111 0.000 1.111 45 F HN 0.551 nan 8.300 nan 0.000 0.580 46 G N 0.644 109.578 108.800 0.224 0.000 2.513 46 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.227 46 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.227 46 G C -0.970 173.995 174.900 0.109 0.000 1.176 46 G CA -0.258 44.916 45.100 0.124 0.000 0.967 46 G HN 0.184 nan 8.290 nan 0.000 0.587 47 D N 1.363 121.807 120.400 0.073 0.000 2.338 47 D HA 0.478 5.116 4.640 -0.004 0.000 0.255 47 D C 1.200 177.537 176.300 0.061 0.000 1.237 47 D CA 0.096 54.130 54.000 0.056 0.000 0.883 47 D CB 0.083 40.904 40.800 0.034 0.000 1.087 47 D HN 0.479 nan 8.370 nan 0.000 0.485 48 L N 3.106 124.367 121.223 0.062 0.000 3.267 48 L HA 0.096 4.434 4.340 -0.004 0.000 0.289 48 L C 1.849 178.738 176.870 0.033 0.000 1.260 48 L CA -0.174 54.699 54.840 0.054 0.000 1.034 48 L CB 0.145 42.252 42.059 0.079 0.000 1.413 48 L HN 0.377 nan 8.230 nan 0.000 0.594 49 S N -1.039 114.677 115.700 0.027 0.000 2.423 49 S HA -0.052 4.416 4.470 -0.004 0.000 0.231 49 S C 1.038 175.642 174.600 0.008 0.000 1.014 49 S CA 0.966 59.177 58.200 0.018 0.000 0.965 49 S CB -0.467 62.744 63.200 0.017 0.000 0.785 49 S HN 0.497 nan 8.310 nan 0.000 0.495 50 T N -3.114 111.442 114.554 0.003 0.000 2.901 50 T HA 0.594 4.942 4.350 -0.004 0.000 0.293 50 T C -2.729 171.962 174.700 -0.015 0.000 1.084 50 T CA -1.880 60.216 62.100 -0.007 0.000 1.008 50 T CB 1.485 70.349 68.868 -0.007 0.000 1.170 50 T HN -0.229 nan 8.240 nan 0.000 0.509 51 P HA -0.060 nan 4.420 nan 0.000 0.215 51 P C 1.076 178.358 177.300 -0.030 0.000 1.153 51 P CA 1.026 64.105 63.100 -0.035 0.000 0.853 51 P CB 0.040 31.714 31.700 -0.043 0.000 0.788 52 D N -0.809 119.577 120.400 -0.024 0.000 2.144 52 D HA -0.100 4.537 4.640 -0.004 0.000 0.200 52 D C 1.920 178.211 176.300 -0.016 0.000 0.978 52 D CA 1.378 55.365 54.000 -0.021 0.000 0.833 52 D CB -0.321 40.468 40.800 -0.018 0.000 0.961 52 D HN 0.089 nan 8.370 nan 0.000 0.470 53 A N 0.890 123.704 122.820 -0.010 0.000 1.898 53 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 53 A C 2.565 180.149 177.584 -0.000 0.000 1.181 53 A CA 0.975 53.010 52.037 -0.002 0.000 0.620 53 A CB -0.667 18.336 19.000 0.005 0.000 0.819 53 A HN 0.105 nan 8.150 nan 0.000 0.442 54 V N 0.070 119.982 119.914 -0.004 0.000 2.244 54 V HA -0.280 3.837 4.120 -0.004 0.000 0.244 54 V C 2.705 178.791 176.094 -0.014 0.000 1.042 54 V CA 2.046 64.344 62.300 -0.003 0.000 1.006 54 V CB -0.707 31.106 31.823 -0.016 0.000 0.641 54 V HN 0.488 nan 8.190 nan 0.000 0.446 55 M N 0.681 120.266 119.600 -0.025 0.000 2.108 55 M HA -0.083 4.395 4.480 -0.004 0.000 0.261 55 M C 2.178 178.461 176.300 -0.027 0.000 1.066 55 M CA 2.146 57.428 55.300 -0.030 0.000 1.107 55 M CB -1.780 30.798 32.600 -0.036 0.000 1.356 55 M HN 0.458 nan 8.290 nan 0.000 0.406 56 G N 0.006 108.791 108.800 -0.024 0.000 2.985 56 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.209 56 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.209 56 G C 0.669 175.553 174.900 -0.028 0.000 1.165 56 G CA -0.232 44.853 45.100 -0.025 0.000 0.776 56 G HN 0.422 nan 8.290 nan 0.000 0.541 57 N N 1.717 120.402 118.700 -0.026 0.000 2.429 57 N HA 0.039 4.777 4.740 -0.004 0.000 0.271 57 N C -0.933 174.537 175.510 -0.066 0.000 1.272 57 N CA -1.332 51.697 53.050 -0.036 0.000 0.921 57 N CB 1.777 40.257 38.487 -0.013 0.000 1.128 57 N HN 0.034 nan 8.380 nan 0.000 0.481 58 P HA -0.155 nan 4.420 nan 0.000 0.219 58 P C 0.574 177.780 177.300 -0.156 0.000 1.146 58 P CA 1.403 64.448 63.100 -0.091 0.000 0.808 58 P CB 0.459 32.115 