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 1y85_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKY 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 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 2 H N 2.800 121.842 119.070 -0.045 0.000 2.530 2 H HA 0.549 5.103 4.556 -0.002 0.000 0.246 2 H C -1.849 173.450 175.328 -0.049 0.000 1.346 2 H CA -0.433 55.590 56.048 -0.041 0.000 1.424 2 H CB 1.040 30.784 29.762 -0.031 0.000 1.445 2 H HN 0.452 nan 8.280 nan 0.000 0.511 3 L N 4.222 125.276 121.223 -0.281 0.000 2.265 3 L HA 0.133 4.472 4.340 -0.002 0.000 0.289 3 L C 0.965 177.634 176.870 -0.335 0.000 1.033 3 L CA -0.258 54.413 54.840 -0.283 0.000 0.814 3 L CB 1.593 43.537 42.059 -0.191 0.000 1.203 3 L HN 0.590 nan 8.230 nan 0.000 0.423 4 T N 2.601 116.952 114.554 -0.340 0.000 2.855 4 T HA 0.160 4.508 4.350 -0.002 0.000 0.314 4 T C -1.425 173.177 174.700 -0.163 0.000 1.077 4 T CA -1.045 60.907 62.100 -0.246 0.000 1.095 4 T CB 0.812 69.576 68.868 -0.175 0.000 0.987 4 T HN 0.499 nan 8.240 nan 0.000 0.546 5 P HA -0.210 nan 4.420 nan 0.000 0.215 5 P C 1.329 178.578 177.300 -0.086 0.000 1.157 5 P CA 1.687 64.731 63.100 -0.092 0.000 0.874 5 P CB -0.055 31.604 31.700 -0.068 0.000 0.790 6 E N 0.323 120.476 120.200 -0.078 0.000 2.338 6 E HA -0.152 4.197 4.350 -0.002 0.000 0.197 6 E C 1.623 178.175 176.600 -0.080 0.000 1.007 6 E CA 0.844 57.204 56.400 -0.067 0.000 0.849 6 E CB -0.537 29.131 29.700 -0.052 0.000 0.774 6 E HN 0.410 nan 8.360 nan 0.000 0.506 7 E N 1.103 121.240 120.200 -0.105 0.000 2.122 7 E HA -0.068 4.281 4.350 -0.002 0.000 0.190 7 E C 1.943 178.455 176.600 -0.146 0.000 0.977 7 E CA 0.552 56.877 56.400 -0.124 0.000 0.820 7 E CB 0.101 29.715 29.700 -0.144 0.000 0.770 7 E HN 0.075 nan 8.360 nan 0.000 0.462 8 K N 0.985 121.301 120.400 -0.140 0.000 2.148 8 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 8 K C 2.224 178.759 176.600 -0.109 0.000 1.050 8 K CA 1.461 57.663 56.287 -0.142 0.000 0.942 8 K CB -0.012 32.411 32.500 -0.129 0.000 0.724 8 K HN 0.048 nan 8.250 nan 0.000 0.446 9 S N -0.345 115.307 115.700 -0.081 0.000 2.395 9 S HA 0.007 4.475 4.470 -0.002 0.000 0.225 9 S C 2.154 176.735 174.600 -0.032 0.000 1.027 9 S CA 0.679 58.849 58.200 -0.049 0.000 0.965 9 S CB -0.202 62.975 63.200 -0.039 0.000 0.812 9 S HN 0.328 nan 8.310 nan 0.000 0.482 10 A N 1.258 124.051 122.820 -0.045 0.000 1.930 10 A HA 0.121 4.440 4.320 -0.002 0.000 0.217 10 A C 2.384 179.971 177.584 0.004 0.000 1.175 10 A CA 1.524 53.549 52.037 -0.020 0.000 0.627 10 A CB -1.057 17.922 19.000 -0.034 0.000 0.815 10 A HN 0.459 nan 8.150 nan 0.000 0.443 11 V N -0.559 119.294 119.914 -0.102 0.000 2.270 11 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 11 V C 2.776 178.908 176.094 0.064 0.000 1.043 11 V CA 2.531 64.703 62.300 -0.215 0.000 1.014 11 V CB -1.090 30.440 31.823 -0.489 0.000 0.645 11 V HN 0.585 nan 8.190 nan 0.000 0.447 12 T N 0.164 114.729 114.554 0.017 0.000 2.746 12 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 12 T C 2.017 176.802 174.700 0.142 0.000 1.039 12 T CA 1.623 63.776 62.100 0.088 0.000 1.142 12 T CB -0.419 68.454 68.868 0.007 0.000 0.866 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.052 123.926 122.820 0.090 0.000 1.865 13 A HA -0.041 4.277 4.320 -0.002 0.000 0.217 13 A C 2.263 179.902 177.584 0.092 0.000 1.191 13 A CA 1.471 53.554 52.037 0.077 0.000 0.623 13 A CB -0.955 18.070 19.000 0.042 0.000 0.826 13 A HN 0.427 nan 8.150 nan 0.000 0.444 14 L N -1.439 119.846 121.223 0.103 0.000 2.046 14 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 14 L C 2.348 179.270 176.870 0.088 0.000 1.077 14 L CA 1.565 56.391 54.840 -0.024 0.000 0.747 14 L CB -0.357 41.664 42.059 -0.063 0.000 0.896 14 L HN 0.697 nan 8.230 nan 0.000 0.432 15 W N 0.225 121.593 121.300 0.114 0.000 2.387 15 W HA -0.160 4.498 4.660 -0.002 0.000 0.272 15 W C 1.874 178.466 176.519 0.121 0.000 1.224 15 W CA 1.167 58.608 57.345 0.160 0.000 1.210 15 W CB -0.248 29.335 29.460 0.206 0.000 1.125 15 W HN 0.388 nan 8.180 nan 0.000 0.572 16 G N 0.513 109.414 108.800 0.168 0.000 2.443 16 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.219 16 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.219 16 G C 1.505 176.427 174.900 0.037 0.000 1.131 16 G CA 0.604 45.759 45.100 0.091 0.000 0.775 16 G HN 0.249 nan 8.290 nan 0.000 0.547 17 K N -0.131 120.308 120.400 0.065 0.000 2.400 17 K HA 0.175 4.494 4.320 -0.002 0.000 0.194 17 K C 0.259 176.944 176.600 0.141 0.000 1.033 17 K CA -0.191 56.191 56.287 0.160 0.000 1.021 17 K CB 0.641 33.361 32.500 0.367 0.000 0.808 17 K HN 0.143 nan 8.250 nan 0.000 0.505 18 V N 3.010 122.898 119.914 -0.044 0.000 2.583 18 V HA 0.008 4.127 4.120 -0.002 0.000 0.287 18 V C 0.224 176.167 176.094 -0.253 0.000 1.051 18 V CA -0.716 61.443 62.300 -0.235 0.000 1.010 18 V CB 1.011 32.384 31.823 -0.751 0.000 0.988 18 V HN 0.217 nan 8.190 nan 0.000 0.478 19 N N 4.169 122.762 118.700 -0.179 0.000 2.645 19 N HA 0.064 4.803 4.740 -0.002 0.000 0.233 19 N C 0.855 176.284 175.510 -0.135 0.000 1.058 19 N CA 0.002 52.981 53.050 -0.118 0.000 0.942 19 