31.700 -0.075 0.000 0.779 59 K N -0.530 119.710 120.400 -0.267 0.000 2.116 59 K HA 0.009 4.326 4.320 -0.004 0.000 0.203 59 K C 2.198 178.455 176.600 -0.571 0.000 1.052 59 K CA 0.643 56.590 56.287 -0.568 0.000 0.952 59 K CB -0.484 31.459 32.500 -0.928 0.000 0.729 59 K HN -0.025 nan 8.250 nan 0.000 0.446 60 V N 2.204 121.961 119.914 -0.261 0.000 2.261 60 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 60 V C 2.099 178.199 176.094 0.009 0.000 1.047 60 V CA 1.736 64.041 62.300 0.008 0.000 1.015 60 V CB -0.328 31.509 31.823 0.024 0.000 0.642 60 V HN 0.283 nan 8.190 nan 0.000 0.446 61 K N 0.143 120.520 120.400 -0.038 0.000 2.032 61 K HA -0.188 4.130 4.320 -0.004 0.000 0.209 61 K C 2.290 178.887 176.600 -0.005 0.000 1.048 61 K CA 1.635 57.908 56.287 -0.023 0.000 0.927 61 K CB -0.494 31.985 32.500 -0.035 0.000 0.712 61 K HN 0.472 nan 8.250 nan 0.000 0.441 62 A N 0.840 123.645 122.820 -0.024 0.000 1.933 62 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 62 A C 1.931 179.563 177.584 0.080 0.000 1.175 62 A CA 1.825 53.865 52.037 0.005 0.000 0.628 62 A CB -0.677 18.306 19.000 -0.029 0.000 0.814 62 A HN 0.368 nan 8.150 nan 0.000 0.444 63 H N -0.597 118.487 119.070 0.024 0.000 2.395 63 H HA 0.067 4.621 4.556 -0.004 0.000 0.299 63 H C 2.183 177.578 175.328 0.112 0.000 1.070 63 H CA 1.528 57.661 56.048 0.141 0.000 1.356 63 H CB -0.480 29.487 29.762 0.343 0.000 1.401 63 H HN 0.339 nan 8.280 nan 0.000 0.524 64 G N 0.502 109.330 108.800 0.047 0.000 2.432 64 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.219 64 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.219 64 G C 1.656 176.541 174.900 -0.024 0.000 1.135 64 G CA 0.923 46.013 45.100 -0.017 0.000 0.767 64 G HN 0.532 nan 8.290 nan 0.000 0.550 65 K N 0.670 121.068 120.400 -0.004 0.000 2.217 65 K HA 0.039 4.357 4.320 -0.004 0.000 0.202 65 K C 2.228 178.844 176.600 0.028 0.000 1.051 65 K CA 1.344 57.641 56.287 0.016 0.000 0.952 65 K CB -0.186 32.324 32.500 0.016 0.000 0.736 65 K HN 0.303 nan 8.250 nan 0.000 0.453 66 K N 0.723 121.120 120.400 -0.005 0.000 2.076 66 K HA -0.050 4.268 4.320 -0.004 0.000 0.204 66 K C 1.887 178.489 176.600 0.004 0.000 1.051 66 K CA 0.999 57.288 56.287 0.004 0.000 0.949 66 K CB 0.100 32.596 32.500 -0.007 0.000 0.726 66 K HN 0.032 nan 8.250 nan 0.000 0.443 67 V N 1.987 121.851 119.914 -0.083 0.000 2.261 67 V HA -0.248 3.870 4.120 -0.004 0.000 0.246 67 V C 2.390 178.545 176.094 0.103 0.000 1.047 67 V CA 1.504 63.793 62.300 -0.018 0.000 1.015 67 V CB -0.308 31.462 31.823 -0.089 0.000 0.642 67 V HN 0.395 nan 8.190 nan 0.000 0.446 68 L N 0.062 121.342 121.223 0.094 0.000 2.141 68 L HA -0.074 4.263 4.340 -0.004 0.000 0.209 68 L C 2.482 179.534 176.870 0.305 0.000 1.094 68 L CA 1.652 56.612 54.840 0.200 0.000 0.763 68 L CB -0.994 41.160 42.059 0.158 0.000 0.908 68 L HN 0.502 nan 8.230 nan 0.000 0.437 69 G N -0.558 108.366 108.800 0.207 0.000 2.446 69 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.217 69 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.217 69 G C 1.710 176.741 174.900 0.218 0.000 1.168 69 G CA 0.847 46.067 45.100 0.200 0.000 0.771 69 G HN 0.507 nan 8.290 nan 0.000 0.551 70 A N 0.452 123.402 122.820 0.217 0.000 1.858 70 A HA 0.037 4.354 4.320 -0.004 0.000 0.216 70 A C 2.198 179.984 177.584 0.337 0.000 1.190 70 A CA 1.639 53.819 52.037 0.239 0.000 0.617 70 A CB -0.707 18.462 19.000 0.282 0.000 0.827 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 F N 1.452 121.540 119.950 0.229 0.000 2.087 71 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 