N CB 1.338 39.784 38.487 -0.069 0.000 1.210 19 N HN 0.568 nan 8.380 nan 0.000 0.512 20 V N 1.659 121.498 119.914 -0.126 0.000 2.568 20 V HA -0.182 3.937 4.120 -0.002 0.000 0.253 20 V C 1.263 177.343 176.094 -0.022 0.000 1.072 20 V CA 1.788 64.051 62.300 -0.062 0.000 1.084 20 V CB -0.211 31.650 31.823 0.065 0.000 0.676 20 V HN 0.404 nan 8.190 nan 0.000 0.469 21 D N 0.425 120.813 120.400 -0.019 0.000 2.084 21 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 21 D C 2.068 178.356 176.300 -0.020 0.000 0.990 21 D CA 2.119 56.114 54.000 -0.010 0.000 0.826 21 D CB -0.200 40.595 40.800 -0.008 0.000 0.971 21 D HN 0.839 nan 8.370 nan 0.000 0.453 22 E N 0.877 121.061 120.200 -0.027 0.000 2.017 22 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 22 E C 2.210 178.792 176.600 -0.030 0.000 0.997 22 E CA 1.064 57.456 56.400 -0.014 0.000 0.804 22 E CB -0.050 29.653 29.700 0.005 0.000 0.757 22 E HN -0.048 nan 8.360 nan 0.000 0.448 23 V N 1.199 121.055 119.914 -0.096 0.000 2.392 23 V HA -0.226 3.893 4.120 -0.002 0.000 0.249 23 V C 2.426 178.452 176.094 -0.114 0.000 1.059 23 V CA 1.933 64.120 62.300 -0.188 0.000 1.051 23 V CB -1.052 30.587 31.823 -0.306 0.000 0.658 23 V HN 0.577 nan 8.190 nan 0.000 0.455 24 G N 0.110 108.871 108.800 -0.065 0.000 2.459 24 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.217 24 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.217 24 G C 1.627 176.508 174.900 -0.032 0.000 1.183 24 G CA 0.982 46.062 45.100 -0.034 0.000 0.776 24 G HN 0.585 nan 8.290 nan 0.000 0.552 25 G N -0.035 108.750 108.800 -0.025 0.000 2.408 25 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.217 25 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.217 25 G C 1.641 176.528 174.900 -0.022 0.000 1.150 25 G CA 0.984 46.073 45.100 -0.018 0.000 0.776 25 G HN 0.404 nan 8.290 nan 0.000 0.542 26 E N 0.631 120.816 120.200 -0.025 0.000 2.051 26 E HA -0.089 4.259 4.350 -0.002 0.000 0.192 26 E C 2.987 179.561 176.600 -0.044 0.000 0.991 26 E CA 1.023 57.410 56.400 -0.022 0.000 0.799 26 E CB -0.243 29.458 29.700 0.001 0.000 0.748 26 E HN 0.339 nan 8.360 nan 0.000 0.449 27 A N 1.159 123.942 122.820 -0.062 0.000 1.877 27 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 27 A C 2.231 179.797 177.584 -0.031 0.000 1.186 27 A CA 1.201 53.202 52.037 -0.060 0.000 0.620 27 A CB -0.675 18.274 19.000 -0.085 0.000 0.822 27 A HN 0.232 nan 8.150 nan 0.000 0.443 28 L N -0.141 121.068 121.223 -0.024 0.000 2.056 28 L HA 0.008 4.347 4.340 -0.002 0.000 0.207 28 L C 2.457 179.307 176.870 -0.033 0.000 1.078 28 L CA 2.063 56.895 54.840 -0.012 0.000 0.749 28 L CB -0.769 41.291 42.059 0.002 0.000 0.901 28 L HN 0.335 nan 8.230 nan 0.000 0.433 29 G N -1.058 107.720 108.800 -0.036 0.000 2.421 29 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 29 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 29 G C 1.752 176.622 174.900 -0.051 0.000 1.171 29 G CA 0.646 45.721 45.100 -0.041 0.000 0.775 29 G HN 0.316 nan 8.290 nan 0.000 0.543 30 R N -0.542 119.925 120.500 -0.055 0.000 2.091 30 R HA -0.047 4.292 4.340 -0.002 0.000 0.238 30 R C 2.536 178.788 176.300 -0.079 0.000 1.136 30 R CA 1.269 57.323 56.100 -0.077 0.000 0.959 30 R CB -0.521 29.733 30.300 -0.078 0.000 0.856 30 R HN 0.395 nan 8.270 nan 0.000 0.437 31 L N 1.189 122.400 121.223 -0.020 0.000 2.012 31 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 31 L C 1.942 178.802 176.870 -0.016 0.000 1.073 31 L CA 1.729 56.595 54.840 0.043 0.000 0.748 31 L CB -0.286 41.823 42.059 0.083 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 L N -1.687 119.520 121.223 -0.027 0.000 2.275 32 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 32 L C 2.202 179.027 176.870 -0.076 0.000 1.119 32 L CA 0.480 55.304 54.840 -0.027 0.000 0.790 32 L CB -0.567 41.485 42.059 -0.013 0.000 0.919 32 L HN 0.185 nan 8.230 nan 0.000 0.443 33 V N -1.217 118.631 119.914 -0.110 0.000 2.426 33 V HA -0.100 4.019 4.120 -0.002 0.000 0.242 33 V C 2.263 178.219 176.094 -0.229 0.000 1.036 33 V CA 0.866 63.088 62.300 -0.131 0.000 1.044 33 V CB 0.415 32.174 31.823 -0.106 0.000 0.688 33 V HN 0.128 nan 8.190 nan 0.000 0.462 34 V N -1.248 118.444 119.914 -0.370 0.000 2.548 34 V HA -0.093 4.026 4.120 -0.002 0.000 0.249 34 V C 0.739 176.255 176.094 -0.963 0.000 1.055 34 V CA 1.291 63.184 62.300 -0.677 0.000 1.065 34 V CB -0.574 30.737 31.823 -0.853 0.000 0.681 34 V HN 0.617 nan 8.190 nan 0.000 0.462 35 Y N -0.135 119.907 120.300 -0.431 0.000 2.658 35 Y HA 0.407 4.956 4.550 -0.003 0.000 0.362 35 Y C -1.783 173.636 175.900 -0.802 0.000 1.017 35 Y CA -3.199 54.276 58.100 -1.041 0.000 1.134 35 Y CB 0.237 37.963 38.460 -1.224 0.000 1.144 35 Y HN 0.149 nan 8.280 nan 0.000 0.655 36 P HA -0.213 nan 4.420 nan 0.000 0.220 36 P C 1.290 178.622 177.300 0.053 0.000 1.144 36 P CA 1.659 64.728 63.100 -0.053 0.000 0.800 36 P CB -0.083 31.644 31.700 0.045 0.000 0.772 37 W N 0.823 122.178 121.300 0.092 0.000 2.392 37 W HA -0.135 4.524 4.660 -0.003 0.000 0.279 37 W C 1.711 178.256 176.519 0.045 0.000 1.225 37 W CA 1.654 59.026 57.345 0.044 0.000 1.233 37 W CB -2.580 26.902 