71 F C 2.637 178.484 175.800 0.079 0.000 1.100 71 F CA 2.110 60.229 58.000 0.198 0.000 1.226 71 F CB -0.329 38.725 39.000 0.089 0.000 0.983 71 F HN 0.211 nan 8.300 nan 0.000 0.479 72 S N 0.003 115.893 115.700 0.317 0.000 2.383 72 S HA -0.229 4.239 4.470 -0.004 0.000 0.229 72 S C 1.476 176.087 174.600 0.018 0.000 1.030 72 S CA 1.586 59.887 58.200 0.169 0.000 1.002 72 S CB -0.482 62.994 63.200 0.460 0.000 0.829 72 S HN 0.473 nan 8.310 nan 0.000 0.467 73 D N 0.820 121.246 120.400 0.043 0.000 2.224 73 D HA 0.037 4.675 4.640 -0.004 0.000 0.205 73 D C 2.075 178.345 176.300 -0.049 0.000 0.965 73 D CA 0.907 54.908 54.000 0.002 0.000 0.852 73 D CB -0.766 40.024 40.800 -0.016 0.000 0.947 73 D HN 0.448 nan 8.370 nan 0.000 0.494 74 G N 0.744 109.449 108.800 -0.160 0.000 2.418 74 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.217 74 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.217 74 G C 1.458 176.252 174.900 -0.178 0.000 1.158 74 G CA 0.164 45.145 45.100 -0.198 0.000 0.771 74 G HN 0.179 nan 8.290 nan 0.000 0.545 75 L N 1.188 122.225 121.223 -0.310 0.000 2.349 75 L HA 0.063 4.401 4.340 -0.004 0.000 0.220 75 L C 2.839 179.563 176.870 -0.243 0.000 1.130 75 L CA 1.223 55.851 54.840 -0.353 0.000 0.791 75 L CB -0.509 41.239 42.059 -0.519 0.000 0.918 75 L HN 0.296 nan 8.230 nan 0.000 0.444 76 A N -2.681 120.014 122.820 -0.209 0.000 2.307 76 A HA 0.082 4.400 4.320 -0.004 0.000 0.218 76 A C 0.243 177.430 177.584 -0.660 0.000 1.228 76 A CA 0.101 51.922 52.037 -0.359 0.000 0.857 76 A CB -0.700 18.089 19.000 -0.353 0.000 0.897 76 A HN 0.561 nan 8.150 nan 0.000 0.495 77 H N -1.166 117.812 119.070 -0.153 0.000 2.901 77 H HA 0.247 4.800 4.556 -0.004 0.000 0.227 77 H C 0.472 175.720 175.328 -0.133 0.000 1.390 77 H CA -0.607 55.359 56.048 -0.137 0.000 1.120 77 H CB 0.358 30.026 29.762 -0.157 0.000 2.131 77 H HN 0.130 nan 8.280 nan 0.000 0.549 78 L N 0.402 121.577 121.223 -0.080 0.000 2.263 78 L HA -0.134 4.204 4.340 -0.004 0.000 0.216 78 L C 0.936 177.774 176.870 -0.053 0.000 1.111 78 L CA 1.527 56.315 54.840 -0.088 0.000 0.773 78 L CB -0.339 41.645 42.059 -0.125 0.000 0.906 78 L HN 0.459 nan 8.230 nan 0.000 0.439 79 D N -1.711 118.668 120.400 -0.035 0.000 2.339 79 D HA 0.006 4.643 4.640 -0.004 0.000 0.217 79 D C 0.777 177.069 176.300 -0.014 0.000 1.050 79 D CA 0.344 54.329 54.000 -0.024 0.000 0.856 79 D CB 0.036 40.822 40.800 -0.023 0.000 0.922 79 D HN 0.212 nan 8.370 nan 0.000 0.518 80 N N 0.114 118.812 118.700 -0.003 0.000 2.622 80 N HA 0.123 4.861 4.740 -0.004 0.000 0.293 80 N C 0.718 176.192 175.510 -0.059 0.000 1.788 80 N CA 0.012 53.046 53.050 -0.028 0.000 0.860 80 N CB 0.100 38.577 38.487 -0.017 0.000 1.388 80 N HN -0.117 nan 8.380 nan 0.000 0.496 81 L N 0.046 121.248 121.223 -0.036 0.000 2.027 81 L HA -0.073 4.265 4.340 -0.004 0.000 0.206 81 L C 2.035 178.909 176.870 0.008 0.000 1.074 81 L CA 1.034 55.882 54.840 0.014 0.000 0.745 81 L CB -0.222 41.865 42.059 0.047 0.000 0.898 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 K N 0.252 120.587 120.400 -0.109 0.000 2.009 82 K HA -0.154 4.164 4.320 -0.004 0.000 0.210 82 K C 2.142 178.633 176.600 -0.181 0.000 1.049 82 K CA 1.552 57.653 56.287 -0.311 0.000 0.929 82 K CB -0.620 31.605 32.500 -0.458 0.000 0.714 82 K HN 0.394 nan 8.250 nan 0.000 0.440 83 G N 0.683 109.407 108.800 -0.126 0.000 2.440 83 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.218 83 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.218 83 G C 1.518 176.341 174.900 -0.128 0.000 1.154 83 G CA 1.394 46.442 45.100 -0.087 0.000 0.767 83 G HN 0.233 nan 8.290 nan 0.000 0.552 84 T N 0.736 115.153 114.554 -0.229 0.000 2.684 84 T HA -0.075 4.273 4.350 -0.004 0.000 0.267 84 T C 1.743 176.176 174.700 -0.444 0.000 1.036 84 T CA 0.991 62.828 62.100 -0.438 0.000 1.148 84 T CB -0.305 68.189 68.868 -0.623 0.000 0.863 84 T HN 0.285 nan 8.240 nan 0.000 0.436 85 F N 0.741 120.655 119.950 -0.061 0.000 2.732 85 F HA 0.437 4.961 4.527 -0.005 0.000 0.303 85 F C 2.087 177.943 175.800 0.094 0.000 1.110 85 F CA -0.398 57.597 58.000 -0.008 0.000 1.355 85 F CB -0.316 38.659 39.000 -0.042 0.000 1.081 85 F HN 0.096 nan 8.300 nan 0.000 0.565 86 A N 0.666 123.640 122.820 0.257 0.000 1.873 86 A HA -0.292 4.026 4.320 -0.004 0.000 0.218 86 A C 2.404 180.083 177.584 0.158 0.000 1.193 86 A CA 2.749 54.970 52.037 0.306 0.000 0.629 86 A CB -1.360 17.766 19.000 0.210 0.000 0.826 86 A HN 0.409 nan 8.150 nan 0.000 0.447 87 T N -1.619 112.995 114.554 0.101 0.000 2.867 87 T HA -0.007 4.340 4.350 -0.004 0.000 0.268 87 T C 1.796 176.559 174.700 0.106 0.000 1.057 87 T CA 1.346 63.489 62.100 0.072 0.000 1.136 87 T CB -0.447 68.445 68.868 0.039 0.000 0.874 87 T HN 0.289 nan 8.240 nan 0.000 0.466 88 L N 0.885 122.211 121.223 0.172 0.000 2.156 88 L HA -0.012 4.326 4.340 -0.004 0.000 0.208 88 L C 3.150 180.187 176.870 0.279 0.000 1.095 88 L CA 1.052 56.045 54.840 0.256 0.000 0.770 88 L CB -0.562 41.697 42.059 0.334 0.000 0.914 88 L HN 0.352 nan 8.230 nan 0.000 0.439 89 S N -0.082 115.735 115.700 0.195 0.000 2.356 89 S HA -0.213 4.254 4.470 -0.004 0.000 0.223 89 S C 1.810 176.424 174.600 0.022 0.000 1.032 89 S CA 1.499 59.796 58.200 0.161 0.000 1.005 89 S CB -0.060 63.218 63.200 0.130 0.000 0.867 89 S HN 0.432 nan 8.310 nan 0.000 0.449 90 E N 0.248 120.441 120.200 -0.012 0.000 2.077 90 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 90 E C 2.088 178.639 176.600 -0.082 0.000 0.989 90 E CA 1.233 57.589 56.400 -0.074 0.000 0.800 90 E CB -0.279 29.405 29.700 -0.026 0.000 0.746 90 E HN 0.398 nan 8.360 nan 0.000 0.452 91 L N 0.673 121.893 121.223 -0.005 0.000 1.989 91 L HA -0.204 4.134 4.340 -0.004 0.000 0.211 91 L C 2.000 178.818 176.870 -0.087 0.000 1.071 91 L CA 2.039 56.852 54.840 -0.045 0.000 0.749 91 L CB -0.416 41.630 42.059 -0.022 0.000 0.890 91 L HN 0.097 nan 8.230 nan 0.000 0.431 92 H N -2.203 116.840 119.070 -0.045 0.000 2.456 92 H HA -0.157 4.397 4.556 -0.004 0.000 0.296 92 H C 2.294 177.527 175.328 -0.158 0.000 1.079 92 H CA 1.560 57.617 56.048 0.014 0.000 1.322 92 H CB -0.500 29.450 29.762 0.313 0.000 1.388 92 H HN 0.558 nan 8.280 nan 0.000 0.538 93 C N 0.435 119.497 119.300 -0.395 0.000 2.675 93 C HA -0.088 4.370 4.460 -0.004 0.000 0.285 93 C C 2.226 176.975 174.990 -0.402 0.000 1.282 93 C CA 1.012 59.552 59.018 -0.798 0.000 1.708 93 C CB -0.450 26.512 27.740 -1.297 0.000 2.134 93 C HN 0.537 nan 8.230 nan 0.000 0.494 94 D N 0.469 120.674 120.400 -0.324 0.000 2.117 94 D HA -0.060 4.577 4.640 -0.004 0.000 0.198 94 D C 2.261 178.377 176.300 -0.307 0.000 0.982 94 D CA 1.150 55.034 54.000 -0.193 0.000 0.828 94 D CB -0.332 40.426 40.800 -0.069 0.000 0.967 94 D HN 0.470 nan 8.370 nan 0.000 0.464 95 K N 0.045 120.244 120.400 -0.335 0.000 2.190 95 K HA 0.204 4.521 4.320 -0.004 0.000 0.202 95 K C 2.311 178.608 176.600 -0.504 0.000 1.045 95 K CA 0.169 56.247 56.287 -0.348 0.000 0.976 95 K CB -0.175 32.216 32.500 -0.181 0.000 0.849 95 K HN 0.174 nan 8.250 nan 0.000 0.468 96 L N -0.075 120.903 121.223 -0.408 0.000 2.209 96 L HA 0.028 4.365 4.340 -0.004 0.000 