29.460 0.037 0.000 1.122 37 W HN -0.028 nan 8.180 nan 0.000 0.561 38 T N -1.249 113.259 114.554 -0.076 0.000 3.051 38 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 38 T C 1.490 176.335 174.700 0.241 0.000 1.127 38 T CA 1.532 63.706 62.100 0.123 0.000 1.107 38 T CB -0.569 68.340 68.868 0.068 0.000 0.898 38 T HN 0.504 nan 8.240 nan 0.000 0.517 39 Q N 0.997 120.886 119.800 0.149 0.000 2.364 39 Q HA -0.054 4.285 4.340 -0.002 0.000 0.207 39 Q C 2.515 178.526 176.000 0.018 0.000 0.970 39 Q CA 0.948 56.866 55.803 0.192 0.000 0.888 39 Q CB -0.294 28.513 28.738 0.115 0.000 0.951 39 Q HN 0.770 nan 8.270 nan 0.000 0.469 40 R N 0.014 120.403 120.500 -0.186 0.000 2.211 40 R HA -0.155 4.183 4.340 -0.002 0.000 0.240 40 R C 0.973 176.912 176.300 -0.602 0.000 1.144 40 R CA 1.482 57.330 56.100 -0.420 0.000 0.992 40 R CB -0.484 29.466 30.300 -0.584 0.000 0.869 40 R HN 0.229 nan 8.270 nan 0.000 0.462 41 F N -0.163 119.519 119.950 -0.448 0.000 2.776 41 F HA 0.242 4.769 4.527 0.000 0.000 0.300 41 F C 0.437 175.617 175.800 -1.034 0.000 1.116 41 F CA -0.038 57.483 58.000 -0.798 0.000 1.375 41 F CB 0.323 38.671 39.000 -1.086 0.000 1.109 41 F HN -0.124 nan 8.300 nan 0.000 0.585 42 F N 0.369 120.196 119.950 -0.205 0.000 2.879 42 F HA 0.205 4.730 4.527 -0.003 0.000 0.354 42 F C 1.454 177.115 175.800 -0.231 0.000 1.291 42 F CA -0.655 57.044 58.000 -0.502 0.000 1.238 42 F CB -0.432 38.078 39.000 -0.817 0.000 1.005 42 F HN 0.039 nan 8.300 nan 0.000 0.508 43 E N -0.490 119.695 120.200 -0.025 0.000 2.347 43 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 43 E C 1.616 178.277 176.600 0.102 0.000 1.008 43 E CA 1.290 57.713 56.400 0.038 0.000 0.852 43 E CB -0.160 29.541 29.700 0.002 0.000 0.783 43 E HN 0.429 nan 8.360 nan 0.000 0.505 44 S N -0.299 115.487 115.700 0.143 0.000 2.593 44 S HA 0.104 4.573 4.470 -0.002 0.000 0.217 44 S C 1.331 176.161 174.600 0.384 0.000 0.966 44 S CA -0.402 57.929 58.200 0.218 0.000 0.914 44 S CB -0.658 62.662 63.200 0.201 0.000 0.776 44 S HN 0.325 nan 8.310 nan 0.000 0.523 45 F N 2.040 122.050 119.950 0.100 0.000 2.743 45 F HA 0.314 4.840 4.527 -0.002 0.000 0.297 45 F C 1.982 177.811 175.800 0.049 0.000 1.131 45 F CA 0.007 58.053 58.000 0.077 0.000 1.426 45 F CB 0.132 39.182 39.000 0.085 0.000 1.116 45 F HN 0.565 nan 8.300 nan 0.000 0.583 46 G N 0.840 109.777 108.800 0.229 0.000 2.503 46 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.235 46 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.235 46 G C -0.890 174.076 174.900 0.110 0.000 1.179 46 G CA -0.276 44.902 45.100 0.131 0.000 0.944 46 G HN 0.191 nan 8.290 nan 0.000 0.580 47 D N 1.180 121.626 120.400 0.077 0.000 2.363 47 D HA 0.466 5.105 4.640 -0.002 0.000 0.263 47 D C 1.161 177.498 176.300 0.062 0.000 1.258 47 D CA 0.327 54.362 54.000 0.057 0.000 0.907 47 D CB 0.077 40.899 40.800 0.037 0.000 1.107 47 D HN 0.478 nan 8.370 nan 0.000 0.495 48 L N 2.990 124.248 121.223 0.059 0.000 3.358 48 L HA 0.078 4.417 4.340 -0.002 0.000 0.301 48 L C 1.833 178.723 176.870 0.034 0.000 1.276 48 L CA -0.147 54.724 54.840 0.053 0.000 1.028 48 L CB 0.206 42.310 42.059 0.076 0.000 1.421 48 L HN 0.385 nan 8.230 nan 0.000 0.604 49 S N -0.966 114.751 115.700 0.029 0.000 2.399 49 S HA -0.063 4.405 4.470 -0.002 0.000 0.231 49 S C 1.070 175.676 174.600 0.011 0.000 1.022 49 S CA 1.143 59.355 58.200 0.020 0.000 0.983 49 S CB -0.410 62.801 63.200 0.019 0.000 0.803 49 S HN 0.514 nan 8.310 nan 0.000 0.480 50 T N -3.389 111.169 114.554 0.007 0.000 2.838 50 T HA 0.604 4.952 4.350 -0.002 0.000 0.292 50 T C -2.743 171.952 174.700 -0.009 0.000 1.113 50 T CA -1.771 60.328 62.100 -0.003 0.000 1.008 50 T CB 1.348 70.214 68.868 -0.003 0.000 1.259 50 T HN -0.185 nan 8.240 nan 0.000 0.520 51 P HA -0.040 nan 4.420 nan 0.000 0.215 51 P C 1.013 178.300 177.300 -0.021 0.000 1.153 51 P CA 1.088 64.172 63.100 -0.027 0.000 0.853 51 P CB -0.003 31.676 31.700 -0.035 0.000 0.788 52 D N -0.536 119.854 120.400 -0.016 0.000 2.144 52 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 52 D C 1.958 178.253 176.300 -0.009 0.000 0.978 52 D CA 1.394 55.386 54.000 -0.014 0.000 0.833 52 D CB -0.495 40.298 40.800 -0.012 0.000 0.961 52 D HN 0.096 nan 8.370 nan 0.000 0.470 53 A N 0.904 123.723 122.820 -0.003 0.000 1.933 53 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 53 A C 2.530 180.119 177.584 0.009 0.000 1.175 53 A CA 1.098 53.138 52.037 0.005 0.000 0.628 53 A CB -0.525 18.482 19.000 0.012 0.000 0.814 53 A HN 0.130 nan 8.150 nan 0.000 0.444 54 V N -0.329 119.587 119.914 0.004 0.000 2.300 54 V HA -0.193 3.925 4.120 -0.002 0.000 0.241 54 V C 2.598 178.688 176.094 -0.006 0.000 1.034 54 V CA 1.717 64.019 62.300 0.004 0.000 1.021 54 V CB -0.651 31.168 31.823 -0.007 0.000 0.662 54 V HN 0.460 nan 8.190 nan 0.000 0.458 55 M N 0.849 120.439 119.600 -0.016 0.000 2.144 55 M HA -0.129 4.350 4.480 -0.002 0.000 0.260 55 M C 2.055 178.345 176.300 -0.017 0.000 1.067 55 M CA 2.150 57.438 55.300 -0.020 0.000 1.095 55 M CB -1.722 30.863 32.600 -0.025 0.000 1.365 55 M HN 0.467 nan 8.290 nan 0.000 0.406 56 G N -0.530 108.262 108.800 -0.014 