0.207 96 L C -0.075 176.688 176.870 -0.179 0.000 1.094 96 L CA 0.414 55.090 54.840 -0.272 0.000 0.790 96 L CB -0.458 41.467 42.059 -0.224 0.000 0.932 96 L HN 0.332 nan 8.230 nan 0.000 0.447 97 H N -1.346 117.751 119.070 0.046 0.000 2.931 97 H HA -0.087 4.466 4.556 -0.004 0.000 0.290 97 H C -0.419 175.027 175.328 0.198 0.000 1.264 97 H CA 0.101 56.212 56.048 0.106 0.000 1.140 97 H CB -2.215 27.608 29.762 0.101 0.000 1.343 97 H HN 0.064 nan 8.280 nan 0.000 0.403 98 V N 1.593 121.621 119.914 0.190 0.000 2.389 98 V HA 0.040 4.158 4.120 -0.004 0.000 0.264 98 V C 1.054 177.152 176.094 0.008 0.000 1.049 98 V CA -0.448 61.831 62.300 -0.034 0.000 0.932 98 V CB 1.478 33.177 31.823 -0.207 0.000 1.011 98 V HN 0.281 nan 8.190 nan 0.000 0.475 99 D N 7.661 128.070 120.400 0.014 0.000 2.434 99 D HA 0.077 4.715 4.640 -0.004 0.000 0.252 99 D C -1.428 174.581 176.300 -0.486 0.000 1.185 99 D CA -1.649 52.285 54.000 -0.111 0.000 0.886 99 D CB 1.673 42.482 40.800 0.015 0.000 1.148 99 D HN 0.228 nan 8.370 nan 0.000 0.483 100 P HA -0.183 nan 4.420 nan 0.000 0.218 100 P C 0.956 177.875 177.300 -0.635 0.000 1.146 100 P CA 0.983 63.506 63.100 -0.962 0.000 0.820 100 P CB 0.243 31.547 31.700 -0.660 0.000 0.778 101 E N -0.099 119.883 120.200 -0.362 0.000 2.171 101 E HA -0.215 4.132 4.350 -0.004 0.000 0.197 101 E C 1.756 178.237 176.600 -0.199 0.000 0.997 101 E CA 1.354 57.636 56.400 -0.196 0.000 0.810 101 E CB -1.010 28.634 29.700 -0.094 0.000 0.738 101 E HN 0.199 nan 8.360 nan 0.000 0.467 102 N N -0.462 118.053 118.700 -0.308 0.000 2.205 102 N HA -0.155 4.583 4.740 -0.004 0.000 0.186 102 N C 1.401 176.851 175.510 -0.100 0.000 1.015 102 N CA 1.187 54.112 53.050 -0.209 0.000 0.862 102 N CB -0.291 38.050 38.487 -0.242 0.000 0.986 102 N HN 0.247 nan 8.380 nan 0.000 0.429 103 F N 1.527 121.420 119.950 -0.095 0.000 2.234 103 F HA 0.018 4.542 4.527 -0.004 0.000 0.299 103 F C 2.380 178.137 175.800 -0.073 0.000 1.087 103 F CA 0.550 58.488 58.000 -0.104 0.000 1.340 103 F CB -0.675 38.234 39.000 -0.153 0.000 1.031 103 F HN -0.041 nan 8.300 nan 0.000 0.500 104 R N 0.057 120.606 120.500 0.081 0.000 2.090 104 R HA -0.032 4.306 4.340 -0.004 0.000 0.228 104 R C 2.234 178.531 176.300 -0.006 0.000 1.110 104 R CA 0.898 57.019 56.100 0.034 0.000 0.973 104 R CB -0.623 29.677 30.300 -0.001 0.000 0.869 104 R HN 0.290 nan 8.270 nan 0.000 0.440 105 L N 0.488 121.672 121.223 -0.065 0.000 2.046 105 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 105 L C 2.350 179.192 176.870 -0.047 0.000 1.077 105 L CA 0.763 55.506 54.840 -0.161 0.000 0.747 105 L CB -0.365 41.499 42.059 -0.325 0.000 0.896 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 L N 0.109 121.339 121.223 0.012 0.000 2.131 106 L HA -0.068 4.269 4.340 -0.004 0.000 0.210 106 L C 2.290 179.166 176.870 0.011 0.000 1.092 106 L CA 1.948 56.807 54.840 0.032 0.000 0.759 106 L CB -0.940 41.153 42.059 0.057 0.000 0.903 106 L HN 0.128 nan 8.230 nan 0.000 0.435 107 G N -0.765 108.054 108.800 0.031 0.000 2.418 107 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.217 107 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.217 107 G C 1.442 176.379 174.900 0.063 0.000 1.158 107 G CA 0.760 45.889 45.100 0.048 0.000 0.771 107 G HN 0.438 nan 8.290 nan 0.000 0.545 108 N N 0.350 119.087 118.700 0.061 0.000 2.188 108 N HA -0.083 4.655 4.740 -0.004 0.000 0.184 108 N C 2.333 177.890 175.510 0.078 0.000 1.018 108 N CA 0.970 54.068 53.050 0.080 0.000 0.858 108 N CB -0.446 38.085 38.487 0.073 0.000 0.989 108 N HN 0.185 nan 8.380 nan 0.000 