0.000 2.986 56 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.213 56 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.213 56 G C 0.631 175.521 174.900 -0.018 0.000 1.156 56 G CA -0.277 44.813 45.100 -0.016 0.000 0.763 56 G HN 0.406 nan 8.290 nan 0.000 0.547 57 N N 1.798 120.489 118.700 -0.014 0.000 2.434 57 N HA 0.046 4.784 4.740 -0.002 0.000 0.268 57 N C -0.939 174.540 175.510 -0.051 0.000 1.256 57 N CA -1.375 51.662 53.050 -0.021 0.000 0.914 57 N CB 1.877 40.368 38.487 0.007 0.000 1.088 57 N HN -0.003 nan 8.380 nan 0.000 0.478 58 P HA -0.178 nan 4.420 nan 0.000 0.216 58 P C 0.719 177.937 177.300 -0.136 0.000 1.150 58 P CA 1.542 64.595 63.100 -0.079 0.000 0.843 58 P CB 0.398 32.058 31.700 -0.066 0.000 0.787 59 K N -0.433 119.830 120.400 -0.228 0.000 2.097 59 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 59 K C 2.168 178.485 176.600 -0.472 0.000 1.050 59 K CA 0.994 56.982 56.287 -0.499 0.000 0.938 59 K CB -0.634 31.350 32.500 -0.861 0.000 0.718 59 K HN 0.012 nan 8.250 nan 0.000 0.442 60 V N 2.221 122.014 119.914 -0.201 0.000 2.358 60 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 60 V C 2.146 178.243 176.094 0.005 0.000 1.047 60 V CA 1.640 63.946 62.300 0.010 0.000 1.035 60 V CB -0.363 31.478 31.823 0.030 0.000 0.658 60 V HN 0.286 nan 8.190 nan 0.000 0.452 61 K N 0.304 120.683 120.400 -0.035 0.000 2.026 61 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 61 K C 2.302 178.894 176.600 -0.012 0.000 1.048 61 K CA 1.616 57.890 56.287 -0.022 0.000 0.929 61 K CB -0.444 32.038 32.500 -0.031 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.439 62 A N 0.878 123.682 122.820 -0.027 0.000 1.898 62 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 62 A C 1.971 179.583 177.584 0.047 0.000 1.181 62 A CA 1.613 53.646 52.037 -0.006 0.000 0.620 62 A CB -0.668 18.306 19.000 -0.042 0.000 0.819 62 A HN 0.324 nan 8.150 nan 0.000 0.442 63 H N -0.290 118.773 119.070 -0.012 0.000 2.326 63 H HA -0.007 4.548 4.556 -0.002 0.000 0.301 63 H C 2.232 177.619 175.328 0.098 0.000 1.081 63 H CA 1.744 57.854 56.048 0.103 0.000 1.334 63 H CB -0.577 29.345 29.762 0.266 0.000 1.385 63 H HN 0.350 nan 8.280 nan 0.000 0.504 64 G N 0.528 109.341 108.800 0.020 0.000 2.442 64 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.219 64 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.219 64 G C 1.680 176.560 174.900 -0.033 0.000 1.141 64 G CA 1.018 46.104 45.100 -0.023 0.000 0.763 64 G HN 0.532 nan 8.290 nan 0.000 0.554 65 K N 0.617 121.008 120.400 -0.016 0.000 2.097 65 K HA -0.028 4.291 4.320 -0.002 0.000 0.205 65 K C 2.308 178.917 176.600 0.016 0.000 1.050 65 K CA 1.453 57.745 56.287 0.007 0.000 0.938 65 K CB -0.249 32.257 32.500 0.010 0.000 0.718 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 K N 0.676 121.061 120.400 -0.025 0.000 1.985 66 K HA -0.104 4.215 4.320 -0.002 0.000 0.210 66 K C 2.036 178.635 176.600 -0.002 0.000 1.047 66 K CA 1.557 57.833 56.287 -0.019 0.000 0.932 66 K CB -0.092 32.369 32.500 -0.065 0.000 0.716 66 K HN 0.033 nan 8.250 nan 0.000 0.439 67 V N 1.931 121.791 119.914 -0.089 0.000 2.287 67 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 67 V C 2.358 178.525 176.094 0.121 0.000 1.053 67 V CA 1.623 63.929 62.300 0.010 0.000 1.027 67 V CB -0.334 31.462 31.823 -0.046 0.000 0.646 67 V HN 0.426 nan 8.190 nan 0.000 0.447 68 L N -0.006 121.277 121.223 0.101 0.000 2.201 68 L HA -0.057 4.281 4.340 -0.002 0.000 0.212 68 L C 2.423 179.479 176.870 0.310 0.000 1.105 68 L CA 1.609 56.570 54.840 0.202 0.000 0.775 68 L CB -1.045 41.094 42.059 0.135 0.000 0.913 68 L HN 0.503 nan 8.230 nan 0.000 0.440 69 G N -0.579 108.345 108.800 0.207 0.000 2.404 69 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 69 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 69 G C 1.703 176.735 174.900 0.220 0.000 1.174 69 G CA 0.734 45.953 45.100 0.198 0.000 0.780 69 G HN 0.482 nan 8.290 nan 0.000 0.537 70 A N 0.181 123.133 122.820 0.220 0.000 1.933 70 A HA 0.090 4.408 4.320 -0.002 0.000 0.218 70 A C 2.166 179.954 177.584 0.339 0.000 1.175 70 A CA 1.474 53.653 52.037 0.236 0.000 0.628 70 A CB -0.502 18.656 19.000 0.263 0.000 0.814 70 A HN 0.433 nan 8.150 nan 0.000 0.444 71 F N 1.102 121.182 119.950 0.217 0.000 2.146 71 F HA -0.133 4.392 4.527 -0.002 0.000 0.298 71 F C 2.470 178.328 175.800 0.096 0.000 1.096 71 F CA 1.784 59.901 58.000 0.196 0.000 1.275 71 F CB -0.081 38.985 39.000 0.111 0.000 1.008 71 F HN 0.200 nan 8.300 nan 0.000 0.480 72 S N 0.291 116.218 115.700 0.378 0.000 2.382 72 S HA -0.203 4.266 4.470 -0.002 0.000 0.228 72 S C 1.414 176.043 174.600 0.049 0.000 1.027 72 S CA 1.498 59.853 58.200 0.258 0.000 0.991 72 S CB -0.466 63.042 63.200 0.514 0.000 0.823 72 S HN 0.451 nan 8.310 nan 0.000 0.469 73 D N 1.310 121.749 120.400 0.065 0.000 2.144 73 D HA -0.002 4.637 4.640 -0.002 0.000 0.200 73 D C 2.163 178.432 176.300 -0.052 0.000 0.978 73 D CA 1.111 55.119 54.000 0.013 0.000 0.833 73 D CB -0.862 39.939 40.800 0.002 0.000 0.961 73 D HN 0.444 nan 8.370 nan 0.000 0.470 74 G N 0.806 109.518 108.800 -0.147 0.000 2.442 74 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 74 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 74 G C 1.555 176.319 174.900 -0.226 0.000 1.141 74 G CA 0.159 45.146 45.100 -0.188 0.000 0.763 74 G HN 0.264 nan 8.290 nan 0.000 0.554 75 L N 0.430 121.444 121.223 -0.349 0.000 2.353 75 L HA -0.000 4.338 4.340 -0.002 0.000 0.220 75 L C 2.873 179.573 176.870 -0.284 0.000 1.133 75 L CA 1.004 55.609 54.840 -0.392 0.000 0.798 75 L CB -0.263 41.446 42.059 -0.584 0.000 0.922 75 L HN 0.380 nan 8.230 nan 0.000 0.445 76 A N -1.942 120.711 122.820 -0.279 0.000 2.308 76 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 76 A C 0.447 177.583 177.584 -0.747 0.000 1.216 76 A CA 0.056 51.835 52.037 -0.429 0.000 0.864 76 A CB -0.313 18.434 19.000 -0.421 0.000 0.902 76 A HN 0.502 nan 8.150 nan 0.000 0.499 77 H N -1.362 117.614 119.070 -0.156 0.000 2.674 77 H HA 0.274 4.829 4.556 -0.002 0.000 0.235 77 H C 0.598 175.840 175.328 -0.142 0.000 1.330 77 H CA -0.455 55.505 56.048 -0.146 0.000 1.052 77 H CB 0.483 30.143 29.762 -0.171 0.000 1.954 77 H HN 0.179 nan 8.280 nan 0.000 0.566 78 L N 0.537 121.698 121.223 -0.104 0.000 2.450 78 L HA -0.105 4.234 4.340 -0.002 0.000 0.224 78 L C 1.304 178.128 176.870 -0.076 0.000 1.149 78 L CA 1.508 56.281 54.840 -0.113 0.000 0.816 78 L CB -0.089 41.875 42.059 -0.158 0.000 0.932 78 L HN 0.432 nan 8.230 nan 0.000 0.449 79 D N -1.401 118.966 120.400 -0.054 0.000 2.305 79 D HA -0.020 4.619 4.640 -0.002 0.000 0.206 79 D C 0.538 176.820 176.300 -0.030 0.000 0.974 79 D CA 0.486 54.463 54.000 -0.039 0.000 0.871 79 D CB 0.205 40.985 40.800 -0.033 0.000 0.947 79 D HN 0.171 nan 8.370 nan 0.000 0.516 80 N N 0.077 118.765 118.700 -0.021 0.000 2.711 80 N HA 0.137 4.876 4.740 -0.002 0.000 0.263 80 N C 0.437 175.916 175.510 -0.052 0.000 1.667 80 N CA -0.031 52.995 53.050 -0.040 0.000 0.785 80 N CB 0.076 38.538 38.487 -0.042 0.000 1.231 80 N HN -0.073 nan 8.380 nan 0.000 0.503 81 L N 0.446 121.651 121.223 -0.031 0.000 2.109 81 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 81 L C 2.049 178.945 176.870 0.044 0.000 1.086 81 L CA 0.857 55.724 54.840 0.046 0.000 0.760 81 L CB -0.101 42.002 42.059 0.073 0.000 0.910 81 L HN 0.321 nan 8.230 nan 0.000 0.437 82 K N 0.213 120.555 120.400 -0.097 0.000 2.063 82 K HA -0.129 4.189 4.320 -0.002 0.000 0.208 82 K C 2.128 178.614 176.600 -0.190 0.000 1.048 82 K CA 1.518 57.621 56.287 -0.307 0.000 0.928 82 K CB -0.581 31.615 32.500 -0.507 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.442 83 G N 1.179 109.904 108.800 -0.124 0.000 2.414 83 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.215 83 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.215 83 G C 1.539 176.369 174.900 -0.118 0.000 1.188 83 G CA 1.312 46.360 45.100 -0.087 0.000 0.783 83 G HN 0.208 nan 8.290 nan 0.000 0.537 84 T N 0.987 115.417 114.554 -0.208 0.000 2.665 84 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 84 T C 1.815 176.252 174.700 -0.438 0.000 1.035 84 T CA 1.264 63.116 62.100 -0.413 0.000 1.151 84 T CB -0.355 68.167 68.868 -0.576 0.000 0.862 84 T HN 0.270 nan 8.240 nan 0.000 0.438 85 F N 0.669 120.583 119.950 -0.059 0.000 2.732 85 F HA 0.451 4.977 4.527 -0.002 0.000 0.303 85 F C 2.139 177.979 175.800 0.067 0.000 1.110 85 F CA -0.348 57.641 58.000 -0.019 0.000 1.355 85 F CB -0.302 38.662 39.000 -0.059 0.000 1.081 85 F HN 0.104 nan 8.300 nan 0.000 0.565 86 A N 0.591 123.554 122.820 0.240 0.000 1.873 86 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 86 A C 2.384 180.051 177.584 0.138 0.000 1.193 86 A CA 2.630 54.833 52.037 0.277 0.000 0.629 86 A CB -1.329 17.808 19.000 0.228 0.000 0.826 86 A HN 0.400 nan 8.150 nan 0.000 0.447 87 T N -2.160 112.448 114.554 0.089 0.000 2.867 87 T HA -0.076 4.272 4.350 -0.002 0.000 0.268 87 T C 1.675 176.434 174.700 0.098 0.000 1.057 87 T CA 1.389 63.527 62.100 0.062 0.000 1.136 87 T CB -0.324 68.565 68.868 0.034 0.000 0.874 87 T HN 0.100 nan 8.240 nan 0.000 0.466 88 L N 1.458 122.777 121.223 0.160 0.000 2.072 88 L HA 0.133 4.472 4.340 -0.002 0.000 0.205 88 L C 2.930 179.962 176.870 0.269 0.000 1.079 88 L CA 1.366 56.358 54.840 0.253 0.000 0.752 88 L CB -1.219 41.025 42.059 0.308 0.000 0.906 88 L HN 0.383 nan 8.230 nan 0.000 0.436 89 S N -0.789 115.016 115.700 0.176 0.000 2.359 89 S HA -0.223 4.245 4.470 -0.002 0.000 0.224 89 S C 1.892 176.516 174.600 0.040 0.000 1.035 89 S CA 1.605 59.888 58.200 0.138 0.000 1.018 89 S CB -0.148 63.126 63.200 0.124 0.000 0.876 89 S HN 0.543 nan 8.310 nan 0.000 0.448 90 E N 0.203 120.397 120.200 -0.010 0.000 2.077 90 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 90 E C 2.100 178.648 176.600 -0.088 0.000 0.989 90 E CA 1.349 57.698 56.400 -0.084 0.000 0.800 90 E CB -0.294 29.375 29.700 -0.052 0.000 0.746 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 L N 0.524 121.744 121.223 -0.006 0.000 1.994 91 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 91 L C 2.065 178.874 176.870 -0.102 0.000 1.071 91 L CA 1.986 56.798 54.840 -0.046 0.000 0.745 91 L CB -0.333 41.721 42.059 -0.009 0.000 0.892 91 L HN 0.108 nan 8.230 nan 0.000 0.431 