0.426 109 V N 1.465 121.423 119.914 0.073 0.000 2.343 109 V HA -0.167 3.951 4.120 -0.004 0.000 0.247 109 V C 2.370 178.463 176.094 -0.002 0.000 1.051 109 V CA 0.949 63.283 62.300 0.057 0.000 1.036 109 V CB -0.515 31.356 31.823 0.080 0.000 0.654 109 V HN 0.188 nan 8.190 nan 0.000 0.451 110 L N 0.038 121.249 121.223 -0.020 0.000 2.012 110 L HA -0.136 4.202 4.340 -0.004 0.000 0.210 110 L C 2.374 179.206 176.870 -0.064 0.000 1.073 110 L CA 1.912 56.714 54.840 -0.064 0.000 0.748 110 L CB -0.567 41.424 42.059 -0.113 0.000 0.891 110 L HN 0.121 nan 8.230 nan 0.000 0.431 111 V N -1.076 118.842 119.914 0.005 0.000 2.332 111 V HA -0.367 3.751 4.120 -0.004 0.000 0.248 111 V C 2.610 178.671 176.094 -0.054 0.000 1.055 111 V CA 1.951 64.275 62.300 0.039 0.000 1.038 111 V CB -0.772 31.168 31.823 0.196 0.000 0.651 111 V HN 0.672 nan 8.190 nan 0.000 0.450 112 C N -0.991 118.300 119.300 -0.015 0.000 2.435 112 C HA -0.061 4.397 4.460 -0.004 0.000 0.279 112 C C 2.701 177.637 174.990 -0.089 0.000 1.321 112 C CA 0.568 59.569 59.018 -0.029 0.000 1.752 112 C CB -0.763 26.970 27.740 -0.012 0.000 1.959 112 C HN 0.447 nan 8.230 nan 0.000 0.500 113 V N 0.972 120.818 119.914 -0.113 0.000 2.323 113 V HA -0.180 3.937 4.120 -0.004 0.000 0.244 113 V C 2.342 178.318 176.094 -0.196 0.000 1.041 113 V CA 1.736 63.968 62.300 -0.112 0.000 1.025 113 V CB -0.572 31.186 31.823 -0.107 0.000 0.656 113 V HN 0.536 nan 8.190 nan 0.000 0.451 114 L N 0.104 121.117 121.223 -0.350 0.000 2.131 114 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 114 L C 2.675 179.140 176.870 -0.676 0.000 1.092 114 L CA 1.487 56.016 54.840 -0.518 0.000 0.759 114 L CB -0.788 40.833 42.059 -0.729 0.000 0.903 114 L HN 0.377 nan 8.230 nan 0.000 0.435 115 A N -1.045 121.329 122.820 -0.743 0.000 1.872 115 A HA -0.247 4.071 4.320 -0.004 0.000 0.214 115 A C 2.266 179.816 177.584 -0.056 0.000 1.187 115 A CA 1.355 53.179 52.037 -0.355 0.000 0.614 115 A CB -0.901 18.070 19.000 -0.047 0.000 0.826 115 A HN 0.474 nan 8.150 nan 0.000 0.442 116 H N -1.814 117.163 119.070 -0.155 0.000 2.387 116 H HA -0.222 4.332 4.556 -0.004 0.000 0.299 116 H C 2.043 177.287 175.328 -0.140 0.000 1.099 116 H CA 2.106 58.088 56.048 -0.111 0.000 1.315 116 H CB -0.045 29.651 29.762 -0.110 0.000 1.380 116 H HN 0.792 nan 8.280 nan 0.000 0.513 117 H N -1.092 117.763 119.070 -0.359 0.000 2.384 117 H HA -0.022 4.531 4.556 -0.004 0.000 0.300 117 H C 1.508 176.454 175.328 -0.637 0.000 1.057 117 H CA 1.368 57.061 56.048 -0.591 0.000 1.370 117 H CB 0.031 29.325 29.762 -0.779 0.000 1.417 117 H HN 0.219 nan 8.280 nan 0.000 0.527 118 F N 0.250 120.242 119.950 0.070 0.000 2.776 118 F HA 0.188 4.714 4.527 -0.003 0.000 0.300 118 F C 1.926 177.765 175.800 0.065 0.000 1.116 118 F CA 0.143 58.197 58.000 0.090 0.000 1.375 118 F CB 0.270 39.338 39.000 0.114 0.000 1.109 118 F HN 0.449 nan 8.300 nan 0.000 0.585 119 G N 1.288 110.170 108.800 0.137 0.000 2.614 119 G HA2 -0.400 3.558 3.960 -0.004 0.000 0.303 119 G HA3 -0.400 3.558 3.960 -0.004 0.000 0.303 119 G C 1.078 176.091 174.900 0.188 0.000 1.270 119 G CA 0.492 45.661 45.100 0.114 0.000 0.988 119 G HN 0.303 nan 8.290 nan 0.000 0.551 120 K N 0.990 121.471 120.400 0.135 0.000 2.442 120 K HA -0.070 4.248 4.320 -0.004 0.000 0.199 120 K C 2.231 178.922 176.600 0.153 0.000 1.044 120 K CA 1.233 57.598 56.287 0.130 0.000 0.941 120 K CB -0.045 32.504 32.500 0.083 0.000 0.759 120 K HN 0.625 nan 8.250 nan 0.000 0.472 121 E N 0.160 120.481 120.200 0.201 0.000 2.347 121 E HA -0.113 4.234 4.350 -0.004 0.000 0.196 121 E C -0.301 176.442 176.600 0.239 0.000 1.008 121 E CA 0.193 56.706 56.400 0.189 0.000 0.852 121 E CB 0.163 29.988 29.700 0.209 0.000 0.783 121 E HN 0.075 nan 8.360 nan 0.000 0.505 122 F N 2.440 122.466 119.950 0.126 0.000 2.467 122 F HA 0.135 4.660 4.527 -0.003 0.000 0.349 122 F C 0.141 175.997 175.800 0.093 0.000 1.182 122 F CA -0.540 57.531 58.000 0.117 0.000 1.279 122 F CB -0.167 38.930 39.000 0.162 0.000 1.626 122 F HN -0.186 nan 8.300 nan 0.000 0.596 123 T N 1.908 116.431 114.554 -0.052 0.000 2.813 123 T HA 0.221 4.569 4.350 -0.004 0.000 0.297 123 T C -1.637 172.974 174.700 -0.149 0.000 1.036 123 T CA -1.464 60.600 62.100 -0.059 0.000 1.044 123 T CB 1.235 70.082 68.868 -0.036 0.000 0.993 123 T HN 0.186 nan 8.240 nan 0.000 0.535 124 P HA -0.030 nan 4.420 nan 0.000 0.216 124 P C -1.476 175.769 177.300 -0.092 0.000 1.153 124 P CA 1.299 64.359 63.100 -0.066 0.000 0.858 124 P CB -1.028 30.660 31.700 -0.020 0.000 0.789 125 P HA -0.048 nan 4.420 nan 0.000 0.225 125 P C 1.376 178.611 177.300 -0.109 0.000 1.156 125 P CA 0.859 63.914 63.100 -0.075 0.000 0.787 125 P CB -0.241 31.427 31.700 -0.053 0.000 0.802 126 V N -0.210 119.600 119.914 -0.174 0.000 2.407 126 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 126 V C 2.668 178.603 176.094 -0.265 0.000 1.041 126 V CA 1.588 63.771 62.300 -0.196 0.000 1.040 126 V CB -1.115 30.573 31.823 -0.224 0.000 0.671 126 V HN 0.159 nan 8.190 nan 0.000 0.455 127 Q N 0.534 120.025 119.800 -0.515 0.000 2.030 127 Q HA -0.253 4.084 4.340 -0.004 0.000 0.204 127 Q C 2.280 178.266 176.000 -0.023 0.000 0.986 127 Q CA 2.297 57.886 55.803 -0.356 0.000 0.843 127 Q CB -0.350 28.247 28.738 -0.235 0.000 0.904 127 Q HN 0.586 nan 8.270 nan 0.000 0.420 128 A N 0.808 123.601 122.820 -0.046 0.000 1.958 128 A HA -0.225 4.093 4.320 -0.004 0.000 0.221 128 A C 2.265 179.843 177.584 -0.009 0.000 1.178 128 A CA 2.086 54.119 52.037 -0.007 0.000 0.642 128 A CB -1.028 17.960 19.000 -0.021 0.000 0.816 128 A HN 0.615 nan 8.150 nan 0.000 0.453 129 A N -1.964 120.829 122.820 -0.046 0.000 1.897 129 A HA 0.003 4.321 4.320 -0.004 0.000 0.215 129 A C 2.073 179.592 177.584 -0.107 0.000 1.181 129 A CA 1.391 53.363 52.037 -0.108 0.000 0.620 129 A CB -0.722 18.177 19.000 -0.170 0.000 0.821 129 A HN 0.550 nan 8.150 nan 0.000 0.443 130 Y N 0.488 120.809 120.300 0.035 0.000 2.274 130 Y HA -0.201 4.347 4.550 -0.003 0.000 0.290 130 Y C 2.797 178.772 175.900 0.125 0.000 1.145 130 Y CA 1.770 59.949 58.100 0.131 0.000 1.203 130 Y CB -0.028 38.606 38.460 0.290 0.000 0.984 130 Y HN 0.338 nan 8.280 nan 0.000 0.533 131 Q N 0.267 120.200 119.800 0.221 0.000 2.119 131 Q HA -0.176 4.162 4.340 -0.004 0.000 0.201 131 Q C 1.980 178.038 176.000 0.095 0.000 0.972 131 Q CA 1.271 57.170 55.803 0.160 0.000 0.847 131 Q CB -0.227 28.584 28.738 0.122 0.000 0.903 131 Q HN 0.518 nan 8.270 nan 0.000 0.433 132 K N 0.046 120.473 120.400 0.044 0.000 2.103 132 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 132 K C 2.195 178.792 176.600 -0.004 0.000 1.052 132 K CA 0.908 57.200 56.287 0.010 0.000 0.945 132 K CB 0.094 32.572 32.500 -0.036 0.000 0.722 132 K HN -0.010 nan 8.250 nan 0.000 0.443 133 V N 1.446 121.349 119.914 -0.019 0.000 2.307 133 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 133 V C 2.406 178.529 176.094 0.048 0.000 1.045 133 V CA 1.831 64.104 62.300 -0.044 0.000 1.024 133 V CB -0.546 31.202 31.823 -0.125 0.000 0.651 133 V HN 0.213 nan 8.190 nan 0.000 0.449 134 V N -0.559 119.463 119.914 0.179 0.000 2.490 134 V HA -0.119 3.998 4.120 -0.004 