92 H N -2.109 116.949 119.070 -0.020 0.000 2.387 92 H HA -0.193 4.362 4.556 -0.002 0.000 0.299 92 H C 2.333 177.614 175.328 -0.079 0.000 1.090 92 H CA 1.779 57.865 56.048 0.063 0.000 1.332 92 H CB -0.616 29.378 29.762 0.386 0.000 1.386 92 H HN 0.570 nan 8.280 nan 0.000 0.516 93 C N 0.472 119.597 119.300 -0.292 0.000 2.610 93 C HA -0.109 4.350 4.460 -0.002 0.000 0.285 93 C C 2.321 177.133 174.990 -0.297 0.000 1.267 93 C CA 1.199 59.805 59.018 -0.687 0.000 1.716 93 C CB -0.532 26.477 27.740 -1.218 0.000 2.117 93 C HN 0.556 nan 8.230 nan 0.000 0.481 94 D N 0.063 120.311 120.400 -0.254 0.000 2.183 94 D HA -0.053 4.586 4.640 -0.002 0.000 0.203 94 D C 2.124 178.269 176.300 -0.260 0.000 0.969 94 D CA 1.283 55.187 54.000 -0.159 0.000 0.842 94 D CB -0.233 40.504 40.800 -0.105 0.000 0.957 94 D HN 0.478 nan 8.370 nan 0.000 0.484 95 K N -0.276 119.930 120.400 -0.323 0.000 2.172 95 K HA 0.244 4.562 4.320 -0.002 0.000 0.203 95 K C 2.100 178.358 176.600 -0.570 0.000 1.040 95 K CA 0.168 56.245 56.287 -0.351 0.000 0.974 95 K CB 0.082 32.466 32.500 -0.193 0.000 0.857 95 K HN -0.022 nan 8.250 nan 0.000 0.464 96 L N 0.202 121.158 121.223 -0.445 0.000 2.341 96 L HA 0.047 4.386 4.340 -0.002 0.000 0.214 96 L C -0.292 176.440 176.870 -0.230 0.000 1.115 96 L CA 0.245 54.895 54.840 -0.317 0.000 0.820 96 L CB -0.600 41.292 42.059 -0.278 0.000 0.944 96 L HN 0.421 nan 8.230 nan 0.000 0.452 97 H N -0.986 118.110 119.070 0.043 0.000 2.748 97 H HA -0.098 4.457 4.556 -0.002 0.000 0.322 97 H C -0.374 175.071 175.328 0.194 0.000 1.208 97 H CA 0.100 56.217 56.048 0.115 0.000 1.151 97 H CB -2.189 27.640 29.762 0.112 0.000 1.505 97 H HN 0.102 nan 8.280 nan 0.000 0.429 98 V N 1.625 121.641 119.914 0.169 0.000 2.364 98 V HA 0.034 4.153 4.120 -0.002 0.000 0.272 98 V C 0.990 177.091 176.094 0.012 0.000 1.036 98 V CA -0.563 61.681 62.300 -0.094 0.000 0.880 98 V CB 1.693 33.308 31.823 -0.348 0.000 0.991 98 V HN 0.324 nan 8.190 nan 0.000 0.460 99 D N 8.081 128.494 120.400 0.022 0.000 2.487 99 D HA 0.042 4.681 4.640 -0.002 0.000 0.243 99 D C -1.428 174.600 176.300 -0.453 0.000 1.154 99 D CA -1.515 52.429 54.000 -0.093 0.000 0.876 99 D CB 1.743 42.563 40.800 0.032 0.000 1.161 99 D HN 0.242 nan 8.370 nan 0.000 0.478 100 P HA -0.138 nan 4.420 nan 0.000 0.223 100 P C 0.953 177.989 177.300 -0.440 0.000 1.144 100 P CA 0.722 63.405 63.100 -0.695 0.000 0.783 100 P CB 0.290 31.697 31.700 -0.489 0.000 0.771 101 E N 0.523 120.554 120.200 -0.281 0.000 2.209 101 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 101 E C 1.575 178.077 176.600 -0.164 0.000 0.993 101 E CA 1.468 57.780 56.400 -0.146 0.000 0.819 101 E CB -1.135 28.527 29.700 -0.063 0.000 0.745 101 E HN 0.270 nan 8.360 nan 0.000 0.477 102 N N -1.086 117.444 118.700 -0.282 0.000 2.149 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 102 N C 1.181 176.591 175.510 -0.168 0.000 1.019 102 N CA 1.394 54.300 53.050 -0.240 0.000 0.857 102 N CB -0.222 38.062 38.487 -0.338 0.000 0.997 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 F N 1.157 121.063 119.950 -0.073 0.000 2.234 103 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 103 F C 2.109 177.871 175.800 -0.063 0.000 1.087 103 F CA 0.733 58.681 58.000 -0.086 0.000 1.340 103 F CB -0.446 38.473 39.000 -0.135 0.000 1.031 103 F HN 0.049 nan 8.300 nan 0.000 0.500 104 R N 0.410 120.947 120.500 0.061 0.000 2.100 104 R HA 0.046 4.384 4.340 -0.002 0.000 0.220 104 R C 2.142 178.439 176.300 -0.005 0.000 1.091 104 R CA 0.864 56.985 56.100 0.035 0.000 0.986 104 R CB -0.997 29.311 30.300 0.013 0.000 0.888 104 R HN 0.326 nan 8.270 nan 0.000 0.444 105 L N 1.116 122.296 121.223 -0.072 0.000 2.012 105 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 105 L C 2.565 179.416 176.870 -0.032 0.000 1.073 105 L CA 0.973 55.714 54.840 -0.164 0.000 0.748 105 L CB -0.570 41.274 42.059 -0.358 0.000 0.891 105 L HN 0.119 nan 8.230 nan 0.000 0.431 106 L N 0.387 121.618 121.223 0.014 0.000 2.079 106 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 106 L C 2.344 179.231 176.870 0.028 0.000 1.081 106 L CA 2.099 56.965 54.840 0.043 0.000 0.752 106 L CB -0.999 41.104 42.059 0.074 0.000 0.896 106 L HN 0.161 nan 8.230 nan 0.000 0.433 107 G N -0.817 108.012 108.800 0.048 0.000 2.446 107 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.217 107 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.217 107 G C 1.448 176.388 174.900 0.067 0.000 1.168 107 G CA 0.898 46.036 45.100 0.065 0.000 0.771 107 G HN 0.451 nan 8.290 nan 0.000 0.551 108 N N 0.243 118.983 118.700 0.065 0.000 2.120 108 N HA -0.083 4.656 4.740 -0.002 0.000 0.188 108 N C 2.338 177.895 175.510 0.078 0.000 1.024 108 N CA 0.962 54.062 53.050 0.083 0.000 0.852 108 N CB -0.568 37.968 38.487 0.081 0.000 1.003 108 N HN 0.182 nan 8.380 nan 0.000 0.424 109 V N 1.348 121.309 119.914 0.077 0.000 2.287 109 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 109 V C 2.371 178.457 176.094 -0.013 0.000 1.053 109 V CA 1.149 63.480 62.300 0.052 0.000 1.027 109 V CB -0.571 31.298 31.823 0.076 0.000 0.646 109 V HN 0.215 nan 8.190 nan 0.000 0.447 110 L N 0.039 