0.000 0.250 134 V C 2.450 178.614 176.094 0.116 0.000 1.061 134 V CA 1.854 64.292 62.300 0.231 0.000 1.064 134 V CB -1.338 30.636 31.823 0.251 0.000 0.670 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.439 124.307 122.820 0.079 0.000 1.898 135 A HA 0.097 4.414 4.320 -0.004 0.000 0.216 135 A C 2.408 180.003 177.584 0.018 0.000 1.181 135 A CA 1.832 53.898 52.037 0.048 0.000 0.620 135 A CB -1.486 17.541 19.000 0.045 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.557 108.243 108.800 -0.000 0.000 2.418 136 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.217 136 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.217 136 G C 1.480 176.344 174.900 -0.061 0.000 1.158 136 G CA 1.265 46.349 45.100 -0.027 0.000 0.771 136 G HN 0.318 nan 8.290 nan 0.000 0.545 137 V N 1.419 121.277 119.914 -0.093 0.000 2.427 137 V HA -0.081 4.037 4.120 -0.004 0.000 0.248 137 V C 3.287 179.228 176.094 -0.256 0.000 1.051 137 V CA 1.861 64.022 62.300 -0.232 0.000 1.048 137 V CB -0.720 30.962 31.823 -0.236 0.000 0.666 137 V HN 0.469 nan 8.190 nan 0.000 0.456 138 A N 0.576 123.341 122.820 -0.091 0.000 1.902 138 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 138 A C 2.037 179.627 177.584 0.009 0.000 1.181 138 A CA 2.268 54.299 52.037 -0.010 0.000 0.623 138 A CB -0.820 18.227 19.000 0.079 0.000 0.818 138 A HN 0.700 nan 8.150 nan 0.000 0.443 139 N N 0.089 118.788 118.700 -0.001 0.000 2.188 139 N HA -0.033 4.704 4.740 -0.004 0.000 0.184 139 N C 1.919 177.455 175.510 0.044 0.000 1.018 139 N CA 0.930 53.995 53.050 0.026 0.000 0.858 139 N CB -0.232 38.265 38.487 0.017 0.000 0.989 139 N HN 0.498 nan 8.380 nan 0.000 0.426 140 A N 1.158 123.970 122.820 -0.014 0.000 1.930 140 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 140 A C 2.076 179.749 177.584 0.149 0.000 1.175 140 A CA 0.897 52.950 52.037 0.027 0.000 0.627 140 A CB -0.558 18.462 19.000 0.033 0.000 0.815 140 A HN 0.178 nan 8.150 nan 0.000 0.443 141 L N -1.144 120.012 121.223 -0.113 0.000 2.376 141 L HA -0.065 4.273 4.340 -0.004 0.000 0.219 141 L C 2.555 179.529 176.870 0.174 0.000 1.133 141 L CA 0.767 55.487 54.840 -0.199 0.000 0.816 141 L CB -0.121 41.350 42.059 -0.979 0.000 0.933 141 L HN 0.439 nan 8.230 nan 0.000 0.449 142 A N -1.448 121.495 122.820 0.205 0.000 2.303 142 A HA -0.069 4.249 4.320 -0.004 0.000 0.217 142 A C 2.041 179.793 177.584 0.279 0.000 1.205 142 A CA 0.017 52.152 52.037 0.164 0.000 0.875 142 A CB -0.556 18.417 19.000 -0.045 0.000 0.910 142 A HN 0.543 nan 8.150 nan 0.000 0.501 143 H N 0.051 119.226 119.070 0.175 0.000 2.456 143 H HA 0.036 4.590 4.556 -0.003 0.000 0.296 143 H C 0.508 175.951 175.328 0.191 0.000 1.079 143 H CA 1.480 57.619 56.048 0.152 0.000 1.322 143 H CB -0.013 29.809 29.762 0.100 0.000 1.388 143 H HN 0.192 nan 8.280 nan 0.000 0.538 144 K N 0.654 120.877 120.400 -0.295 0.000 2.417 144 K HA 0.055 4.373 4.320 -0.004 0.000 0.196 144 K C -0.385 176.222 176.600 0.011 0.000 1.023 144 K CA -0.306 55.833 56.287 -0.246 0.000 1.122 144 K CB -0.191 32.111 32.500 -0.331 0.000 0.850 144 K HN 0.331 nan 8.250 nan 0.000 0.521 145 Y N 1.401 121.680 120.300 -0.034 0.000 2.411 145 Y HA -0.018 4.530 4.550 -0.004 0.000 0.333 145 Y C 1.142 177.046 175.900 0.007 0.000 1.186 145 Y CA 0.024 58.094 58.100 -0.050 0.000 1.381 145 Y CB 0.524 38.974 38.460 -0.018 0.000 1.273 145 Y HN 0.266 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 146 H CA 0.000 56.091 56.048 0.072 0.000 1.023 146 H CB 0.000 29.776 29.762 0.024 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496