121.242 121.223 -0.033 0.000 2.013 110 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 110 L C 2.353 179.165 176.870 -0.096 0.000 1.073 110 L CA 1.974 56.762 54.840 -0.087 0.000 0.753 110 L CB -0.591 41.387 42.059 -0.134 0.000 0.890 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 V N -1.270 118.632 119.914 -0.021 0.000 2.407 111 V HA -0.345 3.774 4.120 -0.002 0.000 0.248 111 V C 2.603 178.624 176.094 -0.122 0.000 1.055 111 V CA 1.813 64.107 62.300 -0.010 0.000 1.049 111 V CB -0.782 31.152 31.823 0.186 0.000 0.662 111 V HN 0.657 nan 8.190 nan 0.000 0.455 112 C N -0.915 118.356 119.300 -0.049 0.000 2.446 112 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 112 C C 2.736 177.673 174.990 -0.089 0.000 1.275 112 C CA 0.634 59.625 59.018 -0.045 0.000 1.727 112 C CB -0.761 26.972 27.740 -0.012 0.000 2.010 112 C HN 0.434 nan 8.230 nan 0.000 0.486 113 V N 1.231 121.074 119.914 -0.118 0.000 2.343 113 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 113 V C 2.325 178.296 176.094 -0.204 0.000 1.051 113 V CA 1.893 64.119 62.300 -0.123 0.000 1.036 113 V CB -0.593 31.118 31.823 -0.187 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 L N -0.053 120.948 121.223 -0.371 0.000 2.131 114 L HA -0.128 4.210 4.340 -0.002 0.000 0.210 114 L C 2.673 179.222 176.870 -0.534 0.000 1.092 114 L CA 1.409 55.957 54.840 -0.485 0.000 0.759 114 L CB -0.802 40.761 42.059 -0.827 0.000 0.903 114 L HN 0.359 nan 8.230 nan 0.000 0.435 115 A N -1.005 121.443 122.820 -0.620 0.000 1.898 115 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 115 A C 2.250 179.850 177.584 0.026 0.000 1.181 115 A CA 1.358 53.246 52.037 -0.249 0.000 0.620 115 A CB -0.904 18.074 19.000 -0.037 0.000 0.819 115 A HN 0.469 nan 8.150 nan 0.000 0.442 116 H N -1.193 117.845 119.070 -0.052 0.000 2.289 116 H HA -0.206 4.349 4.556 -0.001 0.000 0.296 116 H C 2.075 177.404 175.328 0.001 0.000 1.091 116 H CA 2.153 58.208 56.048 0.010 0.000 1.274 116 H CB -0.160 29.643 29.762 0.068 0.000 1.364 116 H HN 0.717 nan 8.280 nan 0.000 0.490 117 H N -1.375 117.554 119.070 -0.235 0.000 2.333 117 H HA -0.097 4.458 4.556 -0.002 0.000 0.302 117 H C 1.844 176.860 175.328 -0.519 0.000 1.075 117 H CA 1.202 56.983 56.048 -0.444 0.000 1.348 117 H CB -0.045 29.404 29.762 -0.523 0.000 1.393 117 H HN 0.332 nan 8.280 nan 0.000 0.509 118 F N 0.532 120.480 119.950 -0.004 0.000 2.776 118 F HA 0.126 4.652 4.527 -0.002 0.000 0.300 118 F C 1.919 177.743 175.800 0.041 0.000 1.116 118 F CA 0.360 58.373 58.000 0.022 0.000 1.375 118 F CB 0.167 39.210 39.000 0.072 0.000 1.109 118 F HN 0.259 nan 8.300 nan 0.000 0.585 119 G N 1.871 110.757 108.800 0.144 0.000 2.652 119 G HA2 -0.484 3.475 3.960 -0.002 0.000 0.318 119 G HA3 -0.484 3.475 3.960 -0.002 0.000 0.318 119 G C 1.485 176.498 174.900 0.188 0.000 1.295 119 G CA 0.770 45.943 45.100 0.121 0.000 0.999 119 G HN 0.318 nan 8.290 nan 0.000 0.548 120 K N 1.555 122.035 120.400 0.134 0.000 2.286 120 K HA -0.124 4.195 4.320 -0.002 0.000 0.203 120 K C 2.047 178.734 176.600 0.145 0.000 1.045 120 K CA 2.547 58.908 56.287 0.123 0.000 0.935 120 K CB -0.474 32.074 32.500 0.081 0.000 0.737 120 K HN 0.758 nan 8.250 nan 0.000 0.460 121 E N -0.450 119.865 120.200 0.191 0.000 2.268 121 E HA -0.090 4.258 4.350 -0.002 0.000 0.195 121 E C -0.317 176.404 176.600 0.201 0.000 0.995 121 E CA 0.086 56.598 56.400 0.188 0.000 0.836 121 E CB -0.043 29.809 29.700 0.254 0.000 0.763 121 E HN 0.276 nan 8.360 nan 0.000 0.491 122 F N 2.441 122.447 119.950 0.094 0.000 2.626 122 F HA 0.078 4.604 4.527 -0.002 0.000 0.353 122 F C 0.203 176.042 175.800 0.066 0.000 1.230 122 F CA -0.395 57.644 58.000 0.066 0.000 1.298 122 F CB -0.326 38.730 39.000 0.093 0.000 1.670 122 F HN -0.213 nan 8.300 nan 0.000 0.633 123 T N 1.938 116.439 114.554 -0.088 0.000 2.856 123 T HA 0.160 4.509 4.350 -0.002 0.000 0.306 123 T C -1.547 173.051 174.700 -0.170 0.000 1.062 123 T CA -1.387 60.665 62.100 -0.080 0.000 1.083 123 T CB 1.075 69.915 68.868 -0.048 0.000 0.984 123 T HN 0.179 nan 8.240 nan 0.000 0.542 124 P HA -0.112 nan 4.420 nan 0.000 0.217 124 P C -1.340 175.898 177.300 -0.103 0.000 1.162 124 P CA 1.633 64.692 63.100 -0.069 0.000 0.901 124 P CB -1.122 30.565 31.700 -0.021 0.000 0.793 125 P HA -0.038 nan 4.420 nan 0.000 0.223 125 P C 1.534 178.760 177.300 -0.123 0.000 1.151 125 P CA 0.892 63.941 63.100 -0.084 0.000 0.787 125 P CB -0.360 31.305 31.700 -0.059 0.000 0.788 126 V N 0.209 120.002 119.914 -0.202 0.000 2.488 126 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 126 V C 2.832 178.735 176.094 -0.318 0.000 1.046 126 V CA 1.603 63.767 62.300 -0.226 0.000 1.053 126 V CB -1.059 30.616 31.823 -0.247 0.000 0.679 126 V HN 0.168 nan 8.190 nan 0.000 0.458 127 Q N 0.313 119.777 119.800 -0.561 0.000 2.084 127 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 127 Q C 2.244 178.224 176.000 -0.032 0.000 0.978 127 Q CA 2.012 57.568 55.803 -0.412 0.000 0.844 127 Q CB -0.258 28.336 28.738 -0.241 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.426 128 A N 0.826 123.614 122.820 -0.053 0.000 1.940 128 A HA -0.145 4.173 4.320 -0.002 0.000 0.219 128 A C 2.260 179.842 177.584 -0.004 0.000 1.176 128 A CA 1.799 53.833 52.037 -0.006 0.000 0.631 128 A CB -0.891 18.097 19.000 -0.019 0.000 0.814 128 A HN 0.581 nan 8.150 nan 0.000 0.446 129 A N -1.654 121.143 122.820 -0.038 0.000 1.897 129 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 129 A C 2.074 179.598 177.584 -0.099 0.000 1.181 129 A CA 1.414 53.393 52.037 -0.097 0.000 0.620 129 A CB -0.769 18.136 19.000 -0.159 0.000 0.821 129 A HN 0.547 nan 8.150 nan 0.000 0.443 130 Y N 0.411 120.728 120.300 0.029 0.000 2.274 130 Y HA -0.210 4.338 4.550 -0.002 0.000 0.290 130 Y C 2.835 178.806 175.900 0.118 0.000 1.145 130 Y CA 1.697 59.873 58.100 0.126 0.000 1.203 130 Y CB -0.075 38.559 38.460 0.291 0.000 0.984 130 Y HN 0.316 nan 8.280 nan 0.000 0.533 131 Q N 0.484 120.412 119.800 0.213 0.000 2.084 131 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 131 Q C 2.083 178.138 176.000 0.092 0.000 0.978 131 Q CA 1.477 57.371 55.803 0.151 0.000 0.844 131 Q CB -0.351 28.456 28.738 0.115 0.000 0.898 131 Q HN 0.495 nan 8.270 nan 0.000 0.426 132 K N -0.044 120.384 120.400 0.046 0.000 2.057 132 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 132 K C 2.224 178.820 176.600 -0.006 0.000 1.049 132 K CA 1.230 57.524 56.287 0.011 0.000 0.931 132 K CB -0.067 32.421 32.500 -0.020 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.208 121.107 119.914 -0.025 0.000 2.270 133 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 133 V C 2.344 178.453 176.094 0.025 0.000 1.043 133 V CA 1.934 64.199 62.300 -0.059 0.000 1.014 133 V CB -0.493 31.232 31.823 -0.164 0.000 0.645 133 V HN 0.283 nan 8.190 nan 0.000 0.447 134 V N -0.566 119.439 119.914 0.152 0.000 2.594 134 V HA -0.120 3.999 4.120 -0.002 0.000 0.253 134 V C 2.386 178.538 176.094 0.097 0.000 1.069 134 V CA 1.940 64.362 62.300 0.204 0.000 1.082 134 V CB -1.158 30.811 31.823 0.244 0.000 0.680 134 V HN 0.380 nan 8.190 nan 0.000 0.469 135 A N 1.252 124.110 122.820 0.063 0.000 1.898 135 A HA 0.135 4.453 4.320 -0.002 0.000 0.216 135 A C 2.396 179.979 177.584 -0.001 0.000 1.181 135 A CA 1.698 53.755 52.037 0.033 0.000 0.620 135 A CB -1.449 17.572 19.000 0.035 0.000 0.819 135 A HN 0.699 nan 8.150 nan 0.000 0.442 136 G N -0.393 108.395 108.800 -0.019 0.000 2.421 136 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.216 136 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.216 136 G C 1.516 176.363 174.900 -0.088 0.000 1.171 136 G CA 1.303 46.375 45.100 -0.047 0.000 0.775 136 G HN 0.302 nan 8.290 nan 0.000 0.543 137 V N 1.640 121.479 119.914 -0.127 0.000 2.295 137 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 137 V C 3.356 179.254 176.094 -0.326 0.000 1.049 137 V CA 2.051 64.175 62.300 -0.293 0.000 1.024 137 V CB -0.993 30.644 31.823 -0.309 0.000 0.648 137 V HN 0.477 nan 8.190 nan 0.000 0.447 138 A N 0.320 123.050 122.820 -0.151 0.000 1.917 138 A HA -0.315 4.003 4.320 -0.002 0.000 0.219 138 A C 2.044 179.592 177.584 -0.060 0.000 1.182 138 A CA 2.521 54.513 52.037 -0.074 0.000 0.633 138 A CB -0.949 18.083 19.000 0.053 0.000 0.819 138 A HN 0.721 nan 8.150 nan 0.000 0.448 139 N N -0.065 118.608 118.700 -0.045 0.000 2.084 139 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 139 N C 2.022 177.533 175.510 0.002 0.000 1.030 139 N CA 1.059 54.104 53.050 -0.008 0.000 0.849 139 N CB -0.281 38.203 38.487 -0.005 0.000 1.012 139 N HN 0.501 nan 8.380 nan 0.000 0.423 140 A N 1.278 124.061 122.820 -0.061 0.000 1.908 140 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 140 A C 2.114 179.737 177.584 0.066 0.000 1.181 140 A CA 1.130 53.151 52.037 -0.026 0.000 0.627 140 A CB -0.720 18.276 19.000 -0.008 0.000 0.818 140 A HN 0.202 nan 8.150 nan 0.000 0.445 141 L N -1.234 119.857 121.223 -0.219 0.000 2.291 141 L HA -0.084 4.255 4.340 -0.002 0.000 0.214 141 L C 2.626 179.520 176.870 0.040 0.000 1.120 141 L CA 0.789 55.429 54.840 -0.332 0.000 0.799 141 L CB -0.167 41.213 42.059 -1.133 0.000 0.925 141 L HN 0.439 nan 8.230 nan 0.000 0.446 142 A N -1.119 121.769 122.820 0.114 0.000 2.267 142 A HA -0.072 4.246 4.320 -0.002 0.000 0.213 142 A C 1.869 179.616 177.584 0.273 0.000 1.192 142 A CA 0.410 52.539 52.037 0.154 0.000 0.851 142 A CB -0.695 18.299 19.000 -0.011 0.000 0.881 142 A HN 0.629 nan 8.150 nan 0.000 0.494 143 H N -0.480 118.680 119.070 0.150 0.000 2.421 143 H HA 0.043 4.598 4.556 -0.002 0.000 0.298 143 H C 1.182 176.606 175.328 0.160 0.000 1.087 143 H CA 1.804 57.927 56.048 0.124 0.000 1.330 143 H CB 0.090 29.897 29.762 0.074 0.000 1.388 143 H HN 0.144 nan 8.280 nan 0.000 0.526 144 K N 0.564 120.772 120.400 -0.320 0.000 2.458 144 K HA 0.048 4.367 4.320 -0.002 0.000 0.194 144 K C -0.519 176.055 176.600 -0.043 0.000 1.024 144 K CA -0.105 56.011 56.287 -0.283 0.000 1.108 144 K CB -0.011 32.278 32.500 -0.352 0.000 0.846 144 K HN 0.395 nan 8.250 nan 0.000 0.518 145 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 145 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 145 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 145 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758